Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_CAM_opt_IR.com Output=Isavuconazole_GALJUC_2113413_CAM_opt_IR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-44705.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= 44707. 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 9-Mar-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # cam-b3lyp/6-31g(d,p) nosymm opt=(vtight, maxcycles=500) freq int=ult rafine EmpiricalDispersion=GD3 IOp(3/174=1000000) IOp(3/175=1217000) I Op(3/176=1378000) ---------------------------------------------------------------------- 1/6=500,7=1,18=20,19=15,26=4,38=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=1,71=1,74=-40,75=-5,124=31,174=1000000,175=1217000,176=1378000/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/6=500,7=1,18=20,19=15,26=4/3(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=1,71=1,74=-40,75=-5,124=31,174=1000000,175=1217000,176=1378000/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/6=500,7=1,18=20,19=15,26=4/3(-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=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 288 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3121.8234089072 Hartrees. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RCAM-B3LYP) = -1794.79805549 A.U. after 15 cycles NFock= 15 Conv=0.66D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01642 -24.80503 -24.78454 -19.22532 -14.49204 Alpha occ. eigenvalues -- -14.44046 -14.42261 -14.41026 -14.38856 -10.36341 Alpha occ. eigenvalues -- -10.35996 -10.35722 -10.35242 -10.32979 -10.32178 Alpha occ. eigenvalues -- -10.31937 -10.31734 -10.31598 -10.30569 -10.30378 Alpha occ. eigenvalues -- -10.30370 -10.29766 -10.29738 -10.29693 -10.29560 Alpha occ. eigenvalues -- -10.29285 -10.29263 -10.28866 -10.28792 -10.28140 Alpha occ. eigenvalues -- -10.26816 -8.07903 -6.04391 -6.04001 -6.03705 Alpha occ. eigenvalues -- -1.32068 -1.30561 -1.16099 -1.12432 -1.08328 Alpha occ. eigenvalues -- -0.99368 -0.98366 -0.97141 -0.97078 -0.92790 Alpha occ. eigenvalues -- -0.91538 -0.91205 -0.89075 -0.86822 -0.85798 Alpha occ. eigenvalues -- -0.84488 -0.82659 -0.82259 -0.75931 -0.74735 Alpha occ. eigenvalues -- -0.73427 -0.71751 -0.71338 -0.69520 -0.68673 Alpha occ. eigenvalues -- -0.67850 -0.66677 -0.64460 -0.64330 -0.62497 Alpha occ. eigenvalues -- -0.61532 -0.61132 -0.60316 -0.59331 -0.57938 Alpha occ. eigenvalues -- -0.56788 -0.56201 -0.55728 -0.54886 -0.54042 Alpha occ. eigenvalues -- -0.53782 -0.53726 -0.52611 -0.51853 -0.51743 Alpha occ. eigenvalues -- -0.51451 -0.51143 -0.50434 -0.50041 -0.49781 Alpha occ. eigenvalues -- -0.48491 -0.48144 -0.47886 -0.47034 -0.45833 Alpha occ. eigenvalues -- -0.45656 -0.45354 -0.44978 -0.44395 -0.43763 Alpha occ. eigenvalues -- -0.43159 -0.42670 -0.42008 -0.41817 -0.41192 Alpha occ. eigenvalues -- -0.39664 -0.38692 -0.37215 -0.36811 -0.35459 Alpha occ. eigenvalues -- -0.35093 -0.34291 -0.33562 -0.33340 -0.32725 Alpha occ. eigenvalues -- -0.31395 -0.30460 -0.29457 Alpha virt. eigenvalues -- -0.02831 0.00286 0.01771 0.02323 0.03879 Alpha virt. eigenvalues -- 0.04328 0.06617 0.07990 0.09355 0.11397 Alpha virt. eigenvalues -- 0.11922 0.12417 0.13686 0.14251 0.14882 Alpha virt. eigenvalues -- 0.15747 0.16375 0.17046 0.17568 0.17956 Alpha virt. eigenvalues -- 0.19036 0.19417 0.19664 0.20085 0.20575 Alpha virt. eigenvalues -- 0.21039 0.21300 0.21481 0.21951 0.22468 Alpha virt. eigenvalues -- 0.23160 0.23439 0.24294 0.24929 0.25647 Alpha virt. eigenvalues -- 0.26621 0.26992 0.27937 0.28380 0.29393 Alpha virt. eigenvalues -- 0.30325 0.30529 0.31173 0.31754 0.32830 Alpha virt. eigenvalues -- 0.33436 0.34268 0.34950 0.36067 0.37243 Alpha virt. eigenvalues -- 0.37464 0.38291 0.38646 0.39553 0.40488 Alpha virt. eigenvalues -- 0.41308 0.42831 0.43613 0.45147 0.45605 Alpha virt. eigenvalues -- 0.48110 0.48849 0.49053 0.52058 0.52210 Alpha virt. eigenvalues -- 0.53436 0.54081 0.54422 0.55284 0.55910 Alpha virt. eigenvalues -- 0.56663 0.57269 0.57622 0.58100 0.58709 Alpha virt. eigenvalues -- 0.58943 0.59523 0.59765 0.60677 0.61026 Alpha virt. eigenvalues -- 0.61494 0.61875 0.62645 0.62736 0.62964 Alpha virt. eigenvalues -- 0.63230 0.63815 0.63980 0.64361 0.64865 Alpha virt. eigenvalues -- 0.65237 0.65431 0.65995 0.67028 0.67389 Alpha virt. eigenvalues -- 0.68442 0.68871 0.69732 0.70117 0.70838 Alpha virt. eigenvalues -- 0.71515 0.72253 0.72871 0.73455 0.74003 Alpha virt. eigenvalues -- 0.74811 0.75533 0.76096 0.76693 0.77668 Alpha virt. eigenvalues -- 0.78241 0.78486 0.79133 0.80174 0.81350 Alpha virt. eigenvalues -- 0.81451 0.82252 0.83108 0.83412 0.83655 Alpha virt. eigenvalues -- 0.84122 0.84550 0.85379 0.85923 0.86487 Alpha virt. eigenvalues -- 0.86681 0.86880 0.87421 0.88086 0.88492 Alpha virt. eigenvalues -- 0.88960 0.89418 0.89917 0.90071 0.90696 Alpha virt. eigenvalues -- 0.91624 0.92222 0.92865 0.93234 0.93632 Alpha virt. eigenvalues -- 0.93891 0.94120 0.94887 0.95845 0.96684 Alpha virt. eigenvalues -- 0.97244 0.97503 0.98744 0.99295 0.99458 Alpha virt. eigenvalues -- 1.00504 1.01194 1.01541 1.02806 1.03486 Alpha virt. eigenvalues -- 1.05005 1.05651 1.06733 1.06926 1.07150 Alpha virt. eigenvalues -- 1.08370 1.10094 1.12156 1.13589 1.14941 Alpha virt. eigenvalues -- 1.15722 1.16396 1.16887 1.17449 1.18370 Alpha virt. eigenvalues -- 1.19175 1.20532 1.21816 1.23014 1.23170 Alpha virt. eigenvalues -- 1.24530 1.25584 1.26148 1.26413 1.28022 Alpha virt. eigenvalues -- 1.28614 1.29153 1.30159 1.32371 1.32924 Alpha virt. eigenvalues -- 1.33473 1.34701 1.35375 1.36208 1.37991 Alpha virt. eigenvalues -- 1.39013 1.39985 1.40702 1.41526 1.42226 Alpha virt. eigenvalues -- 1.42824 1.43401 1.43815 1.44210 1.44426 Alpha virt. eigenvalues -- 1.44797 1.45646 1.46443 1.46745 1.49081 Alpha virt. eigenvalues -- 1.49238 1.49640 1.50223 1.51601 1.52574 Alpha virt. eigenvalues -- 1.53247 1.54621 1.55624 1.56396 1.57105 Alpha virt. eigenvalues -- 1.57943 1.58898 1.59787 1.59929 1.61030 Alpha virt. eigenvalues -- 1.62101 1.63060 1.65527 1.65914 1.68577 Alpha virt. eigenvalues -- 1.69527 1.71995 1.73378 1.74039 1.75391 Alpha virt. eigenvalues -- 1.76234 1.79523 1.81465 1.81982 1.82195 Alpha virt. eigenvalues -- 1.83161 1.83942 1.84446 1.85425 1.86422 Alpha virt. eigenvalues -- 1.86605 1.87026 1.88401 1.88667 1.89556 Alpha virt. eigenvalues -- 1.89666 1.90812 1.91427 1.92568 1.93000 Alpha virt. eigenvalues -- 1.93206 1.94269 1.95545 1.96256 1.97243 Alpha virt. eigenvalues -- 1.98029 1.98400 1.99767 2.00060 2.00399 Alpha virt. eigenvalues -- 2.00596 2.01102 2.01868 2.02102 2.02842 Alpha virt. eigenvalues -- 2.03652 2.03912 2.04174 2.04656 2.05326 Alpha virt. eigenvalues -- 2.06855 2.08025 2.08551 2.09837 2.11441 Alpha virt. eigenvalues -- 2.11754 2.12746 2.13601 2.13716 2.14634 Alpha virt. eigenvalues -- 2.15819 2.16532 2.16822 2.17611 2.18040 Alpha virt. eigenvalues -- 2.18312 2.19979 2.21059 2.21663 2.22927 Alpha virt. eigenvalues -- 2.23818 2.25157 2.27393 2.28611 2.29303 Alpha virt. eigenvalues -- 2.29466 2.30400 2.31680 2.33228 2.33409 Alpha virt. eigenvalues -- 2.34152 2.35039 2.35493 2.36150 2.37286 Alpha virt. eigenvalues -- 2.37324 2.38863 2.39071 2.39238 2.40028 Alpha virt. eigenvalues -- 2.41437 2.41688 2.42684 2.42949 2.43588 Alpha virt. eigenvalues -- 2.45838 2.46015 2.46793 2.47132 2.47765 Alpha virt. eigenvalues -- 2.47821 2.49643 2.50500 2.51045 2.52239 Alpha virt. eigenvalues -- 2.53754 2.54802 2.55534 2.55785 2.56410 Alpha virt. eigenvalues -- 2.57273 2.58061 2.58790 2.59487 2.60299 Alpha virt. eigenvalues -- 2.62349 2.63372 2.64191 2.64626 2.65348 Alpha virt. eigenvalues -- 2.65766 2.66658 2.69145 2.69474 2.70833 Alpha virt. eigenvalues -- 2.71482 2.71710 2.71814 2.72316 2.72970 Alpha virt. eigenvalues -- 2.73382 2.75636 2.75745 2.76915 2.77021 Alpha virt. eigenvalues -- 2.78408 2.79862 2.81280 2.82318 2.82490 Alpha virt. eigenvalues -- 2.84385 2.84530 2.86892 2.88221 2.89572 Alpha virt. eigenvalues -- 2.90657 2.91401 2.91715 2.92839 2.94742 Alpha virt. eigenvalues -- 2.96199 2.97999 2.98240 2.99827 3.01476 Alpha virt. eigenvalues -- 3.03407 3.04133 3.08709 3.10226 3.12145 Alpha virt. eigenvalues -- 3.12852 3.13452 3.15332 3.15752 3.19417 Alpha virt. eigenvalues -- 3.20603 3.24190 3.25385 3.26070 3.28375 Alpha virt. eigenvalues -- 3.29288 3.31066 3.33497 3.35437 3.39767 Alpha virt. eigenvalues -- 3.42370 3.43325 3.44793 3.46228 3.51682 Alpha virt. eigenvalues -- 3.53011 3.54759 3.55520 3.56713 3.57754 Alpha virt. eigenvalues -- 3.58449 3.63965 3.65378 3.84421 3.86287 Alpha virt. eigenvalues -- 3.90634 4.00254 4.10472 4.11630 4.11911 Alpha virt. eigenvalues -- 4.15026 4.16378 4.18094 4.20050 4.20281 Alpha virt. eigenvalues -- 4.24488 4.27885 4.30007 4.32345 4.36267 Alpha virt. eigenvalues -- 4.39909 4.43647 4.45422 4.47866 4.49353 Alpha virt. eigenvalues -- 4.50984 4.53305 4.58082 4.69339 4.70008 Alpha virt. eigenvalues -- 4.73429 4.81066 4.92032 4.97082 5.36371 Alpha virt. eigenvalues -- 5.79784 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.347091 -0.000077 0.000000 -0.000377 -0.000008 -0.000003 2 F -0.000077 9.095286 0.000000 0.000020 -0.000007 -0.000001 3 F 0.000000 0.000000 9.066443 0.000000 -0.000000 -0.000000 4 O -0.000377 0.000020 0.000000 8.205090 -0.002760 0.002527 5 N -0.000008 -0.000007 -0.000000 -0.002760 6.681487 0.293839 6 N -0.000003 -0.000001 -0.000000 0.002527 0.293839 6.745100 7 N -0.000000 -0.000000 0.000000 -0.000058 -0.077750 -0.064351 8 N -0.085146 -0.000000 0.000000 -0.015461 -0.000002 -0.000051 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000337 -0.116181 0.485666 11 C 0.000000 -0.000001 -0.000001 0.000719 0.379454 -0.104752 12 C 0.001382 -0.007950 0.000000 -0.058014 0.262683 -0.052515 13 C 0.001155 0.002711 -0.000030 0.240680 -0.052390 -0.002624 14 C -0.055126 -0.008561 0.000000 -0.046059 0.003846 0.000007 15 C 0.000140 -0.000117 -0.000000 -0.006556 -0.000088 0.000000 16 C 0.317830 0.000303 -0.000000 -0.010511 0.000096 -0.000059 17 C 0.308225 -0.000000 0.000000 -0.000037 0.000000 0.000001 18 C -0.074060 0.000000 0.000000 0.000460 -0.000001 -0.000003 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.004118 0.000000 -0.000000 0.000079 -0.000000 -0.000004 21 C 0.000256 -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 0.000058 -0.000000 -0.000000 -0.000103 0.000000 0.000003 26 C -0.000199 -0.063700 0.003556 -0.050532 -0.003371 -0.000032 27 C 0.000003 0.002773 -0.040396 -0.007353 0.000925 0.000021 28 C 0.000000 -0.000054 0.303194 0.000852 -0.000011 0.000001 29 C 0.000000 0.002785 -0.045473 -0.000005 0.000012 0.000000 30 C -0.000001 -0.044305 0.003291 -0.000064 -0.000004 0.000001 31 C -0.000030 0.286851 0.000118 0.003120 -0.001079 -0.000014 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005631 -0.051146 33 H -0.000000 -0.000098 -0.000000 0.000027 -0.048737 0.003429 34 H 0.000952 0.000001 0.000000 0.288409 -0.000753 0.003351 35 H -0.001972 0.017569 0.000000 0.003619 0.000011 -0.000002 36 H -0.030779 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000038 -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 0.000053 -0.000000 0.000000 0.000097 0.000000 -0.000005 41 H 0.000000 -0.000014 -0.001030 0.015957 -0.000040 0.000006 42 H -0.000000 -0.000019 -0.001145 0.000000 0.000000 0.000000 43 H 0.000000 -0.000028 -0.000018 0.000000 0.000000 0.000000 44 H 0.000114 0.015968 -0.000000 0.003419 -0.032891 0.003081 45 H -0.000713 0.000140 -0.000000 -0.002422 -0.032262 0.005857 46 H 0.000138 -0.000005 0.000000 0.012458 -0.000002 -0.000000 47 H 0.003104 -0.000002 -0.000000 0.000188 0.000001 0.000000 48 H -0.000256 0.000044 -0.000000 0.000040 0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.085146 -0.000000 -0.000000 0.000000 0.001382 2 F -0.000000 -0.000000 0.000000 0.000000 -0.000001 -0.007950 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000058 -0.015461 -0.000000 0.000337 0.000719 -0.058014 5 N -0.077750 -0.000002 0.000000 -0.116181 0.379454 0.262683 6 N -0.064351 -0.000051 -0.000000 0.485666 -0.104752 -0.052515 7 N 6.671212 0.000000 0.000000 0.464380 0.529705 0.005776 8 N 0.000000 6.913864 -0.000000 0.000000 -0.000003 -0.005905 9 N 0.000000 -0.000000 6.619206 -0.000000 -0.000000 0.000000 10 C 0.464380 0.000000 -0.000000 4.657954 -0.116425 0.008254 11 C 0.529705 -0.000003 -0.000000 -0.116425 4.679000 -0.038212 12 C 0.005776 -0.005905 0.000000 0.008254 -0.038212 5.020536 13 C 0.000007 -0.002465 -0.000000 0.000275 -0.003787 0.338275 14 C 0.000000 -0.058108 0.000000 0.000005 0.000117 -0.066332 15 C 0.000000 -0.005200 -0.000000 -0.000000 -0.000000 0.004853 16 C -0.000000 0.427672 0.000000 0.000001 -0.000009 -0.008007 17 C 0.000000 -0.101357 -0.000000 0.000000 0.000000 -0.000076 18 C 0.000000 0.422228 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0.000933 0.000154 0.004976 -0.003176 -0.003417 36 H -0.000000 0.000000 -0.000001 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000070 0.000000 -0.000000 41 H 0.000009 -0.000026 -0.000017 0.000060 0.000003 0.000004 42 H -0.005687 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.575616 0.000003 -0.000000 0.000000 -0.000000 -0.000000 44 H 0.000003 0.578845 -0.022974 -0.000014 -0.000000 -0.000006 45 H -0.000000 -0.022974 0.555738 -0.000009 -0.000003 -0.000004 46 H 0.000000 -0.000014 -0.000009 0.555845 -0.027571 -0.025092 47 H -0.000000 -0.000000 -0.000003 -0.027571 0.593030 -0.027916 48 H -0.000000 -0.000006 -0.000004 -0.025092 -0.027916 0.572794 Mulliken charges: 1 1 S 0.264151 2 F -0.299512 3 F -0.288510 4 O -0.577790 5 N -0.259650 6 N -0.267326 7 N -0.454702 8 N -0.499170 9 N -0.443305 10 C 0.208471 11 C 0.272074 12 C -0.072803 13 C 0.276285 14 C -0.124608 15 C -0.305431 16 C 0.084631 17 C -0.343486 18 C 0.261780 19 C 0.214879 20 C 0.100223 21 C -0.125959 22 C -0.089011 23 C 0.095704 24 C -0.085185 25 C -0.113509 26 C -0.014482 27 C -0.153603 28 C 0.352862 29 C -0.141666 30 C -0.134805 31 C 0.294926 32 H 0.114934 33 H 0.128579 34 H 0.338273 35 H 0.120338 36 H 0.148817 37 H 0.099763 38 H 0.123506 39 H 0.126368 40 H 0.124737 41 H 0.152636 42 H 0.120502 43 H 0.119741 44 H 0.133138 45 H 0.146217 46 H 0.136836 47 H 0.111093 48 H 0.123048 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.264151 2 F -0.299512 3 F -0.288510 4 O -0.239517 5 N -0.259650 6 N -0.267326 7 N -0.454702 8 N -0.499170 9 N -0.443305 10 C 0.323404 11 C 0.400653 12 C 0.206552 13 C 0.276285 14 C -0.004270 15 C 0.065546 16 C 0.084631 17 C -0.194669 18 C 0.261780 19 C 0.214879 20 C 0.100223 21 C -0.026196 22 C 0.034495 23 C 0.095704 24 C 0.041183 25 C 0.011228 26 C -0.014482 27 C -0.000967 28 C 0.352862 29 C -0.021164 30 C -0.015064 31 C 0.294926 Electronic spatial extent (au): = 99883.5342 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.0609 Y= 0.2215 Z= -2.5095 Tot= 8.4454 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.2003 YY= -197.0582 ZZ= -220.3831 XY= -66.1522 XZ= -62.6321 YZ= -8.1606 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.6802 YY= 7.8224 ZZ= -15.5026 XY= -66.1522 XZ= -62.6321 YZ= -8.1606 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -259.5618 YYY= -5045.7867 ZZZ= -3702.1659 XYY= -714.6501 XXY= -1654.6213 XXZ= -1171.2687 XZZ= -740.9922 YZZ= -1555.9686 YYZ= -1205.3960 XYZ= -381.8878 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4035.4625 YYYY= -91956.7463 ZZZZ= -56041.4794 XXXY= -1942.3248 XXXZ= -2501.2903 YYYX= -8752.7303 YYYZ= -26799.5192 ZZZX= -9709.6145 ZZZY= -23636.2019 XXYY= -15893.4592 XXZZ= -10354.0931 YYZZ= -21784.2465 XXYZ= -8294.1554 YYXZ= -3543.4874 ZZXY= -3938.7256 N-N= 3.121823408907D+03 E-N=-1.044417498554D+04 KE= 1.781629560542D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000156180 0.000341803 -0.000581756 2 9 0.000140520 -0.000126357 0.000259287 3 9 -0.000005023 0.000002446 0.000043782 4 8 -0.000118680 -0.000090516 0.000726655 5 7 -0.000204857 -0.000420847 -0.000142416 6 7 -0.000242087 -0.000791096 0.000063941 7 7 -0.000077041 -0.000005002 -0.000240142 8 7 0.000386107 0.000269840 -0.000553631 9 7 -0.000135442 0.000082745 -0.000123778 10 6 0.000456613 -0.000254253 0.000406551 11 6 -0.000721140 0.000007536 -0.000939732 12 6 -0.000243512 0.000107060 -0.000005492 13 6 0.000089324 0.000020862 -0.000115746 14 6 -0.000159291 0.000386184 -0.000196145 15 6 0.000163823 0.000170909 0.000246818 16 6 -0.000093265 0.000047690 -0.000336812 17 6 -0.000156240 0.000033694 0.000012487 18 6 0.000682369 -0.000175523 0.000287701 19 6 -0.000038156 0.000024693 -0.000039618 20 6 -0.000277310 0.000180751 -0.000210772 21 6 -0.000150679 0.000085108 0.000028900 22 6 0.000025272 -0.000033484 0.000157070 23 6 -0.000054499 0.000039106 -0.000057291 24 6 0.000151746 -0.000049981 -0.000025832 25 6 0.000021609 0.000055688 -0.000211920 26 6 0.000228120 0.000061416 0.000298652 27 6 -0.000158427 -0.000050184 0.000585340 28 6 0.000126262 -0.000051612 0.000099840 29 6 -0.000101745 0.000119289 -0.000068001 30 6 -0.000054812 0.000079032 0.000001927 31 6 -0.000027989 -0.000085105 0.000462994 32 1 -0.000026096 -0.000032656 -0.000004723 33 1 -0.000301162 -0.000444266 -0.000125281 34 1 0.000164410 0.000073290 -0.000042515 35 1 0.000140108 0.000120472 -0.000101215 36 1 0.000194832 -0.000120359 0.000179464 37 1 0.000036075 0.000013895 0.000015567 38 1 -0.000053845 0.000023068 0.000021113 39 1 0.000002961 0.000012909 -0.000070252 40 1 0.000039063 0.000064979 -0.000121788 41 1 0.000046190 0.000122577 -0.000246753 42 1 0.000134071 -0.000105695 0.000095983 43 1 0.000000045 -0.000077453 0.000236472 44 1 -0.000002267 -0.000151081 -0.000052585 45 1 -0.000066067 -0.000297615 -0.000074781 46 1 0.000246276 0.000355573 0.000276471 47 1 -0.000016173 0.000121964 0.000178076 48 1 0.000166187 0.000338504 0.000003886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939732 RMS 0.000236377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004254178 RMS 0.000562945 Search for a local minimum. Step number 1 out of a maximum of 288 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=-6.04622166D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07662938 RMS(Int)= 0.00066043 Iteration 2 RMS(Cart)= 0.00192071 RMS(Int)= 0.00002403 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00002402 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28468 -0.00024 0.00000 -0.00083 -0.00082 3.28385 R2 3.25005 0.00063 0.00000 0.00206 0.00205 3.25210 R3 2.56806 -0.00001 0.00000 -0.00002 -0.00002 2.56804 R4 2.53473 -0.00003 0.00000 -0.00005 -0.00005 2.53468 R5 2.65062 0.00018 0.00000 0.00039 0.00039 2.65100 R6 1.84008 -0.00009 0.00000 -0.00016 -0.00016 1.83992 R7 2.55446 -0.00005 0.00000 -0.00017 -0.00015 2.55430 R8 2.54578 -0.00048 0.00000 -0.00097 -0.00095 2.54483 R9 2.72961 -0.00196 0.00000 -0.00502 -0.00502 2.72458 R10 2.48877 0.00024 0.00000 0.00044 0.00043 2.48920 R11 2.56688 0.00081 0.00000 0.00163 0.00161 2.56848 R12 2.48499 0.00018 0.00000 0.00029 0.00029 2.48528 R13 2.45441 -0.00068 0.00000 -0.00110 -0.00109 2.45332 R14 2.61004 -0.00068 0.00000 -0.00144 -0.00144 2.60860 R15 2.18581 -0.00020 0.00000 -0.00015 -0.00015 2.18566 R16 2.04193 -0.00003 0.00000 -0.00007 -0.00007 2.04186 R17 2.04214 0.00009 0.00000 0.00026 0.00026 2.04240 R18 2.93377 -0.00245 0.00000 -0.00890 -0.00890 2.92488 R19 2.06095 -0.00008 0.00000 -0.00022 -0.00022 2.06073 R20 2.05937 0.00003 0.00000 0.00008 0.00008 2.05945 R21 2.95536 -0.00228 0.00000 -0.00859 -0.00859 2.94678 R22 2.88256 -0.00169 0.00000 -0.00566 -0.00566 2.87690 R23 2.90065 -0.00121 0.00000 -0.00418 -0.00418 2.89647 R24 2.84695 -0.00185 0.00000 -0.00583 -0.00583 2.84112 R25 2.06457 -0.00002 0.00000 -0.00006 -0.00006 2.06451 R26 2.06145 0.00005 0.00000 0.00015 0.00015 2.06160 R27 2.06412 -0.00003 0.00000 -0.00007 -0.00007 2.06404 R28 2.06228 0.00009 0.00000 0.00025 0.00025 2.06254 R29 2.57674 0.00029 0.00000 0.00064 0.00063 2.57737 R30 2.03909 0.00008 0.00000 0.00021 0.00021 2.03930 R31 2.78484 -0.00089 0.00000 -0.00251 -0.00251 2.78234 R32 2.71176 -0.00026 0.00000 -0.00065 -0.00065 2.71111 R33 2.64196 -0.00002 0.00000 -0.00005 -0.00005 2.64191 R34 2.64039 0.00004 0.00000 0.00007 0.00008 2.64046 R35 2.61446 -0.00006 0.00000 -0.00013 -0.00013 2.61433 R36 2.04912 -0.00002 0.00000 -0.00005 -0.00005 2.04907 R37 2.64078 0.00010 0.00000 0.00023 0.00023 2.64101 R38 2.04817 0.00003 0.00000 0.00008 0.00008 2.04825 R39 2.63924 0.00008 0.00000 0.00017 0.00017 2.63941 R40 2.61636 -0.00013 0.00000 -0.00027 -0.00027 2.61608 R41 2.04822 0.00002 0.00000 0.00007 0.00007 2.04828 R42 2.04636 0.00013 0.00000 0.00036 0.00036 2.04672 R43 2.63086 -0.00046 0.00000 -0.00102 -0.00102 2.62984 R44 2.63138 -0.00079 0.00000 -0.00177 -0.00177 2.62961 R45 2.61581 -0.00014 0.00000 -0.00025 -0.00025 2.61556 R46 2.04351 -0.00013 0.00000 -0.00037 -0.00037 2.04315 R47 2.61453 0.00019 0.00000 0.00047 0.00047 2.61501 R48 2.62480 0.00020 0.00000 0.00047 0.00046 2.62526 R49 2.04683 -0.00011 0.00000 -0.00031 -0.00031 2.04652 R50 2.61140 -0.00026 0.00000 -0.00055 -0.00055 2.61084 R51 2.04747 -0.00013 0.00000 -0.00037 -0.00037 2.04710 A1 1.56052 -0.00060 0.00000 -0.00214 -0.00212 1.55841 A2 1.87404 0.00022 0.00000 0.00135 0.00135 1.87538 A3 1.90944 0.00102 0.00000 0.00351 0.00346 1.91290 A4 2.10201 0.00037 0.00000 0.00132 0.00119 2.10320 A5 2.27093 -0.00141 0.00000 -0.00580 -0.00591 2.26502 A6 1.78823 -0.00052 0.00000 -0.00200 -0.00197 1.78625 A7 1.78706 0.00016 0.00000 0.00110 0.00110 1.78815 A8 1.96226 -0.00017 0.00000 -0.00127 -0.00124 1.96102 A9 2.01023 -0.00012 0.00000 -0.00011 -0.00013 2.01011 A10 2.12337 0.00003 0.00000 -0.00012 -0.00011 2.12326 A11 2.14956 0.00009 0.00000 0.00026 0.00026 2.14982 A12 1.92981 -0.00054 0.00000 -0.00253 -0.00251 1.92730 A13 2.14564 -0.00021 0.00000 -0.00172 -0.00175 2.14389 A14 2.20772 0.00075 0.00000 0.00429 0.00426 2.21199 A15 1.96745 -0.00425 0.00000 -0.02107 -0.02109 1.94636 A16 1.90700 0.00128 0.00000 0.00185 0.00176 1.90876 A17 1.84983 0.00165 0.00000 0.00982 0.00983 1.85966 A18 1.92221 0.00100 0.00000 0.00122 0.00115 1.92335 A19 1.91647 0.00091 0.00000 0.00502 0.00507 1.92154 A20 1.89859 -0.00047 0.00000 0.00417 0.00413 1.90273 A21 1.92119 -0.00016 0.00000 -0.00216 -0.00215 1.91904 A22 1.92370 -0.00011 0.00000 0.00209 0.00208 1.92578 A23 1.86440 0.00048 0.00000 0.00493 0.00491 1.86931 A24 1.91516 0.00034 0.00000 0.00029 0.00029 1.91545 A25 1.91163 -0.00077 0.00000 -0.00719 -0.00719 1.90445 A26 1.92723 0.00022 0.00000 0.00205 0.00204 1.92926 A27 1.94406 -0.00033 0.00000 -0.00629 -0.00636 1.93771 A28 1.93430 -0.00144 0.00000 -0.01444 -0.01447 1.91983 A29 1.88282 0.00062 0.00000 0.00672 0.00677 1.88958 A30 1.90901 0.00094 0.00000 0.00083 0.00070 1.90971 A31 1.90382 -0.00006 0.00000 0.00665 0.00664 1.91046 A32 1.88862 0.00029 0.00000 0.00734 0.00735 1.89598 A33 1.91899 -0.00065 0.00000 -0.00464 -0.00465 1.91434 A34 1.93020 -0.00006 0.00000 0.00028 0.00028 1.93048 A35 1.93257 -0.00032 0.00000 -0.00204 -0.00204 1.93052 A36 1.89841 0.00038 0.00000 0.00250 0.00250 1.90091 A37 1.89325 0.00035 0.00000 0.00088 0.00086 1.89411 A38 1.88953 0.00033 0.00000 0.00323 0.00324 1.89276 A39 1.98287 0.00076 0.00000 0.00284 0.00279 1.98567 A40 2.13324 0.00123 0.00000 0.00524 0.00515 2.13839 A41 2.16676 -0.00198 0.00000 -0.00755 -0.00764 2.15912 A42 1.92869 -0.00002 0.00000 0.00038 0.00037 1.92905 A43 2.11296 0.00030 0.00000 0.00165 0.00165 2.11462 A44 2.24124 -0.00028 0.00000 -0.00192 -0.00191 2.23933 A45 1.99036 0.00003 0.00000 0.00015 0.00014 1.99051 A46 2.08556 -0.00069 0.00000 -0.00275 -0.00275 2.08281 A47 2.20715 0.00066 0.00000 0.00263 0.00263 2.20979 A48 2.11470 0.00022 0.00000 0.00087 0.00087 2.11557 A49 2.09345 -0.00057 0.00000 -0.00226 -0.00226 2.09118 A50 2.07503 0.00035 0.00000 0.00140 0.00140 2.07643 A51 2.10851 -0.00019 0.00000 -0.00083 -0.00083 2.10769 A52 2.09567 0.00012 0.00000 0.00055 0.00055 2.09622 A53 2.07882 0.00007 0.00000 0.00027 0.00027 2.07909 A54 2.09188 -0.00012 0.00000 -0.00048 -0.00048 2.09140 A55 2.10216 0.00001 0.00000 -0.00011 -0.00011 2.10205 A56 2.08910 0.00012 0.00000 0.00058 0.00058 2.08969 A57 2.09458 -0.00013 0.00000 -0.00056 -0.00056 2.09402 A58 2.09797 -0.00014 0.00000 -0.00058 -0.00058 2.09739 A59 2.09063 0.00027 0.00000 0.00113 0.00113 2.09177 A60 2.09347 -0.00015 0.00000 -0.00064 -0.00064 2.09284 A61 2.08903 0.00015 0.00000 0.00075 0.00075 2.08978 A62 2.10068 0.00001 0.00000 -0.00011 -0.00011 2.10056 A63 2.10678 -0.00014 0.00000 -0.00062 -0.00062 2.10616 A64 2.08043 0.00006 0.00000 0.00024 0.00024 2.08067 A65 2.09596 0.00008 0.00000 0.00038 0.00038 2.09634 A66 2.10358 0.00079 0.00000 0.00319 0.00316 2.10675 A67 2.13583 -0.00144 0.00000 -0.00569 -0.00571 2.13012 A68 2.04359 0.00065 0.00000 0.00232 0.00231 2.04589 A69 2.09236 -0.00036 0.00000 -0.00164 -0.00164 2.09073 A70 2.08746 0.00043 0.00000 0.00235 0.00235 2.08981 A71 2.10334 -0.00006 0.00000 -0.00073 -0.00073 2.10261 A72 2.07182 -0.00002 0.00000 -0.00021 -0.00021 2.07161 A73 2.07422 0.00006 0.00000 0.00011 0.00011 2.07433 A74 2.13715 -0.00004 0.00000 0.00010 0.00010 2.13725 A75 2.06415 0.00002 0.00000 0.00044 0.00044 2.06459 A76 2.09424 -0.00018 0.00000 -0.00126 -0.00125 2.09298 A77 2.12480 0.00015 0.00000 0.00081 0.00081 2.12561 A78 2.07865 -0.00019 0.00000 -0.00077 -0.00077 2.07787 A79 2.12529 0.00031 0.00000 0.00173 0.00173 2.12702 A80 2.07925 -0.00012 0.00000 -0.00096 -0.00096 2.07829 A81 2.07981 -0.00037 0.00000 -0.00141 -0.00141 2.07840 A82 2.05290 0.00044 0.00000 0.00184 0.00184 2.05474 A83 2.15047 -0.00007 0.00000 -0.00044 -0.00044 2.15003 A84 3.13959 -0.00000 0.00000 -0.00011 -0.00011 3.13949 A85 3.14457 -0.00000 0.00000 -0.00007 -0.00007 3.14450 D1 -0.00123 -0.00002 0.00000 -0.00446 -0.00447 -0.00570 D2 3.11466 0.00023 0.00000 0.01716 0.01727 3.13193 D3 0.00742 0.00007 0.00000 0.00472 0.00473 0.01214 D4 -3.11022 -0.00002 0.00000 -0.00005 -0.00006 -3.11028 D5 1.17304 0.00026 0.00000 -0.00150 -0.00150 1.17153 D6 -0.94187 0.00002 0.00000 -0.00181 -0.00181 -0.94368 D7 -3.03606 -0.00047 0.00000 -0.00841 -0.00842 -3.04448 D8 0.00367 0.00010 0.00000 0.00648 0.00651 0.01018 D9 3.10638 -0.00035 0.00000 -0.01707 -0.01716 3.08922 D10 -0.00550 -0.00008 0.00000 -0.00586 -0.00588 -0.01138 D11 3.14149 -0.00032 0.00000 -0.01511 -0.01510 3.12639 D12 -3.10325 0.00037 0.00000 0.02045 0.02042 -3.08284 D13 0.04373 0.00014 0.00000 0.01120 0.01120 0.05493 D14 -1.58908 -0.00002 0.00000 0.00111 0.00113 -1.58796 D15 2.55084 0.00070 0.00000 0.01266 0.01264 2.56348 D16 0.50779 -0.00027 0.00000 0.00156 0.00151 0.50930 D17 1.50455 -0.00051 0.00000 -0.02765 -0.02761 1.47694 D18 -0.63871 0.00021 0.00000 -0.01611 -0.01609 -0.65481 D19 -2.68177 -0.00076 0.00000 -0.02720 -0.02722 -2.70899 D20 -0.00081 -0.00009 0.00000 -0.00528 -0.00529 -0.00610 D21 3.13347 -0.00001 0.00000 -0.00101 -0.00101 3.13246 D22 -0.00235 0.00005 0.00000 0.00194 0.00195 -0.00040 D23 -3.13650 -0.00004 0.00000 -0.00240 -0.00240 -3.13890 D24 0.00461 0.00002 0.00000 0.00242 0.00241 0.00702 D25 3.14057 0.00026 0.00000 0.01205 0.01205 -3.13056 D26 -0.00531 -0.00003 0.00000 0.00290 0.00291 -0.00240 D27 -3.12064 -0.00034 0.00000 -0.01942 -0.01934 -3.13998 D28 0.01136 0.00008 0.00000 0.00087 0.00088 0.01224 D29 3.13798 0.00012 0.00000 0.00322 0.00321 3.14120 D30 0.87194 0.00036 0.00000 0.05396 0.05395 0.92589 D31 2.99195 0.00033 0.00000 0.05536 0.05534 3.04729 D32 -1.17297 0.00033 0.00000 0.05350 0.05348 -1.11949 D33 3.00668 -0.00024 0.00000 0.04251 0.04253 3.04921 D34 -1.15650 -0.00027 0.00000 0.04391 0.04392 -1.11258 D35 0.96176 -0.00027 0.00000 0.04205 0.04206 1.00382 D36 -1.18614 0.00037 0.00000 0.05158 0.05159 -1.13455 D37 0.93387 0.00034 0.00000 0.05297 0.05298 0.98684 D38 3.05213 0.00034 0.00000 0.05112 0.05112 3.10324 D39 -1.03220 -0.00011 0.00000 0.02938 0.02934 -1.00286 D40 1.09747 -0.00015 0.00000 0.01597 0.01602 1.11349 D41 -3.12107 -0.00024 0.00000 0.02070 0.02069 -3.10038 D42 3.13249 -0.00006 0.00000 0.03053 0.03049 -3.12020 D43 -1.02102 -0.00009 0.00000 0.01713 0.01716 -1.00386 D44 1.04362 -0.00018 0.00000 0.02185 0.02184 1.06546 D45 1.02362 0.00055 0.00000 0.03798 0.03794 1.06157 D46 -3.12989 0.00051 0.00000 0.02457 0.02462 -3.10527 D47 -1.06524 0.00042 0.00000 0.02930 0.02929 -1.03595 D48 -0.02402 0.00011 0.00000 -0.00433 -0.00432 -0.02834 D49 3.13876 0.00027 0.00000 0.00666 0.00666 -3.13776 D50 2.05626 -0.00022 0.00000 -0.00799 -0.00799 2.04828 D51 -1.06414 -0.00006 0.00000 0.00300 0.00299 -1.06114 D52 -2.11596 -0.00016 0.00000 -0.01098 -0.01098 -2.12693 D53 1.04683 -0.00000 0.00000 0.00002 0.00000 1.04684 D54 0.99416 -0.00070 0.00000 -0.01109 -0.01109 0.98307 D55 3.09096 -0.00069 0.00000 -0.01079 -0.01080 3.08016 D56 -1.09771 -0.00052 0.00000 -0.00789 -0.00790 -1.10561 D57 -1.15008 0.00069 0.00000 0.01085 0.01087 -1.13921 D58 0.94672 0.00070 0.00000 0.01115 0.01116 0.95788 D59 3.04123 0.00087 0.00000 0.01405 0.01406 3.05529 D60 3.07053 -0.00018 0.00000 -0.00239 -0.00239 3.06814 D61 -1.11585 -0.00016 0.00000 -0.00209 -0.00210 -1.11795 D62 0.97866 0.00000 0.00000 0.00081 0.00080 0.97946 D63 2.37697 0.00028 0.00000 0.01715 0.01714 2.39411 D64 -0.79307 0.00061 0.00000 0.04126 0.04124 -0.75183 D65 -1.75618 -0.00045 0.00000 0.00011 0.00013 -1.75605 D66 1.35696 -0.00013 0.00000 0.02423 0.02423 1.38119 D67 0.31586 0.00017 0.00000 0.01285 0.01287 0.32873 D68 -2.85418 0.00050 0.00000 0.03696 0.03697 -2.81722 D69 -0.01204 -0.00010 0.00000 -0.00420 -0.00422 -0.01626 D70 -3.13743 -0.00013 0.00000 -0.00669 -0.00670 3.13905 D71 3.10336 0.00000 0.00000 0.00107 0.00106 3.10442 D72 -0.02203 -0.00003 0.00000 -0.00142 -0.00142 -0.02345 D73 2.84289 0.00001 0.00000 0.00204 0.00205 2.84494 D74 -0.30290 0.00008 0.00000 0.00588 0.00588 -0.29702 D75 -0.31570 0.00004 0.00000 0.00468 0.00468 -0.31103 D76 2.82169 0.00012 0.00000 0.00852 0.00851 2.83020 D77 3.12498 0.00004 0.00000 0.00220 0.00220 3.12719 D78 -0.03731 0.00003 0.00000 0.00170 0.00170 -0.03561 D79 -0.01245 -0.00003 0.00000 -0.00159 -0.00159 -0.01404 D80 3.10844 -0.00004 0.00000 -0.00209 -0.00209 3.10635 D81 -3.12799 -0.00005 0.00000 -0.00248 -0.00248 -3.13046 D82 0.00774 -0.00001 0.00000 -0.00096 -0.00096 0.00678 D83 0.00950 0.00002 0.00000 0.00127 0.00127 0.01077 D84 -3.13796 0.00006 0.00000 0.00279 0.00279 -3.13517 D85 0.00644 0.00001 0.00000 0.00080 0.00080 0.00725 D86 3.13831 0.00000 0.00000 0.00022 0.00022 3.13853 D87 -3.11464 0.00003 0.00000 0.00129 0.00130 -3.11335 D88 0.01723 0.00002 0.00000 0.00071 0.00071 0.01794 D89 3.14143 -0.00001 0.00000 -0.00049 -0.00049 3.14094 D90 0.00265 0.00000 0.00000 0.00031 0.00031 0.00297 D91 0.00949 0.00000 0.00000 0.00010 0.00010 0.00958 D92 -3.12929 0.00002 0.00000 0.00090 0.00090 -3.12839 D93 3.13886 0.00000 0.00000 0.00017 0.00017 3.13903 D94 -0.00076 -0.00001 0.00000 -0.00029 -0.00029 -0.00106 D95 -0.00556 -0.00001 0.00000 -0.00063 -0.00063 -0.00619 D96 3.13800 -0.00002 0.00000 -0.00109 -0.00109 3.13691 D97 -0.00059 -0.00000 0.00000 -0.00017 -0.00017 -0.00076 D98 -3.13627 -0.00004 0.00000 -0.00170 -0.00170 -3.13797 D99 3.13901 0.00001 0.00000 0.00030 0.00030 3.13931 D100 0.00334 -0.00003 0.00000 -0.00123 -0.00123 0.00210 D101 -3.12329 0.00017 0.00000 0.00852 0.00855 -3.11474 D102 0.01154 0.00010 0.00000 0.00608 0.00611 0.01765 D103 -0.00180 -0.00001 0.00000 -0.00201 -0.00201 -0.00382 D104 3.13303 -0.00008 0.00000 -0.00444 -0.00445 3.12857 D105 -0.01582 -0.00008 0.00000 -0.00596 -0.00595 -0.02177 D106 3.12174 -0.00014 0.00000 -0.00845 -0.00843 3.11332 D107 -3.13691 0.00007 0.00000 0.00466 0.00465 -3.13225 D108 0.00066 0.00001 0.00000 0.00217 0.00218 0.00283 D109 -3.13993 -0.00002 0.00000 -0.00059 -0.00059 -3.14052 D110 0.00179 0.00000 0.00000 0.00066 0.00067 0.00245 D111 0.00849 0.00004 0.00000 0.00186 0.00186 0.01035 D112 -3.13298 0.00007 0.00000 0.00310 0.00311 -3.12987 D113 3.14122 0.00003 0.00000 0.00191 0.00191 -3.14005 D114 -0.00179 0.00001 0.00000 0.00057 0.00057 -0.00122 D115 -0.00049 0.00001 0.00000 0.00066 0.00066 0.00017 D116 3.13968 -0.00001 0.00000 -0.00068 -0.00068 3.13900 D117 -0.00068 -0.00001 0.00000 -0.00055 -0.00055 -0.00124 D118 -3.14119 -0.00003 0.00000 -0.00191 -0.00191 3.14008 D119 -3.14083 0.00002 0.00000 0.00082 0.00082 -3.14001 D120 0.00184 -0.00001 0.00000 -0.00054 -0.00054 0.00131 D121 3.13822 -0.00006 0.00000 -0.00335 -0.00335 3.13487 D122 0.00060 -0.00000 0.00000 -0.00090 -0.00089 -0.00029 D123 -0.00442 -0.00004 0.00000 -0.00203 -0.00203 -0.00645 D124 3.14114 0.00002 0.00000 0.00043 0.00043 3.14156 Item Value Threshold Converged? Maximum Force 0.004254 0.000002 NO RMS Force 0.000563 0.000001 NO Maximum Displacement 0.299552 0.000006 NO RMS Displacement 0.076660 0.000004 NO Predicted change in Energy=-3.140751D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.010411 7.870498 6.619245 2 9 0 -2.012177 10.813706 2.896511 3 9 0 2.348068 9.533959 -0.050491 4 8 0 1.063898 8.352695 4.418918 5 7 0 1.134270 11.084985 5.105138 6 7 0 2.142180 10.776831 5.951421 7 7 0 2.765718 12.424617 4.536713 8 7 0 -0.510588 7.369724 6.464486 9 7 0 3.787989 4.413959 12.022817 10 6 0 3.091505 11.608010 5.573241 11 6 0 1.530628 12.061891 4.267245 12 6 0 -0.102276 10.344349 5.139234 13 6 0 -0.069669 9.140001 4.167586 14 6 0 -1.367102 8.291590 4.336388 15 6 0 -1.351498 7.072341 3.407676 16 6 0 -1.499371 7.832441 5.761893 17 6 0 -2.220819 7.207383 7.997089 18 6 0 -0.894773 7.015544 7.742175 19 6 0 3.000809 4.858532 11.301410 20 6 0 0.108332 6.470786 8.672137 21 6 0 -0.128604 6.427265 10.049267 22 6 0 0.813548 5.897839 10.912964 23 6 0 2.021170 5.407518 10.408567 24 6 0 2.272545 5.457579 9.035570 25 6 0 1.322186 5.985667 8.178586 26 6 0 0.050104 9.654441 2.739765 27 6 0 1.162669 9.344036 1.963527 28 6 0 1.267051 9.848135 0.678730 29 6 0 0.299183 10.664464 0.120390 30 6 0 -0.814724 10.984003 0.886593 31 6 0 -0.915324 10.477524 2.168066 32 1 0 4.054307 11.629881 6.063162 33 1 0 0.893804 12.462703 3.491413 34 1 0 0.949997 7.948890 5.297524 35 1 0 -2.223902 8.923993 4.092468 36 1 0 -2.768057 6.981367 8.899319 37 1 0 -1.050378 6.828600 10.455488 38 1 0 0.625593 5.869292 11.980047 39 1 0 3.211565 5.080771 8.646847 40 1 0 1.512327 6.023003 7.112985 41 1 0 1.943561 8.717549 2.371799 42 1 0 0.423952 11.038067 -0.888414 43 1 0 -1.606364 11.619117 0.507865 44 1 0 -0.929050 11.009242 4.887175 45 1 0 -0.226971 9.995362 6.164102 46 1 0 -0.457096 6.477219 3.597539 47 1 0 -2.233175 6.449878 3.575561 48 1 0 -1.343991 7.385764 2.362225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849504 0.000000 3 F 8.715835 5.416116 0.000000 4 O 4.655529 4.223332 4.797927 0.000000 5 N 5.459288 3.853797 5.519013 2.818023 0.000000 6 N 5.953315 5.156793 6.132705 3.063934 1.351679 7 N 7.644646 5.302224 5.438086 4.414818 2.186172 8 N 2.554181 5.181334 7.436448 2.762171 4.284454 9 N 9.346898 12.565355 13.192898 8.986300 9.969909 10 C 7.231632 5.817505 6.039930 4.005087 2.079289 11 C 6.612165 3.998543 5.069664 3.741520 1.346667 12 C 4.094828 2.982922 5.796048 2.417747 1.441787 13 C 4.033637 2.861862 4.877790 1.402851 2.472132 14 C 2.844156 2.974968 5.881384 2.433168 3.827648 15 C 3.701786 3.833483 5.630744 2.914800 5.016147 16 C 1.737741 4.166692 7.175079 2.940169 4.236323 17 C 1.720940 6.250199 9.542077 4.990432 5.886917 18 C 2.543196 6.257403 8.808183 4.082696 5.256551 19 C 8.193252 11.455848 12.294363 7.957983 8.980338 20 C 3.987496 7.530961 9.512292 4.748111 5.921728 21 C 4.706675 8.599455 10.853137 6.068786 6.908952 22 C 6.078657 9.819062 11.652187 6.947058 7.793599 23 C 6.763286 10.095828 11.248390 6.742872 7.819628 24 C 6.290504 9.205161 9.958870 5.581756 6.957849 25 C 4.975493 7.894824 9.020007 4.450240 5.956882 26 C 5.253530 2.370964 3.616723 2.354119 2.969320 27 C 6.423521 3.620779 2.344677 2.649803 3.591856 28 C 7.582707 4.074827 1.341294 4.033189 4.597882 29 C 7.809916 3.615454 2.346310 4.940285 5.071679 30 C 6.883186 2.345776 3.603333 4.788562 4.648107 31 C 5.567672 1.358947 4.057344 3.674038 3.632662 32 H 8.021997 6.891737 6.684377 4.731387 3.121111 33 H 6.790771 3.393791 4.820530 4.216795 2.135425 34 H 4.175874 4.769330 5.750506 0.973643 3.147389 35 H 2.848342 2.246365 6.199926 3.352995 4.119794 36 H 2.459274 7.161835 10.620243 6.052967 6.816424 37 H 4.432160 8.599085 11.368553 6.575196 7.177447 38 H 6.779642 10.673129 12.693722 7.970575 8.644454 39 H 7.113842 9.655071 9.809190 5.761367 7.273888 40 H 4.910415 7.290515 8.021264 3.589784 5.458757 41 H 6.580283 4.507444 2.587981 2.257791 3.705515 42 H 8.842697 4.506742 2.581991 5.982351 6.035679 43 H 7.305645 2.553233 4.505238 5.752925 5.378781 44 H 4.145341 2.274674 6.107087 3.353855 2.076182 45 H 3.531252 3.812322 6.742766 2.722198 2.040014 46 H 4.194204 4.659918 5.524557 2.550587 5.102627 47 H 3.447647 4.421871 6.606633 3.899058 5.929882 48 H 4.597189 3.533089 4.905838 3.311023 5.229683 6 7 8 9 10 6 N 0.000000 7 N 2.259513 0.000000 8 N 4.348425 6.324748 0.000000 9 N 8.947440 11.011696 7.622949 0.000000 10 C 1.317230 1.359182 5.633157 9.686924 0.000000 11 C 2.204954 1.315154 5.568740 11.123644 2.085178 12 C 2.425752 3.593875 3.281982 9.883693 3.461999 13 C 3.279262 4.354811 2.933264 9.945936 4.249701 14 C 4.593453 5.848268 2.472297 10.034549 5.692769 15 C 5.692071 6.846390 3.184283 10.377956 6.708371 16 C 4.686816 6.385932 1.298243 8.879266 5.946986 17 C 5.996789 8.003704 2.302198 7.753417 7.311726 18 C 5.155305 7.275456 1.380410 6.857142 6.456426 19 C 8.024082 10.151948 6.483196 1.156601 8.852999 20 C 5.484602 7.720851 2.462697 5.384929 6.700265 21 C 6.392772 8.644859 3.726230 4.825764 7.565979 22 C 7.084259 9.330936 4.869162 3.504422 8.142959 23 C 6.979277 9.180016 5.080928 2.591257 7.935496 24 C 6.150074 8.307982 4.244126 3.508469 7.105365 25 C 5.346766 7.537049 2.865801 4.829965 6.444304 26 C 3.993905 4.275215 4.405435 11.296437 4.592944 27 C 4.349211 4.322156 5.191949 11.505967 4.677180 28 C 5.424905 4.875274 6.540450 12.828628 5.511990 29 C 6.116387 5.355917 7.194345 13.889145 6.198462 30 C 5.868448 5.312090 6.653451 13.724647 6.132917 31 C 4.873571 4.790796 5.318032 12.490160 5.378466 32 H 2.096761 2.149910 6.256858 9.362582 1.080504 33 H 3.232994 2.144334 6.062171 12.080705 3.145536 34 H 3.137854 4.889561 1.957178 8.110456 4.248674 35 H 5.094250 6.111303 3.313256 10.925826 6.135974 36 H 6.870668 8.904155 3.342962 7.702569 8.173315 37 H 6.787310 8.994993 4.063531 5.629991 7.989636 38 H 7.920121 10.146707 5.827831 3.481461 8.947669 39 H 6.391714 8.427578 4.884305 3.489136 7.215700 40 H 4.934047 7.013475 2.515232 5.645716 6.004741 41 H 4.134463 4.370943 4.958787 10.726833 4.463381 42 H 7.057187 6.069464 8.270142 14.896155 7.013819 43 H 6.662831 5.999628 7.398608 14.615316 6.908554 44 H 3.258694 3.972080 3.988623 10.801185 4.122386 45 H 2.503758 4.184001 2.657940 9.033078 3.736580 46 H 5.548302 6.829357 3.003133 9.657282 6.543774 47 H 6.596284 7.849220 3.487020 10.571448 7.677843 48 H 6.044423 6.856249 4.186092 11.335603 6.914594 11 12 13 14 15 11 C 0.000000 12 C 2.525212 0.000000 13 C 3.332916 1.547778 0.000000 14 C 4.755711 2.541292 1.559367 0.000000 15 C 5.825901 3.907030 2.548679 1.532748 0.000000 16 C 5.413235 2.940962 2.509098 1.503455 2.478297 17 C 7.179926 4.743006 4.798703 3.912170 4.672972 18 C 6.589638 4.299336 4.239316 3.667530 4.358866 19 C 10.174934 8.814518 8.868498 8.909324 9.281948 20 C 7.258544 5.246927 5.239024 4.928586 5.496138 21 C 8.242199 6.281135 6.477390 6.135680 6.783975 22 C 9.092597 7.344803 7.536033 7.330527 7.899128 23 C 9.068470 7.526432 7.566563 7.527922 7.947264 24 C 8.179505 6.685935 6.537849 6.584904 6.885807 25 C 7.229284 5.501351 5.289159 5.226092 5.575933 26 C 3.212626 2.501329 1.522389 2.532793 3.012944 27 C 3.581793 3.561717 2.533410 3.624618 3.683368 28 C 4.224645 4.692268 3.802682 4.768653 4.691372 29 C 4.545951 5.045042 4.340489 5.116803 5.141434 30 C 4.253390 4.359094 3.836713 4.410816 4.684558 31 C 3.591581 3.083282 2.549938 3.111918 3.649952 32 H 3.127444 4.447855 5.176861 6.596787 7.552847 33 H 1.080792 2.862676 3.525030 4.819113 5.839896 34 H 4.279647 2.621174 1.932672 2.531832 3.104311 35 H 4.896269 2.759425 2.166338 1.092491 2.158389 36 H 8.108423 5.705635 5.859205 4.949717 5.672130 37 H 8.505486 6.443752 6.770677 6.299527 7.058452 38 H 9.932507 8.206866 8.497969 8.262196 8.879289 39 H 8.410857 7.140738 6.878054 7.060709 7.227504 40 H 6.675832 5.017635 4.570969 4.598596 4.799159 41 H 3.866245 3.806655 2.730643 3.873181 3.825854 42 H 5.371570 6.090214 5.423049 6.168433 6.110286 43 H 4.916269 5.033577 4.679851 5.078116 5.398799 44 H 2.746343 1.090492 2.179543 2.807292 4.226886 45 H 3.310252 1.089814 2.177720 2.746503 4.172110 46 H 5.965577 4.178207 2.750538 2.160081 1.090951 47 H 6.792594 4.706666 3.502572 2.172751 1.092245 48 H 5.810224 4.243449 2.821449 2.172182 1.091448 16 17 18 19 20 16 C 0.000000 17 C 2.430491 0.000000 18 C 2.225843 1.363884 0.000000 19 C 7.731882 6.610675 5.700562 0.000000 20 C 3.592817 2.534405 1.472349 4.228340 0.000000 21 C 4.715410 3.032718 2.501151 3.717797 1.398041 22 C 5.968736 4.407336 3.771144 2.452582 2.418036 23 C 6.313956 5.200885 4.265925 1.434659 2.793685 24 C 5.530306 4.932603 3.759259 2.454232 2.417124 25 C 4.148754 3.752121 2.483145 3.720247 1.397273 26 C 3.854065 6.227732 5.734168 10.247398 6.732911 27 C 4.878418 7.239969 6.561076 10.521148 7.373781 28 C 6.128185 8.526264 7.911340 11.863531 8.754637 29 C 6.563666 8.963493 8.534153 12.884985 9.526581 30 C 5.845480 8.173073 7.921748 12.670757 9.046318 31 C 4.500352 6.809967 6.561740 11.416091 7.707449 32 H 6.734586 7.916802 6.971699 8.625559 6.999552 33 H 5.685216 7.590808 7.137193 11.102204 7.959896 34 H 2.495717 4.229841 3.201661 7.057109 3.779048 35 H 2.122124 4.265305 4.327716 9.787462 5.694814 36 H 3.489604 1.079153 2.202122 6.599719 2.930174 37 H 4.820698 2.749024 2.724193 4.583543 2.156613 38 H 6.858197 5.075086 4.645962 2.669052 3.401709 39 H 6.171513 5.869877 4.628584 2.672173 3.400417 40 H 3.764285 4.015068 2.678647 4.595049 2.145382 41 H 4.912222 7.160066 6.308241 9.785077 6.936156 42 H 7.629010 10.031008 9.612846 13.907503 10.600180 43 H 6.477281 8.713749 8.604330 13.543712 9.803103 44 H 3.344019 5.078815 4.909361 9.716863 5.999974 45 H 2.541456 3.886913 3.437381 7.949686 4.338814 46 H 2.758150 4.795821 4.202305 8.598074 5.106006 47 H 2.688865 4.485965 4.412706 9.466557 5.608759 48 H 3.432406 5.705466 5.411352 10.255400 6.539222 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.406348 1.397562 0.000000 24 C 2.780898 2.418079 1.396716 0.000000 25 C 2.408162 2.782669 2.407415 1.384370 0.000000 26 C 7.992210 9.027518 8.985098 7.886067 6.682729 27 C 8.692188 9.596383 9.356917 8.145561 7.066191 28 C 10.072594 10.979528 10.721823 9.493407 8.436204 29 C 10.803678 11.809527 11.681066 10.511244 9.374018 30 C 10.256179 11.359949 11.393308 10.318838 9.095214 31 C 8.895890 10.021764 10.111074 9.084326 7.830044 32 H 7.775152 8.177982 7.857098 7.078644 6.617904 33 H 8.970913 9.908748 9.944526 9.039379 8.006566 34 H 5.104682 5.979849 5.807645 4.682815 3.506179 35 H 6.790241 8.056232 8.383277 7.527836 6.156692 36 H 2.931914 4.249317 5.262274 5.267653 4.270944 37 H 1.084321 2.133031 3.384683 3.864930 3.394683 38 H 2.146639 1.083886 2.151841 3.398810 3.866509 39 H 3.864785 3.399025 2.151153 1.083904 2.146593 40 H 3.387895 3.865720 3.390959 2.143355 1.083076 41 H 8.275432 9.065273 8.692063 7.425731 6.447330 42 H 11.882663 12.878130 12.723049 11.534496 10.418448 43 H 10.962547 12.118377 12.237927 11.213038 9.957516 44 H 6.948555 8.091552 8.400528 7.634157 6.413872 45 H 5.275936 6.357992 6.642133 5.923207 4.747177 46 H 6.460278 7.447526 7.326402 6.169505 4.938973 47 H 6.807246 7.963965 8.116399 7.148278 5.834717 48 H 7.841333 8.943379 8.943232 7.831397 6.549720 26 27 28 29 30 26 C 0.000000 27 C 1.391653 0.000000 28 C 2.401320 1.384093 0.000000 29 C 2.818388 2.426169 1.383801 0.000000 30 C 2.439243 2.785563 2.380586 1.389230 0.000000 31 C 1.391531 2.375855 2.716065 2.388085 1.381598 32 H 5.566055 5.513044 6.319456 7.095740 7.135929 33 H 3.027068 3.483217 3.858298 3.866656 3.448290 34 H 3.203255 3.620386 5.004089 5.882229 5.637594 35 H 2.744898 4.022150 4.969345 5.017231 4.062888 36 H 7.281996 8.314928 9.595756 10.002138 9.167354 37 H 8.290285 9.128987 10.491571 11.106279 10.434877 38 H 10.002068 10.615695 11.998434 12.796550 12.300386 39 H 8.112146 8.187806 9.486822 10.600004 10.548967 40 H 5.869454 6.137462 7.489421 8.480051 8.294254 41 H 2.144374 1.081186 2.145314 3.400485 3.866624 42 H 3.901008 3.398384 2.140723 1.082973 2.165154 43 H 3.403706 3.868138 3.379657 2.166243 1.083281 44 H 2.721323 3.961807 4.886925 4.934538 4.002295 45 H 3.452403 4.472153 5.687098 6.103359 5.401386 46 H 3.329829 3.675904 4.780711 5.495047 5.271454 47 H 4.022579 4.744108 5.673743 6.009475 5.459015 48 H 2.689411 3.205797 3.964210 4.298339 3.924912 31 32 33 34 35 31 C 0.000000 32 H 6.418483 0.000000 33 H 2.994181 4.158878 0.000000 34 H 4.434740 4.875718 4.862067 0.000000 35 H 2.798063 7.114869 4.754347 3.532226 0.000000 36 H 7.808041 8.729096 8.526413 5.266209 5.213033 37 H 9.056172 8.270588 9.166313 5.644567 6.801166 38 H 10.949210 8.941476 10.751833 7.006146 8.925510 39 H 9.387799 7.090591 9.297497 4.955680 8.065794 40 H 7.084383 6.245067 7.414047 2.705763 5.612368 41 H 3.363367 5.153939 4.047431 3.184002 4.513431 42 H 3.383776 7.864740 4.629604 6.934376 6.024087 43 H 2.130032 7.931243 3.982967 6.553348 4.527077 44 H 2.770644 5.157710 2.717258 3.614548 2.580012 45 H 4.083457 4.583795 3.806202 2.514807 3.070380 46 H 4.272681 7.278871 6.136954 2.652485 3.058310 47 H 4.465390 8.517806 6.777842 3.917241 2.527553 48 H 3.127368 7.800710 5.661987 3.767689 2.476718 36 37 38 39 40 36 H 0.000000 37 H 2.322805 0.000000 38 H 4.716403 2.460372 0.000000 39 H 6.279482 4.948762 4.291765 0.000000 40 H 4.736152 4.288212 4.949567 2.475469 0.000000 41 H 8.235422 8.824841 10.107821 7.362759 5.470410 42 H 11.065507 12.189232 13.869181 11.583668 9.505673 43 H 9.657885 11.055016 13.025094 11.498062 9.201648 44 H 5.975201 6.964094 8.896338 8.150252 5.981399 45 H 4.798197 5.396515 7.181680 6.491591 4.439050 46 H 5.805478 6.892526 8.473974 6.395675 4.055034 47 H 5.376893 6.991125 8.896349 7.565553 5.169563 48 H 6.702619 8.117731 9.933854 8.097072 5.708362 41 42 43 44 45 41 H 0.000000 42 H 4.280538 0.000000 43 H 4.949273 2.531679 0.000000 44 H 4.453185 5.932021 4.473148 0.000000 45 H 4.552535 7.158835 6.044197 1.775221 0.000000 46 H 3.504949 6.457658 6.107865 4.735518 4.360909 47 H 4.902703 6.931008 6.043565 4.920252 4.826578 48 H 3.547075 5.199191 4.629121 4.435892 4.744682 46 47 48 46 H 0.000000 47 H 1.776426 0.000000 48 H 1.771451 1.771642 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2347872 0.0738732 0.0658136 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.7641735435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3135.7228801492 Hartrees. 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-44707.chk" B after Tr= 0.057903 -0.010102 0.012810 Rot= 0.999999 0.000460 0.000788 -0.001355 Ang= 0.19 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RCAM-B3LYP) = -1794.79811818 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000570958 -0.000488275 -0.000297411 2 9 -0.000346095 0.000320729 -0.000401774 3 9 -0.000168865 0.000038013 0.000042507 4 8 0.000677538 0.000164824 -0.001731401 5 7 0.000105993 0.000305385 0.001408656 6 7 -0.000341556 0.000784661 0.000033825 7 7 0.000438737 0.000179717 -0.000055904 8 7 -0.000768489 -0.001135545 0.000600042 9 7 -0.000000004 -0.000004706 0.000001300 10 6 0.000364372 -0.000157107 -0.000354861 11 6 0.000443152 0.000194805 0.000152546 12 6 0.000236890 0.000784197 -0.000304801 13 6 -0.000298782 -0.000299346 0.000329090 14 6 0.000214570 -0.001007675 -0.000177704 15 6 -0.000446061 -0.000417072 -0.000269598 16 6 -0.001236444 0.000948117 0.000023423 17 6 0.000168313 0.000269074 0.000353759 18 6 -0.000247654 -0.000460627 0.000563723 19 6 0.000016654 -0.000014059 0.000024578 20 6 -0.000008469 0.000065021 0.000047996 21 6 -0.000015160 -0.000054779 -0.000048478 22 6 0.000070317 -0.000009210 0.000033604 23 6 -0.000057023 0.000041704 -0.000049520 24 6 0.000071416 -0.000028979 0.000006707 25 6 0.000069175 0.000011788 0.000002189 26 6 0.000221044 -0.000692045 -0.000373077 27 6 -0.000333290 -0.000151684 0.000229426 28 6 0.000138701 0.000036078 -0.000093588 29 6 0.000018482 0.000098763 0.000060812 30 6 -0.000012053 0.000149221 -0.000055046 31 6 -0.000114968 -0.000367875 -0.000235130 32 1 -0.000007556 0.000075436 -0.000015595 33 1 0.000038500 0.000096509 0.000295157 34 1 -0.000472090 0.000808881 0.000480250 35 1 0.000350718 -0.000236776 0.000184779 36 1 0.000103726 -0.000051044 0.000039097 37 1 -0.000013874 -0.000024832 -0.000026149 38 1 0.000018091 -0.000011980 -0.000011169 39 1 -0.000008277 0.000014069 0.000020564 40 1 0.000053042 -0.000133758 0.000133658 41 1 0.000040577 0.000003977 0.000053093 42 1 0.000048429 -0.000016643 0.000000339 43 1 -0.000021371 0.000002823 -0.000018644 44 1 0.000087448 0.000005570 0.000236637 45 1 0.000374970 0.000257729 -0.000501178 46 1 -0.000106910 0.000102674 -0.000114479 47 1 -0.000009891 -0.000043966 -0.000160622 48 1 0.000093070 0.000048218 -0.000061629 ------------------------------------------------------------------- Cartesian Forces: Max 0.001731401 RMS 0.000367723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002558344 RMS 0.000522202 Search for a local minimum. Step number 2 out of a maximum of 288 All quantities printed in 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= -6.27D-05 DEPred=-3.14D-04 R= 2.00D-01 Trust test= 2.00D-01 RLast= 2.00D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00224 0.00274 0.00304 0.00429 0.00719 Eigenvalues --- 0.01097 0.01113 0.01305 0.01456 0.01585 Eigenvalues --- 0.01626 0.01626 0.01697 0.01724 0.01811 Eigenvalues --- 0.02036 0.02123 0.02128 0.02177 0.02183 Eigenvalues --- 0.02197 0.02212 0.02213 0.02222 0.02238 Eigenvalues --- 0.02240 0.02243 0.02248 0.02264 0.02267 Eigenvalues --- 0.02273 0.02285 0.02298 0.02302 0.02385 Eigenvalues --- 0.02479 0.02540 0.02575 0.04278 0.04569 Eigenvalues --- 0.04625 0.05026 0.05377 0.05558 0.05649 Eigenvalues --- 0.05787 0.06239 0.07236 0.09415 0.12740 Eigenvalues --- 0.15652 0.15997 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16043 0.16300 Eigenvalues --- 0.17098 0.17394 0.17688 0.22000 0.22378 Eigenvalues --- 0.22677 0.22973 0.23153 0.23496 0.23701 Eigenvalues --- 0.23981 0.24058 0.24583 0.24768 0.24961 Eigenvalues --- 0.24990 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25750 0.27003 0.28857 0.29660 Eigenvalues --- 0.30503 0.30989 0.32845 0.33794 0.34550 Eigenvalues --- 0.34605 0.34662 0.34721 0.34746 0.35088 Eigenvalues --- 0.35473 0.35483 0.35532 0.35535 0.35579 Eigenvalues --- 0.35617 0.35677 0.35830 0.35929 0.35961 Eigenvalues --- 0.36110 0.40215 0.40288 0.42188 0.42779 Eigenvalues --- 0.43196 0.43722 0.45305 0.46062 0.46066 Eigenvalues --- 0.47015 0.47086 0.47190 0.47340 0.47576 Eigenvalues --- 0.48240 0.48382 0.48591 0.50141 0.51907 Eigenvalues --- 0.52630 0.53164 0.54177 0.56915 0.59059 Eigenvalues --- 0.62573 0.64881 1.29986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.51840909D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.51338 0.48662 Iteration 1 RMS(Cart)= 0.06466460 RMS(Int)= 0.00052646 Iteration 2 RMS(Cart)= 0.00124996 RMS(Int)= 0.00001017 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00001017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28385 -0.00030 0.00040 -0.00105 -0.00065 3.28320 R2 3.25210 0.00029 -0.00100 0.00179 0.00079 3.25290 R3 2.56804 0.00014 0.00001 0.00013 0.00014 2.56818 R4 2.53468 -0.00017 0.00002 -0.00019 -0.00017 2.53451 R5 2.65100 -0.00060 -0.00019 -0.00045 -0.00064 2.65036 R6 1.83992 0.00015 0.00008 0.00005 0.00012 1.84004 R7 2.55430 -0.00010 0.00008 -0.00019 -0.00012 2.55418 R8 2.54483 0.00054 0.00046 -0.00011 0.00034 2.54517 R9 2.72458 0.00162 0.00244 -0.00122 0.00122 2.72580 R10 2.48920 0.00029 -0.00021 0.00053 0.00033 2.48953 R11 2.56848 -0.00026 -0.00078 0.00082 0.00005 2.56853 R12 2.48528 0.00030 -0.00014 0.00046 0.00032 2.48560 R13 2.45332 0.00092 0.00053 0.00002 0.00055 2.45388 R14 2.60860 0.00060 0.00070 -0.00031 0.00039 2.60899 R15 2.18566 0.00000 0.00008 -0.00011 -0.00003 2.18563 R16 2.04186 -0.00001 0.00003 -0.00007 -0.00003 2.04182 R17 2.04240 -0.00020 -0.00013 -0.00012 -0.00024 2.04216 R18 2.92488 0.00249 0.00433 -0.00124 0.00309 2.92796 R19 2.06073 -0.00012 0.00011 -0.00033 -0.00023 2.06050 R20 2.05945 -0.00060 -0.00004 -0.00087 -0.00091 2.05854 R21 2.94678 0.00244 0.00418 -0.00095 0.00323 2.95001 R22 2.87690 0.00050 0.00275 -0.00299 -0.00023 2.87667 R23 2.89647 0.00061 0.00203 -0.00174 0.00029 2.89676 R24 2.84112 0.00178 0.00284 -0.00100 0.00184 2.84296 R25 2.06451 -0.00045 0.00003 -0.00075 -0.00072 2.06379 R26 2.06160 -0.00016 -0.00007 -0.00015 -0.00022 2.06137 R27 2.06404 0.00001 0.00004 -0.00004 -0.00000 2.06404 R28 2.06254 0.00007 -0.00012 0.00029 0.00017 2.06270 R29 2.57737 -0.00039 -0.00031 -0.00000 -0.00031 2.57706 R30 2.03930 -0.00001 -0.00010 0.00013 0.00003 2.03933 R31 2.78234 0.00028 0.00122 -0.00131 -0.00009 2.78225 R32 2.71111 0.00003 0.00032 -0.00040 -0.00008 2.71103 R33 2.64191 -0.00001 0.00002 -0.00004 -0.00001 2.64190 R34 2.64046 0.00019 -0.00004 0.00028 0.00025 2.64071 R35 2.61433 0.00006 0.00006 -0.00003 0.00004 2.61436 R36 2.04907 -0.00001 0.00003 -0.00005 -0.00002 2.04905 R37 2.64101 -0.00007 -0.00011 0.00006 -0.00005 2.64096 R38 2.04825 -0.00001 -0.00004 0.00004 -0.00000 2.04824 R39 2.63941 -0.00007 -0.00008 0.00003 -0.00005 2.63936 R40 2.61608 0.00004 0.00013 -0.00014 -0.00001 2.61607 R41 2.04828 -0.00002 -0.00003 0.00002 -0.00002 2.04827 R42 2.04672 -0.00013 -0.00018 0.00006 -0.00012 2.04660 R43 2.62984 -0.00026 0.00049 -0.00099 -0.00050 2.62934 R44 2.62961 0.00081 0.00086 -0.00026 0.00060 2.63021 R45 2.61556 0.00005 0.00012 -0.00014 -0.00002 2.61553 R46 2.04315 0.00005 0.00018 -0.00018 -0.00000 2.04314 R47 2.61501 -0.00013 -0.00023 0.00015 -0.00008 2.61493 R48 2.62526 -0.00011 -0.00023 0.00019 -0.00003 2.62523 R49 2.04652 -0.00000 0.00015 -0.00021 -0.00006 2.04646 R50 2.61084 0.00012 0.00027 -0.00022 0.00005 2.61089 R51 2.04710 0.00002 0.00018 -0.00022 -0.00004 2.04707 A1 1.55841 0.00081 0.00103 0.00022 0.00123 1.55964 A2 1.87538 -0.00153 -0.00065 -0.00423 -0.00488 1.87050 A3 1.91290 -0.00073 -0.00168 0.00085 -0.00081 1.91209 A4 2.10320 0.00016 -0.00058 0.00111 0.00059 2.10380 A5 2.26502 0.00057 0.00288 -0.00292 0.00001 2.26503 A6 1.78625 0.00053 0.00096 -0.00024 0.00070 1.78696 A7 1.78815 -0.00023 -0.00053 0.00020 -0.00034 1.78782 A8 1.96102 0.00082 0.00060 0.00118 0.00177 1.96279 A9 2.01011 -0.00004 0.00006 -0.00027 -0.00021 2.00990 A10 2.12326 0.00008 0.00006 0.00022 0.00027 2.12353 A11 2.14982 -0.00005 -0.00013 0.00005 -0.00008 2.14973 A12 1.92730 0.00047 0.00122 -0.00052 0.00069 1.92799 A13 2.14389 -0.00023 0.00085 -0.00180 -0.00094 2.14296 A14 2.21199 -0.00024 -0.00208 0.00229 0.00023 2.21222 A15 1.94636 0.00256 0.01026 -0.00774 0.00253 1.94889 A16 1.90876 -0.00065 -0.00086 0.00206 0.00124 1.91000 A17 1.85966 -0.00118 -0.00479 0.00159 -0.00320 1.85646 A18 1.92335 -0.00048 -0.00056 0.00178 0.00125 1.92461 A19 1.92154 -0.00062 -0.00247 0.00073 -0.00176 1.91978 A20 1.90273 0.00032 -0.00201 0.00175 -0.00025 1.90248 A21 1.91904 -0.00064 0.00105 -0.00268 -0.00165 1.91739 A22 1.92578 0.00047 -0.00101 0.00315 0.00214 1.92792 A23 1.86931 -0.00030 -0.00239 -0.00122 -0.00361 1.86570 A24 1.91545 0.00093 -0.00014 0.00574 0.00560 1.92104 A25 1.90445 0.00056 0.00350 -0.00282 0.00067 1.90512 A26 1.92926 -0.00107 -0.00099 -0.00245 -0.00344 1.92583 A27 1.93771 -0.00054 0.00309 -0.00380 -0.00069 1.93701 A28 1.91983 0.00243 0.00704 0.00171 0.00877 1.92860 A29 1.88958 -0.00081 -0.00329 -0.00093 -0.00425 1.88533 A30 1.90971 -0.00101 -0.00034 0.00041 0.00012 1.90983 A31 1.91046 0.00039 -0.00323 0.00068 -0.00256 1.90790 A32 1.89598 -0.00046 -0.00358 0.00205 -0.00152 1.89445 A33 1.91434 0.00004 0.00226 -0.00308 -0.00081 1.91353 A34 1.93048 0.00023 -0.00014 0.00118 0.00104 1.93153 A35 1.93052 -0.00011 0.00100 -0.00201 -0.00101 1.92952 A36 1.90091 -0.00005 -0.00122 0.00197 0.00076 1.90167 A37 1.89411 -0.00005 -0.00042 -0.00002 -0.00043 1.89368 A38 1.89276 -0.00006 -0.00157 0.00204 0.00046 1.89323 A39 1.98567 -0.00115 -0.00136 -0.00046 -0.00184 1.98382 A40 2.13839 -0.00035 -0.00251 0.00264 0.00012 2.13851 A41 2.15912 0.00150 0.00372 -0.00220 0.00151 2.16063 A42 1.92905 -0.00014 -0.00018 -0.00028 -0.00046 1.92859 A43 2.11462 0.00019 -0.00081 0.00176 0.00096 2.11558 A44 2.23933 -0.00006 0.00093 -0.00154 -0.00060 2.23872 A45 1.99051 -0.00033 -0.00007 -0.00060 -0.00068 1.98983 A46 2.08281 0.00039 0.00134 -0.00104 0.00030 2.08312 A47 2.20979 -0.00006 -0.00128 0.00168 0.00040 2.21019 A48 2.11557 -0.00021 -0.00042 0.00013 -0.00030 2.11527 A49 2.09118 0.00037 0.00110 -0.00078 0.00033 2.09151 A50 2.07643 -0.00016 -0.00068 0.00065 -0.00003 2.07640 A51 2.10769 0.00008 0.00040 -0.00038 0.00002 2.10771 A52 2.09622 -0.00006 -0.00027 0.00021 -0.00006 2.09616 A53 2.07909 -0.00002 -0.00013 0.00017 0.00004 2.07913 A54 2.09140 0.00002 0.00023 -0.00031 -0.00008 2.09132 A55 2.10205 0.00001 0.00005 -0.00002 0.00004 2.10209 A56 2.08969 -0.00003 -0.00028 0.00033 0.00004 2.08973 A57 2.09402 -0.00001 0.00027 -0.00039 -0.00012 2.09391 A58 2.09739 0.00001 0.00028 -0.00037 -0.00009 2.09730 A59 2.09177 0.00000 -0.00055 0.00075 0.00020 2.09197 A60 2.09284 0.00000 0.00031 -0.00044 -0.00013 2.09271 A61 2.08978 -0.00002 -0.00036 0.00047 0.00011 2.08989 A62 2.10056 0.00001 0.00005 -0.00003 0.00002 2.10059 A63 2.10616 0.00005 0.00030 -0.00027 0.00003 2.10619 A64 2.08067 0.00010 -0.00012 0.00051 0.00039 2.08107 A65 2.09634 -0.00015 -0.00019 -0.00024 -0.00042 2.09592 A66 2.10675 -0.00108 -0.00154 -0.00018 -0.00171 2.10504 A67 2.13012 0.00134 0.00278 -0.00108 0.00171 2.13183 A68 2.04589 -0.00026 -0.00112 0.00110 -0.00002 2.04588 A69 2.09073 0.00020 0.00080 -0.00069 0.00010 2.09083 A70 2.08981 -0.00013 -0.00114 0.00131 0.00017 2.08998 A71 2.10261 -0.00008 0.00035 -0.00065 -0.00029 2.10231 A72 2.07161 0.00002 0.00010 -0.00004 0.00006 2.07167 A73 2.07433 -0.00010 -0.00005 -0.00009 -0.00014 2.07419 A74 2.13725 0.00008 -0.00005 0.00012 0.00007 2.13732 A75 2.06459 -0.00001 -0.00021 0.00018 -0.00003 2.06456 A76 2.09298 -0.00005 0.00061 -0.00098 -0.00037 2.09262 A77 2.12561 0.00006 -0.00040 0.00079 0.00040 2.12601 A78 2.07787 0.00006 0.00038 -0.00035 0.00003 2.07790 A79 2.12702 -0.00004 -0.00084 0.00108 0.00024 2.12726 A80 2.07829 -0.00003 0.00047 -0.00073 -0.00027 2.07802 A81 2.07840 0.00081 0.00069 0.00072 0.00141 2.07980 A82 2.05474 -0.00073 -0.00090 -0.00037 -0.00126 2.05348 A83 2.15003 -0.00007 0.00021 -0.00037 -0.00016 2.14988 A84 3.13949 0.00000 0.00005 -0.00006 -0.00001 3.13947 A85 3.14450 0.00001 0.00003 0.00019 0.00022 3.14472 D1 -0.00570 0.00030 0.00218 0.00844 0.01061 0.00491 D2 3.13193 -0.00022 -0.00840 0.00142 -0.00703 3.12491 D3 0.01214 -0.00027 -0.00230 -0.00617 -0.00848 0.00366 D4 -3.11028 -0.00006 0.00003 -0.00365 -0.00362 -3.11389 D5 1.17153 -0.00007 0.00073 -0.00999 -0.00927 1.16227 D6 -0.94368 -0.00112 0.00088 -0.01745 -0.01657 -0.96025 D7 -3.04448 0.00009 0.00410 -0.01555 -0.01144 -3.05592 D8 0.01018 -0.00028 -0.00317 -0.00206 -0.00524 0.00494 D9 3.08922 -0.00019 0.00835 -0.01660 -0.00821 3.08101 D10 -0.01138 0.00023 0.00286 0.00141 0.00428 -0.00710 D11 3.12639 0.00022 0.00735 -0.00549 0.00185 3.12824 D12 -3.08284 0.00015 -0.00994 0.01750 0.00758 -3.07525 D13 0.05493 0.00014 -0.00545 0.01061 0.00516 0.06009 D14 -1.58796 0.00021 -0.00055 0.00332 0.00276 -1.58519 D15 2.56348 -0.00043 -0.00615 0.00478 -0.00136 2.56212 D16 0.50930 0.00017 -0.00074 0.00077 0.00006 0.50936 D17 1.47694 0.00027 0.01343 -0.01432 -0.00091 1.47604 D18 -0.65481 -0.00037 0.00783 -0.01286 -0.00503 -0.65984 D19 -2.70899 0.00023 0.01325 -0.01687 -0.00361 -2.71260 D20 -0.00610 0.00025 0.00258 0.00213 0.00472 -0.00138 D21 3.13246 0.00003 0.00049 -0.00006 0.00043 3.13289 D22 -0.00040 -0.00012 -0.00095 -0.00134 -0.00230 -0.00270 D23 -3.13890 0.00010 0.00117 0.00089 0.00206 -3.13684 D24 0.00702 -0.00007 -0.00117 -0.00010 -0.00127 0.00575 D25 -3.13056 -0.00006 -0.00587 0.00715 0.00128 -3.12928 D26 -0.00240 -0.00024 -0.00142 -0.00826 -0.00968 -0.01207 D27 -3.13998 0.00029 0.00941 -0.00115 0.00822 -3.13176 D28 0.01224 0.00002 -0.00043 0.00336 0.00293 0.01516 D29 3.14120 0.00008 -0.00156 0.00639 0.00483 -3.13716 D30 0.92589 -0.00079 -0.02625 0.00592 -0.02033 0.90556 D31 3.04729 -0.00002 -0.02693 0.01182 -0.01511 3.03218 D32 -1.11949 -0.00040 -0.02602 0.01060 -0.01541 -1.13491 D33 3.04921 -0.00022 -0.02070 0.00453 -0.01617 3.03304 D34 -1.11258 0.00055 -0.02137 0.01044 -0.01094 -1.12353 D35 1.00382 0.00017 -0.02047 0.00922 -0.01125 0.99257 D36 -1.13455 -0.00053 -0.02510 0.00831 -0.01680 -1.15135 D37 0.98684 0.00025 -0.02578 0.01421 -0.01157 0.97527 D38 3.10324 -0.00013 -0.02487 0.01299 -0.01188 3.09136 D39 -1.00286 -0.00006 -0.01428 -0.02842 -0.04268 -1.04554 D40 1.11349 -0.00007 -0.00779 -0.02927 -0.03707 1.07642 D41 -3.10038 0.00029 -0.01007 -0.02636 -0.03642 -3.13680 D42 -3.12020 -0.00018 -0.01484 -0.03085 -0.04568 3.11730 D43 -1.00386 -0.00018 -0.00835 -0.03170 -0.04007 -1.04393 D44 1.06546 0.00017 -0.01063 -0.02879 -0.03943 1.02604 D45 1.06157 -0.00080 -0.01846 -0.02949 -0.04793 1.01363 D46 -3.10527 -0.00080 -0.01198 -0.03034 -0.04233 3.13559 D47 -1.03595 -0.00045 -0.01425 -0.02743 -0.04168 -1.07763 D48 -0.02834 0.00004 0.00210 -0.01523 -0.01313 -0.04147 D49 -3.13776 -0.00000 -0.00324 -0.00937 -0.01261 3.13281 D50 2.04828 -0.00058 0.00389 -0.02065 -0.01677 2.03151 D51 -1.06114 -0.00062 -0.00146 -0.01480 -0.01625 -1.07739 D52 -2.12693 0.00027 0.00534 -0.01690 -0.01156 -2.13849 D53 1.04684 0.00022 -0.00000 -0.01104 -0.01104 1.03579 D54 0.98307 0.00098 0.00540 0.00334 0.00874 0.99181 D55 3.08016 0.00109 0.00525 0.00456 0.00982 3.08998 D56 -1.10561 0.00109 0.00384 0.00658 0.01042 -1.09519 D57 -1.13921 -0.00103 -0.00529 0.00340 -0.00189 -1.14110 D58 0.95788 -0.00092 -0.00543 0.00462 -0.00081 0.95707 D59 3.05529 -0.00092 -0.00684 0.00664 -0.00021 3.05509 D60 3.06814 -0.00010 0.00116 0.00025 0.00142 3.06956 D61 -1.11795 0.00001 0.00102 0.00147 0.00250 -1.11545 D62 0.97946 0.00001 -0.00039 0.00349 0.00310 0.98256 D63 2.39411 -0.00002 -0.00834 -0.00090 -0.00924 2.38487 D64 -0.75183 -0.00060 -0.02007 -0.00863 -0.02869 -0.78052 D65 -1.75605 0.00021 -0.00006 -0.00426 -0.00432 -1.76037 D66 1.38119 -0.00037 -0.01179 -0.01199 -0.02377 1.35742 D67 0.32873 -0.00018 -0.00626 -0.00199 -0.00826 0.32047 D68 -2.81722 -0.00076 -0.01799 -0.00971 -0.02771 -2.84492 D69 -0.01626 0.00021 0.00205 0.00305 0.00511 -0.01115 D70 3.13905 0.00015 0.00326 -0.00022 0.00305 -3.14108 D71 3.10442 -0.00001 -0.00052 0.00035 -0.00016 3.10426 D72 -0.02345 -0.00007 0.00069 -0.00292 -0.00223 -0.02568 D73 2.84494 -0.00002 -0.00100 0.00109 0.00009 2.84503 D74 -0.29702 -0.00004 -0.00286 0.00316 0.00029 -0.29673 D75 -0.31103 0.00004 -0.00228 0.00452 0.00224 -0.30878 D76 2.83020 0.00002 -0.00414 0.00658 0.00245 2.83265 D77 3.12719 0.00001 -0.00107 0.00178 0.00071 3.12789 D78 -0.03561 0.00001 -0.00083 0.00139 0.00056 -0.03505 D79 -0.01404 0.00003 0.00077 -0.00027 0.00051 -0.01354 D80 3.10635 0.00003 0.00102 -0.00066 0.00036 3.10671 D81 -3.13046 -0.00001 0.00121 -0.00195 -0.00075 -3.13121 D82 0.00678 -0.00004 0.00047 -0.00147 -0.00100 0.00578 D83 0.01077 -0.00003 -0.00062 0.00007 -0.00055 0.01022 D84 -3.13517 -0.00006 -0.00136 0.00055 -0.00080 -3.13597 D85 0.00725 -0.00001 -0.00039 0.00024 -0.00015 0.00709 D86 3.13853 -0.00000 -0.00011 0.00004 -0.00006 3.13846 D87 -3.11335 -0.00001 -0.00063 0.00062 -0.00001 -3.11336 D88 0.01794 -0.00000 -0.00035 0.00043 0.00008 0.01802 D89 3.14094 0.00001 0.00024 -0.00008 0.00016 3.14110 D90 0.00297 -0.00001 -0.00015 -0.00001 -0.00016 0.00281 D91 0.00958 0.00000 -0.00005 0.00012 0.00007 0.00966 D92 -3.12839 -0.00002 -0.00044 0.00019 -0.00025 -3.12864 D93 3.13903 -0.00001 -0.00008 -0.00012 -0.00021 3.13882 D94 -0.00106 -0.00000 0.00014 -0.00028 -0.00013 -0.00119 D95 -0.00619 0.00001 0.00031 -0.00019 0.00012 -0.00607 D96 3.13691 0.00002 0.00053 -0.00034 0.00019 3.13710 D97 -0.00076 0.00001 0.00008 0.00016 0.00024 -0.00052 D98 -3.13797 0.00003 0.00083 -0.00033 0.00050 -3.13748 D99 3.13931 0.00000 -0.00015 0.00032 0.00017 3.13948 D100 0.00210 0.00003 0.00060 -0.00018 0.00042 0.00252 D101 -3.11474 0.00006 -0.00416 0.00761 0.00343 -3.11131 D102 0.01765 -0.00002 -0.00297 0.00378 0.00079 0.01844 D103 -0.00382 0.00013 0.00098 0.00199 0.00297 -0.00084 D104 3.12857 0.00005 0.00217 -0.00184 0.00033 3.12891 D105 -0.02177 -0.00005 0.00289 -0.00474 -0.00186 -0.02363 D106 3.11332 -0.00012 0.00410 -0.00785 -0.00376 3.10956 D107 -3.13225 -0.00008 -0.00226 0.00094 -0.00132 -3.13358 D108 0.00283 -0.00014 -0.00106 -0.00217 -0.00323 -0.00040 D109 -3.14052 -0.00004 0.00029 -0.00137 -0.00109 3.14158 D110 0.00245 -0.00004 -0.00032 -0.00050 -0.00083 0.00162 D111 0.01035 0.00005 -0.00091 0.00248 0.00157 0.01192 D112 -3.12987 0.00005 -0.00151 0.00335 0.00183 -3.12804 D113 -3.14005 -0.00006 -0.00093 -0.00008 -0.00101 -3.14106 D114 -0.00122 -0.00001 -0.00028 0.00024 -0.00004 -0.00126 D115 0.00017 -0.00006 -0.00032 -0.00095 -0.00127 -0.00110 D116 3.13900 -0.00001 0.00033 -0.00063 -0.00029 3.13870 D117 -0.00124 0.00005 0.00027 0.00082 0.00109 -0.00015 D118 3.14008 0.00005 0.00093 0.00010 0.00103 3.14111 D119 -3.14001 -0.00000 -0.00040 0.00049 0.00010 -3.13992 D120 0.00131 0.00000 0.00026 -0.00022 0.00004 0.00135 D121 3.13487 -0.00001 0.00163 -0.00230 -0.00067 3.13420 D122 -0.00029 0.00005 0.00043 0.00076 0.00119 0.00090 D123 -0.00645 -0.00001 0.00099 -0.00160 -0.00062 -0.00707 D124 3.14156 0.00005 -0.00021 0.00146 0.00125 -3.14037 Item Value Threshold Converged? Maximum Force 0.002558 0.000002 NO RMS Force 0.000522 0.000001 NO Maximum Displacement 0.237453 0.000006 NO RMS Displacement 0.064606 0.000004 NO Predicted change in Energy=-1.798050D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.000233 7.902647 6.661435 2 9 0 -2.039250 10.768579 2.823749 3 9 0 2.399096 9.481969 -0.001029 4 8 0 1.064142 8.424508 4.475951 5 7 0 1.110939 11.167505 5.086596 6 7 0 2.101096 10.887378 5.962938 7 7 0 2.759045 12.481131 4.502613 8 7 0 -0.509269 7.373534 6.485406 9 7 0 3.788083 4.296121 11.978879 10 6 0 3.062408 11.698910 5.571983 11 6 0 1.526870 12.114695 4.224142 12 6 0 -0.126922 10.427702 5.118321 13 6 0 -0.076620 9.188508 4.189589 14 6 0 -1.367913 8.330277 4.371144 15 6 0 -1.355781 7.115756 3.435957 16 6 0 -1.494376 7.863559 5.795745 17 6 0 -2.209866 7.217748 8.028664 18 6 0 -0.888923 7.008944 7.761744 19 6 0 3.002058 4.759481 11.268139 20 6 0 0.113195 6.439648 8.677897 21 6 0 -0.115102 6.382754 10.055990 22 6 0 0.825960 5.831212 10.906973 23 6 0 2.023728 5.331548 10.388521 24 6 0 2.266582 5.394319 9.014539 25 6 0 1.317327 5.944494 8.170327 26 6 0 0.052185 9.651685 2.745231 27 6 0 1.183566 9.337612 1.998711 28 6 0 1.299227 9.797815 0.698512 29 6 0 0.323992 10.572317 0.095309 30 6 0 -0.810177 10.893179 0.830576 31 6 0 -0.922119 10.430461 2.127592 32 1 0 4.015929 11.734501 6.078918 33 1 0 0.905825 12.490455 3.423555 34 1 0 0.949157 8.060896 5.371871 35 1 0 -2.228192 8.959977 4.134281 36 1 0 -2.753574 6.988447 8.932216 37 1 0 -1.028913 6.790996 10.473141 38 1 0 0.644810 5.792402 11.974907 39 1 0 3.197986 5.010011 8.615009 40 1 0 1.500915 5.991202 7.104010 41 1 0 1.971423 8.744767 2.442303 42 1 0 0.458618 10.912412 -0.923990 43 1 0 -1.609114 11.496018 0.416161 44 1 0 -0.948888 11.083274 4.829346 45 1 0 -0.270276 10.113356 6.151417 46 1 0 -0.459361 6.521559 3.618375 47 1 0 -2.235850 6.491048 3.603933 48 1 0 -1.352802 7.435689 2.392365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.885170 0.000000 3 F 8.719830 5.416055 0.000000 4 O 4.644117 4.225575 4.789955 0.000000 5 N 5.480980 3.899142 5.512196 2.810536 0.000000 6 N 5.951477 5.197219 6.134564 3.058126 1.351613 7 N 7.667614 5.364239 5.422851 4.396544 2.186985 8 N 2.552616 5.222538 7.414710 2.760087 4.356140 9 N 9.346843 12.635938 13.127852 8.986510 10.093889 10 C 7.235616 5.869005 6.034340 3.989494 2.079958 11 C 6.646533 4.060830 5.054116 3.727601 1.346846 12 C 4.124684 3.006369 5.786443 2.417449 1.442434 13 C 4.038684 2.866018 4.876122 1.402512 2.476156 14 C 2.844779 2.964868 5.884951 2.436136 3.834898 15 C 3.705014 3.766304 5.613461 2.941165 5.022548 16 C 1.737397 4.191514 7.168052 2.933009 4.266922 17 C 1.721360 6.303066 9.531274 4.979676 5.940041 18 C 2.543033 6.312044 8.785646 4.076117 5.333807 19 C 8.193211 11.525267 12.233544 7.957497 9.102230 20 C 3.987470 7.592346 9.476540 4.743451 6.020430 21 C 4.707129 8.674279 10.819887 6.057740 7.006561 22 C 6.079078 9.895733 11.609792 6.938297 7.901520 23 C 6.763276 10.163408 11.194179 6.741342 7.937379 24 C 6.290322 9.260062 9.899844 5.588085 7.077706 25 C 4.975183 7.945080 8.969671 4.456791 6.068924 26 C 5.264317 2.372281 3.616454 2.350619 2.983398 27 C 6.426841 3.621450 2.344635 2.642865 3.590100 28 C 7.591671 4.074855 1.341204 4.026199 4.600737 29 C 7.828896 3.614943 2.346102 4.934665 5.087875 30 C 6.909308 2.344970 3.603126 4.784994 4.677569 31 C 5.591434 1.359022 4.057232 3.672039 3.665006 32 H 8.015544 6.942213 6.682349 4.715782 3.121723 33 H 6.840258 3.463826 4.796730 4.202919 2.134941 34 H 4.157607 4.770225 5.743677 0.973708 3.123872 35 H 2.846138 2.241481 6.227765 3.353048 4.114593 36 H 2.460295 7.218935 10.609926 6.041153 6.869336 37 H 4.432942 8.680734 11.344638 6.558623 7.262759 38 H 6.780299 10.756868 12.653595 7.958528 8.749734 39 H 7.113488 9.701981 9.740264 5.774416 7.397310 40 H 4.910176 7.326441 7.967042 3.608108 5.569215 41 H 6.574769 4.508527 2.587710 2.249765 3.688140 42 H 8.863464 4.506171 2.581372 5.976260 6.051259 43 H 7.338322 2.551600 4.505129 5.749988 5.414755 44 H 4.204872 2.304418 6.091445 3.353538 2.077537 45 H 3.549650 3.825174 6.736229 2.727649 2.037849 46 H 4.198053 4.600507 5.480410 2.584127 5.119212 47 H 3.453290 4.352541 6.589696 3.922835 5.938733 48 H 4.599677 3.430082 4.898197 3.340765 5.220666 6 7 8 9 10 6 N 0.000000 7 N 2.259534 0.000000 8 N 4.408410 6.379725 0.000000 9 N 9.081968 11.133187 7.623382 0.000000 10 C 1.317403 1.359210 5.683317 9.817138 0.000000 11 C 2.204417 1.315324 5.633630 11.241848 2.085049 12 C 2.426674 3.595063 3.367945 9.999540 3.463179 13 C 3.282282 4.356644 2.958393 9.977195 4.250486 14 C 4.594192 5.854798 2.474415 10.036749 5.693632 15 C 5.706205 6.845203 3.175244 10.362972 6.714783 16 C 4.700943 6.409818 1.298535 8.880435 5.960225 17 C 6.026425 8.051479 2.301726 7.753418 7.342545 18 C 5.217104 7.339921 1.380617 6.856969 6.511824 19 C 8.155245 10.269142 6.483612 1.156585 8.978058 20 C 5.577191 7.805962 2.463051 5.384792 6.782655 21 C 6.477364 8.734467 3.726404 4.825597 7.646202 22 C 7.185699 9.432606 4.869481 3.504234 8.239763 23 C 7.103451 9.289841 5.081347 2.591196 8.051161 24 C 6.285965 8.415634 4.244897 3.508321 7.227199 25 C 5.469823 7.632712 2.866630 4.829786 6.550572 26 C 4.009815 4.291998 4.415213 11.309255 4.609024 27 C 4.354163 4.316639 5.182058 11.480588 4.676970 28 C 5.435468 4.878773 6.529620 12.794910 5.520297 29 C 6.138927 5.384921 7.194433 13.878393 6.225920 30 C 5.900567 5.361417 6.667499 13.745902 6.174711 31 C 4.904945 4.837039 5.339082 12.524536 5.417495 32 H 2.097058 2.149872 6.297672 9.496892 1.080486 33 H 3.232181 2.144500 6.128646 12.192132 3.145336 34 H 3.108911 4.854872 1.959447 8.116994 4.212009 35 H 5.079527 6.116104 3.316517 10.930912 6.128555 36 H 6.898268 8.954325 3.342466 7.702210 8.203979 37 H 6.849762 9.075984 4.063424 5.629840 8.052819 38 H 8.013945 10.249110 5.828078 3.481240 9.040412 39 H 6.540649 8.539444 4.885201 3.489051 7.349814 40 H 5.063082 7.104177 2.516814 5.645244 6.112552 41 H 4.123405 4.338852 4.937691 10.678810 4.439831 42 H 7.080123 6.099251 8.267987 14.877657 7.042440 43 H 6.700958 6.062207 7.418913 14.651440 6.960372 44 H 3.259726 3.976120 4.086315 10.937100 4.125654 45 H 2.501608 4.183503 2.770432 9.179860 3.735842 46 H 5.577929 6.830557 2.991357 9.638017 6.559299 47 H 6.610729 7.850968 3.473148 10.547284 7.685480 48 H 6.049178 6.842289 4.179521 11.321962 6.912243 11 12 13 14 15 11 C 0.000000 12 C 2.525971 0.000000 13 C 3.336907 1.549411 0.000000 14 C 4.766886 2.549024 1.561076 0.000000 15 C 5.824114 3.912727 2.549611 1.532900 0.000000 16 C 5.447020 2.983901 2.518980 1.504429 2.479318 17 C 7.240005 4.807551 4.813847 3.914595 4.672560 18 C 6.664787 4.388193 4.262702 3.670357 4.352218 19 C 10.290445 8.929698 8.899461 8.911553 9.267463 20 C 7.351230 5.350964 5.266609 4.931154 5.485704 21 C 8.340364 6.382971 6.502953 6.138392 6.775059 22 C 9.199656 7.452797 7.563685 7.333175 7.888354 23 C 9.179190 7.640097 7.596997 7.530234 7.933639 24 C 8.286045 6.800318 6.570130 6.587148 6.870621 25 C 7.327187 5.612463 5.320995 5.228409 5.561620 26 C 3.229287 2.503165 1.522266 2.531085 2.981678 27 C 3.575275 3.554946 2.531847 3.626735 3.667507 28 C 4.224904 4.686723 3.801556 4.770276 4.662201 29 C 4.568709 5.045283 4.340339 5.115863 5.092090 30 C 4.297695 4.366722 3.837574 4.406264 4.621106 31 C 3.637268 3.094642 2.551303 3.105324 3.589868 32 H 3.127324 4.449009 5.176930 6.594769 7.561304 33 H 1.080662 2.862472 3.529145 4.834759 5.831158 34 H 4.252566 2.612279 1.929123 2.538273 3.154963 35 H 4.905182 2.745521 2.164381 1.092111 2.156365 36 H 8.171082 5.768324 5.873573 4.952165 5.672645 37 H 8.597895 6.535543 6.792493 6.302275 7.052253 38 H 10.041105 8.312301 8.524387 8.264930 8.869459 39 H 8.517563 7.254875 6.911384 7.062718 7.210654 40 H 6.766940 5.125948 4.604914 4.601087 4.783299 41 H 3.837837 3.794258 2.728442 3.878581 3.835533 42 H 5.393506 6.089936 5.422823 6.167826 6.059354 43 H 4.971707 5.044651 4.681014 5.071685 5.326353 44 H 2.749451 1.090372 2.181807 2.822149 4.224724 45 H 3.309000 1.089334 2.177525 2.748372 4.187798 46 H 5.966174 4.197417 2.754159 2.159535 1.090833 47 H 6.794714 4.715739 3.504506 2.173636 1.092244 48 H 5.791460 4.229156 2.816208 2.171654 1.091535 16 17 18 19 20 16 C 0.000000 17 C 2.432061 0.000000 18 C 2.227575 1.363721 0.000000 19 C 7.733066 6.610706 5.700405 0.000000 20 C 3.594246 2.534474 1.472303 4.228220 0.000000 21 C 4.716447 3.032376 2.500896 3.717661 1.398033 22 C 5.969844 4.407197 3.770986 2.452438 2.418058 23 C 6.315198 5.200961 4.265812 1.434614 2.793610 24 C 5.531960 4.933096 3.759484 2.454110 2.417254 25 C 4.150557 3.752644 2.483452 3.720082 1.397405 26 C 3.859389 6.241440 5.747623 10.260379 6.746661 27 C 4.874595 7.236680 6.552134 10.497071 7.359037 28 C 6.125957 8.526523 7.902851 11.832221 8.738109 29 C 6.568014 8.978400 8.540668 12.876072 9.528074 30 C 5.856589 8.202462 7.945727 12.692443 9.070116 31 C 4.513515 6.841233 6.591780 11.450275 7.739830 32 H 6.740018 7.934928 7.015722 8.752534 7.072587 33 H 5.726816 7.662636 7.217199 11.211586 8.052865 34 H 2.487864 4.212941 3.193217 7.062558 3.775856 35 H 2.121575 4.266370 4.331127 9.792426 5.699000 36 H 3.491253 1.079168 2.201669 6.599403 2.929884 37 H 4.821315 2.748133 2.723742 4.583427 2.156561 38 H 6.859143 5.074803 4.645756 2.668907 3.401737 39 H 6.173269 5.870500 4.628890 2.672125 3.400552 40 H 3.766835 4.016129 2.679503 4.594620 2.145691 41 H 4.902435 7.142995 6.284195 9.738588 6.902841 42 H 7.633121 10.045962 9.617427 13.891568 10.598168 43 H 6.492138 8.752982 8.637714 13.579737 9.838166 44 H 3.405591 5.173779 5.020231 9.851822 6.123939 45 H 2.585829 3.958612 3.551514 8.096481 4.475074 46 H 2.759196 4.795789 4.193993 8.579349 5.092474 47 H 2.690281 4.484084 4.401117 9.443202 5.591580 48 H 3.433091 5.705253 5.406249 10.242375 6.530632 21 22 23 24 25 21 C 0.000000 22 C 1.383462 0.000000 23 C 2.406284 1.397536 0.000000 24 C 2.781015 2.418176 1.396690 0.000000 25 C 2.408247 2.782716 2.407299 1.384367 0.000000 26 C 8.010062 9.044820 8.998358 7.895121 6.691451 27 C 8.679716 9.580180 9.335059 8.120611 7.044145 28 C 10.061082 10.962235 10.694331 9.459538 8.406927 29 C 10.814823 11.816180 11.674971 10.494664 9.359987 30 C 10.292489 11.394482 11.415650 10.328657 9.104268 31 C 8.938384 10.064115 10.144944 9.108270 7.851985 32 H 7.843705 8.266488 7.971157 7.202499 6.721653 33 H 9.073891 10.017656 10.050393 9.135968 8.096344 34 H 5.088200 5.968586 5.811267 4.702688 3.527898 35 H 6.795136 8.061412 8.388077 7.532186 6.160642 36 H 2.931086 4.248755 5.262010 5.267825 4.271130 37 H 1.084310 2.133061 3.384637 3.865038 3.394755 38 H 2.146677 1.083884 2.151842 3.398881 3.866554 39 H 3.864893 3.399114 2.151188 1.083896 2.146597 40 H 3.388069 3.865706 3.390647 2.143043 1.083013 41 H 8.240201 9.025049 8.648420 7.382879 6.409339 42 H 11.891464 12.881196 12.710960 11.510536 10.398278 43 H 11.013802 12.168679 12.273801 11.233158 9.975498 44 H 7.078693 8.226287 8.533653 7.760110 6.534902 45 H 5.402515 6.492596 6.788314 6.074737 4.896519 46 H 6.448308 7.433188 7.308675 6.149798 4.920355 47 H 6.792522 7.946349 8.094386 7.123859 5.811691 48 H 7.834011 8.934198 8.931230 7.817948 6.537438 26 27 28 29 30 26 C 0.000000 27 C 1.391387 0.000000 28 C 2.401151 1.384081 0.000000 29 C 2.818427 2.426170 1.383759 0.000000 30 C 2.439442 2.785559 2.380515 1.389212 0.000000 31 C 1.391847 2.375887 2.716043 2.388114 1.381625 32 H 5.582370 5.515020 6.330875 7.126334 7.179430 33 H 3.040961 3.470986 3.851095 3.885229 3.495640 34 H 3.199125 3.614299 4.997971 5.877088 5.633865 35 H 2.758267 4.042692 4.994914 5.042477 4.081973 36 H 7.296842 8.312228 9.597480 10.020302 9.201103 37 H 8.311011 9.121200 10.488306 11.127809 10.481165 38 H 10.021586 10.601097 11.984518 12.809190 12.342245 39 H 8.117604 8.158518 9.444536 10.572812 10.548669 40 H 5.873407 6.112549 7.453951 8.455391 8.290144 41 H 2.144234 1.081184 2.145126 3.400345 3.866605 42 H 3.901000 3.398194 2.140435 1.082940 2.165343 43 H 3.403828 3.868105 3.379654 2.166349 1.083261 44 H 2.719399 3.950594 4.875471 4.928733 4.005688 45 H 3.452422 4.467707 5.683051 6.102478 5.404716 46 H 3.289642 3.640422 4.727799 5.425336 5.196725 47 H 3.995260 4.729912 5.645614 5.959865 5.394702 48 H 2.647478 3.194595 3.934722 4.233974 3.832475 31 32 33 34 35 31 C 0.000000 32 H 6.457385 0.000000 33 H 3.043761 4.158745 0.000000 34 H 4.431914 4.837393 4.839298 0.000000 35 H 2.809796 7.104128 4.774041 3.526403 0.000000 36 H 7.842487 8.745999 8.602827 5.247515 5.213745 37 H 9.105235 8.318526 9.269504 5.616793 6.806166 38 H 10.997112 9.024171 10.865434 6.988475 8.931018 39 H 9.404421 7.233225 9.389475 4.988294 8.069855 40 H 7.095270 6.353077 7.492674 2.754701 5.615973 41 H 3.363509 5.132590 4.016035 3.177274 4.532755 42 H 3.383912 7.897532 4.646651 6.928898 6.051202 43 H 2.129875 7.985286 4.044532 6.550104 4.543036 44 H 2.779633 5.160904 2.719626 3.609941 2.574514 45 H 4.088597 4.583112 3.804608 2.511434 3.038511 46 H 4.209049 7.297756 6.126125 2.725478 3.056273 47 H 4.407318 8.526670 6.774626 3.966648 2.525261 48 H 3.037145 7.803443 5.631643 3.816720 2.474678 36 37 38 39 40 36 H 0.000000 37 H 2.321183 0.000000 38 H 4.715666 2.460455 0.000000 39 H 6.279800 4.948862 4.291824 0.000000 40 H 4.736824 4.288443 4.949553 2.475056 0.000000 41 H 8.217616 8.792815 10.067119 7.318138 5.434612 42 H 11.084244 12.210381 13.879146 11.547076 9.473831 43 H 9.703153 11.118305 13.084954 11.506415 9.203401 44 H 6.071082 7.091014 9.032843 8.271175 6.091373 45 H 4.864635 5.503718 7.308972 6.643965 4.586579 46 H 5.806746 6.883662 8.460644 6.373956 4.034057 47 H 5.376435 6.980880 8.880289 7.538629 5.144298 48 H 6.703121 8.112920 9.925520 8.081762 5.694720 41 42 43 44 45 41 H 0.000000 42 H 4.280093 0.000000 43 H 4.949230 2.532215 0.000000 44 H 4.437883 5.925465 4.481345 0.000000 45 H 4.544862 7.157594 6.049578 1.774577 0.000000 46 H 3.497786 6.383992 6.026719 4.745033 4.399211 47 H 4.912207 6.878277 5.966943 4.924069 4.845026 48 H 3.573045 5.134886 4.522980 4.405326 4.740488 46 47 48 46 H 0.000000 47 H 1.776810 0.000000 48 H 1.771149 1.772009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2324592 0.0733059 0.0656270 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3130.6577708879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3130.6166410602 Hartrees. 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-44707.chk" B after Tr= -0.020856 0.004301 -0.010217 Rot= 1.000000 -0.000404 -0.000275 0.000518 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RCAM-B3LYP) = -1794.79814356 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000154170 0.000334336 0.000244661 2 9 0.000108059 0.000223141 0.000021455 3 9 -0.000086956 0.000016416 0.000012975 4 8 -0.000075996 0.000354143 -0.000460974 5 7 -0.000166391 0.000703164 0.001052913 6 7 0.000055528 -0.000029317 -0.000281863 7 7 0.000047340 -0.000034970 -0.000006942 8 7 0.000190659 0.000689265 0.000977562 9 7 0.000041173 -0.000015832 0.000032184 10 6 -0.000154344 0.000175116 0.000048258 11 6 0.000509189 -0.000226234 -0.000287320 12 6 0.000070656 -0.000158772 -0.000473541 13 6 -0.000004886 -0.000300265 -0.000270644 14 6 0.000147469 -0.000248339 0.000136267 15 6 -0.000112406 -0.000353234 -0.000160465 16 6 -0.000323088 -0.000068016 -0.000323281 17 6 -0.000090361 -0.000238100 -0.000090701 18 6 -0.000358583 0.000122652 0.000009557 19 6 0.000006779 -0.000019457 0.000025709 20 6 0.000053404 0.000050344 0.000040107 21 6 0.000020573 -0.000043022 -0.000031000 22 6 0.000034428 -0.000003049 -0.000001244 23 6 -0.000011176 0.000011025 0.000003446 24 6 -0.000014337 -0.000004401 0.000049828 25 6 0.000049314 0.000015363 -0.000046940 26 6 -0.000041017 0.000252516 -0.000352196 27 6 -0.000016535 0.000087533 0.000057389 28 6 0.000050802 0.000041404 -0.000133467 29 6 0.000005625 -0.000021797 -0.000010501 30 6 0.000040815 0.000052850 -0.000042453 31 6 0.000064801 0.000069268 -0.000058667 32 1 -0.000015195 0.000031853 -0.000002500 33 1 -0.000015190 0.000148031 0.000145756 34 1 0.000228397 -0.000845315 -0.000256351 35 1 0.000034538 -0.000154613 0.000118062 36 1 -0.000036475 -0.000047852 -0.000047780 37 1 -0.000014177 -0.000023637 -0.000009771 38 1 0.000020215 -0.000012304 -0.000010212 39 1 -0.000006666 -0.000002192 0.000021351 40 1 -0.000046004 -0.000011339 -0.000026058 41 1 -0.000009263 -0.000016950 -0.000010677 42 1 0.000019688 0.000010632 -0.000024146 43 1 -0.000020494 0.000010224 -0.000032705 44 1 -0.000141925 0.000075041 0.000024401 45 1 -0.000203080 -0.000304569 0.000319559 46 1 0.000085865 -0.000028764 0.000035767 47 1 0.000073178 -0.000048476 -0.000030825 48 1 -0.000148119 -0.000213501 0.000106020 ------------------------------------------------------------------- Cartesian Forces: Max 0.001052913 RMS 0.000219088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001559501 RMS 0.000298097 Search for a local minimum. Step number 3 out of a maximum of 288 All quantities printed in internal 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= -2.54D-05 DEPred=-1.80D-04 R= 1.41D-01 Trust test= 1.41D-01 RLast= 1.51D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00256 0.00301 0.00371 0.00580 0.00819 Eigenvalues --- 0.01058 0.01112 0.01322 0.01386 0.01555 Eigenvalues --- 0.01626 0.01626 0.01703 0.01811 0.01941 Eigenvalues --- 0.02096 0.02123 0.02128 0.02177 0.02183 Eigenvalues --- 0.02212 0.02213 0.02214 0.02220 0.02227 Eigenvalues --- 0.02238 0.02243 0.02247 0.02264 0.02273 Eigenvalues --- 0.02283 0.02297 0.02302 0.02378 0.02458 Eigenvalues --- 0.02484 0.02555 0.02612 0.04248 0.04517 Eigenvalues --- 0.04902 0.05053 0.05501 0.05540 0.05632 Eigenvalues --- 0.05750 0.06183 0.07242 0.09422 0.12754 Eigenvalues --- 0.15236 0.15996 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16090 0.16505 Eigenvalues --- 0.17290 0.17487 0.20094 0.22000 0.22378 Eigenvalues --- 0.22549 0.22973 0.23140 0.23480 0.23737 Eigenvalues --- 0.23923 0.24043 0.24478 0.24644 0.24958 Eigenvalues --- 0.24992 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25485 0.25975 0.27006 0.28851 0.29613 Eigenvalues --- 0.30683 0.30968 0.32778 0.34135 0.34550 Eigenvalues --- 0.34659 0.34712 0.34744 0.34832 0.35019 Eigenvalues --- 0.35474 0.35522 0.35533 0.35548 0.35584 Eigenvalues --- 0.35617 0.35691 0.35829 0.35929 0.35985 Eigenvalues --- 0.36110 0.40264 0.40665 0.42193 0.42780 Eigenvalues --- 0.43171 0.43778 0.45300 0.46058 0.46065 Eigenvalues --- 0.46961 0.47087 0.47184 0.47347 0.47624 Eigenvalues --- 0.48242 0.48388 0.48602 0.50195 0.51923 Eigenvalues --- 0.52633 0.53162 0.54164 0.56911 0.59070 Eigenvalues --- 0.62511 0.64934 1.29982 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.54911485D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.30628 0.61908 0.07464 Iteration 1 RMS(Cart)= 0.05457390 RMS(Int)= 0.00029614 Iteration 2 RMS(Cart)= 0.00087988 RMS(Int)= 0.00000394 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28320 0.00012 0.00051 -0.00083 -0.00033 3.28288 R2 3.25290 -0.00017 -0.00070 0.00122 0.00051 3.25341 R3 2.56818 -0.00002 -0.00010 0.00016 0.00006 2.56824 R4 2.53451 -0.00008 0.00012 -0.00025 -0.00013 2.53438 R5 2.65036 0.00025 0.00042 -0.00056 -0.00014 2.65022 R6 1.84004 0.00005 -0.00007 0.00014 0.00007 1.84011 R7 2.55418 -0.00011 0.00010 -0.00022 -0.00012 2.55406 R8 2.54517 0.00027 -0.00016 0.00036 0.00019 2.54536 R9 2.72580 0.00060 -0.00047 0.00084 0.00037 2.72617 R10 2.48953 -0.00001 -0.00026 0.00046 0.00020 2.48973 R11 2.56853 -0.00015 -0.00016 0.00030 0.00014 2.56868 R12 2.48560 -0.00006 -0.00024 0.00042 0.00017 2.48578 R13 2.45388 0.00038 -0.00030 0.00059 0.00029 2.45417 R14 2.60899 0.00012 -0.00016 0.00024 0.00008 2.60907 R15 2.18563 0.00005 0.00003 -0.00006 -0.00002 2.18560 R16 2.04182 -0.00001 0.00003 -0.00006 -0.00003 2.04179 R17 2.04216 -0.00005 0.00015 -0.00027 -0.00012 2.04203 R18 2.92796 0.00062 -0.00148 0.00247 0.00100 2.92896 R19 2.06050 0.00015 0.00017 -0.00021 -0.00004 2.06047 R20 2.05854 0.00042 0.00062 -0.00077 -0.00015 2.05839 R21 2.95001 0.00050 -0.00160 0.00261 0.00101 2.95102 R22 2.87667 0.00077 0.00058 -0.00077 -0.00019 2.87648 R23 2.89676 0.00054 0.00011 -0.00003 0.00008 2.89684 R24 2.84296 0.00057 -0.00084 0.00148 0.00064 2.84360 R25 2.06379 -0.00014 0.00050 -0.00097 -0.00047 2.06332 R26 2.06137 0.00009 0.00014 -0.00017 -0.00003 2.06135 R27 2.06404 -0.00004 0.00001 -0.00004 -0.00004 2.06401 R28 2.06270 -0.00016 -0.00013 0.00013 -0.00000 2.06270 R29 2.57706 -0.00013 0.00017 -0.00031 -0.00014 2.57692 R30 2.03933 -0.00001 -0.00004 0.00007 0.00003 2.03937 R31 2.78225 0.00014 0.00025 -0.00051 -0.00026 2.78199 R32 2.71103 0.00008 0.00011 -0.00018 -0.00007 2.71095 R33 2.64190 0.00000 0.00001 -0.00003 -0.00001 2.64189 R34 2.64071 0.00004 -0.00018 0.00034 0.00016 2.64087 R35 2.61436 0.00006 -0.00002 0.00005 0.00003 2.61440 R36 2.04905 -0.00000 0.00002 -0.00004 -0.00002 2.04903 R37 2.64096 -0.00004 0.00002 -0.00004 -0.00002 2.64094 R38 2.04824 -0.00001 -0.00000 0.00000 -0.00000 2.04824 R39 2.63936 -0.00000 0.00002 -0.00003 -0.00001 2.63936 R40 2.61607 0.00008 0.00003 -0.00002 0.00000 2.61608 R41 2.04827 -0.00001 0.00001 -0.00002 -0.00001 2.04826 R42 2.04660 0.00002 0.00006 -0.00006 -0.00000 2.04660 R43 2.62934 0.00004 0.00042 -0.00078 -0.00035 2.62899 R44 2.63021 0.00018 -0.00028 0.00046 0.00018 2.63039 R45 2.61553 0.00014 0.00003 -0.00001 0.00003 2.61556 R46 2.04314 -0.00000 0.00003 -0.00008 -0.00005 2.04309 R47 2.61493 -0.00007 0.00002 -0.00005 -0.00003 2.61490 R48 2.62523 -0.00004 -0.00001 0.00002 0.00001 2.62524 R49 2.04646 0.00003 0.00007 -0.00012 -0.00005 2.04641 R50 2.61089 0.00012 0.00001 0.00001 0.00002 2.61091 R51 2.04707 0.00003 0.00005 -0.00010 -0.00004 2.04702 A1 1.55964 0.00029 -0.00070 0.00131 0.00062 1.56026 A2 1.87050 0.00111 0.00329 -0.00386 -0.00057 1.86993 A3 1.91209 -0.00023 0.00030 -0.00052 -0.00021 1.91188 A4 2.10380 -0.00006 -0.00050 0.00083 0.00033 2.10413 A5 2.26503 0.00029 0.00043 -0.00094 -0.00051 2.26453 A6 1.78696 0.00013 -0.00034 0.00057 0.00023 1.78719 A7 1.78782 -0.00007 0.00015 -0.00028 -0.00013 1.78769 A8 1.96279 0.00010 -0.00114 0.00202 0.00088 1.96367 A9 2.00990 0.00005 0.00015 -0.00025 -0.00009 2.00981 A10 2.12353 -0.00001 -0.00018 0.00032 0.00014 2.12367 A11 2.14973 -0.00005 0.00004 -0.00009 -0.00005 2.14968 A12 1.92799 0.00012 -0.00029 0.00049 0.00020 1.92819 A13 2.14296 -0.00002 0.00078 -0.00150 -0.00071 2.14224 A14 2.21222 -0.00010 -0.00048 0.00099 0.00051 2.21273 A15 1.94889 0.00156 -0.00018 0.00077 0.00059 1.94948 A16 1.91000 -0.00037 -0.00099 0.00204 0.00106 1.91105 A17 1.85646 -0.00044 0.00149 -0.00239 -0.00090 1.85556 A18 1.92461 -0.00039 -0.00096 0.00153 0.00058 1.92518 A19 1.91978 -0.00056 0.00084 -0.00214 -0.00131 1.91848 A20 1.90248 0.00019 -0.00014 0.00006 -0.00007 1.90241 A21 1.91739 0.00084 0.00131 -0.00132 -0.00000 1.91738 A22 1.92792 -0.00012 -0.00164 0.00247 0.00084 1.92876 A23 1.86570 -0.00063 0.00214 -0.00400 -0.00186 1.86385 A24 1.92104 -0.00118 -0.00390 0.00490 0.00099 1.92204 A25 1.90512 0.00005 0.00007 -0.00038 -0.00031 1.90481 A26 1.92583 0.00107 0.00223 -0.00199 0.00025 1.92607 A27 1.93701 0.00014 0.00096 -0.00106 -0.00010 1.93691 A28 1.92860 -0.00019 -0.00500 0.00752 0.00252 1.93112 A29 1.88533 0.00011 0.00244 -0.00365 -0.00120 1.88413 A30 1.90983 0.00039 -0.00014 0.00122 0.00109 1.91092 A31 1.90790 0.00006 0.00128 -0.00119 0.00009 1.90799 A32 1.89445 -0.00052 0.00051 -0.00303 -0.00252 1.89193 A33 1.91353 -0.00009 0.00091 -0.00205 -0.00114 1.91239 A34 1.93153 0.00006 -0.00074 0.00134 0.00059 1.93212 A35 1.92952 0.00025 0.00085 -0.00117 -0.00032 1.92920 A36 1.90167 -0.00003 -0.00071 0.00125 0.00054 1.90221 A37 1.89368 -0.00003 0.00024 -0.00029 -0.00005 1.89363 A38 1.89323 -0.00016 -0.00056 0.00096 0.00039 1.89362 A39 1.98382 -0.00039 0.00107 -0.00201 -0.00091 1.98291 A40 2.13851 -0.00082 -0.00047 0.00034 -0.00010 2.13841 A41 2.16063 0.00122 -0.00048 0.00144 0.00100 2.16163 A42 1.92859 -0.00010 0.00029 -0.00065 -0.00034 1.92825 A43 2.11558 0.00001 -0.00079 0.00152 0.00073 2.11631 A44 2.23872 0.00009 0.00056 -0.00095 -0.00039 2.23833 A45 1.98983 0.00010 0.00046 -0.00071 -0.00024 1.98958 A46 2.08312 -0.00018 -0.00001 -0.00036 -0.00037 2.08275 A47 2.21019 0.00008 -0.00047 0.00109 0.00062 2.21080 A48 2.11527 0.00009 0.00014 -0.00010 0.00004 2.11532 A49 2.09151 -0.00003 -0.00006 -0.00010 -0.00016 2.09136 A50 2.07640 -0.00005 -0.00008 0.00019 0.00011 2.07651 A51 2.10771 0.00003 0.00005 -0.00011 -0.00006 2.10765 A52 2.09616 -0.00002 -0.00000 0.00001 0.00001 2.09617 A53 2.07913 -0.00001 -0.00005 0.00009 0.00005 2.07917 A54 2.09132 0.00003 0.00009 -0.00017 -0.00008 2.09124 A55 2.10209 0.00001 -0.00002 0.00005 0.00003 2.10212 A56 2.08973 -0.00004 -0.00007 0.00012 0.00005 2.08978 A57 2.09391 0.00001 0.00012 -0.00023 -0.00011 2.09379 A58 2.09730 0.00003 0.00010 -0.00018 -0.00008 2.09722 A59 2.09197 -0.00005 -0.00023 0.00042 0.00019 2.09216 A60 2.09271 0.00004 0.00014 -0.00024 -0.00010 2.09261 A61 2.08989 -0.00004 -0.00013 0.00023 0.00010 2.08999 A62 2.10059 -0.00000 -0.00001 0.00001 0.00000 2.10059 A63 2.10619 -0.00000 0.00003 -0.00009 -0.00006 2.10613 A64 2.08107 -0.00004 -0.00029 0.00046 0.00017 2.08123 A65 2.09592 0.00004 0.00026 -0.00037 -0.00010 2.09582 A66 2.10504 -0.00004 0.00095 -0.00148 -0.00053 2.10451 A67 2.13183 0.00024 -0.00076 0.00111 0.00035 2.13218 A68 2.04588 -0.00020 -0.00016 0.00024 0.00008 2.04596 A69 2.09083 0.00009 0.00005 -0.00010 -0.00004 2.09079 A70 2.08998 -0.00004 -0.00029 0.00062 0.00033 2.09031 A71 2.10231 -0.00005 0.00026 -0.00056 -0.00030 2.10202 A72 2.07167 0.00002 -0.00003 0.00006 0.00003 2.07170 A73 2.07419 -0.00006 0.00009 -0.00019 -0.00011 2.07408 A74 2.13732 0.00004 -0.00006 0.00014 0.00008 2.13740 A75 2.06456 -0.00004 -0.00001 -0.00001 -0.00002 2.06453 A76 2.09262 0.00001 0.00035 -0.00068 -0.00033 2.09229 A77 2.12601 0.00003 -0.00034 0.00069 0.00035 2.12636 A78 2.07790 0.00003 0.00004 -0.00009 -0.00005 2.07785 A79 2.12726 -0.00003 -0.00029 0.00059 0.00029 2.12755 A80 2.07802 0.00001 0.00026 -0.00050 -0.00024 2.07778 A81 2.07980 0.00003 -0.00087 0.00142 0.00055 2.08035 A82 2.05348 -0.00012 0.00074 -0.00127 -0.00053 2.05295 A83 2.14988 0.00008 0.00014 -0.00018 -0.00004 2.14984 A84 3.13947 0.00001 0.00002 0.00005 0.00006 3.13954 A85 3.14472 -0.00001 -0.00015 0.00008 -0.00007 3.14465 D1 0.00491 -0.00035 -0.00703 0.00650 -0.00052 0.00439 D2 3.12491 -0.00006 0.00359 -0.00459 -0.00101 3.12390 D3 0.00366 0.00027 0.00553 -0.00506 0.00047 0.00414 D4 -3.11389 0.00014 0.00251 -0.00210 0.00041 -3.11348 D5 1.16227 0.00001 0.00654 -0.00633 0.00021 1.16248 D6 -0.96025 0.00102 0.01163 -0.01321 -0.00158 -0.96183 D7 -3.05592 0.00017 0.00857 -0.00979 -0.00122 -3.05715 D8 0.00494 0.00011 0.00315 -0.00363 -0.00048 0.00446 D9 3.08101 0.00008 0.00698 -0.01279 -0.00581 3.07520 D10 -0.00710 -0.00009 -0.00253 0.00285 0.00033 -0.00677 D11 3.12824 0.00007 -0.00016 -0.00036 -0.00051 3.12773 D12 -3.07525 -0.00003 -0.00678 0.01304 0.00625 -3.06900 D13 0.06009 0.00013 -0.00441 0.00983 0.00541 0.06550 D14 -1.58519 0.00012 -0.00200 0.00389 0.00189 -1.58331 D15 2.56212 -0.00016 0.00000 0.00002 0.00003 2.56214 D16 0.50936 0.00005 -0.00015 0.00021 0.00006 0.50942 D17 1.47604 0.00005 0.00269 -0.00731 -0.00462 1.47141 D18 -0.65984 -0.00023 0.00469 -0.01118 -0.00648 -0.66632 D19 -2.71260 -0.00002 0.00454 -0.01099 -0.00645 -2.71905 D20 -0.00138 -0.00011 -0.00288 0.00338 0.00050 -0.00088 D21 3.13289 -0.00005 -0.00023 -0.00018 -0.00040 3.13249 D22 -0.00270 0.00006 0.00145 -0.00176 -0.00032 -0.00301 D23 -3.13684 -0.00000 -0.00125 0.00185 0.00060 -3.13624 D24 0.00575 0.00002 0.00070 -0.00072 -0.00002 0.00573 D25 -3.12928 -0.00014 -0.00179 0.00266 0.00087 -3.12841 D26 -0.01207 0.00033 0.00649 -0.00608 0.00041 -0.01166 D27 -3.13176 0.00006 -0.00426 0.00519 0.00093 -3.13083 D28 0.01516 -0.00011 -0.00209 0.00207 -0.00003 0.01513 D29 -3.13716 -0.00014 -0.00359 0.00413 0.00054 -3.13662 D30 0.90556 -0.00015 0.01008 -0.02295 -0.01287 0.89269 D31 3.03218 -0.00053 0.00635 -0.01753 -0.01118 3.02101 D32 -1.13491 0.00009 0.00670 -0.01715 -0.01044 -1.14535 D33 3.03304 0.00016 0.00804 -0.01876 -0.01072 3.02232 D34 -1.12353 -0.00021 0.00431 -0.01334 -0.00902 -1.13255 D35 0.99257 0.00040 0.00467 -0.01296 -0.00829 0.98428 D36 -1.15135 -0.00022 0.00780 -0.01907 -0.01127 -1.16263 D37 0.97527 -0.00059 0.00407 -0.01366 -0.00958 0.96569 D38 3.09136 0.00003 0.00443 -0.01328 -0.00885 3.08251 D39 -1.04554 0.00065 0.02742 0.01424 0.04166 -1.00388 D40 1.07642 0.00110 0.02452 0.02018 0.04469 1.12111 D41 -3.13680 0.00043 0.02372 0.01863 0.04235 -3.09445 D42 3.11730 0.00045 0.02941 0.01103 0.04045 -3.12543 D43 -1.04393 0.00091 0.02652 0.01697 0.04349 -1.00044 D44 1.02604 0.00024 0.02572 0.01542 0.04115 1.06718 D45 1.01363 0.00046 0.03042 0.00961 0.04003 1.05367 D46 3.13559 0.00092 0.02753 0.01555 0.04307 -3.10453 D47 -1.07763 0.00025 0.02673 0.01400 0.04073 -1.03690 D48 -0.04147 -0.00004 0.00943 -0.00632 0.00311 -0.03837 D49 3.13281 0.00007 0.00825 -0.00162 0.00663 3.13944 D50 2.03151 0.00063 0.01223 -0.01034 0.00189 2.03340 D51 -1.07739 0.00075 0.01105 -0.00564 0.00541 -1.07198 D52 -2.13849 -0.00013 0.00884 -0.00576 0.00308 -2.13541 D53 1.03579 -0.00001 0.00766 -0.00106 0.00660 1.04239 D54 0.99181 -0.00005 -0.00523 0.00532 0.00009 0.99190 D55 3.08998 -0.00011 -0.00601 0.00640 0.00040 3.09038 D56 -1.09519 -0.00011 -0.00664 0.00771 0.00107 -1.09412 D57 -1.14110 -0.00016 0.00050 -0.00426 -0.00376 -1.14486 D58 0.95707 -0.00022 -0.00027 -0.00317 -0.00345 0.95362 D59 3.05509 -0.00022 -0.00091 -0.00187 -0.00278 3.05231 D60 3.06956 0.00021 -0.00081 -0.00059 -0.00139 3.06817 D61 -1.11545 0.00015 -0.00158 0.00049 -0.00108 -1.11654 D62 0.98256 0.00015 -0.00221 0.00180 -0.00041 0.98215 D63 2.38487 -0.00014 0.00513 -0.00415 0.00098 2.38585 D64 -0.78052 0.00016 0.01682 -0.01642 0.00041 -0.78011 D65 -1.76037 0.00017 0.00299 0.00026 0.00325 -1.75713 D66 1.35742 0.00047 0.01468 -0.01200 0.00268 1.36010 D67 0.32047 0.00015 0.00477 -0.00226 0.00250 0.32297 D68 -2.84492 0.00045 0.01646 -0.01453 0.00193 -2.84299 D69 -0.01115 -0.00016 -0.00323 0.00288 -0.00035 -0.01150 D70 -3.14108 -0.00012 -0.00162 0.00065 -0.00096 3.14114 D71 3.10426 -0.00001 0.00004 -0.00030 -0.00026 3.10399 D72 -0.02568 0.00003 0.00165 -0.00253 -0.00088 -0.02655 D73 2.84503 0.00005 -0.00022 0.00154 0.00133 2.84636 D74 -0.29673 0.00003 -0.00064 0.00229 0.00165 -0.29508 D75 -0.30878 0.00001 -0.00191 0.00388 0.00197 -0.30681 D76 2.83265 -0.00001 -0.00233 0.00462 0.00229 2.83494 D77 3.12789 -0.00000 -0.00065 0.00123 0.00057 3.12846 D78 -0.03505 0.00000 -0.00052 0.00103 0.00051 -0.03454 D79 -0.01354 0.00002 -0.00023 0.00049 0.00026 -0.01328 D80 3.10671 0.00002 -0.00009 0.00029 0.00019 3.10690 D81 -3.13121 0.00001 0.00070 -0.00129 -0.00059 -3.13180 D82 0.00578 -0.00001 0.00077 -0.00143 -0.00067 0.00512 D83 0.01022 -0.00001 0.00029 -0.00057 -0.00028 0.00994 D84 -3.13597 -0.00003 0.00035 -0.00071 -0.00036 -3.13633 D85 0.00709 -0.00001 0.00005 -0.00012 -0.00007 0.00702 D86 3.13846 -0.00000 0.00003 -0.00004 -0.00002 3.13845 D87 -3.11336 -0.00002 -0.00009 0.00008 -0.00001 -3.11337 D88 0.01802 -0.00001 -0.00011 0.00015 0.00005 0.01806 D89 3.14110 0.00000 -0.00008 0.00015 0.00007 3.14117 D90 0.00281 -0.00000 0.00009 -0.00018 -0.00009 0.00272 D91 0.00966 -0.00000 -0.00006 0.00007 0.00001 0.00967 D92 -3.12864 -0.00001 0.00011 -0.00025 -0.00015 -3.12879 D93 3.13882 -0.00000 0.00013 -0.00022 -0.00009 3.13873 D94 -0.00119 0.00000 0.00011 -0.00019 -0.00007 -0.00126 D95 -0.00607 0.00001 -0.00003 0.00010 0.00007 -0.00601 D96 3.13710 0.00001 -0.00005 0.00014 0.00009 3.13719 D97 -0.00052 0.00000 -0.00016 0.00027 0.00012 -0.00040 D98 -3.13748 0.00001 -0.00022 0.00041 0.00020 -3.13728 D99 3.13948 -0.00000 -0.00014 0.00024 0.00010 3.13958 D100 0.00252 0.00001 -0.00020 0.00038 0.00018 0.00270 D101 -3.11131 0.00002 -0.00302 0.00639 0.00337 -3.10794 D102 0.01844 0.00007 -0.00101 0.00332 0.00232 0.02076 D103 -0.00084 -0.00008 -0.00191 0.00194 0.00003 -0.00082 D104 3.12891 -0.00003 0.00010 -0.00113 -0.00103 3.12788 D105 -0.02363 0.00009 0.00173 -0.00279 -0.00106 -0.02468 D106 3.10956 -0.00005 0.00324 -0.00705 -0.00382 3.10574 D107 -3.13358 0.00020 0.00057 0.00179 0.00236 -3.13122 D108 -0.00040 0.00006 0.00208 -0.00247 -0.00040 -0.00079 D109 3.14158 0.00005 0.00080 -0.00081 -0.00001 3.14157 D110 0.00162 0.00005 0.00053 -0.00022 0.00031 0.00193 D111 0.01192 -0.00000 -0.00123 0.00227 0.00104 0.01296 D112 -3.12804 -0.00000 -0.00150 0.00287 0.00137 -3.12668 D113 -3.14106 0.00002 0.00056 -0.00051 0.00005 -3.14101 D114 -0.00126 -0.00002 -0.00002 -0.00013 -0.00015 -0.00141 D115 -0.00110 0.00002 0.00083 -0.00111 -0.00028 -0.00138 D116 3.13870 -0.00002 0.00026 -0.00073 -0.00047 3.13823 D117 -0.00015 -0.00004 -0.00071 0.00062 -0.00009 -0.00024 D118 3.14111 -0.00006 -0.00057 0.00009 -0.00048 3.14063 D119 -3.13992 -0.00000 -0.00013 0.00024 0.00012 -3.13980 D120 0.00135 -0.00002 0.00001 -0.00029 -0.00028 0.00107 D121 3.13420 -0.00013 0.00071 -0.00300 -0.00228 3.13192 D122 0.00090 0.00001 -0.00076 0.00119 0.00043 0.00133 D123 -0.00707 -0.00012 0.00058 -0.00248 -0.00190 -0.00897 D124 -3.14037 0.00002 -0.00090 0.00171 0.00081 -3.13956 Item Value Threshold Converged? Maximum Force 0.001560 0.000002 NO RMS Force 0.000298 0.000001 NO Maximum Displacement 0.206060 0.000006 NO RMS Displacement 0.054672 0.000004 NO Predicted change in Energy=-1.295267D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.000236 7.877229 6.625378 2 9 0 -2.046237 10.782716 2.873803 3 9 0 2.339282 9.560883 -0.059861 4 8 0 1.083794 8.393774 4.408746 5 7 0 1.142204 11.112240 5.099221 6 7 0 2.139534 10.804369 5.957841 7 7 0 2.795080 12.425388 4.526604 8 7 0 -0.504727 7.364781 6.477913 9 7 0 3.768015 4.374526 12.037046 10 6 0 3.103624 11.616385 5.574444 11 6 0 1.556716 12.075512 4.253908 12 6 0 -0.099181 10.377692 5.123263 13 6 0 -0.063963 9.161374 4.163240 14 6 0 -1.350638 8.295456 4.345679 15 6 0 -1.325356 7.073313 3.420670 16 6 0 -1.486442 7.841358 5.773853 17 6 0 -2.218370 7.209875 8.006444 18 6 0 -0.893504 7.008637 7.753935 19 6 0 2.984414 4.824535 11.315160 20 6 0 0.104733 6.455874 8.684122 21 6 0 -0.136238 6.407959 10.060391 22 6 0 0.801891 5.872400 10.924742 23 6 0 2.009203 5.380076 10.421659 24 6 0 2.264624 5.433828 9.049577 25 6 0 1.318263 5.967964 8.191919 26 6 0 0.039370 9.660523 2.728958 27 6 0 1.157037 9.364365 1.955298 28 6 0 1.252275 9.859991 0.666499 29 6 0 0.269601 10.653561 0.101387 30 6 0 -0.851167 10.956903 0.864141 31 6 0 -0.942945 10.458496 2.149474 32 1 0 4.062803 11.632883 6.071551 33 1 0 0.929830 12.473643 3.468927 34 1 0 0.986360 8.008065 5.297516 35 1 0 -2.213008 8.917835 4.098446 36 1 0 -2.768647 6.984203 8.906949 37 1 0 -1.057836 6.810794 10.465467 38 1 0 0.610960 5.840479 11.991199 39 1 0 3.203373 5.055156 8.662050 40 1 0 1.511547 6.007460 7.127027 41 1 0 1.951042 8.758399 2.369135 42 1 0 0.388733 11.021454 -0.910129 43 1 0 -1.654927 11.573483 0.480469 44 1 0 -0.921299 11.043801 4.860036 45 1 0 -0.233340 10.037021 6.149140 46 1 0 -0.425461 6.487715 3.613405 47 1 0 -2.201870 6.443682 3.588725 48 1 0 -1.318276 7.384952 2.374592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.840070 0.000000 3 F 8.719952 5.415906 0.000000 4 O 4.675423 4.226131 4.786109 0.000000 5 N 5.473048 3.902207 5.518680 2.805392 0.000000 6 N 5.952394 5.199273 6.148081 3.053727 1.351548 7 N 7.660045 5.372939 5.426675 4.381358 2.187292 8 N 2.551845 5.200783 7.460144 2.804226 4.319332 9 N 9.346887 12.602993 13.239137 9.030524 10.021232 10 C 7.234837 5.874482 6.046049 3.977912 2.080185 11 C 6.634400 4.069064 5.054144 3.715214 1.346947 12 C 4.113974 3.002522 5.786022 2.417828 1.442628 13 C 4.041392 2.867195 4.875425 1.402437 2.477252 14 C 2.844840 2.972665 5.884352 2.437233 3.836191 15 C 3.704275 3.818167 5.633086 2.919574 5.021883 16 C 1.737225 4.168362 7.185064 2.962229 4.250127 17 C 1.721632 6.256103 9.558488 5.024872 5.913870 18 C 2.542914 6.275998 8.832909 4.125362 5.294448 19 C 8.193230 11.491904 12.338569 8.003148 9.031438 20 C 3.987419 7.556986 9.544188 4.795087 5.967379 21 C 4.707499 8.627493 10.885248 6.113348 6.955421 22 C 6.079477 9.850921 11.688883 6.992496 7.842731 23 C 6.763283 10.129424 11.289391 6.789247 7.870053 24 C 6.290127 9.237657 10.001001 5.629650 7.007818 25 C 4.974814 7.923639 9.057782 4.500214 6.004944 26 C 5.253706 2.372773 3.616218 2.348864 2.990296 27 C 6.426830 3.621648 2.344608 2.639474 3.597157 28 C 7.584420 4.074775 1.341137 4.022759 4.607523 29 C 7.807836 3.614703 2.345959 4.931824 5.094130 30 C 6.877117 2.344627 3.603001 4.783087 4.683327 31 C 5.561394 1.359053 4.057078 3.670839 3.670998 32 H 8.018615 6.947571 6.697606 4.704385 3.121922 33 H 6.821702 3.474246 4.787804 4.189546 2.134567 34 H 4.203960 4.771762 5.739610 0.973744 3.114404 35 H 2.843936 2.237262 6.199062 3.352585 4.132119 36 H 2.461035 7.165851 10.636442 6.087859 6.843555 37 H 4.433563 8.624759 11.396751 6.616365 7.220749 38 H 6.780938 10.705760 12.730143 8.014767 8.693276 39 H 7.113149 9.688506 9.854946 5.807717 7.323281 40 H 4.909569 7.317842 8.059982 3.642323 5.505197 41 H 6.588415 4.508968 2.587418 2.246126 3.694341 42 H 8.840538 4.506020 2.580865 5.973126 6.057082 43 H 7.296031 2.550782 4.505132 5.748261 5.419368 44 H 4.179185 2.297558 6.085706 3.353610 2.078445 45 H 3.542205 3.817130 6.737713 2.732046 2.037289 46 H 4.199071 4.649834 5.530013 2.558023 5.104063 47 H 3.451623 4.400290 6.606904 3.907798 5.938002 48 H 4.597880 3.510547 4.902955 3.305366 5.231657 6 7 8 9 10 6 N 0.000000 7 N 2.259620 0.000000 8 N 4.369595 6.348707 0.000000 9 N 8.997308 11.053041 7.622461 0.000000 10 C 1.317510 1.359284 5.649123 9.728883 0.000000 11 C 2.204284 1.315416 5.602386 11.170150 2.085075 12 C 2.427019 3.595248 3.328239 9.939497 3.463509 13 C 3.282594 4.354302 2.963062 9.979719 4.248786 14 C 4.590753 5.854575 2.475509 10.036505 5.690245 15 C 5.688890 6.844397 3.178855 10.366669 6.700307 16 C 4.686256 6.395341 1.298688 8.880081 5.946369 17 C 6.009034 8.027798 2.301515 7.753823 7.324997 18 C 5.180044 7.304965 1.380659 6.856628 6.477543 19 C 8.072986 10.192807 6.482739 1.156572 8.893776 20 C 5.521089 7.756160 2.462704 5.384584 6.730105 21 C 6.429500 8.684749 3.726317 4.825475 7.599219 22 C 7.126269 9.372866 4.869162 3.504103 8.180283 23 C 7.026066 9.219853 5.080554 2.591144 7.974007 24 C 6.198160 8.343894 4.243977 3.508173 7.141742 25 C 5.390399 7.570591 2.865695 4.829631 6.476369 26 C 4.018054 4.297667 4.429575 11.335125 4.616475 27 C 4.365692 4.320262 5.216690 11.548046 4.686045 28 C 5.447695 4.884867 6.563967 12.872786 5.531758 29 C 6.149589 5.394438 7.216352 13.932880 6.238034 30 C 5.908751 5.372634 6.673664 13.765839 6.185648 31 C 4.911717 4.846879 5.338398 12.528843 5.426403 32 H 2.097219 2.149895 6.264516 9.399882 1.080468 33 H 3.231803 2.144799 6.100199 12.126980 3.145389 34 H 3.095990 4.835133 2.007609 8.146255 4.192788 35 H 5.095192 6.129207 3.315428 10.928662 6.142257 36 H 6.883397 8.930228 3.342213 7.702978 8.188179 37 H 6.818395 9.035415 4.063670 5.629751 8.020821 38 H 7.961040 10.190760 5.827913 3.481109 8.986057 39 H 6.441890 8.461024 4.884140 3.488937 7.252102 40 H 4.977118 7.042688 2.515756 5.645034 6.033678 41 H 4.135255 4.337497 4.985482 10.769783 4.446407 42 H 7.090941 6.108977 8.291724 14.940901 7.055088 43 H 6.707539 6.074497 7.416567 14.655639 6.970956 44 H 3.260552 3.978873 4.040575 10.861784 4.127740 45 H 2.501190 4.184285 2.706033 9.096271 3.736308 46 H 5.541578 6.816287 2.996821 9.644093 6.527126 47 H 6.593640 7.850473 3.475072 10.549647 7.671259 48 H 6.040574 6.852506 4.183242 11.326784 6.906322 11 12 13 14 15 11 C 0.000000 12 C 2.525939 0.000000 13 C 3.335719 1.549939 0.000000 14 C 4.769691 2.550781 1.561612 0.000000 15 C 5.832890 3.914236 2.550004 1.532943 0.000000 16 C 5.431308 2.963233 2.521897 1.504769 2.480587 17 C 7.211603 4.778991 4.818717 3.915692 4.673911 18 C 6.627744 4.347634 4.267964 3.671660 4.355211 19 C 10.221363 8.870496 8.902289 8.911433 9.271143 20 C 7.301737 5.301127 5.271296 4.931962 5.489108 21 C 8.288696 6.335249 6.508679 6.139653 6.778096 22 C 9.140480 7.400455 7.568683 7.334075 7.891671 23 C 9.114534 7.582509 7.600266 7.530305 7.937265 24 C 8.222623 6.741313 6.572154 6.586782 6.874625 25 C 7.270964 5.556212 5.323408 5.228175 5.565549 26 C 3.234189 2.503242 1.522167 2.531663 3.005760 27 C 3.576824 3.555407 2.531216 3.625593 3.682188 28 C 4.227378 4.685851 3.801019 4.770670 4.689905 29 C 4.574062 5.042950 4.340107 5.118578 5.136117 30 C 4.305776 4.363609 3.837664 4.410655 4.673645 31 C 3.645777 3.092230 2.551546 3.109384 3.636157 32 H 3.127333 4.449368 5.174960 6.589568 7.539834 33 H 1.080597 2.861591 3.527154 4.840090 5.852499 34 H 4.237752 2.612259 1.928700 2.539714 3.120952 35 H 4.919950 2.765807 2.163770 1.091861 2.156286 36 H 8.141313 5.740914 5.878620 4.953314 5.673649 37 H 8.551994 6.494684 6.799344 6.304107 7.054761 38 H 9.981771 8.261909 8.529995 8.266121 8.872608 39 H 8.451543 7.194391 6.912004 7.061842 7.214874 40 H 6.714023 5.070349 4.605805 4.600318 4.787603 41 H 3.835505 3.796149 2.727902 3.875840 3.831451 42 H 5.398379 6.087225 5.422536 6.170898 6.105877 43 H 4.980515 5.040417 4.681051 5.077194 5.385622 44 H 2.751795 1.090352 2.182677 2.828833 4.242618 45 H 3.309327 1.089255 2.176980 2.744791 4.173800 46 H 5.963451 4.185457 2.753444 2.158728 1.090818 47 H 6.803451 4.717260 3.505220 2.174084 1.092225 48 H 5.813670 4.242390 2.815713 2.171462 1.091534 16 17 18 19 20 16 C 0.000000 17 C 2.432890 0.000000 18 C 2.228391 1.363645 0.000000 19 C 7.732778 6.611082 5.700076 0.000000 20 C 3.594589 2.534674 1.472166 4.228024 0.000000 21 C 4.717212 3.032662 2.500800 3.717545 1.398027 22 C 5.970337 4.407639 3.770864 2.452316 2.418026 23 C 6.315025 5.201327 4.265521 1.434576 2.793453 24 C 5.531462 4.933529 3.759320 2.454017 2.417284 25 C 4.150063 3.752934 2.483293 3.719963 1.397488 26 C 3.861198 6.241388 5.757877 10.285083 6.762989 27 C 4.887627 7.256140 6.586226 10.562026 7.405656 28 C 6.136817 8.540684 7.935134 11.905886 8.785621 29 C 6.570315 8.974346 8.555687 12.926579 9.555683 30 C 5.849398 8.180584 7.941024 12.709894 9.073318 31 C 4.503435 6.817943 6.581334 11.453186 7.734354 32 H 6.727437 7.922118 6.984201 8.660945 7.020916 33 H 5.710440 7.629382 7.179982 11.148701 8.005784 34 H 2.523775 4.271498 3.250653 7.095007 3.828271 35 H 2.119832 4.264927 4.329980 9.790263 5.697508 36 H 3.492142 1.079186 2.201408 6.600102 2.930034 37 H 4.822552 2.748254 2.723702 4.583338 2.156554 38 H 6.859884 5.075295 4.645687 2.668793 3.401726 39 H 6.172436 5.870939 4.628732 2.672101 3.400598 40 H 3.765926 4.016399 2.679485 4.594465 2.145867 41 H 4.924365 7.180611 6.336338 9.827233 6.970619 42 H 7.635765 10.041433 9.633942 13.949805 10.628961 43 H 6.478971 8.717732 8.620957 13.581690 9.827830 44 H 3.377882 5.126525 4.965680 9.777652 6.060152 45 H 2.555786 3.922076 3.490315 8.013222 4.400573 46 H 2.761443 4.799461 4.199335 8.585478 5.098459 47 H 2.690747 4.483700 4.402269 9.445474 5.593177 48 H 3.433884 5.706012 5.409194 10.247079 6.534394 21 22 23 24 25 21 C 0.000000 22 C 1.383478 0.000000 23 C 2.406236 1.397526 0.000000 24 C 2.781153 2.418300 1.396687 0.000000 25 C 2.408392 2.782821 2.407228 1.384369 0.000000 26 C 8.022463 9.061026 9.021092 7.922558 6.716733 27 C 8.723843 9.631764 9.395744 8.185638 7.103308 28 C 10.103945 11.015230 10.761306 9.533718 8.472554 29 C 10.833817 11.844317 11.719379 10.549684 9.408040 30 C 10.284698 11.393000 11.429298 10.354413 9.126459 31 C 8.924137 10.053957 10.145667 9.118509 7.860603 32 H 7.800168 8.207934 7.889126 7.108472 6.642272 33 H 9.020887 9.959013 9.991206 9.082088 8.048689 34 H 5.148353 6.021691 5.848878 4.726375 3.556647 35 H 6.793911 8.059938 8.386049 7.530019 6.158582 36 H 2.931222 4.249275 5.262644 5.268569 4.271632 37 H 1.084300 2.133096 3.384612 3.865167 3.394883 38 H 2.146709 1.083884 2.151863 3.398987 3.866660 39 H 3.865027 3.399232 2.151241 1.083891 2.146598 40 H 3.388247 3.865811 3.390556 2.142984 1.083012 41 H 8.308834 9.102085 8.732673 7.468561 6.487815 42 H 11.912692 12.913079 12.761679 11.573084 10.452227 43 H 10.989266 12.149944 12.272383 11.246682 9.986399 44 H 7.010780 8.154350 8.461516 7.692473 6.471568 45 H 5.336423 6.420448 6.706009 5.986798 4.810161 46 H 6.453962 7.439130 7.314832 6.156232 4.926815 47 H 6.793421 7.947710 8.096503 7.126730 5.814382 48 H 7.837297 8.938008 8.935710 7.823010 6.542208 26 27 28 29 30 26 C 0.000000 27 C 1.391201 0.000000 28 C 2.400971 1.384094 0.000000 29 C 2.818379 2.426222 1.383746 0.000000 30 C 2.439508 2.785620 2.380493 1.389219 0.000000 31 C 1.391943 2.375868 2.715955 2.388091 1.381634 32 H 5.590272 5.525685 6.344825 7.140750 7.191743 33 H 3.042058 3.465589 3.845615 3.884447 3.501052 34 H 3.197639 3.610970 4.994663 5.874704 5.632669 35 H 2.738666 4.018666 4.967303 5.015234 4.058711 36 H 7.294876 8.330764 9.609526 10.011646 9.173104 37 H 8.317355 9.156930 10.519220 11.132974 10.460325 38 H 10.035365 10.650601 12.033977 12.831598 12.333978 39 H 8.149963 8.230267 9.530061 10.641151 10.586656 40 H 5.903828 6.175862 7.526463 8.514006 8.324851 41 H 2.144246 1.081157 2.144936 3.400230 3.866627 42 H 3.900915 3.398073 2.140200 1.082914 2.165537 43 H 3.403786 3.868134 3.379716 2.166510 1.083238 44 H 2.716217 3.946833 4.869454 4.920901 3.997455 45 H 3.451632 4.469220 5.683110 6.099867 5.399917 46 H 3.326414 3.678143 4.782395 5.492873 5.264344 47 H 4.013780 4.741385 5.669364 5.999398 5.442143 48 H 2.673388 3.197039 3.956151 4.286329 3.906211 31 32 33 34 35 31 C 0.000000 32 H 6.466791 0.000000 33 H 3.051075 4.158851 0.000000 34 H 4.431365 4.816943 4.825797 0.000000 35 H 2.790195 7.116911 4.787222 3.535732 0.000000 36 H 7.814561 8.736042 8.566491 5.308143 5.212424 37 H 9.081557 8.293371 9.217931 5.685061 6.805365 38 H 10.981814 8.972704 10.804150 7.045903 8.929751 39 H 9.423464 7.121503 9.336566 4.995488 8.067462 40 H 7.114231 6.266444 7.451953 2.761404 5.613812 41 H 3.363591 5.141019 4.006926 3.173173 4.511679 42 H 3.384000 7.913058 4.645188 6.926220 6.023296 43 H 2.129717 7.997260 4.052424 6.549240 4.522575 44 H 2.773120 5.162951 2.721454 3.611958 2.601588 45 H 4.083932 4.583628 3.804422 2.515869 3.062189 46 H 4.263565 7.256704 6.139139 2.672252 3.055499 47 H 4.446917 8.505196 6.795758 3.941075 2.526138 48 H 3.104549 7.788994 5.669773 3.774003 2.474257 36 37 38 39 40 36 H 0.000000 37 H 2.320759 0.000000 38 H 4.716189 2.460538 0.000000 39 H 6.280622 4.948988 4.291920 0.000000 40 H 4.737321 4.288620 4.949658 2.474965 0.000000 41 H 8.256285 8.854214 10.143677 7.408314 5.513470 42 H 11.074451 12.215826 13.904537 11.625210 9.539220 43 H 9.659577 11.078805 13.057507 11.533860 9.229513 44 H 6.022502 7.025514 8.959679 8.205613 6.035123 45 H 4.832494 5.451516 7.242477 6.553220 4.498695 46 H 5.810218 6.888761 8.466434 6.380397 4.040814 47 H 5.375584 6.980914 8.881297 7.542100 5.147750 48 H 6.703422 8.115402 9.929072 8.087359 5.700089 41 42 43 44 45 41 H 0.000000 42 H 4.279696 0.000000 43 H 4.949219 2.532793 0.000000 44 H 4.435988 5.917050 4.472067 0.000000 45 H 4.549158 7.154673 6.042802 1.774452 0.000000 46 H 3.514539 6.456010 6.098518 4.749512 4.366284 47 H 4.908360 6.921482 6.022895 4.941375 4.831451 48 H 3.546100 5.189163 4.609212 4.440968 4.738963 46 47 48 46 H 0.000000 47 H 1.777126 0.000000 48 H 1.771104 1.772244 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2347741 0.0733713 0.0654034 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3130.9219648504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3130.8808320803 Hartrees. 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-44707.chk" B after Tr= 0.001951 0.000455 0.002947 Rot= 1.000000 0.000176 0.000031 -0.000178 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RCAM-B3LYP) = -1794.79822476 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000124372 0.000346582 0.000428247 2 9 0.000104535 0.000090593 -0.000018654 3 9 -0.000034499 0.000002571 -0.000000932 4 8 -0.000510787 -0.001079130 0.001476654 5 7 -0.000233860 0.000804433 0.000584882 6 7 0.000196580 -0.000195260 -0.000319511 7 7 -0.000076622 -0.000070211 0.000045305 8 7 0.000881552 0.000620852 -0.000625661 9 7 0.000066372 -0.000034468 0.000059335 10 6 -0.000385201 0.000256111 0.000086425 11 6 0.000565714 -0.000418525 -0.000309189 12 6 0.000190957 -0.000178653 0.000037430 13 6 -0.000557134 0.000047240 -0.000409769 14 6 -0.000005648 0.000034758 0.000358251 15 6 0.000161152 -0.000141506 -0.000073873 16 6 0.000232128 -0.000702337 0.000156724 17 6 -0.000202144 -0.000120039 -0.000225693 18 6 -0.000168370 0.000234226 -0.000466675 19 6 0.000011843 -0.000007717 0.000018783 20 6 0.000119511 -0.000007778 0.000035794 21 6 0.000066011 -0.000051084 -0.000044383 22 6 0.000024044 0.000000420 -0.000032952 23 6 -0.000001539 -0.000005285 0.000040188 24 6 -0.000078673 0.000011700 0.000014879 25 6 0.000036688 -0.000012099 0.000058331 26 6 -0.000263791 0.000163267 -0.000261195 27 6 0.000114870 0.000077088 -0.000229268 28 6 0.000019278 0.000022885 -0.000137292 29 6 -0.000018136 -0.000047910 0.000007520 30 6 0.000087383 -0.000014711 -0.000053757 31 6 0.000050565 0.000184493 -0.000091792 32 1 -0.000008708 0.000019770 0.000008900 33 1 -0.000004768 0.000220800 0.000098114 34 1 0.000207321 0.000139440 -0.000182654 35 1 -0.000041808 0.000017663 0.000119077 36 1 -0.000088824 0.000016571 -0.000081640 37 1 -0.000018377 -0.000021818 -0.000007452 38 1 0.000025220 -0.000014182 -0.000010019 39 1 -0.000001591 -0.000005923 0.000032309 40 1 -0.000069953 0.000012798 0.000055946 41 1 -0.000009554 -0.000019928 -0.000046907 42 1 -0.000010235 0.000031142 -0.000043561 43 1 -0.000018553 0.000023123 -0.000053273 44 1 -0.000073391 0.000043086 0.000004914 45 1 -0.000075001 -0.000045960 0.000162895 46 1 -0.000103759 -0.000166718 -0.000127310 47 1 0.000046764 0.000045768 -0.000037658 48 1 -0.000023193 -0.000106138 0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476654 RMS 0.000262747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001253965 RMS 0.000258992 Search for a local minimum. Step number 4 out of a maximum of 288 All quantities printed in internal units (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= -8.12D-05 DEPred=-1.30D-04 R= 6.27D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 5.0454D-01 3.9528D-01 Trust test= 6.27D-01 RLast= 1.32D-01 DXMaxT set to 3.95D-01 ITU= 1 0 0 0 Eigenvalues --- 0.00247 0.00302 0.00462 0.00672 0.00910 Eigenvalues --- 0.01088 0.01112 0.01280 0.01383 0.01546 Eigenvalues --- 0.01626 0.01626 0.01739 0.01813 0.02002 Eigenvalues --- 0.02121 0.02128 0.02146 0.02177 0.02183 Eigenvalues --- 0.02209 0.02212 0.02213 0.02225 0.02237 Eigenvalues --- 0.02241 0.02243 0.02249 0.02264 0.02273 Eigenvalues --- 0.02282 0.02298 0.02302 0.02380 0.02453 Eigenvalues --- 0.02485 0.02557 0.02621 0.04272 0.04595 Eigenvalues --- 0.04981 0.05210 0.05497 0.05565 0.05655 Eigenvalues --- 0.05795 0.06912 0.07692 0.09436 0.12762 Eigenvalues --- 0.15404 0.15996 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16012 0.16150 0.16502 Eigenvalues --- 0.17356 0.18953 0.20955 0.22001 0.22381 Eigenvalues --- 0.22969 0.23097 0.23429 0.23663 0.23719 Eigenvalues --- 0.23958 0.24181 0.24411 0.24698 0.24954 Eigenvalues --- 0.24991 0.25000 0.25000 0.25000 0.25248 Eigenvalues --- 0.25557 0.26357 0.28112 0.29110 0.30336 Eigenvalues --- 0.30933 0.31782 0.32982 0.34404 0.34548 Eigenvalues --- 0.34667 0.34717 0.34750 0.34884 0.35417 Eigenvalues --- 0.35474 0.35531 0.35535 0.35580 0.35618 Eigenvalues --- 0.35663 0.35822 0.35908 0.35929 0.36110 Eigenvalues --- 0.37898 0.40297 0.40671 0.42183 0.42779 Eigenvalues --- 0.43385 0.43714 0.45813 0.46064 0.46095 Eigenvalues --- 0.47066 0.47099 0.47194 0.47373 0.47577 Eigenvalues --- 0.48239 0.48391 0.48648 0.50594 0.51864 Eigenvalues --- 0.52769 0.53182 0.54169 0.56895 0.59047 Eigenvalues --- 0.62581 0.64963 1.29992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-8.70219297D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.77644 0.10537 -0.07477 0.19296 Iteration 1 RMS(Cart)= 0.02123397 RMS(Int)= 0.00008119 Iteration 2 RMS(Cart)= 0.00015721 RMS(Int)= 0.00000498 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28288 0.00010 0.00031 -0.00023 0.00008 3.28296 R2 3.25341 -0.00034 -0.00061 0.00026 -0.00035 3.25307 R3 2.56824 -0.00007 -0.00003 -0.00001 -0.00004 2.56820 R4 2.53438 -0.00003 0.00006 -0.00011 -0.00005 2.53433 R5 2.65022 0.00049 0.00003 0.00032 0.00035 2.65057 R6 1.84011 -0.00024 0.00000 -0.00014 -0.00013 1.83998 R7 2.55406 -0.00010 0.00007 -0.00015 -0.00008 2.55397 R8 2.54536 0.00018 0.00010 0.00013 0.00022 2.54558 R9 2.72617 0.00036 0.00074 -0.00007 0.00067 2.72685 R10 2.48973 -0.00015 -0.00017 0.00009 -0.00007 2.48967 R11 2.56868 -0.00019 -0.00035 0.00015 -0.00019 2.56849 R12 2.48578 -0.00020 -0.00013 0.00004 -0.00009 2.48569 R13 2.45417 -0.00018 0.00008 -0.00005 0.00004 2.45420 R14 2.60907 -0.00003 0.00021 -0.00014 0.00007 2.60914 R15 2.18560 0.00010 0.00004 -0.00001 0.00003 2.18563 R16 2.04179 -0.00000 0.00003 -0.00003 -0.00001 2.04178 R17 2.04203 0.00001 0.00001 -0.00004 -0.00003 2.04200 R18 2.92896 0.00059 0.00113 0.00029 0.00142 2.93038 R19 2.06047 0.00008 0.00008 0.00002 0.00010 2.06056 R20 2.05839 0.00018 0.00012 0.00006 0.00018 2.05858 R21 2.95102 -0.00062 0.00105 -0.00120 -0.00015 2.95087 R22 2.87648 0.00104 0.00116 0.00035 0.00151 2.87799 R23 2.89684 0.00044 0.00075 0.00004 0.00079 2.89763 R24 2.84360 -0.00071 0.00076 -0.00107 -0.00031 2.84329 R25 2.06332 0.00002 0.00020 -0.00030 -0.00010 2.06322 R26 2.06135 -0.00002 0.00000 -0.00002 -0.00002 2.06133 R27 2.06401 -0.00007 0.00002 -0.00010 -0.00008 2.06393 R28 2.06270 -0.00003 -0.00007 0.00001 -0.00006 2.06264 R29 2.57692 0.00030 -0.00005 0.00019 0.00014 2.57705 R30 2.03937 -0.00003 -0.00005 0.00002 -0.00003 2.03934 R31 2.78199 0.00031 0.00055 -0.00018 0.00038 2.78236 R32 2.71095 0.00012 0.00015 -0.00003 0.00012 2.71108 R33 2.64189 0.00001 0.00001 -0.00001 0.00000 2.64189 R34 2.64087 -0.00005 -0.00008 0.00008 -0.00000 2.64087 R35 2.61440 0.00006 0.00001 0.00005 0.00006 2.61446 R36 2.04903 0.00000 0.00002 -0.00001 0.00000 2.04903 R37 2.64094 -0.00006 -0.00003 -0.00003 -0.00007 2.64088 R38 2.04824 -0.00001 -0.00002 -0.00000 -0.00002 2.04822 R39 2.63936 -0.00001 -0.00003 0.00001 -0.00002 2.63934 R40 2.61608 0.00007 0.00005 0.00002 0.00007 2.61615 R41 2.04826 -0.00001 -0.00001 -0.00001 -0.00002 2.04824 R42 2.04660 -0.00007 -0.00006 -0.00002 -0.00008 2.04652 R43 2.62899 0.00037 0.00033 -0.00008 0.00026 2.62925 R44 2.63039 0.00021 0.00023 0.00007 0.00030 2.63069 R45 2.61556 0.00014 0.00005 0.00008 0.00012 2.61568 R46 2.04309 -0.00001 0.00008 -0.00009 -0.00001 2.04308 R47 2.61490 -0.00009 -0.00008 -0.00003 -0.00011 2.61480 R48 2.62524 -0.00009 -0.00009 -0.00001 -0.00010 2.62515 R49 2.04641 0.00005 0.00008 -0.00002 0.00005 2.04646 R50 2.61091 0.00013 0.00010 0.00004 0.00013 2.61104 R51 2.04702 0.00005 0.00009 -0.00003 0.00006 2.04708 A1 1.56026 -0.00038 0.00012 -0.00042 -0.00030 1.55996 A2 1.86993 0.00026 0.00044 0.00018 0.00063 1.87056 A3 1.91188 -0.00014 -0.00053 0.00011 -0.00040 1.91148 A4 2.10413 -0.00019 -0.00037 0.00004 -0.00029 2.10384 A5 2.26453 0.00032 0.00125 -0.00070 0.00060 2.26512 A6 1.78719 0.00002 0.00025 -0.00006 0.00017 1.78736 A7 1.78769 -0.00004 -0.00014 -0.00005 -0.00020 1.78749 A8 1.96367 -0.00065 -0.00017 -0.00048 -0.00065 1.96302 A9 2.00981 0.00011 0.00007 0.00004 0.00011 2.00991 A10 2.12367 -0.00005 -0.00004 0.00004 -0.00000 2.12367 A11 2.14968 -0.00006 -0.00003 -0.00006 -0.00010 2.14958 A12 1.92819 0.00005 0.00036 -0.00006 0.00029 1.92848 A13 2.14224 0.00008 0.00061 -0.00052 0.00010 2.14234 A14 2.21273 -0.00013 -0.00096 0.00058 -0.00037 2.21236 A15 1.94948 0.00103 0.00364 -0.00051 0.00313 1.95261 A16 1.91105 -0.00031 -0.00072 0.00056 -0.00016 1.91089 A17 1.85556 -0.00030 -0.00132 0.00035 -0.00096 1.85460 A18 1.92518 -0.00031 -0.00050 0.00002 -0.00048 1.92471 A19 1.91848 -0.00022 -0.00048 -0.00045 -0.00093 1.91755 A20 1.90241 0.00011 -0.00075 0.00005 -0.00070 1.90171 A21 1.91738 0.00020 0.00061 -0.00066 -0.00004 1.91734 A22 1.92876 -0.00088 -0.00084 -0.00245 -0.00329 1.92546 A23 1.86385 0.00051 -0.00011 0.00170 0.00160 1.86544 A24 1.92204 -0.00001 -0.00094 0.00002 -0.00092 1.92112 A25 1.90481 -0.00026 0.00138 -0.00041 0.00096 1.90577 A26 1.92607 0.00046 -0.00004 0.00185 0.00181 1.92788 A27 1.93691 0.00058 0.00133 -0.00062 0.00070 1.93762 A28 1.93112 -0.00125 0.00119 -0.00373 -0.00253 1.92859 A29 1.88413 0.00028 -0.00053 0.00149 0.00095 1.88508 A30 1.91092 0.00026 -0.00039 0.00030 -0.00009 1.91083 A31 1.90799 -0.00031 -0.00100 0.00147 0.00047 1.90846 A32 1.89193 0.00045 -0.00067 0.00121 0.00054 1.89247 A33 1.91239 0.00032 0.00125 -0.00052 0.00073 1.91312 A34 1.93212 -0.00008 -0.00031 0.00016 -0.00015 1.93197 A35 1.92920 0.00010 0.00058 -0.00028 0.00030 1.92950 A36 1.90221 -0.00013 -0.00069 0.00038 -0.00031 1.90190 A37 1.89363 -0.00015 -0.00010 -0.00007 -0.00017 1.89346 A38 1.89362 -0.00007 -0.00077 0.00034 -0.00042 1.89320 A39 1.98291 0.00070 -0.00012 0.00072 0.00059 1.98350 A40 2.13841 0.00047 -0.00099 0.00132 0.00033 2.13874 A41 2.16163 -0.00117 0.00107 -0.00190 -0.00083 2.16080 A42 1.92825 0.00016 0.00006 0.00010 0.00015 1.92840 A43 2.11631 -0.00019 -0.00060 0.00032 -0.00027 2.11604 A44 2.23833 0.00004 0.00053 -0.00036 0.00017 2.23850 A45 1.98958 0.00018 0.00011 0.00010 0.00021 1.98979 A46 2.08275 0.00006 0.00058 -0.00049 0.00009 2.08284 A47 2.21080 -0.00023 -0.00069 0.00039 -0.00030 2.21050 A48 2.11532 -0.00001 -0.00014 0.00011 -0.00003 2.11529 A49 2.09136 0.00015 0.00043 -0.00016 0.00027 2.09163 A50 2.07651 -0.00014 -0.00029 0.00005 -0.00024 2.07627 A51 2.10765 0.00009 0.00017 -0.00001 0.00016 2.10781 A52 2.09617 -0.00005 -0.00010 -0.00000 -0.00010 2.09607 A53 2.07917 -0.00004 -0.00007 0.00002 -0.00005 2.07912 A54 2.09124 0.00004 0.00012 -0.00006 0.00006 2.09130 A55 2.10212 0.00001 0.00001 0.00004 0.00005 2.10217 A56 2.08978 -0.00005 -0.00013 0.00002 -0.00011 2.08967 A57 2.09379 0.00005 0.00015 -0.00007 0.00008 2.09387 A58 2.09722 0.00006 0.00014 -0.00004 0.00010 2.09732 A59 2.09216 -0.00011 -0.00029 0.00011 -0.00018 2.09199 A60 2.09261 0.00007 0.00016 -0.00005 0.00011 2.09272 A61 2.08999 -0.00007 -0.00018 0.00004 -0.00014 2.08985 A62 2.10059 -0.00000 0.00002 0.00001 0.00002 2.10062 A63 2.10613 0.00006 0.00013 -0.00004 0.00009 2.10622 A64 2.08123 -0.00009 -0.00013 -0.00003 -0.00016 2.08107 A65 2.09582 0.00003 -0.00000 0.00006 0.00006 2.09588 A66 2.10451 0.00017 -0.00029 0.00023 -0.00005 2.10446 A67 2.13218 0.00019 0.00082 -0.00023 0.00060 2.13278 A68 2.04596 -0.00036 -0.00046 -0.00012 -0.00058 2.04538 A69 2.09079 0.00015 0.00031 0.00003 0.00034 2.09113 A70 2.09031 -0.00004 -0.00055 0.00045 -0.00009 2.09022 A71 2.10202 -0.00011 0.00024 -0.00048 -0.00024 2.10178 A72 2.07170 0.00000 0.00003 0.00001 0.00004 2.07174 A73 2.07408 -0.00003 0.00002 -0.00009 -0.00007 2.07402 A74 2.13740 0.00003 -0.00005 0.00008 0.00003 2.13743 A75 2.06453 -0.00004 -0.00008 -0.00007 -0.00015 2.06439 A76 2.09229 0.00004 0.00036 -0.00027 0.00009 2.09237 A77 2.12636 -0.00000 -0.00028 0.00034 0.00006 2.12642 A78 2.07785 0.00009 0.00016 -0.00002 0.00014 2.07799 A79 2.12755 -0.00009 -0.00043 0.00027 -0.00016 2.12739 A80 2.07778 -0.00001 0.00027 -0.00025 0.00002 2.07781 A81 2.08035 -0.00003 -0.00002 0.00014 0.00013 2.08048 A82 2.05295 -0.00010 -0.00009 -0.00027 -0.00036 2.05259 A83 2.14984 0.00013 0.00011 0.00010 0.00021 2.15005 A84 3.13954 0.00000 0.00001 0.00007 0.00008 3.13962 A85 3.14465 -0.00001 0.00000 -0.00015 -0.00015 3.14450 D1 0.00439 -0.00026 -0.00028 -0.00573 -0.00600 -0.00162 D2 3.12390 -0.00009 -0.00228 0.00105 -0.00122 3.12268 D3 0.00414 0.00020 -0.00002 0.00469 0.00468 0.00881 D4 -3.11348 0.00009 0.00035 0.00217 0.00252 -3.11096 D5 1.16248 -0.00026 0.00134 -0.00395 -0.00261 1.15987 D6 -0.96183 0.00020 0.00266 -0.00193 0.00072 -0.96110 D7 -3.05715 -0.00017 0.00325 -0.00382 -0.00057 -3.05771 D8 0.00446 0.00021 -0.00053 0.00351 0.00297 0.00743 D9 3.07520 0.00018 0.00558 -0.00381 0.00179 3.07699 D10 -0.00677 -0.00018 0.00056 -0.00311 -0.00256 -0.00933 D11 3.12773 0.00006 0.00281 -0.00159 0.00121 3.12894 D12 -3.06900 -0.00011 -0.00623 0.00504 -0.00118 -3.07018 D13 0.06550 0.00012 -0.00398 0.00657 0.00259 0.06809 D14 -1.58331 -0.00001 -0.00097 0.00094 -0.00003 -1.58333 D15 2.56214 -0.00009 -0.00228 0.00086 -0.00142 2.56072 D16 0.50942 0.00011 -0.00031 0.00032 0.00001 0.50943 D17 1.47141 -0.00007 0.00647 -0.00800 -0.00153 1.46988 D18 -0.66632 -0.00015 0.00515 -0.00807 -0.00293 -0.66925 D19 -2.71905 0.00005 0.00712 -0.00861 -0.00149 -2.72054 D20 -0.00088 -0.00018 0.00035 -0.00291 -0.00255 -0.00343 D21 3.13249 -0.00007 0.00023 -0.00132 -0.00108 3.13140 D22 -0.00301 0.00008 -0.00003 0.00114 0.00110 -0.00191 D23 -3.13624 -0.00003 0.00009 -0.00048 -0.00039 -3.13664 D24 0.00573 0.00006 -0.00031 0.00122 0.00091 0.00665 D25 -3.12841 -0.00019 -0.00267 -0.00037 -0.00305 -3.13146 D26 -0.01166 0.00024 0.00049 0.00511 0.00560 -0.00606 D27 -3.13083 0.00005 0.00255 -0.00182 0.00073 -3.13010 D28 0.01513 -0.00009 -0.00051 -0.00138 -0.00189 0.01324 D29 -3.13662 -0.00011 -0.00131 -0.00138 -0.00269 -3.13931 D30 0.89269 0.00052 -0.00513 -0.00175 -0.00688 0.88581 D31 3.02101 -0.00046 -0.00639 -0.00523 -0.01162 3.00938 D32 -1.14535 -0.00007 -0.00616 -0.00318 -0.00934 -1.15470 D33 3.02232 0.00060 -0.00390 -0.00137 -0.00527 3.01705 D34 -1.13255 -0.00038 -0.00516 -0.00485 -0.01001 -1.14256 D35 0.98428 0.00002 -0.00493 -0.00280 -0.00773 0.97654 D36 -1.16263 0.00040 -0.00545 -0.00158 -0.00703 -1.16966 D37 0.96569 -0.00058 -0.00671 -0.00506 -0.01177 0.95391 D38 3.08251 -0.00018 -0.00648 -0.00302 -0.00949 3.07302 D39 -1.00388 -0.00035 -0.00993 -0.00234 -0.01226 -1.01614 D40 1.12111 -0.00048 -0.00870 -0.00493 -0.01363 1.10747 D41 -3.09445 -0.00049 -0.00916 -0.00470 -0.01386 -3.10830 D42 -3.12543 -0.00001 -0.00953 0.00009 -0.00944 -3.13487 D43 -1.00044 -0.00014 -0.00830 -0.00251 -0.01081 -1.01125 D44 1.06718 -0.00015 -0.00875 -0.00228 -0.01103 1.05615 D45 1.05367 0.00002 -0.01061 -0.00060 -0.01121 1.04246 D46 -3.10453 -0.00011 -0.00938 -0.00320 -0.01258 -3.11711 D47 -1.03690 -0.00012 -0.00983 -0.00297 -0.01280 -1.04970 D48 -0.03837 -0.00014 0.00169 0.01238 0.01407 -0.02429 D49 3.13944 -0.00011 -0.00128 0.01643 0.01515 -3.12859 D50 2.03340 0.00025 0.00310 0.01234 0.01543 2.04884 D51 -1.07198 0.00027 0.00013 0.01638 0.01652 -1.05546 D52 -2.13541 0.00036 0.00280 0.01327 0.01606 -2.11935 D53 1.04239 0.00038 -0.00017 0.01731 0.01714 1.05953 D54 0.99190 -0.00047 0.00109 -0.00190 -0.00081 0.99108 D55 3.09038 -0.00047 0.00083 -0.00166 -0.00082 3.08955 D56 -1.09412 -0.00055 0.00005 -0.00131 -0.00126 -1.09538 D57 -1.14486 0.00055 -0.00103 0.00301 0.00197 -1.14289 D58 0.95362 0.00054 -0.00129 0.00325 0.00196 0.95558 D59 3.05231 0.00047 -0.00207 0.00360 0.00153 3.05384 D60 3.06817 0.00004 0.00061 0.00048 0.00109 3.06926 D61 -1.11654 0.00003 0.00035 0.00072 0.00108 -1.11546 D62 0.98215 -0.00004 -0.00043 0.00107 0.00065 0.98280 D63 2.38585 -0.00013 -0.00243 0.00239 -0.00005 2.38580 D64 -0.78011 0.00008 -0.00466 0.00991 0.00525 -0.77486 D65 -1.75713 -0.00005 -0.00024 -0.00066 -0.00090 -1.75803 D66 1.36010 0.00016 -0.00246 0.00686 0.00439 1.36449 D67 0.32297 -0.00001 -0.00207 0.00200 -0.00006 0.32291 D68 -2.84299 0.00020 -0.00429 0.00952 0.00523 -2.83776 D69 -0.01150 -0.00011 0.00029 -0.00295 -0.00266 -0.01416 D70 3.14114 -0.00009 0.00115 -0.00294 -0.00179 3.13934 D71 3.10399 0.00000 -0.00013 -0.00019 -0.00032 3.10368 D72 -0.02655 0.00003 0.00073 -0.00019 0.00055 -0.02600 D73 2.84636 0.00005 -0.00070 0.00240 0.00170 2.84806 D74 -0.29508 0.00002 -0.00154 0.00255 0.00101 -0.29407 D75 -0.30681 0.00002 -0.00161 0.00240 0.00079 -0.30602 D76 2.83494 -0.00001 -0.00244 0.00254 0.00010 2.83504 D77 3.12846 -0.00002 -0.00064 0.00037 -0.00027 3.12820 D78 -0.03454 -0.00000 -0.00051 0.00043 -0.00008 -0.03462 D79 -0.01328 0.00001 0.00019 0.00023 0.00042 -0.01286 D80 3.10690 0.00003 0.00032 0.00028 0.00060 3.10750 D81 -3.13180 0.00002 0.00070 -0.00034 0.00036 -3.13144 D82 0.00512 0.00001 0.00045 -0.00033 0.00012 0.00523 D83 0.00994 -0.00001 -0.00012 -0.00020 -0.00032 0.00962 D84 -3.13633 -0.00002 -0.00036 -0.00019 -0.00056 -3.13688 D85 0.00702 -0.00001 -0.00012 -0.00008 -0.00020 0.00682 D86 3.13845 -0.00000 -0.00003 0.00000 -0.00003 3.13842 D87 -3.11337 -0.00002 -0.00025 -0.00014 -0.00039 -3.11376 D88 0.01806 -0.00001 -0.00016 -0.00005 -0.00021 0.01785 D89 3.14117 0.00000 0.00006 0.00001 0.00007 3.14124 D90 0.00272 -0.00000 -0.00002 -0.00009 -0.00011 0.00261 D91 0.00967 -0.00001 -0.00003 -0.00008 -0.00011 0.00956 D92 -3.12879 -0.00001 -0.00011 -0.00018 -0.00029 -3.12907 D93 3.13873 0.00000 0.00001 0.00002 0.00003 3.13876 D94 -0.00126 0.00000 0.00009 -0.00004 0.00005 -0.00121 D95 -0.00601 0.00001 0.00009 0.00011 0.00021 -0.00580 D96 3.13719 0.00001 0.00017 0.00006 0.00022 3.13741 D97 -0.00040 -0.00000 -0.00002 0.00003 0.00001 -0.00039 D98 -3.13728 0.00001 0.00023 0.00002 0.00025 -3.13703 D99 3.13958 -0.00000 -0.00010 0.00009 -0.00001 3.13957 D100 0.00270 0.00001 0.00015 0.00008 0.00023 0.00293 D101 -3.10794 -0.00005 -0.00281 0.00261 -0.00021 -3.10814 D102 0.02076 0.00001 -0.00179 0.00257 0.00077 0.02153 D103 -0.00082 -0.00007 0.00003 -0.00125 -0.00121 -0.00203 D104 3.12788 -0.00000 0.00105 -0.00129 -0.00023 3.12764 D105 -0.02468 0.00008 0.00160 -0.00043 0.00117 -0.02351 D106 3.10574 0.00003 0.00292 -0.00313 -0.00021 3.10553 D107 -3.13122 0.00009 -0.00127 0.00348 0.00221 -3.12901 D108 -0.00079 0.00005 0.00005 0.00078 0.00083 0.00004 D109 3.14157 0.00004 0.00024 0.00058 0.00082 -3.14080 D110 0.00193 0.00004 -0.00010 0.00083 0.00073 0.00266 D111 0.01296 -0.00002 -0.00078 0.00061 -0.00017 0.01279 D112 -3.12668 -0.00003 -0.00112 0.00087 -0.00026 -3.12693 D113 -3.14101 0.00001 -0.00026 0.00038 0.00012 -3.14089 D114 -0.00141 -0.00002 -0.00007 -0.00026 -0.00033 -0.00174 D115 -0.00138 0.00002 0.00008 0.00013 0.00021 -0.00117 D116 3.13823 -0.00001 0.00027 -0.00051 -0.00024 3.13799 D117 -0.00024 -0.00003 -0.00000 -0.00061 -0.00061 -0.00085 D118 3.14063 -0.00003 0.00035 -0.00098 -0.00063 3.14000 D119 -3.13980 -0.00001 -0.00019 0.00004 -0.00015 -3.13995 D120 0.00107 -0.00001 0.00016 -0.00033 -0.00017 0.00090 D121 3.13192 -0.00004 0.00124 -0.00250 -0.00127 3.13065 D122 0.00133 0.00000 -0.00007 0.00015 0.00009 0.00142 D123 -0.00897 -0.00005 0.00089 -0.00214 -0.00125 -0.01022 D124 -3.13956 -0.00000 -0.00041 0.00052 0.00010 -3.13945 Item Value Threshold Converged? Maximum Force 0.001254 0.000002 NO RMS Force 0.000259 0.000001 NO Maximum Displacement 0.108727 0.000006 NO RMS Displacement 0.021282 0.000004 NO Predicted change in Energy=-4.366435D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.002767 7.879861 6.632956 2 9 0 -2.029206 10.814379 2.862718 3 9 0 2.339548 9.505402 -0.058119 4 8 0 1.069075 8.397716 4.423978 5 7 0 1.128756 11.118303 5.110318 6 7 0 2.111159 10.809987 5.985753 7 7 0 2.796049 12.422805 4.559060 8 7 0 -0.506384 7.372110 6.475203 9 7 0 3.789436 4.377622 12.015400 10 6 0 3.083810 11.617996 5.615874 11 6 0 1.561480 12.075395 4.266927 12 6 0 -0.116031 10.388475 5.118153 13 6 0 -0.075236 9.166255 4.164654 14 6 0 -1.362327 8.301080 4.347015 15 6 0 -1.340015 7.079909 3.419956 16 6 0 -1.492623 7.844849 5.774852 17 6 0 -2.215287 7.208100 8.008456 18 6 0 -0.890447 7.011844 7.751537 19 6 0 3.002726 4.827581 11.296847 20 6 0 0.112008 6.459239 8.677586 21 6 0 -0.125690 6.405542 10.054213 22 6 0 0.816041 5.869986 10.914692 23 6 0 2.023784 5.383193 10.407375 24 6 0 2.275816 5.442393 9.034901 25 6 0 1.325912 5.976588 8.181147 26 6 0 0.037546 9.656284 2.727095 27 6 0 1.151771 9.339074 1.956575 28 6 0 1.256524 9.825802 0.665057 29 6 0 0.287301 10.631503 0.094049 30 6 0 -0.829326 10.956933 0.853674 31 6 0 -0.930916 10.466961 2.141585 32 1 0 4.034477 11.633682 6.129086 33 1 0 0.948770 12.473667 3.470924 34 1 0 0.965111 8.018786 5.314845 35 1 0 -2.225172 8.924234 4.103651 36 1 0 -2.762323 6.978370 8.909891 37 1 0 -1.047802 6.803734 10.462699 38 1 0 0.627535 5.833643 11.981428 39 1 0 3.214812 5.067823 8.644025 40 1 0 1.516519 6.020061 7.115969 41 1 0 1.935591 8.722859 2.374663 42 1 0 0.413611 10.991921 -0.919316 43 1 0 -1.622469 11.584414 0.465525 44 1 0 -0.931461 11.057131 4.840750 45 1 0 -0.266564 10.053148 6.143621 46 1 0 -0.440410 6.492800 3.609355 47 1 0 -2.216685 6.450862 3.589117 48 1 0 -1.335386 7.392706 2.374244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.875850 0.000000 3 F 8.715113 5.415785 0.000000 4 O 4.661293 4.228137 4.788556 0.000000 5 N 5.465840 3.888032 5.547991 2.806460 0.000000 6 N 5.929313 5.186135 6.187285 3.056818 1.351504 7 N 7.652820 5.361687 5.480691 4.382012 2.187573 8 N 2.552376 5.217111 7.438720 2.782348 4.309356 9 N 9.347213 12.611900 13.197202 9.010616 10.009803 10 C 7.214882 5.862473 6.100096 3.981203 2.080268 11 C 6.635733 4.056474 5.090803 3.713819 1.347065 12 C 4.113517 2.988079 5.796851 2.418570 1.442984 13 C 4.039525 2.868685 4.876270 1.402622 2.480800 14 C 2.844994 2.994084 5.878731 2.434538 3.837299 15 C 3.705136 3.838198 5.614197 2.923762 5.026010 16 C 1.737269 4.193633 7.174017 2.948358 4.246025 17 C 1.721449 6.286373 9.544304 5.005067 5.905210 18 C 2.542945 6.297348 8.811437 4.102805 5.283580 19 C 8.193548 11.502027 12.298661 7.982556 9.019872 20 C 3.987543 7.573950 9.515964 4.771462 5.955338 21 C 4.707036 8.647475 10.860285 6.090629 6.944483 22 C 6.079157 9.867965 11.659327 6.970137 7.831563 23 C 6.763565 10.141320 11.252506 6.767559 7.858205 24 C 6.290789 9.245933 9.959674 5.608098 6.995288 25 C 4.975621 7.933897 9.020281 4.477068 5.992169 26 C 5.258796 2.372982 3.616544 2.351054 3.001331 27 C 6.423241 3.621634 2.344669 2.642172 3.621088 28 C 7.585780 4.074681 1.341112 4.025426 4.631115 29 C 7.820062 3.614578 2.345843 4.934497 5.109596 30 C 6.898719 2.344418 3.602787 4.785456 4.688192 31 C 5.581941 1.359034 4.056998 3.673018 3.671494 32 H 7.991737 6.936041 6.758984 4.708767 3.121974 33 H 6.834921 3.462873 4.816535 4.187621 2.134718 34 H 4.183392 4.774327 5.741763 0.973673 3.110565 35 H 2.844777 2.269573 6.204414 3.351402 4.132329 36 H 2.460677 7.198661 10.622626 6.067748 6.834932 37 H 4.432479 8.649170 11.378083 6.594551 7.211165 38 H 6.780284 10.724592 12.702893 7.992777 8.682800 39 H 7.114088 9.692582 9.807421 5.788019 7.310747 40 H 4.910815 7.324466 8.018261 3.619429 5.492273 41 H 6.575035 4.509132 2.587273 2.248613 3.724640 42 H 8.854002 4.505847 2.580820 5.975811 6.073210 43 H 7.325718 2.550475 4.504895 5.750548 5.418542 44 H 4.194920 2.275210 6.091493 3.353854 2.078678 45 H 3.528376 3.801407 6.749328 2.735244 2.036955 46 H 4.199021 4.664525 5.500391 2.563369 5.109838 47 H 3.453247 4.427538 6.587246 3.909405 5.940625 48 H 4.599359 3.525314 4.887229 3.315552 5.238145 6 7 8 9 10 6 N 0.000000 7 N 2.259582 0.000000 8 N 4.348573 6.331444 0.000000 9 N 8.974885 11.014027 7.623307 0.000000 10 C 1.317474 1.359184 5.626320 9.688903 0.000000 11 C 2.204035 1.315369 5.592265 11.147122 2.084793 12 C 2.427093 3.596010 3.330528 9.947615 3.463875 13 C 3.286120 4.359467 2.956938 9.975014 4.254015 14 C 4.587503 5.858811 2.474834 10.036848 5.690348 15 C 5.692749 6.852088 3.180386 10.367993 6.707198 16 C 4.671592 6.389721 1.298707 8.880667 5.933435 17 C 5.981894 8.012800 2.301763 7.753961 7.297401 18 C 5.153011 7.284275 1.380697 6.857183 6.447667 19 C 8.049334 10.155192 6.483574 1.156587 8.853799 20 C 5.492865 7.728547 2.462972 5.384943 6.694658 21 C 6.399608 8.656831 3.726727 4.825652 7.561046 22 C 7.097561 9.340981 4.869728 3.504253 8.140016 23 C 7.000604 9.184515 5.081292 2.591224 7.934412 24 C 6.175392 8.308426 4.244585 3.508298 7.104975 25 C 5.366386 7.538867 2.866188 4.829818 6.441762 26 C 4.031098 4.314982 4.422852 11.323142 4.633905 27 C 4.395258 4.357290 5.199656 11.521859 4.724059 28 C 5.478032 4.927253 6.548759 12.842453 5.573286 29 C 6.170129 5.425762 7.209209 13.910233 6.267709 30 C 5.916611 5.387208 6.675090 13.755160 6.199047 31 C 4.914216 4.853841 5.342151 12.524137 5.432641 32 H 2.097181 2.149745 6.237003 9.346611 1.080463 33 H 3.231618 2.144544 6.096642 12.108815 3.145057 34 H 3.091010 4.828967 1.982402 8.132179 4.187340 35 H 5.089415 6.136779 3.314752 10.928997 6.142350 36 H 6.854392 8.914432 3.342454 7.702832 8.158060 37 H 6.787646 9.011221 4.064027 5.629900 7.983674 38 H 7.931788 10.159284 5.828479 3.481203 8.944960 39 H 6.423154 8.423661 4.884755 3.488945 7.217453 40 H 4.957254 7.012140 2.516100 5.645191 6.003629 41 H 4.174554 4.381961 4.960060 10.735997 4.495073 42 H 7.112999 6.142967 8.284221 14.914825 7.087358 43 H 6.709146 6.081383 7.423299 14.650125 6.976839 44 H 3.260315 3.979792 4.053579 10.880180 4.127685 45 H 2.500259 4.183982 2.712089 9.118143 3.735273 46 H 5.549403 6.822138 2.998437 9.645059 6.535585 47 H 6.593639 7.856996 3.478982 10.553391 7.674781 48 H 6.049750 6.866153 4.183961 11.327242 6.920298 11 12 13 14 15 11 C 0.000000 12 C 2.526723 0.000000 13 C 3.339520 1.550693 0.000000 14 C 4.774988 2.550515 1.561534 0.000000 15 C 5.838742 3.915178 2.550898 1.533361 0.000000 16 C 5.431289 2.965855 2.519492 1.504607 2.480717 17 C 7.207882 4.782835 4.815496 3.915136 4.672993 18 C 6.617704 4.351560 4.262838 3.670908 4.355380 19 C 10.199401 8.878427 8.897534 8.911736 9.272421 20 C 7.286706 5.306643 5.265885 4.931519 5.489651 21 C 8.275655 6.342598 6.504690 6.139580 6.778106 22 C 9.124449 7.408466 7.564574 7.334158 7.891993 23 C 9.094196 7.589963 7.595328 7.530457 7.938389 24 C 8.200035 6.747265 6.566117 6.586687 6.876285 25 C 7.250659 5.561104 5.316898 5.227854 5.567173 26 C 3.247392 2.505364 1.522965 2.533844 3.002572 27 C 3.604586 3.564287 2.532000 3.621094 3.668011 28 C 4.257597 4.693673 3.802074 4.768645 4.676688 29 C 4.595787 5.046122 4.341452 5.122486 5.130656 30 C 4.314766 4.360930 3.838980 4.420529 4.677384 31 C 3.649133 3.087095 2.552809 3.121070 3.643311 32 H 3.127054 4.449634 5.180437 6.588437 7.547277 33 H 1.080581 2.862724 3.531123 4.849659 5.859502 34 H 4.232005 2.612084 1.929234 2.536405 3.128210 35 H 4.929017 2.760741 2.164376 1.091810 2.156960 36 H 8.138308 5.745342 5.875760 4.952715 5.672095 37 H 8.543206 6.502519 6.796526 6.304170 7.054211 38 H 9.967209 8.270668 8.526556 8.266321 8.872611 39 H 8.426065 7.199697 6.905528 7.061760 7.217051 40 H 6.692244 5.073415 4.598095 4.599773 4.789945 41 H 3.867832 3.809222 2.728386 3.865791 3.810711 42 H 5.421128 6.090623 5.423907 6.174854 6.099862 43 H 4.982895 5.034537 4.682412 5.090572 5.394350 44 H 2.753342 1.090403 2.183035 2.832885 4.243096 45 H 3.309563 1.089353 2.177039 2.738290 4.172625 46 H 5.967020 4.190224 2.754827 2.159619 1.090806 47 H 6.809503 4.717573 3.505768 2.174315 1.092184 48 H 5.822512 4.241520 2.817626 2.172026 1.091503 16 17 18 19 20 16 C 0.000000 17 C 2.432422 0.000000 18 C 2.227958 1.363717 0.000000 19 C 7.733337 6.611207 5.700617 0.000000 20 C 3.594526 2.534725 1.472364 4.228367 0.000000 21 C 4.717313 3.032432 2.500955 3.717672 1.398029 22 C 5.970592 4.407461 3.771139 2.452396 2.418165 23 C 6.315468 5.201426 4.265997 1.434640 2.793731 24 C 5.531803 4.933692 3.759710 2.454138 2.417378 25 C 4.150276 3.753204 2.483660 3.720149 1.397486 26 C 3.861546 6.241926 5.753195 10.273719 6.755367 27 C 4.879012 7.245922 6.570254 10.536616 7.385563 28 C 6.131231 8.534128 7.921240 11.877137 8.766087 29 C 6.573058 8.978890 8.551382 12.905879 9.545450 30 C 5.860292 8.195458 7.946570 12.700923 9.073530 31 C 4.515708 6.833005 6.588705 11.449671 7.737495 32 H 6.710408 7.885262 6.946122 8.607745 6.975347 33 H 5.717906 7.637189 7.178989 11.132226 7.998928 34 H 2.506454 4.245902 3.224049 7.079549 3.803682 35 H 2.120051 4.265292 4.329642 9.790585 5.697323 36 H 3.491618 1.079171 2.201550 6.599942 2.930058 37 H 4.822624 2.747698 2.723687 4.583423 2.156494 38 H 6.860146 5.074966 4.645902 2.668773 3.401840 39 H 6.172841 5.871177 4.629137 2.672108 3.400670 40 H 3.766083 4.016759 2.679752 4.594622 2.145734 41 H 4.907631 7.159882 6.310692 9.793740 6.940913 42 H 7.638695 10.046567 9.629396 13.926135 10.617753 43 H 6.495395 8.740673 8.633088 13.578098 9.834316 44 H 3.392080 5.147583 4.983845 9.796240 6.078712 45 H 2.552606 3.920387 3.496306 8.034336 4.413669 46 H 2.761262 4.797284 4.198763 8.586365 5.098358 47 H 2.691635 4.483744 4.404468 9.449147 5.596016 48 H 3.434136 5.705493 5.409095 10.247532 6.534403 21 22 23 24 25 21 C 0.000000 22 C 1.383510 0.000000 23 C 2.406275 1.397491 0.000000 24 C 2.780986 2.418138 1.396679 0.000000 25 C 2.408221 2.782733 2.407330 1.384405 0.000000 26 C 8.017520 9.054217 9.010613 7.909181 6.704232 27 C 8.706851 9.612239 9.371522 8.157836 7.076858 28 C 10.087861 10.995341 10.734907 9.503027 8.444694 29 C 10.827473 11.833762 11.701488 10.527102 9.388721 30 C 10.288838 11.393346 11.422785 10.343333 9.118154 31 C 8.930465 10.057408 10.143877 9.113025 7.857037 32 H 7.749003 8.153560 7.836788 7.061777 6.599241 33 H 9.017556 9.951679 9.977216 9.064089 8.033708 34 H 5.123867 5.999821 5.831038 4.711111 3.537857 35 H 6.794176 8.060254 8.386271 7.529896 6.158311 36 H 2.930774 4.248815 5.262496 5.268557 4.271803 37 H 1.084301 2.133095 3.384618 3.865009 3.394727 38 H 2.146759 1.083874 2.151758 3.398813 3.866563 39 H 3.864851 3.399044 2.151142 1.083882 2.146638 40 H 3.388026 3.865681 3.390615 2.143019 1.082970 41 H 8.282169 9.073278 8.699748 7.432091 6.452051 42 H 11.905631 12.901159 12.741445 11.547792 10.430928 43 H 11.000182 12.156731 12.271540 11.240785 9.983560 44 H 7.033260 8.176369 8.480234 7.707322 6.485823 45 H 5.349543 6.436925 6.725606 6.006851 4.827612 46 H 6.453128 7.438717 7.315502 6.157742 4.928250 47 H 6.794982 7.949773 8.100009 7.131349 5.819078 48 H 7.837077 8.937928 8.936071 7.823608 6.542783 26 27 28 29 30 26 C 0.000000 27 C 1.391337 0.000000 28 C 2.401384 1.384159 0.000000 29 C 2.818929 2.426249 1.383690 0.000000 30 C 2.439849 2.785427 2.380295 1.389168 0.000000 31 C 1.392099 2.375699 2.715900 2.388206 1.381704 32 H 5.608841 5.566424 6.390702 7.174076 7.207256 33 H 3.053074 3.487139 3.870244 3.903126 3.508861 34 H 3.199722 3.613306 4.997075 5.877280 5.635136 35 H 2.747853 4.023154 4.975838 5.030327 4.079534 36 H 7.296400 8.321157 9.603973 10.018216 9.190652 37 H 8.315924 9.144409 10.508883 11.132979 10.470442 38 H 10.030122 10.632994 12.016373 12.823611 12.336833 39 H 8.133821 8.198885 9.494061 10.612584 10.570063 40 H 5.888268 6.145587 7.494367 8.490214 8.312162 41 H 2.144310 1.081153 2.144847 3.400144 3.866427 42 H 3.901495 3.398166 2.140227 1.082942 2.165550 43 H 3.404120 3.867970 3.379517 2.166392 1.083268 44 H 2.714569 3.950955 4.872357 4.919117 3.989643 45 H 3.452917 4.478050 5.690883 6.102342 5.396023 46 H 3.318803 3.656227 4.759977 5.478667 5.260562 47 H 4.012402 4.727944 5.657167 5.996933 5.450880 48 H 2.670811 3.185709 3.944524 4.280444 3.907933 31 32 33 34 35 31 C 0.000000 32 H 6.474298 0.000000 33 H 3.054051 4.158485 0.000000 34 H 4.433741 4.811597 4.821439 0.000000 35 H 2.811549 7.115244 4.803408 3.530543 0.000000 36 H 7.831621 8.694900 8.576297 5.282100 5.212952 37 H 9.092516 8.242461 9.220595 5.659380 6.805896 38 H 10.987217 8.916143 10.799158 7.023685 8.930234 39 H 9.413792 7.078649 9.313563 4.985256 8.067239 40 H 7.106994 6.231114 7.433554 2.746453 5.613247 41 H 3.363492 5.193641 4.030406 3.175251 4.510200 42 H 3.384146 7.950000 4.664351 6.928812 6.038932 43 H 2.129817 8.004960 4.053944 6.551730 4.547061 44 H 2.762932 5.162631 2.723650 3.612934 2.601202 45 H 4.077854 4.582276 3.805162 2.518436 3.045007 46 H 4.264845 7.266521 6.141641 2.685669 3.056400 47 H 4.458431 8.508237 6.805017 3.944661 2.526339 48 H 3.109464 7.805135 5.677696 3.785683 2.475509 36 37 38 39 40 36 H 0.000000 37 H 2.319761 0.000000 38 H 4.715493 2.460562 0.000000 39 H 6.280686 4.948822 4.291707 0.000000 40 H 4.737616 4.288414 4.949519 2.475057 0.000000 41 H 8.235463 8.831762 10.116745 7.368894 5.473639 42 H 11.081898 12.215846 13.895423 11.593065 9.513233 43 H 9.686187 11.096334 13.067131 11.521854 9.221913 44 H 6.045350 7.050620 8.983573 8.217560 6.044941 45 H 4.830665 5.461087 7.258349 6.574608 4.515600 46 H 5.807129 6.887230 8.465613 6.382719 4.043439 47 H 5.374627 6.981184 8.882648 7.547586 5.153745 48 H 6.702426 8.114968 9.928833 8.088234 5.701007 41 42 43 44 45 41 H 0.000000 42 H 4.279645 0.000000 43 H 4.949050 2.532677 0.000000 44 H 4.444143 5.915389 4.460730 0.000000 45 H 4.563354 7.157444 6.035232 1.774131 0.000000 46 H 3.484682 6.440520 6.099628 4.752956 4.373649 47 H 4.886539 6.918500 6.038483 4.943288 4.827518 48 H 3.531090 5.182747 4.614763 4.435630 4.735877 46 47 48 46 H 0.000000 47 H 1.776886 0.000000 48 H 1.770964 1.771914 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2337449 0.0734775 0.0656138 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3130.9342961531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3130.8931989956 Hartrees. 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-44707.chk" B after Tr= -0.009332 -0.002998 0.005074 Rot= 1.000000 0.000110 -0.000235 0.000185 Ang= 0.04 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RCAM-B3LYP) = -1794.79825637 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000062451 -0.000127380 0.000119072 2 9 -0.000095242 -0.000461698 0.000001840 3 9 0.000032266 -0.000011300 -0.000013778 4 8 -0.000071358 -0.000250292 0.000215646 5 7 -0.000168099 0.000279691 0.000049650 6 7 0.000073645 -0.000005651 -0.000010238 7 7 -0.000127393 -0.000081842 0.000062981 8 7 0.000184688 0.000054625 -0.000094707 9 7 0.000031194 -0.000021491 0.000033855 10 6 -0.000198968 0.000012562 -0.000029225 11 6 0.000232007 -0.000260155 -0.000193834 12 6 -0.000004106 -0.000149514 0.000122786 13 6 0.000080691 0.000139506 -0.000158524 14 6 0.000146975 0.000175390 -0.000001873 15 6 0.000051772 0.000005340 -0.000034561 16 6 0.000066696 -0.000064875 0.000194072 17 6 -0.000006598 0.000114808 -0.000059796 18 6 -0.000132712 0.000097952 -0.000217731 19 6 0.000017804 0.000003361 0.000006649 20 6 0.000078009 -0.000041901 0.000021246 21 6 0.000042066 -0.000026241 -0.000022056 22 6 -0.000008716 0.000006672 -0.000028675 23 6 -0.000002366 -0.000013664 0.000020079 24 6 -0.000053816 0.000018358 -0.000000335 25 6 0.000008661 0.000004899 0.000045811 26 6 -0.000029073 0.000296095 0.000097816 27 6 0.000039182 -0.000045274 -0.000195530 28 6 -0.000028985 -0.000011342 -0.000054725 29 6 -0.000025685 -0.000034178 -0.000006382 30 6 0.000063166 -0.000042365 -0.000025249 31 6 0.000029623 0.000160151 0.000018611 32 1 0.000000754 0.000001336 0.000009218 33 1 -0.000018435 0.000144489 0.000034527 34 1 0.000132021 -0.000109502 0.000003210 35 1 -0.000246276 0.000301188 -0.000143678 36 1 -0.000054960 0.000043748 -0.000048374 37 1 -0.000004833 -0.000010485 0.000006870 38 1 0.000009555 -0.000005038 -0.000005165 39 1 -0.000000736 -0.000001735 0.000012941 40 1 -0.000024240 0.000003946 0.000014891 41 1 0.000010529 0.000000576 0.000018317 42 1 -0.000012790 0.000021285 -0.000026120 43 1 -0.000009087 0.000017056 -0.000021396 44 1 0.000138953 -0.000004384 0.000157242 45 1 -0.000024018 -0.000019405 0.000140013 46 1 -0.000037584 -0.000069660 -0.000026807 47 1 0.000015696 0.000021254 -0.000001456 48 1 -0.000037424 -0.000054918 0.000012872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461698 RMS 0.000103884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000401770 RMS 0.000101201 Search for a local minimum. Step number 5 out of a maximum of 288 All quantities printed in internal units (Hartrees-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= -3.16D-05 DEPred=-4.37D-05 R= 7.24D-01 TightC=F SS= 1.41D+00 RLast= 6.23D-02 DXNew= 6.6477D-01 1.8691D-01 Trust test= 7.24D-01 RLast= 6.23D-02 DXMaxT set to 3.95D-01 ITU= 1 1 0 0 0 Eigenvalues --- 0.00221 0.00302 0.00667 0.00802 0.00879 Eigenvalues --- 0.01087 0.01114 0.01317 0.01457 0.01566 Eigenvalues --- 0.01626 0.01626 0.01760 0.01811 0.02024 Eigenvalues --- 0.02119 0.02128 0.02150 0.02177 0.02183 Eigenvalues --- 0.02212 0.02213 0.02219 0.02222 0.02238 Eigenvalues --- 0.02243 0.02246 0.02263 0.02272 0.02281 Eigenvalues --- 0.02296 0.02301 0.02341 0.02384 0.02477 Eigenvalues --- 0.02532 0.02564 0.03003 0.04299 0.04553 Eigenvalues --- 0.05063 0.05372 0.05548 0.05563 0.05651 Eigenvalues --- 0.05829 0.06888 0.07454 0.09489 0.12786 Eigenvalues --- 0.15701 0.15996 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16240 0.16902 Eigenvalues --- 0.17627 0.19002 0.21141 0.22000 0.22380 Eigenvalues --- 0.22938 0.22970 0.23181 0.23518 0.23719 Eigenvalues --- 0.23999 0.24055 0.24595 0.24666 0.24938 Eigenvalues --- 0.24992 0.25000 0.25000 0.25000 0.25215 Eigenvalues --- 0.26099 0.26813 0.27513 0.28985 0.30211 Eigenvalues --- 0.30396 0.30961 0.32875 0.34543 0.34637 Eigenvalues --- 0.34668 0.34716 0.34861 0.35199 0.35313 Eigenvalues --- 0.35474 0.35531 0.35534 0.35577 0.35617 Eigenvalues --- 0.35651 0.35823 0.35902 0.35929 0.36110 Eigenvalues --- 0.37366 0.40265 0.40561 0.42177 0.42777 Eigenvalues --- 0.43286 0.43788 0.45730 0.46063 0.46089 Eigenvalues --- 0.47018 0.47083 0.47213 0.47373 0.47697 Eigenvalues --- 0.48237 0.48379 0.48594 0.50574 0.51809 Eigenvalues --- 0.52747 0.53181 0.54178 0.56900 0.59014 Eigenvalues --- 0.62677 0.64939 1.29990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-3.46874911D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.53429 0.42019 -0.02246 -0.09700 0.16498 Iteration 1 RMS(Cart)= 0.00973759 RMS(Int)= 0.00002421 Iteration 2 RMS(Cart)= 0.00004210 RMS(Int)= 0.00000409 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28296 0.00004 0.00016 -0.00013 0.00002 3.28298 R2 3.25307 -0.00021 -0.00025 -0.00006 -0.00031 3.25275 R3 2.56820 -0.00004 0.00001 -0.00004 -0.00003 2.56817 R4 2.53433 0.00004 0.00005 -0.00006 -0.00002 2.53432 R5 2.65057 0.00029 -0.00018 0.00054 0.00036 2.65093 R6 1.83998 0.00003 0.00008 -0.00010 -0.00003 1.83995 R7 2.55397 -0.00004 0.00008 -0.00015 -0.00008 2.55390 R8 2.54558 0.00001 0.00002 0.00013 0.00015 2.54573 R9 2.72685 -0.00013 0.00042 -0.00016 0.00025 2.72710 R10 2.48967 -0.00015 -0.00007 -0.00003 -0.00009 2.48957 R11 2.56849 -0.00008 -0.00019 0.00005 -0.00013 2.56835 R12 2.48569 -0.00016 -0.00004 -0.00007 -0.00010 2.48558 R13 2.45420 -0.00002 0.00011 -0.00006 0.00006 2.45426 R14 2.60914 -0.00002 0.00017 -0.00013 0.00004 2.60918 R15 2.18563 0.00005 0.00002 0.00001 0.00002 2.18566 R16 2.04178 0.00001 0.00002 -0.00002 -0.00000 2.04178 R17 2.04200 0.00004 -0.00001 0.00001 0.00000 2.04201 R18 2.93038 0.00015 0.00055 0.00051 0.00106 2.93145 R19 2.06056 -0.00015 0.00001 -0.00014 -0.00013 2.06043 R20 2.05858 0.00014 -0.00003 0.00022 0.00019 2.05876 R21 2.95087 -0.00024 0.00122 -0.00141 -0.00019 2.95068 R22 2.87799 0.00016 0.00025 0.00059 0.00084 2.87883 R23 2.89763 0.00011 0.00030 0.00021 0.00051 2.89814 R24 2.84329 -0.00002 0.00095 -0.00098 -0.00003 2.84326 R25 2.06322 0.00040 0.00013 0.00020 0.00032 2.06354 R26 2.06133 0.00000 0.00000 -0.00002 -0.00002 2.06131 R27 2.06393 -0.00002 0.00005 -0.00012 -0.00007 2.06386 R28 2.06264 -0.00003 -0.00003 -0.00003 -0.00005 2.06259 R29 2.57705 0.00006 -0.00014 0.00022 0.00008 2.57713 R30 2.03934 -0.00002 -0.00002 -0.00001 -0.00003 2.03931 R31 2.78236 0.00016 0.00026 0.00005 0.00031 2.78267 R32 2.71108 0.00007 0.00006 0.00005 0.00011 2.71118 R33 2.64189 0.00000 0.00001 -0.00001 0.00000 2.64189 R34 2.64087 -0.00004 -0.00003 0.00003 -0.00001 2.64086 R35 2.61446 0.00001 -0.00001 0.00005 0.00004 2.61449 R36 2.04903 0.00000 0.00001 -0.00001 0.00000 2.04903 R37 2.64088 -0.00003 -0.00000 -0.00005 -0.00005 2.64082 R38 2.04822 -0.00001 -0.00000 -0.00001 -0.00002 2.04821 R39 2.63934 -0.00000 -0.00002 0.00000 -0.00001 2.63933 R40 2.61615 0.00002 0.00001 0.00003 0.00004 2.61619 R41 2.04824 -0.00000 -0.00000 -0.00001 -0.00001 2.04823 R42 2.04652 -0.00002 -0.00001 -0.00005 -0.00006 2.04646 R43 2.62925 0.00018 0.00010 0.00011 0.00020 2.62945 R44 2.63069 -0.00017 0.00010 -0.00008 0.00003 2.63071 R45 2.61568 0.00007 -0.00002 0.00014 0.00012 2.61580 R46 2.04308 0.00001 0.00007 -0.00006 0.00001 2.04309 R47 2.61480 0.00003 -0.00002 -0.00000 -0.00002 2.61477 R48 2.62515 0.00000 -0.00003 -0.00001 -0.00004 2.62511 R49 2.04646 0.00003 0.00003 0.00002 0.00005 2.04651 R50 2.61104 0.00005 0.00003 0.00007 0.00009 2.61114 R51 2.04708 0.00002 0.00004 0.00000 0.00004 2.04712 A1 1.55996 -0.00008 0.00038 -0.00054 -0.00016 1.55980 A2 1.87056 0.00031 -0.00016 0.00092 0.00076 1.87132 A3 1.91148 0.00003 -0.00032 0.00014 -0.00016 1.91132 A4 2.10384 -0.00014 -0.00012 -0.00024 -0.00032 2.10352 A5 2.26512 0.00010 0.00072 -0.00043 0.00033 2.26545 A6 1.78736 -0.00006 0.00019 -0.00013 0.00004 1.78741 A7 1.78749 0.00004 -0.00006 -0.00002 -0.00008 1.78741 A8 1.96302 -0.00020 0.00035 -0.00078 -0.00043 1.96259 A9 2.00991 0.00005 -0.00001 0.00010 0.00009 2.01001 A10 2.12367 -0.00003 -0.00000 -0.00001 -0.00002 2.12365 A11 2.14958 -0.00002 0.00001 -0.00008 -0.00007 2.14951 A12 1.92848 -0.00006 0.00022 -0.00012 0.00009 1.92857 A13 2.14234 0.00010 0.00034 -0.00022 0.00013 2.14247 A14 2.21236 -0.00003 -0.00057 0.00035 -0.00021 2.21214 A15 1.95261 -0.00004 0.00182 -0.00034 0.00148 1.95410 A16 1.91089 -0.00008 -0.00035 0.00006 -0.00029 1.91060 A17 1.85460 0.00002 -0.00092 0.00037 -0.00055 1.85405 A18 1.92471 0.00010 -0.00008 0.00023 0.00015 1.92486 A19 1.91755 0.00004 -0.00022 -0.00016 -0.00038 1.91717 A20 1.90171 -0.00005 -0.00034 -0.00016 -0.00049 1.90122 A21 1.91734 -0.00005 0.00049 -0.00042 0.00007 1.91741 A22 1.92546 0.00015 0.00101 -0.00209 -0.00108 1.92438 A23 1.86544 0.00006 -0.00122 0.00233 0.00111 1.86655 A24 1.92112 -0.00021 -0.00005 -0.00093 -0.00098 1.92014 A25 1.90577 0.00030 0.00071 0.00044 0.00114 1.90692 A26 1.92788 -0.00025 -0.00096 0.00078 -0.00018 1.92770 A27 1.93762 0.00017 0.00077 -0.00013 0.00064 1.93826 A28 1.92859 -0.00018 0.00286 -0.00386 -0.00101 1.92758 A29 1.88508 -0.00004 -0.00121 0.00109 -0.00013 1.88495 A30 1.91083 0.00002 -0.00013 0.00032 0.00020 1.91103 A31 1.90846 -0.00005 -0.00115 0.00134 0.00019 1.90865 A32 1.89247 0.00007 -0.00125 0.00134 0.00010 1.89257 A33 1.91312 0.00011 0.00053 -0.00006 0.00048 1.91360 A34 1.93197 -0.00005 -0.00007 -0.00010 -0.00017 1.93180 A35 1.92950 0.00006 0.00028 -0.00005 0.00023 1.92973 A36 1.90190 -0.00004 -0.00034 0.00014 -0.00020 1.90170 A37 1.89346 -0.00004 -0.00003 -0.00002 -0.00005 1.89341 A38 1.89320 -0.00003 -0.00039 0.00009 -0.00030 1.89290 A39 1.98350 0.00016 -0.00057 0.00091 0.00035 1.98385 A40 2.13874 -0.00008 -0.00101 0.00103 0.00003 2.13877 A41 2.16080 -0.00007 0.00150 -0.00184 -0.00034 2.16046 A42 1.92840 0.00005 -0.00009 0.00018 0.00010 1.92850 A43 2.11604 -0.00011 -0.00024 -0.00001 -0.00025 2.11579 A44 2.23850 0.00006 0.00030 -0.00014 0.00016 2.23866 A45 1.98979 0.00006 -0.00006 0.00021 0.00014 1.98993 A46 2.08284 0.00003 0.00041 -0.00036 0.00005 2.08288 A47 2.21050 -0.00009 -0.00035 0.00016 -0.00019 2.21031 A48 2.11529 -0.00000 -0.00011 0.00009 -0.00002 2.11527 A49 2.09163 0.00006 0.00023 -0.00002 0.00021 2.09184 A50 2.07627 -0.00006 -0.00012 -0.00008 -0.00020 2.07607 A51 2.10781 0.00004 0.00006 0.00007 0.00013 2.10794 A52 2.09607 -0.00001 -0.00004 -0.00002 -0.00006 2.09600 A53 2.07912 -0.00003 -0.00003 -0.00004 -0.00007 2.07905 A54 2.09130 0.00002 0.00006 -0.00002 0.00004 2.09135 A55 2.10217 0.00000 -0.00001 0.00005 0.00004 2.10220 A56 2.08967 -0.00002 -0.00005 -0.00003 -0.00008 2.08959 A57 2.09387 0.00003 0.00007 -0.00001 0.00006 2.09393 A58 2.09732 0.00003 0.00006 0.00003 0.00008 2.09741 A59 2.09199 -0.00006 -0.00013 -0.00002 -0.00015 2.09184 A60 2.09272 0.00004 0.00007 0.00003 0.00010 2.09281 A61 2.08985 -0.00003 -0.00007 -0.00004 -0.00011 2.08974 A62 2.10062 -0.00001 0.00001 0.00001 0.00001 2.10063 A63 2.10622 0.00002 0.00006 0.00001 0.00007 2.10629 A64 2.08107 -0.00003 -0.00000 -0.00011 -0.00011 2.08097 A65 2.09588 0.00001 -0.00006 0.00009 0.00003 2.09592 A66 2.10446 0.00038 -0.00036 0.00084 0.00048 2.10494 A67 2.13278 -0.00034 0.00053 -0.00065 -0.00012 2.13266 A68 2.04538 -0.00003 -0.00011 -0.00017 -0.00028 2.04510 A69 2.09113 -0.00001 0.00011 0.00003 0.00013 2.09126 A70 2.09022 -0.00000 -0.00037 0.00036 -0.00001 2.09020 A71 2.10178 0.00002 0.00027 -0.00039 -0.00012 2.10166 A72 2.07174 -0.00000 0.00001 0.00000 0.00001 2.07175 A73 2.07402 0.00002 0.00003 -0.00006 -0.00003 2.07399 A74 2.13743 -0.00002 -0.00004 0.00006 0.00002 2.13745 A75 2.06439 -0.00001 0.00000 -0.00008 -0.00007 2.06431 A76 2.09237 0.00002 0.00021 -0.00017 0.00004 2.09242 A77 2.12642 -0.00002 -0.00021 0.00024 0.00004 2.12646 A78 2.07799 0.00001 0.00006 -0.00002 0.00004 2.07804 A79 2.12739 -0.00002 -0.00024 0.00018 -0.00006 2.12733 A80 2.07781 0.00001 0.00018 -0.00016 0.00002 2.07782 A81 2.08048 -0.00030 0.00005 -0.00032 -0.00027 2.08021 A82 2.05259 0.00024 -0.00003 0.00017 0.00014 2.05273 A83 2.15005 0.00006 -0.00002 0.00018 0.00016 2.15021 A84 3.13962 -0.00001 -0.00002 -0.00010 -0.00013 3.13949 A85 3.14450 0.00000 0.00007 -0.00002 0.00005 3.14455 D1 -0.00162 0.00003 0.00284 -0.00465 -0.00182 -0.00343 D2 3.12268 0.00006 -0.00176 0.00215 0.00039 3.12307 D3 0.00881 -0.00004 -0.00240 0.00348 0.00108 0.00989 D4 -3.11096 -0.00001 -0.00094 0.00182 0.00088 -3.11008 D5 1.15987 -0.00017 0.00208 -0.00400 -0.00192 1.15795 D6 -0.96110 0.00002 0.00116 -0.00120 -0.00004 -0.96114 D7 -3.05771 0.00020 0.00249 -0.00237 0.00012 -3.05759 D8 0.00743 0.00005 -0.00208 0.00406 0.00198 0.00941 D9 3.07699 0.00002 0.00282 -0.00287 -0.00003 3.07696 D10 -0.00933 -0.00005 0.00185 -0.00378 -0.00192 -0.01125 D11 3.12894 0.00005 0.00182 -0.00062 0.00120 3.13014 D12 -3.07018 -0.00001 -0.00362 0.00398 0.00037 -3.06981 D13 0.06809 0.00009 -0.00365 0.00714 0.00349 0.07159 D14 -1.58333 -0.00002 -0.00045 -0.00034 -0.00079 -1.58412 D15 2.56072 -0.00006 -0.00133 -0.00046 -0.00179 2.55893 D16 0.50943 0.00002 -0.00026 -0.00050 -0.00076 0.50868 D17 1.46988 -0.00006 0.00554 -0.00883 -0.00329 1.46659 D18 -0.66925 -0.00010 0.00466 -0.00894 -0.00429 -0.67354 D19 -2.72054 -0.00002 0.00573 -0.00898 -0.00325 -2.72380 D20 -0.00343 -0.00003 0.00172 -0.00320 -0.00148 -0.00491 D21 3.13140 -0.00002 0.00066 -0.00150 -0.00084 3.13056 D22 -0.00191 -0.00000 -0.00066 0.00105 0.00038 -0.00153 D23 -3.13664 -0.00001 0.00041 -0.00068 -0.00026 -3.13690 D24 0.00665 0.00003 -0.00074 0.00167 0.00094 0.00759 D25 -3.13146 -0.00008 -0.00070 -0.00164 -0.00234 -3.13380 D26 -0.00606 -0.00001 -0.00245 0.00448 0.00203 -0.00402 D27 -3.13010 -0.00004 0.00225 -0.00246 -0.00021 -3.13031 D28 0.01324 -0.00002 0.00054 -0.00172 -0.00118 0.01206 D29 -3.13931 -0.00002 0.00037 -0.00167 -0.00130 -3.14061 D30 0.88581 0.00011 -0.00373 0.00148 -0.00226 0.88356 D31 3.00938 0.00013 -0.00218 -0.00201 -0.00420 3.00519 D32 -1.15470 -0.00011 -0.00295 -0.00136 -0.00430 -1.15900 D33 3.01705 0.00005 -0.00297 0.00148 -0.00149 3.01556 D34 -1.14256 0.00007 -0.00143 -0.00200 -0.00343 -1.14600 D35 0.97654 -0.00017 -0.00219 -0.00135 -0.00354 0.97300 D36 -1.16966 0.00008 -0.00358 0.00133 -0.00225 -1.17191 D37 0.95391 0.00010 -0.00203 -0.00216 -0.00419 0.94972 D38 3.07302 -0.00014 -0.00280 -0.00150 -0.00430 3.06872 D39 -1.01614 -0.00002 0.00188 -0.00123 0.00065 -1.01550 D40 1.10747 0.00001 0.00419 -0.00354 0.00065 1.10812 D41 -3.10830 -0.00004 0.00359 -0.00347 0.00011 -3.10819 D42 -3.13487 0.00008 0.00063 0.00128 0.00191 -3.13296 D43 -1.01125 0.00011 0.00295 -0.00104 0.00191 -1.00935 D44 1.05615 0.00006 0.00234 -0.00097 0.00137 1.05752 D45 1.04246 0.00000 0.00040 0.00084 0.00123 1.04369 D46 -3.11711 0.00003 0.00271 -0.00148 0.00123 -3.11588 D47 -1.04970 -0.00002 0.00211 -0.00141 0.00070 -1.04901 D48 -0.02429 -0.00017 -0.00509 -0.00686 -0.01195 -0.03624 D49 -3.12859 -0.00032 -0.00760 -0.00737 -0.01497 3.13962 D50 2.04884 -0.00003 -0.00482 -0.00581 -0.01062 2.03821 D51 -1.05546 -0.00018 -0.00733 -0.00632 -0.01365 -1.06911 D52 -2.11935 -0.00025 -0.00502 -0.00618 -0.01121 -2.13056 D53 1.05953 -0.00040 -0.00753 -0.00670 -0.01423 1.04530 D54 0.99108 -0.00001 0.00161 -0.00143 0.00018 0.99126 D55 3.08955 -0.00003 0.00148 -0.00135 0.00013 3.08968 D56 -1.09538 -0.00007 0.00113 -0.00134 -0.00021 -1.09558 D57 -1.14289 0.00008 -0.00241 0.00330 0.00089 -1.14200 D58 0.95558 0.00006 -0.00254 0.00338 0.00084 0.95642 D59 3.05384 0.00003 -0.00289 0.00339 0.00050 3.05434 D60 3.06926 0.00001 -0.00015 0.00068 0.00054 3.06979 D61 -1.11546 -0.00001 -0.00028 0.00076 0.00049 -1.11497 D62 0.98280 -0.00005 -0.00063 0.00078 0.00016 0.98295 D63 2.38580 -0.00006 -0.00222 0.00309 0.00087 2.38667 D64 -0.77486 -0.00003 -0.00731 0.01063 0.00331 -0.77155 D65 -1.75803 0.00006 0.00054 0.00060 0.00114 -1.75689 D66 1.36449 0.00009 -0.00455 0.00813 0.00358 1.36808 D67 0.32291 0.00005 -0.00165 0.00319 0.00154 0.32445 D68 -2.83776 0.00008 -0.00674 0.01073 0.00399 -2.83377 D69 -0.01416 0.00004 0.00160 -0.00182 -0.00021 -0.01437 D70 3.13934 0.00004 0.00178 -0.00186 -0.00009 3.13926 D71 3.10368 0.00001 -0.00000 0.00000 0.00000 3.10368 D72 -0.02600 0.00001 0.00017 -0.00005 0.00012 -0.02588 D73 2.84806 0.00002 -0.00120 0.00268 0.00149 2.84954 D74 -0.29407 0.00001 -0.00154 0.00256 0.00102 -0.29305 D75 -0.30602 0.00002 -0.00138 0.00274 0.00136 -0.30466 D76 2.83504 0.00001 -0.00172 0.00262 0.00089 2.83593 D77 3.12820 -0.00001 -0.00031 0.00016 -0.00015 3.12804 D78 -0.03462 -0.00000 -0.00030 0.00031 0.00000 -0.03462 D79 -0.01286 0.00000 0.00002 0.00028 0.00030 -0.01256 D80 3.10750 0.00001 0.00003 0.00043 0.00046 3.10796 D81 -3.13144 0.00001 0.00032 -0.00012 0.00020 -3.13124 D82 0.00523 0.00000 0.00020 -0.00018 0.00002 0.00526 D83 0.00962 -0.00000 -0.00001 -0.00024 -0.00025 0.00937 D84 -3.13688 -0.00001 -0.00013 -0.00030 -0.00043 -3.13731 D85 0.00682 -0.00000 -0.00002 -0.00011 -0.00013 0.00668 D86 3.13842 0.00000 -0.00002 -0.00000 -0.00002 3.13840 D87 -3.11376 -0.00001 -0.00003 -0.00026 -0.00029 -3.11404 D88 0.01785 -0.00001 -0.00003 -0.00015 -0.00018 0.01768 D89 3.14124 -0.00000 0.00004 -0.00004 -0.00001 3.14123 D90 0.00261 -0.00000 0.00001 -0.00011 -0.00009 0.00251 D91 0.00956 -0.00000 0.00003 -0.00015 -0.00012 0.00944 D92 -3.12907 -0.00000 0.00001 -0.00022 -0.00021 -3.12928 D93 3.13876 0.00000 -0.00002 0.00009 0.00006 3.13882 D94 -0.00121 0.00000 0.00004 0.00003 0.00007 -0.00115 D95 -0.00580 0.00000 -0.00000 0.00015 0.00015 -0.00565 D96 3.13741 0.00000 0.00006 0.00009 0.00015 3.13757 D97 -0.00039 -0.00000 0.00000 0.00002 0.00003 -0.00037 D98 -3.13703 0.00000 0.00012 0.00008 0.00021 -3.13683 D99 3.13957 0.00000 -0.00006 0.00008 0.00002 3.13959 D100 0.00293 0.00000 0.00006 0.00014 0.00020 0.00313 D101 -3.10814 -0.00006 -0.00170 0.00026 -0.00145 -3.10959 D102 0.02153 -0.00008 -0.00153 -0.00013 -0.00166 0.01987 D103 -0.00203 0.00007 0.00069 0.00074 0.00143 -0.00060 D104 3.12764 0.00005 0.00087 0.00035 0.00122 3.12886 D105 -0.02351 -0.00017 0.00061 -0.00241 -0.00180 -0.02531 D106 3.10553 0.00009 0.00192 -0.00041 0.00150 3.10703 D107 -3.12901 -0.00032 -0.00182 -0.00293 -0.00474 -3.13375 D108 0.00004 -0.00006 -0.00051 -0.00094 -0.00144 -0.00140 D109 -3.14080 -0.00002 -0.00021 -0.00002 -0.00024 -3.14103 D110 0.00266 -0.00003 -0.00041 -0.00007 -0.00047 0.00219 D111 0.01279 -0.00000 -0.00038 0.00036 -0.00002 0.01277 D112 -3.12693 -0.00001 -0.00058 0.00032 -0.00026 -3.12719 D113 -3.14089 -0.00003 -0.00031 -0.00050 -0.00081 3.14148 D114 -0.00174 0.00001 0.00007 -0.00006 0.00001 -0.00172 D115 -0.00117 -0.00003 -0.00011 -0.00046 -0.00057 -0.00174 D116 3.13799 0.00002 0.00027 -0.00001 0.00025 3.13824 D117 -0.00085 0.00004 0.00031 0.00029 0.00059 -0.00026 D118 3.14000 0.00010 0.00056 0.00103 0.00159 -3.14159 D119 -3.13995 -0.00001 -0.00008 -0.00017 -0.00025 -3.14020 D120 0.00090 0.00005 0.00018 0.00057 0.00075 0.00165 D121 3.13065 0.00026 0.00129 0.00238 0.00367 3.13433 D122 0.00142 0.00001 0.00001 0.00042 0.00043 0.00185 D123 -0.01022 0.00020 0.00105 0.00166 0.00271 -0.00751 D124 -3.13945 -0.00005 -0.00024 -0.00030 -0.00054 -3.13999 Item Value Threshold Converged? Maximum Force 0.000402 0.000002 NO RMS Force 0.000101 0.000001 NO Maximum Displacement 0.047449 0.000006 NO RMS Displacement 0.009738 0.000004 NO Predicted change in Energy=-1.660818D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.002991 7.883744 6.632331 2 9 0 -2.044382 10.789271 2.853060 3 9 0 2.345448 9.526023 -0.056231 4 8 0 1.066712 8.392831 4.420622 5 7 0 1.133406 11.111997 5.117280 6 7 0 2.111331 10.798572 5.995848 7 7 0 2.807790 12.411107 4.574502 8 7 0 -0.506355 7.376125 6.473112 9 7 0 3.791322 4.383351 12.013717 10 6 0 3.088003 11.604241 5.631685 11 6 0 1.573572 12.067884 4.276253 12 6 0 -0.113676 10.385791 5.118884 13 6 0 -0.075471 9.165204 4.162276 14 6 0 -1.364122 8.302575 4.344807 15 6 0 -1.345339 7.081061 3.417673 16 6 0 -1.493621 7.847023 5.772914 17 6 0 -2.214623 7.212472 8.007352 18 6 0 -0.889843 7.016367 7.749787 19 6 0 3.004542 4.833090 11.295082 20 6 0 0.113111 6.464129 8.675775 21 6 0 -0.124774 6.409407 10.052330 22 6 0 0.817149 5.874125 10.912801 23 6 0 2.025354 5.388424 10.405618 24 6 0 2.277494 5.448390 9.033203 25 6 0 1.327416 5.982364 8.179467 26 6 0 0.036756 9.656778 2.724727 27 6 0 1.155385 9.349628 1.956322 28 6 0 1.257981 9.836460 0.664602 29 6 0 0.282047 10.632141 0.091006 30 6 0 -0.839566 10.946466 0.847918 31 6 0 -0.938919 10.456458 2.136042 32 1 0 4.036393 11.616223 6.149190 33 1 0 0.965289 12.470510 3.479042 34 1 0 0.962572 8.013217 5.311161 35 1 0 -2.225895 8.927837 4.102286 36 1 0 -2.761255 6.983075 8.909098 37 1 0 -1.047364 6.806488 10.460823 38 1 0 0.628407 5.837046 11.979463 39 1 0 3.216788 5.074543 8.642370 40 1 0 1.518085 6.026225 7.114349 41 1 0 1.944349 8.741287 2.376270 42 1 0 0.406742 10.992886 -0.922470 43 1 0 -1.638776 11.564599 0.457157 44 1 0 -0.926067 11.058088 4.841645 45 1 0 -0.268152 10.048261 6.143147 46 1 0 -0.447283 6.491361 3.606314 47 1 0 -2.223518 6.454356 3.587470 48 1 0 -1.340813 7.393510 2.371884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862501 0.000000 3 F 8.720077 5.415752 0.000000 4 O 4.659755 4.228366 4.791816 0.000000 5 N 5.461389 3.915249 5.545230 2.807783 0.000000 6 N 5.920948 5.210292 6.188848 3.059437 1.351463 7 N 7.648324 5.397897 5.475505 4.381961 2.187661 8 N 2.552689 5.207674 7.442255 2.778660 4.299283 9 N 9.347446 12.609872 13.199290 9.008580 9.995000 10 C 7.207191 5.892903 6.101046 3.983145 2.080233 11 C 6.633480 4.092666 5.082053 3.712650 1.347143 12 C 4.110828 3.004060 5.793816 2.419251 1.443118 13 C 4.039021 2.868493 4.877175 1.402813 2.482623 14 C 2.845009 2.978543 5.884460 2.433691 3.837605 15 C 3.704880 3.815530 5.627411 2.923121 5.028049 16 C 1.737280 4.181592 7.178888 2.946508 4.241601 17 C 1.721282 6.276082 9.548201 5.002504 5.896448 18 C 2.542920 6.288537 8.814726 4.099525 5.272363 19 C 8.193790 11.499368 12.300827 7.980298 9.005057 20 C 3.987614 7.567406 9.518742 4.768184 5.941932 21 C 4.706824 8.642777 10.862702 6.088493 6.931961 22 C 6.079018 9.864403 11.661549 6.968110 7.818145 23 C 6.763769 10.137703 11.254886 6.765030 7.843556 24 C 6.291157 9.241092 9.962405 5.604608 6.979959 25 C 4.976073 7.927546 9.023338 4.472945 5.977270 26 C 5.258620 2.372792 3.616751 2.352537 3.007426 27 C 6.426972 3.621494 2.344725 2.645013 3.619127 28 C 7.588332 4.074653 1.341103 4.028441 4.633450 29 C 7.818829 3.614678 2.345805 4.937183 5.120401 30 C 6.893483 2.344543 3.602702 4.787396 4.706110 31 C 5.576367 1.359017 4.056949 3.674291 3.689449 32 H 7.982340 6.965927 6.762801 4.711391 3.121925 33 H 6.835854 3.503789 4.803436 4.186207 2.134865 34 H 4.181859 4.773941 5.745418 0.973660 3.109535 35 H 2.845196 2.249099 6.208725 3.350945 4.133481 36 H 2.460347 7.188646 10.626482 6.065242 6.825999 37 H 4.431964 8.644921 11.380486 6.593165 7.200459 38 H 6.779959 10.721919 12.704908 7.991259 8.670044 39 H 7.114598 9.687834 9.810228 5.784204 7.295038 40 H 4.911501 7.316855 8.021866 3.613963 5.477348 41 H 6.582219 4.509050 2.587229 2.251897 3.713627 42 H 8.852574 4.506006 2.580821 5.978668 6.084472 43 H 7.317278 2.550686 4.504820 5.752289 5.441194 44 H 4.194834 2.297250 6.085985 3.354404 2.078535 45 H 3.521900 3.811661 6.748031 2.736677 2.036737 46 H 4.198471 4.646520 5.515683 2.563370 5.111934 47 H 3.452812 4.400334 6.602056 3.908637 5.941622 48 H 4.599410 3.501104 4.902232 3.315440 5.242718 6 7 8 9 10 6 N 0.000000 7 N 2.259546 0.000000 8 N 4.335113 6.319757 0.000000 9 N 8.955009 10.988818 7.623977 0.000000 10 C 1.317424 1.359113 5.612876 9.662620 0.000000 11 C 2.203938 1.315314 5.582552 11.128289 2.084626 12 C 2.426954 3.596279 3.323585 9.940675 3.463861 13 C 3.288157 4.361079 2.954053 9.973130 4.256246 14 C 4.586361 5.859834 2.474623 10.037485 5.690209 15 C 5.693455 6.855372 3.182242 10.370867 6.709361 16 C 4.664442 6.385076 1.298736 8.881174 5.926881 17 C 5.968261 8.002181 2.301924 7.754112 7.283493 18 C 5.136966 7.270361 1.380720 6.857637 6.431034 19 C 8.029115 10.130709 6.484198 1.156600 8.827770 20 C 5.473782 7.710271 2.463168 5.385232 6.673621 21 C 6.381221 8.638688 3.727056 4.825738 7.539916 22 C 7.078243 9.320345 4.870165 3.504301 8.116723 23 C 6.980198 9.161452 5.081841 2.591292 7.909237 24 C 6.154476 8.284966 4.245002 3.508482 7.079671 25 C 5.345893 7.517714 2.866519 4.830025 6.418439 26 C 4.038289 4.322803 4.421169 11.322152 4.642534 27 C 4.396708 4.354075 5.201681 11.522294 4.725102 28 C 5.484164 4.931333 6.550185 12.843544 5.580856 29 C 6.183941 5.444799 7.207946 13.910910 6.286294 30 C 5.935557 5.416254 6.670920 13.754805 6.224379 31 C 4.931446 4.878992 5.337203 12.523029 5.454633 32 H 2.097124 2.149639 6.222532 9.314890 1.080462 33 H 3.231579 2.144382 6.089577 12.092530 3.144871 34 H 3.089764 4.825861 1.978323 8.130314 4.185170 35 H 5.088885 6.139556 3.314430 10.929318 6.143266 36 H 6.840112 8.903175 3.342617 7.702823 8.143122 37 H 6.771269 8.995707 4.064359 5.629916 7.964940 38 H 7.913245 10.139104 5.828923 3.481154 8.922131 39 H 6.402392 8.398809 4.885156 3.489099 7.191506 40 H 4.937437 6.991487 2.516301 5.645391 5.981405 41 H 4.166731 4.364096 4.965252 10.737006 4.483545 42 H 7.127867 6.163853 8.283075 14.915973 7.107732 43 H 6.732547 6.118910 7.417372 14.649586 7.008549 44 H 3.259650 3.980417 4.049036 10.874028 4.127373 45 H 2.499320 4.183910 2.702948 9.112306 3.734493 46 H 5.550535 6.824682 3.000805 9.648518 6.537731 47 H 6.592678 7.859464 3.482131 10.557888 7.675441 48 H 6.053499 6.873043 4.185295 11.329819 6.926108 11 12 13 14 15 11 C 0.000000 12 C 2.527107 0.000000 13 C 3.340342 1.551254 0.000000 14 C 4.776222 2.550019 1.561432 0.000000 15 C 5.841712 3.915654 2.551597 1.533632 0.000000 16 C 5.428014 2.962659 2.518513 1.504589 2.481098 17 C 7.200455 4.777780 4.813912 3.914832 4.673123 18 C 6.606941 4.344779 4.260391 3.670580 4.356475 19 C 10.181056 8.871370 8.895539 8.912288 9.275150 20 C 7.272607 5.299277 5.263368 4.931469 5.491386 21 C 8.262313 6.336453 6.503044 6.139697 6.779349 22 C 9.109259 7.402097 7.562907 7.334430 7.893668 23 C 9.076806 7.582789 7.593211 7.530887 7.940905 24 C 8.181796 6.739251 6.563313 6.587017 6.879296 25 C 7.233894 5.552845 5.313792 5.228037 5.570048 26 C 3.253070 2.507204 1.523412 2.533966 3.004110 27 C 3.598038 3.561733 2.532835 3.626169 3.679071 28 C 4.257097 4.692956 3.802947 4.772016 4.684965 29 C 4.609304 5.049439 4.342230 5.121677 5.130815 30 C 4.339849 4.368343 3.839492 4.415150 4.669132 31 C 3.672847 3.095700 2.553136 3.114266 3.633326 32 H 3.126880 4.449557 5.182928 6.587991 7.549298 33 H 1.080584 2.863442 3.532002 4.852565 5.864207 34 H 4.229029 2.612353 1.929908 2.535956 3.127405 35 H 4.932150 2.760538 2.164316 1.091980 2.157465 36 H 8.130760 5.740547 5.874303 4.952354 5.671875 37 H 8.532321 6.497653 6.795573 6.304305 7.054795 38 H 9.952694 8.264944 8.525285 8.266618 8.873978 39 H 8.406542 7.191404 6.902443 7.062151 7.220566 40 H 6.675292 5.064617 4.594273 4.599919 4.793463 41 H 3.848851 3.802865 2.729321 3.874737 3.829218 42 H 5.435423 6.094042 5.424720 6.173973 6.099918 43 H 5.015772 5.044523 4.682833 5.082328 5.380787 44 H 2.754551 1.090333 2.183590 2.834006 4.245024 45 H 3.310002 1.089451 2.177330 2.735434 4.170469 46 H 5.969111 4.191151 2.756225 2.160200 1.090796 47 H 6.812049 4.717292 3.506167 2.174404 1.092149 48 H 5.828381 4.243302 2.818775 2.172410 1.091475 16 17 18 19 20 16 C 0.000000 17 C 2.432121 0.000000 18 C 2.227681 1.363759 0.000000 19 C 7.733796 6.611377 5.701058 0.000000 20 C 3.594521 2.534789 1.472528 4.228644 0.000000 21 C 4.717402 3.032213 2.501087 3.717772 1.398030 22 C 5.970797 4.407317 3.771366 2.452464 2.418276 23 C 6.315840 5.201561 4.266382 1.434696 2.793953 24 C 5.532109 4.933910 3.760018 2.454240 2.417443 25 C 4.150506 3.753509 2.483954 3.720301 1.397481 26 C 3.861180 6.240951 5.751659 10.272619 6.753799 27 C 4.882769 7.248404 6.572009 10.537122 7.386710 28 C 6.133843 8.535823 7.922494 11.878186 8.767111 29 C 6.572211 8.977529 8.550091 12.906289 9.544586 30 C 5.855760 8.190909 7.942543 12.700148 9.070517 31 C 4.510397 6.828114 6.584129 11.448195 7.733923 32 H 6.702947 7.868989 6.927365 8.576469 6.951247 33 H 5.717056 7.633112 7.171363 11.116620 7.988044 34 H 2.504740 4.243254 3.220566 7.077440 3.800247 35 H 2.120232 4.265225 4.329320 9.790850 5.697158 36 H 3.491267 1.079154 2.201656 6.599982 2.930141 37 H 4.822690 2.747150 2.723706 4.583474 2.156457 38 H 6.860339 5.074670 4.646078 2.668768 3.401928 39 H 6.173198 5.871474 4.629450 2.672121 3.400716 40 H 3.766315 4.017181 2.679978 4.594742 2.145637 41 H 4.914930 7.165431 6.315273 9.795061 6.944252 42 H 7.637801 10.045138 9.628181 13.926961 10.617069 43 H 6.488353 8.733731 8.627269 13.576975 9.830035 44 H 3.391212 5.144982 4.979368 9.790156 6.073295 45 H 2.546428 3.912251 3.487144 8.028136 4.405175 46 H 2.761667 4.797148 4.199984 8.589652 5.100414 47 H 2.692292 4.484437 4.406748 9.453486 5.599177 48 H 3.434535 5.705683 5.409939 10.249943 6.535800 21 22 23 24 25 21 C 0.000000 22 C 1.383531 0.000000 23 C 2.406299 1.397462 0.000000 24 C 2.780839 2.418005 1.396672 0.000000 25 C 2.408078 2.782661 2.407411 1.384428 0.000000 26 C 8.016562 9.053288 9.009409 7.907483 6.702336 27 C 8.707988 9.613118 9.372224 8.158494 7.077824 28 C 10.088912 10.996364 10.735981 9.504107 8.445832 29 C 10.827047 11.833693 11.701577 10.526916 9.388100 30 C 10.286740 11.391893 11.421437 10.341363 9.115357 31 C 8.927993 10.055498 10.141882 9.110262 7.853456 32 H 7.724037 8.125713 7.806851 7.032312 6.572742 33 H 9.007404 9.939569 9.962788 9.048798 8.020048 34 H 5.121836 5.997936 5.828596 4.707542 3.533363 35 H 6.794131 8.060297 8.386451 7.530007 6.158347 36 H 2.930376 4.248478 5.262519 5.268742 4.272120 37 H 1.084302 2.133071 3.384605 3.864868 3.394605 38 H 2.146793 1.083866 2.151676 3.398674 3.866484 39 H 3.864697 3.398890 2.151064 1.083875 2.146659 40 H 3.387853 3.865577 3.390658 2.143034 1.082938 41 H 8.284976 9.075437 8.701648 7.434306 6.455181 42 H 11.905336 12.901310 12.741879 11.548011 10.430639 43 H 10.997070 12.154570 12.269591 11.238049 9.979665 44 H 7.028766 8.171366 8.474301 7.700693 6.479369 45 H 5.342614 6.430466 6.718847 5.999295 4.819124 46 H 6.454600 7.440734 7.318534 6.161439 4.931771 47 H 6.797143 7.952534 8.104090 7.136321 5.823946 48 H 7.838141 8.939384 8.938251 7.826161 6.545135 26 27 28 29 30 26 C 0.000000 27 C 1.391445 0.000000 28 C 2.401623 1.384223 0.000000 29 C 2.819218 2.426306 1.383679 0.000000 30 C 2.440010 2.785369 2.380215 1.389148 0.000000 31 C 1.392114 2.375601 2.715861 2.388262 1.381753 32 H 5.618137 5.569362 6.400612 7.194798 7.233743 33 H 3.057491 3.477746 3.865872 3.914742 3.535962 34 H 3.201260 3.616368 5.000200 5.879787 5.636682 35 H 2.747474 4.026925 4.978017 5.028398 4.072797 36 H 7.295477 8.323565 9.605612 10.016791 9.186075 37 H 8.315446 9.145829 10.510057 11.132657 10.468549 38 H 10.029483 10.633874 12.017394 12.823739 12.335817 39 H 8.131910 8.199327 9.495134 10.612512 10.568205 40 H 5.885918 6.146691 7.495651 8.489382 8.308757 41 H 2.144401 1.081156 2.144834 3.400148 3.866375 42 H 3.901810 3.398265 2.140263 1.082968 2.165575 43 H 3.404272 3.867936 3.379452 2.166358 1.083291 44 H 2.715149 3.946691 4.869305 4.920318 3.996222 45 H 3.454246 4.477058 5.691080 6.105083 5.401179 46 H 3.321348 3.668884 4.769830 5.480453 5.254578 47 H 4.013561 4.739222 5.665917 5.996416 5.440544 48 H 2.672934 3.198452 3.954307 4.280749 3.898360 31 32 33 34 35 31 C 0.000000 32 H 6.496471 0.000000 33 H 3.079945 4.158266 0.000000 34 H 4.434690 4.809607 4.819142 0.000000 35 H 2.803409 7.115721 4.808599 3.530472 0.000000 36 H 7.826850 8.677048 8.572315 5.279510 5.212883 37 H 9.090435 8.219994 9.212881 5.658184 6.805883 38 H 10.985827 8.888494 10.787654 7.022366 8.930282 39 H 9.411015 7.048494 9.296748 4.981390 8.067405 40 H 7.102631 6.206568 7.419559 2.740113 5.613311 41 H 3.363444 5.184286 4.010208 3.179239 4.517174 42 H 3.384236 7.973160 4.676393 6.931488 6.036835 43 H 2.129890 8.038000 4.090675 6.552914 4.536980 44 H 2.771715 5.162092 2.725592 3.613675 2.602724 45 H 4.083312 4.581227 3.806064 2.519580 3.041911 46 H 4.257394 7.268685 6.145062 2.685190 3.057101 47 H 4.446758 8.508452 6.809872 3.943644 2.526490 48 H 3.098191 7.811125 5.685053 3.785362 2.476251 36 37 38 39 40 36 H 0.000000 37 H 2.318718 0.000000 38 H 4.714905 2.460548 0.000000 39 H 6.280973 4.948676 4.291539 0.000000 40 H 4.738083 4.288266 4.949408 2.475103 0.000000 41 H 8.240865 8.834805 10.118677 7.370761 5.477468 42 H 11.080366 12.215551 13.895743 11.593502 9.512795 43 H 9.679134 11.093364 13.065547 11.519333 9.217243 44 H 6.042998 7.047409 8.979093 8.210455 6.038105 45 H 4.823009 5.455143 7.252636 6.567251 4.506734 46 H 5.806528 6.887938 8.467282 6.387069 4.047881 47 H 5.374796 6.982142 8.884823 7.553332 5.159628 48 H 6.702333 8.115518 9.930054 8.091250 5.703836 41 42 43 44 45 41 H 0.000000 42 H 4.279675 0.000000 43 H 4.949027 2.532661 0.000000 44 H 4.436770 5.916557 4.470821 0.000000 45 H 4.559901 7.160359 6.042216 1.773841 0.000000 46 H 3.506434 6.442280 6.088891 4.755026 4.372545 47 H 4.905932 6.917809 6.021243 4.944763 4.824012 48 H 3.550889 5.182878 4.599233 4.438565 4.735053 46 47 48 46 H 0.000000 47 H 1.776720 0.000000 48 H 1.770900 1.771674 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2336713 0.0735853 0.0656194 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.0438603602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0027771443 Hartrees. 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-44707.chk" B after Tr= 0.008062 0.000352 -0.001053 Rot= 1.000000 -0.000028 0.000103 -0.000176 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RCAM-B3LYP) = -1794.79826324 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000018949 -0.000239634 -0.000013362 2 9 0.000163285 0.000001301 0.000109333 3 9 0.000044901 -0.000013296 -0.000008813 4 8 0.000111676 0.000090715 -0.000236191 5 7 -0.000142868 -0.000000773 -0.000298793 6 7 -0.000001949 0.000095157 0.000170332 7 7 -0.000132821 -0.000087209 0.000036194 8 7 -0.000097209 -0.000237535 0.000029725 9 7 0.000012392 -0.000007507 0.000010578 10 6 -0.000049351 -0.000104534 -0.000058294 11 6 0.000009891 -0.000093298 -0.000076098 12 6 0.000059330 -0.000192047 -0.000034263 13 6 0.000143033 -0.000025132 -0.000063702 14 6 -0.000075644 0.000185214 0.000048812 15 6 0.000066269 0.000102947 0.000046578 16 6 0.000110816 0.000082657 0.000087645 17 6 0.000062146 0.000129333 0.000014600 18 6 -0.000037689 0.000049851 -0.000064267 19 6 0.000001892 0.000005459 0.000002124 20 6 0.000030731 -0.000049368 0.000007674 21 6 0.000029098 -0.000012418 0.000000125 22 6 -0.000030891 0.000013549 -0.000023092 23 6 0.000013935 -0.000017729 0.000005948 24 6 -0.000037296 0.000019617 -0.000013224 25 6 -0.000008763 0.000011951 0.000044596 26 6 0.000011531 0.000094848 0.000217436 27 6 0.000092397 0.000066347 -0.000030240 28 6 -0.000021082 -0.000021333 -0.000001752 29 6 -0.000016617 -0.000032840 -0.000003558 30 6 0.000023782 -0.000048601 0.000011091 31 6 -0.000038312 0.000107540 0.000052799 32 1 0.000007848 -0.000012124 0.000005463 33 1 -0.000022632 0.000068551 -0.000016052 34 1 0.000017429 -0.000013831 0.000073896 35 1 -0.000110187 -0.000018516 -0.000023182 36 1 -0.000032725 0.000043768 -0.000024600 37 1 0.000003379 -0.000004095 0.000015402 38 1 -0.000002214 0.000000933 -0.000000121 39 1 0.000001546 -0.000000426 -0.000000760 40 1 0.000002171 0.000001810 -0.000001594 41 1 0.000008156 -0.000046667 0.000035836 42 1 -0.000013519 0.000015252 -0.000008952 43 1 0.000000109 0.000007616 -0.000004760 44 1 -0.000077845 0.000054605 -0.000054187 45 1 -0.000003691 0.000052839 0.000035140 46 1 -0.000013495 -0.000029633 -0.000009766 47 1 -0.000016918 0.000018374 0.000012226 48 1 -0.000025079 -0.000011689 -0.000003934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298793 RMS 0.000073771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000440184 RMS 0.000083810 Search for a local minimum. Step number 6 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-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= -6.88D-06 DEPred=-1.66D-05 R= 4.14D-01 Trust test= 4.14D-01 RLast= 3.66D-02 DXMaxT set to 3.95D-01 ITU= 0 1 1 0 0 0 Eigenvalues --- 0.00271 0.00302 0.00664 0.00710 0.00993 Eigenvalues --- 0.01091 0.01114 0.01339 0.01453 0.01621 Eigenvalues --- 0.01626 0.01630 0.01770 0.01810 0.02042 Eigenvalues --- 0.02121 0.02128 0.02177 0.02183 0.02186 Eigenvalues --- 0.02212 0.02213 0.02220 0.02229 0.02237 Eigenvalues --- 0.02243 0.02245 0.02263 0.02271 0.02283 Eigenvalues --- 0.02296 0.02301 0.02362 0.02449 0.02461 Eigenvalues --- 0.02559 0.02601 0.03371 0.04358 0.04724 Eigenvalues --- 0.05136 0.05330 0.05556 0.05611 0.05682 Eigenvalues --- 0.05878 0.06965 0.08154 0.09480 0.12845 Eigenvalues --- 0.15560 0.15966 0.15997 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16020 0.16231 0.17314 Eigenvalues --- 0.18654 0.19060 0.20514 0.21999 0.22384 Eigenvalues --- 0.22874 0.22969 0.23259 0.23491 0.23722 Eigenvalues --- 0.23973 0.24188 0.24567 0.24764 0.24950 Eigenvalues --- 0.24992 0.25000 0.25000 0.25052 0.25191 Eigenvalues --- 0.26016 0.26836 0.28603 0.29047 0.30358 Eigenvalues --- 0.30940 0.31245 0.32978 0.34541 0.34665 Eigenvalues --- 0.34715 0.34776 0.34937 0.35193 0.35270 Eigenvalues --- 0.35474 0.35531 0.35534 0.35576 0.35617 Eigenvalues --- 0.35650 0.35822 0.35928 0.35944 0.36110 Eigenvalues --- 0.39136 0.40263 0.40699 0.42178 0.42778 Eigenvalues --- 0.43338 0.44017 0.45605 0.46063 0.46076 Eigenvalues --- 0.46968 0.47084 0.47216 0.47369 0.47731 Eigenvalues --- 0.48239 0.48393 0.48570 0.50598 0.51835 Eigenvalues --- 0.52849 0.53199 0.54177 0.56914 0.59031 Eigenvalues --- 0.62700 0.64940 1.29983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.18966308D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68582 0.31713 -0.07811 0.03395 0.07993 RFO-DIIS coefs: -0.03872 Iteration 1 RMS(Cart)= 0.00744582 RMS(Int)= 0.00001057 Iteration 2 RMS(Cart)= 0.00002022 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28298 -0.00000 0.00001 0.00001 0.00002 3.28300 R2 3.25275 -0.00010 0.00011 -0.00043 -0.00032 3.25243 R3 2.56817 -0.00007 -0.00000 -0.00009 -0.00009 2.56808 R4 2.53432 0.00004 0.00002 0.00002 0.00004 2.53435 R5 2.65093 0.00003 -0.00006 0.00026 0.00020 2.65113 R6 1.83995 0.00007 -0.00001 0.00008 0.00007 1.84002 R7 2.55390 0.00002 0.00003 -0.00004 -0.00000 2.55389 R8 2.54573 -0.00008 -0.00011 0.00011 0.00000 2.54573 R9 2.72710 -0.00035 -0.00035 0.00001 -0.00034 2.72676 R10 2.48957 -0.00011 0.00002 -0.00016 -0.00015 2.48942 R11 2.56835 0.00001 0.00009 -0.00016 -0.00007 2.56828 R12 2.48558 -0.00011 0.00002 -0.00016 -0.00014 2.48544 R13 2.45426 0.00004 -0.00010 0.00018 0.00007 2.45433 R14 2.60918 0.00000 -0.00009 0.00012 0.00003 2.60922 R15 2.18566 0.00002 -0.00001 0.00003 0.00002 2.18568 R16 2.04178 0.00001 0.00000 0.00001 0.00001 2.04179 R17 2.04201 0.00005 0.00003 0.00005 0.00008 2.04208 R18 2.93145 -0.00034 -0.00088 0.00075 -0.00013 2.93132 R19 2.06043 0.00011 0.00005 0.00004 0.00009 2.06052 R20 2.05876 0.00002 -0.00001 0.00013 0.00012 2.05889 R21 2.95068 0.00014 -0.00048 0.00075 0.00027 2.95095 R22 2.87883 -0.00029 -0.00046 0.00035 -0.00011 2.87873 R23 2.89814 -0.00009 -0.00034 0.00043 0.00009 2.89824 R24 2.84326 0.00014 -0.00034 0.00064 0.00030 2.84356 R25 2.06354 0.00008 -0.00004 0.00034 0.00030 2.06384 R26 2.06131 0.00000 0.00002 -0.00003 -0.00000 2.06130 R27 2.06386 0.00001 0.00002 -0.00004 -0.00002 2.06384 R28 2.06259 0.00000 0.00002 -0.00005 -0.00003 2.06256 R29 2.57713 -0.00003 0.00002 -0.00004 -0.00001 2.57712 R30 2.03931 -0.00001 0.00001 -0.00005 -0.00004 2.03927 R31 2.78267 0.00006 -0.00017 0.00041 0.00024 2.78292 R32 2.71118 0.00002 -0.00005 0.00013 0.00008 2.71126 R33 2.64189 0.00001 -0.00000 0.00001 0.00001 2.64190 R34 2.64086 -0.00004 -0.00002 -0.00003 -0.00005 2.64081 R35 2.61449 -0.00002 -0.00002 0.00001 -0.00001 2.61449 R36 2.04903 0.00000 -0.00000 0.00000 0.00000 2.04904 R37 2.64082 0.00000 0.00003 -0.00005 -0.00002 2.64080 R38 2.04821 0.00000 0.00001 -0.00002 -0.00001 2.04820 R39 2.63933 -0.00000 0.00001 -0.00002 -0.00001 2.63932 R40 2.61619 -0.00002 -0.00002 0.00002 -0.00000 2.61619 R41 2.04823 0.00000 0.00001 -0.00001 -0.00000 2.04822 R42 2.04646 0.00000 0.00004 -0.00006 -0.00002 2.04643 R43 2.62945 0.00005 -0.00006 0.00021 0.00016 2.62961 R44 2.63071 -0.00017 -0.00011 -0.00007 -0.00018 2.63053 R45 2.61580 -0.00000 -0.00005 0.00011 0.00006 2.61586 R46 2.04309 0.00005 -0.00001 0.00009 0.00007 2.04316 R47 2.61477 0.00005 0.00003 0.00002 0.00005 2.61482 R48 2.62511 0.00004 0.00003 -0.00001 0.00002 2.62513 R49 2.04651 0.00001 -0.00002 0.00006 0.00004 2.04656 R50 2.61114 -0.00001 -0.00005 0.00008 0.00002 2.61116 R51 2.04712 0.00001 -0.00002 0.00006 0.00003 2.04716 A1 1.55980 0.00004 -0.00013 0.00018 0.00005 1.55985 A2 1.87132 0.00003 0.00006 0.00045 0.00050 1.87182 A3 1.91132 0.00011 0.00023 -0.00007 0.00016 1.91148 A4 2.10352 -0.00008 0.00010 -0.00044 -0.00035 2.10317 A5 2.26545 -0.00004 -0.00029 0.00040 0.00010 2.26554 A6 1.78741 -0.00008 -0.00014 0.00000 -0.00013 1.78728 A7 1.78741 0.00008 0.00009 0.00003 0.00012 1.78753 A8 1.96259 0.00000 -0.00005 -0.00008 -0.00014 1.96246 A9 2.01001 0.00000 -0.00002 0.00006 0.00005 2.01005 A10 2.12365 -0.00001 -0.00002 -0.00002 -0.00004 2.12360 A11 2.14951 0.00001 0.00004 -0.00005 -0.00001 2.14951 A12 1.92857 -0.00011 -0.00017 -0.00003 -0.00019 1.92838 A13 2.14247 0.00008 -0.00002 0.00032 0.00030 2.14277 A14 2.21214 0.00002 0.00018 -0.00029 -0.00011 2.21204 A15 1.95410 -0.00044 -0.00142 0.00105 -0.00037 1.95373 A16 1.91060 0.00011 0.00003 -0.00064 -0.00061 1.91000 A17 1.85405 0.00015 0.00075 -0.00023 0.00052 1.85457 A18 1.92486 0.00003 -0.00010 -0.00031 -0.00041 1.92445 A19 1.91717 0.00022 0.00048 0.00049 0.00097 1.91814 A20 1.90122 -0.00006 0.00033 -0.00039 -0.00006 1.90115 A21 1.91741 0.00021 -0.00004 0.00108 0.00104 1.91845 A22 1.92438 0.00004 0.00026 0.00036 0.00062 1.92499 A23 1.86655 -0.00012 0.00013 -0.00029 -0.00015 1.86640 A24 1.92014 -0.00009 0.00001 -0.00072 -0.00071 1.91943 A25 1.90692 -0.00027 -0.00064 -0.00038 -0.00102 1.90590 A26 1.92770 0.00022 0.00026 -0.00002 0.00024 1.92794 A27 1.93826 -0.00007 -0.00041 0.00064 0.00023 1.93849 A28 1.92758 0.00019 -0.00080 0.00140 0.00060 1.92818 A29 1.88495 -0.00000 0.00057 -0.00056 0.00001 1.88496 A30 1.91103 -0.00011 -0.00012 -0.00008 -0.00020 1.91082 A31 1.90865 0.00001 0.00030 -0.00071 -0.00041 1.90824 A32 1.89257 -0.00003 0.00051 -0.00075 -0.00024 1.89233 A33 1.91360 0.00005 -0.00021 0.00068 0.00047 1.91406 A34 1.93180 -0.00006 -0.00002 -0.00030 -0.00033 1.93147 A35 1.92973 0.00002 -0.00009 0.00029 0.00020 1.92994 A36 1.90170 -0.00000 0.00009 -0.00023 -0.00015 1.90155 A37 1.89341 -0.00001 0.00007 -0.00001 0.00006 1.89347 A38 1.89290 -0.00000 0.00017 -0.00044 -0.00027 1.89263 A39 1.98385 -0.00005 0.00015 -0.00014 0.00000 1.98385 A40 2.13877 -0.00017 0.00019 -0.00067 -0.00047 2.13830 A41 2.16046 0.00022 -0.00033 0.00077 0.00044 2.16091 A42 1.92850 0.00001 0.00003 0.00001 0.00004 1.92854 A43 2.11579 -0.00006 0.00005 -0.00038 -0.00033 2.11546 A44 2.23866 0.00005 -0.00007 0.00032 0.00025 2.23890 A45 1.98993 0.00000 0.00001 0.00006 0.00007 1.99000 A46 2.08288 0.00003 -0.00011 0.00022 0.00011 2.08299 A47 2.21031 -0.00004 0.00010 -0.00027 -0.00017 2.21014 A48 2.11527 0.00001 0.00005 -0.00004 0.00001 2.11528 A49 2.09184 0.00001 -0.00016 0.00029 0.00013 2.09198 A50 2.07607 -0.00002 0.00011 -0.00025 -0.00014 2.07593 A51 2.10794 0.00001 -0.00007 0.00017 0.00010 2.10804 A52 2.09600 0.00001 0.00004 -0.00003 0.00001 2.09601 A53 2.07905 -0.00002 0.00003 -0.00013 -0.00010 2.07895 A54 2.09135 0.00001 -0.00002 0.00006 0.00004 2.09139 A55 2.10220 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0.00107 -0.00216 -0.00109 -3.13488 D26 -0.00402 -0.00011 -0.00014 -0.00244 -0.00258 -0.00660 D27 -3.13031 -0.00005 -0.00109 0.00039 -0.00069 -3.13100 D28 0.01206 0.00003 0.00028 -0.00003 0.00025 0.01231 D29 -3.14061 0.00003 0.00029 0.00022 0.00051 -3.14011 D30 0.88356 0.00000 0.00458 0.00200 0.00659 0.89014 D31 3.00519 0.00013 0.00489 0.00268 0.00757 3.01276 D32 -1.15900 0.00018 0.00482 0.00195 0.00676 -1.15224 D33 3.01556 -0.00014 0.00357 0.00169 0.00526 3.02082 D34 -1.14600 -0.00001 0.00388 0.00237 0.00624 -1.13975 D35 0.97300 0.00004 0.00380 0.00164 0.00544 0.97844 D36 -1.17191 -0.00006 0.00422 0.00132 0.00554 -1.16637 D37 0.94972 0.00007 0.00453 0.00199 0.00652 0.95625 D38 3.06872 0.00012 0.00446 0.00126 0.00572 3.07444 D39 -1.01550 0.00006 -0.00048 -0.00038 -0.00086 -1.01635 D40 1.10812 0.00001 -0.00145 0.00091 -0.00054 1.10758 D41 -3.10819 0.00008 -0.00096 0.00047 -0.00049 -3.10868 D42 -3.13296 -0.00017 -0.00061 -0.00149 -0.00209 -3.13505 D43 -1.00935 -0.00022 -0.00158 -0.00020 -0.00178 -1.01113 D44 1.05752 -0.00014 -0.00109 -0.00064 -0.00173 1.05580 D45 1.04369 0.00007 0.00001 -0.00053 -0.00051 1.04318 D46 -3.11588 0.00003 -0.00096 0.00076 -0.00020 -3.11608 D47 -1.04901 0.00010 -0.00047 0.00032 -0.00015 -1.04916 D48 -0.03624 0.00011 0.00394 0.00125 0.00519 -0.03105 D49 3.13962 0.00014 0.00503 -0.00050 0.00453 -3.13904 D50 2.03821 0.00014 0.00362 0.00217 0.00579 2.04401 D51 -1.06911 0.00017 0.00472 0.00042 0.00513 -1.06398 D52 -2.13056 0.00000 0.00339 0.00101 0.00440 -2.12616 D53 1.04530 0.00003 0.00448 -0.00074 0.00374 1.04904 D54 0.99126 0.00007 -0.00085 0.00136 0.00050 0.99176 D55 3.08968 0.00006 -0.00089 0.00131 0.00041 3.09009 D56 -1.09558 0.00004 -0.00075 0.00075 -0.00000 -1.09558 D57 -1.14200 -0.00006 0.00051 -0.00078 -0.00027 -1.14227 D58 0.95642 -0.00007 0.00047 -0.00082 -0.00036 0.95606 D59 3.05434 -0.00009 0.00061 -0.00138 -0.00077 3.05357 D60 3.06979 0.00003 -0.00021 0.00060 0.00039 3.07018 D61 -1.11497 0.00002 -0.00025 0.00055 0.00030 -1.11467 D62 0.98295 -0.00000 -0.00011 -0.00000 -0.00011 0.98284 D63 2.38667 0.00007 0.00070 0.00102 0.00172 2.38839 D64 -0.77155 0.00000 0.00172 -0.00205 -0.00033 -0.77188 D65 -1.75689 0.00004 -0.00042 0.00269 0.00227 -1.75462 D66 1.36808 -0.00003 0.00060 -0.00038 0.00023 1.36830 D67 0.32445 -0.00002 0.00017 0.00135 0.00151 0.32596 D68 -2.83377 -0.00009 0.00119 -0.00172 -0.00053 -2.83430 D69 -0.01437 0.00007 -0.00029 0.00245 0.00216 -0.01222 D70 3.13926 0.00007 -0.00029 0.00217 0.00188 3.14114 D71 3.10368 0.00000 0.00007 0.00014 0.00021 3.10388 D72 -0.02588 -0.00000 0.00007 -0.00013 -0.00007 -0.02595 D73 2.84954 0.00001 -0.00049 0.00144 0.00095 2.85049 D74 -0.29305 0.00001 -0.00023 0.00101 0.00079 -0.29226 D75 -0.30466 0.00001 -0.00048 0.00172 0.00124 -0.30342 D76 2.83593 0.00001 -0.00022 0.00130 0.00108 2.83701 D77 3.12804 -0.00000 0.00006 -0.00016 -0.00010 3.12795 D78 -0.03462 0.00000 0.00000 0.00002 0.00002 -0.03460 D79 -0.01256 -0.00000 -0.00020 0.00026 0.00007 -0.01249 D80 3.10796 -0.00000 -0.00025 0.00043 0.00018 3.10814 D81 -3.13124 -0.00000 -0.00008 0.00018 0.00009 -3.13115 D82 0.00526 0.00000 0.00005 -0.00003 0.00002 0.00528 D83 0.00937 0.00000 0.00017 -0.00024 -0.00007 0.00931 D84 -3.13731 0.00000 0.00030 -0.00044 -0.00014 -3.13745 D85 0.00668 0.00000 0.00008 -0.00010 -0.00002 0.00667 D86 3.13840 0.00000 0.00002 -0.00002 -0.00000 3.13840 D87 -3.11404 0.00000 0.00014 -0.00027 -0.00013 -3.11418 D88 0.01768 -0.00000 0.00008 -0.00019 -0.00011 0.01756 D89 3.14123 -0.00000 -0.00003 -0.00007 -0.00010 3.14113 D90 0.00251 0.00000 0.00005 -0.00009 -0.00003 0.00248 D91 0.00944 -0.00000 0.00004 -0.00016 -0.00012 0.00932 D92 -3.12928 0.00000 0.00012 -0.00017 -0.00005 -3.12933 D93 3.13882 0.00000 0.00000 0.00010 0.00010 3.13892 D94 -0.00115 0.00000 -0.00002 0.00012 0.00010 -0.00105 D95 -0.00565 -0.00000 -0.00008 0.00011 0.00003 -0.00562 D96 3.13757 -0.00000 -0.00010 0.00013 0.00003 3.13759 D97 -0.00037 0.00000 -0.00003 0.00005 0.00002 -0.00035 D98 -3.13683 -0.00000 -0.00016 0.00025 0.00009 -3.13674 D99 3.13959 0.00000 -0.00001 0.00003 0.00002 3.13961 D100 0.00313 -0.00000 -0.00014 0.00024 0.00010 0.00323 D101 -3.10959 -0.00003 0.00039 -0.00185 -0.00145 -3.11104 D102 0.01987 0.00001 0.00055 -0.00102 -0.00046 0.01941 D103 -0.00060 -0.00006 -0.00066 -0.00018 -0.00083 -0.00143 D104 3.12886 -0.00002 -0.00049 0.00065 0.00016 3.12902 D105 -0.02531 0.00007 0.00049 0.00001 0.00050 -0.02481 D106 3.10703 0.00003 -0.00036 0.00171 0.00135 3.10839 D107 -3.13375 0.00010 0.00155 -0.00170 -0.00014 -3.13389 D108 -0.00140 0.00006 0.00070 0.00000 0.00071 -0.00070 D109 -3.14103 0.00002 0.00010 0.00037 0.00047 -3.14056 D110 0.00219 0.00003 0.00019 0.00022 0.00041 0.00259 D111 0.01277 -0.00002 -0.00006 -0.00046 -0.00053 0.01224 D112 -3.12719 -0.00002 0.00002 -0.00062 -0.00059 -3.12779 D113 3.14148 0.00002 0.00037 -0.00023 0.00014 -3.14156 D114 -0.00172 -0.00001 0.00003 -0.00014 -0.00011 -0.00184 D115 -0.00174 0.00002 0.00028 -0.00007 0.00020 -0.00153 D116 3.13824 -0.00001 -0.00006 0.00001 -0.00005 3.13819 D117 -0.00026 -0.00003 -0.00025 -0.00010 -0.00035 -0.00060 D118 -3.14159 -0.00004 -0.00058 0.00047 -0.00011 3.14148 D119 -3.14020 0.00000 0.00010 -0.00019 -0.00009 -3.14029 D120 0.00165 -0.00001 -0.00024 0.00038 0.00014 0.00179 D121 3.13433 -0.00005 -0.00109 0.00181 0.00072 3.13505 D122 0.00185 -0.00001 -0.00025 0.00014 -0.00011 0.00173 D123 -0.00751 -0.00004 -0.00076 0.00126 0.00049 -0.00702 D124 -3.13999 -0.00000 0.00007 -0.00042 -0.00034 -3.14034 Item Value Threshold Converged? Maximum Force 0.000440 0.000002 NO RMS Force 0.000084 0.000001 NO Maximum Displacement 0.039947 0.000006 NO RMS Displacement 0.007445 0.000004 NO Predicted change in Energy=-5.918299D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.001893 7.880636 6.632190 2 9 0 -2.035875 10.797890 2.860476 3 9 0 2.342399 9.517539 -0.058836 4 8 0 1.070117 8.392927 4.422360 5 7 0 1.131493 11.118081 5.111648 6 7 0 2.113624 10.812131 5.988152 7 7 0 2.798847 12.421010 4.557335 8 7 0 -0.505012 7.373447 6.474791 9 7 0 3.786439 4.375328 12.018052 10 6 0 3.085982 11.619584 5.616747 11 6 0 1.564988 12.071893 4.264819 12 6 0 -0.111985 10.386124 5.120197 13 6 0 -0.072386 9.165114 4.164296 14 6 0 -1.361454 8.302816 4.346683 15 6 0 -1.343966 7.081975 3.418557 16 6 0 -1.491490 7.845942 5.774486 17 6 0 -2.214140 7.211372 8.008328 18 6 0 -0.889493 7.013817 7.751221 19 6 0 3.000580 4.825966 11.298957 20 6 0 0.112445 6.460416 8.677820 21 6 0 -0.126785 6.404673 10.054106 22 6 0 0.813982 5.868273 10.915139 23 6 0 2.022485 5.382367 10.408891 24 6 0 2.275944 5.443287 9.036765 25 6 0 1.327004 5.978383 8.182468 26 6 0 0.040073 9.657462 2.727090 27 6 0 1.156069 9.346116 1.956394 28 6 0 1.257798 9.832477 0.664394 29 6 0 0.283775 10.632082 0.092951 30 6 0 -0.834769 10.951158 0.852436 31 6 0 -0.933332 10.461452 2.140750 32 1 0 4.036177 11.637361 6.130776 33 1 0 0.952123 12.469718 3.468654 34 1 0 0.966767 8.013129 5.312954 35 1 0 -2.223167 8.928651 4.104724 36 1 0 -2.761558 6.982625 8.909739 37 1 0 -1.049626 6.801748 10.462040 38 1 0 0.624111 5.830450 11.981570 39 1 0 3.215442 5.069270 8.646594 40 1 0 1.518741 6.022871 7.117581 41 1 0 1.943200 8.734125 2.374574 42 1 0 0.407612 10.992376 -0.920814 43 1 0 -1.632278 11.572607 0.463414 44 1 0 -0.928370 11.054608 4.845291 45 1 0 -0.260824 10.049612 6.145697 46 1 0 -0.446558 6.490974 3.606202 47 1 0 -2.222744 6.456126 3.588345 48 1 0 -1.339868 7.395018 2.372960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865120 0.000000 3 F 8.718414 5.415807 0.000000 4 O 4.661229 4.227354 4.792136 0.000000 5 N 5.466075 3.899041 5.546343 2.811645 0.000000 6 N 5.931017 5.196240 6.188244 3.064826 1.351461 7 N 7.653012 5.374792 5.472432 4.385450 2.187454 8 N 2.552730 5.208995 7.442657 2.780798 4.307968 9 N 9.347520 12.609911 13.205257 9.011883 10.010588 10 C 7.216168 5.874150 6.097847 3.987679 2.080062 11 C 6.635321 4.069580 5.081642 3.715442 1.347143 12 C 4.112804 2.996205 5.796621 2.420160 1.442939 13 C 4.040098 2.867263 4.877523 1.402919 2.482112 14 C 2.844789 2.981451 5.882404 2.434417 3.837404 15 C 3.703245 3.820761 5.622590 2.924724 5.028380 16 C 1.737290 4.183516 7.177784 2.947756 4.245738 17 C 1.721111 6.276565 9.547753 5.004156 5.903083 18 C 2.542801 6.289101 8.815370 4.101626 5.281735 19 C 8.193864 11.499466 12.306239 7.983576 9.020366 20 C 3.987571 7.567724 9.520916 4.770815 5.953981 21 C 4.706827 8.642528 10.865468 6.091165 6.944593 22 C 6.078993 9.864097 11.665390 6.971059 7.832101 23 C 6.763815 10.137887 11.259454 6.768237 7.858312 24 C 6.291121 9.241759 9.966639 5.607774 6.994255 25 C 4.976070 7.928442 9.026391 4.475983 5.990380 26 C 5.259323 2.372326 3.616858 2.352441 3.001786 27 C 6.426457 3.621259 2.344764 2.645174 3.618852 28 C 7.587440 4.074688 1.341121 4.028627 4.631068 29 C 7.818421 3.614894 2.345886 4.937198 5.112938 30 C 6.894207 2.344860 3.602787 4.787222 4.694138 31 C 5.577867 1.358970 4.057038 3.674010 3.677077 32 H 7.993674 6.947618 6.758241 4.716201 3.121773 33 H 6.833877 3.477502 4.805352 4.188520 2.135070 34 H 4.184280 4.773406 5.745584 0.973696 3.115829 35 H 2.844791 2.253283 6.206965 3.351659 4.130526 36 H 2.459962 7.188633 10.625982 6.066898 6.832521 37 H 4.432052 8.644397 11.382889 6.595672 7.212122 38 H 6.779898 10.721256 12.708993 7.994177 8.684026 39 H 7.114552 9.688786 9.814978 5.787337 7.309364 40 H 4.911519 7.318404 8.024467 3.616994 5.489526 41 H 6.581010 4.508688 2.587388 2.252137 3.719367 42 H 8.851866 4.506285 2.580998 5.978759 6.077039 43 H 7.318490 2.551270 4.504898 5.752091 5.426886 44 H 4.191253 2.287349 6.091877 3.355200 2.077982 45 H 3.529106 3.808334 6.749526 2.736037 2.037015 46 H 4.197321 4.650974 5.510978 2.565900 5.115342 47 H 3.449825 4.406316 6.596568 3.910206 5.941816 48 H 4.597738 3.507369 4.896715 3.317212 5.241110 6 7 8 9 10 6 N 0.000000 7 N 2.259482 0.000000 8 N 4.349554 6.330087 0.000000 9 N 8.977218 11.016834 7.624501 0.000000 10 C 1.317346 1.359075 5.626824 9.692605 0.000000 11 C 2.204059 1.315239 5.589657 11.148300 2.084638 12 C 2.426554 3.595903 3.326502 9.945239 3.463377 13 C 3.289035 4.358820 2.955608 9.975673 4.255505 14 C 4.589907 5.857644 2.475088 10.038718 5.691546 15 C 5.698404 6.853101 3.182666 10.372961 6.711659 16 C 4.673412 6.389029 1.298776 8.881656 5.934518 17 C 5.981315 8.011224 2.301983 7.754223 7.296800 18 C 5.153088 7.283028 1.380737 6.857974 6.447749 19 C 8.051430 10.157502 6.484706 1.156610 8.857090 20 C 5.493310 7.728119 2.463375 5.385441 6.695454 21 C 6.401336 8.658529 3.727342 4.825831 7.563552 22 C 7.099719 9.343432 4.870522 3.504398 8.143250 23 C 7.002398 9.186182 5.082301 2.591343 7.937162 24 C 6.176154 8.308269 4.245344 3.508590 7.106287 25 C 5.366462 7.537596 2.866818 4.830147 6.442055 26 C 4.033286 4.312519 4.422567 11.325112 4.634393 27 C 4.395586 4.349549 5.202549 11.526688 4.721377 28 C 5.480379 4.922430 6.550956 12.848348 5.573312 29 C 6.175286 5.427390 7.208936 13.914872 6.272148 30 C 5.923506 5.393505 6.672303 13.757474 6.206266 31 C 4.920307 4.858899 5.338833 12.525104 5.438631 32 H 2.097035 2.149607 6.238726 9.351979 1.080469 33 H 3.231802 2.144292 6.093609 12.109694 3.144899 34 H 3.099289 4.832897 1.981209 8.132804 4.194029 35 H 5.089455 6.133681 3.314806 10.930182 6.141205 36 H 6.853334 8.912775 3.342711 7.702978 8.157138 37 H 6.790066 9.014010 4.064677 5.629939 7.986968 38 H 7.934536 10.162884 5.829269 3.481240 8.949070 39 H 6.423533 8.422806 4.885462 3.489173 7.218264 40 H 4.956461 7.009259 2.516507 5.645483 6.002661 41 H 4.171942 4.369175 4.965578 10.742128 4.488152 42 H 7.118762 6.145658 8.283990 14.920324 7.092726 43 H 6.718097 6.092194 7.418916 14.651722 6.987204 44 H 3.258628 3.980216 4.047894 10.876153 4.126665 45 H 2.498852 4.184257 2.707358 9.113856 3.734396 46 H 5.558832 6.826611 3.001829 9.651603 6.543987 47 H 6.598328 7.857171 3.481903 10.559354 7.678429 48 H 6.055814 6.867390 4.185984 11.332491 6.925118 11 12 13 14 15 11 C 0.000000 12 C 2.527000 0.000000 13 C 3.337733 1.551186 0.000000 14 C 4.772495 2.549444 1.561576 0.000000 15 C 5.837590 3.915451 2.551962 1.533681 0.000000 16 C 5.429532 2.963723 2.519282 1.504747 2.481090 17 C 7.205577 4.779059 4.814644 3.914839 4.673323 18 C 6.615408 4.347328 4.261663 3.670851 4.356968 19 C 10.200171 8.875837 8.898017 8.913470 9.277142 20 C 7.285131 5.302662 5.265116 4.932095 5.492478 21 C 8.276190 6.340002 6.504833 6.140198 6.780175 22 C 9.125551 7.406061 7.564964 7.335130 7.894844 23 C 9.094432 7.587083 7.595566 7.531961 7.942697 24 C 8.198496 6.743392 6.565638 6.588204 6.881374 25 C 7.248136 5.556651 5.315943 5.229152 5.571969 26 C 3.243371 2.506198 1.523357 2.534251 3.004467 27 C 3.595261 3.563597 2.533119 3.624896 3.676197 28 C 4.251166 4.694359 3.803167 4.770701 4.681863 29 C 4.595546 5.048794 4.342199 5.121180 5.129566 30 C 4.319634 4.365256 3.839218 4.415979 4.670635 31 C 3.653326 3.091503 2.552736 3.115949 3.636245 32 H 3.126881 4.449058 5.182600 6.590645 7.553384 33 H 1.080623 2.863788 3.529014 4.846302 5.856817 34 H 4.234386 2.613803 1.930368 2.537362 3.129740 35 H 4.925010 2.759076 2.164561 1.092138 2.157321 36 H 8.136027 5.741486 5.874873 4.952240 5.672083 37 H 8.544951 6.500938 6.797210 6.304604 7.055198 38 H 9.969408 8.268883 8.527301 8.267198 8.874955 39 H 8.423816 7.195567 6.904835 7.063500 7.222988 40 H 6.688128 5.068213 4.596440 4.601255 4.795787 41 H 3.854448 3.806749 2.729734 3.872465 3.824260 42 H 5.421777 6.093549 5.424724 6.173318 6.098311 43 H 4.992241 5.040303 4.682500 5.083764 5.383471 44 H 2.754751 1.090380 2.183266 2.829935 4.241474 45 H 3.310727 1.089516 2.178025 2.738455 4.173411 46 H 5.968815 4.192411 2.757263 2.160582 1.090795 47 H 6.807450 4.716646 3.506333 2.174203 1.092138 48 H 5.821554 4.242844 2.819333 2.172590 1.091460 16 17 18 19 20 16 C 0.000000 17 C 2.432068 0.000000 18 C 2.227626 1.363752 0.000000 19 C 7.734257 6.611483 5.701385 0.000000 20 C 3.594668 2.534788 1.472657 4.228843 0.000000 21 C 4.717502 3.032000 2.501211 3.717846 1.398035 22 C 5.970988 4.407152 3.771535 2.452536 2.418343 23 C 6.316244 5.201630 4.266668 1.434737 2.794110 24 C 5.532520 4.934031 3.760210 2.454322 2.417461 25 C 4.150911 3.753703 2.484141 3.720407 1.397456 26 C 3.861854 6.241499 5.752812 10.275449 6.755555 27 C 4.882408 7.248540 6.572972 10.541226 7.388774 28 C 6.133347 8.535684 7.923309 11.882608 8.769129 29 C 6.572212 8.977417 8.550877 12.909941 9.546314 30 C 5.856639 8.191181 7.943481 12.702664 9.071968 31 C 4.511815 6.828760 6.585249 11.450202 7.735323 32 H 6.712445 7.885496 6.947319 8.612646 6.977383 33 H 5.715541 7.634400 7.176265 11.132689 7.997010 34 H 2.506789 4.245706 3.223271 7.080017 3.803039 35 H 2.120310 4.264652 4.329229 9.791657 5.697410 36 H 3.491161 1.079136 2.201764 6.600135 2.930253 37 H 4.822732 2.746741 2.723812 4.583483 2.156469 38 H 6.860457 5.074373 4.646203 2.668812 3.401973 39 H 6.173664 5.871656 4.629627 2.672152 3.400714 40 H 3.766826 4.017507 2.680124 4.594816 2.145567 41 H 4.913794 7.165294 6.316008 9.799815 6.946390 42 H 7.637649 10.044857 9.628895 13.930933 10.618830 43 H 6.489633 8.734109 8.628234 13.579010 9.831328 44 H 3.387631 5.140863 4.977342 9.791958 6.072740 45 H 2.551176 3.916688 3.491272 8.029901 4.408321 46 H 2.762114 4.798128 4.201279 8.592642 5.102424 47 H 2.691752 4.484051 4.406599 9.454844 5.599632 48 H 3.434632 5.705738 5.410531 10.252460 6.537121 21 22 23 24 25 21 C 0.000000 22 C 1.383526 0.000000 23 C 2.406313 1.397452 0.000000 24 C 2.780710 2.417899 1.396669 0.000000 25 C 2.407956 2.782590 2.407466 1.384427 0.000000 26 C 8.018331 9.055442 9.012018 7.910144 6.704697 27 C 8.710381 9.616211 9.375857 8.161975 7.080595 28 C 10.091263 10.999530 10.739807 9.507797 8.448684 29 C 10.828857 11.836162 11.704753 10.530153 9.390714 30 C 10.287978 11.393511 11.423711 10.343907 9.117626 31 C 8.929120 10.056854 10.143772 9.112434 7.855532 32 H 7.752664 8.158128 7.841057 7.064683 6.600992 33 H 9.017593 9.952301 9.977129 9.062399 8.031064 34 H 5.124598 6.000686 5.831297 4.710075 3.536110 35 H 6.794147 8.060518 8.387146 7.530923 6.159204 36 H 2.930125 4.248281 5.262637 5.268978 4.272442 37 H 1.084304 2.133005 3.384573 3.864743 3.394517 38 H 2.146787 1.083862 2.151638 3.398577 3.866409 39 H 3.864567 3.398782 2.151016 1.083873 2.146649 40 H 3.387729 3.865493 3.390683 2.143022 1.082925 41 H 8.287726 9.079070 8.705793 7.438086 6.457975 42 H 11.907202 12.903928 12.745283 11.551469 10.433367 43 H 10.997973 12.155746 12.271466 11.240333 9.981807 44 H 7.028242 8.171715 8.475583 7.702143 6.480086 45 H 5.345952 6.433224 6.720974 6.000974 4.821258 46 H 6.456405 7.442935 7.321323 6.164469 4.934620 47 H 6.797187 7.952935 8.105231 7.137879 5.825367 48 H 7.839155 8.940853 8.940491 7.828771 6.547476 26 27 28 29 30 26 C 0.000000 27 C 1.391529 0.000000 28 C 2.401707 1.384254 0.000000 29 C 2.819213 2.426319 1.383704 0.000000 30 C 2.439944 2.785376 2.380262 1.389161 0.000000 31 C 1.392017 2.375617 2.715932 2.388292 1.381766 32 H 5.610163 5.565096 6.392052 7.179585 7.215114 33 H 3.048037 3.476408 3.861651 3.901149 3.513346 34 H 3.201450 3.616515 5.000383 5.879950 5.636822 35 H 2.747963 4.026019 4.976935 5.027997 4.073764 36 H 7.295824 8.323634 9.605342 10.016403 9.185962 37 H 8.316970 9.147945 10.512059 11.134065 10.469395 38 H 10.031576 10.637059 12.020659 12.826174 12.337244 39 H 8.134802 8.203121 9.499264 10.616230 10.571173 40 H 5.888388 6.149255 7.498320 8.492078 8.311381 41 H 2.144461 1.081195 2.144963 3.400255 3.866426 42 H 3.901831 3.398336 2.140343 1.082990 2.165554 43 H 3.404227 3.867961 3.379495 2.166353 1.083308 44 H 2.716004 3.950893 4.873688 4.922657 3.995291 45 H 3.454156 4.478030 5.691928 6.105047 5.400075 46 H 3.322092 3.666348 4.767043 5.479515 5.256155 47 H 4.013808 4.736209 5.662456 5.994916 5.442149 48 H 2.673631 3.195311 3.950731 4.279397 3.900417 31 32 33 34 35 31 C 0.000000 32 H 6.480670 0.000000 33 H 3.058006 4.158257 0.000000 34 H 4.434810 4.819251 4.823156 0.000000 35 H 2.805414 7.114871 4.798562 3.531810 0.000000 36 H 7.827124 8.694735 8.573506 5.281970 5.212011 37 H 9.091250 8.246720 9.221730 5.660951 6.805614 38 H 10.986972 8.921558 10.800796 7.025094 8.930316 39 H 9.413499 7.081156 9.311299 4.983573 8.068574 40 H 7.105104 6.231675 7.429505 2.742714 5.614512 41 H 3.363446 5.188294 4.016703 3.179204 4.515515 42 H 3.384255 7.956596 4.663310 6.931697 6.036223 43 H 2.129940 8.015894 4.063914 6.553087 4.538588 44 H 2.768827 5.161279 2.726521 3.613980 2.597043 45 H 4.081848 4.580981 3.807192 2.519465 3.045147 46 H 4.260187 7.276928 6.141710 2.688390 3.057308 47 H 4.449803 8.513709 6.801278 3.946075 2.525872 48 H 3.101969 7.811564 5.675064 3.787636 2.476137 36 37 38 39 40 36 H 0.000000 37 H 2.317987 0.000000 38 H 4.714489 2.460444 0.000000 39 H 6.281298 4.948549 4.291441 0.000000 40 H 4.738557 4.288189 4.949321 2.475082 0.000000 41 H 8.240807 8.837318 10.122534 7.374822 5.479706 42 H 11.079780 12.216966 13.898340 11.597516 9.515586 43 H 9.679029 11.093831 13.066429 11.522074 9.219892 44 H 6.038324 7.046232 8.979337 8.212512 6.039042 45 H 4.827008 5.459087 7.255470 6.568311 4.508442 46 H 5.807620 6.889324 8.469322 6.390386 4.051086 47 H 5.374454 6.981642 8.884946 7.555337 5.161581 48 H 6.702295 8.115998 9.931287 8.094346 5.706650 41 42 43 44 45 41 H 0.000000 42 H 4.279873 0.000000 43 H 4.949096 2.532569 0.000000 44 H 4.442410 5.919180 4.468182 0.000000 45 H 4.561754 7.160391 6.040591 1.773892 0.000000 46 H 3.501368 6.440970 6.091472 4.753340 4.375778 47 H 4.900777 6.915841 6.024302 4.939772 4.827247 48 H 3.545666 5.181083 4.602621 4.435578 4.737589 46 47 48 46 H 0.000000 47 H 1.776618 0.000000 48 H 1.770927 1.771482 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2337963 0.0734761 0.0655790 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3130.7851526496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3130.7440584769 Hartrees. 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-44707.chk" B after Tr= -0.002180 -0.000313 0.000250 Rot= 1.000000 0.000011 -0.000009 0.000067 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RCAM-B3LYP) = -1794.79826909 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009589 0.000058984 0.000030024 2 9 0.000010816 0.000018115 -0.000019737 3 9 0.000013169 -0.000002572 0.000005639 4 8 0.000011772 0.000139230 -0.000087015 5 7 -0.000091215 -0.000078654 -0.000129948 6 7 0.000027197 0.000034013 0.000064275 7 7 -0.000015618 -0.000057789 -0.000013524 8 7 -0.000048181 0.000004272 0.000027808 9 7 -0.000005251 0.000005663 -0.000006022 10 6 0.000040697 -0.000014292 0.000028303 11 6 -0.000035770 0.000017880 0.000007274 12 6 -0.000004603 -0.000120462 -0.000038817 13 6 0.000044158 0.000046536 0.000074237 14 6 -0.000046368 0.000081449 -0.000053559 15 6 0.000032533 0.000097523 0.000046825 16 6 0.000123151 -0.000081134 -0.000037281 17 6 0.000010427 -0.000089166 -0.000036890 18 6 0.000044629 0.000060267 0.000011332 19 6 -0.000007079 0.000000339 -0.000005855 20 6 -0.000007568 -0.000012540 -0.000003218 21 6 0.000006679 -0.000004236 0.000010645 22 6 -0.000029671 0.000014993 -0.000011413 23 6 0.000024271 -0.000011929 0.000000530 24 6 -0.000011457 0.000005797 -0.000006805 25 6 -0.000013960 0.000014134 0.000020020 26 6 0.000044951 -0.000064614 0.000085982 27 6 0.000006917 -0.000001833 -0.000002398 28 6 -0.000006910 -0.000012973 0.000035665 29 6 0.000005681 -0.000000125 0.000010602 30 6 -0.000016794 -0.000016677 0.000023347 31 6 -0.000052993 -0.000026982 -0.000008045 32 1 0.000009159 -0.000007583 -0.000000803 33 1 0.000014873 0.000013553 -0.000001799 34 1 -0.000057101 0.000020473 -0.000024629 35 1 -0.000016948 -0.000010842 -0.000021531 36 1 -0.000019540 0.000008741 -0.000010143 37 1 0.000005128 -0.000002759 0.000015880 38 1 -0.000008325 0.000003431 0.000002506 39 1 0.000002583 -0.000000511 -0.000007439 40 1 0.000009473 0.000003458 -0.000014115 41 1 0.000003213 -0.000006147 0.000022855 42 1 -0.000011402 0.000005524 0.000006771 43 1 0.000007820 0.000002664 -0.000002405 44 1 -0.000031224 -0.000024558 0.000013005 45 1 0.000042609 -0.000011292 -0.000018093 46 1 0.000008253 -0.000003622 0.000013823 47 1 -0.000018484 -0.000007706 0.000013909 48 1 -0.000003285 0.000013958 -0.000009773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139230 RMS 0.000037841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000252421 RMS 0.000037956 Search for a local minimum. Step number 7 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 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= -5.84D-06 DEPred=-5.92D-06 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-02 DXNew= 6.6477D-01 7.6689D-02 Trust test= 9.87D-01 RLast= 2.56D-02 DXMaxT set to 3.95D-01 ITU= 1 0 1 1 0 0 0 Eigenvalues --- 0.00273 0.00302 0.00549 0.00683 0.01029 Eigenvalues --- 0.01067 0.01115 0.01337 0.01449 0.01617 Eigenvalues --- 0.01626 0.01628 0.01794 0.01812 0.02050 Eigenvalues --- 0.02121 0.02128 0.02177 0.02183 0.02195 Eigenvalues --- 0.02212 0.02213 0.02225 0.02235 0.02238 Eigenvalues --- 0.02243 0.02263 0.02267 0.02281 0.02296 Eigenvalues --- 0.02298 0.02309 0.02384 0.02463 0.02509 Eigenvalues --- 0.02575 0.02672 0.03381 0.04479 0.04716 Eigenvalues --- 0.05135 0.05509 0.05545 0.05629 0.05833 Eigenvalues --- 0.06085 0.06955 0.08179 0.09549 0.12806 Eigenvalues --- 0.15392 0.15972 0.15996 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16013 0.16031 0.16528 0.17402 Eigenvalues --- 0.18849 0.19269 0.21481 0.22001 0.22382 Eigenvalues --- 0.22969 0.23042 0.23460 0.23675 0.23848 Eigenvalues --- 0.23872 0.24239 0.24378 0.24794 0.24950 Eigenvalues --- 0.24999 0.25000 0.25014 0.25061 0.25222 Eigenvalues --- 0.26594 0.28049 0.28458 0.29197 0.30358 Eigenvalues --- 0.30946 0.32560 0.33145 0.34554 0.34662 Eigenvalues --- 0.34679 0.34722 0.34964 0.35152 0.35460 Eigenvalues --- 0.35474 0.35532 0.35538 0.35581 0.35622 Eigenvalues --- 0.35690 0.35823 0.35928 0.35934 0.36110 Eigenvalues --- 0.38892 0.40288 0.40827 0.42193 0.42779 Eigenvalues --- 0.43394 0.43926 0.46038 0.46064 0.46312 Eigenvalues --- 0.46989 0.47091 0.47300 0.47382 0.47879 Eigenvalues --- 0.48252 0.48409 0.48816 0.50680 0.51894 Eigenvalues --- 0.52857 0.53152 0.54261 0.56905 0.59062 Eigenvalues --- 0.62613 0.64989 1.29992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.09828412D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13088 0.06406 -0.09224 -0.08725 0.01272 RFO-DIIS coefs: 0.00631 -0.03449 Iteration 1 RMS(Cart)= 0.00274339 RMS(Int)= 0.00000245 Iteration 2 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28300 0.00000 -0.00004 0.00003 -0.00001 3.28299 R2 3.25243 -0.00002 -0.00004 -0.00011 -0.00015 3.25228 R3 2.56808 -0.00001 -0.00002 -0.00003 -0.00005 2.56803 R4 2.53435 0.00001 -0.00001 0.00002 0.00001 2.53436 R5 2.65113 -0.00015 0.00013 -0.00031 -0.00018 2.65095 R6 1.84002 -0.00002 -0.00001 -0.00002 -0.00003 1.83999 R7 2.55389 0.00008 -0.00003 0.00014 0.00011 2.55400 R8 2.54573 -0.00001 0.00003 -0.00001 0.00002 2.54575 R9 2.72676 -0.00009 -0.00006 -0.00016 -0.00021 2.72654 R10 2.48942 -0.00002 -0.00002 -0.00005 -0.00006 2.48936 R11 2.56828 0.00001 0.00000 -0.00002 -0.00002 2.56826 R12 2.48544 0.00001 -0.00003 -0.00000 -0.00003 2.48542 R13 2.45433 -0.00003 0.00001 0.00001 0.00001 2.45434 R14 2.60922 -0.00002 -0.00002 0.00001 -0.00001 2.60921 R15 2.18568 -0.00001 0.00000 -0.00000 0.00000 2.18568 R16 2.04179 0.00001 -0.00000 0.00002 0.00002 2.04181 R17 2.04208 -0.00000 0.00001 -0.00000 0.00001 2.04209 R18 2.93132 -0.00025 0.00013 -0.00074 -0.00060 2.93071 R19 2.06052 0.00000 -0.00002 0.00005 0.00004 2.06056 R20 2.05889 -0.00002 0.00005 -0.00005 -0.00001 2.05888 R21 2.95095 -0.00012 -0.00021 -0.00006 -0.00026 2.95069 R22 2.87873 -0.00018 0.00010 -0.00053 -0.00043 2.87830 R23 2.89824 -0.00012 0.00006 -0.00030 -0.00024 2.89799 R24 2.84356 -0.00002 -0.00014 0.00018 0.00005 2.84361 R25 2.06384 0.00001 0.00006 0.00003 0.00009 2.06393 R26 2.06130 0.00001 -0.00001 0.00003 0.00002 2.06132 R27 2.06384 0.00002 -0.00003 0.00006 0.00004 2.06388 R28 2.06256 0.00001 -0.00001 0.00003 0.00002 2.06258 R29 2.57712 -0.00001 0.00004 -0.00006 -0.00002 2.57710 R30 2.03927 -0.00000 -0.00001 -0.00001 -0.00001 2.03926 R31 2.78292 -0.00003 0.00004 -0.00002 0.00002 2.78293 R32 2.71126 -0.00002 0.00002 -0.00002 -0.00001 2.71125 R33 2.64190 0.00001 -0.00000 0.00002 0.00002 2.64192 R34 2.64081 -0.00002 0.00000 -0.00005 -0.00005 2.64076 R35 2.61449 -0.00003 0.00001 -0.00006 -0.00005 2.61444 R36 2.04904 0.00000 -0.00000 0.00000 0.00000 2.04904 R37 2.64080 0.00002 -0.00001 0.00004 0.00003 2.64083 R38 2.04820 0.00000 -0.00000 0.00001 0.00000 2.04821 R39 2.63932 -0.00000 -0.00000 -0.00000 -0.00000 2.63932 R40 2.61619 -0.00002 0.00001 -0.00004 -0.00003 2.61616 R41 2.04822 0.00001 -0.00000 0.00001 0.00001 2.04823 R42 2.04643 0.00002 -0.00001 0.00004 0.00002 2.04645 R43 2.62961 -0.00004 0.00003 -0.00005 -0.00002 2.62959 R44 2.63053 0.00001 -0.00003 0.00003 0.00000 2.63053 R45 2.61586 -0.00005 0.00003 -0.00009 -0.00005 2.61581 R46 2.04316 0.00001 -0.00000 0.00006 0.00005 2.04322 R47 2.61482 0.00001 0.00000 0.00003 0.00003 2.61485 R48 2.62513 0.00000 0.00000 0.00001 0.00001 2.62514 R49 2.04656 -0.00001 0.00001 -0.00001 0.00000 2.04656 R50 2.61116 -0.00003 0.00002 -0.00005 -0.00004 2.61112 R51 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55985 -0.00000 -0.00008 0.00011 0.00002 1.55987 A2 1.87182 -0.00011 0.00018 -0.00059 -0.00041 1.87142 A3 1.91148 -0.00001 0.00004 -0.00005 -0.00001 1.91147 A4 2.10317 -0.00006 -0.00007 -0.00024 -0.00033 2.10285 A5 2.26554 0.00006 -0.00007 0.00032 0.00023 2.26577 A6 1.78728 0.00002 -0.00004 0.00011 0.00008 1.78735 A7 1.78753 0.00005 0.00001 0.00018 0.00018 1.78771 A8 1.96246 0.00001 -0.00015 0.00012 -0.00003 1.96243 A9 2.01005 -0.00004 0.00002 -0.00015 -0.00013 2.00993 A10 2.12360 0.00002 -0.00000 0.00006 0.00006 2.12366 A11 2.14951 0.00002 -0.00002 0.00009 0.00007 2.14958 A12 1.92838 -0.00003 -0.00004 -0.00007 -0.00011 1.92827 A13 2.14277 0.00003 -0.00002 0.00023 0.00020 2.14297 A14 2.21204 -0.00001 0.00007 -0.00016 -0.00009 2.21194 A15 1.95373 -0.00022 -0.00008 -0.00064 -0.00072 1.95301 A16 1.91000 0.00011 -0.00004 0.00056 0.00052 1.91051 A17 1.85457 0.00004 0.00010 -0.00026 -0.00016 1.85441 A18 1.92445 0.00004 0.00001 0.00011 0.00012 1.92457 A19 1.91814 0.00005 0.00006 0.00008 0.00014 1.91828 A20 1.90115 -0.00002 -0.00004 0.00016 0.00012 1.90127 A21 1.91845 -0.00004 0.00002 -0.00008 -0.00006 1.91839 A22 1.92499 0.00008 -0.00032 0.00070 0.00037 1.92537 A23 1.86640 -0.00007 0.00040 -0.00107 -0.00067 1.86573 A24 1.91943 -0.00003 -0.00020 0.00008 -0.00012 1.91931 A25 1.90590 0.00008 -0.00004 0.00030 0.00026 1.90616 A26 1.92794 -0.00002 0.00016 0.00004 0.00020 1.92815 A27 1.93849 -0.00003 -0.00001 -0.00016 -0.00018 1.93832 A28 1.92818 -0.00002 -0.00059 0.00050 -0.00009 1.92809 A29 1.88496 0.00003 0.00017 0.00018 0.00035 1.88531 A30 1.91082 0.00001 0.00005 -0.00018 -0.00013 1.91069 A31 1.90824 -0.00001 0.00019 -0.00032 -0.00014 1.90810 A32 1.89233 0.00001 0.00021 -0.00002 0.00019 1.89252 A33 1.91406 -0.00001 0.00003 0.00006 0.00009 1.91415 A34 1.93147 -0.00001 -0.00004 -0.00012 -0.00016 1.93131 A35 1.92994 -0.00001 -0.00000 0.00003 0.00003 1.92996 A36 1.90155 0.00001 0.00003 -0.00005 -0.00002 1.90153 A37 1.89347 0.00001 -0.00000 0.00011 0.00010 1.89357 A38 1.89263 0.00001 -0.00001 -0.00002 -0.00003 1.89260 A39 1.98385 -0.00001 0.00016 -0.00018 -0.00002 1.98383 A40 2.13830 -0.00006 0.00016 -0.00045 -0.00029 2.13800 A41 2.16091 0.00007 -0.00030 0.00062 0.00032 2.16123 A42 1.92854 0.00000 0.00003 -0.00003 0.00001 1.92855 A43 2.11546 -0.00002 -0.00002 -0.00016 -0.00019 2.11527 A44 2.23890 0.00002 -0.00001 0.00022 0.00021 2.23911 A45 1.99000 -0.00000 0.00004 -0.00004 0.00000 1.99000 A46 2.08299 -0.00000 -0.00006 0.00007 0.00001 2.08300 A47 2.21014 0.00001 0.00002 -0.00004 -0.00002 2.21012 A48 2.11528 0.00002 0.00002 0.00007 0.00008 2.11536 A49 2.09198 -0.00004 0.00002 -0.00008 -0.00006 2.09192 A50 2.07593 0.00001 -0.00003 0.00001 -0.00002 2.07591 A51 2.10804 -0.00001 0.00003 -0.00002 0.00001 2.10804 A52 2.09601 0.00002 -0.00000 0.00011 0.00010 2.09612 A53 2.07895 -0.00001 -0.00002 -0.00009 -0.00011 2.07884 A54 2.09139 -0.00000 -0.00000 0.00001 0.00001 2.09140 A55 2.10221 -0.00001 0.00001 -0.00005 -0.00004 2.10217 A56 2.08955 0.00001 -0.00001 0.00003 0.00002 2.08958 A57 2.09400 0.00000 0.00000 0.00002 0.00002 2.09402 A58 2.09748 -0.00000 0.00001 0.00000 0.00001 2.09749 A59 2.09171 -0.00000 -0.00002 -0.00002 -0.00004 2.09167 A60 2.09290 -0.00000 0.00001 0.00000 0.00002 2.09291 A61 2.08967 0.00001 -0.00001 0.00003 0.00001 2.08968 A62 2.10062 -0.00000 -0.00000 -0.00003 -0.00003 2.10059 A63 2.10635 0.00000 0.00001 0.00001 0.00002 2.10637 A64 2.08091 0.00000 -0.00002 0.00003 0.00001 2.08091 A65 2.09592 -0.00001 0.00001 -0.00004 -0.00003 2.09589 A66 2.10530 -0.00011 0.00019 -0.00048 -0.00029 2.10502 A67 2.13228 0.00006 -0.00015 0.00033 0.00018 2.13246 A68 2.04514 0.00005 -0.00003 0.00015 0.00012 2.04526 A69 2.09124 -0.00001 0.00000 -0.00004 -0.00004 2.09120 A70 2.09013 -0.00001 0.00007 -0.00015 -0.00008 2.09005 A71 2.10177 0.00002 -0.00007 0.00019 0.00011 2.10188 A72 2.07174 -0.00001 0.00000 -0.00002 -0.00002 2.07172 A73 2.07405 0.00002 -0.00001 0.00008 0.00007 2.07412 A74 2.13739 -0.00001 0.00001 -0.00006 -0.00005 2.13734 A75 2.06433 0.00002 -0.00001 0.00007 0.00006 2.06439 A76 2.09248 0.00001 -0.00003 0.00008 0.00004 2.09252 A77 2.12637 -0.00002 0.00005 -0.00015 -0.00010 2.12627 A78 2.07805 -0.00000 -0.00000 0.00001 0.00001 2.07806 A79 2.12728 -0.00000 0.00004 -0.00007 -0.00004 2.12724 A80 2.07786 0.00001 -0.00003 0.00006 0.00003 2.07789 A81 2.07972 0.00005 -0.00010 0.00015 0.00005 2.07976 A82 2.05322 -0.00001 0.00007 -0.00002 0.00006 2.05327 A83 2.15022 -0.00004 0.00003 -0.00014 -0.00010 2.15012 A84 3.13949 0.00000 -0.00002 0.00011 0.00009 3.13958 A85 3.14461 -0.00000 0.00000 -0.00020 -0.00020 3.14441 D1 -0.00023 -0.00004 -0.00041 -0.00094 -0.00135 -0.00158 D2 3.12443 -0.00002 0.00051 -0.00131 -0.00080 3.12362 D3 0.00698 0.00004 0.00024 0.00139 0.00163 0.00861 D4 -3.11122 0.00001 0.00018 0.00020 0.00038 -3.11083 D5 1.15785 -0.00001 -0.00096 0.00122 0.00025 1.15810 D6 -0.96144 0.00001 -0.00053 0.00072 0.00020 -0.96124 D7 -3.05843 0.00003 -0.00078 0.00092 0.00014 -3.05829 D8 0.00915 -0.00002 0.00073 -0.00141 -0.00068 0.00846 D9 3.07551 -0.00003 -0.00092 -0.00103 -0.00196 3.07355 D10 -0.01134 0.00003 -0.00073 0.00154 0.00081 -0.01052 D11 3.13145 0.00000 0.00005 0.00050 0.00056 3.13201 D12 -3.06854 0.00004 0.00113 0.00115 0.00228 -3.06626 D13 0.07425 0.00001 0.00191 0.00012 0.00203 0.07628 D14 -1.58739 -0.00000 -0.00044 -0.00088 -0.00132 -1.58871 D15 2.55686 0.00002 -0.00037 -0.00098 -0.00135 2.55552 D16 0.50671 -0.00004 -0.00035 -0.00132 -0.00167 0.50504 D17 1.46186 -0.00001 -0.00247 -0.00045 -0.00291 1.45895 D18 -0.67707 0.00001 -0.00240 -0.00054 -0.00294 -0.68001 D19 -2.72723 -0.00005 -0.00238 -0.00088 -0.00326 -2.73048 D20 -0.00437 0.00001 -0.00052 0.00088 0.00036 -0.00401 D21 3.13054 0.00002 -0.00031 0.00071 0.00041 3.13094 D22 -0.00213 0.00001 0.00011 -0.00000 0.00011 -0.00202 D23 -3.13692 0.00000 -0.00011 0.00017 0.00006 -3.13686 D24 0.00797 -0.00002 0.00037 -0.00092 -0.00055 0.00742 D25 -3.13488 0.00001 -0.00045 0.00017 -0.00028 -3.13516 D26 -0.00660 0.00002 0.00047 0.00022 0.00069 -0.00591 D27 -3.13100 0.00001 -0.00048 0.00061 0.00014 -3.13087 D28 0.01231 0.00002 -0.00028 0.00090 0.00062 0.01293 D29 -3.14011 0.00000 -0.00021 0.00006 -0.00015 -3.14026 D30 0.89014 -0.00006 0.00080 -0.00108 -0.00028 0.88987 D31 3.01276 -0.00001 0.00029 -0.00022 0.00007 3.01283 D32 -1.15224 -0.00000 0.00034 0.00008 0.00042 -1.15182 D33 3.02082 -0.00004 0.00070 -0.00073 -0.00003 3.02079 D34 -1.13975 0.00001 0.00019 0.00013 0.00032 -1.13943 D35 0.97844 0.00002 0.00023 0.00043 0.00066 0.97911 D36 -1.16637 -0.00001 0.00070 -0.00041 0.00029 -1.16608 D37 0.95625 0.00004 0.00018 0.00046 0.00064 0.95688 D38 3.07444 0.00005 0.00023 0.00075 0.00098 3.07542 D39 -1.01635 0.00001 -0.00079 0.00023 -0.00056 -1.01691 D40 1.10758 -0.00001 -0.00115 0.00024 -0.00091 1.10667 D41 -3.10868 0.00002 -0.00112 0.00061 -0.00051 -3.10920 D42 -3.13505 0.00003 -0.00048 -0.00017 -0.00065 -3.13570 D43 -1.01113 0.00001 -0.00084 -0.00016 -0.00100 -1.01212 D44 1.05580 0.00004 -0.00081 0.00021 -0.00060 1.05520 D45 1.04318 -0.00004 -0.00040 -0.00063 -0.00103 1.04215 D46 -3.11608 -0.00006 -0.00076 -0.00062 -0.00137 -3.11745 D47 -1.04916 -0.00003 -0.00073 -0.00025 -0.00098 -1.05014 D48 -0.03105 0.00002 -0.00068 0.00017 -0.00050 -0.03156 D49 -3.13904 0.00001 -0.00079 -0.00009 -0.00088 -3.13992 D50 2.04401 -0.00003 -0.00045 -0.00037 -0.00081 2.04319 D51 -1.06398 -0.00003 -0.00056 -0.00063 -0.00119 -1.06517 D52 -2.12616 -0.00003 -0.00062 -0.00005 -0.00067 -2.12683 D53 1.04904 -0.00003 -0.00073 -0.00031 -0.00104 1.04800 D54 0.99176 -0.00001 -0.00012 0.00004 -0.00008 0.99168 D55 3.09009 -0.00002 -0.00010 -0.00006 -0.00016 3.08993 D56 -1.09558 -0.00002 -0.00013 -0.00015 -0.00028 -1.09587 D57 -1.14227 0.00002 0.00060 -0.00037 0.00023 -1.14203 D58 0.95606 0.00001 0.00063 -0.00047 0.00016 0.95622 D59 3.05357 0.00001 0.00059 -0.00056 0.00003 3.05361 D60 3.07018 0.00000 0.00020 -0.00004 0.00016 3.07034 D61 -1.11467 -0.00000 0.00023 -0.00014 0.00008 -1.11459 D62 0.98284 -0.00000 0.00019 -0.00023 -0.00004 0.98280 D63 2.38839 0.00003 0.00073 0.00074 0.00147 2.38986 D64 -0.77188 0.00004 0.00176 0.00031 0.00208 -0.76980 D65 -1.75462 -0.00001 0.00036 0.00074 0.00110 -1.75351 D66 1.36830 0.00000 0.00139 0.00032 0.00171 1.37001 D67 0.32596 -0.00001 0.00074 0.00024 0.00098 0.32694 D68 -2.83430 0.00000 0.00177 -0.00019 0.00158 -2.83272 D69 -0.01222 -0.00005 -0.00004 -0.00158 -0.00162 -0.01384 D70 3.14114 -0.00003 -0.00012 -0.00067 -0.00079 3.14035 D71 3.10388 -0.00000 0.00002 -0.00030 -0.00027 3.10361 D72 -0.02595 0.00001 -0.00005 0.00062 0.00056 -0.02538 D73 2.85049 0.00001 0.00068 0.00087 0.00156 2.85205 D74 -0.29226 0.00002 0.00064 0.00101 0.00165 -0.29061 D75 -0.30342 -0.00000 0.00076 -0.00008 0.00068 -0.30274 D76 2.83701 0.00000 0.00072 0.00005 0.00077 2.83778 D77 3.12795 0.00000 0.00003 -0.00001 0.00003 3.12797 D78 -0.03460 0.00000 0.00008 0.00001 0.00009 -0.03451 D79 -0.01249 -0.00000 0.00007 -0.00014 -0.00007 -0.01256 D80 3.10814 -0.00000 0.00012 -0.00012 -0.00000 3.10814 D81 -3.13115 -0.00000 -0.00003 0.00002 -0.00001 -3.13116 D82 0.00528 0.00000 -0.00005 0.00003 -0.00002 0.00526 D83 0.00931 0.00000 -0.00007 0.00015 0.00008 0.00939 D84 -3.13745 0.00000 -0.00009 0.00016 0.00007 -3.13738 D85 0.00667 0.00000 -0.00003 0.00004 0.00001 0.00668 D86 3.13840 0.00000 -0.00000 0.00003 0.00003 3.13843 D87 -3.11418 0.00000 -0.00007 0.00001 -0.00006 -3.11423 D88 0.01756 0.00000 -0.00004 0.00000 -0.00004 0.01752 D89 3.14113 -0.00000 -0.00002 -0.00002 -0.00004 3.14109 D90 0.00248 0.00000 -0.00003 0.00006 0.00003 0.00251 D91 0.00932 -0.00000 -0.00005 -0.00001 -0.00006 0.00926 D92 -3.12933 0.00000 -0.00005 0.00007 0.00002 -3.12931 D93 3.13892 0.00000 0.00003 0.00003 0.00006 3.13898 D94 -0.00105 0.00000 0.00002 0.00002 0.00003 -0.00102 D95 -0.00562 -0.00000 0.00004 -0.00005 -0.00002 -0.00563 D96 3.13759 -0.00000 0.00003 -0.00007 -0.00004 3.13755 D97 -0.00035 -0.00000 0.00001 -0.00005 -0.00004 -0.00039 D98 -3.13674 -0.00000 0.00004 -0.00006 -0.00003 -3.13676 D99 3.13961 -0.00000 0.00002 -0.00004 -0.00002 3.13960 D100 0.00323 -0.00000 0.00005 -0.00005 -0.00000 0.00323 D101 -3.11104 -0.00000 -0.00005 -0.00026 -0.00031 -3.11136 D102 0.01941 -0.00001 -0.00004 -0.00025 -0.00029 0.01912 D103 -0.00143 0.00001 0.00006 -0.00001 0.00005 -0.00138 D104 3.12902 0.00000 0.00007 -0.00001 0.00007 3.12909 D105 -0.02481 0.00001 -0.00044 0.00100 0.00056 -0.02425 D106 3.10839 -0.00000 -0.00001 0.00032 0.00031 3.10870 D107 -3.13389 0.00001 -0.00056 0.00076 0.00021 -3.13369 D108 -0.00070 -0.00000 -0.00013 0.00008 -0.00004 -0.00074 D109 -3.14056 -0.00001 0.00005 -0.00017 -0.00012 -3.14068 D110 0.00259 -0.00000 0.00004 -0.00006 -0.00002 0.00257 D111 0.01224 -0.00000 0.00003 -0.00017 -0.00014 0.01211 D112 -3.12779 0.00000 0.00003 -0.00007 -0.00004 -3.12783 D113 -3.14156 0.00000 -0.00009 0.00017 0.00008 -3.14148 D114 -0.00184 0.00000 -0.00003 0.00001 -0.00002 -0.00185 D115 -0.00153 -0.00000 -0.00008 0.00006 -0.00002 -0.00155 D116 3.13819 -0.00000 -0.00002 -0.00009 -0.00011 3.13808 D117 -0.00060 0.00000 0.00002 0.00001 0.00002 -0.00058 D118 3.14148 -0.00000 0.00019 -0.00034 -0.00015 3.14133 D119 -3.14029 0.00000 -0.00004 0.00017 0.00012 -3.14017 D120 0.00179 -0.00000 0.00013 -0.00018 -0.00005 0.00174 D121 3.13505 -0.00001 0.00051 -0.00075 -0.00024 3.13481 D122 0.00173 -0.00000 0.00009 -0.00008 0.00001 0.00174 D123 -0.00702 -0.00000 0.00035 -0.00042 -0.00007 -0.00709 D124 -3.14034 0.00001 -0.00008 0.00025 0.00018 -3.14016 Item Value Threshold Converged? Maximum Force 0.000252 0.000002 NO RMS Force 0.000038 0.000001 NO Maximum Displacement 0.014386 0.000006 NO RMS Displacement 0.002743 0.000004 NO Predicted change in Energy=-1.047147D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.002770 7.879191 6.632354 2 9 0 -2.036654 10.798054 2.859416 3 9 0 2.344187 9.517392 -0.056020 4 8 0 1.068868 8.393754 4.422772 5 7 0 1.131196 11.117507 5.111744 6 7 0 2.112627 10.811512 5.989105 7 7 0 2.801434 12.415372 4.554582 8 7 0 -0.505357 7.374669 6.475123 9 7 0 3.788515 4.378175 12.017267 10 6 0 3.086893 11.615711 5.615767 11 6 0 1.566650 12.068776 4.263042 12 6 0 -0.112788 10.386641 5.120868 13 6 0 -0.073537 9.166005 4.164996 14 6 0 -1.362854 8.304311 4.347280 15 6 0 -1.346057 7.084219 3.418368 16 6 0 -1.492254 7.846265 5.774790 17 6 0 -2.214994 7.208372 8.007623 18 6 0 -0.889826 7.013590 7.751143 19 6 0 3.002096 4.828153 11.298368 20 6 0 0.112487 6.460764 8.677693 21 6 0 -0.127810 6.401944 10.053674 22 6 0 0.813409 5.866122 10.914533 23 6 0 2.023485 5.383906 10.408472 24 6 0 2.277994 5.447985 9.036686 25 6 0 1.328594 5.982494 8.182561 26 6 0 0.039669 9.658059 2.727987 27 6 0 1.156337 9.346607 1.958328 28 6 0 1.258880 9.832299 0.666171 29 6 0 0.284985 10.631298 0.093624 30 6 0 -0.834244 10.950419 0.852088 31 6 0 -0.933632 10.461396 2.140576 32 1 0 4.037239 11.632330 6.129576 33 1 0 0.954677 12.466606 3.466189 34 1 0 0.965181 8.013874 5.313276 35 1 0 -2.224612 8.930442 4.106028 36 1 0 -2.762685 6.977922 8.908427 37 1 0 -1.051903 6.796078 10.461629 38 1 0 0.622644 5.825904 11.980719 39 1 0 3.218698 5.076883 8.646623 40 1 0 1.521209 6.029426 7.117926 41 1 0 1.943287 8.735031 2.377527 42 1 0 0.409431 10.991224 -0.920199 43 1 0 -1.631569 11.571528 0.462141 44 1 0 -0.929111 11.055367 4.846290 45 1 0 -0.261166 10.050139 6.146435 46 1 0 -0.448797 6.492732 3.605246 47 1 0 -2.225013 6.458593 3.588180 48 1 0 -1.342398 7.397967 2.372971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867053 0.000000 3 F 8.718257 5.415869 0.000000 4 O 4.661037 4.227175 4.790468 0.000000 5 N 5.467049 3.900039 5.544141 2.810231 0.000000 6 N 5.931236 5.197274 6.186429 3.064048 1.351518 7 N 7.653944 5.375537 5.464890 4.380933 2.187368 8 N 2.552712 5.209393 7.440900 2.780083 4.306500 9 N 9.347510 12.610061 13.200829 9.010977 10.008305 10 C 7.216580 5.875097 6.092925 3.984554 2.080143 11 C 6.636706 4.070467 5.076261 3.712020 1.347155 12 C 4.113866 2.997446 5.795903 2.419763 1.442825 13 C 4.040316 2.867394 4.877073 1.402822 2.481144 14 C 2.844577 2.981023 5.882412 2.434536 3.836504 15 C 3.702213 3.818628 5.622242 2.924990 5.027098 16 C 1.737285 4.184356 7.176998 2.947379 4.245368 17 C 1.721033 6.278666 9.546730 5.004002 5.904611 18 C 2.542733 6.290181 8.813607 4.101145 5.281391 19 C 8.193836 11.499767 12.302193 7.982776 9.018346 20 C 3.987502 7.568569 9.518467 4.770269 5.953068 21 C 4.706706 8.644467 10.863825 6.091502 6.945812 22 C 6.078876 9.865684 11.663109 6.971166 7.832650 23 C 6.763783 10.138341 11.255850 6.767502 7.856570 24 C 6.291109 9.241109 9.962016 5.606046 6.990264 25 C 4.976075 7.927823 9.022259 4.474108 5.986421 26 C 5.259743 2.372336 3.616806 2.351598 3.000620 27 C 6.426353 3.621305 2.344729 2.643684 3.616732 28 C 7.587597 4.074745 1.341126 4.027104 4.629382 29 C 7.819107 3.614890 2.345952 4.935849 5.112143 30 C 6.895391 2.344860 3.602868 4.786247 4.694203 31 C 5.578995 1.358943 4.057127 3.673359 3.677204 32 H 7.993783 6.948535 6.752850 4.713044 3.121876 33 H 6.835962 3.478549 4.799433 4.185238 2.135200 34 H 4.183628 4.773269 5.743829 0.973682 3.114597 35 H 2.844817 2.253296 6.208146 3.351921 4.129911 36 H 2.459763 7.191040 10.624988 6.066834 6.834711 37 H 4.431970 8.647495 11.382439 6.596820 7.215396 38 H 6.779722 10.723447 12.707238 7.994720 8.685765 39 H 7.114554 9.687222 9.809123 5.784835 7.303572 40 H 4.911598 7.316632 8.019271 3.613656 5.483196 41 H 6.580235 4.508681 2.587463 2.250356 3.716399 42 H 8.852622 4.506233 2.581136 5.977377 6.076284 43 H 7.320183 2.551331 4.504953 5.751279 5.427506 44 H 4.192635 2.289220 6.092003 3.354918 2.078267 45 H 3.530655 3.810016 6.748492 2.735620 2.036795 46 H 4.196241 4.649016 5.509464 2.566230 5.114143 47 H 3.448188 4.404259 6.596517 3.910376 5.940611 48 H 4.596821 3.504171 4.897231 3.317752 5.239707 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 4.347637 6.327087 0.000000 9 N 8.974139 11.011926 7.624412 0.000000 10 C 1.317312 1.359065 5.623983 9.687796 0.000000 11 C 2.204108 1.315225 5.587589 11.144955 2.084771 12 C 2.426277 3.595709 3.325672 9.943950 3.463163 13 C 3.288522 4.356102 2.955003 9.974814 4.253718 14 C 4.589184 5.855347 2.475329 10.038916 5.689875 15 C 5.697709 6.849369 3.183534 10.374370 6.709249 16 C 4.672664 6.387598 1.298782 8.881592 5.933178 17 C 5.982084 8.012546 2.301971 7.754313 7.297644 18 C 5.152059 7.281666 1.380733 6.857994 6.446211 19 C 8.048604 10.153070 6.484649 1.156610 8.852689 20 C 5.491637 7.725790 2.463385 5.385453 6.692978 21 C 6.401920 8.659203 3.727568 4.825861 7.563907 22 C 7.099627 9.343121 4.870649 3.504463 8.142692 23 C 6.999833 9.182306 5.082264 2.591340 7.933237 24 C 6.171104 8.301068 4.245086 3.508564 7.099144 25 C 5.361471 7.530831 2.866508 4.830116 6.435307 26 C 4.032679 4.308895 4.421759 11.323504 4.632198 27 C 4.394041 4.343293 5.201077 11.523711 4.717281 28 C 5.479175 4.916450 6.549534 12.844994 5.569622 29 C 6.174904 5.423613 7.207899 13.912208 6.270074 30 C 5.923874 5.391911 6.671782 13.755926 6.205688 31 C 4.920715 4.857588 5.338502 12.524107 5.438199 32 H 2.097047 2.149645 6.235564 9.346097 1.080479 33 H 3.231917 2.144233 6.092061 12.106787 3.145005 34 H 3.098412 4.829144 1.980139 8.132220 4.191228 35 H 5.088815 6.132461 3.314949 10.930166 6.140201 36 H 6.854744 8.915226 3.342739 7.703362 8.158937 37 H 6.792748 9.017643 4.065182 5.629911 7.990048 38 H 7.935729 10.164435 5.829464 3.481378 8.950252 39 H 6.416523 8.412629 4.885060 3.489144 7.208310 40 H 4.948976 6.999287 2.515917 5.645427 5.992864 41 H 4.169406 4.361295 4.963540 10.738325 4.482449 42 H 7.118402 6.141913 8.282940 14.917393 7.090672 43 H 6.718925 6.091934 7.418756 14.650685 6.987539 44 H 3.258475 3.981416 4.047247 10.874916 4.127271 45 H 2.497866 4.184238 2.706622 9.112505 3.733915 46 H 5.558375 6.822236 3.002866 9.653406 6.541270 47 H 6.597535 7.853809 3.482938 10.561258 7.676153 48 H 6.055239 6.863318 4.186745 11.333925 6.922696 11 12 13 14 15 11 C 0.000000 12 C 2.527044 0.000000 13 C 3.335552 1.550866 0.000000 14 C 4.770774 2.548961 1.561436 0.000000 15 C 5.834650 3.914773 2.551586 1.533552 0.000000 16 C 5.428801 2.963791 2.519109 1.504772 2.480889 17 C 7.207374 4.780588 4.814971 3.914759 4.672443 18 C 6.614834 4.347369 4.261417 3.670968 4.357301 19 C 10.197203 8.874729 8.897274 8.913703 9.278506 20 C 7.283785 5.302289 5.264729 4.932319 5.493318 21 C 8.277415 6.341184 6.505345 6.140624 6.780627 22 C 9.125932 7.406720 7.565194 7.335510 7.895539 23 C 9.091892 7.586157 7.594918 7.532205 7.943956 24 C 8.193202 6.740905 6.564049 6.588240 6.883060 25 C 7.243074 5.554103 5.314277 5.229159 5.573606 26 C 3.240313 2.505984 1.523131 2.534129 3.003583 27 C 3.590302 3.562865 2.532704 3.624885 3.675880 28 C 4.246650 4.693942 3.802769 4.770617 4.681050 29 C 4.592718 5.048887 4.341854 5.120921 5.127962 30 C 4.318521 4.365870 3.839032 4.415618 4.668538 31 C 3.652388 3.092169 2.552660 3.115572 3.634304 32 H 3.127019 4.448816 5.180812 6.588877 7.550883 33 H 1.080627 2.864210 3.526971 4.844788 5.853696 34 H 4.231665 2.613248 1.929997 2.537173 3.129977 35 H 4.924171 2.758662 2.164738 1.092186 2.157145 36 H 8.138767 5.743424 5.875318 4.952060 5.670880 37 H 8.548721 6.503677 6.798628 6.305293 7.055286 38 H 9.971316 8.270354 8.527982 8.267654 8.875415 39 H 8.416152 7.191890 6.902515 7.063375 7.225028 40 H 6.680282 5.063942 4.593597 4.601021 4.797971 41 H 3.848491 3.805414 2.729168 3.872468 3.824697 42 H 5.419064 6.093662 5.424379 6.173072 6.096687 43 H 4.992265 5.041269 4.682429 5.083426 5.381147 44 H 2.756084 1.090399 2.183085 2.829391 4.240615 45 H 3.311038 1.089513 2.177843 2.738355 4.173250 46 H 5.965483 4.191961 2.756905 2.160540 1.090806 47 H 6.804873 4.715951 3.505944 2.173988 1.092157 48 H 5.818195 4.242058 2.819099 2.172504 1.091470 16 17 18 19 20 16 C 0.000000 17 C 2.432036 0.000000 18 C 2.227608 1.363742 0.000000 19 C 7.734216 6.611542 5.701403 0.000000 20 C 3.594670 2.534774 1.472665 4.228854 0.000000 21 C 4.717691 3.031994 2.501285 3.717849 1.398043 22 C 5.971097 4.407152 3.771568 2.452562 2.418335 23 C 6.316220 5.201678 4.266690 1.434733 2.794125 24 C 5.532313 4.934053 3.760163 2.454327 2.417441 25 C 4.150685 3.753718 2.484083 3.720399 1.397432 26 C 3.861658 6.241717 5.752328 10.274017 6.754776 27 C 4.881747 7.247889 6.571641 10.538483 7.386987 28 C 6.132786 8.535204 7.922051 11.879558 8.767323 29 C 6.571959 8.977622 8.550182 12.907575 9.545122 30 C 5.856770 8.192134 7.943468 12.701356 9.071571 31 C 4.512038 6.829809 6.585419 11.449390 7.735200 32 H 6.710847 7.885993 6.945373 8.607251 6.974358 33 H 5.715302 7.636784 7.176240 11.130181 7.996199 34 H 2.506008 4.245215 3.222548 7.079490 3.802439 35 H 2.120509 4.264747 4.329301 9.791682 5.697496 36 H 3.491087 1.079129 2.201858 6.600457 2.930410 37 H 4.823199 2.746800 2.724025 4.583424 2.156540 38 H 6.860627 5.074338 4.646232 2.668877 3.401954 39 H 6.173327 5.871676 4.629545 2.672179 3.400683 40 H 3.766414 4.017548 2.680043 4.594800 2.145559 41 H 4.912661 7.163795 6.313924 9.796233 6.943789 42 H 7.637412 10.045077 9.628178 13.928343 10.617569 43 H 6.490088 8.735664 8.628705 13.578211 9.831426 44 H 3.387858 5.142654 4.977518 9.790910 6.072475 45 H 2.551619 3.918814 3.491552 8.028726 4.408003 46 H 2.761843 4.797137 4.201698 8.594395 5.103507 47 H 2.691437 4.482605 4.406928 9.456639 5.600630 48 H 3.434502 5.704970 5.410851 10.253843 6.537933 21 22 23 24 25 21 C 0.000000 22 C 1.383502 0.000000 23 C 2.406315 1.397467 0.000000 24 C 2.780683 2.417883 1.396667 0.000000 25 C 2.407928 2.782559 2.407460 1.384410 0.000000 26 C 8.018480 9.055220 9.010759 7.907877 6.702498 27 C 8.709461 9.614832 9.373361 8.158464 7.077288 28 C 10.090364 10.998088 10.737097 9.504016 8.445233 29 C 10.828686 11.835465 11.702718 10.526974 9.387833 30 C 10.288676 11.393755 11.422660 10.341686 9.115590 31 C 8.930040 10.057386 10.143153 9.110717 7.853904 32 H 7.752620 8.157086 7.836259 7.056370 6.593342 33 H 9.019250 9.953100 9.975083 9.057740 8.026686 34 H 5.124873 6.000830 5.830760 4.708614 3.534313 35 H 6.794437 8.060731 8.387196 7.530761 6.159042 36 H 2.930172 4.248413 5.262931 5.269308 4.272742 37 H 1.084304 2.132916 3.384533 3.864716 3.394530 38 H 2.146744 1.083864 2.151669 3.398579 3.866380 39 H 3.864544 3.398784 2.151026 1.083877 2.146620 40 H 3.387720 3.865472 3.390675 2.142998 1.082936 41 H 8.285889 9.076769 8.702445 7.433781 6.453892 42 H 11.906973 12.903130 12.743075 11.548099 10.430363 43 H 10.999245 12.156566 12.270925 11.238563 9.980218 44 H 7.029458 8.172407 8.474737 7.699850 6.477807 45 H 5.347301 6.433931 6.719994 5.998392 4.818597 46 H 6.457050 7.443889 7.322948 6.166639 4.936727 47 H 6.797359 7.953520 8.106854 7.140352 5.827790 48 H 7.839674 8.941608 8.941750 7.830375 6.548977 26 27 28 29 30 26 C 0.000000 27 C 1.391519 0.000000 28 C 2.401649 1.384225 0.000000 29 C 2.819086 2.426274 1.383720 0.000000 30 C 2.439859 2.785389 2.380321 1.389166 0.000000 31 C 1.392018 2.375697 2.716015 2.388286 1.381747 32 H 5.607952 5.560884 6.388128 7.177339 7.214446 33 H 3.044687 3.471124 3.856450 3.897568 3.511778 34 H 3.200568 3.615024 4.998851 5.878635 5.635905 35 H 2.748707 4.026987 4.978019 5.028954 4.074500 36 H 7.296174 8.323057 9.604958 10.016796 9.187176 37 H 8.318154 9.148095 10.512342 11.135157 10.471351 38 H 10.031866 10.636189 12.019775 12.826101 12.338137 39 H 8.131645 8.198608 9.494339 10.611880 10.567854 40 H 5.885024 6.144776 7.493717 8.488009 8.308132 41 H 2.144426 1.081223 2.145029 3.400296 3.866470 42 H 3.901706 3.398315 2.140383 1.082991 2.165501 43 H 3.404182 3.867980 3.379532 2.166337 1.083310 44 H 2.716287 3.950858 4.874073 4.923586 3.996706 45 H 3.453986 4.477110 5.691334 6.105125 5.400836 46 H 3.320764 3.665160 4.765189 5.477011 5.253515 47 H 4.013140 4.736092 5.661937 5.993620 5.440307 48 H 2.672856 3.195748 3.950416 4.277643 3.897592 31 32 33 34 35 31 C 0.000000 32 H 6.480182 0.000000 33 H 3.056767 4.158345 0.000000 34 H 4.434171 4.816338 4.820650 0.000000 35 H 2.805967 7.113770 4.798097 3.531618 0.000000 36 H 7.828399 8.696234 8.576852 5.281599 5.211995 37 H 9.093319 8.249569 9.225911 5.661907 6.806205 38 H 10.988093 8.922440 10.803074 7.025621 8.930610 39 H 9.410816 7.069612 9.304337 4.981512 8.068243 40 H 7.102296 6.220914 7.422495 2.739336 5.614143 41 H 3.363502 5.182359 4.010884 3.177322 4.516335 42 H 3.384210 7.954327 4.659875 6.930345 6.037214 43 H 2.129943 8.016165 4.063759 6.552368 4.539267 44 H 2.770146 5.161816 2.728541 3.613461 2.596462 45 H 4.082676 4.580382 3.808059 2.518820 3.045013 46 H 4.258006 7.274079 6.138098 2.688972 3.057243 47 H 4.448106 8.511290 6.798642 3.946162 2.525511 48 H 3.099306 7.809124 5.671224 3.788094 2.475938 36 37 38 39 40 36 H 0.000000 37 H 2.317817 0.000000 38 H 4.714507 2.460281 0.000000 39 H 6.281675 4.948526 4.291472 0.000000 40 H 4.738912 4.288240 4.949303 2.475020 0.000000 41 H 8.239311 8.836481 10.120692 7.369551 5.474470 42 H 11.080198 12.218050 13.898190 11.592906 9.511411 43 H 9.680929 11.096427 13.067951 11.519169 9.217070 44 H 6.040572 7.049018 8.980831 8.209088 6.035270 45 H 4.829566 5.462149 7.257007 6.564577 4.504085 46 H 5.806309 6.889538 8.470018 6.393014 4.053948 47 H 5.372506 6.981002 8.885053 7.558503 5.165024 48 H 6.701182 8.116221 9.931848 8.096279 5.708568 41 42 43 44 45 41 H 0.000000 42 H 4.279967 0.000000 43 H 4.949143 2.532449 0.000000 44 H 4.441781 5.920152 4.469970 0.000000 45 H 4.560020 7.160492 6.041840 1.773982 0.000000 46 H 3.501036 6.438372 6.088697 4.752739 4.375842 47 H 4.901282 6.914515 6.022159 4.938880 4.827066 48 H 3.547321 5.179321 4.599294 4.434489 4.737311 46 47 48 46 H 0.000000 47 H 1.776627 0.000000 48 H 1.771010 1.771487 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338250 0.0735139 0.0655845 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.0942142163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0531083511 Hartrees. 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-44707.chk" B after Tr= 0.000579 -0.000804 0.001070 Rot= 1.000000 0.000030 -0.000000 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827001 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000035650 -0.000053794 -0.000042898 2 9 0.000011089 0.000010129 0.000003356 3 9 0.000001012 0.000001732 -0.000000883 4 8 -0.000003406 0.000028863 0.000041577 5 7 -0.000045902 0.000071069 -0.000000286 6 7 0.000028354 -0.000055497 -0.000002091 7 7 0.000012534 0.000048096 0.000004544 8 7 -0.000079761 0.000002930 0.000005346 9 7 -0.000010636 0.000000556 -0.000004673 10 6 0.000001379 0.000011238 0.000004883 11 6 0.000024226 -0.000056223 -0.000005153 12 6 -0.000014731 -0.000034723 0.000002653 13 6 0.000013479 0.000031371 0.000004305 14 6 0.000003007 0.000023145 -0.000031169 15 6 -0.000022317 0.000016041 0.000015773 16 6 0.000085327 0.000046214 0.000004916 17 6 0.000029481 0.000044370 0.000024962 18 6 0.000031412 -0.000074093 0.000005646 19 6 0.000001791 0.000008456 -0.000008416 20 6 -0.000013798 0.000001076 -0.000011621 21 6 -0.000008990 0.000002077 0.000003175 22 6 -0.000009974 0.000003891 -0.000002339 23 6 0.000011238 -0.000007550 0.000001544 24 6 0.000008401 -0.000002389 0.000003275 25 6 -0.000005353 0.000006584 -0.000000737 26 6 -0.000035047 -0.000031500 -0.000029896 27 6 0.000012173 -0.000007232 -0.000019039 28 6 -0.000007034 0.000006695 0.000024332 29 6 0.000013663 0.000000517 -0.000000350 30 6 -0.000013906 0.000000145 0.000008704 31 6 -0.000011653 -0.000017927 0.000000929 32 1 -0.000002105 0.000002046 0.000000645 33 1 0.000017676 -0.000008826 -0.000000832 34 1 -0.000007407 -0.000009950 0.000010309 35 1 0.000027097 -0.000009293 0.000003101 36 1 -0.000000559 0.000014092 0.000007028 37 1 0.000001809 -0.000000263 0.000005098 38 1 -0.000004573 0.000001392 0.000001460 39 1 0.000000705 0.000000111 -0.000004173 40 1 0.000008067 -0.000001732 -0.000001330 41 1 -0.000014879 0.000014471 -0.000005197 42 1 -0.000006988 -0.000000184 0.000004557 43 1 0.000006474 -0.000001277 -0.000003047 44 1 -0.000021308 -0.000006824 0.000000183 45 1 0.000021296 -0.000008376 -0.000023290 46 1 0.000008688 0.000003758 0.000006217 47 1 -0.000005794 -0.000017507 -0.000000497 48 1 0.000001395 0.000004099 -0.000000600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085327 RMS 0.000021761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057297 RMS 0.000015082 Search for a local minimum. Step number 8 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -9.29D-07 DEPred=-1.05D-06 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 9.92D-03 DXNew= 6.6477D-01 2.9748D-02 Trust test= 8.87D-01 RLast= 9.92D-03 DXMaxT set to 3.95D-01 ITU= 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00266 0.00303 0.00437 0.00686 0.01029 Eigenvalues --- 0.01092 0.01115 0.01330 0.01447 0.01616 Eigenvalues --- 0.01626 0.01628 0.01812 0.01868 0.02060 Eigenvalues --- 0.02121 0.02128 0.02177 0.02183 0.02209 Eigenvalues --- 0.02212 0.02213 0.02223 0.02238 0.02243 Eigenvalues --- 0.02253 0.02263 0.02276 0.02284 0.02296 Eigenvalues --- 0.02302 0.02370 0.02458 0.02478 0.02504 Eigenvalues --- 0.02602 0.02996 0.03497 0.04442 0.04754 Eigenvalues --- 0.05170 0.05478 0.05568 0.05622 0.05806 Eigenvalues --- 0.06238 0.06988 0.08272 0.09564 0.12680 Eigenvalues --- 0.15295 0.15972 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16018 0.16072 0.16674 0.17396 Eigenvalues --- 0.19116 0.19391 0.21787 0.22010 0.22398 Eigenvalues --- 0.22944 0.22971 0.23080 0.23526 0.23746 Eigenvalues --- 0.23855 0.24100 0.24344 0.24752 0.24956 Eigenvalues --- 0.25000 0.25000 0.25014 0.25206 0.25831 Eigenvalues --- 0.26349 0.28186 0.28292 0.29150 0.30270 Eigenvalues --- 0.30943 0.32047 0.32963 0.34532 0.34669 Eigenvalues --- 0.34680 0.34726 0.34968 0.35195 0.35444 Eigenvalues --- 0.35474 0.35532 0.35535 0.35581 0.35624 Eigenvalues --- 0.35662 0.35871 0.35930 0.35985 0.36113 Eigenvalues --- 0.38694 0.40279 0.40900 0.42181 0.42775 Eigenvalues --- 0.43377 0.43855 0.46056 0.46068 0.46178 Eigenvalues --- 0.46980 0.47086 0.47274 0.47375 0.47773 Eigenvalues --- 0.48247 0.48391 0.48717 0.50579 0.51796 Eigenvalues --- 0.52884 0.53138 0.54226 0.56902 0.59020 Eigenvalues --- 0.62747 0.65015 1.30000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.32501087D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99582 0.18091 0.00845 -0.06206 -0.05750 RFO-DIIS coefs: -0.01245 -0.02831 -0.02486 Iteration 1 RMS(Cart)= 0.00266043 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000289 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28299 0.00001 -0.00006 0.00006 0.00000 3.28299 R2 3.25228 0.00002 -0.00003 0.00001 -0.00002 3.25226 R3 2.56803 -0.00000 -0.00002 -0.00002 -0.00004 2.56799 R4 2.53436 0.00000 -0.00002 0.00002 0.00000 2.53436 R5 2.65095 -0.00001 0.00011 -0.00016 -0.00005 2.65090 R6 1.83999 0.00001 -0.00000 0.00001 0.00001 1.84001 R7 2.55400 0.00003 -0.00004 0.00013 0.00009 2.55409 R8 2.54575 -0.00000 0.00006 -0.00004 0.00002 2.54578 R9 2.72654 0.00004 0.00003 -0.00006 -0.00002 2.72652 R10 2.48936 0.00002 -0.00001 -0.00001 -0.00002 2.48934 R11 2.56826 0.00000 -0.00001 0.00000 -0.00001 2.56825 R12 2.48542 0.00002 -0.00002 0.00002 -0.00000 2.48541 R13 2.45434 -0.00004 0.00005 -0.00009 -0.00004 2.45430 R14 2.60921 -0.00001 0.00001 -0.00003 -0.00002 2.60918 R15 2.18568 -0.00001 0.00000 -0.00001 -0.00000 2.18567 R16 2.04181 -0.00000 -0.00001 0.00001 0.00000 2.04181 R17 2.04209 -0.00001 -0.00000 -0.00002 -0.00002 2.04207 R18 2.93071 -0.00004 0.00036 -0.00069 -0.00033 2.93039 R19 2.06056 0.00001 -0.00002 0.00006 0.00005 2.06060 R20 2.05888 -0.00002 0.00002 -0.00006 -0.00004 2.05884 R21 2.95069 -0.00003 0.00002 -0.00024 -0.00022 2.95047 R22 2.87830 0.00000 0.00016 -0.00029 -0.00013 2.87817 R23 2.89799 -0.00002 0.00013 -0.00025 -0.00012 2.89787 R24 2.84361 -0.00001 0.00000 -0.00003 -0.00002 2.84358 R25 2.06393 -0.00003 0.00003 -0.00004 -0.00001 2.06393 R26 2.06132 0.00001 -0.00002 0.00004 0.00002 2.06134 R27 2.06388 0.00001 -0.00003 0.00007 0.00004 2.06392 R28 2.06258 0.00000 -0.00001 0.00002 0.00001 2.06259 R29 2.57710 -0.00000 0.00002 -0.00002 -0.00000 2.57710 R30 2.03926 0.00000 -0.00001 0.00001 -0.00000 2.03926 R31 2.78293 -0.00003 0.00006 -0.00010 -0.00004 2.78289 R32 2.71125 -0.00002 0.00002 -0.00005 -0.00003 2.71122 R33 2.64192 0.00000 -0.00000 0.00001 0.00001 2.64193 R34 2.64076 0.00000 0.00001 -0.00003 -0.00001 2.64075 R35 2.61444 -0.00001 0.00001 -0.00005 -0.00003 2.61441 R36 2.04904 0.00000 -0.00000 0.00000 0.00000 2.04904 R37 2.64083 0.00001 -0.00002 0.00005 0.00003 2.64086 R38 2.04821 0.00000 -0.00000 0.00001 0.00001 2.04821 R39 2.63932 -0.00000 -0.00000 -0.00000 -0.00001 2.63931 R40 2.61616 -0.00000 0.00001 -0.00003 -0.00002 2.61614 R41 2.04823 0.00000 -0.00001 0.00001 0.00001 2.04824 R42 2.04645 0.00000 -0.00002 0.00003 0.00001 2.04646 R43 2.62959 -0.00000 0.00002 -0.00002 0.00000 2.62959 R44 2.63053 -0.00001 0.00001 -0.00003 -0.00002 2.63051 R45 2.61581 -0.00002 0.00004 -0.00008 -0.00004 2.61577 R46 2.04322 -0.00002 0.00000 -0.00003 -0.00003 2.04319 R47 2.61485 -0.00000 -0.00000 0.00001 0.00001 2.61486 R48 2.62514 -0.00000 -0.00000 0.00000 -0.00000 2.62514 R49 2.04656 -0.00001 0.00001 -0.00002 -0.00001 2.04655 R50 2.61112 -0.00001 0.00003 -0.00006 -0.00003 2.61109 R51 2.04716 -0.00000 0.00001 -0.00001 -0.00001 2.04715 A1 1.55987 -0.00000 -0.00000 0.00000 0.00000 1.55987 A2 1.87142 -0.00001 0.00005 -0.00018 -0.00014 1.87128 A3 1.91147 -0.00002 -0.00002 -0.00005 -0.00008 1.91139 A4 2.10285 -0.00004 -0.00007 -0.00024 -0.00032 2.10252 A5 2.26577 0.00006 -0.00003 0.00031 0.00027 2.26604 A6 1.78735 0.00000 0.00001 0.00003 0.00005 1.78740 A7 1.78771 -0.00001 -0.00002 0.00004 0.00002 1.78773 A8 1.96243 0.00004 -0.00006 0.00012 0.00006 1.96249 A9 2.00993 0.00001 0.00002 -0.00004 -0.00003 2.00990 A10 2.12366 -0.00000 0.00001 0.00001 0.00002 2.12368 A11 2.14958 -0.00000 -0.00003 0.00004 0.00001 2.14959 A12 1.92827 0.00002 0.00001 0.00002 0.00003 1.92830 A13 2.14297 -0.00000 -0.00005 0.00014 0.00009 2.14306 A14 2.21194 -0.00002 0.00005 -0.00016 -0.00012 2.21182 A15 1.95301 0.00001 0.00025 -0.00051 -0.00026 1.95274 A16 1.91051 0.00002 -0.00000 0.00051 0.00051 1.91102 A17 1.85441 -0.00002 -0.00011 -0.00018 -0.00029 1.85411 A18 1.92457 -0.00001 0.00003 0.00004 0.00007 1.92464 A19 1.91828 -0.00001 -0.00007 -0.00003 -0.00010 1.91818 A20 1.90127 0.00001 -0.00010 0.00018 0.00007 1.90135 A21 1.91839 -0.00004 0.00005 -0.00024 -0.00019 1.91820 A22 1.92537 0.00001 -0.00028 0.00037 0.00009 1.92546 A23 1.86573 0.00005 0.00019 0.00005 0.00024 1.86597 A24 1.91931 0.00003 -0.00005 -0.00007 -0.00012 1.91919 A25 1.90616 0.00002 -0.00001 0.00016 0.00015 1.90631 A26 1.92815 -0.00006 0.00012 -0.00028 -0.00016 1.92798 A27 1.93832 0.00001 0.00005 -0.00006 -0.00002 1.93830 A28 1.92809 0.00002 -0.00012 0.00011 -0.00001 1.92808 A29 1.88531 -0.00001 -0.00004 0.00016 0.00012 1.88543 A30 1.91069 -0.00002 0.00009 -0.00022 -0.00014 1.91055 A31 1.90810 0.00001 0.00006 -0.00010 -0.00004 1.90806 A32 1.89252 0.00000 -0.00002 0.00012 0.00009 1.89261 A33 1.91415 -0.00002 0.00003 -0.00007 -0.00004 1.91411 A34 1.93131 0.00002 -0.00001 0.00003 0.00003 1.93133 A35 1.92996 -0.00001 -0.00001 0.00000 -0.00001 1.92996 A36 1.90153 -0.00000 0.00004 -0.00006 -0.00002 1.90151 A37 1.89357 0.00001 -0.00002 0.00006 0.00004 1.89361 A38 1.89260 -0.00000 -0.00002 0.00003 0.00000 1.89261 A39 1.98383 -0.00001 0.00005 -0.00008 -0.00003 1.98380 A40 2.13800 -0.00003 0.00009 -0.00029 -0.00020 2.13780 A41 2.16123 0.00004 -0.00013 0.00035 0.00021 2.16144 A42 1.92855 -0.00000 0.00001 0.00002 0.00003 1.92858 A43 2.11527 -0.00000 0.00000 -0.00013 -0.00013 2.11514 A44 2.23911 0.00000 -0.00001 0.00010 0.00009 2.23920 A45 1.99000 -0.00002 0.00002 -0.00006 -0.00004 1.98996 A46 2.08300 0.00001 -0.00004 0.00007 0.00003 2.08303 A47 2.21012 0.00001 0.00002 -0.00000 0.00002 2.21014 A48 2.11536 -0.00001 0.00000 0.00001 0.00002 2.11538 A49 2.09192 -0.00000 0.00005 -0.00006 -0.00001 2.09190 A50 2.07591 0.00001 -0.00005 0.00005 -0.00000 2.07590 A51 2.10804 -0.00001 0.00004 -0.00005 -0.00001 2.10803 A52 2.09612 0.00001 -0.00001 0.00010 0.00009 2.09620 A53 2.07884 -0.00000 -0.00003 -0.00005 -0.00007 2.07876 A54 2.09140 0.00000 0.00000 0.00001 0.00001 2.09141 A55 2.10217 -0.00000 0.00001 -0.00005 -0.00004 2.10213 A56 2.08958 0.00000 -0.00002 0.00004 0.00003 2.08960 A57 2.09402 -0.00000 0.00000 0.00001 0.00001 2.09403 A58 2.09749 -0.00000 0.00002 -0.00002 -0.00000 2.09749 A59 2.09167 0.00001 -0.00002 0.00001 -0.00001 2.09166 A60 2.09291 -0.00001 0.00002 -0.00002 -0.00001 2.09291 A61 2.08968 0.00001 -0.00002 0.00005 0.00003 2.08971 A62 2.10059 -0.00000 0.00000 -0.00002 -0.00002 2.10057 A63 2.10637 -0.00000 0.00002 -0.00000 0.00001 2.10639 A64 2.08091 0.00001 -0.00001 0.00005 0.00004 2.08095 A65 2.09589 -0.00001 -0.00001 -0.00005 -0.00005 2.09583 A66 2.10502 0.00004 0.00010 -0.00001 0.00009 2.10511 A67 2.13246 -0.00005 -0.00004 -0.00010 -0.00015 2.13231 A68 2.04526 0.00000 -0.00006 0.00011 0.00005 2.04531 A69 2.09120 -0.00001 0.00002 -0.00006 -0.00004 2.09116 A70 2.09005 0.00000 0.00006 -0.00008 -0.00002 2.09003 A71 2.10188 0.00001 -0.00009 0.00014 0.00005 2.10194 A72 2.07172 -0.00000 0.00001 -0.00002 -0.00001 2.07171 A73 2.07412 -0.00000 -0.00001 0.00003 0.00001 2.07413 A74 2.13734 0.00000 0.00001 -0.00001 -0.00000 2.13734 A75 2.06439 0.00000 -0.00002 0.00005 0.00003 2.06442 A76 2.09252 0.00001 -0.00004 0.00009 0.00004 2.09256 A77 2.12627 -0.00001 0.00006 -0.00013 -0.00007 2.12620 A78 2.07806 -0.00001 0.00001 -0.00003 -0.00002 2.07804 A79 2.12724 -0.00000 0.00003 -0.00006 -0.00003 2.12721 A80 2.07789 0.00001 -0.00004 0.00009 0.00005 2.07794 A81 2.07976 -0.00000 -0.00005 0.00001 -0.00004 2.07973 A82 2.05327 0.00000 0.00001 0.00004 0.00006 2.05333 A83 2.15012 0.00000 0.00004 -0.00006 -0.00002 2.15010 A84 3.13958 -0.00001 -0.00001 -0.00027 -0.00028 3.13930 A85 3.14441 0.00001 0.00001 0.00034 0.00035 3.14476 D1 -0.00158 0.00003 -0.00008 0.00131 0.00123 -0.00035 D2 3.12362 0.00001 0.00016 0.00006 0.00022 3.12384 D3 0.00861 -0.00004 -0.00005 -0.00119 -0.00124 0.00737 D4 -3.11083 -0.00002 0.00010 -0.00088 -0.00077 -3.11160 D5 1.15810 -0.00000 -0.00121 0.00109 -0.00013 1.15797 D6 -0.96124 -0.00001 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0.00002 0.00035 0.00030 0.00065 0.00807 D25 -3.13516 0.00001 -0.00057 0.00042 -0.00016 -3.13532 D26 -0.00591 -0.00002 0.00019 -0.00105 -0.00086 -0.00677 D27 -3.13087 0.00000 -0.00005 0.00023 0.00017 -3.13070 D28 0.01293 -0.00001 -0.00023 0.00010 -0.00014 0.01280 D29 -3.14026 0.00001 -0.00011 0.00052 0.00041 -3.13985 D30 0.88987 -0.00001 -0.00068 -0.00113 -0.00181 0.88805 D31 3.01283 -0.00001 -0.00103 -0.00087 -0.00190 3.01093 D32 -1.15182 -0.00005 -0.00093 -0.00115 -0.00208 -1.15390 D33 3.02079 0.00002 -0.00050 -0.00080 -0.00130 3.01949 D34 -1.13943 0.00002 -0.00085 -0.00053 -0.00138 -1.14081 D35 0.97911 -0.00002 -0.00075 -0.00082 -0.00156 0.97754 D36 -1.16608 0.00001 -0.00065 -0.00057 -0.00122 -1.16730 D37 0.95688 0.00001 -0.00100 -0.00030 -0.00131 0.95558 D38 3.07542 -0.00003 -0.00090 -0.00059 -0.00149 3.07393 D39 -1.01691 -0.00001 -0.00034 -0.00003 -0.00038 -1.01729 D40 1.10667 -0.00002 -0.00029 -0.00028 -0.00058 1.10609 D41 -3.10920 -0.00002 -0.00041 0.00002 -0.00039 -3.10959 D42 -3.13570 0.00002 -0.00019 0.00007 -0.00013 -3.13583 D43 -1.01212 0.00001 -0.00014 -0.00019 -0.00032 -1.01245 D44 1.05520 0.00001 -0.00026 0.00012 -0.00014 1.05505 D45 1.04215 0.00001 -0.00022 0.00009 -0.00013 1.04202 D46 -3.11745 0.00000 -0.00016 -0.00016 -0.00032 -3.11778 D47 -1.05014 0.00001 -0.00028 0.00014 -0.00014 -1.05028 D48 -0.03156 0.00000 -0.00016 0.00006 -0.00010 -0.03166 D49 -3.13992 0.00001 -0.00017 0.00021 0.00004 -3.13988 D50 2.04319 -0.00001 -0.00001 -0.00011 -0.00011 2.04308 D51 -1.06517 -0.00001 -0.00002 0.00004 0.00003 -1.06514 D52 -2.12683 -0.00000 -0.00000 -0.00026 -0.00027 -2.12709 D53 1.04800 0.00000 -0.00001 -0.00011 -0.00013 1.04787 D54 0.99168 0.00000 0.00022 -0.00060 -0.00038 0.99130 D55 3.08993 0.00000 0.00028 -0.00069 -0.00042 3.08951 D56 -1.09587 0.00001 0.00024 -0.00063 -0.00040 -1.09627 D57 -1.14203 -0.00001 0.00028 -0.00054 -0.00026 -1.14230 D58 0.95622 -0.00001 0.00034 -0.00064 -0.00030 0.95592 D59 3.05361 -0.00000 0.00030 -0.00058 -0.00028 3.05333 D60 3.07034 -0.00000 0.00023 -0.00050 -0.00027 3.07007 D61 -1.11459 -0.00000 0.00029 -0.00059 -0.00030 -1.11489 D62 0.98280 0.00000 0.00025 -0.00053 -0.00029 0.98251 D63 2.38986 0.00001 0.00045 0.00152 0.00197 2.39183 D64 -0.76980 -0.00001 0.00072 0.00013 0.00085 -0.76895 D65 -1.75351 0.00002 0.00048 0.00136 0.00185 -1.75166 D66 1.37001 -0.00000 0.00075 -0.00002 0.00073 1.37074 D67 0.32694 0.00001 0.00059 0.00119 0.00177 0.32872 D68 -2.83272 -0.00001 0.00085 -0.00020 0.00066 -2.83206 D69 -0.01384 0.00003 0.00017 0.00089 0.00105 -0.01278 D70 3.14035 0.00002 0.00003 0.00044 0.00047 3.14082 D71 3.10361 0.00001 -0.00000 0.00054 0.00054 3.10415 D72 -0.02538 -0.00000 -0.00014 0.00009 -0.00005 -0.02543 D73 2.85205 -0.00001 0.00079 -0.00009 0.00070 2.85275 D74 -0.29061 -0.00000 0.00072 0.00012 0.00084 -0.28977 D75 -0.30274 0.00001 0.00093 0.00039 0.00132 -0.30143 D76 2.83778 0.00001 0.00086 0.00060 0.00145 2.83923 D77 3.12797 0.00000 0.00005 0.00003 0.00008 3.12805 D78 -0.03451 0.00000 0.00010 0.00002 0.00012 -0.03439 D79 -0.01256 -0.00000 0.00012 -0.00018 -0.00006 -0.01262 D80 3.10814 -0.00000 0.00017 -0.00019 -0.00002 3.10812 D81 -3.13116 -0.00000 -0.00004 -0.00005 -0.00009 -3.13125 D82 0.00526 -0.00000 -0.00010 0.00002 -0.00008 0.00518 D83 0.00939 0.00000 -0.00011 0.00016 0.00005 0.00944 D84 -3.13738 0.00000 -0.00017 0.00023 0.00006 -3.13732 D85 0.00668 0.00000 -0.00005 0.00008 0.00003 0.00671 D86 3.13843 0.00000 -0.00001 0.00004 0.00003 3.13846 D87 -3.11423 0.00000 -0.00009 0.00009 -0.00001 -3.11424 D88 0.01752 0.00000 -0.00005 0.00005 -0.00001 0.01752 D89 3.14109 0.00000 -0.00001 -0.00001 -0.00002 3.14106 D90 0.00251 -0.00000 -0.00004 0.00005 0.00000 0.00252 D91 0.00926 0.00000 -0.00005 0.00003 -0.00002 0.00924 D92 -3.12931 0.00000 -0.00008 0.00009 0.00000 -3.12931 D93 3.13898 -0.00000 0.00002 -0.00001 0.00001 3.13900 D94 -0.00102 -0.00000 0.00002 -0.00001 0.00001 -0.00101 D95 -0.00563 -0.00000 0.00005 -0.00007 -0.00001 -0.00565 D96 3.13755 -0.00000 0.00005 -0.00007 -0.00002 3.13753 D97 -0.00039 0.00000 0.00003 -0.00004 -0.00001 -0.00041 D98 -3.13676 -0.00000 0.00008 -0.00011 -0.00002 -3.13679 D99 3.13960 -0.00000 0.00003 -0.00004 -0.00001 3.13959 D100 0.00323 -0.00000 0.00009 -0.00010 -0.00002 0.00321 D101 -3.11136 0.00001 0.00007 0.00011 0.00017 -3.11118 D102 0.01912 0.00000 0.00005 -0.00002 0.00003 0.01915 D103 -0.00138 0.00000 0.00008 -0.00004 0.00004 -0.00134 D104 3.12909 -0.00000 0.00006 -0.00017 -0.00010 3.12899 D105 -0.02425 0.00001 -0.00042 0.00071 0.00029 -0.02395 D106 3.10870 -0.00000 -0.00017 0.00006 -0.00010 3.10860 D107 -3.13369 0.00001 -0.00043 0.00086 0.00043 -3.13326 D108 -0.00074 -0.00000 -0.00018 0.00021 0.00003 -0.00071 D109 -3.14068 -0.00000 0.00007 -0.00017 -0.00010 -3.14078 D110 0.00257 -0.00000 0.00007 -0.00015 -0.00008 0.00249 D111 0.01211 0.00000 0.00008 -0.00004 0.00004 0.01215 D112 -3.12783 0.00000 0.00008 -0.00002 0.00006 -3.12777 D113 -3.14148 0.00000 -0.00011 0.00019 0.00008 -3.14140 D114 -0.00185 0.00000 -0.00006 0.00006 0.00000 -0.00185 D115 -0.00155 0.00000 -0.00011 0.00017 0.00006 -0.00149 D116 3.13808 0.00000 -0.00005 0.00004 -0.00002 3.13806 D117 -0.00058 0.00000 0.00001 -0.00000 0.00001 -0.00057 D118 3.14133 -0.00000 0.00017 -0.00036 -0.00019 3.14114 D119 -3.14017 0.00000 -0.00005 0.00014 0.00009 -3.14008 D120 0.00174 -0.00000 0.00011 -0.00022 -0.00011 0.00163 D121 3.13481 -0.00001 0.00038 -0.00083 -0.00045 3.13436 D122 0.00174 -0.00000 0.00014 -0.00019 -0.00005 0.00169 D123 -0.00709 -0.00001 0.00023 -0.00048 -0.00026 -0.00735 D124 -3.14016 0.00000 -0.00002 0.00016 0.00014 -3.14002 Item Value Threshold Converged? Maximum Force 0.000057 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.012921 0.000006 NO RMS Displacement 0.002661 0.000004 NO Predicted change in Energy=-3.653199D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003492 7.876542 6.630983 2 9 0 -2.037377 10.798273 2.859774 3 9 0 2.342958 9.518481 -0.056777 4 8 0 1.068306 8.394137 4.422480 5 7 0 1.131643 11.115842 5.113051 6 7 0 2.110957 10.808642 5.992426 7 7 0 2.805801 12.409304 4.557290 8 7 0 -0.505432 7.375148 6.474647 9 7 0 3.789786 4.382300 12.017710 10 6 0 3.087535 11.610487 5.620099 11 6 0 1.570993 12.064639 4.263571 12 6 0 -0.113338 10.386681 5.120451 13 6 0 -0.074093 9.166294 4.164539 14 6 0 -1.363373 8.304759 4.346838 15 6 0 -1.346797 7.084884 3.417747 16 6 0 -1.492465 7.846266 5.774220 17 6 0 -2.215246 7.207242 8.006709 18 6 0 -0.889907 7.013345 7.750448 19 6 0 3.003388 4.831720 11.298445 20 6 0 0.112675 6.461417 8.677207 21 6 0 -0.128354 6.401243 10.053006 22 6 0 0.813212 5.866350 10.914036 23 6 0 2.024402 5.386479 10.408367 24 6 0 2.279639 5.451972 9.036787 25 6 0 1.329876 5.985528 8.182483 26 6 0 0.038842 9.658293 2.727561 27 6 0 1.155438 9.347108 1.957688 28 6 0 1.257671 9.833014 0.665610 29 6 0 0.283498 10.631878 0.093336 30 6 0 -0.835668 10.950700 0.852021 31 6 0 -0.934713 10.461529 2.140463 32 1 0 4.036920 11.625806 6.135728 33 1 0 0.961515 12.462757 3.464968 34 1 0 0.964435 8.014381 5.313023 35 1 0 -2.225182 8.930917 4.105851 36 1 0 -2.762986 6.976576 8.907427 37 1 0 -1.053316 6.793540 10.460761 38 1 0 0.621833 5.825063 11.980074 39 1 0 3.221190 5.082720 8.646998 40 1 0 1.523114 6.033550 7.118005 41 1 0 1.942579 8.735699 2.376738 42 1 0 0.407670 10.992025 -0.920437 43 1 0 -1.633083 11.571832 0.462304 44 1 0 -0.928793 11.056206 4.845141 45 1 0 -0.263039 10.050049 6.145760 46 1 0 -0.449348 6.493519 3.604170 47 1 0 -2.225580 6.459049 3.587836 48 1 0 -1.343651 7.398820 2.372400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867433 0.000000 3 F 8.718178 5.415853 0.000000 4 O 4.661001 4.226959 4.790890 0.000000 5 N 5.467772 3.901383 5.544905 2.808662 0.000000 6 N 5.929803 5.198297 6.189604 3.062954 1.351566 7 N 7.654673 5.378973 5.464493 4.377057 2.187400 8 N 2.552673 5.208833 7.440880 2.779637 4.304271 9 N 9.347470 12.609057 13.201019 9.010483 10.004031 10 C 7.215598 5.877398 6.095720 3.982020 2.080213 11 C 6.638578 4.073654 5.073879 3.708171 1.347168 12 C 4.115276 2.996997 5.795761 2.419437 1.442813 13 C 4.040815 2.867098 4.877057 1.402796 2.480769 14 C 2.844412 2.980478 5.882332 2.434497 3.835932 15 C 3.700844 3.818049 5.622189 2.925125 5.026465 16 C 1.737286 4.183930 7.176859 2.947018 4.244198 17 C 1.721022 6.278382 9.546667 5.003712 5.903565 18 C 2.542745 6.289758 8.813619 4.100799 5.279489 19 C 8.193824 11.498706 12.302153 7.982121 9.014029 20 C 3.987494 7.567930 9.518523 4.769836 5.950225 21 C 4.706715 8.644121 10.864265 6.091506 6.943932 22 C 6.078869 9.865133 11.663486 6.971017 7.830070 23 C 6.763783 10.137397 11.255850 6.766902 7.852579 24 C 6.291098 9.239862 9.961596 5.604952 6.985200 25 C 4.976059 7.926672 9.021834 4.472967 5.981708 26 C 5.259957 2.372282 3.616771 2.351731 3.001538 27 C 6.426426 3.621285 2.344705 2.644039 3.617361 28 C 7.587553 4.074729 1.341127 4.027443 4.630471 29 C 7.819016 3.614875 2.345967 4.936081 5.113816 30 C 6.895384 2.344869 3.602891 4.786367 4.696165 31 C 5.579138 1.358923 4.057133 3.673391 3.678891 32 H 7.991850 6.950810 6.757028 4.710793 3.121949 33 H 6.839467 3.482832 4.793729 4.181137 2.135252 34 H 4.183356 4.772772 5.744336 0.973689 3.112396 35 H 2.844954 2.252775 6.208108 3.351932 4.129966 36 H 2.459671 7.190688 10.624919 6.066551 6.833663 37 H 4.432074 8.647617 11.383259 6.597275 7.214870 38 H 6.779699 10.723063 12.707847 7.994793 8.683793 39 H 7.114522 9.685661 9.808311 5.783333 7.297503 40 H 4.911616 7.315204 8.018378 3.611797 5.477479 41 H 6.580302 4.508612 2.587478 2.250795 3.716196 42 H 8.852469 4.506194 2.581198 5.977644 6.078030 43 H 7.320232 2.551413 4.504953 5.751369 5.429649 44 H 4.195697 2.288487 6.090792 3.354647 2.078636 45 H 3.531241 3.808650 6.748722 2.735730 2.036551 46 H 4.194997 4.648318 5.509074 2.566175 5.112937 47 H 3.446038 4.403902 6.596580 3.910356 5.939945 48 H 4.595522 3.503580 4.897443 3.318286 5.239705 6 7 8 9 10 6 N 0.000000 7 N 2.259323 0.000000 8 N 4.343606 6.323230 0.000000 9 N 8.967741 11.002676 7.624408 0.000000 10 C 1.317303 1.359061 5.619409 9.678288 0.000000 11 C 2.204095 1.315224 5.584955 11.138584 2.084784 12 C 2.426084 3.595765 3.325193 9.942794 3.463083 13 C 3.288301 4.354900 2.954802 9.974390 4.253073 14 C 4.587849 5.854365 2.475441 10.039074 5.688551 15 C 5.696614 6.847779 3.183831 10.375346 6.707812 16 C 4.669897 6.385713 1.298762 8.881576 5.930389 17 C 5.978583 8.010671 2.301928 7.754278 7.294105 18 C 5.147825 7.278110 1.380721 6.857948 6.441440 19 C 8.042007 10.144062 6.484588 1.156608 8.843211 20 C 5.486305 7.720363 2.463378 5.385428 6.686451 21 C 6.397498 8.654996 3.727645 4.825766 7.558361 22 C 7.094550 9.337498 4.870675 3.504353 8.135934 23 C 6.993416 9.174190 5.082226 2.591320 7.924395 24 C 6.163643 8.291393 4.244973 3.508653 7.088988 25 C 5.354331 7.522318 2.866375 4.830162 6.426145 26 C 4.034391 4.309527 4.421497 11.323098 4.633828 27 C 4.396386 4.342657 5.200964 11.523590 4.719018 28 C 5.482237 4.917230 6.549393 12.844924 5.572681 29 C 6.178197 5.426614 7.207623 13.911936 6.274186 30 C 5.926766 5.396002 6.671398 13.755411 6.209784 31 C 4.922827 4.860692 5.338088 12.523495 5.441182 32 H 2.097051 2.149648 6.230242 9.334194 1.080481 33 H 3.231928 2.144158 6.090473 12.101335 3.144983 34 H 3.095803 4.824635 1.979520 8.131879 4.187341 35 H 5.087939 6.133005 3.314988 10.930108 6.139870 36 H 6.851080 8.913452 3.342728 7.703438 8.155260 37 H 6.789675 9.015573 4.065410 5.629725 7.986341 38 H 7.931297 10.159708 5.829513 3.481223 8.944278 39 H 6.408241 8.401017 4.884880 3.489353 7.196647 40 H 4.941051 6.989476 2.515710 5.645488 5.982755 41 H 4.171169 4.358364 4.963539 10.738371 4.482714 42 H 7.121973 6.145340 8.282681 14.917199 7.095265 43 H 6.721797 6.097045 7.418357 14.650061 6.992037 44 H 3.258471 3.982577 4.047803 10.874362 4.127793 45 H 2.496965 4.184148 2.705922 9.112001 3.733314 46 H 5.556907 6.819160 3.003341 9.654800 6.538874 47 H 6.595951 7.852398 3.483077 10.562211 7.674412 48 H 6.055229 6.862700 4.187075 11.335060 6.922507 11 12 13 14 15 11 C 0.000000 12 C 2.527204 0.000000 13 C 3.334145 1.550693 0.000000 14 C 4.770130 2.548620 1.561319 0.000000 15 C 5.833257 3.914395 2.551420 1.533486 0.000000 16 C 5.427846 2.963632 2.518993 1.504760 2.480703 17 C 7.207011 4.780935 4.815048 3.914702 4.672017 18 C 6.612860 4.347337 4.261394 3.671032 4.357311 19 C 10.190993 8.873511 8.896743 8.913778 9.279346 20 C 7.280314 5.301820 5.264543 4.932415 5.493695 21 C 8.275228 6.341454 6.505574 6.140765 6.780754 22 C 9.122594 7.406586 7.565226 7.335629 7.895873 23 C 9.086359 7.585118 7.594476 7.532298 7.944704 24 C 8.186155 6.739093 6.563158 6.588289 6.884116 25 C 7.236823 5.552391 5.313405 5.229206 5.574573 26 C 3.239956 2.505919 1.523064 2.533835 3.003130 27 C 3.588141 3.562804 2.532713 3.624767 3.675679 28 C 4.245426 4.693806 3.802712 4.770416 4.680783 29 C 4.593616 5.048711 4.341717 5.120541 5.127450 30 C 4.321059 4.365704 3.838864 4.415113 4.667842 31 C 3.654602 3.092020 2.552486 3.115044 3.633594 32 H 3.127034 4.448692 5.180271 6.587309 7.549291 33 H 1.080614 2.864616 3.525415 4.844765 5.852526 34 H 4.227748 2.612754 1.929886 2.537030 3.130149 35 H 4.925041 2.758359 2.164724 1.092183 2.157055 36 H 8.138622 5.743748 5.875372 4.951966 5.670442 37 H 8.548489 6.504855 6.799357 6.305551 7.055144 38 H 9.968834 8.270627 8.528231 8.267782 8.875589 39 H 8.407424 7.189410 6.901225 7.063365 7.226357 40 H 6.672640 5.061417 4.592180 4.601039 4.799333 41 H 3.844484 3.805325 2.729215 3.872509 3.824773 42 H 5.420125 6.093457 5.424239 6.172696 6.096208 43 H 4.995857 5.041085 4.682265 5.082924 5.380456 44 H 2.757552 1.090424 2.183002 2.829775 4.240705 45 H 3.311327 1.089491 2.177604 2.737315 4.172385 46 H 5.962715 4.191505 2.756548 2.160460 1.090816 47 H 6.803912 4.715587 3.505803 2.173966 1.092180 48 H 5.817349 4.241788 2.819132 2.172446 1.091475 16 17 18 19 20 16 C 0.000000 17 C 2.432030 0.000000 18 C 2.227624 1.363741 0.000000 19 C 7.734161 6.611563 5.701361 0.000000 20 C 3.594664 2.534766 1.472643 4.228833 0.000000 21 C 4.717721 3.031845 2.501281 3.717839 1.398048 22 C 5.971090 4.407051 3.771539 2.452570 2.418318 23 C 6.316187 5.201707 4.266664 1.434716 2.794120 24 C 5.532247 4.934169 3.760130 2.454307 2.417439 25 C 4.150624 3.753847 2.484048 3.720368 1.397426 26 C 3.861409 6.241633 5.752193 10.273481 6.754536 27 C 4.881581 7.247841 6.571601 10.538187 7.386914 28 C 6.132562 8.535079 7.921966 11.879295 8.767232 29 C 6.571615 8.977379 8.549972 12.907134 9.544881 30 C 5.856360 8.191843 7.943173 12.700711 9.071194 31 C 4.511639 6.829568 6.585128 11.448670 7.734788 32 H 6.707437 7.881235 6.939434 8.595432 6.966328 33 H 5.715476 7.638041 7.175597 11.124988 7.994001 34 H 2.505459 4.244737 3.222064 7.078979 3.801963 35 H 2.120566 4.264721 4.329333 9.791566 5.697482 36 H 3.491070 1.079129 2.201904 6.600640 2.930498 37 H 4.823355 2.746562 2.724118 4.583372 2.156597 38 H 6.860622 5.074156 4.646193 2.668924 3.401929 39 H 6.173215 5.871830 4.629496 2.672192 3.400673 40 H 3.766353 4.017796 2.680047 4.594746 2.145581 41 H 4.912587 7.163817 6.313972 9.796083 6.943833 42 H 7.637064 10.044810 9.627972 13.927965 10.617353 43 H 6.489690 8.735366 8.628392 13.577479 9.831004 44 H 3.388898 5.144414 4.978659 9.790373 6.073011 45 H 2.550724 3.918648 3.491355 8.028118 4.407683 46 H 2.761727 4.796890 4.201896 8.595629 5.104175 47 H 2.691116 4.481779 4.406654 9.457473 5.600816 48 H 3.434346 5.704544 5.410903 10.254806 6.538364 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406322 1.397482 0.000000 24 C 2.780692 2.417887 1.396663 0.000000 25 C 2.407926 2.782539 2.407444 1.384402 0.000000 26 C 8.018633 9.055212 9.010307 7.907000 6.701653 27 C 8.709788 9.615038 9.373134 8.157790 7.076631 28 C 10.090655 10.998282 10.736893 9.503397 8.444628 29 C 10.828800 11.835472 11.702342 10.526221 9.387106 30 C 10.288634 11.393576 11.422097 10.340771 9.114724 31 C 8.929976 10.057162 10.142521 9.109721 7.852958 32 H 7.745362 8.148365 7.825272 7.044175 6.582555 33 H 9.018426 9.951040 9.970669 9.051725 8.021542 34 H 5.124826 6.000688 5.830260 4.707666 3.533213 35 H 6.794453 8.060694 8.387116 7.530644 6.158951 36 H 2.929957 4.248326 5.263109 5.269651 4.273083 37 H 1.084305 2.132854 3.384511 3.864725 3.394560 38 H 2.146708 1.083867 2.151702 3.398597 3.866364 39 H 3.864557 3.398807 2.151044 1.083881 2.146603 40 H 3.387739 3.865458 3.390645 2.142962 1.082941 41 H 8.286347 9.077119 8.702358 7.433218 6.453334 42 H 11.907101 12.903168 12.742753 11.547414 10.429699 43 H 10.999126 12.156298 12.270288 11.237608 9.979333 44 H 7.030735 8.173168 8.474470 7.698790 6.476975 45 H 5.347756 6.434137 6.719456 5.997130 4.817255 46 H 6.457480 7.444565 7.324075 6.168106 4.938081 47 H 6.797067 7.953537 8.107552 7.141588 5.828917 48 H 7.839886 8.942039 8.942598 7.831507 6.549977 26 27 28 29 30 26 C 0.000000 27 C 1.391519 0.000000 28 C 2.401606 1.384205 0.000000 29 C 2.819018 2.426257 1.383725 0.000000 30 C 2.439823 2.785411 2.380344 1.389166 0.000000 31 C 1.392007 2.375726 2.716020 2.388259 1.381731 32 H 5.609931 5.563399 6.392223 7.182379 7.219102 33 H 3.043043 3.466521 3.852228 3.896117 3.513357 34 H 3.200591 3.615372 4.999186 5.878784 5.635857 35 H 2.748557 4.026961 4.977881 5.028620 4.074026 36 H 7.296068 8.323001 9.604815 10.016511 9.186827 37 H 8.318775 9.148855 10.513042 11.135682 10.471736 38 H 10.032075 10.636623 12.020194 12.826320 12.338154 39 H 8.130372 8.197512 9.493327 10.610765 10.566596 40 H 5.883692 6.143592 7.492649 8.486886 8.306911 41 H 2.144404 1.081209 2.145031 3.400289 3.866477 42 H 3.901635 3.398311 2.140409 1.082987 2.165456 43 H 3.404167 3.868000 3.379538 2.166318 1.083308 44 H 2.715626 3.949990 4.872915 4.922332 3.995600 45 H 3.453794 4.477293 5.691371 6.104839 5.400255 46 H 3.320025 3.664588 4.764585 5.476224 5.252621 47 H 4.012835 4.735984 5.661808 5.993288 5.439804 48 H 2.672573 3.195819 3.950356 4.277197 3.896852 31 32 33 34 35 31 C 0.000000 32 H 6.483426 0.000000 33 H 3.058580 4.158312 0.000000 34 H 4.434009 4.812421 4.816987 0.000000 35 H 2.805501 7.113139 4.799965 3.531424 0.000000 36 H 7.828109 8.691167 8.578488 5.281141 5.211892 37 H 9.093711 8.244223 9.227172 5.662242 6.806360 38 H 10.988066 8.914473 10.801917 7.025671 8.930577 39 H 9.409470 7.055769 9.296479 4.980258 8.068061 40 H 7.100974 6.209461 7.415846 2.737476 5.614047 41 H 3.363499 5.183531 4.004709 3.177867 4.516434 42 H 3.384158 7.960062 4.658495 6.930539 6.036857 43 H 2.129955 8.021196 4.067146 6.552254 4.538772 44 H 2.769289 5.162205 2.730664 3.613298 2.596926 45 H 4.082018 4.579602 3.808850 2.518747 3.043631 46 H 4.257125 7.271572 6.135284 2.689235 3.057152 47 H 4.447591 8.509173 6.798322 3.946077 2.525563 48 H 3.098582 7.809007 5.670182 3.788594 2.475737 36 37 38 39 40 36 H 0.000000 37 H 2.317180 0.000000 38 H 4.714249 2.460159 0.000000 39 H 6.282108 4.948539 4.291517 0.000000 40 H 4.739408 4.288309 4.949292 2.474946 0.000000 41 H 8.239343 8.837353 10.121277 7.368532 5.473315 42 H 11.079883 12.218569 13.898437 11.591876 9.510375 43 H 9.680556 11.096727 13.067862 11.517889 9.215883 44 H 6.042335 7.051313 8.982013 8.207253 6.033641 45 H 4.829367 5.463390 7.257598 6.562804 4.501985 46 H 5.806101 6.889676 8.470539 6.394789 4.055764 47 H 5.371656 6.980200 8.884782 7.560205 5.166803 48 H 6.700700 8.116172 9.932132 8.097696 5.709910 41 42 43 44 45 41 H 0.000000 42 H 4.279990 0.000000 43 H 4.949148 2.532355 0.000000 44 H 4.441007 5.918796 4.468910 0.000000 45 H 4.560461 7.160189 6.041069 1.774032 0.000000 46 H 3.500753 6.437631 6.087841 4.752682 4.375306 47 H 4.901371 6.914217 6.021673 4.939263 4.825953 48 H 3.547756 5.178902 4.598507 4.434301 4.736559 46 47 48 46 H 0.000000 47 H 1.776641 0.000000 48 H 1.771046 1.771511 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338526 0.0735460 0.0655894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.2718557025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.2307450838 Hartrees. 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-44707.chk" B after Tr= 0.001324 -0.000489 0.000312 Rot= 1.000000 0.000009 0.000004 -0.000040 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827021 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000015921 0.000054138 0.000002653 2 9 -0.000014062 0.000006155 -0.000016717 3 9 -0.000002162 0.000003385 -0.000003498 4 8 0.000000939 0.000003623 -0.000012059 5 7 0.000038027 0.000025212 -0.000058021 6 7 -0.000013686 0.000013868 0.000051088 7 7 0.000032304 0.000017751 -0.000021835 8 7 -0.000052484 0.000037786 0.000002874 9 7 0.000006223 0.000007070 -0.000006713 10 6 0.000000635 -0.000014193 -0.000020488 11 6 -0.000028873 0.000021917 0.000067139 12 6 -0.000011019 0.000023076 0.000024702 13 6 -0.000010349 -0.000001091 -0.000001265 14 6 0.000001527 -0.000032572 -0.000012699 15 6 -0.000031409 -0.000024495 -0.000013149 16 6 0.000010804 -0.000052871 -0.000015135 17 6 -0.000003028 -0.000042716 -0.000005649 18 6 0.000024332 -0.000005786 0.000032792 19 6 -0.000021113 -0.000010889 0.000009492 20 6 -0.000004123 0.000014779 -0.000009790 21 6 -0.000009058 -0.000002981 0.000000469 22 6 0.000003930 -0.000000261 0.000004242 23 6 0.000013668 0.000006002 -0.000008275 24 6 0.000009127 -0.000005192 0.000008634 25 6 -0.000006845 0.000001760 -0.000011535 26 6 -0.000005016 -0.000018213 -0.000034200 27 6 -0.000004283 -0.000006336 0.000001397 28 6 -0.000001598 0.000004584 0.000003336 29 6 0.000011318 -0.000000319 -0.000004677 30 6 -0.000009305 0.000007895 0.000001183 31 6 0.000010369 0.000008462 0.000006549 32 1 -0.000003484 0.000001798 0.000000509 33 1 0.000005998 -0.000013209 -0.000004502 34 1 0.000008441 -0.000015865 0.000019077 35 1 0.000031122 -0.000005998 0.000020507 36 1 0.000002944 -0.000004510 0.000003262 37 1 0.000001000 -0.000001711 -0.000001033 38 1 0.000000509 -0.000000104 0.000000182 39 1 -0.000000786 0.000001421 -0.000000479 40 1 0.000003407 -0.000001266 0.000003667 41 1 -0.000005641 0.000004064 -0.000001503 42 1 -0.000001505 -0.000003422 0.000000841 43 1 0.000002765 -0.000002456 -0.000002186 44 1 0.000016868 0.000005406 0.000017017 45 1 0.000007730 0.000005280 -0.000010375 46 1 0.000004407 0.000004231 0.000000872 47 1 0.000005318 -0.000009247 -0.000006364 48 1 0.000002037 -0.000003958 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067139 RMS 0.000017369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093222 RMS 0.000014646 Search for a local minimum. Step number 9 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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= -1.99D-07 DEPred=-3.65D-07 R= 5.45D-01 Trust test= 5.45D-01 RLast= 9.26D-03 DXMaxT set to 3.95D-01 ITU= 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00267 0.00298 0.00348 0.00686 0.01027 Eigenvalues --- 0.01089 0.01115 0.01312 0.01466 0.01620 Eigenvalues --- 0.01626 0.01684 0.01812 0.01873 0.02087 Eigenvalues --- 0.02121 0.02129 0.02177 0.02183 0.02207 Eigenvalues --- 0.02212 0.02213 0.02224 0.02237 0.02243 Eigenvalues --- 0.02253 0.02263 0.02275 0.02284 0.02298 Eigenvalues --- 0.02302 0.02374 0.02461 0.02476 0.02570 Eigenvalues --- 0.02599 0.03343 0.03818 0.04484 0.04759 Eigenvalues --- 0.05150 0.05491 0.05584 0.05644 0.05881 Eigenvalues --- 0.06424 0.07168 0.08248 0.09654 0.12779 Eigenvalues --- 0.15262 0.15971 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16008 0.16019 0.16063 0.16930 0.17392 Eigenvalues --- 0.19227 0.19454 0.21533 0.21999 0.22398 Eigenvalues --- 0.22840 0.22969 0.23247 0.23511 0.23782 Eigenvalues --- 0.23908 0.24083 0.24356 0.24733 0.24967 Eigenvalues --- 0.25000 0.25008 0.25016 0.25208 0.25622 Eigenvalues --- 0.26460 0.28321 0.28694 0.29130 0.30565 Eigenvalues --- 0.30935 0.32781 0.33789 0.34545 0.34674 Eigenvalues --- 0.34709 0.34909 0.35044 0.35210 0.35443 Eigenvalues --- 0.35476 0.35531 0.35534 0.35582 0.35624 Eigenvalues --- 0.35664 0.35891 0.35931 0.36013 0.36116 Eigenvalues --- 0.39064 0.40295 0.41813 0.42313 0.42793 Eigenvalues --- 0.43379 0.44377 0.46063 0.46088 0.46258 Eigenvalues --- 0.46984 0.47097 0.47285 0.47373 0.47841 Eigenvalues --- 0.48254 0.48431 0.48697 0.50601 0.51731 Eigenvalues --- 0.52987 0.53163 0.54211 0.56900 0.58998 Eigenvalues --- 0.62761 0.65109 1.29998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.64448515D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88312 0.28930 -0.16979 -0.01939 0.01315 RFO-DIIS coefs: 0.00189 -0.00392 0.00187 0.00377 Iteration 1 RMS(Cart)= 0.00057287 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28299 0.00002 0.00000 0.00003 0.00004 3.28303 R2 3.25226 0.00003 -0.00003 0.00009 0.00006 3.25232 R3 2.56799 0.00000 -0.00000 0.00001 0.00000 2.56800 R4 2.53436 -0.00000 0.00000 -0.00000 0.00000 2.53436 R5 2.65090 0.00002 -0.00003 0.00006 0.00003 2.65093 R6 1.84001 0.00002 -0.00001 0.00003 0.00003 1.84003 R7 2.55409 0.00001 0.00001 0.00001 0.00002 2.55411 R8 2.54578 -0.00002 -0.00000 -0.00002 -0.00002 2.54575 R9 2.72652 0.00005 -0.00003 0.00011 0.00008 2.72660 R10 2.48934 0.00001 -0.00001 0.00003 0.00001 2.48936 R11 2.56825 0.00001 -0.00001 0.00002 0.00001 2.56826 R12 2.48541 0.00002 -0.00001 0.00002 0.00001 2.48543 R13 2.45430 -0.00003 0.00001 -0.00005 -0.00004 2.45426 R14 2.60918 0.00000 0.00000 -0.00001 -0.00000 2.60918 R15 2.18567 -0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 0.00000 -0.00001 -0.00000 2.04181 R17 2.04207 -0.00000 0.00000 -0.00001 -0.00001 2.04206 R18 2.93039 0.00009 -0.00007 0.00024 0.00016 2.93055 R19 2.06060 -0.00001 0.00001 -0.00002 -0.00002 2.06058 R20 2.05884 -0.00001 0.00001 -0.00003 -0.00002 2.05882 R21 2.95047 0.00006 -0.00000 0.00011 0.00010 2.95057 R22 2.87817 0.00005 -0.00006 0.00015 0.00009 2.87826 R23 2.89787 0.00004 -0.00002 0.00009 0.00006 2.89793 R24 2.84358 0.00001 0.00002 -0.00002 0.00001 2.84359 R25 2.06393 -0.00003 0.00002 -0.00007 -0.00006 2.06387 R26 2.06134 0.00000 0.00000 0.00000 0.00000 2.06135 R27 2.06392 0.00000 0.00000 0.00000 0.00000 2.06393 R28 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R29 2.57710 0.00000 -0.00001 0.00001 0.00000 2.57710 R30 2.03926 0.00000 -0.00000 0.00001 0.00000 2.03926 R31 2.78289 -0.00001 0.00001 -0.00004 -0.00003 2.78286 R32 2.71122 -0.00001 0.00000 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Maximum Force 0.000093 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.002542 0.000006 NO RMS Displacement 0.000573 0.000004 NO Predicted change in Energy=-1.314932D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003430 7.876779 6.631095 2 9 0 -2.037232 10.798508 2.859936 3 9 0 2.342447 9.517969 -0.057263 4 8 0 1.068605 8.394220 4.422488 5 7 0 1.132078 11.116376 5.112713 6 7 0 2.111505 10.809643 5.992140 7 7 0 2.805901 12.410153 4.556554 8 7 0 -0.505402 7.375265 6.474979 9 7 0 3.789827 4.382004 12.017634 10 6 0 3.087919 11.611524 5.619436 11 6 0 1.571075 12.065251 4.263156 12 6 0 -0.112800 10.386960 5.120468 13 6 0 -0.073804 9.166410 4.164616 14 6 0 -1.363099 8.304826 4.347046 15 6 0 -1.346720 7.084922 3.417933 16 6 0 -1.492337 7.846327 5.774418 17 6 0 -2.215458 7.206744 8.006659 18 6 0 -0.890031 7.013120 7.750634 19 6 0 3.002943 4.831246 11.298791 20 6 0 0.112466 6.461134 8.677427 21 6 0 -0.128883 6.400414 10.053147 22 6 0 0.812626 5.865478 10.914216 23 6 0 2.024061 5.386097 10.408668 24 6 0 2.279612 5.452120 9.037174 25 6 0 1.329907 5.985721 8.182824 26 6 0 0.038867 9.658244 2.727509 27 6 0 1.155267 9.346859 1.957434 28 6 0 1.257340 9.832687 0.665314 29 6 0 0.283172 10.631626 0.093155 30 6 0 -0.835813 10.950647 0.852023 31 6 0 -0.934680 10.461597 2.140527 32 1 0 4.037347 11.627152 6.134970 33 1 0 0.961454 12.463012 3.464491 34 1 0 0.964897 8.014462 5.313066 35 1 0 -2.224833 8.931068 4.106144 36 1 0 -2.763329 6.975825 8.907236 37 1 0 -1.054046 6.792321 10.460819 38 1 0 0.621003 5.823768 11.980194 39 1 0 3.221349 5.083246 8.647479 40 1 0 1.523406 6.034161 7.118415 41 1 0 1.942401 8.735386 2.376378 42 1 0 0.407178 10.991645 -0.920681 43 1 0 -1.633228 11.571822 0.462381 44 1 0 -0.928403 11.056404 4.845440 45 1 0 -0.262104 10.050394 6.145843 46 1 0 -0.449175 6.493640 3.604160 47 1 0 -2.225400 6.458987 3.588196 48 1 0 -1.343806 7.398844 2.372581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867410 0.000000 3 F 8.718145 5.415849 0.000000 4 O 4.661240 4.227102 4.790998 0.000000 5 N 5.468355 3.901355 5.545138 2.809017 0.000000 6 N 5.930642 5.198350 6.190075 3.063611 1.351575 7 N 7.655295 5.378833 5.465055 4.377658 2.187431 8 N 2.552652 5.208995 7.441211 2.780015 4.305000 9 N 9.347545 12.609107 13.201371 9.010503 10.004666 10 C 7.216392 5.877330 6.096197 3.982633 2.080206 11 C 6.639016 4.073517 5.074415 3.708683 1.347156 12 C 4.115671 2.997134 5.795885 2.419485 1.442854 13 C 4.040963 2.867225 4.877102 1.402810 2.481009 14 C 2.844432 2.980671 5.882238 2.434516 3.836270 15 C 3.700829 3.818231 5.621981 2.925268 5.026862 16 C 1.737305 4.184076 7.176940 2.947257 4.244836 17 C 1.721053 6.278638 9.546890 5.004143 5.904756 18 C 2.542780 6.290005 8.813992 4.101249 5.280555 19 C 8.193850 11.498950 12.302911 7.982480 9.015019 20 C 3.987522 7.568171 9.519026 4.770274 5.951308 21 C 4.706709 8.644496 10.864945 6.092090 6.945373 22 C 6.078876 9.865490 11.664236 6.971555 7.831437 23 C 6.763817 10.137635 11.256529 6.767277 7.853589 24 C 6.291162 9.239982 9.962122 5.605159 6.985845 25 C 4.976120 7.926770 9.022254 4.473172 5.982336 26 C 5.259960 2.372324 3.616783 2.351823 3.001742 27 C 6.426430 3.621304 2.344714 2.644149 3.617667 28 C 7.587508 4.074724 1.341128 4.027551 4.630649 29 C 7.818926 3.614858 2.345949 4.936195 5.113862 30 C 6.895282 2.344838 3.602875 4.786476 4.696120 31 C 5.579087 1.358925 4.057128 3.673493 3.678874 32 H 7.992745 6.950756 6.757595 4.711462 3.121937 33 H 6.839680 3.482553 4.794077 4.181424 2.135223 34 H 4.183752 4.773001 5.744442 0.973704 3.112870 35 H 2.844841 2.252900 6.207935 3.351868 4.130085 36 H 2.459712 7.190964 10.625145 6.067003 6.834966 37 H 4.432035 8.648099 11.383997 6.597967 7.216566 38 H 6.779692 10.723496 12.708693 7.995404 8.685344 39 H 7.114598 9.685687 9.808760 5.783372 7.297827 40 H 4.911717 7.315175 8.018610 3.611750 5.477672 41 H 6.580355 4.508634 2.587486 2.250885 3.716620 42 H 8.852343 4.506163 2.581177 5.977756 6.078066 43 H 7.320098 2.551373 4.504923 5.751479 5.429543 44 H 4.195750 2.288720 6.091120 3.354721 2.078608 45 H 3.531989 3.808929 6.748755 2.735626 2.036521 46 H 4.195191 4.648407 5.508697 2.566227 5.113295 47 H 3.445969 4.404227 6.596361 3.910453 5.940378 48 H 4.595402 3.503722 4.897275 3.318527 5.240073 6 7 8 9 10 6 N 0.000000 7 N 2.259364 0.000000 8 N 4.344685 6.324174 0.000000 9 N 8.968717 11.003955 7.624279 0.000000 10 C 1.317311 1.359066 5.620481 9.679648 0.000000 11 C 2.204087 1.315232 5.585685 11.139438 2.084749 12 C 2.426109 3.595848 3.325529 9.942882 3.463110 13 C 3.288713 4.355248 2.955039 9.974372 4.253420 14 C 4.588389 5.854756 2.475445 10.038880 5.689006 15 C 5.697316 6.848271 3.183967 10.375199 6.708411 16 C 4.670795 6.386435 1.298740 8.881472 5.931229 17 C 5.980116 8.012037 2.301898 7.754388 7.295666 18 C 5.149282 7.279425 1.380719 6.857925 6.442935 19 C 8.043410 10.145759 6.484573 1.156607 8.845026 20 C 5.487845 7.721853 2.463366 5.385421 6.688135 21 C 6.399408 8.656931 3.727652 4.825917 7.560508 22 C 7.096385 9.339474 4.870675 3.504562 8.138102 23 C 6.994870 9.175831 5.082212 2.591313 7.926189 24 C 6.164701 8.292597 4.244954 3.508424 7.090314 25 C 5.355392 7.523412 2.866344 4.829998 6.427382 26 C 4.034769 4.309859 4.421736 11.323199 4.634141 27 C 4.396928 4.343246 5.201270 11.523815 4.719546 28 C 5.482619 4.917634 6.549686 12.845178 5.573025 29 C 6.178391 5.426717 7.207872 13.912140 6.274280 30 C 5.926835 5.395905 6.671594 13.755526 6.209724 31 C 4.922936 4.860659 5.338277 12.523565 5.441181 32 H 2.097043 2.149639 6.231430 9.335907 1.080478 33 H 3.231912 2.144150 6.090966 12.102010 3.144944 34 H 3.096592 4.825319 1.979998 8.131803 4.188072 35 H 5.088207 6.133122 3.314868 10.929859 6.140052 36 H 6.852733 8.914969 3.342703 7.703658 8.156988 37 H 6.791810 9.017737 4.065434 5.629956 7.988716 38 H 7.933306 10.161923 5.829522 3.481599 8.946678 39 H 6.408915 8.401894 4.884852 3.488962 7.197587 40 H 4.941617 6.990079 2.515677 5.645231 5.983446 41 H 4.171914 4.359210 4.963890 10.738656 4.483504 42 H 7.122145 6.145416 8.282922 14.917429 7.095334 43 H 6.721769 6.096796 7.418518 14.650150 6.991854 44 H 3.258351 3.982602 4.047853 10.874267 4.127720 45 H 2.496819 4.184131 2.706260 9.111900 3.733214 46 H 5.557644 6.819656 3.003668 9.654775 6.539504 47 H 6.596658 7.852903 3.483027 10.561830 7.675021 48 H 6.055900 6.863164 4.187260 11.335015 6.923072 11 12 13 14 15 11 C 0.000000 12 C 2.527266 0.000000 13 C 3.334458 1.550779 0.000000 14 C 4.770451 2.548865 1.561374 0.000000 15 C 5.833661 3.914670 2.551557 1.533520 0.000000 16 C 5.428418 2.964050 2.519190 1.504764 2.480718 17 C 7.208102 4.781741 4.815420 3.914725 4.671826 18 C 6.613892 4.347949 4.261738 3.671064 4.357295 19 C 10.192214 8.873866 8.896993 8.913745 9.279362 20 C 7.281445 5.302340 5.264853 4.932412 5.493688 21 C 8.276728 6.342250 6.506041 6.140820 6.780690 22 C 9.124090 7.407275 7.565647 7.335661 7.895827 23 C 9.087552 7.585504 7.594734 7.532270 7.944718 24 C 8.186988 6.739204 6.563257 6.588215 6.884200 25 C 7.237586 5.552508 5.313491 5.229123 5.574654 26 C 3.240302 2.506049 1.523112 2.533801 3.003085 27 C 3.588719 3.562946 2.532751 3.624671 3.675507 28 C 4.245850 4.693921 3.802760 4.770346 4.680625 29 C 4.593788 5.048815 4.341783 5.120527 5.127359 30 C 4.321028 4.365789 3.838936 4.415154 4.667842 31 C 3.654595 3.092103 2.552558 3.115113 3.633659 32 H 3.126998 4.448709 5.180648 6.587817 7.549988 33 H 1.080610 2.864659 3.525552 4.844890 5.852665 34 H 4.228315 2.612905 1.929980 2.537138 3.130359 35 H 4.925106 2.758471 2.164655 1.092154 2.157075 36 H 8.139827 5.744629 5.875768 4.951992 5.670197 37 H 8.550209 6.505900 6.799952 6.305665 7.055035 38 H 9.970527 8.271459 8.528733 8.267845 8.875515 39 H 8.407977 7.189279 6.901183 7.063247 7.226487 40 H 6.672992 5.061208 4.592058 4.600904 4.799510 41 H 3.845233 3.805467 2.729223 3.872369 3.824551 42 H 5.420282 6.093563 5.424304 6.172668 6.096082 43 H 4.995691 5.041168 4.682344 5.082996 5.380487 44 H 2.757574 1.090414 2.183103 2.829936 4.240924 45 H 3.311299 1.089478 2.177647 2.737676 4.172758 46 H 5.963097 4.191692 2.756577 2.160447 1.090818 47 H 6.804336 4.715921 3.505962 2.174061 1.092182 48 H 5.817745 4.242062 2.819323 2.172484 1.091474 16 17 18 19 20 16 C 0.000000 17 C 2.432051 0.000000 18 C 2.227653 1.363743 0.000000 19 C 7.734143 6.611568 5.701337 0.000000 20 C 3.594664 2.534777 1.472628 4.228823 0.000000 21 C 4.717753 3.031844 2.501264 3.717829 1.398050 22 C 5.971109 4.407059 3.771521 2.452555 2.418317 23 C 6.316174 5.201723 4.266648 1.434709 2.794118 24 C 5.532215 4.934200 3.760126 2.454303 2.417447 25 C 4.150583 3.753871 2.484042 3.720365 1.397430 26 C 3.861513 6.241896 5.752505 10.273876 6.754883 27 C 4.881677 7.248104 6.571967 10.538767 7.387363 28 C 6.132641 8.535294 7.922305 11.879915 8.767670 29 C 6.571687 8.977557 8.550262 12.907667 9.545254 30 C 5.856432 8.192012 7.943418 12.701106 9.071488 31 C 4.511738 6.829785 6.585384 11.448997 7.735068 32 H 6.708356 7.882943 6.941088 8.597638 6.968250 33 H 5.715823 7.638875 7.176373 11.125996 7.994874 34 H 2.505816 4.245293 3.222605 7.079224 3.802419 35 H 2.120461 4.264669 4.329265 9.791444 5.697383 36 H 3.491095 1.079131 2.201900 6.600656 2.930515 37 H 4.823421 2.746548 2.724107 4.583358 2.156600 38 H 6.860657 5.074161 4.646177 2.668904 3.401929 39 H 6.173162 5.871862 4.629491 2.672202 3.400680 40 H 3.766295 4.017840 2.680064 4.594734 2.145594 41 H 4.912690 7.164120 6.314388 9.796761 6.944357 42 H 7.637116 10.044954 9.628246 13.928533 10.617724 43 H 6.489753 8.735504 8.628600 13.577822 9.831254 44 H 3.389044 5.144872 4.978933 9.790497 6.073223 45 H 2.551342 3.919768 3.492088 8.028257 4.408175 46 H 2.761877 4.796902 4.202078 8.595814 5.104363 47 H 2.691033 4.481301 4.406378 9.457187 5.600526 48 H 3.434355 5.704342 5.410929 10.254951 6.538433 21 22 23 24 25 21 C 0.000000 22 C 1.383486 0.000000 23 C 2.406326 1.397484 0.000000 24 C 2.780704 2.417892 1.396660 0.000000 25 C 2.407934 2.782541 2.407442 1.384408 0.000000 26 C 8.019138 9.055713 9.010684 7.907230 6.701841 27 C 8.710405 9.615682 9.373675 8.158177 7.076950 28 C 10.091260 10.998931 10.737456 9.503812 8.444961 29 C 10.829330 11.836040 11.702823 10.526564 9.387377 30 C 10.289075 11.394034 11.422459 10.341005 9.114905 31 C 8.930402 10.057584 10.142830 9.109900 7.853100 32 H 7.747797 8.150883 7.827424 7.045809 6.584048 33 H 9.019663 9.952286 9.971632 9.052344 8.022077 34 H 5.125415 6.001183 5.830548 4.707765 3.533346 35 H 6.794415 8.060636 8.386998 7.530483 6.158780 36 H 2.929935 4.248328 5.263140 5.269708 4.273132 37 H 1.084303 2.132855 3.384513 3.864736 3.394569 38 H 2.146709 1.083868 2.151703 3.398599 3.866367 39 H 3.864569 3.398813 2.151047 1.083881 2.146606 40 H 3.387751 3.865458 3.390635 2.142955 1.082938 41 H 8.287044 9.077854 8.702993 7.433690 6.453730 42 H 11.907631 12.903750 12.743258 11.547780 10.429982 43 H 10.999514 12.156702 12.270598 11.237800 9.979476 44 H 7.031194 8.173551 8.474605 7.698701 6.476876 45 H 5.348563 6.434745 6.719665 5.997019 4.817194 46 H 6.457609 7.444705 7.324265 6.168361 4.938347 47 H 6.796647 7.953139 8.107271 7.141448 5.828790 48 H 7.839898 8.942087 8.942727 7.831711 6.550159 26 27 28 29 30 26 C 0.000000 27 C 1.391519 0.000000 28 C 2.401615 1.384204 0.000000 29 C 2.819039 2.426256 1.383718 0.000000 30 C 2.439840 2.785404 2.380333 1.389166 0.000000 31 C 1.392020 2.375720 2.716015 2.388265 1.381734 32 H 5.610279 5.563985 6.392627 7.182509 7.219064 33 H 3.043194 3.466871 3.852473 3.896145 3.513176 34 H 3.200727 3.615493 4.999306 5.878926 5.636013 35 H 2.748409 4.026774 4.977726 5.028525 4.073988 36 H 7.296348 8.323277 9.605036 10.016690 9.187001 37 H 8.319378 9.149551 10.513717 11.136287 10.472262 38 H 10.032660 10.637355 12.020934 12.826977 12.338695 39 H 8.130488 8.197791 9.493654 10.611026 10.566745 40 H 5.883697 6.143713 7.492803 8.486999 8.306950 41 H 2.144389 1.081200 2.145021 3.400276 3.866460 42 H 3.901654 3.398310 2.140407 1.082984 2.165454 43 H 3.404187 3.867991 3.379520 2.166306 1.083305 44 H 2.715896 3.950292 4.873234 4.922658 3.995890 45 H 3.453892 4.477351 5.691424 6.104932 5.400382 46 H 3.319853 3.664260 4.764267 5.475986 5.252491 47 H 4.012846 4.735831 5.661675 5.993260 5.439909 48 H 2.672573 3.195696 3.950229 4.277116 3.896852 31 32 33 34 35 31 C 0.000000 32 H 6.483452 0.000000 33 H 3.058409 4.158273 0.000000 34 H 4.434170 4.813211 4.817347 0.000000 35 H 2.805470 7.113361 4.799872 3.531460 0.000000 36 H 7.828340 8.693071 8.579435 5.281713 5.211856 37 H 9.094234 8.246868 9.228628 5.662961 6.806386 38 H 10.988569 8.917248 10.803364 7.026237 8.930553 39 H 9.409551 7.057000 9.296850 4.980152 8.067860 40 H 7.100968 6.210363 7.416001 2.737300 5.613835 41 H 3.363485 5.184411 4.005177 3.177952 4.516218 42 H 3.384159 7.960164 4.658528 6.930676 6.036757 43 H 2.129963 8.021020 4.066849 6.552420 4.538786 44 H 2.769546 5.162104 2.730774 3.613401 2.596987 45 H 4.082156 4.579471 3.808867 2.518743 3.043940 46 H 4.257068 7.272332 6.135371 2.689397 3.057124 47 H 4.447763 8.509876 6.798504 3.946223 2.525759 48 H 3.098659 7.809671 5.670298 3.788871 2.475713 36 37 38 39 40 36 H 0.000000 37 H 2.317098 0.000000 38 H 4.714235 2.460159 0.000000 39 H 6.282173 4.948549 4.291522 0.000000 40 H 4.739484 4.288325 4.949292 2.474931 0.000000 41 H 8.239664 8.838121 10.122099 7.368890 5.473489 42 H 11.080022 12.219168 13.899110 11.592171 9.510504 43 H 9.680697 11.097200 13.068347 11.518001 9.215900 44 H 6.042869 7.051998 8.982531 8.206982 6.033300 45 H 4.830569 5.464543 7.258368 6.562407 4.501563 46 H 5.806068 6.889764 8.470652 6.395077 4.056129 47 H 5.371096 6.979695 8.884320 7.560164 5.166863 48 H 6.700426 8.116121 9.932148 8.097961 5.710184 41 42 43 44 45 41 H 0.000000 42 H 4.279978 0.000000 43 H 4.949129 2.532336 0.000000 44 H 4.441273 5.919132 4.469188 0.000000 45 H 4.560477 7.160283 6.041231 1.773995 0.000000 46 H 3.500359 6.437358 6.087749 4.752815 4.375574 47 H 4.901129 6.914147 6.021833 4.939546 4.826417 48 H 3.547607 5.178778 4.598518 4.434561 4.736908 46 47 48 46 H 0.000000 47 H 1.776635 0.000000 48 H 1.771030 1.771513 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338309 0.0735372 0.0655833 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1641974752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.1230900291 Hartrees. 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-44707.chk" B after Tr= -0.000825 -0.000041 0.000164 Rot= 1.000000 0.000005 -0.000011 0.000018 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827035 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000020349 0.000002666 -0.000002888 2 9 -0.000005834 0.000002733 -0.000006477 3 9 -0.000000331 0.000001427 -0.000001128 4 8 0.000007477 0.000003159 -0.000003997 5 7 0.000013736 0.000015776 -0.000032540 6 7 0.000008241 -0.000007656 0.000009856 7 7 0.000011729 0.000004710 -0.000003582 8 7 -0.000019594 0.000008786 -0.000015250 9 7 -0.000011696 -0.000004417 0.000009435 10 6 -0.000000525 0.000004554 0.000007718 11 6 -0.000018345 -0.000002264 0.000019332 12 6 -0.000015780 0.000011724 0.000010313 13 6 -0.000009672 -0.000004955 0.000006234 14 6 -0.000002705 -0.000007513 -0.000000545 15 6 -0.000010104 -0.000009641 -0.000006508 16 6 0.000026283 -0.000003759 0.000001720 17 6 0.000001712 -0.000001319 0.000002752 18 6 0.000004829 -0.000005652 0.000014131 19 6 0.000022238 0.000008802 -0.000020877 20 6 -0.000001838 0.000004758 -0.000007597 21 6 -0.000003771 -0.000001053 0.000001858 22 6 0.000000886 -0.000000489 -0.000001828 23 6 -0.000011984 -0.000003134 0.000010851 24 6 0.000007229 -0.000004457 0.000004840 25 6 -0.000002006 0.000003074 -0.000002985 26 6 0.000003821 -0.000005853 -0.000012926 27 6 -0.000005275 -0.000000781 0.000005480 28 6 -0.000000207 -0.000000260 -0.000001127 29 6 0.000005314 0.000001244 -0.000002471 30 6 -0.000002715 0.000003415 0.000000667 31 6 0.000002715 0.000001276 0.000006875 32 1 -0.000000487 0.000000288 0.000000648 33 1 0.000001197 -0.000006883 -0.000004214 34 1 -0.000005993 -0.000000007 -0.000000719 35 1 0.000010009 0.000001676 0.000006422 36 1 0.000001311 -0.000000480 0.000001533 37 1 0.000000298 -0.000001208 -0.000001214 38 1 0.000000132 -0.000000368 -0.000000163 39 1 -0.000000724 0.000000523 0.000000388 40 1 0.000001010 -0.000001594 0.000002722 41 1 0.000000532 -0.000000406 0.000001207 42 1 0.000000296 -0.000001547 0.000000117 43 1 0.000000661 -0.000001111 -0.000000301 44 1 0.000006154 0.000002899 0.000006809 45 1 0.000002734 -0.000005540 -0.000003193 46 1 0.000003771 0.000001270 0.000001053 47 1 0.000004492 -0.000000317 -0.000000868 48 1 0.000001130 -0.000002095 0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032540 RMS 0.000007684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029270 RMS 0.000004795 Search for a local minimum. Step number 10 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.34D-07 DEPred=-1.31D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.19D-03 DXMaxT set to 3.95D-01 ITU= 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00262 0.00295 0.00371 0.00688 0.01030 Eigenvalues --- 0.01062 0.01114 0.01260 0.01447 0.01609 Eigenvalues --- 0.01627 0.01812 0.01868 0.01955 0.02102 Eigenvalues --- 0.02121 0.02137 0.02177 0.02184 0.02209 Eigenvalues --- 0.02212 0.02213 0.02223 0.02238 0.02243 Eigenvalues --- 0.02253 0.02263 0.02280 0.02284 0.02300 Eigenvalues --- 0.02302 0.02385 0.02432 0.02474 0.02589 Eigenvalues --- 0.02646 0.03475 0.04433 0.04669 0.04852 Eigenvalues --- 0.05177 0.05530 0.05568 0.05637 0.05863 Eigenvalues --- 0.06309 0.07175 0.08253 0.09664 0.12815 Eigenvalues --- 0.15324 0.15944 0.15979 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16004 0.16020 0.16037 0.17269 0.17406 Eigenvalues --- 0.19235 0.19498 0.21273 0.21994 0.22404 Eigenvalues --- 0.22884 0.22971 0.23277 0.23501 0.23800 Eigenvalues --- 0.23914 0.24117 0.24455 0.24731 0.24906 Eigenvalues --- 0.24998 0.25015 0.25122 0.25234 0.25671 Eigenvalues --- 0.26478 0.28331 0.28749 0.29166 0.30260 Eigenvalues --- 0.30970 0.32839 0.32993 0.34545 0.34664 Eigenvalues --- 0.34675 0.34719 0.34964 0.35172 0.35392 Eigenvalues --- 0.35474 0.35532 0.35535 0.35578 0.35620 Eigenvalues --- 0.35667 0.35894 0.35932 0.35999 0.36111 Eigenvalues --- 0.39274 0.40135 0.40345 0.42177 0.42779 Eigenvalues --- 0.43394 0.43812 0.46064 0.46067 0.46299 Eigenvalues --- 0.47004 0.47096 0.47291 0.47397 0.47785 Eigenvalues --- 0.48255 0.48408 0.48700 0.50750 0.51665 Eigenvalues --- 0.53053 0.53144 0.54211 0.56904 0.59015 Eigenvalues --- 0.62565 0.64893 1.29997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.07741349D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21329 -0.18618 0.16837 -0.16262 -0.04492 RFO-DIIS coefs: -0.00032 0.01271 -0.00836 -0.00455 0.01257 Iteration 1 RMS(Cart)= 0.00054949 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28303 0.00002 0.00002 0.00003 0.00006 3.28308 R2 3.25232 0.00001 -0.00005 0.00009 0.00004 3.25236 R3 2.56800 0.00000 -0.00001 0.00001 -0.00000 2.56799 R4 2.53436 -0.00000 0.00001 -0.00000 0.00000 2.53437 R5 2.65093 -0.00000 -0.00003 0.00003 0.00000 2.65093 R6 1.84003 -0.00000 0.00001 0.00001 0.00001 1.84005 R7 2.55411 0.00001 0.00003 0.00001 0.00004 2.55415 R8 2.54575 -0.00002 0.00000 -0.00004 -0.00003 2.54572 R9 2.72660 0.00002 0.00000 0.00006 0.00006 2.72666 R10 2.48936 0.00000 -0.00002 0.00002 0.00000 2.48936 R11 2.56826 0.00000 -0.00002 0.00003 0.00001 2.56827 R12 2.48543 0.00001 -0.00001 0.00003 0.00002 2.48545 R13 2.45426 -0.00002 0.00000 -0.00005 -0.00005 2.45421 R14 2.60918 0.00000 0.00001 -0.00001 0.00000 2.60918 R15 2.18567 -0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 0.00000 -0.00001 -0.00000 2.04181 R17 2.04206 -0.00000 0.00000 -0.00001 -0.00001 2.04205 R18 2.93055 0.00002 -0.00004 0.00011 0.00007 2.93062 R19 2.06058 -0.00000 0.00001 -0.00002 -0.00001 2.06057 R20 2.05882 -0.00000 -0.00000 -0.00002 -0.00002 2.05880 R21 2.95057 0.00001 0.00006 -0.00002 0.00004 2.95061 R22 2.87826 0.00001 -0.00003 0.00007 0.00004 2.87831 R23 2.89793 0.00001 0.00000 0.00004 0.00004 2.89798 R24 2.84359 -0.00000 0.00008 -0.00008 0.00000 2.84359 R25 2.06387 -0.00001 0.00002 -0.00006 -0.00004 2.06383 R26 2.06135 0.00000 0.00001 0.00000 0.00001 2.06136 R27 2.06393 -0.00000 0.00001 -0.00001 0.00000 2.06393 R28 2.06259 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 0.00000 -0.00001 0.00002 0.00001 2.57711 R30 2.03926 0.00000 -0.00000 0.00001 0.00000 2.03927 R31 2.78286 -0.00000 0.00003 -0.00005 -0.00002 2.78285 R32 2.71121 -0.00000 0.00000 -0.00002 -0.00001 2.71120 R33 2.64193 0.00000 0.00001 0.00000 0.00001 2.64194 R34 2.64076 0.00000 -0.00001 0.00002 0.00001 2.64077 R35 2.61441 0.00000 -0.00001 0.00001 0.00000 2.61441 R36 2.04904 -0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 -0.00000 0.00001 -0.00000 0.00000 2.64087 R38 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63931 -0.00000 -0.00000 -0.00001 -0.00001 2.63930 R40 2.61615 0.00001 -0.00000 0.00001 0.00001 2.61616 R41 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R42 2.04646 -0.00000 0.00000 -0.00001 -0.00001 2.04645 R43 2.62959 -0.00000 0.00001 -0.00002 -0.00000 2.62959 R44 2.63054 0.00001 0.00001 0.00001 0.00002 2.63056 R45 2.61577 0.00000 -0.00001 0.00001 -0.00000 2.61576 R46 2.04317 0.00000 0.00001 -0.00002 -0.00001 2.04316 R47 2.61485 -0.00000 0.00000 -0.00001 -0.00001 2.61484 R48 2.62514 0.00000 -0.00000 0.00001 0.00001 2.62515 R49 2.04654 -0.00000 0.00000 -0.00001 -0.00000 2.04654 R50 2.61110 0.00000 -0.00000 0.00001 0.00000 2.61110 R51 2.04715 -0.00000 0.00000 -0.00001 -0.00000 2.04714 A1 1.55986 -0.00000 0.00003 -0.00004 -0.00002 1.55985 A2 1.87138 -0.00001 -0.00004 0.00002 -0.00001 1.87137 A3 1.91138 0.00000 -0.00003 0.00002 -0.00001 1.91137 A4 2.10250 -0.00000 -0.00010 0.00003 -0.00007 2.10243 A5 2.26611 0.00000 0.00013 -0.00005 0.00009 2.26619 A6 1.78737 -0.00000 0.00002 -0.00003 -0.00001 1.78736 A7 1.78768 -0.00000 0.00002 -0.00004 -0.00002 1.78766 A8 1.96255 0.00001 0.00002 0.00003 0.00005 1.96261 A9 2.00994 -0.00000 -0.00001 0.00003 0.00001 2.00996 A10 2.12366 0.00000 0.00001 -0.00001 -0.00001 2.12365 A11 2.14957 0.00000 0.00001 -0.00001 -0.00000 2.14956 A12 1.92834 0.00000 0.00000 0.00002 0.00003 1.92837 A13 2.14304 -0.00000 0.00007 -0.00008 -0.00000 2.14304 A14 2.21180 0.00000 -0.00008 0.00005 -0.00003 2.21178 A15 1.95290 0.00001 0.00006 0.00001 0.00007 1.95298 A16 1.91094 -0.00001 0.00005 -0.00006 -0.00000 1.91094 A17 1.85404 -0.00000 -0.00012 0.00003 -0.00009 1.85395 A18 1.92468 0.00000 0.00000 0.00008 0.00008 1.92476 A19 1.91815 -0.00001 0.00002 -0.00008 -0.00006 1.91808 A20 1.90132 0.00000 -0.00002 0.00002 -0.00000 1.90132 A21 1.91816 -0.00000 0.00005 -0.00012 -0.00007 1.91809 A22 1.92542 -0.00000 0.00010 -0.00013 -0.00003 1.92538 A23 1.86602 -0.00000 -0.00019 0.00017 -0.00001 1.86601 A24 1.91934 0.00001 -0.00004 0.00014 0.00010 1.91943 A25 1.90633 0.00000 0.00009 -0.00001 0.00008 1.90641 A26 1.92785 -0.00000 -0.00000 -0.00006 -0.00006 1.92779 A27 1.93837 0.00000 0.00006 -0.00001 0.00004 1.93842 A28 1.92825 0.00000 0.00019 -0.00011 0.00008 1.92833 A29 1.88531 -0.00000 -0.00002 -0.00005 -0.00007 1.88524 A30 1.91053 -0.00000 -0.00005 0.00001 -0.00004 1.91049 A31 1.90808 0.00000 -0.00011 0.00015 0.00004 1.90812 A32 1.89250 -0.00000 -0.00008 0.00002 -0.00006 1.89243 A33 1.91405 -0.00001 0.00007 -0.00012 -0.00005 1.91400 A34 1.93142 0.00000 -0.00003 0.00009 0.00005 1.93147 A35 1.92997 0.00000 0.00004 -0.00001 0.00003 1.93000 A36 1.90149 0.00000 -0.00004 0.00003 -0.00002 1.90148 A37 1.89359 -0.00000 0.00001 -0.00003 -0.00001 1.89357 A38 1.89261 -0.00000 -0.00005 0.00005 0.00000 1.89261 A39 1.98377 0.00000 -0.00004 0.00003 -0.00002 1.98376 A40 2.13780 0.00000 -0.00015 0.00012 -0.00003 2.13777 A41 2.16147 -0.00000 0.00019 -0.00015 0.00004 2.16152 A42 1.92859 0.00000 0.00000 0.00001 0.00002 1.92860 A43 2.11516 0.00000 -0.00007 0.00006 -0.00001 2.11515 A44 2.23919 -0.00000 0.00007 -0.00007 0.00000 2.23919 A45 1.98992 -0.00000 -0.00001 -0.00003 -0.00003 1.98988 A46 2.08304 -0.00000 0.00004 -0.00003 0.00000 2.08304 A47 2.21017 0.00001 -0.00003 0.00006 0.00003 2.21020 A48 2.11537 -0.00000 0.00001 -0.00001 -0.00000 2.11537 A49 2.09191 0.00000 0.00001 -0.00000 0.00001 2.09192 A50 2.07591 -0.00000 -0.00002 0.00001 -0.00001 2.07590 A51 2.10803 -0.00000 0.00001 -0.00001 -0.00000 2.10803 A52 2.09621 -0.00000 0.00002 -0.00001 0.00001 2.09622 A53 2.07876 0.00000 -0.00003 0.00002 -0.00001 2.07875 A54 2.09141 0.00000 0.00001 -0.00000 0.00001 2.09142 A55 2.10213 -0.00000 -0.00001 0.00000 -0.00001 2.10212 A56 2.08960 -0.00000 -0.00000 -0.00000 -0.00000 2.08960 A57 2.09402 0.00001 0.00001 0.00000 0.00001 2.09403 A58 2.09750 -0.00001 0.00001 -0.00003 -0.00001 2.09748 A59 2.09167 0.00000 -0.00002 0.00002 -0.00000 2.09167 A60 2.09290 -0.00000 0.00001 -0.00002 -0.00001 2.09289 A61 2.08972 0.00000 -0.00000 0.00001 0.00001 2.08973 A62 2.10056 0.00000 -0.00001 0.00000 -0.00000 2.10056 A63 2.10639 0.00000 0.00001 -0.00000 0.00001 2.10640 A64 2.08097 0.00000 0.00000 0.00002 0.00002 2.08099 A65 2.09582 -0.00000 -0.00001 -0.00001 -0.00003 2.09579 A66 2.10510 -0.00001 -0.00007 0.00003 -0.00004 2.10506 A67 2.13233 0.00002 0.00008 -0.00003 0.00004 2.13238 A68 2.04529 -0.00000 0.00000 -0.00001 -0.00000 2.04528 A69 2.09118 0.00000 0.00001 0.00000 0.00001 2.09119 A70 2.09002 -0.00000 -0.00005 0.00003 -0.00002 2.08999 A71 2.10193 -0.00000 0.00004 -0.00003 0.00001 2.10195 A72 2.07173 0.00000 -0.00000 0.00001 0.00001 2.07174 A73 2.07411 -0.00000 0.00001 -0.00002 -0.00001 2.07410 A74 2.13734 0.00000 -0.00001 0.00001 -0.00000 2.13734 A75 2.06441 -0.00000 0.00001 -0.00001 -0.00000 2.06441 A76 2.09257 -0.00000 0.00003 -0.00002 0.00001 2.09258 A77 2.12620 0.00000 -0.00004 0.00003 -0.00001 2.12619 A78 2.07804 0.00000 0.00001 -0.00000 0.00001 2.07805 A79 2.12719 -0.00000 -0.00003 0.00001 -0.00002 2.12717 A80 2.07795 -0.00000 0.00002 -0.00001 0.00001 2.07796 A81 2.07977 0.00001 0.00001 0.00004 0.00005 2.07982 A82 2.05328 -0.00001 0.00001 -0.00005 -0.00004 2.05324 A83 2.15010 -0.00000 -0.00002 0.00001 -0.00001 2.15009 A84 3.13986 -0.00003 0.00013 -0.00128 -0.00115 3.13871 A85 3.14432 0.00001 -0.00012 0.00060 0.00047 3.14479 D1 -0.00090 0.00000 -0.00018 0.00007 -0.00011 -0.00101 D2 3.12346 -0.00000 -0.00034 0.00013 -0.00021 3.12325 D3 0.00787 -0.00000 0.00024 -0.00013 0.00011 0.00798 D4 -3.11148 -0.00000 0.00003 -0.00008 -0.00005 -3.11153 D5 1.15805 0.00000 0.00021 -0.00008 0.00013 1.15819 D6 -0.96120 -0.00000 0.00017 -0.00009 0.00008 -0.96112 D7 -3.05809 0.00000 0.00023 -0.00005 0.00018 -3.05791 D8 0.00902 0.00000 -0.00029 0.00024 -0.00005 0.00897 D9 3.07281 0.00001 -0.00020 0.00030 0.00010 3.07292 D10 -0.01120 0.00000 0.00030 -0.00019 0.00010 -0.01109 D11 3.13171 -0.00000 0.00028 -0.00039 -0.00011 3.13160 D12 -3.06544 -0.00000 0.00020 -0.00026 -0.00006 -3.06550 D13 0.07747 -0.00001 0.00019 -0.00046 -0.00027 0.07720 D14 -1.58976 -0.00000 -0.00049 -0.00002 -0.00051 -1.59026 D15 2.55410 -0.00001 -0.00057 -0.00009 -0.00065 2.55345 D16 0.50355 -0.00000 -0.00051 -0.00009 -0.00060 0.50295 D17 1.45629 0.00000 -0.00038 0.00005 -0.00032 1.45597 D18 -0.68304 -0.00000 -0.00046 -0.00002 -0.00047 -0.68351 D19 -2.73358 0.00000 -0.00040 -0.00002 -0.00042 -2.73400 D20 -0.00429 -0.00000 0.00021 -0.00023 -0.00002 -0.00430 D21 3.13069 -0.00000 0.00011 -0.00011 0.00000 3.13070 D22 -0.00213 0.00000 -0.00004 0.00012 0.00008 -0.00205 D23 -3.13700 0.00000 0.00006 -0.00000 0.00006 -3.13694 D24 0.00789 -0.00000 -0.00016 0.00005 -0.00011 0.00778 D25 -3.13508 0.00000 -0.00014 0.00025 0.00011 -3.13497 D26 -0.00634 -0.00000 0.00007 0.00001 0.00008 -0.00626 D27 -3.13043 0.00000 0.00024 -0.00005 0.00019 -3.13025 D28 0.01277 0.00000 0.00012 -0.00012 0.00000 0.01277 D29 -3.13992 0.00000 -0.00005 0.00006 0.00001 -3.13990 D30 0.88829 -0.00000 -0.00024 0.00022 -0.00003 0.88826 D31 3.01118 -0.00000 -0.00012 0.00007 -0.00005 3.01113 D32 -1.15371 0.00000 -0.00010 0.00008 -0.00001 -1.15373 D33 3.01977 -0.00000 -0.00013 0.00021 0.00008 3.01985 D34 -1.14052 -0.00000 -0.00001 0.00006 0.00005 -1.14047 D35 0.97777 0.00000 0.00001 0.00007 0.00009 0.97786 D36 -1.16705 -0.00000 -0.00014 0.00023 0.00008 -1.16697 D37 0.95584 -0.00000 -0.00002 0.00008 0.00006 0.95590 D38 3.07413 0.00000 0.00000 0.00009 0.00009 3.07422 D39 -1.01735 0.00000 -0.00003 -0.00004 -0.00007 -1.01742 D40 1.10617 0.00000 0.00008 -0.00011 -0.00003 1.10614 D41 -3.10963 -0.00000 0.00008 -0.00018 -0.00010 -3.10974 D42 -3.13591 0.00001 -0.00012 0.00010 -0.00002 -3.13593 D43 -1.01238 0.00000 -0.00002 0.00003 0.00001 -1.01237 D44 1.05500 0.00000 -0.00001 -0.00004 -0.00006 1.05494 D45 1.04191 -0.00000 -0.00020 0.00006 -0.00014 1.04177 D46 -3.11775 -0.00000 -0.00009 -0.00002 -0.00011 -3.11786 D47 -1.05037 -0.00001 -0.00009 -0.00009 -0.00018 -1.05055 D48 -0.03160 0.00000 0.00021 -0.00011 0.00010 -0.03150 D49 -3.13973 0.00000 0.00002 0.00012 0.00014 -3.13959 D50 2.04313 -0.00000 0.00021 -0.00016 0.00005 2.04318 D51 -1.06500 -0.00000 0.00002 0.00007 0.00009 -1.06491 D52 -2.12693 0.00001 0.00021 -0.00002 0.00019 -2.12675 D53 1.04812 0.00001 0.00002 0.00021 0.00023 1.04835 D54 0.99115 -0.00000 0.00004 -0.00028 -0.00025 0.99091 D55 3.08937 -0.00000 0.00001 -0.00027 -0.00027 3.08910 D56 -1.09634 0.00000 -0.00005 -0.00016 -0.00021 -1.09656 D57 -1.14269 -0.00000 -0.00021 -0.00014 -0.00035 -1.14304 D58 0.95553 -0.00000 -0.00024 -0.00013 -0.00037 0.95516 D59 3.05300 0.00000 -0.00030 -0.00002 -0.00032 3.05268 D60 3.06983 -0.00000 -0.00002 -0.00026 -0.00028 3.06955 D61 -1.11514 -0.00000 -0.00005 -0.00025 -0.00030 -1.11544 D62 0.98233 0.00000 -0.00010 -0.00014 -0.00024 0.98209 D63 2.39171 0.00000 0.00022 0.00014 0.00036 2.39207 D64 -0.76888 -0.00000 0.00004 0.00021 0.00025 -0.76863 D65 -1.75159 0.00000 0.00039 0.00006 0.00045 -1.75115 D66 1.37100 -0.00000 0.00021 0.00013 0.00033 1.37133 D67 0.32872 0.00000 0.00018 0.00026 0.00043 0.32916 D68 -2.83187 0.00000 -0.00000 0.00032 0.00032 -2.83155 D69 -0.01317 0.00000 -0.00025 0.00017 -0.00009 -0.01325 D70 3.14047 0.00000 -0.00007 -0.00003 -0.00010 3.14038 D71 3.10419 0.00000 -0.00003 0.00012 0.00008 3.10427 D72 -0.02535 0.00000 0.00015 -0.00008 0.00007 -0.02528 D73 2.85294 0.00000 0.00033 0.00002 0.00035 2.85329 D74 -0.28960 0.00000 0.00031 0.00003 0.00034 -0.28926 D75 -0.30128 0.00000 0.00014 0.00023 0.00036 -0.30092 D76 2.83936 0.00000 0.00012 0.00023 0.00035 2.83971 D77 3.12807 0.00000 -0.00002 0.00004 0.00002 3.12808 D78 -0.03439 0.00000 -0.00000 0.00002 0.00002 -0.03438 D79 -0.01259 0.00000 0.00000 0.00003 0.00003 -0.01255 D80 3.10814 0.00000 0.00002 0.00001 0.00003 3.10817 D81 -3.13125 -0.00000 0.00003 -0.00004 -0.00001 -3.13126 D82 0.00520 -0.00000 0.00002 -0.00002 -0.00000 0.00519 D83 0.00941 -0.00000 0.00001 -0.00003 -0.00003 0.00939 D84 -3.13732 -0.00000 -0.00001 -0.00001 -0.00002 -3.13734 D85 0.00669 -0.00000 -0.00001 -0.00001 -0.00001 0.00667 D86 3.13846 -0.00000 0.00000 -0.00001 -0.00001 3.13845 D87 -3.11424 -0.00000 -0.00003 0.00001 -0.00001 -3.11426 D88 0.01753 -0.00000 -0.00001 0.00001 -0.00001 0.01752 D89 3.14112 -0.00000 0.00000 0.00000 0.00001 3.14112 D90 0.00252 -0.00000 0.00001 -0.00002 -0.00001 0.00251 D91 0.00927 -0.00000 -0.00001 0.00001 -0.00000 0.00927 D92 -3.12932 -0.00000 -0.00000 -0.00001 -0.00002 -3.12934 D93 3.13895 0.00000 0.00000 -0.00000 0.00000 3.13895 D94 -0.00105 0.00000 0.00000 -0.00001 -0.00001 -0.00106 D95 -0.00565 0.00000 0.00000 0.00001 0.00002 -0.00563 D96 3.13753 0.00000 0.00000 0.00001 0.00001 3.13754 D97 -0.00040 0.00000 -0.00001 0.00001 0.00000 -0.00039 D98 -3.13680 0.00000 0.00001 -0.00001 -0.00001 -3.13681 D99 3.13960 0.00000 -0.00001 0.00002 0.00001 3.13961 D100 0.00319 0.00000 0.00001 -0.00000 0.00000 0.00319 D101 -3.11108 0.00000 -0.00020 0.00025 0.00005 -3.11103 D102 0.01921 0.00000 -0.00013 0.00015 0.00002 0.01923 D103 -0.00133 0.00000 -0.00002 0.00003 0.00001 -0.00132 D104 3.12896 0.00000 0.00005 -0.00007 -0.00002 3.12894 D105 -0.02412 -0.00000 0.00020 -0.00030 -0.00011 -0.02423 D106 3.10854 -0.00000 0.00021 -0.00024 -0.00003 3.10851 D107 -3.13334 -0.00000 0.00001 -0.00008 -0.00007 -3.13340 D108 -0.00068 -0.00000 0.00003 -0.00001 0.00001 -0.00066 D109 -3.14079 0.00000 -0.00000 -0.00001 -0.00001 -3.14081 D110 0.00244 0.00000 -0.00001 -0.00002 -0.00002 0.00242 D111 0.01218 0.00000 -0.00007 0.00008 0.00001 0.01219 D112 -3.12777 0.00000 -0.00007 0.00008 0.00000 -3.12777 D113 -3.14140 -0.00000 0.00001 -0.00001 0.00000 -3.14140 D114 -0.00181 0.00000 -0.00000 0.00005 0.00005 -0.00176 D115 -0.00145 -0.00000 0.00002 -0.00001 0.00001 -0.00144 D116 3.13814 0.00000 0.00000 0.00006 0.00006 3.13820 D117 -0.00056 0.00000 -0.00001 0.00002 0.00001 -0.00055 D118 3.14118 0.00000 -0.00003 0.00006 0.00004 3.14121 D119 -3.14012 -0.00000 0.00001 -0.00005 -0.00004 -3.14015 D120 0.00162 -0.00000 -0.00001 -0.00000 -0.00001 0.00161 D121 3.13443 0.00000 -0.00000 0.00006 0.00005 3.13448 D122 0.00164 0.00000 -0.00002 -0.00001 -0.00003 0.00162 D123 -0.00731 0.00000 0.00002 0.00002 0.00003 -0.00727 D124 -3.14009 -0.00000 0.00000 -0.00005 -0.00005 -3.14014 Item Value Threshold Converged? Maximum Force 0.000029 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002911 0.000006 NO RMS Displacement 0.000549 0.000004 NO Predicted change in Energy=-5.026691D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003586 7.876391 6.631034 2 9 0 -2.037182 10.798980 2.859934 3 9 0 2.341973 9.517327 -0.057577 4 8 0 1.068546 8.394276 4.422392 5 7 0 1.132437 11.116454 5.112664 6 7 0 2.111651 10.809925 5.992434 7 7 0 2.806497 12.409945 4.556494 8 7 0 -0.505436 7.375466 6.475095 9 7 0 3.789143 4.382246 12.018563 10 6 0 3.088199 11.611637 5.619706 11 6 0 1.571680 12.065073 4.262975 12 6 0 -0.112534 10.387132 5.120503 13 6 0 -0.073830 9.166550 4.164617 14 6 0 -1.363159 8.305002 4.347152 15 6 0 -1.347011 7.085120 3.417969 16 6 0 -1.492372 7.846394 5.774493 17 6 0 -2.215606 7.206165 8.006529 18 6 0 -0.890089 7.012953 7.750639 19 6 0 3.003180 4.831556 11.298756 20 6 0 0.112466 6.461079 8.677420 21 6 0 -0.129180 6.399631 10.053060 22 6 0 0.812409 5.864818 10.914118 23 6 0 2.024217 5.386282 10.408655 24 6 0 2.280053 5.453009 9.037253 25 6 0 1.330267 5.986486 8.182907 26 6 0 0.038713 9.658266 2.727436 27 6 0 1.154955 9.346586 1.957256 28 6 0 1.257010 9.832317 0.665100 29 6 0 0.282959 10.631426 0.092988 30 6 0 -0.835883 10.950736 0.851951 31 6 0 -0.934725 10.461808 2.140506 32 1 0 4.037505 11.627362 6.135460 33 1 0 0.962312 12.462570 3.463990 34 1 0 0.964834 8.014461 5.312953 35 1 0 -2.224837 8.931354 4.106422 36 1 0 -2.763519 6.974984 8.907015 37 1 0 -1.054642 6.790865 10.460693 38 1 0 0.620553 5.822550 11.980033 39 1 0 3.222068 5.084787 8.647616 40 1 0 1.524012 6.035465 7.118571 41 1 0 1.941992 8.734975 2.376172 42 1 0 0.406909 10.991318 -0.920898 43 1 0 -1.633207 11.572030 0.462321 44 1 0 -0.928113 11.056691 4.845709 45 1 0 -0.261649 10.050512 6.145878 46 1 0 -0.449338 6.493929 3.603905 47 1 0 -2.225557 6.459065 3.588480 48 1 0 -1.344443 7.399058 2.372623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867922 0.000000 3 F 8.718096 5.415857 0.000000 4 O 4.661390 4.227224 4.790928 0.000000 5 N 5.469016 3.901546 5.545411 2.809058 0.000000 6 N 5.931196 5.198604 6.190839 3.064059 1.351597 7 N 7.655971 5.379102 5.465590 4.377677 2.187446 8 N 2.552644 5.209230 7.441177 2.780104 4.305094 9 N 9.347496 12.609561 13.202141 9.011096 10.004953 10 C 7.216972 5.877608 6.097093 3.982960 2.080217 11 C 6.639715 4.073745 5.074597 3.708545 1.347139 12 C 4.116273 2.997342 5.796005 2.419459 1.442887 13 C 4.041187 2.867364 4.877097 1.402811 2.481129 14 C 2.844437 2.980948 5.882124 2.434506 3.836439 15 C 3.700559 3.818441 5.621713 2.925350 5.027057 16 C 1.737334 4.184404 7.176856 2.947313 4.245107 17 C 1.721076 6.279140 9.546874 5.004328 5.905439 18 C 2.542815 6.290376 8.813987 4.101406 5.280932 19 C 8.193893 11.499092 12.302844 7.982492 9.014841 20 C 3.987554 7.568456 9.519009 4.770388 5.951499 21 C 4.706728 8.644987 10.865156 6.092420 6.946050 22 C 6.078901 9.865900 11.664411 6.971819 7.831919 23 C 6.763864 10.137822 11.256488 6.767324 7.853513 24 C 6.291225 9.239978 9.961850 5.604975 6.985273 25 C 4.976176 7.926780 9.021972 4.472966 5.981814 26 C 5.260108 2.372367 3.616790 2.351829 3.001975 27 C 6.426441 3.621328 2.344721 2.644099 3.617947 28 C 7.587535 4.074731 1.341129 4.027496 4.630913 29 C 7.819056 3.614847 2.345938 4.936165 5.114099 30 C 6.895530 2.344813 3.602869 4.786479 4.696320 31 C 5.579374 1.358924 4.057137 3.673525 3.679054 32 H 7.993268 6.951051 6.758757 4.711917 3.121948 33 H 6.840435 3.482726 4.793679 4.181009 2.135204 34 H 4.183868 4.773148 5.744364 0.973712 3.112968 35 H 2.844832 2.253214 6.207898 3.351814 4.130190 36 H 2.459726 7.191501 10.625134 6.067203 6.835740 37 H 4.432046 8.648809 11.384402 6.598479 7.217718 38 H 6.779707 10.724020 12.709002 7.995774 8.686092 39 H 7.114662 9.685503 9.808281 5.782983 7.296811 40 H 4.911806 7.314996 8.018075 3.611207 5.476626 41 H 6.580255 4.508654 2.587507 2.250778 3.716882 42 H 8.852453 4.506137 2.581171 5.977720 6.078315 43 H 7.320431 2.551343 4.504903 5.751500 5.429735 44 H 4.196341 2.289050 6.091414 3.354742 2.078630 45 H 3.532761 3.809219 6.748777 2.735496 2.036477 46 H 4.195103 4.648462 5.508067 2.566166 5.113325 47 H 3.445471 4.404671 6.596138 3.910443 5.940583 48 H 4.595070 3.503830 4.897203 3.318814 5.240400 6 7 8 9 10 6 N 0.000000 7 N 2.259380 0.000000 8 N 4.344838 6.324232 0.000000 9 N 8.969018 11.004183 7.624488 0.000000 10 C 1.317313 1.359071 5.620591 9.679917 0.000000 11 C 2.204085 1.315242 5.585722 11.139664 2.084743 12 C 2.426111 3.595917 3.325571 9.943087 3.463135 13 C 3.289061 4.355395 2.955092 9.974798 4.253724 14 C 4.588670 5.854947 2.475452 10.039162 5.689272 15 C 5.697753 6.848476 3.184112 10.375733 6.708807 16 C 4.671082 6.386689 1.298714 8.881618 5.931496 17 C 5.980704 8.012714 2.301876 7.754221 7.296263 18 C 5.149634 7.279756 1.380720 6.857915 6.443256 19 C 8.043183 10.145382 6.484565 1.156606 8.844678 20 C 5.488020 7.721972 2.463361 5.385418 6.688262 21 C 6.400055 8.657616 3.727688 4.825588 7.561161 22 C 7.096837 9.339939 4.870698 3.504107 8.138546 23 C 6.994752 9.175598 5.082213 2.591304 7.925978 24 C 6.164077 8.291762 4.244932 3.508860 7.089529 25 C 5.354839 7.522696 2.866303 4.830312 6.426713 26 C 4.035294 4.310199 4.421789 11.323743 4.634679 27 C 4.397646 4.343708 5.201257 11.524475 4.720321 28 C 5.483303 4.918132 6.549685 12.845860 5.573810 29 C 6.178951 5.427178 7.207921 13.912761 6.274934 30 C 5.927254 5.396281 6.671693 13.756059 6.210209 31 C 4.923305 4.860964 5.338394 12.524057 5.441586 32 H 2.097039 2.149640 6.231555 9.336182 1.080477 33 H 3.231910 2.144143 6.090949 12.102204 3.144931 34 H 3.097016 4.825374 1.980045 8.132338 4.188371 35 H 5.088339 6.133308 3.314776 10.929973 6.140219 36 H 6.853381 8.915767 3.342687 7.703337 8.157668 37 H 6.792908 9.018981 4.065511 5.629446 7.989876 38 H 7.934017 10.162729 5.829558 3.480793 8.947433 39 H 6.407826 8.400471 4.884808 3.489760 7.196244 40 H 4.940544 6.988776 2.515616 5.645695 5.982221 41 H 4.172715 4.359653 4.963803 10.739364 4.484361 42 H 7.122724 6.145921 8.282962 14.918076 7.096028 43 H 6.722121 6.097157 7.418656 14.650652 6.992272 44 H 3.258226 3.982744 4.047835 10.874307 4.127686 45 H 2.496559 4.184087 2.706231 9.111892 3.733021 46 H 5.558017 6.819613 3.003995 9.655589 6.539767 47 H 6.596996 7.853126 3.482980 10.562012 7.675343 48 H 6.056536 6.863569 4.187453 11.335741 6.923705 11 12 13 14 15 11 C 0.000000 12 C 2.527334 0.000000 13 C 3.334489 1.550818 0.000000 14 C 4.770587 2.549000 1.561394 0.000000 15 C 5.833757 3.914823 2.551631 1.533543 0.000000 16 C 5.428661 2.964289 2.519280 1.504765 2.480700 17 C 7.208794 4.782323 4.815662 3.914735 4.671616 18 C 6.614229 4.348252 4.261903 3.671091 4.357295 19 C 10.191917 8.873721 8.896972 8.913728 9.279522 20 C 7.281578 5.302469 5.264948 4.932418 5.493754 21 C 8.277393 6.342757 6.506356 6.140890 6.780667 22 C 9.124546 7.407619 7.565885 7.335709 7.895852 23 C 9.087377 7.585430 7.594750 7.532267 7.944867 24 C 8.186264 6.738767 6.563059 6.588164 6.884456 25 C 7.236944 5.552088 5.313280 5.229060 5.574895 26 C 3.240461 2.506170 1.523135 2.533781 3.003023 27 C 3.588896 3.563060 2.532740 3.624555 3.675288 28 C 4.246048 4.694048 3.802762 4.770271 4.680417 29 C 4.594011 5.048960 4.341811 5.120534 5.127239 30 C 4.321249 4.365938 3.838984 4.415242 4.667835 31 C 3.654777 3.092241 2.552618 3.115230 3.633719 32 H 3.126993 4.448722 5.181013 6.588117 7.550479 33 H 1.080606 2.864746 3.525368 4.844911 5.852526 34 H 4.228259 2.612915 1.929976 2.537072 3.130378 35 H 4.925266 2.758527 2.164609 1.092134 2.157110 36 H 8.140642 5.745272 5.876029 4.952000 5.669942 37 H 8.551406 6.506791 6.800474 6.305805 7.054929 38 H 9.971294 8.271999 8.529081 8.267923 8.875490 39 H 8.406738 7.188530 6.900798 7.063149 7.226827 40 H 6.671796 5.060391 4.591583 4.600795 4.799897 41 H 3.845349 3.805529 2.729163 3.872165 3.824252 42 H 5.420533 6.093717 5.424330 6.172665 6.095932 43 H 4.995935 5.041338 4.682412 5.083140 5.380531 44 H 2.757785 1.090408 2.183190 2.830126 4.241142 45 H 3.311325 1.089469 2.177627 2.737799 4.172894 46 H 5.962929 4.191722 2.756502 2.160432 1.090823 47 H 6.804504 4.716108 3.506043 2.174120 1.092183 48 H 5.817981 4.242291 2.819526 2.172522 1.091473 16 17 18 19 20 16 C 0.000000 17 C 2.432066 0.000000 18 C 2.227673 1.363747 0.000000 19 C 7.734128 6.611600 5.701331 0.000000 20 C 3.594662 2.534792 1.472618 4.228827 0.000000 21 C 4.717792 3.031824 2.501257 3.717835 1.398054 22 C 5.971131 4.407057 3.771512 2.452561 2.418318 23 C 6.316170 5.201757 4.266647 1.434703 2.794128 24 C 5.532187 4.934258 3.760133 2.454285 2.417461 25 C 4.150543 3.753923 2.484043 3.720352 1.397433 26 C 3.861561 6.242081 5.752645 10.273886 6.754980 27 C 4.881620 7.248158 6.572012 10.538741 7.387391 28 C 6.132609 8.535357 7.922356 11.879873 8.767697 29 C 6.571735 8.977715 8.550381 12.907647 9.545331 30 C 5.856563 8.192279 7.943612 12.701122 9.071624 31 C 4.511898 6.830087 6.585605 11.449034 7.735224 32 H 6.708619 7.883481 6.941380 8.597234 6.968355 33 H 5.716029 7.639609 7.176704 11.125695 7.994998 34 H 2.505819 4.245455 3.222743 7.079236 3.802521 35 H 2.120402 4.264646 4.329219 9.791332 5.697304 36 H 3.491112 1.079133 2.201905 6.600722 2.930547 37 H 4.823507 2.746494 2.724113 4.583358 2.156609 38 H 6.860694 5.074142 4.646167 2.668917 3.401929 39 H 6.173108 5.871928 4.629495 2.672187 3.400690 40 H 3.766243 4.017929 2.680089 4.594702 2.145605 41 H 4.912537 7.164063 6.314344 9.796700 6.944314 42 H 7.637151 10.045095 9.628352 13.928505 10.617791 43 H 6.489944 8.735848 8.628847 13.577865 9.831432 44 H 3.389253 5.145383 4.979145 9.790260 6.073258 45 H 2.551616 3.920495 3.492415 8.027999 4.408253 46 H 2.761979 4.796882 4.202268 8.596168 5.104632 47 H 2.690890 4.480783 4.406114 9.457105 5.600328 48 H 3.434343 5.704124 5.410969 10.255231 6.538568 21 22 23 24 25 21 C 0.000000 22 C 1.383486 0.000000 23 C 2.406334 1.397486 0.000000 24 C 2.780713 2.417889 1.396656 0.000000 25 C 2.407934 2.782533 2.407439 1.384413 0.000000 26 C 8.019455 9.055971 9.010726 7.907059 6.701659 27 C 8.710660 9.615894 9.373674 8.157950 7.076704 28 C 10.091514 10.999140 10.737444 9.503573 8.444715 29 C 10.829635 11.836288 11.702841 10.526361 9.387178 30 C 10.289431 11.394324 11.422517 10.340852 9.114762 31 C 8.930772 10.057885 10.142908 9.109774 7.852980 32 H 7.748421 8.151302 7.827171 7.044975 6.583362 33 H 9.020334 9.952748 9.971452 9.051610 8.021423 34 H 5.125735 6.001437 5.830591 4.707574 3.533109 35 H 6.794403 8.060597 8.386902 7.530340 6.158631 36 H 2.929879 4.248316 5.263203 5.269819 4.273235 37 H 1.084301 2.132847 3.384514 3.864743 3.394573 38 H 2.146706 1.083868 2.151704 3.398596 3.866359 39 H 3.864577 3.398814 2.151047 1.083880 2.146609 40 H 3.387756 3.865447 3.390619 2.142941 1.082935 41 H 8.287231 9.078011 8.702947 7.433411 6.453416 42 H 11.907928 12.903993 12.743268 11.547567 10.429775 43 H 10.999913 12.157029 12.270688 11.237682 9.979375 44 H 7.031572 8.173771 8.474441 7.698222 6.476430 45 H 5.349070 6.435040 6.719486 5.996443 4.816636 46 H 6.457786 7.444931 7.324614 6.168822 4.938801 47 H 6.796258 7.952819 8.107171 7.141555 5.828891 48 H 7.839952 8.942206 8.942983 7.832074 6.550484 26 27 28 29 30 26 C 0.000000 27 C 1.391517 0.000000 28 C 2.401619 1.384203 0.000000 29 C 2.819045 2.426249 1.383713 0.000000 30 C 2.439844 2.785396 2.380330 1.389169 0.000000 31 C 1.392030 2.375724 2.716023 2.388274 1.381736 32 H 5.610909 5.564928 6.393605 7.183312 7.219640 33 H 3.042970 3.466514 3.852125 3.895929 3.513103 34 H 3.200733 3.615440 4.999251 5.878903 5.636030 35 H 2.748392 4.026701 4.977719 5.028611 4.074147 36 H 7.296553 8.323346 9.605111 10.016869 9.187297 37 H 8.319896 9.149999 10.514172 11.136803 10.472836 38 H 10.033035 10.637691 12.021273 12.827357 12.339113 39 H 8.130128 8.197366 9.493211 10.610618 10.566395 40 H 5.883270 6.143199 7.492307 8.486571 8.306594 41 H 2.144370 1.081196 2.145024 3.400271 3.866449 42 H 3.901659 3.398306 2.140407 1.082982 2.165450 43 H 3.404197 3.867981 3.379508 2.166295 1.083302 44 H 2.716141 3.950543 4.873535 4.922997 3.996228 45 H 3.453957 4.477369 5.691473 6.105042 5.400538 46 H 3.319551 3.663722 4.763720 5.475552 5.252218 47 H 4.012880 4.735666 5.661559 5.993306 5.440119 48 H 2.672645 3.195682 3.950182 4.277075 3.896856 31 32 33 34 35 31 C 0.000000 32 H 6.483922 0.000000 33 H 3.058334 4.158261 0.000000 34 H 4.434214 4.813614 4.817089 0.000000 35 H 2.805620 7.113535 4.800013 3.531346 0.000000 36 H 7.828669 8.693679 8.580322 5.281894 5.211838 37 H 9.094818 8.247988 9.229853 5.663453 6.806454 38 H 10.988989 8.917983 10.804149 7.026589 8.930546 39 H 9.409238 7.055576 9.295599 4.979766 8.067670 40 H 7.100636 6.209143 7.414792 2.736669 5.613651 41 H 3.363478 5.185492 4.004757 3.177839 4.516059 42 H 3.384163 7.961028 4.658358 6.930646 6.036844 43 H 2.129971 8.021505 4.066916 6.552461 4.539016 44 H 2.769847 5.162023 2.731181 3.613409 2.597132 45 H 4.082303 4.579223 3.809019 2.518636 3.044011 46 H 4.256900 7.272734 6.134900 2.689376 3.057116 47 H 4.448014 8.510250 6.798535 3.946094 2.525961 48 H 3.098739 7.810433 5.670216 3.789066 2.475698 36 37 38 39 40 36 H 0.000000 37 H 2.316911 0.000000 38 H 4.714180 2.460144 0.000000 39 H 6.282307 4.948556 4.291524 0.000000 40 H 4.739636 4.288341 4.949281 2.474906 0.000000 41 H 8.239618 8.838488 10.122379 7.368411 5.472879 42 H 11.080182 12.219679 13.899490 11.591751 9.510071 43 H 9.681079 11.097825 13.068804 11.517685 9.215598 44 H 6.043446 7.052753 8.982938 8.206225 6.032539 45 H 4.831366 5.465507 7.258878 6.561509 4.500591 46 H 5.806016 6.889855 8.470829 6.395618 4.056745 47 H 5.370511 6.979143 8.883898 7.560431 5.167228 48 H 6.700142 8.116081 9.932216 8.098421 5.710643 41 42 43 44 45 41 H 0.000000 42 H 4.279980 0.000000 43 H 4.949116 2.532310 0.000000 44 H 4.441450 5.919486 4.469544 0.000000 45 H 4.560411 7.160406 6.041441 1.773981 0.000000 46 H 3.499725 6.436886 6.087544 4.752903 4.375629 47 H 4.900809 6.914166 6.022139 4.939853 4.826563 48 H 3.547582 5.178691 4.598514 4.434835 4.737099 46 47 48 46 H 0.000000 47 H 1.776628 0.000000 48 H 1.771024 1.771514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338181 0.0735355 0.0655800 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1118497626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0707440311 Hartrees. 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-44707.chk" B after Tr= -0.000299 -0.000186 0.000270 Rot= 1.000000 0.000008 -0.000002 0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827034 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000010969 -0.000010913 0.000000284 2 9 0.000002979 -0.000004390 0.000005873 3 9 0.000000404 -0.000000192 0.000000509 4 8 0.000012435 -0.000004279 0.000006985 5 7 0.000008444 -0.000008201 -0.000011672 6 7 0.000005201 -0.000002153 -0.000003074 7 7 -0.000002829 0.000004028 0.000011196 8 7 0.000007072 -0.000002635 -0.000017172 9 7 0.000023039 0.000002486 -0.000020903 10 6 0.000000713 0.000000624 0.000004016 11 6 -0.000008755 -0.000007632 -0.000005955 12 6 -0.000013339 0.000007633 -0.000001418 13 6 -0.000006812 -0.000006644 0.000001041 14 6 -0.000001163 0.000003788 0.000006590 15 6 0.000003357 -0.000002017 -0.000004053 16 6 0.000011326 0.000009665 0.000005709 17 6 0.000002333 0.000010580 0.000001289 18 6 -0.000008707 -0.000000459 0.000005024 19 6 -0.000046201 -0.000004824 0.000050061 20 6 0.000002511 -0.000001277 -0.000005401 21 6 0.000003800 -0.000003192 0.000000276 22 6 0.000001893 -0.000000832 0.000007385 23 6 0.000023098 0.000001245 -0.000029634 24 6 -0.000006280 0.000003851 0.000000717 25 6 0.000000764 0.000001376 -0.000002343 26 6 0.000002121 0.000007726 -0.000000104 27 6 -0.000003018 0.000002134 0.000005427 28 6 0.000000955 -0.000001563 -0.000004576 29 6 -0.000001171 0.000001919 -0.000000452 30 6 0.000003635 0.000000071 -0.000001605 31 6 -0.000001334 -0.000002830 0.000005364 32 1 0.000000563 -0.000000155 0.000000386 33 1 -0.000002255 -0.000002859 -0.000003045 34 1 -0.000005800 0.000005022 -0.000005692 35 1 -0.000004905 0.000008005 -0.000004398 36 1 0.000000784 -0.000000439 -0.000000136 37 1 -0.000000082 -0.000001314 -0.000000424 38 1 0.000001322 -0.000000697 -0.000000232 39 1 -0.000000450 0.000000817 -0.000000336 40 1 -0.000001359 -0.000000989 0.000001095 41 1 0.000003212 -0.000001389 0.000000275 42 1 0.000002162 -0.000000045 -0.000000471 43 1 -0.000001200 0.000000047 0.000001387 44 1 -0.000000733 0.000002010 -0.000002736 45 1 -0.000001845 -0.000007249 0.000001750 46 1 0.000001260 0.000000714 0.000000578 47 1 0.000002872 0.000005220 0.000001818 48 1 0.000000952 0.000000208 0.000000794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050061 RMS 0.000008423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065576 RMS 0.000006115 Search for a local minimum. Step number 11 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/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= 8.87D-09 DEPred=-5.03D-08 R=-1.77D-01 Trust test=-1.77D-01 RLast= 2.43D-03 DXMaxT set to 1.98D-01 ITU= -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00191 0.00294 0.00356 0.00688 0.01011 Eigenvalues --- 0.01034 0.01114 0.01200 0.01435 0.01606 Eigenvalues --- 0.01655 0.01812 0.01876 0.02085 0.02121 Eigenvalues --- 0.02129 0.02177 0.02183 0.02208 0.02212 Eigenvalues --- 0.02213 0.02223 0.02238 0.02243 0.02253 Eigenvalues --- 0.02262 0.02280 0.02284 0.02298 0.02302 Eigenvalues --- 0.02372 0.02400 0.02466 0.02559 0.02609 Eigenvalues --- 0.03432 0.04121 0.04485 0.04686 0.05024 Eigenvalues --- 0.05475 0.05532 0.05629 0.05847 0.05881 Eigenvalues --- 0.06755 0.07378 0.08264 0.09699 0.12804 Eigenvalues --- 0.15245 0.15886 0.15981 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16005 0.16024 0.16053 0.17363 0.17547 Eigenvalues --- 0.19239 0.19647 0.20855 0.22038 0.22402 Eigenvalues --- 0.22834 0.22977 0.23272 0.23489 0.23780 Eigenvalues --- 0.23865 0.24182 0.24427 0.24653 0.24887 Eigenvalues --- 0.25002 0.25060 0.25210 0.25314 0.25692 Eigenvalues --- 0.26451 0.28360 0.29147 0.29661 0.30354 Eigenvalues --- 0.30970 0.32737 0.32956 0.34551 0.34671 Eigenvalues --- 0.34699 0.34811 0.34983 0.35191 0.35447 Eigenvalues --- 0.35482 0.35533 0.35539 0.35579 0.35620 Eigenvalues --- 0.35687 0.35900 0.35931 0.36071 0.36117 Eigenvalues --- 0.38247 0.39613 0.40324 0.42182 0.42777 Eigenvalues --- 0.43397 0.43941 0.46064 0.46115 0.46312 Eigenvalues --- 0.46967 0.47068 0.47341 0.47425 0.47819 Eigenvalues --- 0.48255 0.48404 0.48750 0.50567 0.51482 Eigenvalues --- 0.53090 0.53148 0.54217 0.56903 0.58905 Eigenvalues --- 0.62487 0.64557 1.30006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-8.66254679D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66074 0.68085 -0.29769 -0.09566 0.06521 RFO-DIIS coefs: -0.00801 -0.00543 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021482 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28308 0.00001 -0.00001 0.00002 0.00002 3.28310 R2 3.25236 -0.00000 0.00001 0.00000 0.00001 3.25237 R3 2.56799 -0.00000 0.00000 0.00000 0.00000 2.56800 R4 2.53437 -0.00000 -0.00000 0.00000 0.00000 2.53437 R5 2.65093 0.00001 0.00002 -0.00002 -0.00000 2.65093 R6 1.84005 -0.00001 0.00001 -0.00002 -0.00001 1.84004 R7 2.55415 0.00000 -0.00001 0.00001 0.00000 2.55415 R8 2.54572 -0.00001 0.00000 -0.00002 -0.00001 2.54571 R9 2.72666 -0.00001 0.00001 -0.00002 -0.00001 2.72666 R10 2.48936 -0.00000 0.00000 -0.00000 -0.00000 2.48936 R11 2.56827 0.00000 -0.00000 0.00000 0.00000 2.56828 R12 2.48545 0.00000 -0.00000 0.00001 0.00001 2.48545 R13 2.45421 -0.00000 0.00000 -0.00001 -0.00001 2.45421 R14 2.60918 0.00001 -0.00000 0.00001 0.00001 2.60919 R15 2.18567 0.00000 -0.00000 0.00000 0.00000 2.18567 R16 2.04181 0.00000 -0.00000 0.00000 0.00000 2.04181 R17 2.04205 0.00000 -0.00000 0.00001 0.00000 2.04205 R18 2.93062 -0.00002 0.00005 -0.00008 -0.00003 2.93059 R19 2.06057 0.00000 -0.00000 0.00000 -0.00000 2.06057 R20 2.05880 0.00000 -0.00000 0.00001 0.00001 2.05880 R21 2.95061 -0.00002 0.00003 -0.00005 -0.00002 2.95058 R22 2.87831 -0.00001 0.00004 -0.00005 -0.00002 2.87829 R23 2.89798 -0.00000 0.00002 -0.00002 -0.00000 2.89797 R24 2.84359 -0.00001 0.00000 -0.00001 -0.00001 2.84358 R25 2.06383 0.00001 -0.00001 0.00002 0.00001 2.06384 R26 2.06136 0.00000 -0.00000 0.00000 0.00000 2.06136 R27 2.06393 -0.00000 0.00000 -0.00001 -0.00001 2.06392 R28 2.06258 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R29 2.57711 0.00000 0.00000 0.00000 0.00000 2.57711 R30 2.03927 -0.00000 0.00000 -0.00000 0.00000 2.03927 R31 2.78285 0.00000 -0.00000 0.00000 0.00000 2.78285 R32 2.71120 0.00000 -0.00000 0.00000 0.00000 2.71120 R33 2.64194 0.00000 -0.00000 0.00000 0.00000 2.64194 R34 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64077 R35 2.61441 0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 -0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64087 -0.00000 -0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R39 2.63930 0.00000 0.00000 -0.00000 0.00000 2.63930 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R41 2.04824 -0.00000 -0.00000 -0.00000 -0.00000 2.04824 R42 2.04645 -0.00000 -0.00000 -0.00000 -0.00000 2.04645 R43 2.62959 -0.00000 0.00001 -0.00001 -0.00001 2.62958 R44 2.63056 -0.00001 -0.00000 -0.00001 -0.00001 2.63055 R45 2.61576 0.00000 0.00000 0.00000 0.00000 2.61577 R46 2.04316 0.00000 -0.00001 0.00001 0.00001 2.04317 R47 2.61484 0.00000 -0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 -0.00000 0.00001 0.00000 2.62515 R49 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61110 0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04714 0.00000 -0.00000 0.00000 0.00000 2.04714 A1 1.55985 -0.00000 0.00000 -0.00001 -0.00001 1.55984 A2 1.87137 -0.00001 0.00007 -0.00012 -0.00005 1.87132 A3 1.91137 0.00000 -0.00000 0.00002 0.00001 1.91139 A4 2.10243 0.00001 0.00001 0.00002 0.00003 2.10246 A5 2.26619 -0.00001 -0.00001 -0.00002 -0.00003 2.26616 A6 1.78736 -0.00000 -0.00001 0.00001 -0.00000 1.78736 A7 1.78766 0.00000 -0.00002 0.00003 0.00001 1.78767 A8 1.96261 -0.00001 0.00000 -0.00001 -0.00001 1.96260 A9 2.00996 -0.00000 0.00002 -0.00003 -0.00001 2.00995 A10 2.12365 0.00000 -0.00001 0.00001 0.00000 2.12365 A11 2.14956 0.00000 -0.00001 0.00001 0.00001 2.14957 A12 1.92837 -0.00000 0.00001 -0.00003 -0.00001 1.92835 A13 2.14304 -0.00000 -0.00001 0.00000 -0.00001 2.14303 A14 2.21178 0.00000 -0.00000 0.00002 0.00002 2.21180 A15 1.95298 -0.00002 0.00006 -0.00011 -0.00005 1.95292 A16 1.91094 0.00000 -0.00004 0.00002 -0.00002 1.91092 A17 1.85395 0.00001 0.00000 0.00004 0.00005 1.85400 A18 1.92476 0.00001 -0.00002 0.00003 0.00001 1.92478 A19 1.91808 -0.00000 0.00001 -0.00002 -0.00001 1.91807 A20 1.90132 -0.00000 -0.00002 0.00004 0.00002 1.90134 A21 1.91809 0.00000 0.00002 -0.00002 -0.00000 1.91808 A22 1.92538 0.00000 -0.00002 0.00003 0.00001 1.92540 A23 1.86601 0.00000 0.00007 -0.00009 -0.00002 1.86599 A24 1.91943 -0.00001 0.00000 -0.00002 -0.00001 1.91942 A25 1.90641 -0.00000 -0.00003 0.00002 -0.00002 1.90639 A26 1.92779 0.00001 -0.00004 0.00008 0.00003 1.92782 A27 1.93842 -0.00000 0.00002 -0.00005 -0.00003 1.93839 A28 1.92833 -0.00001 0.00004 -0.00010 -0.00006 1.92827 A29 1.88524 0.00000 -0.00003 0.00005 0.00001 1.88525 A30 1.91049 0.00001 0.00001 -0.00000 0.00001 1.91050 A31 1.90812 -0.00000 -0.00001 0.00004 0.00004 1.90815 A32 1.89243 0.00000 -0.00003 0.00006 0.00004 1.89247 A33 1.91400 -0.00000 -0.00000 -0.00001 -0.00001 1.91399 A34 1.93147 -0.00001 0.00002 -0.00003 -0.00002 1.93146 A35 1.93000 0.00000 -0.00000 0.00001 0.00000 1.93000 A36 1.90148 0.00000 -0.00000 0.00001 0.00001 1.90149 A37 1.89357 0.00000 -0.00001 0.00001 0.00000 1.89357 A38 1.89261 0.00000 -0.00000 0.00001 0.00001 1.89262 A39 1.98376 0.00001 -0.00000 0.00001 0.00001 1.98377 A40 2.13777 0.00001 0.00001 0.00002 0.00003 2.13780 A41 2.16152 -0.00001 -0.00001 -0.00003 -0.00004 2.16148 A42 1.92860 0.00000 -0.00000 0.00000 0.00000 1.92860 A43 2.11515 -0.00000 0.00001 -0.00000 0.00001 2.11516 A44 2.23919 -0.00000 -0.00001 -0.00001 -0.00001 2.23917 A45 1.98988 0.00000 -0.00000 0.00001 0.00000 1.98989 A46 2.08304 -0.00000 0.00000 -0.00001 -0.00001 2.08303 A47 2.21020 0.00000 -0.00000 0.00000 0.00000 2.21021 A48 2.11537 0.00000 -0.00001 0.00001 -0.00000 2.11537 A49 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A50 2.07590 -0.00000 0.00000 -0.00001 -0.00000 2.07590 A51 2.10803 0.00000 0.00000 0.00001 0.00001 2.10803 A52 2.09622 -0.00000 -0.00000 -0.00000 -0.00001 2.09621 A53 2.07875 -0.00000 0.00000 -0.00000 0.00000 2.07876 A54 2.09142 -0.00000 -0.00000 -0.00000 -0.00000 2.09142 A55 2.10212 0.00000 0.00000 0.00000 0.00001 2.10213 A56 2.08960 -0.00000 -0.00000 -0.00000 -0.00000 2.08960 A57 2.09403 -0.00002 -0.00001 -0.00001 -0.00001 2.09402 A58 2.09748 0.00002 0.00001 0.00001 0.00001 2.09750 A59 2.09167 -0.00000 0.00000 -0.00000 0.00000 2.09167 A60 2.09289 0.00000 0.00000 0.00000 0.00000 2.09290 A61 2.08973 -0.00000 -0.00000 -0.00000 -0.00000 2.08973 A62 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10056 A63 2.10640 -0.00000 -0.00000 0.00000 -0.00000 2.10639 A64 2.08099 0.00000 0.00000 -0.00000 -0.00000 2.08099 A65 2.09579 0.00000 0.00000 0.00000 0.00000 2.09579 A66 2.10506 0.00001 0.00004 -0.00004 -0.00000 2.10506 A67 2.13238 -0.00002 -0.00003 0.00002 -0.00001 2.13237 A68 2.04528 0.00001 -0.00001 0.00002 0.00001 2.04530 A69 2.09119 -0.00000 0.00000 -0.00001 -0.00000 2.09119 A70 2.08999 0.00000 0.00001 -0.00000 0.00001 2.09000 A71 2.10195 0.00000 -0.00001 0.00001 -0.00000 2.10195 A72 2.07174 0.00000 0.00000 -0.00000 0.00000 2.07174 A73 2.07410 0.00000 -0.00001 0.00001 0.00000 2.07410 A74 2.13734 -0.00000 0.00000 -0.00001 -0.00000 2.13734 A75 2.06441 -0.00000 -0.00000 0.00000 -0.00000 2.06441 A76 2.09258 -0.00000 0.00000 -0.00001 -0.00001 2.09258 A77 2.12619 0.00000 0.00000 0.00000 0.00001 2.12620 A78 2.07805 -0.00000 -0.00000 0.00000 0.00000 2.07805 A79 2.12717 0.00000 0.00000 0.00001 0.00001 2.12718 A80 2.07796 -0.00000 0.00000 -0.00001 -0.00001 2.07796 A81 2.07982 -0.00001 -0.00001 0.00001 -0.00000 2.07981 A82 2.05324 0.00001 0.00000 0.00001 0.00001 2.05325 A83 2.15009 -0.00000 0.00001 -0.00002 -0.00001 2.15009 A84 3.13871 0.00007 0.00057 0.00029 0.00086 3.13957 A85 3.14479 -0.00002 -0.00028 0.00020 -0.00008 3.14471 D1 -0.00101 0.00001 0.00001 0.00016 0.00016 -0.00085 D2 3.12325 0.00000 0.00001 0.00010 0.00011 3.12336 D3 0.00798 -0.00001 -0.00003 -0.00011 -0.00014 0.00784 D4 -3.11153 -0.00000 -0.00001 -0.00003 -0.00003 -3.11157 D5 1.15819 -0.00000 -0.00005 0.00011 0.00007 1.15825 D6 -0.96112 0.00001 -0.00005 0.00013 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0.00001 -0.00003 -0.00002 -1.11546 D62 0.98209 -0.00000 0.00001 -0.00003 -0.00002 0.98207 D63 2.39207 0.00000 -0.00013 0.00018 0.00006 2.39213 D64 -0.76863 0.00000 -0.00012 0.00012 0.00000 -0.76863 D65 -1.75115 -0.00000 -0.00007 0.00005 -0.00001 -1.75116 D66 1.37133 -0.00000 -0.00006 -0.00001 -0.00007 1.37126 D67 0.32916 0.00000 -0.00009 0.00014 0.00006 0.32921 D68 -2.83155 0.00000 -0.00008 0.00008 -0.00000 -2.83155 D69 -0.01325 0.00000 0.00006 0.00004 0.00010 -0.01315 D70 3.14038 0.00000 0.00000 0.00010 0.00010 3.14048 D71 3.10427 -0.00000 0.00003 -0.00004 -0.00002 3.10425 D72 -0.02528 -0.00000 -0.00003 0.00001 -0.00002 -0.02530 D73 2.85329 0.00000 -0.00008 0.00007 -0.00001 2.85328 D74 -0.28926 0.00000 -0.00009 0.00007 -0.00002 -0.28928 D75 -0.30092 0.00000 -0.00003 0.00001 -0.00002 -0.30093 D76 2.83971 0.00000 -0.00003 0.00001 -0.00002 2.83969 D77 3.12808 0.00000 -0.00000 0.00000 0.00000 3.12808 D78 -0.03438 0.00000 -0.00000 0.00001 0.00000 -0.03437 D79 -0.01255 0.00000 0.00000 0.00000 0.00001 -0.01255 D80 3.10817 0.00000 -0.00000 0.00001 0.00001 3.10818 D81 -3.13126 -0.00000 -0.00000 -0.00000 -0.00000 -3.13127 D82 0.00519 -0.00000 0.00001 -0.00002 -0.00001 0.00518 D83 0.00939 -0.00000 -0.00000 -0.00000 -0.00001 0.00938 D84 -3.13734 -0.00000 0.00000 -0.00002 -0.00002 -3.13736 D85 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D86 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D87 -3.11426 -0.00000 0.00000 -0.00001 -0.00000 -3.11426 D88 0.01752 -0.00000 0.00001 -0.00001 -0.00000 0.01751 D89 3.14112 0.00000 0.00002 -0.00002 0.00000 3.14112 D90 0.00251 0.00000 0.00000 -0.00000 0.00000 0.00251 D91 0.00927 0.00000 0.00001 -0.00001 -0.00000 0.00927 D92 -3.12934 -0.00000 -0.00000 0.00000 -0.00000 -3.12934 D93 3.13895 -0.00000 -0.00002 0.00002 -0.00000 3.13895 D94 -0.00106 -0.00000 -0.00001 0.00001 0.00000 -0.00106 D95 -0.00563 -0.00000 -0.00000 0.00000 -0.00000 -0.00563 D96 3.13754 0.00000 0.00000 0.00000 0.00000 3.13754 D97 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D98 -3.13681 0.00000 -0.00000 0.00001 0.00001 -3.13680 D99 3.13961 -0.00000 0.00000 0.00000 0.00000 3.13961 D100 0.00319 0.00000 -0.00001 0.00001 0.00001 0.00320 D101 -3.11103 -0.00000 0.00001 -0.00003 -0.00001 -3.11105 D102 0.01923 0.00000 0.00001 -0.00001 0.00000 0.01923 D103 -0.00132 -0.00000 -0.00000 -0.00001 -0.00001 -0.00133 D104 3.12894 0.00000 -0.00000 0.00001 0.00001 3.12895 D105 -0.02423 0.00000 -0.00004 0.00002 -0.00002 -0.02425 D106 3.10851 -0.00000 -0.00000 -0.00000 -0.00001 3.10851 D107 -3.13340 -0.00000 -0.00002 -0.00000 -0.00002 -3.13343 D108 -0.00066 -0.00000 0.00001 -0.00002 -0.00001 -0.00067 D109 -3.14081 0.00000 0.00001 0.00000 0.00001 -3.14080 D110 0.00242 0.00000 -0.00001 0.00003 0.00003 0.00244 D111 0.01219 -0.00000 0.00001 -0.00001 -0.00001 0.01219 D112 -3.12777 0.00000 -0.00001 0.00002 0.00001 -3.12776 D113 -3.14140 -0.00000 -0.00000 -0.00000 -0.00001 -3.14141 D114 -0.00176 -0.00000 -0.00000 0.00001 0.00001 -0.00175 D115 -0.00144 -0.00000 0.00001 -0.00003 -0.00002 -0.00146 D116 3.13820 -0.00000 0.00001 -0.00002 -0.00001 3.13819 D117 -0.00055 -0.00000 -0.00000 0.00000 0.00000 -0.00055 D118 3.14121 0.00000 0.00001 0.00001 0.00002 3.14123 D119 -3.14015 -0.00000 -0.00001 -0.00001 -0.00001 -3.14017 D120 0.00161 0.00000 0.00001 0.00000 0.00001 0.00161 D121 3.13448 0.00000 0.00003 0.00000 0.00003 3.13451 D122 0.00162 0.00000 -0.00001 0.00002 0.00002 0.00163 D123 -0.00727 -0.00000 0.00002 -0.00001 0.00001 -0.00726 D124 -3.14014 0.00000 -0.00002 0.00002 -0.00000 -3.14014 Item Value Threshold Converged? Maximum Force 0.000066 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001607 0.000006 NO RMS Displacement 0.000215 0.000004 NO Predicted change in Energy=-4.037766D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003712 7.876350 6.631020 2 9 0 -2.037089 10.798989 2.859931 3 9 0 2.342196 9.517239 -0.057355 4 8 0 1.068430 8.394113 4.422465 5 7 0 1.132376 11.116283 5.112650 6 7 0 2.111663 10.809767 5.992347 7 7 0 2.806226 12.410070 4.556594 8 7 0 -0.505552 7.375423 6.475018 9 7 0 3.789813 4.382269 12.017713 10 6 0 3.088073 11.611691 5.619718 11 6 0 1.571459 12.065038 4.263042 12 6 0 -0.112602 10.386982 5.120563 13 6 0 -0.073905 9.166436 4.164655 14 6 0 -1.363277 8.304961 4.347115 15 6 0 -1.347084 7.085072 3.417946 16 6 0 -1.492501 7.846376 5.774456 17 6 0 -2.215647 7.206329 8.006570 18 6 0 -0.890155 7.013025 7.750615 19 6 0 3.003204 4.831674 11.298671 20 6 0 0.112431 6.461163 8.677371 21 6 0 -0.129124 6.399842 10.053035 22 6 0 0.812487 5.865042 10.914077 23 6 0 2.024227 5.386385 10.408572 24 6 0 2.279974 5.452980 9.037147 25 6 0 1.330165 5.986446 8.182816 26 6 0 0.038766 9.658206 2.727513 27 6 0 1.155043 9.346495 1.957401 28 6 0 1.257206 9.832266 0.665267 29 6 0 0.283243 10.631466 0.093130 30 6 0 -0.835631 10.950807 0.852036 31 6 0 -0.934591 10.461820 2.140560 32 1 0 4.037393 11.627487 6.135444 33 1 0 0.962014 12.462500 3.464095 34 1 0 0.964589 8.014256 5.312988 35 1 0 -2.224921 8.931353 4.106345 36 1 0 -2.763509 6.975225 8.907106 37 1 0 -1.054537 6.791168 10.460692 38 1 0 0.620705 5.822874 11.980008 39 1 0 3.221938 5.084662 8.647477 40 1 0 1.523836 6.035312 7.118462 41 1 0 1.942020 8.734819 2.376344 42 1 0 0.407287 10.991390 -0.920734 43 1 0 -1.632902 11.572156 0.462384 44 1 0 -0.928170 11.056564 4.845795 45 1 0 -0.261696 10.050323 6.145931 46 1 0 -0.449422 6.493884 3.603945 47 1 0 -2.225642 6.459035 3.588429 48 1 0 -1.344454 7.398996 2.372596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867986 0.000000 3 F 8.718119 5.415863 0.000000 4 O 4.661344 4.227196 4.790895 0.000000 5 N 5.468988 3.901401 5.545228 2.809030 0.000000 6 N 5.931264 5.198489 6.190531 3.064025 1.351599 7 N 7.655928 5.378842 5.465557 4.377880 2.187432 8 N 2.552659 5.209152 7.441031 2.779950 4.304984 9 N 9.347569 12.609205 13.201166 9.010473 10.004439 10 C 7.217018 5.877431 6.096903 3.983112 2.080216 11 C 6.639624 4.073477 5.074558 3.708657 1.347131 12 C 4.116220 2.997308 5.795974 2.419443 1.442884 13 C 4.041169 2.867338 4.877086 1.402810 2.481070 14 C 2.844460 2.980925 5.882134 2.434507 3.836386 15 C 3.700592 3.818464 5.621738 2.925296 5.026968 16 C 1.737343 4.184371 7.176817 2.947246 4.245027 17 C 1.721079 6.279091 9.546786 5.004178 5.905232 18 C 2.542822 6.290292 8.813828 4.101224 5.280740 19 C 8.193904 11.498945 12.302470 7.982264 9.014608 20 C 3.987563 7.568341 9.518766 4.770164 5.951275 21 C 4.706752 8.644858 10.864878 6.092173 6.945761 22 C 6.078924 9.865758 11.664084 6.971566 7.831629 23 C 6.763874 10.137680 11.256140 6.767086 7.853274 24 C 6.291225 9.239851 9.961528 5.604765 6.985102 25 C 4.976173 7.926669 9.021703 4.472763 5.981661 26 C 5.260137 2.372360 3.616787 2.351808 3.001807 27 C 6.426452 3.621326 2.344723 2.644063 3.617769 28 C 7.587571 4.074737 1.341129 4.027463 4.630713 29 C 7.819127 3.614857 2.345940 4.936133 5.113869 30 C 6.895616 2.344822 3.602873 4.786449 4.696091 31 C 5.579439 1.358925 4.057142 3.673498 3.678858 32 H 7.993359 6.950880 6.758521 4.712085 3.121949 33 H 6.840260 3.482370 4.793754 4.181096 2.135195 34 H 4.183735 4.773081 5.744331 0.973707 3.113014 35 H 2.844913 2.253196 6.207915 3.351823 4.130135 36 H 2.459734 7.191466 10.625047 6.067043 6.835509 37 H 4.432075 8.648677 11.384136 6.598227 7.217392 38 H 6.779738 10.723871 12.708658 7.995511 8.685770 39 H 7.114656 9.685380 9.807945 5.782801 7.296692 40 H 4.911794 7.314909 8.017848 3.611058 5.476567 41 H 6.580235 4.508653 2.587511 2.250744 3.716754 42 H 8.852534 4.506153 2.581166 5.977686 6.078081 43 H 7.320530 2.551349 4.504911 5.751469 5.429508 44 H 4.196268 2.289039 6.091444 3.354737 2.078612 45 H 3.532721 3.809241 6.748718 2.735434 2.036512 46 H 4.195092 4.648460 5.508078 2.566071 5.113203 47 H 3.445509 4.404710 6.596173 3.910378 5.940496 48 H 4.595126 3.503883 4.897244 3.318769 5.240306 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344825 6.324231 0.000000 9 N 8.968498 11.003696 7.624343 0.000000 10 C 1.317312 1.359073 5.620645 9.679428 0.000000 11 C 2.204092 1.315246 5.585633 11.139163 2.084757 12 C 2.426131 3.595901 3.325424 9.942641 3.463148 13 C 3.289027 4.355448 2.954966 9.974322 4.253773 14 C 4.588686 5.854960 2.475419 10.038920 5.689332 15 C 5.697703 6.848511 3.184049 10.375396 6.708852 16 C 4.671098 6.386669 1.298711 8.881505 5.931543 17 C 5.980591 8.012519 2.301884 7.754362 7.296144 18 C 5.149530 7.279636 1.380724 6.857923 6.443194 19 C 8.042980 10.145269 6.484571 1.156607 8.844566 20 C 5.487863 7.721842 2.463359 5.385427 6.688171 21 C 6.399824 8.657366 3.727688 4.825830 7.560954 22 C 7.096590 9.339699 4.870700 3.504440 8.138336 23 C 6.994552 9.175474 5.082214 2.591308 7.925864 24 C 6.163952 8.291767 4.244932 3.508534 7.089539 25 C 5.354748 7.522712 2.866303 4.830081 6.426749 26 C 4.035112 4.310119 4.421671 11.323148 4.634569 27 C 4.397394 4.343696 5.201112 11.523690 4.720199 28 C 5.483009 4.918024 6.549550 12.845022 5.573600 29 C 6.178646 5.426913 7.207809 13.912015 6.274638 30 C 5.926992 5.395955 6.671600 13.755464 6.209913 31 C 4.923108 4.860721 5.338299 12.523541 5.441376 32 H 2.097041 2.149646 6.231670 9.335714 1.080478 33 H 3.231915 2.144160 6.090793 12.101693 3.144951 34 H 3.097126 4.825654 1.979833 8.131823 4.188652 35 H 5.088359 6.133240 3.314779 10.929819 6.140229 36 H 6.853235 8.915517 3.342691 7.703592 8.157497 37 H 6.792647 9.018643 4.065505 5.629816 7.989598 38 H 7.933735 10.162418 5.829561 3.481380 8.947156 39 H 6.407749 8.400580 4.884808 3.489173 7.196343 40 H 4.940557 6.988937 2.515619 5.645339 5.982398 41 H 4.172489 4.359794 4.963637 10.738483 4.484340 42 H 7.122399 6.145622 8.282852 14.917284 7.095695 43 H 6.721867 6.096763 7.418575 14.650117 6.991943 44 H 3.258232 3.982629 4.047687 10.873913 4.127630 45 H 2.496633 4.184083 2.706077 9.111497 3.733059 46 H 5.557919 6.819680 3.003884 9.655129 6.539814 47 H 6.596962 7.853144 3.482940 10.561793 7.675388 48 H 6.056460 6.863589 4.187383 11.335326 6.923720 11 12 13 14 15 11 C 0.000000 12 C 2.527306 0.000000 13 C 3.334485 1.550803 0.000000 14 C 4.770526 2.548964 1.561381 0.000000 15 C 5.833707 3.914774 2.551595 1.533541 0.000000 16 C 5.428566 2.964182 2.519213 1.504759 2.480699 17 C 7.208552 4.782090 4.815536 3.914733 4.671678 18 C 6.614041 4.348028 4.261754 3.671069 4.357292 19 C 10.191738 8.873484 8.896794 8.913698 9.279474 20 C 7.281379 5.302225 5.264773 4.932385 5.493724 21 C 8.277103 6.342463 6.506159 6.140857 6.780661 22 C 9.124267 7.407330 7.565685 7.335676 7.895834 23 C 9.087185 7.585186 7.594567 7.532232 7.944818 24 C 8.186170 6.738578 6.562902 6.588131 6.884381 25 C 7.236859 5.551909 5.313132 5.229029 5.574821 26 C 3.240344 2.506135 1.523125 2.533793 3.003048 27 C 3.588851 3.563022 2.532726 3.624564 3.675305 28 C 4.245941 4.694012 3.802750 4.770283 4.680453 29 C 4.593777 5.048915 4.341795 5.120551 5.127307 30 C 4.320944 4.365890 3.838965 4.415257 4.667910 31 C 3.654521 3.092197 2.552598 3.115236 3.633770 32 H 3.127008 4.448742 5.181077 6.588212 7.550558 33 H 1.080609 2.864692 3.525330 4.844773 5.852418 34 H 4.228417 2.612891 1.929937 2.537002 3.130240 35 H 4.925143 2.758511 2.164610 1.092139 2.157138 36 H 8.140361 5.745024 5.875902 4.952006 5.670027 37 H 8.551047 6.506466 6.800266 6.305768 7.054944 38 H 9.970964 8.271688 8.528871 8.267890 8.875486 39 H 8.406723 7.188385 6.900663 7.063117 7.226728 40 H 6.671828 5.060293 4.591481 4.600771 4.799792 41 H 3.845425 3.805502 2.729157 3.872170 3.824239 42 H 5.420290 6.093673 5.424314 6.172684 6.096005 43 H 4.995584 5.041287 4.682389 5.083148 5.380610 44 H 2.757673 1.090407 2.183187 2.830074 4.241107 45 H 3.311315 1.089472 2.177608 2.737792 4.172851 46 H 5.962895 4.191633 2.756437 2.160425 1.090824 47 H 6.804436 4.716052 3.506000 2.174103 1.092178 48 H 5.817927 4.242269 2.819506 2.172523 1.091472 16 17 18 19 20 16 C 0.000000 17 C 2.432064 0.000000 18 C 2.227666 1.363747 0.000000 19 C 7.734129 6.611605 5.701337 0.000000 20 C 3.594654 2.534796 1.472620 4.228832 0.000000 21 C 4.717785 3.031833 2.501259 3.717828 1.398055 22 C 5.971127 4.407067 3.771518 2.452550 2.418324 23 C 6.316167 5.201763 4.266652 1.434705 2.794131 24 C 5.532184 4.934261 3.760137 2.454297 2.417461 25 C 4.150540 3.753926 2.484046 3.720364 1.397433 26 C 3.861524 6.241997 5.752515 10.273658 6.754800 27 C 4.881573 7.248055 6.571852 10.538436 7.387163 28 C 6.132574 8.535279 7.922212 11.879550 8.767478 29 C 6.571716 8.977670 8.550266 12.907359 9.545146 30 C 5.856551 8.192248 7.943519 12.700891 9.071472 31 C 4.511874 6.830036 6.585504 11.448832 7.735077 32 H 6.708714 7.883417 6.941381 8.597182 6.968331 33 H 5.715856 7.639302 7.176459 11.125491 7.994754 34 H 2.505679 4.245236 3.222509 7.079066 3.802282 35 H 2.120427 4.264687 4.329236 9.791334 5.697310 36 H 3.491113 1.079133 2.201899 6.600711 2.930541 37 H 4.823493 2.746497 2.724107 4.583349 2.156605 38 H 6.860691 5.074155 4.646174 2.668895 3.401936 39 H 6.173106 5.871929 4.629498 2.672205 3.400688 40 H 3.766244 4.017929 2.680092 4.594716 2.145603 41 H 4.912476 7.163932 6.314156 9.796355 6.944052 42 H 7.637137 10.045060 9.628241 13.928199 10.617604 43 H 6.489935 8.735833 8.628769 13.577654 9.831300 44 H 3.389128 5.145134 4.978918 9.790024 6.073018 45 H 2.551520 3.920229 3.492155 8.027739 4.407973 46 H 2.761949 4.796899 4.202216 8.596067 5.104547 47 H 2.690897 4.480906 4.406157 9.457112 5.600350 48 H 3.434344 5.704188 5.410956 10.255149 6.538520 21 22 23 24 25 21 C 0.000000 22 C 1.383487 0.000000 23 C 2.406330 1.397484 0.000000 24 C 2.780708 2.417888 1.396656 0.000000 25 C 2.407933 2.782537 2.407443 1.384415 0.000000 26 C 8.019251 9.055747 9.010503 7.906859 6.701482 27 C 8.710403 9.615607 9.373379 8.157679 7.076467 28 C 10.091265 10.998852 10.737140 9.503293 8.444478 29 C 10.829422 11.836038 11.702574 10.526115 9.386974 30 C 10.289257 11.394120 11.422301 10.340655 9.114598 31 C 8.930604 10.057695 10.142714 9.109600 7.852831 32 H 7.748268 8.151142 7.827120 7.045065 6.583477 33 H 9.020007 9.952439 9.971232 9.051480 8.021293 34 H 5.125484 6.001204 5.830395 4.707412 3.532927 35 H 6.794412 8.060603 8.386902 7.530337 6.158631 36 H 2.929881 4.248316 5.263196 5.269807 4.273225 37 H 1.084301 2.132849 3.384512 3.864737 3.394569 38 H 2.146710 1.083868 2.151699 3.398593 3.866362 39 H 3.864571 3.398811 2.151047 1.083880 2.146608 40 H 3.387754 3.865449 3.390622 2.142943 1.082934 41 H 8.286937 9.077684 8.702612 7.433100 6.453142 42 H 11.907713 12.903735 12.742988 11.547308 10.429563 43 H 10.999762 12.156848 12.270493 11.237503 9.979229 44 H 7.031278 8.173484 8.474200 7.698037 6.476256 45 H 5.348742 6.434723 6.719216 5.996230 4.816432 46 H 6.457723 7.444856 7.324509 6.168692 4.938672 47 H 6.796324 7.952872 8.107177 7.141516 5.828851 48 H 7.839928 8.942164 8.942903 7.831966 6.550385 26 27 28 29 30 26 C 0.000000 27 C 1.391514 0.000000 28 C 2.401615 1.384205 0.000000 29 C 2.819039 2.426251 1.383714 0.000000 30 C 2.439837 2.785397 2.380333 1.389171 0.000000 31 C 1.392025 2.375725 2.716028 2.388278 1.381737 32 H 5.610801 5.564792 6.393364 7.182985 7.219327 33 H 3.042861 3.466536 3.852105 3.895744 3.512776 34 H 3.200688 3.615397 4.999210 5.878855 5.635976 35 H 2.748413 4.026718 4.977738 5.028635 4.074168 36 H 7.296472 8.323243 9.605038 10.016835 9.187281 37 H 8.319692 9.149748 10.513933 11.136601 10.472669 38 H 10.032801 10.637391 12.020971 12.827093 12.338898 39 H 8.129936 8.197096 9.492923 10.610363 10.566193 40 H 5.883131 6.143004 7.492108 8.486401 8.306460 41 H 2.144373 1.081200 2.145028 3.400276 3.866454 42 H 3.901652 3.398305 2.140404 1.082983 2.165457 43 H 3.404187 3.867982 3.379513 2.166301 1.083302 44 H 2.716153 3.950560 4.873560 4.923013 3.996231 45 H 3.453928 4.477310 5.691423 6.105006 5.400519 46 H 3.319547 3.663715 4.763738 5.475601 5.252269 47 H 4.012907 4.735686 5.661608 5.993397 5.440221 48 H 2.672695 3.195720 3.950242 4.277175 3.896969 31 32 33 34 35 31 C 0.000000 32 H 6.483711 0.000000 33 H 3.058035 4.158283 0.000000 34 H 4.434157 4.813938 4.817187 0.000000 35 H 2.805635 7.113576 4.799795 3.531293 0.000000 36 H 7.828628 8.693557 8.579981 5.281666 5.211893 37 H 9.094650 8.247757 9.229455 5.663185 6.806461 38 H 10.988790 8.917748 10.803792 7.026349 8.930555 39 H 9.409066 7.055766 9.295547 4.979654 8.067663 40 H 7.100517 6.209406 7.414769 2.736552 5.613652 41 H 3.363482 5.185456 4.004899 3.177807 4.516074 42 H 3.384170 7.960650 4.658176 6.930599 6.036869 43 H 2.129967 8.021155 4.066518 6.552402 4.539028 44 H 2.769847 5.161974 2.731034 3.613370 2.597089 45 H 4.082293 4.579272 3.808978 2.518559 3.044053 46 H 4.256924 7.272818 6.134826 2.689198 3.057133 47 H 4.448081 8.510335 6.798398 3.945934 2.525984 48 H 3.098825 7.810471 5.670118 3.788949 2.475728 36 37 38 39 40 36 H 0.000000 37 H 2.316915 0.000000 38 H 4.714186 2.460153 0.000000 39 H 6.282294 4.948550 4.291519 0.000000 40 H 4.739622 4.288336 4.949283 2.474908 0.000000 41 H 8.239480 8.838201 10.122039 7.368103 5.472650 42 H 11.080161 12.219478 13.899218 11.591477 9.509893 43 H 9.681083 11.097680 13.068614 11.517499 9.215477 44 H 6.043182 7.052421 8.982624 8.206083 6.032440 45 H 4.831085 5.465148 7.258541 6.561343 4.500473 46 H 5.806050 6.889813 8.470765 6.395467 4.056583 47 H 5.370669 6.979240 8.883974 7.560357 5.167133 48 H 6.700233 8.116083 9.932189 8.098284 5.710514 41 42 43 44 45 41 H 0.000000 42 H 4.279981 0.000000 43 H 4.949120 2.532326 0.000000 44 H 4.441472 5.919505 4.469538 0.000000 45 H 4.560340 7.160370 6.041431 1.773997 0.000000 46 H 3.499684 6.436943 6.087601 4.752835 4.375522 47 H 4.900791 6.914269 6.022251 4.939806 4.826516 48 H 3.547583 5.178795 4.598628 4.434841 4.737083 46 47 48 46 H 0.000000 47 H 1.776630 0.000000 48 H 1.771025 1.771516 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338093 0.0735395 0.0655831 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1394581768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0983514408 Hartrees. 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-44707.chk" B after Tr= 0.000142 0.000025 -0.000081 Rot= 1.000000 -0.000002 0.000000 -0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 6 cycles NFock= 6 Conv=0.67D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001214 0.000001225 0.000003728 2 9 0.000003582 -0.000002790 0.000004218 3 9 -0.000000197 -0.000000083 0.000000658 4 8 0.000008617 -0.000002299 0.000003962 5 7 0.000007778 -0.000011323 -0.000004048 6 7 -0.000003718 0.000007006 0.000003967 7 7 0.000000450 0.000004688 0.000006459 8 7 0.000002819 0.000002388 -0.000003349 9 7 0.000001442 0.000005992 0.000003306 10 6 -0.000000459 -0.000003135 -0.000006413 11 6 -0.000002287 -0.000000692 0.000002001 12 6 -0.000005959 0.000004568 -0.000002903 13 6 -0.000003706 -0.000001828 -0.000003926 14 6 0.000001597 0.000000005 0.000002274 15 6 0.000000863 -0.000001324 -0.000002754 16 6 -0.000001010 -0.000002947 -0.000000862 17 6 0.000002401 -0.000000272 -0.000002945 18 6 -0.000006840 -0.000000742 0.000006134 19 6 -0.000001154 -0.000012158 -0.000004491 20 6 0.000001444 -0.000000564 -0.000001523 21 6 0.000001458 -0.000001744 0.000000395 22 6 -0.000001343 0.000001271 -0.000000523 23 6 -0.000000378 0.000005569 0.000001514 24 6 -0.000000324 0.000000532 0.000000142 25 6 0.000000086 0.000001149 0.000001321 26 6 -0.000002048 0.000003926 -0.000001515 27 6 -0.000000105 0.000000569 0.000001243 28 6 0.000000987 0.000000273 -0.000002191 29 6 -0.000001620 0.000000976 0.000000575 30 6 0.000002551 -0.000000295 -0.000001443 31 6 -0.000002167 -0.000002345 0.000000687 32 1 -0.000000036 0.000000261 0.000000021 33 1 -0.000000130 -0.000000956 -0.000000762 34 1 -0.000000450 0.000000031 0.000001213 35 1 -0.000002313 0.000003968 -0.000002949 36 1 0.000000058 -0.000000649 -0.000000785 37 1 -0.000000574 -0.000000851 -0.000000039 38 1 -0.000000112 -0.000000203 -0.000000131 39 1 -0.000000002 0.000000489 0.000000138 40 1 0.000000217 -0.000000885 0.000000586 41 1 0.000000986 0.000000380 -0.000000532 42 1 0.000001328 0.000000489 -0.000000177 43 1 -0.000000635 0.000000408 0.000000479 44 1 -0.000001889 0.000000836 -0.000001611 45 1 0.000000672 -0.000002074 0.000000136 46 1 -0.000000012 0.000000775 0.000000052 47 1 0.000000798 0.000001889 0.000000310 48 1 0.000000547 0.000000496 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012158 RMS 0.000002874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014200 RMS 0.000002182 Search for a local minimum. Step number 12 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-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= -3.79D-08 DEPred=-4.04D-08 R= 9.38D-01 Trust test= 9.38D-01 RLast= 1.16D-03 DXMaxT set to 1.98D-01 ITU= 0 -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00249 0.00298 0.00382 0.00661 0.00883 Eigenvalues --- 0.01033 0.01108 0.01149 0.01400 0.01610 Eigenvalues --- 0.01808 0.01849 0.01895 0.02097 0.02117 Eigenvalues --- 0.02130 0.02176 0.02183 0.02211 0.02213 Eigenvalues --- 0.02213 0.02224 0.02237 0.02243 0.02254 Eigenvalues --- 0.02263 0.02276 0.02284 0.02301 0.02302 Eigenvalues --- 0.02369 0.02424 0.02514 0.02600 0.02666 Eigenvalues --- 0.03509 0.04448 0.04743 0.04868 0.05129 Eigenvalues --- 0.05492 0.05564 0.05620 0.05823 0.06543 Eigenvalues --- 0.07170 0.07950 0.08272 0.09679 0.12761 Eigenvalues --- 0.15241 0.15896 0.15988 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16012 0.16042 0.16057 0.17365 0.17511 Eigenvalues --- 0.19246 0.19703 0.21352 0.22034 0.22410 Eigenvalues --- 0.22941 0.23003 0.23302 0.23483 0.23807 Eigenvalues --- 0.23836 0.24147 0.24493 0.24705 0.24913 Eigenvalues --- 0.25005 0.25065 0.25221 0.25706 0.25902 Eigenvalues --- 0.26469 0.28348 0.29107 0.30004 0.30647 Eigenvalues --- 0.31557 0.32772 0.33194 0.34560 0.34671 Eigenvalues --- 0.34710 0.34932 0.35027 0.35222 0.35474 Eigenvalues --- 0.35505 0.35533 0.35543 0.35589 0.35626 Eigenvalues --- 0.35691 0.35905 0.35932 0.36099 0.36151 Eigenvalues --- 0.38962 0.40336 0.40779 0.42180 0.42786 Eigenvalues --- 0.43373 0.44212 0.46061 0.46112 0.46400 Eigenvalues --- 0.47003 0.47037 0.47301 0.47420 0.48232 Eigenvalues --- 0.48237 0.48467 0.48720 0.50740 0.51564 Eigenvalues --- 0.53144 0.53205 0.54304 0.56905 0.58835 Eigenvalues --- 0.62504 0.64551 1.30007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.74624006D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.06693 -0.10447 0.37179 -0.26620 -0.06806 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020500 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28310 0.00000 0.00001 0.00002 0.00003 3.28313 R2 3.25237 -0.00000 0.00002 -0.00001 0.00001 3.25238 R3 2.56800 -0.00000 -0.00000 -0.00000 -0.00000 2.56799 R4 2.53437 -0.00000 0.00000 -0.00000 0.00000 2.53437 R5 2.65093 0.00001 0.00001 0.00001 0.00001 2.65094 R6 1.84004 0.00000 0.00001 -0.00001 0.00000 1.84004 R7 2.55415 -0.00000 0.00001 0.00000 0.00001 2.55416 R8 2.54571 -0.00000 -0.00001 -0.00001 -0.00001 2.54569 R9 2.72666 0.00000 0.00002 -0.00001 0.00001 2.72667 R10 2.48936 0.00000 0.00000 -0.00000 -0.00000 2.48936 R11 2.56828 -0.00000 0.00000 -0.00000 -0.00000 2.56827 R12 2.48545 0.00000 0.00000 0.00000 0.00001 2.48546 R13 2.45421 0.00000 -0.00002 0.00000 -0.00001 2.45420 R14 2.60919 0.00001 -0.00000 0.00001 0.00001 2.60920 R15 2.18567 0.00000 -0.00000 0.00000 0.00000 2.18567 R16 2.04181 0.00000 -0.00000 0.00000 0.00000 2.04181 R17 2.04205 0.00000 -0.00000 0.00000 0.00000 2.04206 R18 2.93059 -0.00000 0.00003 -0.00004 -0.00001 2.93058 R19 2.06057 0.00000 -0.00000 0.00000 0.00000 2.06057 R20 2.05880 0.00000 -0.00001 0.00001 -0.00000 2.05880 R21 2.95058 -0.00000 0.00002 -0.00002 -0.00001 2.95058 R22 2.87829 -0.00000 0.00002 -0.00002 -0.00000 2.87829 R23 2.89797 -0.00000 0.00001 -0.00001 0.00000 2.89798 R24 2.84358 0.00000 0.00000 0.00001 0.00001 2.84359 R25 2.06384 0.00000 -0.00002 0.00002 0.00001 2.06385 R26 2.06136 -0.00000 0.00000 -0.00000 0.00000 2.06136 R27 2.06392 -0.00000 0.00000 -0.00001 -0.00001 2.06391 R28 2.06258 -0.00000 0.00000 -0.00000 -0.00000 2.06258 R29 2.57711 -0.00000 0.00000 -0.00000 -0.00000 2.57711 R30 2.03927 -0.00000 0.00000 -0.00000 -0.00000 2.03927 R31 2.78285 0.00000 -0.00001 0.00001 0.00000 2.78285 R32 2.71120 0.00000 -0.00001 0.00001 0.00000 2.71120 R33 2.64194 0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64077 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 -0.00000 -0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 0.00000 -0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 0.00000 0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R39 2.63930 -0.00000 -0.00000 -0.00000 -0.00000 2.63929 R40 2.61616 -0.00000 0.00000 0.00000 0.00000 2.61617 R41 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R42 2.04645 -0.00000 -0.00000 -0.00000 -0.00000 2.04645 R43 2.62958 0.00000 -0.00000 -0.00000 -0.00000 2.62958 R44 2.63055 -0.00001 0.00001 -0.00002 -0.00001 2.63054 R45 2.61577 0.00000 -0.00000 0.00001 0.00000 2.61577 R46 2.04317 0.00000 -0.00001 0.00001 0.00000 2.04317 R47 2.61484 0.00000 -0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 0.00000 0.00000 0.00000 2.62516 R49 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 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Maximum Force 0.000014 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001026 0.000006 NO RMS Displacement 0.000205 0.000004 NO Predicted change in Energy=-8.090994D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003759 7.876312 6.631000 2 9 0 -2.037030 10.799025 2.860033 3 9 0 2.342004 9.517069 -0.057541 4 8 0 1.068442 8.394090 4.422461 5 7 0 1.132516 11.116180 5.112634 6 7 0 2.111612 10.809774 5.992590 7 7 0 2.806459 12.409956 4.556837 8 7 0 -0.505571 7.375501 6.475022 9 7 0 3.789961 4.382704 12.017796 10 6 0 3.088104 11.611646 5.620066 11 6 0 1.571760 12.064866 4.263045 12 6 0 -0.112541 10.386999 5.120483 13 6 0 -0.073885 9.166424 4.164621 14 6 0 -1.363298 8.305025 4.347115 15 6 0 -1.347199 7.085145 3.417927 16 6 0 -1.492519 7.846425 5.774454 17 6 0 -2.215684 7.206256 8.006533 18 6 0 -0.890177 7.013032 7.750604 19 6 0 3.003247 4.831739 11.298639 20 6 0 0.112425 6.461182 8.677352 21 6 0 -0.129221 6.399622 10.052990 22 6 0 0.812409 5.864846 10.914027 23 6 0 2.024259 5.386443 10.408545 24 6 0 2.280096 5.453273 9.037150 25 6 0 1.330267 5.986714 8.182824 26 6 0 0.038754 9.658160 2.727467 27 6 0 1.154971 9.346391 1.957294 28 6 0 1.257076 9.832152 0.665149 29 6 0 0.283122 10.631410 0.093076 30 6 0 -0.835693 10.950805 0.852050 31 6 0 -0.934602 10.461813 2.140578 32 1 0 4.037318 11.627497 6.135988 33 1 0 0.962487 12.462229 3.463916 34 1 0 0.964545 8.014236 5.312980 35 1 0 -2.224897 8.931492 4.106369 36 1 0 -2.763552 6.975099 8.907052 37 1 0 -1.054727 6.790734 10.460637 38 1 0 0.620553 5.822491 11.979938 39 1 0 3.222142 5.085153 8.647495 40 1 0 1.524013 6.035744 7.118493 41 1 0 1.941943 8.734680 2.376194 42 1 0 0.407124 10.991328 -0.920795 43 1 0 -1.632957 11.572195 0.462449 44 1 0 -0.928033 11.056653 4.845663 45 1 0 -0.261705 10.050354 6.145846 46 1 0 -0.449539 6.493936 3.603875 47 1 0 -2.225762 6.459133 3.588462 48 1 0 -1.344619 7.399075 2.372580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867957 0.000000 3 F 8.718133 5.415864 0.000000 4 O 4.661391 4.227156 4.790977 0.000000 5 N 5.469091 3.901387 5.545334 2.808953 0.000000 6 N 5.931255 5.198486 6.190982 3.064154 1.351605 7 N 7.656025 5.378999 5.465985 4.377892 2.187431 8 N 2.552663 5.209033 7.441060 2.779937 4.304893 9 N 9.347594 12.609029 13.201214 9.010383 10.004148 10 C 7.217030 5.877511 6.097470 3.983210 2.080217 11 C 6.639772 4.073593 5.074644 3.708550 1.347124 12 C 4.116352 2.997175 5.795990 2.419430 1.442890 13 C 4.041235 2.867276 4.877102 1.402816 2.481064 14 C 2.844475 2.980833 5.882117 2.434537 3.836365 15 C 3.700537 3.818378 5.621686 2.925363 5.026953 16 C 1.737357 4.184279 7.176823 2.947261 4.245010 17 C 1.721084 6.279042 9.546814 5.004199 5.905302 18 C 2.542832 6.290206 8.813871 4.101225 5.280719 19 C 8.193925 11.498824 12.302535 7.982207 9.014460 20 C 3.987575 7.568239 9.518814 4.770136 5.951202 21 C 4.706762 8.644832 10.865002 6.092221 6.945864 22 C 6.078936 9.865710 11.664206 6.971589 7.831675 23 C 6.763894 10.137561 11.256199 6.767033 7.853138 24 C 6.291248 9.239665 9.961510 5.604629 6.984789 25 C 4.976196 7.926483 9.021676 4.472621 5.981354 26 C 5.260175 2.372346 3.616785 2.351837 3.001860 27 C 6.426484 3.621319 2.344726 2.644128 3.617848 28 C 7.587582 4.074738 1.341129 4.027530 4.630805 29 C 7.819118 3.614865 2.345940 4.936183 5.113945 30 C 6.895599 2.344833 3.602875 4.786477 4.696144 31 C 5.579437 1.358924 4.057143 3.673507 3.678898 32 H 7.993322 6.950968 6.759275 4.712252 3.121951 33 H 6.840480 3.482532 4.793505 4.180884 2.135188 34 H 4.183735 4.772992 5.744423 0.973709 3.112942 35 H 2.844959 2.253070 6.207869 3.351836 4.130091 36 H 2.459735 7.191431 10.625076 6.067064 6.835606 37 H 4.432080 8.648728 11.384321 6.598346 7.217662 38 H 6.779746 10.723866 12.708824 7.995573 8.685914 39 H 7.114680 9.685140 9.807863 5.782594 7.296236 40 H 4.911829 7.314667 8.017742 3.610807 5.476090 41 H 6.580284 4.508641 2.587518 2.250825 3.716829 42 H 8.852517 4.506165 2.581164 5.977740 6.078161 43 H 7.320497 2.551368 4.504913 5.751488 5.429550 44 H 4.196503 2.288880 6.091376 3.354736 2.078624 45 H 3.532803 3.809049 6.748756 2.735427 2.036508 46 H 4.195056 4.648357 5.507996 2.566113 5.113159 47 H 3.445390 4.404644 6.596120 3.910421 5.940472 48 H 4.595067 3.503812 4.897200 3.318875 5.240321 6 7 8 9 10 6 N 0.000000 7 N 2.259376 0.000000 8 N 4.344723 6.324137 0.000000 9 N 8.968121 11.003180 7.624354 0.000000 10 C 1.317312 1.359072 5.620532 9.678903 0.000000 11 C 2.204092 1.315250 5.585543 11.138770 2.084758 12 C 2.426141 3.595916 3.325412 9.942535 3.463159 13 C 3.289143 4.355538 2.954947 9.974249 4.253893 14 C 4.588720 5.855025 2.475419 10.038926 5.689388 15 C 5.697818 6.848620 3.184098 10.375517 6.708990 16 C 4.671058 6.386675 1.298704 8.881514 5.931513 17 C 5.980534 8.012541 2.301881 7.754383 7.296085 18 C 5.149427 7.279564 1.380730 6.857933 6.443072 19 C 8.042765 10.144949 6.484582 1.156607 8.844237 20 C 5.487709 7.721683 2.463362 5.385435 6.687971 21 C 6.399814 8.657369 3.727712 4.825806 7.560900 22 C 7.096533 9.339624 4.870720 3.504407 8.138214 23 C 6.994342 9.175188 5.082224 2.591309 7.925558 24 C 6.163590 8.291303 4.244926 3.508570 7.089070 25 C 5.354394 7.522297 2.866290 4.830109 6.426320 26 C 4.035342 4.310356 4.421650 11.323083 4.634844 27 C 4.397757 4.344015 5.201122 11.523674 4.720623 28 C 5.483393 4.918423 6.549556 12.845022 5.574088 29 C 6.178953 5.427303 7.207788 13.911980 6.275062 30 C 5.927196 5.396281 6.671551 13.755381 6.210224 31 C 4.923261 4.860978 5.338239 12.523438 5.441610 32 H 2.097041 2.149645 6.231553 9.335089 1.080478 33 H 3.231916 2.144164 6.090710 12.101330 3.144951 34 H 3.097203 4.825635 1.979789 8.131762 4.188695 35 H 5.088328 6.133284 3.314771 10.929807 6.140235 36 H 6.853178 8.915552 3.342689 7.703621 8.157434 37 H 6.792777 9.018829 4.065545 5.629774 7.989705 38 H 7.933762 10.162446 5.829588 3.481318 8.947128 39 H 6.407268 8.399941 4.884790 3.489238 7.195722 40 H 4.940070 6.988370 2.515594 5.645373 5.981835 41 H 4.172904 4.360074 4.963676 10.738498 4.484788 42 H 7.122720 6.146036 8.282833 14.917260 7.096147 43 H 6.722019 6.097071 7.418509 14.650013 6.992209 44 H 3.258194 3.982622 4.047735 10.873847 4.127599 45 H 2.496565 4.184053 2.706042 9.111424 3.733002 46 H 5.558050 6.819747 3.003961 9.655295 6.539947 47 H 6.597024 7.853234 3.482961 10.561920 7.675479 48 H 6.056639 6.863771 4.187433 11.335458 6.923941 11 12 13 14 15 11 C 0.000000 12 C 2.527312 0.000000 13 C 3.334486 1.550796 0.000000 14 C 4.770538 2.548942 1.561377 0.000000 15 C 5.833709 3.914756 2.551589 1.533543 0.000000 16 C 5.428574 2.964209 2.519223 1.504762 2.480702 17 C 7.208642 4.782219 4.815584 3.914741 4.671642 18 C 6.614018 4.348092 4.261773 3.671080 4.357311 19 C 10.191509 8.873480 8.896766 8.913703 9.279539 20 C 7.281280 5.302260 5.264769 4.932389 5.493759 21 C 8.277185 6.342640 6.506240 6.140889 6.780670 22 C 9.124277 7.407466 7.565740 7.335701 7.895857 23 C 9.086983 7.585188 7.594541 7.532237 7.944877 24 C 8.185779 6.738445 6.562794 6.588113 6.884472 25 C 7.236499 5.551768 5.313017 5.229007 5.574910 26 C 3.240424 2.506118 1.523123 2.533768 3.002999 27 C 3.588914 3.563035 2.532739 3.624550 3.675260 28 C 4.246044 4.694007 3.802756 4.770257 4.680393 29 C 4.593912 5.048872 4.341787 5.120509 5.127238 30 C 4.321094 4.365816 3.838944 4.415201 4.667835 31 C 3.654654 3.092122 2.552571 3.115176 3.633695 32 H 3.127009 4.448754 5.181231 6.588288 7.550751 33 H 1.080609 2.864695 3.525249 4.844756 5.852332 34 H 4.228318 2.612886 1.929923 2.536988 3.130272 35 H 4.925158 2.758437 2.164588 1.092142 2.157152 36 H 8.140483 5.745174 5.875957 4.952014 5.669979 37 H 8.551318 6.506772 6.800425 6.305827 7.054927 38 H 9.971082 8.271896 8.528969 8.267927 8.875493 39 H 8.406162 7.188149 6.900487 7.063080 7.226841 40 H 6.671295 5.060016 4.591274 4.600732 4.799926 41 H 3.845437 3.805546 2.729182 3.872176 3.824216 42 H 5.420430 6.093628 5.424306 6.172641 6.095935 43 H 4.995745 5.041194 4.682362 5.083085 5.380532 44 H 2.757699 1.090408 2.183197 2.830099 4.241108 45 H 3.311313 1.089472 2.177582 2.737721 4.172806 46 H 5.962837 4.191612 2.756401 2.160418 1.090825 47 H 6.804445 4.716028 3.505989 2.174101 1.092175 48 H 5.817966 4.242249 2.819521 2.172529 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432069 0.000000 18 C 2.227673 1.363746 0.000000 19 C 7.734136 6.611621 5.701345 0.000000 20 C 3.594657 2.534802 1.472620 4.228839 0.000000 21 C 4.717806 3.031827 2.501262 3.717829 1.398057 22 C 5.971144 4.407068 3.771522 2.452551 2.418328 23 C 6.316173 5.201778 4.266659 1.434705 2.794138 24 C 5.532178 4.934284 3.760144 2.454299 2.417464 25 C 4.150529 3.753948 2.484052 3.720367 1.397433 26 C 3.861517 6.242024 5.752523 10.273633 6.754793 27 C 4.881579 7.248088 6.571882 10.538450 7.387186 28 C 6.132567 8.535297 7.922235 11.879577 8.767500 29 C 6.571689 8.977667 8.550265 12.907358 9.545142 30 C 5.856506 8.192231 7.943493 12.700852 9.071438 31 C 4.511827 6.830025 6.585473 11.448776 7.735033 32 H 6.708675 7.883295 6.941216 8.596778 6.968080 33 H 5.715880 7.639462 7.176476 11.125284 7.994691 34 H 2.505651 4.245222 3.222486 7.079032 3.802247 35 H 2.120438 4.264716 4.329251 9.791333 5.697314 36 H 3.491117 1.079133 2.201896 6.600731 2.930549 37 H 4.823532 2.746472 2.724110 4.583346 2.156607 38 H 6.860715 5.074149 4.646177 2.668893 3.401940 39 H 6.173088 5.871955 4.629503 2.672209 3.400689 40 H 3.766228 4.017966 2.680107 4.594712 2.145605 41 H 4.912505 7.163983 6.314211 9.796393 6.944100 42 H 7.637108 10.045052 9.628239 13.928207 10.617603 43 H 6.489876 8.735800 8.628725 13.577597 9.831248 44 H 3.389227 5.145357 4.979055 9.790067 6.073117 45 H 2.551498 3.920342 3.492213 8.027772 4.408022 46 H 2.761965 4.796881 4.202259 8.596163 5.104610 47 H 2.690870 4.480809 4.406134 9.457154 5.600350 48 H 3.434348 5.704153 5.410979 10.255227 6.538560 21 22 23 24 25 21 C 0.000000 22 C 1.383487 0.000000 23 C 2.406330 1.397484 0.000000 24 C 2.780704 2.417884 1.396655 0.000000 25 C 2.407929 2.782535 2.407444 1.384416 0.000000 26 C 8.019326 9.055801 9.010481 7.906756 6.701376 27 C 8.710505 9.615694 9.373393 8.157612 7.076396 28 C 10.091365 10.998943 10.737163 9.503239 8.444417 29 C 10.829495 11.836100 11.702570 10.526038 9.386891 30 C 10.289299 11.394148 11.422262 10.340545 9.114485 31 C 8.930639 10.057712 10.142659 9.109471 7.852699 32 H 7.748138 8.150942 7.826744 7.044545 6.583016 33 H 9.020140 9.952494 9.971057 9.051104 8.020950 34 H 5.125524 6.001229 5.830358 4.707297 3.532789 35 H 6.794449 8.060630 8.386902 7.530310 6.158603 36 H 2.929855 4.248307 5.263216 5.269845 4.273262 37 H 1.084300 2.132845 3.384509 3.864733 3.394566 38 H 2.146711 1.083868 2.151698 3.398589 3.866360 39 H 3.864567 3.398809 2.151046 1.083879 2.146607 40 H 3.387753 3.865445 3.390617 2.142937 1.082932 41 H 8.287063 9.077796 8.702651 7.433055 6.453093 42 H 11.907787 12.903801 12.742991 11.547240 10.429488 43 H 10.999783 12.156855 12.270436 11.237379 9.979102 44 H 7.031522 8.173680 8.474253 7.697956 6.476175 45 H 5.348941 6.434885 6.719249 5.996128 4.816308 46 H 6.457754 7.444903 7.324599 6.168822 4.938801 47 H 6.796260 7.952833 8.107211 7.141618 5.828952 48 H 7.839950 8.942200 8.942973 7.832062 6.550474 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401611 1.384206 0.000000 29 C 2.819033 2.426253 1.383715 0.000000 30 C 2.439832 2.785400 2.380336 1.389173 0.000000 31 C 1.392020 2.375726 2.716029 2.388279 1.381738 32 H 5.611134 5.565325 6.393988 7.183520 7.219706 33 H 3.042770 3.466324 3.851906 3.895639 3.512792 34 H 3.200696 3.615457 4.999273 5.878889 5.635973 35 H 2.748369 4.026683 4.977682 5.028559 4.074077 36 H 7.296506 8.323280 9.605059 10.016836 9.187270 37 H 8.319841 9.149918 10.514097 11.136739 10.472780 38 H 10.032899 10.637522 12.021106 12.827199 12.338969 39 H 8.129765 8.196959 9.492804 10.610225 10.566024 40 H 5.882941 6.142845 7.491970 8.486250 8.306283 41 H 2.144374 1.081200 2.145032 3.400280 3.866457 42 H 3.901647 3.398307 2.140403 1.082983 2.165459 43 H 3.404182 3.867985 3.379516 2.166304 1.083303 44 H 2.716103 3.950516 4.873479 4.922887 3.996083 45 H 3.453898 4.477332 5.691427 6.104956 5.400422 46 H 3.319463 3.663630 4.763647 5.475508 5.252175 47 H 4.012869 4.735644 5.661553 5.993339 5.440161 48 H 2.672663 3.195693 3.950190 4.277109 3.896896 31 32 33 34 35 31 C 0.000000 32 H 6.483989 0.000000 33 H 3.058078 4.158284 0.000000 34 H 4.434132 4.814034 4.817020 0.000000 35 H 2.805544 7.113588 4.799820 3.531262 0.000000 36 H 7.828627 8.693414 8.580192 5.281654 5.211926 37 H 9.094759 8.247775 9.229795 5.663284 6.806531 38 H 10.988850 8.917630 10.803965 7.026407 8.930597 39 H 9.408877 7.055101 9.294986 4.979484 8.067613 40 H 7.100318 6.208842 7.414239 2.736295 5.613606 41 H 3.363483 5.186042 4.004634 3.177902 4.516061 42 H 3.384172 7.961231 4.658076 6.930638 6.036790 43 H 2.129968 8.021479 4.066608 6.552385 4.538927 44 H 2.769723 5.161929 2.731105 3.613383 2.597060 45 H 4.082189 4.579200 3.809007 2.518558 3.043919 46 H 4.256827 7.273028 6.134650 2.689236 3.057136 47 H 4.448023 8.510467 6.798353 3.945931 2.526022 48 H 3.098758 7.810764 5.670033 3.789013 2.475726 36 37 38 39 40 36 H 0.000000 37 H 2.316831 0.000000 38 H 4.714160 2.460148 0.000000 39 H 6.282340 4.948545 4.291516 0.000000 40 H 4.739678 4.288338 4.949280 2.474896 0.000000 41 H 8.239533 8.838392 10.122194 7.367982 5.472505 42 H 11.080156 12.219615 13.899328 11.591350 9.509753 43 H 9.681056 11.097770 13.068663 11.517321 9.215295 44 H 6.043434 7.052804 8.982897 8.205893 6.032231 45 H 4.831220 5.465476 7.258776 6.561148 4.500214 46 H 5.806019 6.889814 8.470795 6.395624 4.056770 47 H 5.370552 6.979117 8.883900 7.560508 5.167319 48 H 6.700183 8.116083 9.932213 8.098401 5.710640 41 42 43 44 45 41 H 0.000000 42 H 4.279985 0.000000 43 H 4.949124 2.532331 0.000000 44 H 4.441463 5.919371 4.469370 0.000000 45 H 4.560410 7.160320 6.041303 1.774008 0.000000 46 H 3.499617 6.436851 6.087508 4.752829 4.375502 47 H 4.900763 6.914208 6.022191 4.939822 4.826448 48 H 3.547583 5.178726 4.598551 4.434812 4.737038 46 47 48 46 H 0.000000 47 H 1.776631 0.000000 48 H 1.771026 1.771518 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338035 0.0735405 0.0655832 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1355198440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0944132957 Hartrees. 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-44707.chk" B after Tr= -0.000088 -0.000065 0.000105 Rot= 1.000000 0.000003 -0.000002 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003877 -0.000001286 0.000002073 2 9 0.000000647 0.000000038 -0.000000755 3 9 -0.000000451 0.000000029 0.000000913 4 8 0.000001179 -0.000001635 -0.000000796 5 7 0.000003877 -0.000010214 0.000007265 6 7 -0.000004510 0.000001185 -0.000005136 7 7 0.000001937 -0.000004067 0.000000076 8 7 0.000006394 -0.000001075 0.000000641 9 7 -0.000003044 -0.000007691 -0.000001160 10 6 -0.000003481 0.000005826 -0.000000253 11 6 -0.000000068 0.000003273 0.000000494 12 6 -0.000000001 0.000004751 -0.000000691 13 6 -0.000002505 0.000000921 -0.000004529 14 6 0.000002366 -0.000001031 0.000002181 15 6 0.000002021 -0.000000431 0.000000107 16 6 -0.000007895 -0.000000035 -0.000001489 17 6 0.000001597 0.000001776 -0.000002966 18 6 -0.000006143 -0.000001060 0.000001547 19 6 0.000006395 0.000014956 0.000003717 20 6 0.000001252 -0.000001080 0.000000373 21 6 0.000002017 -0.000000233 -0.000000092 22 6 -0.000002004 -0.000000190 -0.000000204 23 6 -0.000002892 -0.000006888 -0.000002260 24 6 -0.000002034 -0.000000083 -0.000000671 25 6 0.000001024 0.000001448 0.000001582 26 6 0.000002094 0.000001243 0.000002109 27 6 0.000000123 -0.000000030 0.000001164 28 6 0.000001619 0.000000690 -0.000001367 29 6 -0.000002641 0.000000046 0.000001352 30 6 0.000001589 -0.000000512 -0.000001046 31 6 -0.000001117 0.000000423 -0.000003123 32 1 -0.000000126 0.000000173 -0.000000029 33 1 -0.000000464 0.000000446 0.000000506 34 1 0.000001449 -0.000000650 0.000001772 35 1 -0.000001957 -0.000000361 -0.000001292 36 1 -0.000000287 -0.000000322 -0.000000867 37 1 -0.000000473 -0.000000371 0.000000295 38 1 -0.000000474 -0.000000402 -0.000000194 39 1 0.000000129 -0.000000016 -0.000000045 40 1 0.000000152 -0.000000092 -0.000000293 41 1 0.000000884 0.000000202 -0.000000333 42 1 0.000001165 0.000000654 0.000000004 43 1 -0.000000388 0.000000486 0.000000240 44 1 -0.000000517 -0.000001190 0.000000380 45 1 0.000000328 0.000001039 0.000001100 46 1 -0.000000490 0.000000220 -0.000000340 47 1 -0.000000381 0.000000422 -0.000000259 48 1 0.000000227 0.000000701 0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014956 RMS 0.000002698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014776 RMS 0.000001445 Search for a local minimum. Step number 13 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS 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= -3.01D-09 DEPred=-8.09D-09 R= 3.72D-01 Trust test= 3.72D-01 RLast= 9.27D-04 DXMaxT set to 1.98D-01 ITU= 0 0 -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00234 0.00301 0.00363 0.00631 0.00787 Eigenvalues --- 0.01039 0.01106 0.01157 0.01391 0.01621 Eigenvalues --- 0.01814 0.01873 0.02089 0.02115 0.02122 Eigenvalues --- 0.02174 0.02183 0.02210 0.02211 0.02213 Eigenvalues --- 0.02224 0.02236 0.02243 0.02254 0.02263 Eigenvalues --- 0.02274 0.02284 0.02300 0.02301 0.02363 Eigenvalues --- 0.02413 0.02433 0.02517 0.02601 0.03340 Eigenvalues --- 0.03789 0.04505 0.04782 0.05118 0.05417 Eigenvalues --- 0.05496 0.05580 0.05629 0.05905 0.06748 Eigenvalues --- 0.07279 0.07454 0.08261 0.09707 0.12870 Eigenvalues --- 0.15223 0.15901 0.15994 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16016 0.16049 0.16092 0.17388 0.17604 Eigenvalues --- 0.19239 0.19700 0.21408 0.22035 0.22416 Eigenvalues --- 0.22918 0.22972 0.23394 0.23503 0.23797 Eigenvalues --- 0.23823 0.24098 0.24630 0.24761 0.24915 Eigenvalues --- 0.25011 0.25059 0.25229 0.25688 0.25832 Eigenvalues --- 0.26467 0.28378 0.29180 0.30274 0.30764 Eigenvalues --- 0.32189 0.32929 0.33405 0.34563 0.34670 Eigenvalues --- 0.34716 0.34961 0.35115 0.35321 0.35478 Eigenvalues --- 0.35504 0.35533 0.35538 0.35592 0.35634 Eigenvalues --- 0.35672 0.35908 0.35931 0.36092 0.36131 Eigenvalues --- 0.39116 0.40332 0.40959 0.42193 0.42791 Eigenvalues --- 0.43401 0.44429 0.46055 0.46107 0.46259 Eigenvalues --- 0.47018 0.47040 0.47275 0.47436 0.48243 Eigenvalues --- 0.48381 0.48574 0.48696 0.50785 0.51895 Eigenvalues --- 0.53146 0.53244 0.54382 0.56911 0.59209 Eigenvalues --- 0.62522 0.64916 1.30004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.06996265D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.09790 -0.09790 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008340 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 3.28313 -0.00000 0.00000 0.00000 0.00000 3.28313 R2 3.25238 -0.00000 0.00000 -0.00000 -0.00000 3.25237 R3 2.56799 -0.00000 -0.00000 -0.00000 -0.00000 2.56799 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53437 R5 2.65094 0.00000 0.00000 0.00001 0.00001 2.65095 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84005 R7 2.55416 -0.00001 0.00000 -0.00001 -0.00001 2.55416 R8 2.54569 0.00000 -0.00000 -0.00000 -0.00000 2.54569 R9 2.72667 -0.00000 0.00000 -0.00000 -0.00000 2.72667 R10 2.48936 0.00000 -0.00000 0.00000 0.00000 2.48936 R11 2.56827 -0.00000 -0.00000 -0.00000 -0.00000 2.56827 R12 2.48546 -0.00000 0.00000 0.00000 0.00000 2.48546 R13 2.45420 0.00001 -0.00000 0.00000 0.00000 2.45420 R14 2.60920 0.00000 0.00000 0.00001 0.00001 2.60921 R15 2.18567 0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 -0.00000 0.00000 -0.00000 0.00000 2.04181 R17 2.04206 0.00000 0.00000 -0.00000 0.00000 2.04206 R18 2.93058 0.00000 -0.00000 0.00000 -0.00000 2.93058 R19 2.06057 -0.00000 0.00000 0.00000 0.00000 2.06057 R20 2.05880 0.00000 -0.00000 0.00000 0.00000 2.05880 R21 2.95058 0.00000 -0.00000 0.00000 0.00000 2.95058 R22 2.87829 0.00000 -0.00000 0.00000 0.00000 2.87829 R23 2.89798 -0.00000 0.00000 -0.00000 -0.00000 2.89798 R24 2.84359 0.00000 0.00000 0.00000 0.00001 2.84359 R25 2.06385 0.00000 0.00000 0.00000 0.00001 2.06385 R26 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 0.00000 -0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R29 2.57711 -0.00000 -0.00000 -0.00000 -0.00001 2.57710 R30 2.03927 -0.00000 -0.00000 -0.00000 -0.00000 2.03926 R31 2.78285 0.00000 0.00000 0.00000 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-0.00000 -0.00039 D98 -3.13678 -0.00000 0.00000 0.00000 0.00000 -3.13678 D99 3.13961 0.00000 0.00000 0.00000 0.00000 3.13962 D100 0.00321 0.00000 0.00000 0.00001 0.00001 0.00322 D101 -3.11104 0.00000 0.00000 0.00001 0.00001 -3.11103 D102 0.01924 -0.00000 0.00000 0.00000 0.00001 0.01924 D103 -0.00133 0.00000 -0.00000 0.00000 0.00000 -0.00133 D104 3.12895 0.00000 -0.00000 -0.00000 -0.00000 3.12895 D105 -0.02425 0.00000 -0.00000 0.00001 0.00001 -0.02424 D106 3.10849 -0.00000 -0.00000 -0.00002 -0.00002 3.10847 D107 -3.13343 0.00000 0.00000 0.00001 0.00001 -3.13341 D108 -0.00069 -0.00000 -0.00000 -0.00001 -0.00001 -0.00070 D109 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D110 0.00246 0.00000 0.00000 0.00001 0.00001 0.00247 D111 0.01219 0.00000 0.00000 0.00001 0.00001 0.01220 D112 -3.12774 0.00000 0.00000 0.00001 0.00001 -3.12773 D113 -3.14141 -0.00000 -0.00000 -0.00000 -0.00001 -3.14142 D114 -0.00175 -0.00000 0.00000 -0.00001 -0.00001 -0.00176 D115 -0.00148 -0.00000 -0.00000 -0.00001 -0.00001 -0.00149 D116 3.13819 -0.00000 -0.00000 -0.00002 -0.00002 3.13817 D117 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D118 3.14124 -0.00000 0.00000 -0.00001 -0.00001 3.14123 D119 -3.14017 0.00000 -0.00000 0.00001 0.00001 -3.14016 D120 0.00161 0.00000 -0.00000 0.00000 0.00000 0.00161 D121 3.13451 -0.00000 -0.00000 -0.00001 -0.00001 3.13450 D122 0.00164 0.00000 0.00000 0.00001 0.00001 0.00165 D123 -0.00727 0.00000 -0.00000 -0.00001 -0.00001 -0.00728 D124 -3.14013 0.00000 0.00000 0.00002 0.00002 -3.14012 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000469 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-3.134457D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003759 7.876335 6.631019 2 9 0 -2.037010 10.799006 2.860067 3 9 0 2.341954 9.517053 -0.057605 4 8 0 1.068464 8.394065 4.422457 5 7 0 1.132572 11.116144 5.112588 6 7 0 2.111621 10.809821 5.992621 7 7 0 2.806507 12.409946 4.556821 8 7 0 -0.505570 7.375523 6.475045 9 7 0 3.789917 4.382499 12.017733 10 6 0 3.088111 11.611701 5.620105 11 6 0 1.571828 12.064814 4.262990 12 6 0 -0.112502 10.386993 5.120450 13 6 0 -0.073865 9.166404 4.164606 14 6 0 -1.363294 8.305033 4.347126 15 6 0 -1.347241 7.085161 3.417930 16 6 0 -1.492519 7.846432 5.774467 17 6 0 -2.215692 7.206250 8.006541 18 6 0 -0.890185 7.013033 7.750623 19 6 0 3.003266 4.831811 11.298679 20 6 0 0.112418 6.461187 8.677373 21 6 0 -0.129278 6.399513 10.052999 22 6 0 0.812353 5.864749 10.914038 23 6 0 2.024264 5.386478 10.408576 24 6 0 2.280150 5.453418 9.037196 25 6 0 1.330318 5.986846 8.182866 26 6 0 0.038758 9.658133 2.727446 27 6 0 1.154961 9.346367 1.957252 28 6 0 1.257042 9.832138 0.665108 29 6 0 0.283083 10.631407 0.093060 30 6 0 -0.835718 10.950799 0.852055 31 6 0 -0.934607 10.461789 2.140578 32 1 0 4.037301 11.627597 6.136071 33 1 0 0.962586 12.462118 3.463809 34 1 0 0.964570 8.014225 5.312985 35 1 0 -2.224878 8.931528 4.106385 36 1 0 -2.763567 6.975086 8.907053 37 1 0 -1.054833 6.790519 10.460636 38 1 0 0.620455 5.822306 11.979938 39 1 0 3.222242 5.085401 8.647554 40 1 0 1.524108 6.035958 7.118547 41 1 0 1.941943 8.734653 2.376132 42 1 0 0.407078 10.991343 -0.920806 43 1 0 -1.632984 11.572204 0.462480 44 1 0 -0.927986 11.056656 4.845626 45 1 0 -0.261659 10.050363 6.145819 46 1 0 -0.449603 6.493918 3.603873 47 1 0 -2.225829 6.459185 3.588462 48 1 0 -1.344649 7.399103 2.372587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867924 0.000000 3 F 8.718158 5.415860 0.000000 4 O 4.661414 4.227147 4.791016 0.000000 5 N 5.469115 3.901369 5.545322 2.808933 0.000000 6 N 5.931273 5.198476 6.191086 3.064224 1.351602 7 N 7.656051 5.379011 5.466038 4.377917 2.187433 8 N 2.552663 5.208994 7.441106 2.779951 4.304886 9 N 9.347600 12.609025 13.201289 9.010394 10.004224 10 C 7.217048 5.877512 6.097598 3.983280 2.080213 11 C 6.639797 4.073595 5.074615 3.708531 1.347122 12 C 4.116380 2.997135 5.795982 2.419429 1.442890 13 C 4.041256 2.867255 4.877110 1.402822 2.481057 14 C 2.844481 2.980795 5.882135 2.434552 3.836355 15 C 3.700534 3.818329 5.621708 2.925395 5.026944 16 C 1.737360 4.184244 7.176854 2.947282 4.245021 17 C 1.721082 6.279014 9.546852 5.004222 5.905345 18 C 2.542833 6.290178 8.813924 4.101249 5.280747 19 C 8.193933 11.498782 12.302602 7.982202 9.014436 20 C 3.987577 7.568208 9.518876 4.770152 5.951221 21 C 4.706760 8.644840 10.865098 6.092276 6.945972 22 C 6.078935 9.865710 11.664303 6.971633 7.831763 23 C 6.763900 10.137525 11.256266 6.767035 7.853132 24 C 6.291257 9.239595 9.961544 5.604588 6.984693 25 C 4.976206 7.926410 9.021703 4.472577 5.981254 26 C 5.260189 2.372339 3.616784 2.351855 3.001854 27 C 6.426510 3.621314 2.344725 2.644163 3.617839 28 C 7.587600 4.074734 1.341128 4.027566 4.630793 29 C 7.819121 3.614865 2.345940 4.936214 5.113928 30 C 6.895589 2.344836 3.602875 4.786498 4.696131 31 C 5.579428 1.358923 4.057140 3.673520 3.678893 32 H 7.993338 6.950972 6.759454 4.712345 3.121947 33 H 6.840505 3.482531 4.793373 4.180822 2.135185 34 H 4.183761 4.772975 5.744468 0.973710 3.112922 35 H 2.844971 2.253016 6.207867 3.351846 4.130068 36 H 2.459731 7.191404 10.625113 6.067088 6.835658 37 H 4.432074 8.648774 11.384443 6.598436 7.217852 38 H 6.779742 10.723885 12.708940 7.995635 8.686051 39 H 7.114690 9.685041 9.807866 5.782513 7.296065 40 H 4.911848 7.314564 8.017734 3.610704 5.475898 41 H 6.580330 4.508638 2.587514 2.250870 3.716823 42 H 8.852521 4.506169 2.581161 5.977771 6.078138 43 H 7.320474 2.551371 4.504915 5.751505 5.429530 44 H 4.196534 2.288835 6.091352 3.354739 2.078631 45 H 3.532836 3.809003 6.748755 2.735421 2.036500 46 H 4.195045 4.648322 5.508045 2.566157 5.113166 47 H 3.445380 4.404573 6.596135 3.910457 5.940462 48 H 4.595066 3.503761 4.897202 3.318890 5.240288 6 7 8 9 10 6 N 0.000000 7 N 2.259379 0.000000 8 N 4.344747 6.324149 0.000000 9 N 8.968229 11.003283 7.624355 0.000000 10 C 1.317313 1.359070 5.620558 9.679026 0.000000 11 C 2.204089 1.315251 5.585537 11.138848 2.084751 12 C 2.426147 3.595919 3.325415 9.942603 3.463162 13 C 3.289195 4.355564 2.954954 9.974276 4.253945 14 C 4.588752 5.855043 2.475423 10.038928 5.689423 15 C 5.697882 6.848652 3.184129 10.375519 6.709060 16 C 4.671091 6.386702 1.298705 8.881517 5.931547 17 C 5.980571 8.012585 2.301880 7.754391 7.296122 18 C 5.149467 7.279600 1.380734 6.857937 6.443112 19 C 8.042754 10.144925 6.484585 1.156607 8.844225 20 C 5.487743 7.721710 2.463365 5.385438 6.688006 21 C 6.399931 8.657489 3.727726 4.825828 7.561021 22 C 7.096632 9.339726 4.870731 3.504439 8.138321 23 C 6.994351 9.175187 5.082226 2.591311 7.925568 24 C 6.163513 8.291206 4.244919 3.508542 7.088988 25 C 5.354315 7.522204 2.866280 4.830089 6.426241 26 C 4.035408 4.310397 4.421663 11.323116 4.634918 27 C 4.397852 4.344063 5.201158 11.523726 4.720731 28 C 5.483481 4.918472 6.549590 12.845082 5.574195 29 C 6.179013 5.427341 7.207808 13.912030 6.275140 30 C 5.927234 5.396314 6.671553 13.755415 6.210276 31 C 4.923298 4.861017 5.338232 12.523462 5.441661 32 H 2.097041 2.149640 6.231590 9.335235 1.080478 33 H 3.231912 2.144165 6.090688 12.101391 3.144945 34 H 3.097255 4.825648 1.979807 8.131770 4.188745 35 H 5.088329 6.133281 3.314774 10.929815 6.140239 36 H 6.853215 8.915602 3.342688 7.703635 8.157473 37 H 6.792965 9.019033 4.065569 5.629806 7.989901 38 H 7.933905 10.162603 5.829602 3.481374 8.947285 39 H 6.407116 8.399756 4.884775 3.489189 7.195556 40 H 4.939904 6.988184 2.515575 5.645338 5.981667 41 H 4.173021 4.360121 4.963733 10.738563 4.484915 42 H 7.122773 6.146063 8.282856 14.917313 7.096218 43 H 6.722035 6.097091 7.418500 14.650037 6.992238 44 H 3.258180 3.982618 4.047738 10.873919 4.127582 45 H 2.496538 4.184040 2.706041 9.111494 3.732976 46 H 5.558147 6.819806 3.003995 9.655292 6.540055 47 H 6.597082 7.853260 3.483006 10.561934 7.675543 48 H 6.056686 6.863784 4.187454 11.335454 6.923996 11 12 13 14 15 11 C 0.000000 12 C 2.527309 0.000000 13 C 3.334481 1.550796 0.000000 14 C 4.770531 2.548934 1.561378 0.000000 15 C 5.833698 3.914748 2.551585 1.533543 0.000000 16 C 5.428585 2.964226 2.519238 1.504765 2.480708 17 C 7.208684 4.782265 4.815609 3.914744 4.671640 18 C 6.614044 4.348127 4.261796 3.671088 4.357331 19 C 10.191480 8.873476 8.896765 8.913709 9.279586 20 C 7.281298 5.302287 5.264786 4.932396 5.493787 21 C 8.277294 6.342737 6.506299 6.140911 6.780685 22 C 9.124366 7.407545 7.565788 7.335718 7.895879 23 C 9.086974 7.585196 7.594548 7.532243 7.944917 24 C 8.185678 6.738386 6.562758 6.588106 6.884527 25 C 7.236397 5.551704 5.312978 5.229000 5.574966 26 C 3.240419 2.506110 1.523125 2.533770 3.002989 27 C 3.588894 3.563031 2.532748 3.624566 3.675275 28 C 4.246020 4.693995 3.802762 4.770269 4.680406 29 C 4.593891 5.048849 4.341789 5.120513 5.127239 30 C 4.321086 4.365789 3.838942 4.415194 4.667818 31 C 3.654660 3.092101 2.552565 3.115160 3.633664 32 H 3.127003 4.448758 5.181296 6.588336 7.550848 33 H 1.080609 2.864685 3.525206 4.844721 5.852271 34 H 4.228300 2.612888 1.929932 2.537006 3.130314 35 H 4.925138 2.758413 2.164582 1.092145 2.157148 36 H 8.140535 5.745226 5.875983 4.952016 5.669971 37 H 8.551512 6.506935 6.800524 6.305862 7.054929 38 H 9.971224 8.272011 8.529038 8.267951 8.875507 39 H 8.405978 7.188036 6.900415 7.063062 7.226907 40 H 6.671101 5.059881 4.591185 4.600713 4.800004 41 H 3.845411 3.805556 2.729200 3.872207 3.824252 42 H 5.420399 6.093601 5.424309 6.172648 6.095943 43 H 4.995734 5.041158 4.682356 5.083071 5.380510 44 H 2.757702 1.090409 2.183200 2.830092 4.241093 45 H 3.311303 1.089472 2.177580 2.737713 4.172804 46 H 5.962843 4.191620 2.756408 2.160416 1.090825 47 H 6.804430 4.716017 3.505985 2.174097 1.092174 48 H 5.817931 4.242219 2.819500 2.172524 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432069 0.000000 18 C 2.227678 1.363743 0.000000 19 C 7.734141 6.611631 5.701350 0.000000 20 C 3.594662 2.534805 1.472622 4.228843 0.000000 21 C 4.717821 3.031821 2.501264 3.717828 1.398058 22 C 5.971155 4.407066 3.771524 2.452551 2.418330 23 C 6.316178 5.201786 4.266663 1.434707 2.794140 24 C 5.532174 4.934296 3.760146 2.454302 2.417464 25 C 4.150525 3.753961 2.484055 3.720370 1.397432 26 C 3.861529 6.242044 5.752547 10.273642 6.754815 27 C 4.881607 7.248123 6.571926 10.538487 7.387231 28 C 6.132591 8.535327 7.922276 11.879621 8.767546 29 C 6.571700 8.977681 8.550290 12.907386 9.545172 30 C 5.856503 8.192230 7.943501 12.700857 9.071449 31 C 4.511819 6.830024 6.585476 11.448769 7.735036 32 H 6.708717 7.883330 6.941260 8.596770 6.968121 33 H 5.715877 7.639503 7.176494 11.125248 7.994699 34 H 2.505675 4.245248 3.222512 7.079024 3.802262 35 H 2.120444 4.264725 4.329261 9.791336 5.697322 36 H 3.491117 1.079132 2.201892 6.600748 2.930552 37 H 4.823556 2.746454 2.724113 4.583342 2.156609 38 H 6.860730 5.074142 4.646178 2.668892 3.401941 39 H 6.173078 5.871970 4.629504 2.672213 3.400688 40 H 3.766219 4.017987 2.680113 4.594712 2.145606 41 H 4.912551 7.164039 6.314276 9.796450 6.944167 42 H 7.637121 10.045067 9.628267 13.928239 10.617636 43 H 6.489863 8.735786 8.628720 13.577589 9.831246 44 H 3.389245 5.145405 4.979088 9.790063 6.073143 45 H 2.551516 3.920397 3.492251 8.027764 4.408048 46 H 2.761965 4.796871 4.202276 8.596216 5.104639 47 H 2.690877 4.480807 4.406164 9.457232 5.600395 48 H 3.434350 5.704151 5.410994 10.255266 6.538583 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406329 1.397484 0.000000 24 C 2.780700 2.417883 1.396654 0.000000 25 C 2.407926 2.782534 2.407444 1.384415 0.000000 26 C 8.019387 9.055855 9.010496 7.906732 6.701349 27 C 8.710587 9.615772 9.373435 8.157616 7.076397 28 C 10.091446 10.999023 10.737211 9.503252 8.444426 29 C 10.829559 11.836162 11.702601 10.526035 9.386885 30 C 10.289345 11.394190 11.422271 10.340520 9.114457 31 C 8.930680 10.057746 10.142658 9.109434 7.852659 32 H 7.748262 8.151054 7.826761 7.044472 6.582947 33 H 9.020242 9.952576 9.971040 9.050994 8.020840 34 H 5.125576 6.001268 5.830357 4.707253 3.532741 35 H 6.794472 8.060649 8.386907 7.530301 6.158593 36 H 2.929839 4.248299 5.263228 5.269867 4.273284 37 H 1.084300 2.132841 3.384506 3.864730 3.394565 38 H 2.146710 1.083867 2.151698 3.398588 3.866359 39 H 3.864563 3.398808 2.151046 1.083879 2.146605 40 H 3.387752 3.865445 3.390615 2.142934 1.082932 41 H 8.287166 9.077895 8.702714 7.433079 6.453115 42 H 11.907853 12.903866 12.743026 11.547243 10.429487 43 H 10.999814 12.156883 12.270432 11.237345 9.979065 44 H 7.031618 8.173757 8.474262 7.697900 6.476116 45 H 5.349045 6.434966 6.719254 5.996062 4.816235 46 H 6.457766 7.444924 7.324645 6.168888 4.938868 47 H 6.796273 7.952860 8.107278 7.141717 5.829052 48 H 7.839964 8.942220 8.943007 7.832106 6.550517 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401610 1.384207 0.000000 29 C 2.819033 2.426255 1.383715 0.000000 30 C 2.439833 2.785402 2.380336 1.389172 0.000000 31 C 1.392019 2.375725 2.716026 2.388277 1.381738 32 H 5.611226 5.565467 6.394134 7.183629 7.219778 33 H 3.042700 3.466213 3.851783 3.895533 3.512726 34 H 3.200714 3.615493 4.999310 5.878919 5.635991 35 H 2.748359 4.026683 4.977676 5.028542 4.074051 36 H 7.296527 8.323315 9.605087 10.016848 9.187268 37 H 8.319938 9.150032 10.514208 11.136834 10.472859 38 H 10.032973 10.637619 12.021205 12.827281 12.339030 39 H 8.129706 8.196927 9.492784 10.610193 10.565970 40 H 5.882872 6.142804 7.491941 8.486210 8.306224 41 H 2.144376 1.081200 2.145032 3.400281 3.866460 42 H 3.901647 3.398308 2.140402 1.082983 2.165461 43 H 3.404183 3.867988 3.379518 2.166306 1.083303 44 H 2.716091 3.950502 4.873451 4.922846 3.996039 45 H 3.453892 4.477334 5.691421 6.104936 5.400395 46 H 3.319470 3.663667 4.763685 5.475533 5.252179 47 H 4.012851 4.735653 5.661555 5.993323 5.440122 48 H 2.672631 3.195683 3.950182 4.277095 3.896867 31 32 33 34 35 31 C 0.000000 32 H 6.484053 0.000000 33 H 3.058039 4.158278 0.000000 34 H 4.434141 4.814105 4.816971 0.000000 35 H 2.805512 7.113600 4.799782 3.531276 0.000000 36 H 7.828626 8.693446 8.580247 5.281680 5.211935 37 H 9.094836 8.247970 9.229984 5.663370 6.806572 38 H 10.988905 8.917793 10.804102 7.026464 8.930622 39 H 9.408809 7.054942 9.294795 4.979402 8.067591 40 H 7.100242 6.208690 7.414038 2.736180 5.613585 41 H 3.363484 5.186211 4.004520 3.177953 4.516076 42 H 3.384171 7.961335 4.657963 6.930669 6.036777 43 H 2.129968 8.021523 4.066560 6.552396 4.538894 44 H 2.769693 5.161908 2.731118 3.613389 2.597032 45 H 4.082167 4.579171 3.809004 2.518553 3.043898 46 H 4.256814 7.273169 6.134600 2.689290 3.057134 47 H 4.447973 8.510558 6.798290 3.945982 2.526010 48 H 3.098711 7.810849 5.669940 3.789038 2.475719 36 37 38 39 40 36 H 0.000000 37 H 2.316777 0.000000 38 H 4.714141 2.460143 0.000000 39 H 6.282369 4.948542 4.291516 0.000000 40 H 4.739712 4.288340 4.949279 2.474890 0.000000 41 H 8.239590 8.838526 10.122312 7.367967 5.472481 42 H 11.080168 12.219710 13.899413 11.591325 9.509721 43 H 9.681040 11.097833 13.068709 11.517259 9.215231 44 H 6.043489 7.052967 8.983012 8.205787 6.032109 45 H 4.831282 5.465652 7.258894 6.561028 4.500068 46 H 5.806003 6.889809 8.470805 6.395707 4.056869 47 H 5.370543 6.979097 8.883908 7.560633 5.167461 48 H 6.700177 8.116089 9.932226 8.098452 5.710698 41 42 43 44 45 41 H 0.000000 42 H 4.279983 0.000000 43 H 4.949127 2.532337 0.000000 44 H 4.441463 5.919325 4.469316 0.000000 45 H 4.560427 7.160296 6.041264 1.774012 0.000000 46 H 3.499677 6.436883 6.087507 4.752829 4.375513 47 H 4.900799 6.914199 6.022142 4.939798 4.826449 48 H 3.547591 5.178723 4.598523 4.434774 4.737017 46 47 48 46 H 0.000000 47 H 1.776633 0.000000 48 H 1.771027 1.771518 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338032 0.0735401 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1318648784 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0907583794 Hartrees. 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-44707.chk" B after Tr= -0.000120 -0.000014 0.000018 Rot= 1.000000 0.000001 -0.000002 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003372 -0.000003626 -0.000000447 2 9 -0.000001214 0.000000943 -0.000002522 3 9 -0.000000089 0.000000297 0.000000656 4 8 -0.000002399 -0.000000714 -0.000002984 5 7 0.000000918 -0.000003385 0.000008346 6 7 -0.000002987 -0.000000509 -0.000005891 7 7 -0.000000707 -0.000003516 0.000001073 8 7 0.000004808 -0.000004047 0.000000604 9 7 0.000000030 0.000004207 0.000002559 10 6 -0.000000017 0.000004096 0.000001384 11 6 0.000000218 0.000001885 -0.000003325 12 6 0.000002152 0.000002459 0.000000702 13 6 -0.000001837 0.000001135 -0.000000964 14 6 0.000001666 -0.000000384 0.000000970 15 6 0.000001806 -0.000000096 0.000001264 16 6 -0.000005127 0.000003974 0.000000040 17 6 0.000000139 0.000002905 -0.000001296 18 6 -0.000002357 0.000000122 -0.000001299 19 6 -0.000000130 -0.000007852 -0.000005022 20 6 0.000000536 -0.000000372 0.000000637 21 6 0.000000105 -0.000000863 -0.000000425 22 6 -0.000000676 0.000000669 -0.000000661 23 6 -0.000000211 0.000003563 0.000002691 24 6 -0.000000120 0.000000546 0.000000032 25 6 0.000000301 -0.000000259 0.000000918 26 6 0.000003243 -0.000000987 0.000003008 27 6 -0.000000136 -0.000000174 0.000001012 28 6 0.000001311 0.000000339 -0.000000359 29 6 -0.000001245 -0.000000312 0.000000726 30 6 0.000000368 -0.000000161 -0.000000230 31 6 0.000000068 0.000001551 -0.000002193 32 1 -0.000000260 0.000000238 0.000000447 33 1 -0.000000470 0.000000671 0.000000557 34 1 0.000000213 0.000000535 -0.000000260 35 1 -0.000000863 -0.000002061 0.000000077 36 1 -0.000000545 -0.000000144 -0.000000663 37 1 -0.000000373 -0.000000385 0.000000163 38 1 -0.000000465 -0.000000050 -0.000000169 39 1 0.000000213 0.000000138 0.000000160 40 1 -0.000000025 0.000000023 -0.000000279 41 1 0.000000664 -0.000000073 0.000000096 42 1 0.000000687 0.000000392 0.000000064 43 1 -0.000000025 0.000000119 0.000000077 44 1 0.000000341 -0.000001263 0.000000886 45 1 -0.000000511 0.000001029 0.000000867 46 1 -0.000000151 -0.000000371 -0.000000482 47 1 -0.000000361 -0.000000453 -0.000000496 48 1 0.000000144 0.000000222 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008346 RMS 0.000001920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008927 RMS 0.000001400 Search for a local minimum. Step number 14 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping 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= -1.13D-09 DEPred=-3.13D-09 R= 3.59D-01 Trust test= 3.59D-01 RLast= 5.01D-04 DXMaxT set to 1.98D-01 ITU= 0 0 0 -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00247 0.00301 0.00333 0.00649 0.00742 Eigenvalues --- 0.01039 0.01103 0.01177 0.01379 0.01623 Eigenvalues --- 0.01814 0.01888 0.02080 0.02114 0.02124 Eigenvalues --- 0.02176 0.02183 0.02205 0.02212 0.02213 Eigenvalues --- 0.02223 0.02236 0.02243 0.02253 0.02264 Eigenvalues --- 0.02284 0.02284 0.02295 0.02302 0.02374 Eigenvalues --- 0.02411 0.02507 0.02602 0.02650 0.03550 Eigenvalues --- 0.04493 0.04759 0.05054 0.05118 0.05497 Eigenvalues --- 0.05568 0.05627 0.05906 0.06205 0.06765 Eigenvalues --- 0.07433 0.07925 0.08253 0.09725 0.12921 Eigenvalues --- 0.15178 0.15895 0.15997 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16007 0.16009 Eigenvalues --- 0.16029 0.16035 0.16071 0.17393 0.17615 Eigenvalues --- 0.19212 0.19672 0.21485 0.22022 0.22423 Eigenvalues --- 0.22930 0.22931 0.23320 0.23509 0.23695 Eigenvalues --- 0.23820 0.24076 0.24652 0.24768 0.24932 Eigenvalues --- 0.25008 0.25056 0.25241 0.25760 0.25933 Eigenvalues --- 0.26483 0.28374 0.29200 0.30335 0.30994 Eigenvalues --- 0.32795 0.33349 0.34104 0.34567 0.34671 Eigenvalues --- 0.34714 0.34972 0.35142 0.35425 0.35477 Eigenvalues --- 0.35533 0.35536 0.35580 0.35621 0.35670 Eigenvalues --- 0.35857 0.35929 0.36006 0.36112 0.36709 Eigenvalues --- 0.39148 0.40306 0.40973 0.42205 0.42793 Eigenvalues --- 0.43423 0.44657 0.46066 0.46111 0.46272 Eigenvalues --- 0.47016 0.47047 0.47291 0.47456 0.48244 Eigenvalues --- 0.48446 0.48652 0.50014 0.50766 0.52170 Eigenvalues --- 0.53147 0.53366 0.54086 0.56913 0.59300 Eigenvalues --- 0.62499 0.65036 1.30002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.85845293D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63578 0.36422 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28313 -0.00000 -0.00000 -0.00001 -0.00001 3.28312 R2 3.25237 -0.00000 0.00000 -0.00001 -0.00001 3.25237 R3 2.56799 -0.00000 0.00000 -0.00000 0.00000 2.56799 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 -0.00000 -0.00000 0.00000 -0.00000 2.65095 R6 1.84005 -0.00000 -0.00000 0.00000 -0.00000 1.84005 R7 2.55416 -0.00000 0.00000 -0.00001 -0.00001 2.55415 R8 2.54569 0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72667 -0.00000 0.00000 -0.00001 -0.00001 2.72666 R10 2.48936 0.00000 -0.00000 0.00000 0.00000 2.48936 R11 2.56827 -0.00000 0.00000 -0.00000 -0.00000 2.56827 R12 2.48546 -0.00000 -0.00000 -0.00000 -0.00000 2.48546 R13 2.45420 0.00000 -0.00000 0.00001 0.00001 2.45420 R14 2.60921 -0.00000 -0.00000 0.00000 -0.00000 2.60921 R15 2.18567 0.00000 -0.00000 0.00000 0.00000 2.18567 R16 2.04181 0.00000 -0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 0.00000 -0.00000 0.00000 0.00000 2.04206 R18 2.93058 0.00000 0.00000 0.00001 0.00001 2.93059 R19 2.06057 -0.00000 -0.00000 -0.00000 -0.00000 2.06057 R20 2.05880 0.00000 -0.00000 0.00000 0.00000 2.05881 R21 2.95058 -0.00000 -0.00000 0.00000 0.00000 2.95058 R22 2.87829 0.00000 -0.00000 0.00000 0.00000 2.87829 R23 2.89798 -0.00000 0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 -0.00000 -0.00000 0.00000 -0.00000 2.84359 R25 2.06385 -0.00000 -0.00000 0.00000 0.00000 2.06385 R26 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 -0.00000 0.00000 -0.00000 0.00000 2.06258 R29 2.57710 -0.00000 0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 -0.00000 0.00000 -0.00000 -0.00000 2.03926 R31 2.78285 0.00000 -0.00000 0.00000 0.00000 2.78285 R32 2.71120 -0.00000 -0.00000 0.00000 0.00000 2.71120 R33 2.64195 -0.00000 -0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 -0.00000 0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 0.00000 -0.00000 0.00000 0.00000 2.04903 R37 2.64086 0.00000 -0.00000 0.00000 0.00000 2.64086 R38 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 0.00000 0.00000 0.00000 2.63929 R40 2.61617 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R41 2.04823 0.00000 -0.00000 0.00000 0.00000 2.04824 R42 2.04644 0.00000 0.00000 0.00000 0.00000 2.04645 R43 2.62958 0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63053 0.00000 0.00000 0.00000 0.00001 2.63054 R45 2.61577 -0.00000 -0.00000 0.00000 -0.00000 2.61577 R46 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R47 2.61484 -0.00000 -0.00000 0.00000 -0.00000 2.61484 R48 2.62515 -0.00000 0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 -0.00000 -0.00000 2.61111 R51 2.04715 0.00000 -0.00000 0.00000 0.00000 2.04715 A1 1.55983 0.00000 -0.00000 0.00000 0.00000 1.55983 A2 1.87129 -0.00000 -0.00000 0.00001 0.00001 1.87130 A3 1.91139 0.00000 -0.00000 0.00000 0.00000 1.91139 A4 2.10247 0.00000 -0.00000 0.00001 0.00001 2.10248 A5 2.26617 -0.00000 0.00000 -0.00001 -0.00001 2.26616 A6 1.78735 0.00000 0.00000 0.00000 0.00000 1.78736 A7 1.78766 0.00000 0.00000 -0.00000 0.00000 1.78766 A8 1.96261 -0.00000 -0.00000 -0.00001 -0.00001 1.96260 A9 2.00995 -0.00000 -0.00000 0.00000 -0.00000 2.00995 A10 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A11 2.14956 0.00000 0.00000 -0.00000 0.00000 2.14956 A12 1.92836 -0.00000 -0.00000 -0.00000 -0.00000 1.92836 A13 2.14303 0.00000 0.00000 -0.00000 -0.00000 2.14303 A14 2.21180 0.00000 0.00000 0.00000 0.00000 2.21180 A15 1.95291 -0.00000 0.00000 -0.00000 -0.00000 1.95291 A16 1.91093 0.00000 -0.00000 0.00000 -0.00000 1.91093 A17 1.85397 0.00000 0.00000 -0.00000 0.00000 1.85398 A18 1.92480 0.00000 -0.00000 -0.00000 -0.00001 1.92480 A19 1.91804 0.00000 0.00000 0.00001 0.00001 1.91805 A20 1.90136 -0.00000 -0.00000 -0.00000 -0.00001 1.90136 A21 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A22 1.92544 -0.00000 -0.00000 -0.00001 -0.00002 1.92543 A23 1.86603 -0.00000 -0.00001 -0.00001 -0.00002 1.86602 A24 1.91940 -0.00000 0.00000 0.00000 0.00000 1.91940 A25 1.90637 0.00000 0.00000 0.00000 0.00001 1.90638 A26 1.92780 0.00000 0.00000 0.00002 0.00002 1.92782 A27 1.93838 0.00000 0.00000 -0.00000 0.00000 1.93838 A28 1.92830 -0.00000 -0.00001 -0.00000 -0.00001 1.92829 A29 1.88521 0.00000 0.00000 0.00001 0.00001 1.88522 A30 1.91050 0.00000 -0.00000 0.00000 0.00000 1.91050 A31 1.90816 -0.00000 0.00000 -0.00001 -0.00001 1.90816 A32 1.89248 0.00000 -0.00000 0.00000 -0.00000 1.89248 A33 1.91397 0.00000 0.00000 0.00001 0.00001 1.91398 A34 1.93145 0.00000 0.00000 -0.00000 -0.00000 1.93145 A35 1.93000 -0.00000 0.00000 -0.00001 -0.00001 1.93000 A36 1.90149 -0.00000 -0.00000 0.00000 0.00000 1.90149 A37 1.89358 -0.00000 -0.00000 0.00000 0.00000 1.89358 A38 1.89263 -0.00000 -0.00000 -0.00000 -0.00000 1.89263 A39 1.98376 0.00000 0.00000 0.00000 0.00000 1.98376 A40 2.13780 -0.00000 -0.00000 0.00000 0.00000 2.13780 A41 2.16148 -0.00000 -0.00000 -0.00000 -0.00000 2.16148 A42 1.92862 0.00000 -0.00000 0.00000 -0.00000 1.92862 A43 2.11515 -0.00000 0.00000 -0.00000 -0.00000 2.11515 A44 2.23917 0.00000 0.00000 0.00000 0.00000 2.23917 A45 1.98987 0.00000 0.00000 0.00000 0.00000 1.98988 A46 2.08303 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A47 2.21022 0.00000 -0.00000 0.00000 -0.00000 2.21022 A48 2.11537 0.00000 -0.00000 0.00000 0.00000 2.11537 A49 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A50 2.07589 -0.00000 0.00000 -0.00000 0.00000 2.07589 A51 2.10804 -0.00000 -0.00000 0.00000 -0.00000 2.10804 A52 2.09621 0.00000 -0.00000 0.00000 -0.00000 2.09621 A53 2.07875 -0.00000 0.00000 -0.00000 0.00000 2.07875 A54 2.09142 0.00000 0.00000 -0.00000 -0.00000 2.09142 A55 2.10213 -0.00000 -0.00000 -0.00000 -0.00000 2.10213 A56 2.08959 0.00000 -0.00000 0.00000 0.00000 2.08959 A57 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A58 2.09750 -0.00000 -0.00000 -0.00000 -0.00000 2.09750 A59 2.09166 -0.00000 0.00000 -0.00000 0.00000 2.09166 A60 2.09290 -0.00000 -0.00000 0.00000 0.00000 2.09290 A61 2.08973 -0.00000 -0.00000 -0.00000 -0.00000 2.08973 A62 2.10055 0.00000 0.00000 -0.00000 0.00000 2.10055 A63 2.10640 0.00000 -0.00000 -0.00000 -0.00000 2.10640 A64 2.08100 -0.00000 -0.00000 -0.00000 -0.00000 2.08099 A65 2.09578 0.00000 0.00000 0.00000 0.00000 2.09578 A66 2.10509 -0.00001 -0.00000 -0.00001 -0.00001 2.10508 A67 2.13233 0.00001 0.00000 0.00001 0.00002 2.13234 A68 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04530 A69 2.09118 0.00000 0.00000 0.00000 0.00000 2.09118 A70 2.09001 -0.00000 -0.00000 0.00000 0.00000 2.09001 A71 2.10195 -0.00000 0.00000 -0.00000 -0.00000 2.10194 A72 2.07174 -0.00000 0.00000 -0.00000 -0.00000 2.07174 A73 2.07410 0.00000 -0.00000 0.00000 0.00000 2.07410 A74 2.13734 0.00000 -0.00000 0.00000 0.00000 2.13734 A75 2.06441 0.00000 -0.00000 -0.00000 -0.00000 2.06441 A76 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A77 2.12621 0.00000 -0.00000 0.00000 0.00000 2.12621 A78 2.07805 0.00000 0.00000 -0.00000 0.00000 2.07805 A79 2.12718 -0.00000 -0.00000 0.00000 0.00000 2.12719 A80 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A81 2.07979 0.00000 0.00000 0.00000 0.00000 2.07980 A82 2.05327 -0.00000 -0.00000 -0.00000 -0.00001 2.05326 A83 2.15009 -0.00000 -0.00000 0.00000 0.00000 2.15009 A84 3.13957 -0.00001 -0.00003 -0.00003 -0.00005 3.13951 A85 3.14464 -0.00001 -0.00013 0.00001 -0.00012 3.14453 D1 -0.00091 0.00000 0.00001 0.00001 0.00003 -0.00088 D2 3.12330 0.00000 0.00000 0.00002 0.00003 3.12333 D3 0.00788 -0.00000 -0.00001 -0.00002 -0.00003 0.00786 D4 -3.11156 -0.00000 -0.00000 -0.00000 -0.00000 -3.11157 D5 1.15832 -0.00000 -0.00000 -0.00002 -0.00002 1.15829 D6 -0.96097 0.00000 -0.00000 -0.00002 -0.00002 -0.96099 D7 -3.05783 -0.00000 0.00000 -0.00003 -0.00002 -3.05785 D8 0.00895 0.00000 0.00001 0.00001 0.00002 0.00897 D9 3.07336 0.00000 -0.00003 0.00002 -0.00001 3.07336 D10 -0.01111 -0.00000 -0.00001 0.00001 -0.00001 -0.01111 D11 3.13154 -0.00000 -0.00000 0.00001 0.00000 3.13154 D12 -3.06603 0.00000 0.00003 -0.00000 0.00002 -3.06601 D13 0.07662 0.00000 0.00004 -0.00000 0.00003 0.07665 D14 -1.59061 0.00000 0.00004 0.00002 0.00006 -1.59055 D15 2.55310 0.00000 0.00004 0.00002 0.00007 2.55316 D16 0.50254 0.00000 0.00004 0.00003 0.00007 0.50261 D17 1.45619 -0.00000 -0.00001 0.00003 0.00002 1.45622 D18 -0.68329 -0.00000 -0.00000 0.00003 0.00003 -0.68326 D19 -2.73385 0.00000 -0.00000 0.00004 0.00004 -2.73381 D20 -0.00427 -0.00000 -0.00000 -0.00003 -0.00003 -0.00430 D21 3.13074 -0.00000 -0.00001 0.00001 -0.00000 3.13074 D22 -0.00209 0.00000 -0.00000 0.00003 0.00003 -0.00207 D23 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D24 0.00781 -0.00000 0.00001 -0.00002 -0.00001 0.00780 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-0.00000 -0.00000 -0.01254 D80 3.10821 0.00000 -0.00000 0.00000 -0.00000 3.10820 D81 -3.13128 -0.00000 0.00000 -0.00000 -0.00000 -3.13128 D82 0.00516 -0.00000 0.00000 -0.00001 -0.00000 0.00515 D83 0.00937 -0.00000 -0.00000 0.00000 0.00000 0.00937 D84 -3.13738 -0.00000 0.00000 -0.00000 0.00000 -3.13738 D85 0.00667 -0.00000 -0.00000 0.00000 0.00000 0.00667 D86 3.13845 0.00000 -0.00000 0.00000 0.00000 3.13845 D87 -3.11428 -0.00000 0.00000 -0.00000 0.00000 -3.11428 D88 0.01750 0.00000 0.00000 -0.00000 0.00000 0.01750 D89 3.14112 0.00000 0.00001 -0.00001 0.00000 3.14112 D90 0.00251 0.00000 0.00000 -0.00000 0.00000 0.00251 D91 0.00926 0.00000 0.00001 -0.00001 0.00000 0.00926 D92 -3.12935 -0.00000 0.00000 -0.00000 0.00000 -3.12935 D93 3.13896 -0.00000 -0.00001 0.00001 -0.00000 3.13895 D94 -0.00106 -0.00000 -0.00000 0.00000 -0.00000 -0.00106 D95 -0.00563 -0.00000 -0.00000 0.00000 -0.00000 -0.00563 D96 3.13755 0.00000 -0.00000 0.00000 -0.00000 3.13755 D97 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D98 -3.13678 0.00000 -0.00000 0.00000 0.00000 -3.13678 D99 3.13962 -0.00000 -0.00000 0.00000 -0.00000 3.13962 D100 0.00322 -0.00000 -0.00000 0.00000 -0.00000 0.00322 D101 -3.11103 -0.00000 -0.00000 0.00000 -0.00000 -3.11104 D102 0.01924 -0.00000 -0.00000 0.00000 -0.00000 0.01924 D103 -0.00133 0.00000 -0.00000 0.00000 0.00000 -0.00133 D104 3.12895 0.00000 0.00000 0.00000 0.00000 3.12895 D105 -0.02424 -0.00000 -0.00000 0.00000 -0.00000 -0.02424 D106 3.10847 -0.00000 0.00001 -0.00001 0.00000 3.10847 D107 -3.13341 -0.00000 -0.00000 0.00000 -0.00000 -3.13342 D108 -0.00070 0.00000 0.00000 -0.00001 -0.00000 -0.00070 D109 -3.14079 -0.00000 -0.00000 0.00000 0.00000 -3.14079 D110 0.00247 -0.00000 -0.00000 -0.00000 -0.00000 0.00246 D111 0.01220 -0.00000 -0.00000 0.00000 0.00000 0.01220 D112 -3.12773 -0.00000 -0.00000 0.00000 -0.00000 -3.12774 D113 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D114 -0.00176 -0.00000 0.00001 -0.00001 -0.00001 -0.00177 D115 -0.00149 0.00000 0.00000 -0.00000 0.00000 -0.00149 D116 3.13817 -0.00000 0.00001 -0.00001 -0.00000 3.13816 D117 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D118 3.14123 -0.00000 0.00000 -0.00001 -0.00000 3.14123 D119 -3.14016 0.00000 -0.00000 0.00001 0.00001 -3.14016 D120 0.00161 0.00000 -0.00000 0.00000 0.00000 0.00162 D121 3.13450 0.00000 0.00000 -0.00000 0.00000 3.13450 D122 0.00165 -0.00000 -0.00000 0.00000 0.00000 0.00166 D123 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00727 D124 -3.14012 -0.00000 -0.00001 0.00001 0.00000 -3.14011 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000370 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-1.464383D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003753 7.876354 6.631038 2 9 0 -2.037022 10.799012 2.860018 3 9 0 2.342039 9.517095 -0.057522 4 8 0 1.068436 8.394038 4.422443 5 7 0 1.132538 11.116145 5.112586 6 7 0 2.111660 10.809794 5.992521 7 7 0 2.806408 12.409999 4.556745 8 7 0 -0.505578 7.375482 6.475036 9 7 0 3.789919 4.382557 12.017773 10 6 0 3.088102 11.611723 5.619981 11 6 0 1.571713 12.064861 4.262993 12 6 0 -0.112515 10.386964 5.120486 13 6 0 -0.073887 9.166393 4.164614 14 6 0 -1.363309 8.305010 4.347128 15 6 0 -1.347240 7.085136 3.417935 16 6 0 -1.492530 7.846414 5.774470 17 6 0 -2.215680 7.206299 8.006566 18 6 0 -0.890186 7.013029 7.750626 19 6 0 3.003263 4.831769 11.298662 20 6 0 0.112417 6.461173 8.677373 21 6 0 -0.129249 6.399554 10.053005 22 6 0 0.812381 5.864782 10.914040 23 6 0 2.024261 5.386447 10.408565 24 6 0 2.280118 5.453333 9.037177 25 6 0 1.330287 5.986769 8.182852 26 6 0 0.038760 9.658144 2.727462 27 6 0 1.154986 9.346389 1.957297 28 6 0 1.257105 9.832172 0.665160 29 6 0 0.283159 10.631441 0.093088 30 6 0 -0.835665 10.950821 0.852051 31 6 0 -0.934591 10.461802 2.140567 32 1 0 4.037330 11.627613 6.135875 33 1 0 0.962398 12.462198 3.463884 34 1 0 0.964557 8.014193 5.312970 35 1 0 -2.224906 8.931487 4.106381 36 1 0 -2.763547 6.975167 8.907092 37 1 0 -1.054780 6.790611 10.460651 38 1 0 0.620505 5.822382 11.979946 39 1 0 3.222186 5.085265 8.647525 40 1 0 1.524052 6.035839 7.118526 41 1 0 1.941960 8.734675 2.376192 42 1 0 0.407187 10.991388 -0.920770 43 1 0 -1.632922 11.572228 0.462459 44 1 0 -0.928025 11.056610 4.845702 45 1 0 -0.261630 10.050320 6.145857 46 1 0 -0.449613 6.493883 3.603899 47 1 0 -2.225840 6.459169 3.588443 48 1 0 -1.344620 7.399081 2.372593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867966 0.000000 3 F 8.718163 5.415859 0.000000 4 O 4.661396 4.227167 4.790972 0.000000 5 N 5.469081 3.901377 5.545257 2.808962 0.000000 6 N 5.931292 5.198486 6.190894 3.064203 1.351598 7 N 7.656018 5.378938 5.465894 4.377959 2.187433 8 N 2.552663 5.209053 7.441085 2.779948 4.304910 9 N 9.347594 12.609069 13.201234 9.010410 10.004223 10 C 7.217057 5.877481 6.097386 3.983295 2.080211 11 C 6.639738 4.073534 5.074581 3.708592 1.347125 12 C 4.116332 2.997203 5.795971 2.419434 1.442887 13 C 4.041233 2.867284 4.877102 1.402822 2.481057 14 C 2.844477 2.980844 5.882151 2.434540 3.836360 15 C 3.700553 3.818370 5.621744 2.925364 5.026945 16 C 1.737354 4.184296 7.176854 2.947273 4.245022 17 C 1.721079 6.279050 9.546838 5.004206 5.905301 18 C 2.542828 6.290226 8.813898 4.101242 5.280740 19 C 8.193928 11.498834 12.302537 7.982211 9.014462 20 C 3.987574 7.568259 9.518837 4.770153 5.951227 21 C 4.706758 8.644876 10.865040 6.092261 6.945939 22 C 6.078932 9.865749 11.664237 6.971623 7.831742 23 C 6.763895 10.137576 11.256208 6.767042 7.853152 24 C 6.291251 9.239658 9.961503 5.604613 6.984754 25 C 4.976200 7.926475 9.021674 4.472604 5.981315 26 C 5.260187 2.372345 3.616784 2.351841 3.001822 27 C 6.426506 3.621317 2.344724 2.644128 3.617788 28 C 7.587611 4.074734 1.341128 4.027531 4.630735 29 C 7.819149 3.614861 2.345940 4.936187 5.113878 30 C 6.895625 2.344831 3.602874 4.786485 4.696095 31 C 5.579453 1.358923 4.057139 3.673516 3.678870 32 H 7.993371 6.950940 6.759177 4.712344 3.121945 33 H 6.840408 3.482436 4.793468 4.180909 2.135187 34 H 4.183753 4.773014 5.744420 0.973710 3.112953 35 H 2.844961 2.253081 6.207899 3.351842 4.130085 36 H 2.459728 7.191435 10.625098 6.067072 6.835601 37 H 4.432073 8.648797 11.384378 6.598407 7.217783 38 H 6.779739 10.723916 12.708864 7.995618 8.686008 39 H 7.114684 9.685113 9.807835 5.782554 7.296158 40 H 4.911839 7.314639 8.017725 3.610755 5.476000 41 H 6.580313 4.508644 2.587510 2.250828 3.716775 42 H 8.852556 4.506165 2.581160 5.977742 6.078082 43 H 7.320521 2.551362 4.504916 5.751495 5.429499 44 H 4.196439 2.288924 6.091390 3.354742 2.078627 45 H 3.532813 3.809107 6.748729 2.735415 2.036501 46 H 4.195049 4.648372 5.508097 2.566141 5.113183 47 H 3.445424 4.404599 6.596173 3.910439 5.940466 48 H 4.595091 3.503789 4.897234 3.318835 5.240271 6 7 8 9 10 6 N 0.000000 7 N 2.259377 0.000000 8 N 4.344797 6.324196 0.000000 9 N 8.968255 11.003366 7.624358 0.000000 10 C 1.317313 1.359069 5.620622 9.679108 0.000000 11 C 2.204088 1.315250 5.585566 11.138889 2.084751 12 C 2.426146 3.595913 3.325406 9.942558 3.463160 13 C 3.289168 4.355554 2.954957 9.974276 4.253928 14 C 4.588756 5.855034 2.475423 10.038934 5.689426 15 C 5.697856 6.848639 3.184110 10.375526 6.709043 16 C 4.671120 6.386708 1.298708 8.881521 5.931577 17 C 5.980588 8.012561 2.301881 7.754387 7.296140 18 C 5.149508 7.279627 1.380734 6.857938 6.443167 19 C 8.042815 10.145037 6.484583 1.156607 8.844342 20 C 5.487796 7.721767 2.463365 5.385438 6.688087 21 C 6.399955 8.657506 3.727723 4.825813 7.561068 22 C 7.096663 9.339765 4.870728 3.504419 8.138384 23 C 6.994411 9.175284 5.082224 2.591311 7.925677 24 C 6.163601 8.291348 4.244918 3.508563 7.089135 25 C 5.354406 7.522331 2.866280 4.830104 6.426377 26 C 4.035322 4.310320 4.421669 11.323113 4.634827 27 C 4.397706 4.343965 5.201146 11.523701 4.720585 28 C 5.483319 4.918330 6.549583 12.845048 5.574011 29 C 6.178878 5.427180 7.207817 13.912010 6.274966 30 C 5.927145 5.396170 6.671579 13.755416 6.210144 31 C 4.923240 4.860912 5.338262 12.523474 5.441571 32 H 2.097041 2.149640 6.231666 9.335350 1.080478 33 H 3.231911 2.144165 6.090703 12.101425 3.144945 34 H 3.097260 4.825703 1.979809 8.131779 4.188785 35 H 5.088356 6.133270 3.314779 10.929822 6.140252 36 H 6.853228 8.915566 3.342689 7.703628 8.157484 37 H 6.792964 9.019002 4.065566 5.629784 7.989911 38 H 7.933920 10.162617 5.829598 3.481338 8.947327 39 H 6.407226 8.399945 4.884775 3.489225 7.195738 40 H 4.940022 6.988353 2.515575 5.645363 5.981836 41 H 4.172860 4.360056 4.963706 10.738528 4.484776 42 H 7.122626 6.145884 8.282865 14.917286 7.096023 43 H 6.721963 6.096941 7.418535 14.650046 6.992114 44 H 3.258189 3.982606 4.047702 10.873848 4.127582 45 H 2.496561 4.184044 2.706035 9.111420 3.732992 46 H 5.558123 6.819826 3.003960 9.655289 6.540053 47 H 6.597078 7.853249 3.483008 10.561973 7.675542 48 H 6.056626 6.863735 4.187432 11.335449 6.923937 11 12 13 14 15 11 C 0.000000 12 C 2.527302 0.000000 13 C 3.334486 1.550799 0.000000 14 C 4.770526 2.548942 1.561378 0.000000 15 C 5.833702 3.914754 2.551586 1.533542 0.000000 16 C 5.428577 2.964208 2.519232 1.504764 2.480708 17 C 7.208628 4.782196 4.815584 3.914741 4.671660 18 C 6.614040 4.348085 4.261784 3.671084 4.357328 19 C 10.191545 8.873450 8.896767 8.913708 9.279568 20 C 7.281319 5.302251 5.264781 4.932395 5.493779 21 C 8.277271 6.342670 6.506275 6.140904 6.780684 22 C 9.124362 7.407485 7.565769 7.335713 7.895874 23 C 9.087028 7.585167 7.594547 7.532242 7.944902 24 C 8.185778 6.738388 6.562775 6.588109 6.884503 25 C 7.236489 5.551709 5.312998 5.229004 5.574943 26 C 3.240384 2.506118 1.523126 2.533789 3.003018 27 C 3.588870 3.563021 2.532741 3.624579 3.675305 28 C 4.245973 4.693995 3.802759 4.770292 4.680448 29 C 4.593819 5.048867 4.341793 5.120546 5.127289 30 C 4.321004 4.365824 3.838953 4.415233 4.667868 31 C 3.654593 3.092139 2.552579 3.115198 3.633706 32 H 3.127002 4.448757 5.181272 6.588339 7.550821 33 H 1.080609 2.864675 3.525229 4.844713 5.852293 34 H 4.228357 2.612886 1.929936 2.537004 3.130289 35 H 4.925127 2.758445 2.164591 1.092145 2.157144 36 H 8.140461 5.745147 5.875954 4.952012 5.669997 37 H 8.551440 6.506841 6.800483 6.305851 7.054936 38 H 9.971193 8.271935 8.529009 8.267943 8.875505 39 H 8.406125 7.188062 6.900448 7.063069 7.226877 40 H 6.671240 5.059921 4.591227 4.600721 4.799970 41 H 3.845418 3.805533 2.729189 3.872210 3.824271 42 H 5.420320 6.093619 5.424313 6.172684 6.095997 43 H 4.995641 5.041201 4.682369 5.083114 5.380562 44 H 2.757682 1.090408 2.183198 2.830080 4.241093 45 H 3.311299 1.089473 2.177590 2.737742 4.172820 46 H 5.962882 4.191629 2.756426 2.160419 1.090824 47 H 6.804426 4.716023 3.505986 2.174095 1.092175 48 H 5.817914 4.242222 2.819485 2.172520 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432066 0.000000 18 C 2.227676 1.363743 0.000000 19 C 7.734141 6.611630 5.701351 0.000000 20 C 3.594662 2.534804 1.472623 4.228842 0.000000 21 C 4.717817 3.031822 2.501265 3.717828 1.398057 22 C 5.971153 4.407066 3.771524 2.452552 2.418329 23 C 6.316178 5.201784 4.266663 1.434707 2.794139 24 C 5.532176 4.934293 3.760145 2.454301 2.417463 25 C 4.150528 3.753960 2.484055 3.720369 1.397432 26 C 3.861537 6.242034 5.752542 10.273638 6.754812 27 C 4.881607 7.248106 6.571907 10.538455 7.387208 28 C 6.132600 8.535320 7.922263 11.879582 8.767525 29 C 6.571723 8.977691 8.550294 12.907364 9.545168 30 C 5.856537 8.192251 7.943520 12.700860 9.071464 31 C 4.511851 6.830039 6.585496 11.448784 7.735055 32 H 6.708758 7.883378 6.941341 8.596927 6.968231 33 H 5.715850 7.639412 7.176465 11.125301 7.994700 34 H 2.505675 4.245240 3.222509 7.079029 3.802264 35 H 2.120443 4.264716 4.329258 9.791340 5.697323 36 H 3.491114 1.079132 2.201892 6.600747 2.930551 37 H 4.823550 2.746455 2.724114 4.583344 2.156609 38 H 6.860725 5.074142 4.646178 2.668895 3.401940 39 H 6.173082 5.871968 4.629504 2.672211 3.400687 40 H 3.766223 4.017983 2.680111 4.594713 2.145605 41 H 4.912538 7.164009 6.314243 9.796403 6.944129 42 H 7.637148 10.045082 9.628272 13.928210 10.617630 43 H 6.489904 8.735817 8.628750 13.577602 9.831271 44 H 3.389194 5.145291 4.979012 9.790013 6.073077 45 H 2.551518 3.920332 3.492205 8.027714 4.407999 46 H 2.761955 4.796875 4.202257 8.596182 5.104614 47 H 2.690893 4.480861 4.406189 9.457242 5.600415 48 H 3.434349 5.704171 5.410987 10.255237 6.538568 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406328 1.397484 0.000000 24 C 2.780700 2.417883 1.396654 0.000000 25 C 2.407926 2.782534 2.407444 1.384415 0.000000 26 C 8.019365 9.055835 9.010491 7.906745 6.701366 27 C 8.710545 9.615728 9.373405 8.157604 7.076392 28 C 10.091406 10.998978 10.737176 9.503234 8.444416 29 C 10.829538 11.836136 11.702584 10.526033 9.386891 30 C 10.289344 11.394186 11.422276 10.340540 9.114483 31 C 8.930683 10.057750 10.142673 9.109464 7.852693 32 H 7.748347 8.151158 7.826907 7.044649 6.583108 33 H 9.020191 9.952549 9.971078 9.051086 8.020921 34 H 5.125563 6.001259 5.830361 4.707273 3.532765 35 H 6.794468 8.060646 8.386909 7.530308 6.158601 36 H 2.929841 4.248300 5.263227 5.269863 4.273281 37 H 1.084300 2.132841 3.384506 3.864730 3.394565 38 H 2.146709 1.083867 2.151699 3.398588 3.866359 39 H 3.864563 3.398809 2.151046 1.083879 2.146605 40 H 3.387751 3.865445 3.390616 2.142935 1.082932 41 H 8.287108 9.077836 8.702668 7.433053 6.453095 42 H 11.907831 12.903837 12.743003 11.547234 10.429490 43 H 10.999825 12.156891 12.270448 11.237372 9.979099 44 H 7.031516 8.173666 8.474207 7.697880 6.476097 45 H 5.348964 6.434889 6.719203 5.996040 4.816221 46 H 6.457747 7.444902 7.324613 6.168848 4.938828 47 H 6.796308 7.952890 8.107290 7.141713 5.829047 48 H 7.839956 8.942206 8.942981 7.832071 6.550486 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716026 2.388276 1.381738 32 H 5.611119 5.565286 6.393903 7.183414 7.219621 33 H 3.042719 3.466289 3.851850 3.895549 3.512685 34 H 3.200707 3.615461 4.999277 5.878899 5.635990 35 H 2.748387 4.026708 4.977714 5.028594 4.074109 36 H 7.296514 8.323296 9.605080 10.016857 9.187287 37 H 8.319902 9.149978 10.514159 11.136804 10.472848 38 H 10.032943 10.637565 12.021150 12.827246 12.339018 39 H 8.129733 8.196929 9.492777 10.610199 10.565998 40 H 5.882909 6.142820 7.491951 8.486233 8.306264 41 H 2.144378 1.081201 2.145030 3.400280 3.866459 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166306 1.083303 44 H 2.716123 3.950529 4.873498 4.922913 3.996119 45 H 3.453905 4.477316 5.691414 6.104958 5.400445 46 H 3.319518 3.663718 4.763743 5.475594 5.252238 47 H 4.012872 4.735681 5.661594 5.993366 5.440163 48 H 2.672647 3.195703 3.950220 4.277144 3.896915 31 32 33 34 35 31 C 0.000000 32 H 6.483950 0.000000 33 H 3.057992 4.158278 0.000000 34 H 4.434151 4.814137 4.817039 0.000000 35 H 2.805566 7.113617 4.799753 3.531283 0.000000 36 H 7.828637 8.693493 8.580133 5.281670 5.211923 37 H 9.094827 8.248021 9.229878 5.663346 6.806562 38 H 10.988899 8.917879 10.804043 7.026448 8.930617 39 H 9.408849 7.055151 9.294940 4.979434 8.067603 40 H 7.100292 6.208873 7.414172 2.736229 5.613597 41 H 3.363485 5.186028 4.004627 3.177905 4.516090 42 H 3.384171 7.961091 4.657975 6.930647 6.036833 43 H 2.129967 8.021376 4.066483 6.552401 4.538956 44 H 2.769764 5.161913 2.731080 3.613379 2.597045 45 H 4.082223 4.579193 3.808987 2.518540 3.043962 46 H 4.256868 7.273152 6.134669 2.689264 3.057134 47 H 4.448004 8.510554 6.798289 3.945976 2.525988 48 H 3.098745 7.810773 5.669956 3.788995 2.475721 36 37 38 39 40 36 H 0.000000 37 H 2.316784 0.000000 38 H 4.714143 2.460143 0.000000 39 H 6.282364 4.948542 4.291517 0.000000 40 H 4.739705 4.288339 4.949279 2.474892 0.000000 41 H 8.239559 8.838457 10.122243 7.367957 5.472486 42 H 11.080183 12.219681 13.899374 11.591323 9.509738 43 H 9.681069 11.097835 13.068709 11.517294 9.215275 44 H 6.043360 7.052834 8.982902 8.205795 6.032126 45 H 4.831208 5.465549 7.258802 6.561027 4.500088 46 H 5.806013 6.889798 8.470786 6.395660 4.056816 47 H 5.370606 6.979145 8.883946 7.560616 5.167434 48 H 6.700204 8.116090 9.932216 8.098409 5.710655 41 42 43 44 45 41 H 0.000000 42 H 4.279981 0.000000 43 H 4.949127 2.532339 0.000000 44 H 4.441473 5.919396 4.469403 0.000000 45 H 4.560385 7.160317 6.041329 1.774009 0.000000 46 H 3.499720 6.436947 6.087566 4.752834 4.375515 47 H 4.900821 6.914250 6.022184 4.939786 4.826474 48 H 3.547596 5.178778 4.598574 4.434788 4.737031 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338043 0.0735401 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1334096789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0923031252 Hartrees. 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-44707.chk" B after Tr= 0.000066 0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001934 -0.000000715 -0.000000186 2 9 -0.000000008 -0.000000324 0.000000004 3 9 0.000000233 0.000000338 0.000000396 4 8 -0.000000326 -0.000000616 -0.000000502 5 7 0.000001068 -0.000001596 0.000003095 6 7 -0.000002576 0.000001282 -0.000000917 7 7 -0.000001582 -0.000000150 0.000002138 8 7 0.000001551 -0.000001801 0.000000282 9 7 -0.000000523 -0.000000009 0.000000328 10 6 0.000001775 -0.000000038 -0.000000899 11 6 -0.000000257 0.000001154 -0.000002182 12 6 0.000000933 0.000000219 -0.000000317 13 6 -0.000001067 0.000000404 -0.000000034 14 6 0.000001081 0.000000458 -0.000000133 15 6 0.000000920 0.000000052 0.000000405 16 6 -0.000002171 0.000001144 -0.000000148 17 6 -0.000000382 0.000000207 -0.000001016 18 6 -0.000000389 0.000000449 -0.000000208 19 6 0.000000503 0.000000244 -0.000000442 20 6 0.000000209 0.000000042 -0.000000086 21 6 -0.000000195 -0.000000534 -0.000000319 22 6 -0.000000589 0.000000180 -0.000000117 23 6 0.000000016 -0.000000195 0.000000300 24 6 -0.000000077 0.000000103 0.000000180 25 6 0.000000010 0.000000252 0.000000231 26 6 0.000000234 -0.000000313 0.000001420 27 6 0.000000282 0.000000041 0.000000206 28 6 0.000000572 0.000000275 -0.000000055 29 6 -0.000000113 -0.000000045 0.000000204 30 6 0.000000345 -0.000000049 -0.000000064 31 6 0.000000172 0.000000337 -0.000000322 32 1 -0.000000344 0.000000264 0.000000570 33 1 -0.000000091 0.000000176 0.000000241 34 1 -0.000000097 0.000000601 -0.000000368 35 1 -0.000000407 -0.000000740 -0.000000294 36 1 -0.000000506 -0.000000311 -0.000000515 37 1 -0.000000228 -0.000000465 0.000000124 38 1 -0.000000389 -0.000000184 -0.000000043 39 1 0.000000114 0.000000143 0.000000125 40 1 0.000000086 0.000000036 -0.000000009 41 1 0.000000257 0.000000220 -0.000000044 42 1 0.000000414 0.000000218 0.000000103 43 1 0.000000105 -0.000000076 0.000000073 44 1 -0.000000375 -0.000000260 -0.000000265 45 1 -0.000000500 0.000000088 0.000000042 46 1 0.000000083 -0.000000195 -0.000000324 47 1 -0.000000000 -0.000000351 -0.000000369 48 1 0.000000295 0.000000040 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003095 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001893 RMS 0.000000354 Search for a local minimum. Step number 15 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.54D-09 DEPred=-1.46D-09 R= 1.05D+00 Trust test= 1.05D+00 RLast= 3.07D-04 DXMaxT set to 1.98D-01 ITU= 0 0 0 0 -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00273 0.00303 0.00362 0.00674 0.00722 Eigenvalues --- 0.01041 0.01056 0.01168 0.01408 0.01621 Eigenvalues --- 0.01814 0.01894 0.02076 0.02113 0.02127 Eigenvalues --- 0.02176 0.02183 0.02205 0.02212 0.02213 Eigenvalues --- 0.02224 0.02236 0.02243 0.02253 0.02260 Eigenvalues --- 0.02280 0.02284 0.02296 0.02302 0.02372 Eigenvalues --- 0.02417 0.02505 0.02601 0.02881 0.03545 Eigenvalues --- 0.04488 0.04792 0.05109 0.05243 0.05492 Eigenvalues --- 0.05558 0.05626 0.05872 0.06418 0.06918 Eigenvalues --- 0.07311 0.07959 0.08258 0.09722 0.12891 Eigenvalues --- 0.15184 0.15830 0.15924 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16008 Eigenvalues --- 0.16013 0.16046 0.16063 0.17396 0.17651 Eigenvalues --- 0.19160 0.19764 0.21213 0.22027 0.22429 Eigenvalues --- 0.22748 0.22951 0.23488 0.23574 0.23764 Eigenvalues --- 0.23820 0.24053 0.24685 0.24810 0.24961 Eigenvalues --- 0.25017 0.25045 0.25241 0.25626 0.25932 Eigenvalues --- 0.26520 0.28403 0.29284 0.30372 0.30804 Eigenvalues --- 0.32523 0.33030 0.34039 0.34578 0.34672 Eigenvalues --- 0.34712 0.34981 0.35174 0.35410 0.35477 Eigenvalues --- 0.35533 0.35538 0.35583 0.35622 0.35674 Eigenvalues --- 0.35881 0.35932 0.36045 0.36111 0.36939 Eigenvalues --- 0.39186 0.40302 0.40693 0.42197 0.42778 Eigenvalues --- 0.43414 0.45073 0.46072 0.46112 0.46288 Eigenvalues --- 0.47013 0.47052 0.47293 0.47459 0.48244 Eigenvalues --- 0.48445 0.48678 0.50209 0.51129 0.51231 Eigenvalues --- 0.53152 0.53315 0.54004 0.56896 0.58901 Eigenvalues --- 0.62550 0.64441 1.30006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.50722360D-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= 2.73406494D-03 Quartic linear search produced a step of 0.03485. Iteration 1 RMS(Cart)= 0.00004092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 -0.00000 -0.00001 -0.00001 3.28312 R2 3.25237 -0.00000 -0.00000 -0.00001 -0.00001 3.25236 R3 2.56799 0.00000 0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 -0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 -0.00000 -0.00000 0.00000 0.00000 2.65095 R6 1.84005 -0.00000 -0.00000 -0.00000 -0.00000 1.84004 R7 2.55415 -0.00000 -0.00000 -0.00001 -0.00001 2.55414 R8 2.54570 0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 -0.00000 -0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 0.00000 0.00000 0.00000 0.00000 2.48936 R11 2.56827 -0.00000 -0.00000 -0.00000 -0.00000 2.56827 R12 2.48546 -0.00000 -0.00000 -0.00000 -0.00000 2.48546 R13 2.45420 0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 -0.00000 -0.00000 0.00000 0.00000 2.60921 R15 2.18567 -0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 0.00000 -0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R18 2.93059 -0.00000 0.00000 0.00000 0.00000 2.93059 R19 2.06057 0.00000 -0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95058 -0.00000 0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 -0.00000 0.00000 -0.00000 -0.00000 2.87829 R23 2.89797 0.00000 -0.00000 0.00000 0.00000 2.89797 R24 2.84359 -0.00000 -0.00000 -0.00000 -0.00000 2.84359 R25 2.06385 0.00000 0.00000 0.00000 0.00000 2.06386 R26 2.06136 -0.00000 -0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 0.00000 -0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 -0.00000 -0.00000 -0.00000 -0.00000 2.03926 R31 2.78285 0.00000 0.00000 0.00000 0.00000 2.78286 R32 2.71120 -0.00000 0.00000 0.00000 0.00000 2.71120 R33 2.64195 0.00000 -0.00000 0.00000 0.00000 2.64195 R34 2.64076 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 -0.00000 -0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R38 2.04821 0.00000 -0.00000 0.00000 0.00000 2.04821 R39 2.63929 -0.00000 0.00000 -0.00000 -0.00000 2.63929 R40 2.61616 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 R43 2.62958 0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63054 -0.00000 0.00000 0.00000 0.00000 2.63054 R45 2.61577 -0.00000 -0.00000 0.00000 0.00000 2.61577 R46 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 0.00000 -0.00000 0.00000 0.00000 2.61484 R48 2.62515 -0.00000 -0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 -0.00000 -0.00000 2.61111 R51 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 0.00000 0.00000 0.00000 0.00000 1.55983 A2 1.87130 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.885052D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003754 7.876370 6.631048 2 9 0 -2.037026 10.799013 2.860008 3 9 0 2.342044 9.517083 -0.057511 4 8 0 1.068417 8.394025 4.422434 5 7 0 1.132547 11.116135 5.112580 6 7 0 2.111667 10.809785 5.992513 7 7 0 2.806421 12.409979 4.556732 8 7 0 -0.505581 7.375490 6.475040 9 7 0 3.789920 4.382554 12.017769 10 6 0 3.088120 11.611695 5.619960 11 6 0 1.571726 12.064843 4.262977 12 6 0 -0.112511 10.386966 5.120484 13 6 0 -0.073898 9.166393 4.164612 14 6 0 -1.363321 8.305015 4.347134 15 6 0 -1.347257 7.085135 3.417950 16 6 0 -1.492535 7.846430 5.774479 17 6 0 -2.215682 7.206314 8.006573 18 6 0 -0.890188 7.013043 7.750633 19 6 0 3.003275 4.831775 11.298652 20 6 0 0.112417 6.461184 8.677377 21 6 0 -0.129277 6.399489 10.053002 22 6 0 0.812357 5.864716 10.914032 23 6 0 2.024269 5.386456 10.408561 24 6 0 2.280151 5.453416 9.037181 25 6 0 1.330316 5.986851 8.182861 26 6 0 0.038754 9.658141 2.727463 27 6 0 1.154982 9.346382 1.957302 28 6 0 1.257109 9.832165 0.665166 29 6 0 0.283168 10.631437 0.093090 30 6 0 -0.835658 10.950823 0.852048 31 6 0 -0.934592 10.461803 2.140563 32 1 0 4.037348 11.627583 6.135854 33 1 0 0.962410 12.462183 3.463871 34 1 0 0.964543 8.014192 5.312966 35 1 0 -2.224921 8.931488 4.106386 36 1 0 -2.763552 6.975184 8.907097 37 1 0 -1.054833 6.790483 10.460648 38 1 0 0.620458 5.822255 11.979931 39 1 0 3.222243 5.085405 8.647532 40 1 0 1.524101 6.035976 7.118541 41 1 0 1.941953 8.734664 2.376197 42 1 0 0.407205 10.991387 -0.920766 43 1 0 -1.632911 11.572233 0.462454 44 1 0 -0.928017 11.056617 4.845700 45 1 0 -0.261629 10.050326 6.145857 46 1 0 -0.449641 6.493869 3.603922 47 1 0 -2.225869 6.459182 3.588452 48 1 0 -1.344625 7.399077 2.372606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867972 0.000000 3 F 8.718160 5.415858 0.000000 4 O 4.661386 4.227165 4.790959 0.000000 5 N 5.469077 3.901390 5.545241 2.808967 0.000000 6 N 5.931288 5.198496 6.190876 3.064215 1.351595 7 N 7.656012 5.378946 5.465870 4.377965 2.187431 8 N 2.552663 5.209059 7.441077 2.779942 4.304903 9 N 9.347595 12.609078 13.201217 9.010416 10.004218 10 C 7.217055 5.877491 6.097352 3.983299 2.080211 11 C 6.639735 4.073541 5.074553 3.708591 1.347127 12 C 4.116331 2.997214 5.795962 2.419438 1.442886 13 C 4.041227 2.867283 4.877098 1.402822 2.481058 14 C 2.844472 2.980847 5.882154 2.434532 3.836360 15 C 3.700545 3.818373 5.621756 2.925349 5.026944 16 C 1.737351 4.184300 7.176851 2.947264 4.245014 17 C 1.721076 6.279056 9.546831 5.004200 5.905297 18 C 2.542826 6.290233 8.813890 4.101239 5.280734 19 C 8.193930 11.498838 12.302511 7.982210 9.014449 20 C 3.987573 7.568266 9.518825 4.770152 5.951220 21 C 4.706758 8.644911 10.865049 6.092285 6.945985 22 C 6.078932 9.865778 11.664240 6.971644 7.831779 23 C 6.763897 10.137581 11.256186 6.767041 7.853140 24 C 6.291251 9.239638 9.961458 5.604585 6.984689 25 C 4.976200 7.926453 9.021633 4.472571 5.981245 26 C 5.260184 2.372345 3.616783 2.351834 3.001819 27 C 6.426501 3.621316 2.344723 2.644117 3.617778 28 C 7.587610 4.074733 1.341127 4.027520 4.630723 29 C 7.819152 3.614860 2.345941 4.936178 5.113870 30 C 6.895632 2.344831 3.602873 4.786478 4.696094 31 C 5.579458 1.358923 4.057138 3.673512 3.678872 32 H 7.993368 6.950951 6.759145 4.712351 3.121944 33 H 6.840406 3.482442 4.793447 4.180908 2.135190 34 H 4.183744 4.773013 5.744407 0.973710 3.112946 35 H 2.844955 2.253090 6.207909 3.351840 4.130097 36 H 2.459722 7.191440 10.625091 6.067067 6.835600 37 H 4.432074 8.648859 11.384410 6.598452 7.217876 38 H 6.779738 10.723961 12.708880 7.995651 8.686075 39 H 7.114684 9.685074 9.807767 5.782507 7.296055 40 H 4.911840 7.314592 8.017659 3.610684 5.475875 41 H 6.580307 4.508645 2.587506 2.250818 3.716764 42 H 8.852563 4.506165 2.581159 5.977732 6.078072 43 H 7.320530 2.551360 4.504917 5.751488 5.429499 44 H 4.196441 2.288937 6.091383 3.354743 2.078628 45 H 3.532810 3.809117 6.748721 2.735424 2.036501 46 H 4.195032 4.648383 5.508123 2.566136 5.113190 47 H 3.445420 4.404592 6.596184 3.910431 5.940467 48 H 4.595089 3.503791 4.897240 3.318809 5.240264 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344790 6.324187 0.000000 9 N 8.968252 11.003358 7.624358 0.000000 10 C 1.317314 1.359067 5.620613 9.679100 0.000000 11 C 2.204087 1.315250 5.585558 11.138884 2.084753 12 C 2.426145 3.595909 3.325404 9.942559 3.463160 13 C 3.289172 4.355554 2.954955 9.974281 4.253928 14 C 4.588756 5.855032 2.475423 10.038936 5.689424 15 C 5.697855 6.848637 3.184106 10.375521 6.709036 16 C 4.671112 6.386698 1.298710 8.881522 5.931568 17 C 5.980584 8.012556 2.301882 7.754391 7.296137 18 C 5.149502 7.279618 1.380734 6.857940 6.443160 19 C 8.042803 10.145019 6.484581 1.156607 8.844324 20 C 5.487789 7.721758 2.463364 5.385439 6.688077 21 C 6.400008 8.657557 3.727732 4.825810 7.561124 22 C 7.096708 9.339808 4.870734 3.504414 8.138431 23 C 6.994399 9.175268 5.082222 2.591311 7.925660 24 C 6.163528 8.291270 4.244908 3.508568 7.089049 25 C 5.354327 7.522251 2.866267 4.830108 6.426290 26 C 4.035320 4.310316 4.421667 11.323112 4.634819 27 C 4.397696 4.343952 5.201139 11.523693 4.720565 28 C 5.483306 4.918311 6.549578 12.845038 5.573986 29 C 6.178868 5.427165 7.207816 13.912003 6.274947 30 C 5.927141 5.396162 6.671582 13.755416 6.210134 31 C 4.923241 4.860909 5.338265 12.523477 5.441568 32 H 2.097043 2.149640 6.231657 9.335340 1.080479 33 H 3.231910 2.144166 6.090697 12.101421 3.144947 34 H 3.097260 4.825697 1.979804 8.131785 4.188777 35 H 5.088366 6.133279 3.314782 10.929826 6.140262 36 H 6.853227 8.915564 3.342690 7.703636 8.157486 37 H 6.793066 9.019105 4.065585 5.629776 7.990020 38 H 7.933998 10.162698 5.829607 3.481331 8.947413 39 H 6.407108 8.399818 4.884760 3.489234 7.195599 40 H 4.939881 6.988213 2.515551 5.645368 5.981684 41 H 4.172849 4.360043 4.963697 10.738517 4.484752 42 H 7.122612 6.145863 8.282865 14.917276 7.095998 43 H 6.721960 6.096934 7.418539 14.650047 6.992107 44 H 3.258188 3.982602 4.047703 10.873851 4.127584 45 H 2.496563 4.184042 2.706035 9.111424 3.732996 46 H 5.558128 6.819834 3.003948 9.655276 6.540054 47 H 6.597081 7.853248 3.483017 10.561984 7.675539 48 H 6.056617 6.863726 4.187424 11.335437 6.923922 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334482 1.550800 0.000000 14 C 4.770522 2.548944 1.561376 0.000000 15 C 5.833698 3.914755 2.551584 1.533542 0.000000 16 C 5.428568 2.964203 2.519227 1.504763 2.480707 17 C 7.208625 4.782194 4.815580 3.914736 4.671650 18 C 6.614034 4.348082 4.261782 3.671083 4.357322 19 C 10.191532 8.873445 8.896765 8.913706 9.279560 20 C 7.281312 5.302249 5.264781 4.932395 5.493773 21 C 8.277320 6.342711 6.506301 6.140914 6.780671 22 C 9.124404 7.407518 7.565790 7.335720 7.895860 23 C 9.087016 7.585162 7.594546 7.532241 7.944895 24 C 8.185711 6.738343 6.562749 6.588099 6.884502 25 C 7.236418 5.551658 5.312968 5.228993 5.574945 26 C 3.240374 2.506116 1.523124 2.533791 3.003025 27 C 3.588850 3.563015 2.532738 3.624581 3.675314 28 C 4.245949 4.693988 3.802757 4.770296 4.680461 29 C 4.593800 5.048864 4.341791 5.120552 5.127303 30 C 4.320993 4.365825 3.838952 4.415241 4.667883 31 C 3.654587 3.092143 2.552579 3.115204 3.633717 32 H 3.127005 4.448757 5.181274 6.588338 7.550815 33 H 1.080609 2.864673 3.525225 4.844711 5.852292 34 H 4.228348 2.612882 1.929934 2.536998 3.130280 35 H 4.925136 2.758457 2.164594 1.092145 2.157141 36 H 8.140462 5.745147 5.875950 4.952006 5.669984 37 H 8.551539 6.506921 6.800533 6.305873 7.054923 38 H 9.971268 8.271991 8.529044 8.267954 8.875488 39 H 8.406015 7.187990 6.900404 7.063052 7.226879 40 H 6.671113 5.059826 4.591166 4.600700 4.799980 41 H 3.845399 3.805527 2.729189 3.872212 3.824277 42 H 5.420297 6.093615 5.424310 6.172692 6.096015 43 H 4.995632 5.041202 4.682367 5.083122 5.380576 44 H 2.757681 1.090408 2.183197 2.830083 4.241097 45 H 3.311299 1.089473 2.177593 2.737743 4.172820 46 H 5.962887 4.191637 2.756436 2.160423 1.090824 47 H 6.804421 4.716025 3.505985 2.174095 1.092175 48 H 5.817902 4.242219 2.819475 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227676 1.363742 0.000000 19 C 7.734141 6.611636 5.701353 0.000000 20 C 3.594662 2.534807 1.472624 4.228843 0.000000 21 C 4.717824 3.031819 2.501267 3.717829 1.398057 22 C 5.971158 4.407066 3.771526 2.452554 2.418329 23 C 6.316178 5.201790 4.266665 1.434707 2.794140 24 C 5.532170 4.934301 3.760146 2.454301 2.417463 25 C 4.150521 3.753967 2.484055 3.720369 1.397432 26 C 3.861535 6.242030 5.752540 10.273630 6.754809 27 C 4.881603 7.248100 6.571901 10.538439 7.387200 28 C 6.132599 8.535317 7.922259 11.879563 8.767518 29 C 6.571725 8.977691 8.550293 12.907350 9.545164 30 C 5.856541 8.192255 7.943523 12.700854 9.071465 31 C 4.511854 6.830042 6.585500 11.448782 7.735058 32 H 6.708749 7.883374 6.941333 8.596906 6.968221 33 H 5.715842 7.639409 7.176460 11.125289 7.994694 34 H 2.505668 4.245235 3.222507 7.079028 3.802264 35 H 2.120442 4.264712 4.329258 9.791341 5.697325 36 H 3.491110 1.079132 2.201893 6.600760 2.930557 37 H 4.823566 2.746447 2.724119 4.583343 2.156610 38 H 6.860733 5.074139 4.646180 2.668897 3.401940 39 H 6.173072 5.871977 4.629504 2.672211 3.400687 40 H 3.766210 4.017993 2.680110 4.594712 2.145605 41 H 4.912534 7.164001 6.314235 9.796384 6.944118 42 H 7.637151 10.045083 9.628272 13.928194 10.617627 43 H 6.489909 8.735822 8.628754 13.577598 9.831274 44 H 3.389191 5.145292 4.979012 9.790011 6.073077 45 H 2.551512 3.920331 3.492203 8.027713 4.407998 46 H 2.761950 4.796855 4.202242 8.596165 5.104598 47 H 2.690902 4.480860 4.406196 9.457250 5.600424 48 H 3.434347 5.704163 5.410980 10.255221 6.538559 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406328 1.397485 0.000000 24 C 2.780699 2.417883 1.396654 0.000000 25 C 2.407925 2.782534 2.407444 1.384415 0.000000 26 C 8.019387 9.055852 9.010485 7.906714 6.701334 27 C 8.710560 9.615737 9.373391 8.157566 7.076353 28 C 10.091421 10.998987 10.737161 9.503194 8.444379 29 C 10.829559 11.836151 11.702573 10.525998 9.386858 30 C 10.289371 11.394207 11.422272 10.340511 9.114454 31 C 8.930712 10.057773 10.142672 9.109438 7.852666 32 H 7.748404 8.151207 7.826888 7.044556 6.583017 33 H 9.020238 9.952587 9.971068 9.051025 8.020857 34 H 5.125587 6.001279 5.830361 4.707247 3.532732 35 H 6.794482 8.060657 8.386911 7.530299 6.158591 36 H 2.929834 4.248300 5.263239 5.269881 4.273298 37 H 1.084300 2.132839 3.384505 3.864729 3.394565 38 H 2.146708 1.083867 2.151699 3.398588 3.866359 39 H 3.864563 3.398808 2.151046 1.083880 2.146605 40 H 3.387751 3.865444 3.390616 2.142935 1.082932 41 H 8.287120 9.077842 8.702652 7.433013 6.453055 42 H 11.907851 12.903850 12.742991 11.547198 10.429456 43 H 10.999854 12.156914 12.270446 11.237345 9.979072 44 H 7.031559 8.173701 8.474205 7.697839 6.476051 45 H 5.349010 6.434926 6.719201 5.995998 4.816171 46 H 6.457721 7.444876 7.324596 6.168842 4.938825 47 H 6.796298 7.952883 8.107300 7.141739 5.829078 48 H 7.839944 8.942192 8.942967 7.832060 6.550477 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384208 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439837 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611113 5.565269 6.393879 7.183396 7.219612 33 H 3.042711 3.466274 3.851830 3.895531 3.512674 34 H 3.200700 3.615450 4.999267 5.878891 5.635984 35 H 2.748395 4.026716 4.977725 5.028607 4.074123 36 H 7.296510 8.323289 9.605076 10.016857 9.187290 37 H 8.319949 9.150017 10.514199 11.136851 10.472902 38 H 10.032974 10.637588 12.021173 12.827275 12.339054 39 H 8.129682 8.196870 9.492716 10.610142 10.565948 40 H 5.882848 6.142754 7.491888 8.486174 8.306209 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140400 1.082983 2.165462 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716121 3.950524 4.873492 4.922911 3.996121 45 H 3.453905 4.477312 5.691409 6.104956 5.400446 46 H 3.319537 3.663741 4.763769 5.475621 5.252262 47 H 4.012874 4.735687 5.661603 5.993374 5.440168 48 H 2.672645 3.195702 3.950227 4.277156 3.896928 31 32 33 34 35 31 C 0.000000 32 H 6.483948 0.000000 33 H 3.057986 4.158281 0.000000 34 H 4.434146 4.814132 4.817031 0.000000 35 H 2.805579 7.113627 4.799762 3.531281 0.000000 36 H 7.828639 8.693494 8.580133 5.281667 5.211917 37 H 9.094882 8.248132 9.229971 5.663389 6.806589 38 H 10.988937 8.917970 10.804113 7.026479 8.930634 39 H 9.408803 7.054999 9.294840 4.979391 8.067587 40 H 7.100238 6.208715 7.414058 2.736155 5.613575 41 H 3.363486 5.186008 4.004614 3.177896 4.516096 42 H 3.384171 7.961066 4.657954 6.930637 6.036848 43 H 2.129966 8.021370 4.066474 6.552396 4.538970 44 H 2.769768 5.161914 2.731078 3.613374 2.597060 45 H 4.082226 4.579197 3.808986 2.518541 3.043971 46 H 4.256888 7.273153 6.134678 2.689261 3.057135 47 H 4.448006 8.510553 6.798285 3.945977 2.525976 48 H 3.098752 7.810758 5.669949 3.788976 2.475721 36 37 38 39 40 36 H 0.000000 37 H 2.316755 0.000000 38 H 4.714136 2.460139 0.000000 39 H 6.282386 4.948541 4.291517 0.000000 40 H 4.739727 4.288340 4.949278 2.474891 0.000000 41 H 8.239551 8.838491 10.122261 7.367895 5.472416 42 H 11.080184 12.219728 13.899402 11.591264 9.509680 43 H 9.681074 11.097891 13.068748 11.517246 9.215224 44 H 6.043363 7.052916 8.982960 8.205727 6.032041 45 H 4.831208 5.465636 7.258862 6.560959 4.499994 46 H 5.805989 6.889770 8.470756 6.395663 4.056830 47 H 5.370600 6.979124 8.883928 7.560653 5.167486 48 H 6.700194 8.116082 9.932200 8.098398 5.710651 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532342 0.000000 44 H 4.441468 5.919393 4.469405 0.000000 45 H 4.560381 7.160314 6.041331 1.774007 0.000000 46 H 3.499741 6.436976 6.087588 4.752844 4.375519 47 H 4.900829 6.914261 6.022188 4.939788 4.826477 48 H 3.547591 5.178794 4.598589 4.434789 4.737027 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338046 0.0735403 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1350453365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0939387504 Hartrees. 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-44707.chk" B after Tr= -0.000043 -0.000008 0.000016 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000558 0.000000056 -0.000000544 2 9 0.000000244 -0.000000219 0.000000210 3 9 0.000000499 0.000000368 0.000000085 4 8 0.000000391 0.000000090 0.000000665 5 7 -0.000000074 -0.000000030 0.000000458 6 7 -0.000000310 -0.000001395 -0.000000836 7 7 0.000000347 -0.000001331 -0.000001370 8 7 -0.000000595 0.000000138 0.000000584 9 7 -0.000000042 0.000000303 0.000000004 10 6 -0.000000921 0.000002244 0.000001732 11 6 -0.000000401 0.000001714 0.000001046 12 6 0.000000267 -0.000000765 -0.000000122 13 6 0.000000169 0.000000060 0.000000138 14 6 0.000000130 0.000000557 -0.000000453 15 6 0.000000277 0.000000104 -0.000000133 16 6 -0.000000579 -0.000000914 -0.000000214 17 6 -0.000000478 -0.000000271 0.000000113 18 6 0.000000878 -0.000000713 -0.000000569 19 6 -0.000000536 -0.000000159 0.000000316 20 6 -0.000000230 0.000000078 -0.000000212 21 6 -0.000000334 -0.000000404 -0.000000203 22 6 -0.000000192 -0.000000006 -0.000000041 23 6 0.000000210 -0.000000055 0.000000004 24 6 0.000000053 -0.000000001 0.000000202 25 6 0.000000086 0.000000281 -0.000000127 26 6 -0.000000225 0.000000157 -0.000000110 27 6 0.000000371 0.000000325 -0.000000164 28 6 0.000000053 0.000000093 0.000000385 29 6 0.000000632 0.000000219 -0.000000133 30 6 -0.000000029 0.000000117 0.000000107 31 6 -0.000000011 -0.000000256 0.000000232 32 1 -0.000000386 0.000000170 0.000000327 33 1 -0.000000056 0.000000114 0.000000202 34 1 0.000000141 0.000000182 -0.000000134 35 1 0.000000116 -0.000000353 -0.000000197 36 1 -0.000000310 -0.000000140 -0.000000262 37 1 -0.000000159 -0.000000366 -0.000000006 38 1 -0.000000274 -0.000000114 -0.000000036 39 1 0.000000023 0.000000156 0.000000119 40 1 0.000000084 -0.000000019 0.000000170 41 1 0.000000062 0.000000283 0.000000079 42 1 0.000000175 0.000000161 0.000000046 43 1 0.000000172 -0.000000090 -0.000000127 44 1 -0.000000354 -0.000000010 -0.000000387 45 1 -0.000000357 -0.000000020 -0.000000137 46 1 0.000000256 -0.000000046 -0.000000152 47 1 0.000000309 -0.000000180 -0.000000237 48 1 0.000000352 -0.000000115 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002244 RMS 0.000000466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001322 RMS 0.000000252 Search for a local minimum. Step number 16 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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= -6.09D-11 DEPred=-1.89D-10 R= 3.23D-01 Trust test= 3.23D-01 RLast= 1.69D-04 DXMaxT set to 1.98D-01 ITU= 0 0 0 0 0 -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00263 0.00296 0.00386 0.00514 0.00675 Eigenvalues --- 0.00983 0.01044 0.01155 0.01416 0.01623 Eigenvalues --- 0.01815 0.01894 0.02064 0.02114 0.02127 Eigenvalues --- 0.02176 0.02183 0.02209 0.02213 0.02214 Eigenvalues --- 0.02225 0.02237 0.02243 0.02255 0.02263 Eigenvalues --- 0.02282 0.02284 0.02301 0.02305 0.02374 Eigenvalues --- 0.02425 0.02516 0.02602 0.03503 0.04404 Eigenvalues --- 0.04524 0.04828 0.05125 0.05250 0.05485 Eigenvalues --- 0.05582 0.05626 0.05881 0.06376 0.06957 Eigenvalues --- 0.07600 0.07963 0.08259 0.09741 0.12887 Eigenvalues --- 0.15310 0.15643 0.15936 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16008 Eigenvalues --- 0.16023 0.16059 0.16084 0.17395 0.17678 Eigenvalues --- 0.19239 0.19791 0.21266 0.22034 0.22428 Eigenvalues --- 0.22839 0.22971 0.23471 0.23539 0.23820 Eigenvalues --- 0.23884 0.23984 0.24719 0.24859 0.24967 Eigenvalues --- 0.25034 0.25065 0.25242 0.25824 0.25941 Eigenvalues --- 0.26454 0.28479 0.29298 0.30232 0.30514 Eigenvalues --- 0.32566 0.33137 0.34366 0.34580 0.34674 Eigenvalues --- 0.34712 0.34981 0.35196 0.35438 0.35477 Eigenvalues --- 0.35532 0.35538 0.35589 0.35626 0.35673 Eigenvalues --- 0.35881 0.35932 0.36066 0.36117 0.38034 Eigenvalues --- 0.39422 0.40337 0.40883 0.42239 0.42798 Eigenvalues --- 0.43475 0.45257 0.46078 0.46116 0.46418 Eigenvalues --- 0.46993 0.47057 0.47303 0.47460 0.48245 Eigenvalues --- 0.48481 0.48671 0.50243 0.50553 0.52548 Eigenvalues --- 0.53159 0.53366 0.54389 0.56949 0.58557 Eigenvalues --- 0.62552 0.64302 1.30009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-8.47215089D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.63158133D-03 Quartic linear search produced a step of -0.44567. 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 3.28312 -0.00000 0.00000 -0.00001 -0.00000 3.28311 R2 3.25236 0.00000 0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 -0.00000 0.00000 0.00000 0.00000 2.56799 R4 2.53436 0.00000 0.00000 -0.00000 0.00000 2.53436 R5 2.65095 0.00000 -0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 -0.00000 0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 -0.00000 0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 0.00000 -0.00000 0.00000 0.00000 2.54570 R9 2.72666 0.00000 0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 0.00000 -0.00000 0.00000 0.00000 2.48936 R11 2.56827 0.00000 0.00000 -0.00000 -0.00000 2.56826 R12 2.48546 -0.00000 0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 0.00000 -0.00000 0.00000 0.00000 2.45421 R14 2.60921 -0.00000 -0.00000 0.00000 -0.00000 2.60921 R15 2.18567 -0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 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0.00000 2.64076 R35 2.61441 0.00000 0.00000 -0.00000 0.00000 2.61441 R36 2.04903 -0.00000 -0.00000 0.00000 -0.00000 2.04903 R37 2.64086 -0.00000 -0.00000 0.00000 0.00000 2.64086 R38 2.04821 0.00000 -0.00000 0.00000 0.00000 2.04821 R39 2.63929 -0.00000 0.00000 -0.00000 -0.00000 2.63929 R40 2.61616 0.00000 0.00000 -0.00000 0.00000 2.61616 R41 2.04824 -0.00000 -0.00000 0.00000 0.00000 2.04824 R42 2.04645 -0.00000 -0.00000 -0.00000 -0.00000 2.04645 R43 2.62958 0.00000 -0.00000 0.00000 0.00000 2.62958 R44 2.63054 -0.00000 -0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 -0.00000 -0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 0.00000 -0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 0.00000 -0.00000 0.00000 2.62515 R49 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R50 2.61111 0.00000 0.00000 -0.00000 -0.00000 2.61111 R51 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 0.00000 -0.00000 0.00000 0.00000 1.55983 A2 1.87129 0.00000 0.00000 -0.00000 0.00000 1.87129 A3 1.91139 0.00000 -0.00000 0.00000 0.00000 1.91139 A4 2.10248 -0.00000 -0.00000 0.00000 0.00000 2.10248 A5 2.26616 0.00000 0.00000 -0.00000 -0.00000 2.26616 A6 1.78736 -0.00000 -0.00000 0.00000 0.00000 1.78736 A7 1.78766 -0.00000 -0.00000 0.00000 0.00000 1.78767 A8 1.96260 0.00000 0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 0.00000 0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 -0.00000 -0.00000 0.00000 -0.00000 2.12365 A11 2.14956 0.00000 -0.00000 0.00000 0.00000 2.14956 A12 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 0.00000 -0.00000 0.00000 0.00000 2.14303 A14 2.21180 -0.00000 -0.00000 0.00000 0.00000 2.21180 A15 1.95291 0.00000 -0.00000 0.00000 0.00000 1.95291 A16 1.91093 -0.00000 -0.00000 -0.00000 -0.00000 1.91093 A17 1.85398 0.00000 -0.00000 0.00000 0.00000 1.85398 A18 1.92479 -0.00000 0.00000 -0.00000 -0.00000 1.92479 A19 1.91805 -0.00000 -0.00000 0.00000 0.00000 1.91805 A20 1.90135 0.00000 0.00000 -0.00000 -0.00000 1.90135 A21 1.91807 -0.00000 -0.00000 0.00000 0.00000 1.91807 A22 1.92542 0.00000 0.00000 -0.00000 0.00000 1.92542 A23 1.86601 0.00000 0.00000 -0.00000 0.00000 1.86601 A24 1.91940 -0.00000 -0.00000 0.00000 -0.00000 1.91940 A25 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A26 1.92782 -0.00000 -0.00000 0.00000 -0.00000 1.92782 A27 1.93838 0.00000 -0.00000 0.00000 0.00000 1.93838 A28 1.92829 0.00000 0.00000 -0.00000 0.00000 1.92829 A29 1.88523 -0.00000 -0.00000 0.00000 0.00000 1.88523 A30 1.91050 -0.00000 -0.00000 0.00000 0.00000 1.91050 A31 1.90815 0.00000 0.00000 -0.00000 -0.00000 1.90815 A32 1.89248 -0.00000 0.00000 -0.00000 -0.00000 1.89248 A33 1.91398 0.00000 -0.00000 0.00000 0.00000 1.91399 A34 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A35 1.93000 0.00000 0.00000 -0.00000 0.00000 1.93000 A36 1.90150 -0.00000 -0.00000 -0.00000 -0.00000 1.90149 A37 1.89358 -0.00000 -0.00000 -0.00000 -0.00000 1.89358 A38 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A39 1.98376 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3.14123 0.00000 0.00000 -0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 -0.00000 0.00000 -0.00000 -3.14015 D120 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00162 D121 3.13450 -0.00000 -0.00000 0.00000 -0.00000 3.13450 D122 0.00166 -0.00000 -0.00000 -0.00000 -0.00000 0.00165 D123 -0.00727 -0.00000 -0.00000 0.00000 -0.00000 -0.00727 D124 -3.14011 -0.00000 -0.00000 -0.00000 -0.00000 -3.14011 Item Value Threshold Converged? Maximum Force 0.000001 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=-5.976068D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003738 7.876399 6.631052 2 9 0 -2.037025 10.798997 2.860011 3 9 0 2.342051 9.517096 -0.057512 4 8 0 1.068430 8.394031 4.422437 5 7 0 1.132538 11.116147 5.112576 6 7 0 2.111670 10.809790 5.992492 7 7 0 2.806395 12.410014 4.556731 8 7 0 -0.505575 7.375477 6.475039 9 7 0 3.789906 4.382524 12.017774 10 6 0 3.088107 11.611726 5.619952 11 6 0 1.571697 12.064878 4.262987 12 6 0 -0.112513 10.386967 5.120479 13 6 0 -0.073889 9.166391 4.164612 14 6 0 -1.363309 8.305009 4.347132 15 6 0 -1.347240 7.085128 3.417948 16 6 0 -1.492526 7.846425 5.774477 17 6 0 -2.215673 7.206339 8.006579 18 6 0 -0.890183 7.013044 7.750635 19 6 0 3.003261 4.831745 11.298656 20 6 0 0.112417 6.461177 8.677380 21 6 0 -0.129264 6.399513 10.053007 22 6 0 0.812365 5.864733 10.914039 23 6 0 2.024260 5.386434 10.408565 24 6 0 2.280131 5.453362 9.037181 25 6 0 1.330300 5.986806 8.182861 26 6 0 0.038761 9.658139 2.727463 27 6 0 1.154991 9.346387 1.957301 28 6 0 1.257113 9.832170 0.665165 29 6 0 0.283165 10.631435 0.093089 30 6 0 -0.835662 10.950813 0.852048 31 6 0 -0.934590 10.461794 2.140564 32 1 0 4.037340 11.627612 6.135837 33 1 0 0.962371 12.462224 3.463892 34 1 0 0.964556 8.014197 5.312968 35 1 0 -2.224911 8.931477 4.106381 36 1 0 -2.763544 6.975224 8.907106 37 1 0 -1.054807 6.790537 10.460657 38 1 0 0.620475 5.822297 11.979940 39 1 0 3.222210 5.085321 8.647529 40 1 0 1.524076 6.035907 7.118538 41 1 0 1.941966 8.734675 2.376196 42 1 0 0.407199 10.991384 -0.920768 43 1 0 -1.632920 11.572216 0.462454 44 1 0 -0.928023 11.056610 4.845687 45 1 0 -0.261635 10.050330 6.145852 46 1 0 -0.449615 6.493873 3.603909 47 1 0 -2.225843 6.459165 3.588461 48 1 0 -1.344626 7.399070 2.372604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867943 0.000000 3 F 8.718156 5.415858 0.000000 4 O 4.661382 4.227161 4.790964 0.000000 5 N 5.469051 3.901380 5.545241 2.808971 0.000000 6 N 5.931268 5.198482 6.190855 3.064199 1.351594 7 N 7.655986 5.378936 5.465879 4.377976 2.187430 8 N 2.552662 5.209055 7.441084 2.779949 4.304919 9 N 9.347595 12.609079 13.201237 9.010425 10.004251 10 C 7.217033 5.877480 6.097350 3.983302 2.080211 11 C 6.639706 4.073533 5.074579 3.708614 1.347127 12 C 4.116305 2.997203 5.795960 2.419439 1.442886 13 C 4.041216 2.867278 4.877099 1.402822 2.481058 14 C 2.844470 2.980838 5.882154 2.434533 3.836359 15 C 3.700559 3.818366 5.621758 2.925352 5.026945 16 C 1.737349 4.184289 7.176853 2.947266 4.245015 17 C 1.721075 6.279034 9.546833 5.004200 5.905283 18 C 2.542826 6.290222 8.813897 4.101243 5.280739 19 C 8.193930 11.498840 12.302531 7.982220 9.014482 20 C 3.987572 7.568260 9.518836 4.770159 5.951237 21 C 4.706758 8.644895 10.865051 6.092282 6.945981 22 C 6.078932 9.865766 11.664246 6.971643 7.831783 23 C 6.763897 10.137581 11.256205 6.767051 7.853170 24 C 6.291251 9.239647 9.961487 5.604607 6.984742 25 C 4.976199 7.926462 9.021659 4.472594 5.981295 26 C 5.260172 2.372344 3.616783 2.351835 3.001816 27 C 6.426496 3.621316 2.344723 2.644120 3.617777 28 C 7.587602 4.074733 1.341127 4.027523 4.630722 29 C 7.819138 3.614861 2.345941 4.936180 5.113867 30 C 6.895612 2.344832 3.602874 4.786479 4.696088 31 C 5.579438 1.358923 4.057138 3.673511 3.678866 32 H 7.993348 6.950939 6.759132 4.712347 3.121944 33 H 6.840374 3.482438 4.793494 4.180940 2.135191 34 H 4.183741 4.773007 5.744412 0.973709 3.112951 35 H 2.844948 2.253080 6.207906 3.351841 4.130094 36 H 2.459722 7.191414 10.625093 6.067067 6.835580 37 H 4.432076 8.648834 11.384404 6.598441 7.217849 38 H 6.779739 10.723943 12.708880 7.995645 8.686066 39 H 7.114683 9.685092 9.807806 5.782537 7.296128 40 H 4.911838 7.314610 8.017697 3.610723 5.475949 41 H 6.580306 4.508644 2.587506 2.250823 3.716767 42 H 8.852548 4.506166 2.581160 5.977734 6.078069 43 H 7.320506 2.551362 4.504917 5.751488 5.429493 44 H 4.196411 2.288920 6.091375 3.354743 2.078627 45 H 3.532779 3.809102 6.748722 2.735427 2.036503 46 H 4.195060 4.648370 5.508110 2.566135 5.113189 47 H 3.445437 4.404593 6.596190 3.910429 5.940466 48 H 4.595093 3.503782 4.897253 3.318825 5.240272 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344804 6.324208 0.000000 9 N 8.968291 11.003410 7.624358 0.000000 10 C 1.317314 1.359067 5.620634 9.679153 0.000000 11 C 2.204088 1.315250 5.585580 11.138928 2.084753 12 C 2.426144 3.595908 3.325417 9.942580 3.463160 13 C 3.289160 4.355558 2.954962 9.974290 4.253927 14 C 4.588748 5.855034 2.475424 10.038938 5.689424 15 C 5.697845 6.848644 3.184103 10.375517 6.709039 16 C 4.671112 6.386702 1.298711 8.881523 5.931573 17 C 5.980577 8.012543 2.301882 7.754392 7.296130 18 C 5.149511 7.279629 1.380734 6.857940 6.443173 19 C 8.042843 10.145071 6.484581 1.156607 8.844377 20 C 5.487811 7.721782 2.463365 5.385439 6.688105 21 C 6.400009 8.657556 3.727731 4.825810 7.561126 22 C 7.096717 9.339818 4.870732 3.504415 8.138444 23 C 6.994436 9.175313 5.082223 2.591311 7.925708 24 C 6.163589 8.291344 4.244910 3.508568 7.089127 25 C 5.354384 7.522318 2.866270 4.830108 6.426360 26 C 4.035303 4.310317 4.421671 11.323122 4.634814 27 C 4.397676 4.343959 5.201146 11.523707 4.720562 28 C 5.483286 4.918318 6.549584 12.845054 5.573982 29 C 6.178851 5.427166 7.207819 13.912018 6.274941 30 C 5.927126 5.396158 6.671582 13.755426 6.210127 31 C 4.923226 4.860905 5.338266 12.523485 5.441560 32 H 2.097043 2.149641 6.231676 9.335400 1.080479 33 H 3.231910 2.144166 6.090720 12.101463 3.144947 34 H 3.097251 4.825709 1.979812 8.131794 4.188785 35 H 5.088360 6.133276 3.314784 10.929828 6.140260 36 H 6.853216 8.915544 3.342690 7.703639 8.157472 37 H 6.793045 9.019076 4.065583 5.629776 7.989995 38 H 7.933995 10.162691 5.829605 3.481331 8.947409 39 H 6.407188 8.399920 4.884763 3.489234 7.195705 40 H 4.939959 6.988307 2.515556 5.645368 5.981781 41 H 4.172829 4.360056 4.963707 10.738535 4.484753 42 H 7.122596 6.145865 8.282867 14.917292 7.095993 43 H 6.721947 6.096928 7.418537 14.650055 6.992098 44 H 3.258192 3.982596 4.047714 10.873873 4.127583 45 H 2.496572 4.184043 2.706050 9.111448 3.733001 46 H 5.558115 6.819838 3.003955 9.655282 6.540055 47 H 6.597069 7.853252 3.482999 10.561960 7.675539 48 H 6.056614 6.863741 4.187426 11.335443 6.923934 11 12 13 14 15 11 C 0.000000 12 C 2.527299 0.000000 13 C 3.334495 1.550799 0.000000 14 C 4.770529 2.548941 1.561376 0.000000 15 C 5.833712 3.914754 2.551585 1.533542 0.000000 16 C 5.428573 2.964203 2.519227 1.504763 2.480708 17 C 7.208610 4.782181 4.815574 3.914736 4.671660 18 C 6.614043 4.348085 4.261784 3.671084 4.357324 19 C 10.191576 8.873467 8.896775 8.913708 9.279556 20 C 7.281334 5.302260 5.264786 4.932396 5.493773 21 C 8.277316 6.342705 6.506296 6.140912 6.780675 22 C 9.124410 7.407519 7.565789 7.335719 7.895862 23 C 9.087054 7.585182 7.594555 7.532243 7.944892 24 C 8.185777 6.738380 6.562769 6.588104 6.884495 25 C 7.236480 5.551694 5.312988 5.228997 5.574938 26 C 3.240389 2.506112 1.523123 2.533789 3.003024 27 C 3.588875 3.563014 2.532739 3.624581 3.675315 28 C 4.245972 4.693986 3.802757 4.770294 4.680460 29 C 4.593814 5.048859 4.341790 5.120548 5.127299 30 C 4.320998 4.365818 3.838950 4.415235 4.667876 31 C 3.654591 3.092136 2.552576 3.115198 3.633712 32 H 3.127005 4.448757 5.181269 6.588335 7.550814 33 H 1.080609 2.864673 3.525246 4.844722 5.852314 34 H 4.228368 2.612885 1.929933 2.536999 3.130283 35 H 4.925136 2.758454 2.164595 1.092145 2.157139 36 H 8.140438 5.745128 5.875943 4.952005 5.669996 37 H 8.551509 6.506899 6.800520 6.305870 7.054931 38 H 9.971258 8.271982 8.529037 8.267952 8.875492 39 H 8.406106 7.188039 6.900431 7.063058 7.226868 40 H 6.671201 5.059880 4.591199 4.600707 4.799968 41 H 3.845430 3.805528 2.729191 3.872214 3.824282 42 H 5.420311 6.093610 5.424309 6.172687 6.096010 43 H 4.995632 5.041195 4.682365 5.083114 5.380568 44 H 2.757670 1.090408 2.183194 2.830078 4.241091 45 H 3.311297 1.089473 2.177593 2.737741 4.172820 46 H 5.962900 4.191635 2.756431 2.160424 1.090824 47 H 6.804434 4.716023 3.505985 2.174095 1.092176 48 H 5.817925 4.242222 2.819483 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227676 1.363743 0.000000 19 C 7.734142 6.611637 5.701353 0.000000 20 C 3.594662 2.534807 1.472624 4.228843 0.000000 21 C 4.717824 3.031822 2.501267 3.717829 1.398057 22 C 5.971157 4.407068 3.771527 2.452554 2.418329 23 C 6.316179 5.201791 4.266665 1.434707 2.794140 24 C 5.532172 4.934301 3.760146 2.454301 2.417463 25 C 4.150523 3.753967 2.484055 3.720369 1.397432 26 C 3.861534 6.242024 5.752541 10.273641 6.754813 27 C 4.881605 7.248100 6.571906 10.538454 7.387209 28 C 6.132599 8.535315 7.922262 11.879580 8.767526 29 C 6.571722 8.977684 8.550293 12.907364 9.545169 30 C 5.856535 8.192242 7.943519 12.700864 9.071466 31 C 4.511848 6.830029 6.585495 11.448789 7.735058 32 H 6.708753 7.883369 6.941347 8.596966 6.968250 33 H 5.715848 7.639392 7.176468 11.125330 7.994714 34 H 2.505671 4.245236 3.222512 7.079038 3.802272 35 H 2.120441 4.264708 4.329258 9.791344 5.697326 36 H 3.491109 1.079132 2.201894 6.600762 2.930559 37 H 4.823565 2.746452 2.724120 4.583342 2.156611 38 H 6.860732 5.074141 4.646180 2.668897 3.401940 39 H 6.173075 5.871976 4.629504 2.672211 3.400688 40 H 3.766213 4.017991 2.680110 4.594712 2.145605 41 H 4.912539 7.164007 6.314244 9.796402 6.944131 42 H 7.637148 10.045076 9.628272 13.928209 10.617632 43 H 6.489901 8.735806 8.628747 13.577606 9.831273 44 H 3.389189 5.145277 4.979014 9.790034 6.073088 45 H 2.551511 3.920314 3.492207 8.027738 4.408012 46 H 2.761961 4.796882 4.202259 8.596171 5.104611 47 H 2.690895 4.480864 4.406184 9.457226 5.600407 48 H 3.434347 5.704169 5.410984 10.255227 6.538563 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780699 2.417883 1.396654 0.000000 25 C 2.407925 2.782533 2.407444 1.384415 0.000000 26 C 8.019382 9.055850 9.010494 7.906734 6.701353 27 C 8.710559 9.615740 9.373405 8.157591 7.076377 28 C 10.091421 10.998990 10.737175 9.503220 8.444403 29 C 10.829554 11.836150 11.702585 10.526020 9.386878 30 C 10.289363 11.394203 11.422280 10.340529 9.114470 31 C 8.930702 10.057767 10.142678 9.109454 7.852681 32 H 7.748409 8.151223 7.826941 7.044639 6.583089 33 H 9.020232 9.952591 9.971103 9.051088 8.020915 34 H 5.125585 6.001279 5.830370 4.707268 3.532756 35 H 6.794479 8.060656 8.386913 7.530304 6.158596 36 H 2.929840 4.248305 5.263241 5.269881 4.273297 37 H 1.084300 2.132839 3.384505 3.864729 3.394566 38 H 2.146708 1.083867 2.151699 3.398588 3.866358 39 H 3.864563 3.398808 2.151046 1.083880 2.146605 40 H 3.387750 3.865444 3.390616 2.142935 1.082932 41 H 8.287123 9.077848 8.702669 7.433041 6.453083 42 H 11.907847 12.903850 12.743003 11.547221 10.429476 43 H 10.999843 12.156907 12.270452 11.237361 9.979086 44 H 7.031555 8.173704 8.474225 7.697874 6.476085 45 H 5.349005 6.434929 6.719224 5.996038 4.816212 46 H 6.457740 7.444892 7.324604 6.168843 4.938828 47 H 6.796290 7.952871 8.107277 7.141708 5.829047 48 H 7.839950 8.942198 8.942973 7.832064 6.550481 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383716 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611103 5.565257 6.393867 7.183384 7.219601 33 H 3.042742 3.466318 3.851874 3.895565 3.512694 34 H 3.200700 3.615453 4.999269 5.878892 5.635983 35 H 2.748393 4.026715 4.977721 5.028600 4.074115 36 H 7.296502 8.323288 9.605073 10.016847 9.187274 37 H 8.319936 9.150008 10.514189 11.136837 10.472883 38 H 10.032966 10.637585 12.021170 12.827269 12.339043 39 H 8.129711 8.196904 9.492751 10.610175 10.565976 40 H 5.882879 6.142790 7.491923 8.486205 8.306236 41 H 2.144380 1.081201 2.145028 3.400279 3.866460 42 H 3.901650 3.398307 2.140400 1.082983 2.165462 43 H 3.404184 3.867988 3.379518 2.166307 1.083303 44 H 2.716113 3.950517 4.873484 4.922900 3.996108 45 H 3.453902 4.477312 5.691408 6.104951 5.400439 46 H 3.319525 3.663729 4.763755 5.475604 5.252245 47 H 4.012878 4.735691 5.661608 5.993378 5.440171 48 H 2.672654 3.195717 3.950237 4.277158 3.896924 31 32 33 34 35 31 C 0.000000 32 H 6.483937 0.000000 33 H 3.058003 4.158281 0.000000 34 H 4.434144 4.814134 4.817057 0.000000 35 H 2.805572 7.113623 4.799764 3.531282 0.000000 36 H 7.828623 8.693484 8.580104 5.281668 5.211911 37 H 9.094863 8.248110 9.229938 5.663379 6.806585 38 H 10.988926 8.917970 10.804101 7.026473 8.930631 39 H 9.408828 7.055112 9.294927 4.979419 8.067594 40 H 7.100263 6.208813 7.414142 2.736197 5.613584 41 H 3.363486 5.185998 4.004662 3.177901 4.516097 42 H 3.384171 7.961055 4.657986 6.930639 6.036840 43 H 2.129965 8.021359 4.066483 6.552394 4.538959 44 H 2.769755 5.161915 2.731062 3.613376 2.597053 45 H 4.082218 4.579204 3.808980 2.518547 3.043966 46 H 4.256874 7.273149 6.134698 2.689265 3.057134 47 H 4.448009 8.510548 6.798305 3.945972 2.525979 48 H 3.098750 7.810765 5.669981 3.788990 2.475713 36 37 38 39 40 36 H 0.000000 37 H 2.316767 0.000000 38 H 4.714142 2.460138 0.000000 39 H 6.282385 4.948541 4.291517 0.000000 40 H 4.739723 4.288340 4.949278 2.474891 0.000000 41 H 8.239556 8.838486 10.122262 7.367933 5.472457 42 H 11.080174 12.219714 13.899396 11.591298 9.509711 43 H 9.681053 11.097870 13.068735 11.517272 9.215248 44 H 6.043342 7.052896 8.982954 8.205775 6.032089 45 H 4.831185 5.465612 7.258855 6.561012 4.500053 46 H 5.806021 6.889794 8.470774 6.395657 4.056822 47 H 5.370608 6.979127 8.883921 7.560615 5.167444 48 H 6.700201 8.116089 9.932207 8.098401 5.710652 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532342 0.000000 44 H 4.441465 5.919381 4.469391 0.000000 45 H 4.560385 7.160310 6.041322 1.774007 0.000000 46 H 3.499733 6.436958 6.087570 4.752837 4.375523 47 H 4.900833 6.914265 6.022190 4.939784 4.826472 48 H 3.547611 5.178794 4.598580 4.434783 4.737030 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338050 0.0735400 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1345963687 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0934898159 Hartrees. 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-44707.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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000192 -0.000000221 -0.000000470 2 9 -0.000000202 0.000000081 -0.000000113 3 9 0.000000394 0.000000360 0.000000111 4 8 0.000000047 0.000000186 0.000000466 5 7 -0.000000515 0.000000431 -0.000000118 6 7 -0.000000566 0.000000387 0.000000948 7 7 -0.000000479 0.000001345 0.000000746 8 7 -0.000000813 -0.000000004 -0.000000211 9 7 -0.000000090 0.000000057 0.000000031 10 6 0.000000048 -0.000000650 -0.000000742 11 6 0.000000417 -0.000000390 0.000000230 12 6 0.000000007 -0.000000620 0.000000257 13 6 0.000000093 0.000000114 -0.000000012 14 6 -0.000000117 -0.000000126 -0.000000288 15 6 0.000000139 0.000000033 -0.000000270 16 6 0.000000713 -0.000000321 0.000000134 17 6 -0.000000217 -0.000000250 0.000000340 18 6 0.000000562 -0.000000347 -0.000000434 19 6 -0.000000412 0.000000255 0.000000339 20 6 -0.000000246 -0.000000022 -0.000000177 21 6 -0.000000366 -0.000000316 -0.000000155 22 6 -0.000000177 -0.000000135 -0.000000022 23 6 0.000000092 -0.000000149 -0.000000006 24 6 0.000000088 0.000000029 0.000000172 25 6 0.000000038 0.000000304 -0.000000169 26 6 0.000000086 -0.000000038 -0.000000358 27 6 0.000000182 0.000000311 -0.000000033 28 6 0.000000072 0.000000244 0.000000230 29 6 0.000000543 0.000000137 -0.000000037 30 6 -0.000000000 0.000000127 0.000000028 31 6 0.000000303 -0.000000240 -0.000000123 32 1 -0.000000435 0.000000315 0.000000374 33 1 -0.000000169 0.000000081 0.000000131 34 1 0.000000238 -0.000000066 0.000000077 35 1 0.000000203 -0.000000340 -0.000000076 36 1 -0.000000162 -0.000000266 -0.000000294 37 1 -0.000000234 -0.000000372 -0.000000142 38 1 -0.000000290 -0.000000179 -0.000000044 39 1 0.000000035 0.000000194 0.000000105 40 1 0.000000097 0.000000055 0.000000089 41 1 0.000000161 0.000000225 0.000000175 42 1 0.000000194 0.000000172 0.000000109 43 1 0.000000171 -0.000000039 -0.000000146 44 1 -0.000000114 -0.000000017 -0.000000049 45 1 -0.000000269 -0.000000072 -0.000000038 46 1 0.000000341 -0.000000041 0.000000033 47 1 0.000000385 -0.000000113 -0.000000336 48 1 0.000000418 -0.000000110 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001345 RMS 0.000000308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000650 RMS 0.000000144 Search for a local minimum. Step number 17 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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= -7.69D-11 DEPred=-5.98D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.17D-04 DXMaxT set to 1.98D-01 ITU= 0 0 0 0 0 0 -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00275 0.00294 0.00391 0.00444 0.00678 Eigenvalues --- 0.00938 0.01048 0.01136 0.01414 0.01622 Eigenvalues --- 0.01815 0.01904 0.02094 0.02118 0.02134 Eigenvalues --- 0.02175 0.02182 0.02212 0.02213 0.02215 Eigenvalues --- 0.02224 0.02237 0.02243 0.02255 0.02265 Eigenvalues --- 0.02284 0.02289 0.02302 0.02306 0.02373 Eigenvalues --- 0.02448 0.02516 0.02604 0.03558 0.04466 Eigenvalues --- 0.04815 0.05032 0.05109 0.05475 0.05574 Eigenvalues --- 0.05618 0.05858 0.06376 0.06556 0.06956 Eigenvalues --- 0.07664 0.07915 0.08257 0.09734 0.12957 Eigenvalues --- 0.15205 0.15668 0.15956 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16008 Eigenvalues --- 0.16036 0.16063 0.16137 0.17394 0.17919 Eigenvalues --- 0.19263 0.19772 0.21442 0.22037 0.22425 Eigenvalues --- 0.22940 0.23089 0.23482 0.23738 0.23822 Eigenvalues --- 0.23894 0.24123 0.24801 0.24897 0.25023 Eigenvalues --- 0.25051 0.25237 0.25378 0.25875 0.26103 Eigenvalues --- 0.26530 0.28515 0.29610 0.29907 0.30877 Eigenvalues --- 0.32780 0.33612 0.34290 0.34589 0.34681 Eigenvalues --- 0.34715 0.34983 0.35172 0.35448 0.35481 Eigenvalues --- 0.35533 0.35537 0.35586 0.35628 0.35683 Eigenvalues --- 0.35885 0.35952 0.36111 0.36125 0.37586 Eigenvalues --- 0.39433 0.40336 0.40918 0.42248 0.42834 Eigenvalues --- 0.43492 0.45392 0.46067 0.46114 0.46515 Eigenvalues --- 0.46969 0.47094 0.47316 0.47501 0.48250 Eigenvalues --- 0.48505 0.48692 0.49910 0.50692 0.52273 Eigenvalues --- 0.53258 0.53382 0.54286 0.56952 0.58106 Eigenvalues --- 0.62557 0.65172 1.30004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.20800216D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.75342427D-03 Quartic linear search produced a step of -0.18969. Iteration 1 RMS(Cart)= 0.00003919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 0.00000 0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 0.00000 -0.00000 0.00000 0.00000 2.56799 R4 2.53436 0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 0.00000 0.00000 0.00000 0.00000 2.65095 R6 1.84004 0.00000 0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 0.00000 0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 0.00000 -0.00000 0.00000 0.00000 2.54570 R9 2.72666 0.00000 0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 0.00000 -0.00000 0.00000 0.00000 2.48936 R11 2.56826 0.00000 0.00000 -0.00000 -0.00000 2.56826 R12 2.48546 -0.00000 0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 -0.00000 -0.00000 0.00000 0.00000 2.45421 R14 2.60921 -0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 -0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R18 2.93059 -0.00000 0.00000 -0.00000 -0.00000 2.93059 R19 2.06057 0.00000 -0.00000 0.00000 0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 0.00000 0.00000 2.05881 R21 2.95057 0.00000 0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 0.00000 0.00000 -0.00000 -0.00000 2.87828 R23 2.89797 -0.00000 0.00000 -0.00000 0.00000 2.89797 R24 2.84359 0.00000 -0.00000 0.00000 0.00000 2.84359 R25 2.06386 -0.00000 0.00000 -0.00000 -0.00000 2.06386 R26 2.06136 0.00000 0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 0.00000 0.00000 2.06391 R28 2.06258 0.00000 -0.00000 0.00000 0.00000 2.06258 R29 2.57710 0.00000 -0.00000 0.00000 0.00000 2.57710 R30 2.03926 -0.00000 -0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 -0.00000 -0.00000 0.00000 0.00000 2.78286 R32 2.71120 -0.00000 0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 0.00000 -0.00000 0.00000 0.00000 2.64195 R34 2.64076 0.00000 -0.00000 0.00000 0.00000 2.64076 R35 2.61441 0.00000 -0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 -0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 -0.00000 -0.00000 0.00000 0.00000 2.64086 R38 2.04821 0.00000 -0.00000 0.00000 0.00000 2.04821 R39 2.63929 0.00000 0.00000 -0.00000 -0.00000 2.63929 R40 2.61616 0.00000 -0.00000 0.00000 0.00000 2.61616 R41 2.04824 -0.00000 -0.00000 0.00000 0.00000 2.04824 R42 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 R43 2.62958 -0.00000 -0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 0.00000 0.00000 0.00000 0.00000 2.63054 R45 2.61577 -0.00000 0.00000 0.00000 0.00000 2.61577 R46 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 -0.00000 -0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 0.00000 -0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 0.00000 0.00000 2.04654 R50 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 0.00000 -0.00000 0.00000 0.00000 1.55984 A2 1.87129 0.00000 -0.00000 0.00000 0.00000 1.87129 A3 1.91139 -0.00000 -0.00000 0.00000 0.00000 1.91139 A4 2.10248 -0.00000 -0.00000 0.00000 0.00000 2.10248 A5 2.26616 0.00000 0.00000 -0.00000 -0.00000 2.26615 A6 1.78736 -0.00000 -0.00000 0.00000 0.00000 1.78736 A7 1.78767 -0.00000 -0.00000 0.00000 0.00000 1.78767 A8 1.96260 0.00000 0.00000 -0.00000 0.00000 1.96260 A9 2.00995 0.00000 0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 -0.00000 -0.00000 0.00000 0.00000 2.14957 A12 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 -0.00000 -0.00000 0.00000 0.00000 2.14303 A14 2.21180 -0.00000 -0.00000 0.00000 0.00000 2.21180 A15 1.95291 -0.00000 -0.00000 -0.00000 -0.00000 1.95291 A16 1.91093 -0.00000 0.00000 0.00000 0.00000 1.91093 A17 1.85398 0.00000 -0.00000 0.00000 0.00000 1.85398 A18 1.92479 0.00000 0.00000 -0.00000 -0.00000 1.92479 A19 1.91805 -0.00000 -0.00000 0.00000 0.00000 1.91805 A20 1.90135 -0.00000 0.00000 -0.00000 -0.00000 1.90135 A21 1.91807 -0.00000 -0.00000 -0.00000 -0.00000 1.91807 A22 1.92542 0.00000 -0.00000 -0.00000 -0.00000 1.92542 A23 1.86601 0.00000 -0.00000 0.00000 0.00000 1.86601 A24 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A25 1.90637 0.00000 0.00000 -0.00000 -0.00000 1.90637 A26 1.92782 -0.00000 0.00000 0.00000 0.00000 1.92782 A27 1.93838 -0.00000 -0.00000 -0.00000 -0.00000 1.93838 A28 1.92829 0.00000 -0.00000 0.00000 0.00000 1.92829 A29 1.88523 0.00000 -0.00000 0.00000 0.00000 1.88523 A30 1.91050 0.00000 -0.00000 0.00000 0.00000 1.91051 A31 1.90815 0.00000 0.00000 -0.00000 -0.00000 1.90815 A32 1.89248 -0.00000 0.00000 -0.00000 -0.00000 1.89248 A33 1.91399 -0.00000 -0.00000 0.00000 0.00000 1.91399 A34 1.93145 0.00000 0.00000 -0.00000 -0.00000 1.93145 A35 1.93000 0.00000 -0.00000 -0.00000 -0.00000 1.93000 A36 1.90149 0.00000 0.00000 -0.00000 0.00000 1.90149 A37 1.89358 0.00000 0.00000 0.00000 0.00000 1.89358 A38 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A39 1.98376 -0.00000 0.00000 -0.00000 -0.00000 1.98376 A40 2.13780 0.00000 0.00000 -0.00000 -0.00000 2.13780 A41 2.16148 -0.00000 -0.00000 0.00000 0.00000 2.16148 A42 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A43 2.11514 0.00000 0.00000 -0.00000 -0.00000 2.11514 A44 2.23918 0.00000 -0.00000 0.00000 0.00000 2.23918 A45 1.98988 -0.00000 0.00000 -0.00000 -0.00000 1.98988 A46 2.08302 0.00000 -0.00000 -0.00000 -0.00000 2.08302 A47 2.21023 -0.00000 0.00000 0.00000 0.00000 2.21023 A48 2.11537 -0.00000 -0.00000 0.00000 0.00000 2.11537 A49 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A50 2.07589 -0.00000 0.00000 -0.00000 -0.00000 2.07588 A51 2.10804 0.00000 -0.00000 0.00000 0.00000 2.10804 A52 2.09622 0.00000 -0.00000 0.00000 0.00000 2.09622 A53 2.07874 -0.00000 0.00000 -0.00000 -0.00000 2.07874 A54 2.09142 0.00000 -0.00000 0.00000 0.00000 2.09142 A55 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A56 2.08960 -0.00000 -0.00000 0.00000 0.00000 2.08960 A57 2.09402 -0.00000 -0.00000 0.00000 0.00000 2.09402 A58 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A59 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A60 2.09290 -0.00000 -0.00000 0.00000 0.00000 2.09290 A61 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A62 2.10055 -0.00000 -0.00000 -0.00000 -0.00000 2.10055 A63 2.10640 -0.00000 -0.00000 0.00000 0.00000 2.10640 A64 2.08099 0.00000 0.00000 0.00000 0.00000 2.08099 A65 2.09578 -0.00000 -0.00000 -0.00000 -0.00000 2.09578 A66 2.10508 0.00000 -0.00000 0.00000 0.00000 2.10508 A67 2.13234 0.00000 0.00000 -0.00000 0.00000 2.13234 A68 2.04530 -0.00000 -0.00000 -0.00000 -0.00000 2.04530 A69 2.09118 0.00000 0.00000 0.00000 0.00000 2.09118 A70 2.09001 -0.00000 -0.00000 0.00000 0.00000 2.09001 A71 2.10194 0.00000 0.00000 -0.00000 -0.00000 2.10194 A72 2.07174 0.00000 0.00000 -0.00000 -0.00000 2.07174 A73 2.07411 -0.00000 -0.00000 -0.00000 -0.00000 2.07411 A74 2.13734 0.00000 -0.00000 0.00000 0.00000 2.13734 A75 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 A76 2.09257 0.00000 -0.00000 -0.00000 -0.00000 2.09257 A77 2.12621 -0.00000 0.00000 0.00000 0.00000 2.12621 A78 2.07805 0.00000 0.00000 -0.00000 -0.00000 2.07805 A79 2.12719 -0.00000 -0.00000 0.00000 0.00000 2.12719 A80 2.07795 0.00000 0.00000 -0.00000 -0.00000 2.07795 A81 2.07980 0.00000 0.00000 -0.00000 -0.00000 2.07980 A82 2.05327 -0.00000 -0.00000 -0.00000 -0.00000 2.05327 A83 2.15009 0.00000 -0.00000 0.00000 0.00000 2.15009 A84 3.13950 0.00000 -0.00000 0.00000 0.00000 3.13950 A85 3.14453 0.00000 0.00000 -0.00000 -0.00000 3.14453 D1 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D2 3.12333 -0.00000 -0.00000 0.00000 0.00000 3.12333 D3 0.00786 0.00000 -0.00000 -0.00000 -0.00000 0.00786 D4 -3.11157 -0.00000 0.00000 -0.00000 -0.00000 -3.11157 D5 1.15828 -0.00000 -0.00000 -0.00001 -0.00001 1.15828 D6 -0.96100 -0.00000 -0.00000 -0.00001 -0.00001 -0.96101 D7 -3.05786 0.00000 -0.00000 -0.00001 -0.00001 -3.05787 D8 0.00897 -0.00000 -0.00000 -0.00000 -0.00000 0.00897 D9 3.07336 -0.00000 -0.00000 0.00000 0.00000 3.07336 D10 -0.01111 -0.00000 -0.00000 0.00000 0.00000 -0.01111 D11 3.13155 0.00000 0.00000 -0.00000 -0.00000 3.13155 D12 -3.06601 -0.00000 -0.00000 -0.00000 -0.00000 -3.06601 D13 0.07665 0.00000 0.00000 -0.00001 -0.00001 0.07664 D14 -1.59053 0.00000 -0.00000 0.00002 0.00001 -1.59052 D15 2.55319 0.00000 -0.00001 0.00002 0.00001 2.55320 D16 0.50263 0.00000 -0.00001 0.00002 0.00001 0.50265 D17 1.45624 0.00000 -0.00001 0.00002 0.00002 1.45626 D18 -0.68323 -0.00000 -0.00001 0.00003 0.00002 -0.68321 D19 -2.73378 -0.00000 -0.00001 0.00003 0.00002 -2.73376 D20 -0.00430 0.00000 0.00000 -0.00000 0.00000 -0.00429 D21 3.13073 -0.00000 -0.00000 0.00000 0.00000 3.13074 D22 -0.00207 -0.00000 -0.00000 0.00000 -0.00000 -0.00207 D23 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D24 0.00780 0.00000 0.00000 -0.00000 0.00000 0.00780 D25 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D26 -0.00636 0.00000 -0.00000 0.00000 0.00000 -0.00636 D27 -3.13030 0.00000 0.00000 -0.00000 -0.00000 -3.13030 D28 0.01278 -0.00000 0.00000 -0.00000 -0.00000 0.01278 D29 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D30 0.88829 0.00000 -0.00000 -0.00001 -0.00001 0.88829 D31 3.01118 0.00000 -0.00000 -0.00001 -0.00001 3.01117 D32 -1.15368 -0.00000 0.00000 -0.00000 -0.00000 -1.15368 D33 3.01985 0.00000 0.00000 -0.00001 -0.00001 3.01984 D34 -1.14045 -0.00000 -0.00000 -0.00001 -0.00001 -1.14046 D35 0.97788 -0.00000 0.00000 -0.00001 -0.00001 0.97788 D36 -1.16692 0.00000 0.00000 -0.00001 -0.00001 -1.16693 D37 0.95596 0.00000 0.00000 -0.00001 -0.00001 0.95595 D38 3.07429 -0.00000 0.00000 -0.00001 -0.00001 3.07429 D39 -1.01744 -0.00000 0.00000 0.00000 0.00000 -1.01744 D40 1.10608 -0.00000 -0.00000 0.00000 0.00000 1.10609 D41 -3.10977 -0.00000 0.00000 0.00000 0.00000 -3.10976 D42 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13593 D43 -1.01241 0.00000 0.00000 0.00000 0.00000 -1.01241 D44 1.05492 0.00000 0.00000 0.00001 0.00001 1.05493 D45 1.04180 0.00000 -0.00000 0.00000 0.00000 1.04180 D46 -3.11786 0.00000 -0.00000 0.00000 0.00000 -3.11786 D47 -1.05053 0.00000 -0.00000 0.00000 0.00000 -1.05052 D48 -0.03146 0.00000 -0.00000 -0.00000 -0.00000 -0.03146 D49 -3.13954 0.00000 0.00000 -0.00000 -0.00000 -3.13955 D50 2.04319 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 D51 -1.06490 -0.00000 -0.00000 -0.00000 -0.00000 -1.06490 D52 -2.12678 0.00000 0.00000 -0.00000 -0.00000 -2.12678 D53 1.04832 0.00000 0.00000 -0.00000 -0.00000 1.04832 D54 0.99088 0.00000 0.00000 -0.00000 -0.00000 0.99088 D55 3.08908 0.00000 0.00000 -0.00000 -0.00000 3.08908 D56 -1.09658 0.00000 0.00000 -0.00000 -0.00000 -1.09658 D57 -1.14299 0.00000 0.00000 -0.00000 -0.00000 -1.14300 D58 0.95520 0.00000 0.00000 -0.00000 -0.00000 0.95520 D59 3.05273 0.00000 0.00000 -0.00001 -0.00000 3.05272 D60 3.06952 0.00000 0.00000 -0.00000 0.00000 3.06952 D61 -1.11548 0.00000 0.00000 -0.00000 0.00000 -1.11547 D62 0.98205 0.00000 0.00000 -0.00000 -0.00000 0.98205 D63 2.39221 0.00000 0.00001 -0.00001 -0.00001 2.39220 D64 -0.76855 0.00000 0.00000 -0.00001 -0.00000 -0.76856 D65 -1.75107 0.00000 0.00000 -0.00001 -0.00001 -1.75108 D66 1.37135 -0.00000 0.00000 -0.00001 -0.00000 1.37135 D67 0.32930 0.00000 0.00001 -0.00002 -0.00001 0.32929 D68 -2.83146 0.00000 0.00000 -0.00001 -0.00001 -2.83147 D69 -0.01316 -0.00000 -0.00000 0.00000 0.00000 -0.01316 D70 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D71 3.10427 0.00000 -0.00000 0.00001 0.00001 3.10427 D72 -0.02530 0.00000 0.00000 0.00000 0.00000 -0.02530 D73 2.85356 0.00000 0.00000 0.00006 0.00007 2.85363 D74 -0.28900 0.00000 0.00000 0.00007 0.00007 -0.28893 D75 -0.30064 0.00000 0.00000 0.00007 0.00007 -0.30056 D76 2.83999 0.00000 0.00000 0.00007 0.00008 2.84007 D77 3.12810 0.00000 -0.00000 0.00000 0.00000 3.12811 D78 -0.03434 0.00000 0.00000 0.00001 0.00001 -0.03433 D79 -0.01253 0.00000 -0.00000 0.00000 0.00000 -0.01253 D80 3.10821 0.00000 0.00000 0.00001 0.00001 3.10822 D81 -3.13128 -0.00000 -0.00000 -0.00000 -0.00000 -3.13129 D82 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00515 D83 0.00937 -0.00000 -0.00000 -0.00000 -0.00000 0.00936 D84 -3.13738 0.00000 -0.00000 -0.00000 -0.00000 -3.13739 D85 0.00666 0.00000 0.00000 -0.00000 -0.00000 0.00666 D86 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D87 -3.11429 -0.00000 -0.00000 -0.00000 -0.00000 -3.11429 D88 0.01750 -0.00000 -0.00000 -0.00000 -0.00000 0.01750 D89 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D90 0.00251 -0.00000 -0.00000 -0.00000 -0.00000 0.00251 D91 0.00926 -0.00000 -0.00000 -0.00000 -0.00000 0.00926 D92 -3.12935 -0.00000 -0.00000 -0.00000 -0.00000 -3.12935 D93 3.13895 0.00000 -0.00000 0.00000 0.00000 3.13895 D94 -0.00106 -0.00000 -0.00000 0.00000 0.00000 -0.00106 D95 -0.00563 -0.00000 -0.00000 0.00000 0.00000 -0.00563 D96 3.13755 -0.00000 0.00000 0.00000 0.00000 3.13755 D97 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00038 D98 -3.13678 -0.00000 0.00000 0.00000 0.00000 -3.13678 D99 3.13962 0.00000 0.00000 0.00000 0.00000 3.13962 D100 0.00322 -0.00000 0.00000 0.00000 0.00000 0.00322 D101 -3.11103 0.00000 0.00000 0.00000 0.00000 -3.11103 D102 0.01924 0.00000 0.00000 0.00000 0.00000 0.01924 D103 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D104 3.12895 0.00000 -0.00000 0.00000 0.00000 3.12895 D105 -0.02425 0.00000 -0.00000 0.00000 -0.00000 -0.02425 D106 3.10847 -0.00000 -0.00000 -0.00000 -0.00000 3.10847 D107 -3.13342 0.00000 -0.00000 0.00000 0.00000 -3.13342 D108 -0.00070 0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D109 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D110 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D111 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D112 -3.12774 -0.00000 0.00000 -0.00000 -0.00000 -3.12774 D113 -3.14142 -0.00000 -0.00000 0.00000 0.00000 -3.14142 D114 -0.00177 0.00000 -0.00000 0.00000 -0.00000 -0.00177 D115 -0.00148 -0.00000 -0.00000 -0.00000 -0.00000 -0.00148 D116 3.13816 0.00000 -0.00000 -0.00000 -0.00000 3.13816 D117 -0.00055 0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D118 3.14123 0.00000 -0.00000 0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00162 -0.00000 0.00000 0.00000 0.00000 0.00162 D121 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D122 0.00165 0.00000 0.00000 0.00000 0.00000 0.00166 D123 -0.00727 -0.00000 0.00000 -0.00000 -0.00000 -0.00727 D124 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-6.558711D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003737 7.876420 6.631059 2 9 0 -2.037026 10.799001 2.860012 3 9 0 2.342041 9.517093 -0.057520 4 8 0 1.068425 8.394021 4.422429 5 7 0 1.132553 11.116129 5.112572 6 7 0 2.111685 10.809755 5.992478 7 7 0 2.806414 12.409993 4.556734 8 7 0 -0.505580 7.375477 6.475041 9 7 0 3.789916 4.382550 12.017777 10 6 0 3.088127 11.611687 5.619941 11 6 0 1.571713 12.064870 4.262993 12 6 0 -0.112506 10.386962 5.120475 13 6 0 -0.073893 9.166387 4.164607 14 6 0 -1.363313 8.305010 4.347133 15 6 0 -1.347250 7.085127 3.417951 16 6 0 -1.492530 7.846430 5.774480 17 6 0 -2.215676 7.206359 8.006586 18 6 0 -0.890188 7.013050 7.750639 19 6 0 3.003268 4.831764 11.298659 20 6 0 0.112413 6.461181 8.677383 21 6 0 -0.129297 6.399449 10.053003 22 6 0 0.812336 5.864674 10.914034 23 6 0 2.024263 5.386446 10.408568 24 6 0 2.280160 5.453441 9.037193 25 6 0 1.330326 5.986879 8.182873 26 6 0 0.038756 9.658136 2.727459 27 6 0 1.154984 9.346382 1.957294 28 6 0 1.257105 9.832167 0.665159 29 6 0 0.283160 10.631436 0.093086 30 6 0 -0.835665 10.950816 0.852047 31 6 0 -0.934594 10.461795 2.140562 32 1 0 4.037364 11.627558 6.135820 33 1 0 0.962385 12.462230 3.463906 34 1 0 0.964554 8.014193 5.312963 35 1 0 -2.224916 8.931477 4.106381 36 1 0 -2.763548 6.975259 8.907116 37 1 0 -1.054866 6.790413 10.460650 38 1 0 0.620423 5.822185 11.979929 39 1 0 3.222263 5.085455 8.647547 40 1 0 1.524124 6.036031 7.118557 41 1 0 1.941958 8.734667 2.376186 42 1 0 0.407193 10.991387 -0.920770 43 1 0 -1.632923 11.572223 0.462456 44 1 0 -0.928010 11.056614 4.845682 45 1 0 -0.261633 10.050327 6.145848 46 1 0 -0.449626 6.493870 3.603909 47 1 0 -2.225854 6.459166 3.588468 48 1 0 -1.344639 7.399067 2.372607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867937 0.000000 3 F 8.718156 5.415857 0.000000 4 O 4.661380 4.227162 4.790964 0.000000 5 N 5.469041 3.901388 5.545235 2.808964 0.000000 6 N 5.931254 5.198486 6.190841 3.064182 1.351592 7 N 7.655975 5.378947 5.465881 4.377976 2.187430 8 N 2.552660 5.209058 7.441090 2.779953 4.304913 9 N 9.347598 12.609075 13.201237 9.010423 10.004226 10 C 7.217021 5.877488 6.097338 3.983291 2.080210 11 C 6.639698 4.073546 5.074585 3.708618 1.347128 12 C 4.116297 2.997206 5.795956 2.419438 1.442885 13 C 4.041211 2.867279 4.877099 1.402822 2.481057 14 C 2.844468 2.980840 5.882156 2.434531 3.836357 15 C 3.700562 3.818369 5.621764 2.925349 5.026942 16 C 1.737347 4.184289 7.176857 2.947267 4.245010 17 C 1.721074 6.279030 9.546836 5.004202 5.905273 18 C 2.542825 6.290223 8.813903 4.101247 5.280732 19 C 8.193932 11.498837 12.302533 7.982220 9.014460 20 C 3.987573 7.568261 9.518843 4.770164 5.951227 21 C 4.706756 8.644919 10.865077 6.092308 6.946020 22 C 6.078931 9.865785 11.664268 6.971665 7.831812 23 C 6.763899 10.137580 11.256209 6.767052 7.853152 24 C 6.291254 9.239626 9.961471 5.604584 6.984676 25 C 4.976203 7.926438 9.021643 4.472568 5.981226 26 C 5.260169 2.372344 3.616783 2.351835 3.001816 27 C 6.426494 3.621316 2.344723 2.644121 3.617774 28 C 7.587601 4.074733 1.341127 4.027524 4.630719 29 C 7.819137 3.614861 2.345941 4.936181 5.113867 30 C 6.895609 2.344832 3.602873 4.786480 4.696092 31 C 5.579434 1.358923 4.057137 3.673512 3.678871 32 H 7.993334 6.950945 6.759116 4.712332 3.121942 33 H 6.840368 3.482454 4.793509 4.180949 2.135192 34 H 4.183742 4.773009 5.744412 0.973709 3.112939 35 H 2.844944 2.253084 6.207908 3.351841 4.130100 36 H 2.459719 7.191406 10.625096 6.067068 6.835567 37 H 4.432074 8.648880 11.384448 6.598487 7.217933 38 H 6.779736 10.723974 12.708914 7.995677 8.686122 39 H 7.114688 9.685055 9.807772 5.782495 7.296024 40 H 4.911844 7.314566 8.017659 3.610663 5.475829 41 H 6.580307 4.508645 2.587505 2.250825 3.716761 42 H 8.852547 4.506166 2.581159 5.977735 6.078069 43 H 7.320502 2.551361 4.504917 5.751489 5.429498 44 H 4.196409 2.288922 6.091366 3.354741 2.078627 45 H 3.532766 3.809101 6.748721 2.735430 2.036504 46 H 4.195065 4.648374 5.508117 2.566131 5.113183 47 H 3.445443 4.404597 6.596197 3.910426 5.940463 48 H 4.595094 3.503786 4.897261 3.318823 5.240271 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344791 6.324204 0.000000 9 N 8.968258 11.003376 7.624357 0.000000 10 C 1.317315 1.359067 5.620623 9.679114 0.000000 11 C 2.204087 1.315250 5.585580 11.138902 2.084753 12 C 2.426143 3.595908 3.325417 9.942567 3.463159 13 C 3.289152 4.355561 2.954965 9.974287 4.253923 14 C 4.588739 5.855036 2.475425 10.038937 5.689418 15 C 5.697831 6.848646 3.184103 10.375520 6.709030 16 C 4.671100 6.386699 1.298712 8.881523 5.931565 17 C 5.980564 8.012532 2.301882 7.754398 7.296117 18 C 5.149499 7.279621 1.380734 6.857942 6.443162 19 C 8.042814 10.145041 6.484580 1.156607 8.844343 20 C 5.487795 7.721771 2.463364 5.385440 6.688090 21 C 6.400052 8.657598 3.727739 4.825810 7.561170 22 C 7.096749 9.339850 4.870738 3.504415 8.138477 23 C 6.994410 9.175289 5.082223 2.591311 7.925679 24 C 6.163503 8.291265 4.244902 3.508568 7.089035 25 C 5.354295 7.522240 2.866260 4.830108 6.426270 26 C 4.035295 4.310324 4.421674 11.323119 4.634812 27 C 4.397663 4.343963 5.201151 11.523707 4.720554 28 C 5.483276 4.918323 6.549589 12.845054 5.573975 29 C 6.178845 5.427175 7.207824 13.912016 6.274939 30 C 5.927124 5.396170 6.671586 13.755423 6.210130 31 C 4.923225 4.860916 5.338269 12.523482 5.441564 32 H 2.097043 2.149640 6.231662 9.335352 1.080478 33 H 3.231910 2.144166 6.090723 12.101441 3.144947 34 H 3.097227 4.825701 1.979817 8.131791 4.188766 35 H 5.088359 6.133285 3.314785 10.929827 6.140263 36 H 6.853202 8.915528 3.342691 7.703651 8.157456 37 H 6.793137 9.019167 4.065599 5.629774 7.990090 38 H 7.934059 10.162755 5.829613 3.481332 8.947477 39 H 6.407057 8.399793 4.884751 3.489235 7.195561 40 H 4.939809 6.988175 2.515537 5.645367 5.981630 41 H 4.172812 4.360057 4.963713 10.738536 4.484741 42 H 7.122589 6.145873 8.282873 14.917290 7.095991 43 H 6.721948 6.096941 7.418541 14.650052 6.992104 44 H 3.258193 3.982593 4.047719 10.873863 4.127583 45 H 2.496576 4.184043 2.706049 9.111438 3.733004 46 H 5.558097 6.819838 3.003957 9.655287 6.540041 47 H 6.597055 7.853254 3.482998 10.561964 7.675530 48 H 6.056603 6.863748 4.187427 11.335447 6.923927 11 12 13 14 15 11 C 0.000000 12 C 2.527299 0.000000 13 C 3.334501 1.550799 0.000000 14 C 4.770535 2.548942 1.561375 0.000000 15 C 5.833719 3.914754 2.551583 1.533542 0.000000 16 C 5.428573 2.964202 2.519227 1.504763 2.480709 17 C 7.208601 4.782175 4.815573 3.914736 4.671663 18 C 6.614039 4.348084 4.261786 3.671085 4.357326 19 C 10.191554 8.873457 8.896773 8.913708 9.279559 20 C 7.281327 5.302258 5.264788 4.932397 5.493774 21 C 8.277357 6.342743 6.506322 6.140922 6.780670 22 C 9.124441 7.407547 7.565809 7.335726 7.895859 23 C 9.087037 7.585175 7.594555 7.532243 7.944895 24 C 8.185712 6.738336 6.562746 6.588096 6.884504 25 C 7.236414 5.551646 5.312961 5.228989 5.574948 26 C 3.240400 2.506112 1.523123 2.533790 3.003026 27 C 3.588883 3.563011 2.532739 3.624583 3.675319 28 C 4.245980 4.693983 3.802757 4.770297 4.680466 29 C 4.593825 5.048857 4.341790 5.120552 5.127307 30 C 4.321011 4.365818 3.838950 4.415238 4.667883 31 C 3.654605 3.092137 2.552576 3.115201 3.633716 32 H 3.127005 4.448756 5.181262 6.588327 7.550799 33 H 1.080609 2.864672 3.525257 4.844734 5.852330 34 H 4.228364 2.612881 1.929934 2.537001 3.130284 35 H 4.925147 2.758460 2.164596 1.092145 2.157137 36 H 8.140424 5.745119 5.875941 4.952004 5.670001 37 H 8.551594 6.506972 6.800567 6.305890 7.054925 38 H 9.971317 8.272030 8.529069 8.267963 8.875485 39 H 8.406001 7.187969 6.900391 7.063045 7.226882 40 H 6.671087 5.059792 4.591144 4.600691 4.799988 41 H 3.845436 3.805526 2.729192 3.872216 3.824284 42 H 5.420320 6.093608 5.424309 6.172691 6.096018 43 H 4.995645 5.041195 4.682365 5.083117 5.380574 44 H 2.757665 1.090408 2.183193 2.830082 4.241094 45 H 3.311296 1.089473 2.177593 2.737738 4.172817 46 H 5.962906 4.191634 2.756430 2.160425 1.090823 47 H 6.804440 4.716022 3.505983 2.174095 1.092176 48 H 5.817936 4.242222 2.819483 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363743 0.000000 19 C 7.734142 6.611642 5.701355 0.000000 20 C 3.594663 2.534809 1.472624 4.228845 0.000000 21 C 4.717830 3.031816 2.501268 3.717829 1.398058 22 C 5.971162 4.407065 3.771528 2.452554 2.418330 23 C 6.316180 5.201796 4.266667 1.434707 2.794142 24 C 5.532168 4.934310 3.760147 2.454301 2.417464 25 C 4.150518 3.753976 2.484056 3.720369 1.397432 26 C 3.861535 6.242024 5.752544 10.273640 6.754817 27 C 4.881607 7.248101 6.571911 10.538455 7.387214 28 C 6.132602 8.535317 7.922267 11.879581 8.767531 29 C 6.571725 8.977684 8.550297 12.907365 9.545174 30 C 5.856537 8.192241 7.943522 12.700863 9.071470 31 C 4.511849 6.830027 6.585498 11.448788 7.735061 32 H 6.708742 7.883354 6.941332 8.596923 6.968230 33 H 5.715852 7.639384 7.176466 11.125312 7.994710 34 H 2.505674 4.245240 3.222517 7.079037 3.802277 35 H 2.120441 4.264706 4.329258 9.791344 5.697326 36 H 3.491108 1.079132 2.201896 6.600773 2.930564 37 H 4.823579 2.746438 2.724123 4.583341 2.156612 38 H 6.860739 5.074135 4.646181 2.668898 3.401941 39 H 6.173068 5.871988 4.629505 2.672212 3.400688 40 H 3.766203 4.018005 2.680111 4.594712 2.145605 41 H 4.912542 7.164011 6.314250 9.796405 6.944138 42 H 7.637151 10.045077 9.628276 13.928209 10.617637 43 H 6.489903 8.735803 8.628750 13.577604 9.831275 44 H 3.389193 5.145276 4.979018 9.790026 6.073089 45 H 2.551506 3.920304 3.492204 8.027730 4.408010 46 H 2.761964 4.796888 4.202263 8.596176 5.104615 47 H 2.690895 4.480867 4.406184 9.457230 5.600407 48 H 3.434348 5.704171 5.410986 10.255231 6.538566 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780699 2.417882 1.396654 0.000000 25 C 2.407924 2.782533 2.407444 1.384415 0.000000 26 C 8.019407 9.055871 9.010495 7.906712 6.701330 27 C 8.710585 9.615762 9.373408 8.157572 7.076357 28 C 10.091446 10.999012 10.737178 9.503202 8.444384 29 C 10.829580 11.836172 11.702587 10.526001 9.386859 30 C 10.289388 11.394224 11.422281 10.340509 9.114450 31 C 8.930727 10.057788 10.142678 9.109433 7.852659 32 H 7.748452 8.151255 7.826905 7.044534 6.582988 33 H 9.020271 9.952621 9.971090 9.051033 8.020860 34 H 5.125611 6.001299 5.830371 4.707245 3.532728 35 H 6.794491 8.060665 8.386914 7.530296 6.158586 36 H 2.929828 4.248301 5.263251 5.269900 4.273316 37 H 1.084300 2.132836 3.384504 3.864728 3.394566 38 H 2.146708 1.083867 2.151700 3.398588 3.866358 39 H 3.864562 3.398808 2.151046 1.083880 2.146605 40 H 3.387750 3.865443 3.390616 2.142934 1.082932 41 H 8.287151 9.077872 8.702673 7.433024 6.453064 42 H 11.907872 12.903872 12.743006 11.547203 10.429458 43 H 10.999867 12.156927 12.270452 11.237341 9.979065 44 H 7.031595 8.173735 8.474221 7.697835 6.476043 45 H 5.349046 6.434959 6.719219 5.995995 4.816162 46 H 6.457735 7.444888 7.324609 6.168857 4.938844 47 H 6.796274 7.952857 8.107280 7.141727 5.829068 48 H 7.839948 8.942197 8.942976 7.832072 6.550489 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819037 2.426255 1.383715 0.000000 30 C 2.439837 2.785402 2.380334 1.389171 0.000000 31 C 1.392022 2.375724 2.716025 2.388276 1.381738 32 H 5.611098 5.565245 6.393857 7.183380 7.219602 33 H 3.042760 3.466336 3.851893 3.895585 3.512715 34 H 3.200701 3.615454 4.999270 5.878893 5.635984 35 H 2.748395 4.026717 4.977724 5.028603 4.074118 36 H 7.296499 8.323289 9.605074 10.016845 9.187270 37 H 8.319982 9.150053 10.514235 11.136883 10.472930 38 H 10.032999 10.637618 12.021204 12.827302 12.339076 39 H 8.129672 8.196866 9.492715 10.610138 10.565939 40 H 5.882831 6.142745 7.491882 8.486164 8.306194 41 H 2.144380 1.081201 2.145028 3.400278 3.866460 42 H 3.901651 3.398307 2.140400 1.082983 2.165462 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716108 3.950510 4.873476 4.922893 3.996103 45 H 3.453901 4.477312 5.691407 6.104950 5.400437 46 H 3.319528 3.663733 4.763761 5.475611 5.252251 47 H 4.012880 4.735695 5.661615 5.993387 5.440178 48 H 2.672657 3.195722 3.950244 4.277167 3.896932 31 32 33 34 35 31 C 0.000000 32 H 6.483938 0.000000 33 H 3.058024 4.158281 0.000000 34 H 4.434146 4.814111 4.817059 0.000000 35 H 2.805575 7.113623 4.799779 3.531285 0.000000 36 H 7.828618 8.693467 8.580091 5.281672 5.211906 37 H 9.094909 8.248207 9.230018 5.663424 6.806608 38 H 10.988958 8.918041 10.804156 7.026504 8.930644 39 H 9.408790 7.054947 9.294837 4.979378 8.067579 40 H 7.100219 6.208649 7.414045 2.736131 5.613565 41 H 3.363486 5.185981 4.004676 3.177902 4.516099 42 H 3.384171 7.961050 4.658004 6.930640 6.036844 43 H 2.129965 8.021364 4.066502 6.552395 4.538963 44 H 2.769752 5.161915 2.731053 3.613374 2.597063 45 H 4.082217 4.579207 3.808977 2.518547 3.043966 46 H 4.256878 7.273130 6.134713 2.689267 3.057133 47 H 4.448013 8.510534 6.798320 3.945972 2.525976 48 H 3.098755 7.810754 5.670001 3.788991 2.475710 36 37 38 39 40 36 H 0.000000 37 H 2.316728 0.000000 38 H 4.714129 2.460135 0.000000 39 H 6.282409 4.948541 4.291517 0.000000 40 H 4.739749 4.288341 4.949277 2.474890 0.000000 41 H 8.239560 8.838531 10.122297 7.367896 5.472413 42 H 11.080173 12.219760 13.899430 11.591261 9.509672 43 H 9.681047 11.097916 13.068767 11.517234 9.215207 44 H 6.043336 7.052973 8.983004 8.205710 6.032012 45 H 4.831172 5.465691 7.258906 6.560944 4.499963 46 H 5.806029 6.889786 8.470766 6.395677 4.056853 47 H 5.370613 6.979100 8.883899 7.560644 5.167486 48 H 6.700204 8.116088 9.932204 8.098412 5.710667 41 42 43 44 45 41 H 0.000000 42 H 4.279978 0.000000 43 H 4.949127 2.532343 0.000000 44 H 4.441459 5.919374 4.469387 0.000000 45 H 4.560387 7.160308 6.041319 1.774007 0.000000 46 H 3.499736 6.436966 6.087576 4.752839 4.375521 47 H 4.900836 6.914275 6.022197 4.939788 4.826468 48 H 3.547614 5.178804 4.598588 4.434786 4.737028 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338054 0.0735401 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1353114759 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0942049183 Hartrees. 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-44707.chk" B after Tr= -0.000044 -0.000009 0.000018 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001079 -0.000000083 -0.000000517 2 9 0.000000063 -0.000000123 -0.000000166 3 9 0.000000522 0.000000311 0.000000025 4 8 -0.000000153 0.000000202 0.000000189 5 7 -0.000001350 0.000001854 -0.000001369 6 7 0.000000879 0.000000188 0.000001432 7 7 -0.000000636 0.000001355 0.000000239 8 7 -0.000001146 -0.000000020 -0.000000172 9 7 -0.000000053 -0.000000031 0.000000110 10 6 -0.000000168 -0.000001038 0.000000197 11 6 0.000000177 -0.000001003 0.000000468 12 6 -0.000000429 -0.000000670 0.000000198 13 6 0.000000722 -0.000000031 0.000000382 14 6 -0.000000457 -0.000000498 -0.000000516 15 6 -0.000000037 -0.000000055 -0.000000451 16 6 0.000001559 -0.000000301 0.000000120 17 6 0.000000058 -0.000000485 0.000000243 18 6 0.000000766 -0.000000116 -0.000000368 19 6 -0.000000426 0.000000338 0.000000241 20 6 -0.000000236 -0.000000047 -0.000000307 21 6 -0.000000274 -0.000000267 -0.000000072 22 6 -0.000000047 -0.000000177 -0.000000024 23 6 -0.000000065 -0.000000049 -0.000000107 24 6 -0.000000045 0.000000049 0.000000074 25 6 0.000000090 0.000000161 0.000000040 26 6 -0.000000072 0.000000098 -0.000000692 27 6 0.000000233 0.000000228 -0.000000115 28 6 0.000000040 0.000000225 0.000000388 29 6 0.000000543 0.000000167 -0.000000108 30 6 -0.000000061 0.000000017 0.000000172 31 6 0.000000102 -0.000000086 0.000000260 32 1 -0.000000303 0.000000384 0.000000419 33 1 -0.000000228 0.000000098 0.000000240 34 1 0.000000100 -0.000000018 -0.000000003 35 1 0.000000343 0.000000016 -0.000000021 36 1 -0.000000141 -0.000000327 -0.000000283 37 1 -0.000000217 -0.000000287 -0.000000152 38 1 -0.000000267 -0.000000148 -0.000000041 39 1 -0.000000036 0.000000155 0.000000127 40 1 0.000000068 0.000000003 0.000000104 41 1 0.000000178 0.000000233 0.000000267 42 1 0.000000167 0.000000175 0.000000076 43 1 0.000000215 -0.000000042 -0.000000158 44 1 -0.000000024 0.000000029 0.000000009 45 1 -0.000000183 -0.000000073 -0.000000036 46 1 0.000000427 -0.000000049 0.000000091 47 1 0.000000406 -0.000000134 -0.000000333 48 1 0.000000476 -0.000000131 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001854 RMS 0.000000442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001460 RMS 0.000000181 Search for a local minimum. Step number 18 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 DE= 4.09D-12 DEPred=-6.56D-11 R=-6.24D-02 Trust test=-6.24D-02 RLast= 1.55D-04 DXMaxT set to 9.88D-02 ITU= -1 0 0 0 0 0 0 -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00230 0.00280 0.00358 0.00536 0.00697 Eigenvalues --- 0.00930 0.01053 0.01136 0.01415 0.01621 Eigenvalues --- 0.01816 0.01901 0.02094 0.02115 0.02133 Eigenvalues --- 0.02176 0.02186 0.02208 0.02213 0.02222 Eigenvalues --- 0.02225 0.02237 0.02247 0.02254 0.02265 Eigenvalues --- 0.02285 0.02290 0.02298 0.02303 0.02376 Eigenvalues --- 0.02432 0.02514 0.02604 0.03552 0.04481 Eigenvalues --- 0.04808 0.05090 0.05144 0.05506 0.05570 Eigenvalues --- 0.05629 0.05985 0.06386 0.06579 0.07288 Eigenvalues --- 0.07651 0.07919 0.08325 0.09745 0.13007 Eigenvalues --- 0.15152 0.15723 0.15968 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16007 0.16009 Eigenvalues --- 0.16058 0.16101 0.16177 0.17467 0.17896 Eigenvalues --- 0.19245 0.19817 0.21325 0.22031 0.22435 Eigenvalues --- 0.22930 0.23064 0.23527 0.23703 0.23842 Eigenvalues --- 0.23944 0.24173 0.24785 0.24902 0.25016 Eigenvalues --- 0.25071 0.25254 0.25516 0.25762 0.25946 Eigenvalues --- 0.26639 0.28558 0.29630 0.30603 0.31047 Eigenvalues --- 0.32903 0.34117 0.34289 0.34651 0.34681 Eigenvalues --- 0.34738 0.35025 0.35169 0.35428 0.35478 Eigenvalues --- 0.35535 0.35541 0.35585 0.35622 0.35706 Eigenvalues --- 0.35885 0.35961 0.36051 0.36114 0.37582 Eigenvalues --- 0.39440 0.40315 0.41101 0.42260 0.42816 Eigenvalues --- 0.43466 0.45439 0.46078 0.46121 0.46567 Eigenvalues --- 0.47013 0.47110 0.47323 0.47529 0.48249 Eigenvalues --- 0.48492 0.48726 0.50482 0.51564 0.52884 Eigenvalues --- 0.53282 0.53409 0.55278 0.57010 0.59913 Eigenvalues --- 0.62591 0.65673 1.30021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.30772672D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29674255D-03 Quartic linear search produced a step of -0.67853. Iteration 1 RMS(Cart)= 0.00002339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 0.00000 0.00000 3.28311 R2 3.25236 0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 -0.00000 -0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 0.00000 0.00000 0.00000 2.53436 R5 2.65095 -0.00000 -0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 -0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55414 0.00000 0.00000 0.00000 0.00000 2.55414 R8 2.54570 -0.00000 -0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 0.00000 0.00000 0.00000 0.00000 2.72666 R10 2.48936 -0.00000 -0.00000 -0.00000 -0.00000 2.48936 R11 2.56826 0.00000 0.00000 0.00000 0.00000 2.56826 R12 2.48546 0.00000 0.00000 0.00000 0.00000 2.48546 R13 2.45421 -0.00000 -0.00000 -0.00000 -0.00000 2.45421 R14 2.60921 -0.00000 -0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 0.00000 0.00000 -0.00000 0.00000 2.18567 R16 2.04181 0.00000 0.00000 -0.00000 0.00000 2.04181 R17 2.04206 -0.00000 0.00000 -0.00000 0.00000 2.04206 R18 2.93059 0.00000 0.00000 -0.00000 0.00000 2.93059 R19 2.06057 -0.00000 -0.00000 0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 -0.00000 -0.00000 2.05881 R21 2.95057 0.00000 0.00000 0.00000 0.00000 2.95057 R22 2.87828 0.00000 0.00000 0.00000 0.00000 2.87829 R23 2.89797 0.00000 -0.00000 0.00000 0.00000 2.89797 R24 2.84359 0.00000 -0.00000 0.00000 0.00000 2.84359 R25 2.06386 -0.00000 0.00000 -0.00000 -0.00000 2.06386 R26 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 0.00000 -0.00000 2.06258 R29 2.57710 0.00000 -0.00000 0.00000 -0.00000 2.57710 R30 2.03926 -0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78286 -0.00000 -0.00000 -0.00000 -0.00000 2.78286 R32 2.71120 -0.00000 0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 0.00000 -0.00000 0.00000 -0.00000 2.64195 R34 2.64076 -0.00000 -0.00000 0.00000 0.00000 2.64076 R35 2.61441 0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 -0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 -0.00000 -0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 0.00000 -0.00000 0.00000 0.00000 2.04821 R39 2.63929 -0.00000 0.00000 0.00000 0.00000 2.63929 R40 2.61616 -0.00000 -0.00000 0.00000 -0.00000 2.61616 R41 2.04824 -0.00000 -0.00000 -0.00000 -0.00000 2.04824 R42 2.04645 -0.00000 0.00000 -0.00000 0.00000 2.04645 R43 2.62958 -0.00000 0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 -0.00000 -0.00000 0.00000 -0.00000 2.63054 R45 2.61577 -0.00000 -0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R47 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 0.00000 0.00000 0.00000 0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 0.00000 0.00000 2.61111 R51 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55984 -0.00000 -0.00000 -0.00000 -0.00000 1.55983 A2 1.87129 0.00000 -0.00000 -0.00000 -0.00000 1.87129 A3 1.91139 -0.00000 -0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 -0.00000 -0.00000 -0.00000 -0.00000 2.10248 A5 2.26615 0.00000 0.00000 0.00000 0.00000 2.26616 A6 1.78736 -0.00000 -0.00000 -0.00000 -0.00000 1.78736 A7 1.78767 -0.00000 -0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 0.00000 -0.00000 0.00000 0.00000 1.96260 A9 2.00995 0.00000 0.00000 0.00000 0.00000 2.00995 A10 2.12365 0.00000 0.00000 -0.00000 0.00000 2.12365 A11 2.14957 -0.00000 -0.00000 -0.00000 -0.00000 2.14956 A12 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A13 2.14303 -0.00000 -0.00000 -0.00000 -0.00000 2.14303 A14 2.21180 -0.00000 -0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 0.00000 0.00000 -0.00000 0.00000 1.95291 A16 1.91093 -0.00000 -0.00000 0.00000 0.00000 1.91093 A17 1.85398 -0.00000 -0.00000 -0.00000 -0.00000 1.85398 A18 1.92479 0.00000 0.00000 0.00000 0.00000 1.92479 A19 1.91805 -0.00000 -0.00000 -0.00000 -0.00000 1.91805 A20 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A21 1.91807 -0.00000 0.00000 -0.00000 -0.00000 1.91807 A22 1.92542 0.00000 0.00000 0.00000 0.00000 1.92542 A23 1.86601 0.00000 -0.00000 0.00000 0.00000 1.86601 A24 1.91940 -0.00000 -0.00000 0.00000 -0.00000 1.91940 A25 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A26 1.92782 -0.00000 -0.00000 -0.00000 -0.00000 1.92782 A27 1.93838 0.00000 0.00000 -0.00000 0.00000 1.93838 A28 1.92829 -0.00000 -0.00000 0.00000 0.00000 1.92829 A29 1.88523 -0.00000 -0.00000 -0.00000 -0.00000 1.88523 A30 1.91051 0.00000 -0.00000 -0.00000 -0.00000 1.91050 A31 1.90815 0.00000 0.00000 0.00000 0.00000 1.90815 A32 1.89248 0.00000 0.00000 -0.00000 0.00000 1.89248 A33 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A34 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A35 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A36 1.90149 0.00000 -0.00000 -0.00000 -0.00000 1.90149 A37 1.89358 0.00000 -0.00000 -0.00000 -0.00000 1.89358 A38 1.89263 -0.00000 0.00000 0.00000 0.00000 1.89263 A39 1.98376 0.00000 0.00000 -0.00000 -0.00000 1.98376 A40 2.13780 0.00000 0.00000 -0.00000 -0.00000 2.13780 A41 2.16148 -0.00000 -0.00000 0.00000 0.00000 2.16148 A42 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A43 2.11514 0.00000 0.00000 0.00000 0.00000 2.11514 A44 2.23918 0.00000 -0.00000 0.00000 -0.00000 2.23918 A45 1.98988 -0.00000 0.00000 -0.00000 0.00000 1.98988 A46 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A47 2.21023 0.00000 -0.00000 -0.00000 -0.00000 2.21023 A48 2.11537 0.00000 -0.00000 -0.00000 -0.00000 2.11537 A49 2.09193 -0.00000 -0.00000 0.00000 -0.00000 2.09193 A50 2.07588 -0.00000 0.00000 -0.00000 0.00000 2.07588 A51 2.10804 -0.00000 -0.00000 -0.00000 -0.00000 2.10804 A52 2.09622 0.00000 -0.00000 0.00000 -0.00000 2.09622 A53 2.07874 -0.00000 0.00000 -0.00000 0.00000 2.07874 A54 2.09142 -0.00000 -0.00000 0.00000 -0.00000 2.09142 A55 2.10213 0.00000 0.00000 -0.00000 0.00000 2.10213 A56 2.08960 -0.00000 -0.00000 -0.00000 -0.00000 2.08959 A57 2.09402 -0.00000 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2.06441 A76 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A77 2.12621 -0.00000 -0.00000 -0.00000 -0.00000 2.12621 A78 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A79 2.12719 -0.00000 -0.00000 -0.00000 -0.00000 2.12719 A80 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A81 2.07980 0.00000 0.00000 0.00000 0.00000 2.07980 A82 2.05327 0.00000 0.00000 -0.00000 -0.00000 2.05327 A83 2.15009 -0.00000 -0.00000 -0.00000 -0.00000 2.15009 A84 3.13950 0.00000 -0.00000 0.00000 0.00000 3.13950 A85 3.14453 0.00000 0.00000 0.00000 0.00000 3.14453 D1 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D2 3.12333 0.00000 -0.00000 -0.00001 -0.00001 3.12333 D3 0.00786 -0.00000 0.00000 0.00000 0.00000 0.00786 D4 -3.11157 -0.00000 0.00000 -0.00000 0.00000 -3.11157 D5 1.15828 -0.00000 0.00000 -0.00000 0.00000 1.15828 D6 -0.96101 -0.00000 0.00000 0.00000 0.00000 -0.96101 D7 -3.05787 0.00000 0.00000 0.00000 0.00001 -3.05787 D8 0.00897 -0.00000 0.00000 -0.00000 0.00000 0.00897 D9 3.07336 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.650427D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003748 7.876377 6.631044 2 9 0 -2.037024 10.799010 2.860019 3 9 0 2.342036 9.517093 -0.057522 4 8 0 1.068426 8.394026 4.422433 5 7 0 1.132549 11.116135 5.112580 6 7 0 2.111673 10.809774 5.992503 7 7 0 2.806425 12.409975 4.556729 8 7 0 -0.505579 7.375485 6.475041 9 7 0 3.789919 4.382564 12.017779 10 6 0 3.088123 11.611691 5.619956 11 6 0 1.571725 12.064850 4.262982 12 6 0 -0.112508 10.386963 5.120482 13 6 0 -0.073892 9.166391 4.164611 14 6 0 -1.363314 8.305013 4.347131 15 6 0 -1.347252 7.085135 3.417944 16 6 0 -1.492531 7.846425 5.774476 17 6 0 -2.215682 7.206318 8.006571 18 6 0 -0.890188 7.013039 7.750633 19 6 0 3.003269 4.831777 11.298663 20 6 0 0.112415 6.461180 8.677379 21 6 0 -0.129282 6.399484 10.053003 22 6 0 0.812351 5.864714 10.914036 23 6 0 2.024265 5.386455 10.408569 24 6 0 2.280150 5.453415 9.037190 25 6 0 1.330316 5.986849 8.182867 26 6 0 0.038756 9.658141 2.727462 27 6 0 1.154982 9.346385 1.957295 28 6 0 1.257102 9.832170 0.665160 29 6 0 0.283157 10.631442 0.093089 30 6 0 -0.835666 10.950823 0.852053 31 6 0 -0.934593 10.461802 2.140568 32 1 0 4.037355 11.627570 6.135845 33 1 0 0.962408 12.462197 3.463880 34 1 0 0.964552 8.014193 5.312965 35 1 0 -2.224914 8.931485 4.106384 36 1 0 -2.763555 6.975195 8.907095 37 1 0 -1.054840 6.790476 10.460649 38 1 0 0.620449 5.822254 11.979935 39 1 0 3.222243 5.085406 8.647543 40 1 0 1.524104 6.035974 7.118548 41 1 0 1.941955 8.734668 2.376187 42 1 0 0.407188 10.991392 -0.920767 43 1 0 -1.632923 11.572231 0.462463 44 1 0 -0.928015 11.056613 4.845695 45 1 0 -0.261628 10.050323 6.145854 46 1 0 -0.449635 6.493868 3.603913 47 1 0 -2.225863 6.459181 3.588446 48 1 0 -1.344622 7.399078 2.372601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867954 0.000000 3 F 8.718157 5.415858 0.000000 4 O 4.661386 4.227163 4.790966 0.000000 5 N 5.469069 3.901383 5.545245 2.808966 0.000000 6 N 5.931280 5.198486 6.190872 3.064200 1.351594 7 N 7.656005 5.378943 5.465870 4.377959 2.187431 8 N 2.552661 5.209053 7.441086 2.779949 4.304908 9 N 9.347596 12.609069 13.201237 9.010419 10.004218 10 C 7.217047 5.877485 6.097355 3.983291 2.080211 11 C 6.639728 4.073540 5.074564 3.708596 1.347127 12 C 4.116323 2.997205 5.795962 2.419437 1.442886 13 C 4.041223 2.867280 4.877099 1.402822 2.481058 14 C 2.844470 2.980841 5.882153 2.434533 3.836359 15 C 3.700548 3.818368 5.621754 2.925354 5.026944 16 C 1.737349 4.184291 7.176854 2.947267 4.245015 17 C 1.721076 6.279041 9.546836 5.004205 5.905295 18 C 2.542826 6.290223 8.813900 4.101244 5.280737 19 C 8.193931 11.498832 12.302534 7.982216 9.014453 20 C 3.987573 7.568258 9.518840 4.770159 5.951225 21 C 4.706758 8.644902 10.865064 6.092292 6.945991 22 C 6.078932 9.865769 11.664257 6.971650 7.831784 23 C 6.763898 10.137575 11.256207 6.767048 7.853145 24 C 6.291253 9.239633 9.961480 5.604592 6.984694 25 C 4.976201 7.926448 9.021652 4.472578 5.981250 26 C 5.260178 2.372344 3.616784 2.351836 3.001819 27 C 6.426498 3.621316 2.344723 2.644122 3.617781 28 C 7.587605 4.074733 1.341128 4.027525 4.630726 29 C 7.819142 3.614861 2.345941 4.936182 5.113872 30 C 6.895618 2.344832 3.602873 4.786481 4.696093 31 C 5.579445 1.358923 4.057138 3.673512 3.678870 32 H 7.993359 6.950944 6.759143 4.712337 3.121944 33 H 6.840400 3.482446 4.793462 4.180918 2.135191 34 H 4.183746 4.773009 5.744414 0.973709 3.112944 35 H 2.844950 2.253083 6.207905 3.351841 4.130095 36 H 2.459721 7.191421 10.625096 6.067071 6.835595 37 H 4.432076 8.648850 11.384425 6.598461 7.217884 38 H 6.779738 10.723951 12.708897 7.995657 8.686080 39 H 7.114685 9.685071 9.807791 5.782512 7.296060 40 H 4.911841 7.314589 8.017679 3.610691 5.475880 41 H 6.580308 4.508644 2.587507 2.250825 3.716769 42 H 8.852551 4.506166 2.581160 5.977737 6.078074 43 H 7.320512 2.551361 4.504916 5.751490 5.429498 44 H 4.196432 2.288923 6.091378 3.354742 2.078628 45 H 3.532800 3.809104 6.748723 2.735423 2.036502 46 H 4.195038 4.648379 5.508123 2.566142 5.113192 47 H 3.445425 4.404586 6.596181 3.910435 5.940466 48 H 4.595090 3.503789 4.897236 3.318815 5.240264 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344789 6.324191 0.000000 9 N 8.968250 11.003357 7.624358 0.000000 10 C 1.317314 1.359067 5.620615 9.679098 0.000000 11 C 2.204087 1.315250 5.585566 11.138886 2.084753 12 C 2.426143 3.595909 3.325408 9.942558 3.463159 13 C 3.289163 4.355551 2.954959 9.974282 4.253923 14 C 4.588748 5.855029 2.475425 10.038937 5.689419 15 C 5.697846 6.848634 3.184110 10.375528 6.709033 16 C 4.671109 6.386699 1.298711 8.881523 5.931568 17 C 5.980583 8.012554 2.301881 7.754394 7.296136 18 C 5.149503 7.279622 1.380734 6.857941 6.443162 19 C 8.042806 10.145024 6.484581 1.156607 8.844328 20 C 5.487792 7.721763 2.463365 5.385439 6.688082 21 C 6.400015 8.657564 3.727733 4.825811 7.561131 22 C 7.096714 9.339814 4.870734 3.504416 8.138438 23 C 6.994403 9.175274 5.082223 2.591311 7.925665 24 C 6.163529 8.291274 4.244908 3.508567 7.089053 25 C 5.354327 7.522255 2.866268 4.830107 6.426293 26 C 4.035312 4.310314 4.421670 11.323115 4.634816 27 C 4.397689 4.343950 5.201147 11.523704 4.720565 28 C 5.483301 4.918312 6.549585 12.845051 5.573988 29 C 6.178864 5.427167 7.207820 13.912013 6.274949 30 C 5.927136 5.396164 6.671581 13.755418 6.210135 31 C 4.923234 4.860909 5.338264 12.523477 5.441566 32 H 2.097042 2.149640 6.231655 9.335336 1.080478 33 H 3.231910 2.144165 6.090707 12.101425 3.144947 34 H 3.097246 4.825691 1.979812 8.131787 4.188769 35 H 5.088360 6.133277 3.314782 10.929825 6.140258 36 H 6.853225 8.915560 3.342690 7.703643 8.157482 37 H 6.793077 9.019114 4.065587 5.629777 7.990029 38 H 7.934006 10.162704 5.829608 3.481334 8.947420 39 H 6.407105 8.399820 4.884760 3.489232 7.195601 40 H 4.939877 6.988215 2.515552 5.645366 5.981685 41 H 4.172843 4.360041 4.963709 10.738533 4.484752 42 H 7.122610 6.145867 8.282868 14.917288 7.096003 43 H 6.721956 6.096937 7.418536 14.650047 6.992108 44 H 3.258190 3.982604 4.047706 10.873851 4.127585 45 H 2.496565 4.184044 2.706037 9.111424 3.732998 46 H 5.558121 6.819832 3.003956 9.655287 6.540052 47 H 6.597073 7.853244 3.483019 10.561991 7.675535 48 H 6.056609 6.863723 4.187429 11.335446 6.923919 11 12 13 14 15 11 C 0.000000 12 C 2.527301 0.000000 13 C 3.334486 1.550799 0.000000 14 C 4.770525 2.548942 1.561376 0.000000 15 C 5.833702 3.914754 2.551584 1.533542 0.000000 16 C 5.428572 2.964205 2.519229 1.504763 2.480708 17 C 7.208624 4.782192 4.815580 3.914737 4.671655 18 C 6.614039 4.348085 4.261785 3.671085 4.357327 19 C 10.191539 8.873448 8.896769 8.913709 9.279568 20 C 7.281319 5.302253 5.264784 4.932397 5.493779 21 C 8.277327 6.342715 6.506305 6.140916 6.780677 22 C 9.124410 7.407522 7.565794 7.335722 7.895867 23 C 9.087023 7.585166 7.594550 7.532244 7.944903 24 C 8.185719 6.738347 6.562753 6.588102 6.884510 25 C 7.236427 5.551662 5.312972 5.228995 5.574952 26 C 3.240381 2.506114 1.523123 2.533789 3.003022 27 C 3.588860 3.563015 2.532739 3.624580 3.675312 28 C 4.245960 4.693987 3.802757 4.770294 4.680457 29 C 4.593809 5.048861 4.341791 5.120548 5.127298 30 C 4.320999 4.365820 3.838951 4.415235 4.667876 31 C 3.654592 3.092137 2.552577 3.115199 3.633711 32 H 3.127004 4.448755 5.181266 6.588331 7.550807 33 H 1.080609 2.864675 3.525234 4.844718 5.852301 34 H 4.228350 2.612881 1.929934 2.537001 3.130286 35 H 4.925137 2.758455 2.164594 1.092145 2.157139 36 H 8.140456 5.745142 5.875950 4.952006 5.669990 37 H 8.551546 6.506927 6.800539 6.305876 7.054929 38 H 9.971273 8.271995 8.529047 8.267956 8.875495 39 H 8.406023 7.187993 6.900408 7.063055 7.226888 40 H 6.671122 5.059829 4.591170 4.600703 4.799989 41 H 3.845410 3.805529 2.729191 3.872212 3.824277 42 H 5.420306 6.093612 5.424310 6.172687 6.096008 43 H 4.995637 5.041197 4.682366 5.083115 5.380568 44 H 2.757680 1.090408 2.183195 2.830080 4.241093 45 H 3.311300 1.089473 2.177592 2.737740 4.172818 46 H 5.962895 4.191638 2.756437 2.160423 1.090824 47 H 6.804425 4.716024 3.505985 2.174095 1.092176 48 H 5.817908 4.242218 2.819476 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432064 0.000000 18 C 2.227676 1.363743 0.000000 19 C 7.734142 6.611638 5.701354 0.000000 20 C 3.594663 2.534807 1.472624 4.228844 0.000000 21 C 4.717825 3.031819 2.501267 3.717829 1.398058 22 C 5.971159 4.407067 3.771527 2.452554 2.418330 23 C 6.316179 5.201792 4.266666 1.434707 2.794141 24 C 5.532171 4.934304 3.760147 2.454301 2.417464 25 C 4.150522 3.753969 2.484055 3.720369 1.397432 26 C 3.861535 6.242029 5.752542 10.273637 6.754813 27 C 4.881605 7.248103 6.571908 10.538453 7.387211 28 C 6.132599 8.535318 7.922265 11.879580 8.767528 29 C 6.571723 8.977687 8.550295 12.907362 9.545170 30 C 5.856536 8.192246 7.943521 12.700859 9.071466 31 C 4.511849 6.830034 6.585496 11.448784 7.735057 32 H 6.708746 7.883372 6.941333 8.596907 6.968223 33 H 5.715849 7.639409 7.176467 11.125297 7.994702 34 H 2.505673 4.245241 3.222514 7.079033 3.802272 35 H 2.120441 4.264709 4.329258 9.791342 5.697324 36 H 3.491110 1.079132 2.201895 6.600765 2.930560 37 H 4.823569 2.746448 2.724121 4.583341 2.156611 38 H 6.860734 5.074139 4.646180 2.668897 3.401940 39 H 6.173073 5.871980 4.629504 2.672211 3.400688 40 H 3.766211 4.017996 2.680111 4.594712 2.145605 41 H 4.912539 7.164009 6.314246 9.796403 6.944134 42 H 7.637148 10.045079 9.628274 13.928207 10.617633 43 H 6.489902 8.735810 8.628749 13.577600 9.831272 44 H 3.389192 5.145289 4.979014 9.790013 6.073080 45 H 2.551512 3.920327 3.492205 8.027716 4.408002 46 H 2.761953 4.796864 4.202250 8.596177 5.104608 47 H 2.690901 4.480865 4.406199 9.457257 5.600428 48 H 3.434349 5.704167 5.410985 10.255231 6.538565 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780699 2.417882 1.396654 0.000000 25 C 2.407925 2.782533 2.407444 1.384415 0.000000 26 C 8.019391 9.055857 9.010491 7.906721 6.701340 27 C 8.710571 9.615749 9.373405 8.157581 7.076367 28 C 10.091432 10.998999 10.737176 9.503211 8.444393 29 C 10.829564 11.836158 11.702584 10.526010 9.386868 30 C 10.289371 11.394208 11.422277 10.340517 9.114459 31 C 8.930710 10.057772 10.142674 9.109441 7.852668 32 H 7.748411 8.151212 7.826890 7.044555 6.583015 33 H 9.020244 9.952594 9.971076 9.051036 8.020868 34 H 5.125594 6.001285 5.830367 4.707253 3.532739 35 H 6.794481 8.060657 8.386912 7.530300 6.158592 36 H 2.929837 4.248304 5.263244 5.269886 4.273303 37 H 1.084300 2.132838 3.384505 3.864729 3.394566 38 H 2.146708 1.083867 2.151699 3.398588 3.866358 39 H 3.864563 3.398808 2.151046 1.083880 2.146605 40 H 3.387750 3.865444 3.390616 2.142934 1.082932 41 H 8.287136 9.077859 8.702670 7.433032 6.453073 42 H 11.907857 12.903858 12.743003 11.547211 10.429467 43 H 10.999851 12.156912 12.270447 11.237348 9.979074 44 H 7.031563 8.173705 8.474208 7.697842 6.476054 45 H 5.349015 6.434930 6.719205 5.996001 4.816174 46 H 6.457731 7.444887 7.324608 6.168854 4.938837 47 H 6.796302 7.952887 8.107306 7.141746 5.829084 48 H 7.839950 8.942199 8.942977 7.832070 6.550487 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611107 5.565263 6.393877 7.183396 7.219611 33 H 3.042725 3.466290 3.851846 3.895546 3.512686 34 H 3.200702 3.615455 4.999272 5.878894 5.635985 35 H 2.748392 4.026713 4.977720 5.028599 4.074115 36 H 7.296507 8.323292 9.605076 10.016851 9.187279 37 H 8.319954 9.150028 10.514209 11.136856 10.472901 38 H 10.032978 10.637600 12.021185 12.827281 12.339054 39 H 8.129690 8.196885 9.492734 10.610156 10.565956 40 H 5.882855 6.142768 7.491903 8.486185 8.306216 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140400 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716115 3.950520 4.873486 4.922903 3.996111 45 H 3.453902 4.477313 5.691409 6.104953 5.400440 46 H 3.319536 3.663741 4.763768 5.475617 5.252257 47 H 4.012871 4.735685 5.661599 5.993368 5.440160 48 H 2.672643 3.195700 3.950222 4.277149 3.896921 31 32 33 34 35 31 C 0.000000 32 H 6.483944 0.000000 33 H 3.057998 4.158280 0.000000 34 H 4.434146 4.814119 4.817038 0.000000 35 H 2.805572 7.113620 4.799767 3.531283 0.000000 36 H 7.828628 8.693491 8.580127 5.281673 5.211912 37 H 9.094880 8.248143 9.229977 5.663398 6.806590 38 H 10.988936 8.917978 10.804118 7.026485 8.930633 39 H 9.408807 7.054994 9.294851 4.979395 8.067587 40 H 7.100242 6.208710 7.414070 2.736161 5.613577 41 H 3.363486 5.186001 4.004630 3.177903 4.516095 42 H 3.384171 7.961069 4.657969 6.930641 6.036840 43 H 2.129966 8.021370 4.066484 6.552396 4.538960 44 H 2.769758 5.161916 2.731076 3.613374 2.597055 45 H 4.082219 4.579198 3.808987 2.518541 3.043966 46 H 4.256884 7.273146 6.134690 2.689270 3.057134 47 H 4.448000 8.510545 6.798293 3.945983 2.525974 48 H 3.098748 7.810750 5.669960 3.788983 2.475720 36 37 38 39 40 36 H 0.000000 37 H 2.316756 0.000000 38 H 4.714138 2.460137 0.000000 39 H 6.282392 4.948541 4.291517 0.000000 40 H 4.739732 4.288341 4.949278 2.474890 0.000000 41 H 8.239559 8.838506 10.122278 7.367914 5.472434 42 H 11.080177 12.219732 13.899409 11.591280 9.509693 43 H 9.681058 11.097887 13.068745 11.517251 9.215228 44 H 6.043356 7.052923 8.982963 8.205730 6.032044 45 H 4.831201 5.465643 7.258866 6.560961 4.499997 46 H 5.806000 6.889781 8.470766 6.395675 4.056842 47 H 5.370607 6.979128 8.883932 7.560660 5.167493 48 H 6.700199 8.116089 9.932207 8.098409 5.710661 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441467 5.919384 4.469394 0.000000 45 H 4.560385 7.160311 6.041323 1.774007 0.000000 46 H 3.499743 6.436971 6.087582 4.752842 4.375521 47 H 4.900829 6.914253 6.022178 4.939784 4.826475 48 H 3.547590 5.178786 4.598581 4.434785 4.737026 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338051 0.0735402 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1350437582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0939371756 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000002 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000041 0.000001 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000119 -0.000000235 -0.000000324 2 9 0.000000048 -0.000000138 -0.000000138 3 9 0.000000404 0.000000322 0.000000154 4 8 0.000000055 -0.000000023 0.000000038 5 7 -0.000000256 0.000000187 -0.000000134 6 7 -0.000000055 0.000000065 0.000000304 7 7 -0.000000526 0.000000426 0.000000348 8 7 -0.000000198 -0.000000399 -0.000000126 9 7 -0.000000133 0.000000067 0.000000202 10 6 -0.000000172 0.000000013 0.000000277 11 6 -0.000000161 0.000000190 0.000000280 12 6 -0.000000233 -0.000000175 0.000000109 13 6 0.000000132 0.000000067 0.000000181 14 6 0.000000083 -0.000000074 -0.000000223 15 6 0.000000282 -0.000000083 -0.000000153 16 6 0.000000099 -0.000000245 -0.000000069 17 6 0.000000003 -0.000000095 -0.000000042 18 6 0.000000132 -0.000000217 -0.000000313 19 6 -0.000000235 0.000000173 0.000000033 20 6 -0.000000102 -0.000000068 -0.000000143 21 6 -0.000000266 -0.000000344 -0.000000138 22 6 -0.000000171 -0.000000102 -0.000000051 23 6 -0.000000079 -0.000000050 0.000000037 24 6 -0.000000051 0.000000056 0.000000108 25 6 0.000000089 0.000000245 0.000000086 26 6 0.000000044 0.000000086 -0.000000070 27 6 0.000000241 0.000000213 0.000000052 28 6 0.000000238 0.000000229 0.000000139 29 6 0.000000296 0.000000153 0.000000000 30 6 0.000000098 0.000000035 0.000000024 31 6 0.000000041 -0.000000020 0.000000012 32 1 -0.000000306 0.000000304 0.000000409 33 1 -0.000000183 0.000000090 0.000000207 34 1 0.000000105 0.000000118 0.000000004 35 1 0.000000078 -0.000000198 -0.000000199 36 1 -0.000000156 -0.000000296 -0.000000309 37 1 -0.000000250 -0.000000312 -0.000000147 38 1 -0.000000289 -0.000000156 -0.000000060 39 1 0.000000019 0.000000157 0.000000117 40 1 0.000000084 0.000000022 0.000000027 41 1 0.000000239 0.000000200 0.000000180 42 1 0.000000266 0.000000190 0.000000082 43 1 0.000000156 -0.000000046 -0.000000086 44 1 -0.000000070 -0.000000067 -0.000000143 45 1 -0.000000272 0.000000035 -0.000000033 46 1 0.000000370 -0.000000051 -0.000000120 47 1 0.000000314 -0.000000165 -0.000000249 48 1 0.000000365 -0.000000083 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000526 RMS 0.000000191 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 19 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 DE= -6.37D-12 DEPred=-1.65D-11 R= 3.86D-01 Trust test= 3.86D-01 RLast= 1.59D-04 DXMaxT set to 9.88D-02 ITU= 0 -1 0 0 0 0 0 0 -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00223 0.00328 0.00406 0.00638 0.00695 Eigenvalues --- 0.00913 0.01062 0.01114 0.01464 0.01626 Eigenvalues --- 0.01816 0.01886 0.02091 0.02111 0.02132 Eigenvalues --- 0.02176 0.02182 0.02190 0.02213 0.02219 Eigenvalues --- 0.02224 0.02237 0.02245 0.02255 0.02263 Eigenvalues --- 0.02284 0.02292 0.02294 0.02304 0.02380 Eigenvalues --- 0.02460 0.02515 0.02606 0.03519 0.04490 Eigenvalues --- 0.04806 0.05062 0.05215 0.05483 0.05555 Eigenvalues --- 0.05632 0.05958 0.06395 0.06614 0.07033 Eigenvalues --- 0.07613 0.07926 0.08304 0.09761 0.12992 Eigenvalues --- 0.14707 0.15706 0.15930 0.15992 0.15999 Eigenvalues --- 0.16000 0.16001 0.16005 0.16008 0.16016 Eigenvalues --- 0.16022 0.16073 0.16128 0.17507 0.17929 Eigenvalues --- 0.19099 0.20071 0.21126 0.22023 0.22434 Eigenvalues --- 0.22658 0.22964 0.23498 0.23771 0.23840 Eigenvalues --- 0.23868 0.24203 0.24740 0.24916 0.25007 Eigenvalues --- 0.25100 0.25295 0.25520 0.25830 0.25905 Eigenvalues --- 0.26673 0.28579 0.29613 0.30272 0.31148 Eigenvalues --- 0.32734 0.33372 0.34200 0.34628 0.34684 Eigenvalues --- 0.34732 0.35032 0.35185 0.35347 0.35478 Eigenvalues --- 0.35534 0.35539 0.35584 0.35617 0.35698 Eigenvalues --- 0.35885 0.35990 0.36024 0.36116 0.37945 Eigenvalues --- 0.39483 0.40267 0.40770 0.42219 0.42825 Eigenvalues --- 0.43454 0.45532 0.46100 0.46125 0.46532 Eigenvalues --- 0.46990 0.47120 0.47309 0.47494 0.48248 Eigenvalues --- 0.48530 0.48759 0.50209 0.51204 0.52094 Eigenvalues --- 0.53324 0.53436 0.54497 0.56924 0.58333 Eigenvalues --- 0.62611 0.64554 1.30039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.04311751D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23245763D-03 Quartic linear search produced a step of -0.35805. Iteration 1 RMS(Cart)= 0.00001892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 -0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 0.00000 -0.00000 0.00000 -0.00000 3.25236 R3 2.56799 -0.00000 0.00000 -0.00000 0.00000 2.56799 R4 2.53436 0.00000 -0.00000 0.00000 0.00000 2.53436 R5 2.65095 0.00000 0.00000 -0.00000 0.00000 2.65095 R6 1.84004 -0.00000 -0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 0.00000 -0.00000 0.00000 -0.00000 2.55414 R8 2.54570 -0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 0.00000 -0.00000 0.00000 -0.00000 2.72666 R10 2.48936 -0.00000 0.00000 0.00000 0.00000 2.48936 R11 2.56826 0.00000 -0.00000 0.00000 -0.00000 2.56826 R12 2.48546 -0.00000 -0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 -0.00000 0.00000 -0.00000 0.00000 2.45421 R14 2.60921 -0.00000 0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 0.00000 -0.00000 0.00000 0.00000 2.18567 R16 2.04181 0.00000 -0.00000 0.00000 -0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R18 2.93059 -0.00000 -0.00000 -0.00000 -0.00000 2.93059 R19 2.06057 -0.00000 0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 0.00000 -0.00000 -0.00000 2.05881 R21 2.95057 0.00000 -0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 0.00000 -0.00000 0.00000 -0.00000 2.87829 R23 2.89797 0.00000 -0.00000 0.00000 -0.00000 2.89797 R24 2.84359 0.00000 -0.00000 0.00000 0.00000 2.84359 R25 2.06386 -0.00000 0.00000 -0.00000 -0.00000 2.06385 R26 2.06136 0.00000 -0.00000 0.00000 0.00000 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 -0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 0.00000 0.00000 0.00000 0.00000 2.57710 R30 2.03926 -0.00000 -0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 -0.00000 0.00000 -0.00000 -0.00000 2.78286 R32 2.71120 -0.00000 0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 -0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 -0.00000 -0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 -0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 -0.00000 0.00000 -0.00000 0.00000 2.64086 R38 2.04821 -0.00000 -0.00000 0.00000 0.00000 2.04821 R39 2.63929 -0.00000 -0.00000 -0.00000 -0.00000 2.63929 R40 2.61616 -0.00000 0.00000 0.00000 0.00000 2.61616 R41 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R42 2.04645 -0.00000 -0.00000 -0.00000 -0.00000 2.04645 R43 2.62958 0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63054 -0.00000 0.00000 -0.00000 0.00000 2.63054 R45 2.61577 0.00000 0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 0.00000 -0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 -0.00000 0.00000 0.00000 2.62515 R49 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 -0.00000 -0.00000 2.61111 R51 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 -0.00000 0.00000 -0.00000 0.00000 1.55984 A2 1.87129 0.00000 0.00000 0.00000 0.00000 1.87129 A3 1.91139 0.00000 0.00000 -0.00000 0.00000 1.91139 A4 2.10248 -0.00000 0.00000 -0.00000 0.00000 2.10248 A5 2.26616 0.00000 -0.00000 0.00000 -0.00000 2.26616 A6 1.78736 -0.00000 0.00000 0.00000 0.00000 1.78736 A7 1.78766 0.00000 0.00000 0.00000 0.00000 1.78767 A8 1.96260 0.00000 -0.00000 0.00000 0.00000 1.96260 A9 2.00995 -0.00000 -0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 0.00000 -0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 0.00000 0.00000 0.00000 0.00000 2.14957 A12 1.92835 0.00000 -0.00000 0.00000 -0.00000 1.92835 A13 2.14303 -0.00000 0.00000 -0.00000 -0.00000 2.14303 A14 2.21180 0.00000 0.00000 0.00000 0.00000 2.21180 A15 1.95291 0.00000 -0.00000 0.00000 0.00000 1.95291 A16 1.91093 -0.00000 -0.00000 -0.00000 -0.00000 1.91093 A17 1.85398 -0.00000 0.00000 0.00000 0.00000 1.85398 A18 1.92479 0.00000 -0.00000 0.00000 -0.00000 1.92479 A19 1.91805 -0.00000 0.00000 -0.00000 0.00000 1.91805 A20 1.90135 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.585589D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003739 7.876409 6.631052 2 9 0 -2.037023 10.799005 2.860023 3 9 0 2.342035 9.517104 -0.057526 4 8 0 1.068430 8.394019 4.422427 5 7 0 1.132551 11.116132 5.112574 6 7 0 2.111688 10.809761 5.992478 7 7 0 2.806412 12.409993 4.556724 8 7 0 -0.505579 7.375476 6.475040 9 7 0 3.789911 4.382550 12.017782 10 6 0 3.088130 11.611689 5.619931 11 6 0 1.571710 12.064865 4.262987 12 6 0 -0.112502 10.386955 5.120481 13 6 0 -0.073888 9.166384 4.164608 14 6 0 -1.363309 8.305007 4.347130 15 6 0 -1.347246 7.085124 3.417947 16 6 0 -1.492527 7.846426 5.774477 17 6 0 -2.215677 7.206350 8.006581 18 6 0 -0.890187 7.013047 7.750637 19 6 0 3.003262 4.831767 11.298666 20 6 0 0.112413 6.461182 8.677383 21 6 0 -0.129295 6.399461 10.053004 22 6 0 0.812336 5.864688 10.914037 23 6 0 2.024259 5.386449 10.408573 24 6 0 2.280155 5.453432 9.037197 25 6 0 1.330323 5.986870 8.182874 26 6 0 0.038758 9.658137 2.727459 27 6 0 1.154983 9.346387 1.957291 28 6 0 1.257101 9.832175 0.665157 29 6 0 0.283153 10.631445 0.093089 30 6 0 -0.835670 10.950823 0.852055 31 6 0 -0.934594 10.461798 2.140569 32 1 0 4.037368 11.627564 6.135808 33 1 0 0.962379 12.462223 3.463901 34 1 0 0.964560 8.014187 5.312960 35 1 0 -2.224909 8.931477 4.106379 36 1 0 -2.763550 6.975248 8.907110 37 1 0 -1.054861 6.790434 10.460650 38 1 0 0.620425 5.822209 11.979933 39 1 0 3.222254 5.085437 8.647551 40 1 0 1.524119 6.036013 7.118558 41 1 0 1.941958 8.734670 2.376180 42 1 0 0.407182 10.991398 -0.920767 43 1 0 -1.632928 11.572230 0.462467 44 1 0 -0.928012 11.056602 4.845699 45 1 0 -0.261618 10.050313 6.145853 46 1 0 -0.449639 6.493848 3.603933 47 1 0 -2.225868 6.459182 3.588438 48 1 0 -1.344596 7.399063 2.372603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867932 0.000000 3 F 8.718156 5.415858 0.000000 4 O 4.661384 4.227163 4.790967 0.000000 5 N 5.469047 3.901379 5.545239 2.808971 0.000000 6 N 5.931267 5.198481 6.190846 3.064190 1.351593 7 N 7.655982 5.378935 5.465872 4.377975 2.187431 8 N 2.552660 5.209052 7.441095 2.779956 4.304915 9 N 9.347598 12.609068 13.201252 9.010425 10.004228 10 C 7.217032 5.877478 6.097333 3.983291 2.080211 11 C 6.639701 4.073533 5.074576 3.708615 1.347128 12 C 4.116299 2.997205 5.795960 2.419437 1.442886 13 C 4.041214 2.867280 4.877100 1.402822 2.481059 14 C 2.844469 2.980839 5.882155 2.434532 3.836359 15 C 3.700559 3.818374 5.621764 2.925350 5.026945 16 C 1.737348 4.184285 7.176858 2.947270 4.245013 17 C 1.721075 6.279024 9.546839 5.004206 5.905278 18 C 2.542826 6.290215 8.813908 4.101249 5.280734 19 C 8.193932 11.498830 12.302549 7.982222 9.014463 20 C 3.987573 7.568254 9.518851 4.770166 5.951228 21 C 4.706757 8.644905 10.865081 6.092307 6.946013 22 C 6.078932 9.865773 11.664275 6.971664 7.831806 23 C 6.763899 10.137573 11.256221 6.767055 7.853153 24 C 6.291255 9.239624 9.961488 5.604590 6.984686 25 C 4.976203 7.926437 9.021658 4.472574 5.981236 26 C 5.260168 2.372344 3.616784 2.351837 3.001817 27 C 6.426495 3.621316 2.344723 2.644124 3.617777 28 C 7.587600 4.074733 1.341128 4.027526 4.630721 29 C 7.819133 3.614861 2.345941 4.936183 5.113866 30 C 6.895604 2.344832 3.602874 4.786481 4.696089 31 C 5.579430 1.358923 4.057138 3.673513 3.678867 32 H 7.993348 6.950936 6.759111 4.712333 3.121944 33 H 6.840367 3.482439 4.793498 4.180945 2.135191 34 H 4.183748 4.773009 5.744416 0.973709 3.112947 35 H 2.844945 2.253079 6.207902 3.351840 4.130096 36 H 2.459720 7.191399 10.625099 6.067072 6.835571 37 H 4.432075 8.648862 11.384448 6.598484 7.217919 38 H 6.779737 10.723959 12.708919 7.995675 8.686111 39 H 7.114688 9.685057 9.807794 5.782503 7.296040 40 H 4.911845 7.314571 8.017678 3.610674 5.475848 41 H 6.580309 4.508644 2.587507 2.250827 3.716766 42 H 8.852542 4.506165 2.581160 5.977738 6.078069 43 H 7.320495 2.551361 4.504916 5.751491 5.429493 44 H 4.196398 2.288923 6.091378 3.354742 2.078627 45 H 3.532775 3.809105 6.748721 2.735422 2.036503 46 H 4.195038 4.648394 5.508158 2.566148 5.113203 47 H 3.445448 4.404579 6.596187 3.910438 5.940468 48 H 4.595106 3.503803 4.897231 3.318796 5.240258 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344798 6.324206 0.000000 9 N 8.968264 11.003385 7.624357 0.000000 10 C 1.317315 1.359067 5.620628 9.679124 0.000000 11 C 2.204087 1.315250 5.585578 11.138905 2.084753 12 C 2.426143 3.595909 3.325409 9.942558 3.463159 13 C 3.289155 4.355557 2.954963 9.974284 4.253921 14 C 4.588744 5.855033 2.475425 10.038936 5.689419 15 C 5.697838 6.848643 3.184105 10.375521 6.709030 16 C 4.671108 6.386700 1.298711 8.881523 5.931569 17 C 5.980575 8.012539 2.301881 7.754396 7.296128 18 C 5.149506 7.279625 1.380734 6.857941 6.443169 19 C 8.042819 10.145050 6.484581 1.156607 8.844353 20 C 5.487801 7.721776 2.463364 5.385440 6.688097 21 C 6.400049 8.657596 3.727737 4.825811 7.561170 22 C 7.096746 9.339849 4.870737 3.504416 8.138478 23 C 6.994416 9.175297 5.082223 2.591311 7.925688 24 C 6.163518 8.291280 4.244904 3.508566 7.089052 25 C 5.354311 7.522254 2.866262 4.830107 6.426286 26 C 4.035298 4.310316 4.421674 11.323121 4.634807 27 C 4.397668 4.343955 5.201154 11.523714 4.720549 28 C 5.483279 4.918312 6.549592 12.845062 5.573968 29 C 6.178845 5.427163 7.207824 13.912021 6.274931 30 C 5.927122 5.396157 6.671584 13.755423 6.210121 31 C 4.923223 4.860904 5.338266 12.523480 5.441555 32 H 2.097043 2.149641 6.231669 9.335367 1.080478 33 H 3.231910 2.144165 6.090718 12.101443 3.144947 34 H 3.097238 4.825704 1.979821 8.131791 4.188771 35 H 5.088360 6.133276 3.314783 10.929825 6.140258 36 H 6.853213 8.915536 3.342691 7.703649 8.157469 37 H 6.793128 9.019158 4.065596 5.629776 7.990084 38 H 7.934051 10.162749 5.829612 3.481334 8.947473 39 H 6.407079 8.399816 4.884754 3.489232 7.195585 40 H 4.939835 6.988197 2.515542 5.645365 5.981654 41 H 4.172819 4.360051 4.963718 10.738545 4.484737 42 H 7.122590 6.145862 8.282873 14.917298 7.095983 43 H 6.721944 6.096927 7.418537 14.650050 6.992095 44 H 3.258192 3.982599 4.047702 10.873847 4.127585 45 H 2.496571 4.184044 2.706036 9.111420 3.733002 46 H 5.558116 6.819857 3.003940 9.655268 6.540059 47 H 6.597071 7.853252 3.483025 10.561999 7.675537 48 H 6.056588 6.863721 4.187421 11.335430 6.923902 11 12 13 14 15 11 C 0.000000 12 C 2.527301 0.000000 13 C 3.334496 1.550799 0.000000 14 C 4.770530 2.548941 1.561375 0.000000 15 C 5.833714 3.914754 2.551585 1.533542 0.000000 16 C 5.428571 2.964198 2.519227 1.504763 2.480709 17 C 7.208604 4.782172 4.815574 3.914736 4.671662 18 C 6.614038 4.348076 4.261785 3.671085 4.357327 19 C 10.191556 8.873447 8.896772 8.913708 9.279562 20 C 7.281326 5.302248 5.264786 4.932397 5.493776 21 C 8.277350 6.342726 6.506316 6.140920 6.780672 22 C 9.124435 7.407531 7.565804 7.335725 7.895861 23 C 9.087038 7.585165 7.594553 7.532243 7.944897 24 C 8.185721 6.738332 6.562748 6.588098 6.884506 25 C 7.236422 5.551643 5.312964 5.228991 5.574950 26 C 3.240390 2.506114 1.523123 2.533789 3.003028 27 C 3.588874 3.563014 2.532740 3.624582 3.675319 28 C 4.245970 4.693986 3.802757 4.770295 4.680467 29 C 4.593813 5.048860 4.341791 5.120549 5.127307 30 C 4.320999 4.365819 3.838950 4.415235 4.667884 31 C 3.654592 3.092137 2.552576 3.115198 3.633718 32 H 3.127005 4.448755 5.181261 6.588329 7.550801 33 H 1.080609 2.864675 3.525250 4.844725 5.852321 34 H 4.228364 2.612879 1.929934 2.537002 3.130284 35 H 4.925137 2.758457 2.164594 1.092145 2.157139 36 H 8.140428 5.745116 5.875942 4.952005 5.670000 37 H 8.551580 6.506951 6.800559 6.305886 7.054927 38 H 9.971307 8.272012 8.529062 8.267961 8.875488 39 H 8.406016 7.187970 6.900396 7.063048 7.226883 40 H 6.671103 5.059796 4.591152 4.600694 4.799989 41 H 3.845428 3.805527 2.729191 3.872214 3.824284 42 H 5.420310 6.093611 5.424310 6.172688 6.096018 43 H 4.995633 5.041197 4.682365 5.083114 5.380576 44 H 2.757673 1.090408 2.183194 2.830076 4.241093 45 H 3.311298 1.089473 2.177592 2.737740 4.172817 46 H 5.962922 4.191642 2.756447 2.160423 1.090824 47 H 6.804433 4.716023 3.505986 2.174095 1.092176 48 H 5.817912 4.242214 2.819468 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611640 5.701354 0.000000 20 C 3.594663 2.534808 1.472624 4.228844 0.000000 21 C 4.717829 3.031816 2.501268 3.717829 1.398058 22 C 5.971161 4.407065 3.771527 2.452553 2.418330 23 C 6.316179 5.201794 4.266666 1.434707 2.794141 24 C 5.532169 4.934308 3.760147 2.454301 2.417464 25 C 4.150519 3.753974 2.484056 3.720369 1.397432 26 C 3.861534 6.242023 5.752543 10.273642 6.754816 27 C 4.881608 7.248104 6.571913 10.538463 7.387218 28 C 6.132602 8.535318 7.922270 11.879591 8.767536 29 C 6.571723 8.977682 8.550297 12.907371 9.545175 30 C 5.856533 8.192237 7.943518 12.700863 9.071466 31 C 4.511846 6.830023 6.585493 11.448786 7.735057 32 H 6.708749 7.883369 6.941343 8.596938 6.968242 33 H 5.715847 7.639383 7.176463 11.125313 7.994706 34 H 2.505678 4.245245 3.222521 7.079038 3.802279 35 H 2.120440 4.264706 4.329257 9.791342 5.697325 36 H 3.491109 1.079132 2.201896 6.600770 2.930563 37 H 4.823576 2.746440 2.724123 4.583340 2.156612 38 H 6.860737 5.074135 4.646180 2.668897 3.401940 39 H 6.173069 5.871985 4.629504 2.672212 3.400688 40 H 3.766206 4.018003 2.680111 4.594712 2.145605 41 H 4.912544 7.164015 6.314255 9.796416 6.944145 42 H 7.637148 10.045074 9.628275 13.928217 10.617638 43 H 6.489898 8.735797 8.628744 13.577603 9.831270 44 H 3.389180 5.145260 4.978999 9.790009 6.073070 45 H 2.551505 3.920304 3.492193 8.027711 4.407994 46 H 2.761945 4.796859 4.202238 8.596159 5.104592 47 H 2.690910 4.480887 4.406213 9.457266 5.600439 48 H 3.434350 5.704176 5.410984 10.255217 6.538559 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780699 2.417882 1.396654 0.000000 25 C 2.407925 2.782533 2.407444 1.384415 0.000000 26 C 8.019403 9.055868 9.010496 7.906718 6.701335 27 C 8.710586 9.615765 9.373415 8.157583 7.076368 28 C 10.091447 10.999014 10.737186 9.503214 8.444395 29 C 10.829576 11.836170 11.702591 10.526011 9.386867 30 C 10.289380 11.394217 11.422281 10.340514 9.114454 31 C 8.930718 10.057780 10.142676 9.109436 7.852661 32 H 7.748456 8.151261 7.826918 7.044556 6.583009 33 H 9.020261 9.952613 9.971090 9.051039 8.020865 34 H 5.125611 6.001299 5.830373 4.707250 3.532734 35 H 6.794487 8.060661 8.386912 7.530296 6.158587 36 H 2.929830 4.248301 5.263249 5.269896 4.273313 37 H 1.084300 2.132837 3.384504 3.864728 3.394566 38 H 2.146708 1.083867 2.151699 3.398588 3.866358 39 H 3.864562 3.398808 2.151046 1.083880 2.146605 40 H 3.387750 3.865443 3.390615 2.142934 1.082932 41 H 8.287154 9.077877 8.702683 7.433037 6.453077 42 H 11.907869 12.903871 12.743011 11.547213 10.429467 43 H 10.999857 12.156919 12.270449 11.237344 9.979068 44 H 7.031568 8.173709 8.474203 7.697825 6.476033 45 H 5.349024 6.434937 6.719200 5.995982 4.816150 46 H 6.457712 7.444867 7.324591 6.168841 4.938825 47 H 6.796308 7.952893 8.107316 7.141760 5.829100 48 H 7.839944 8.942190 8.942964 7.832056 6.550476 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611093 5.565242 6.393851 7.183372 7.219593 33 H 3.042748 3.466324 3.851880 3.895570 3.512699 34 H 3.200702 3.615456 4.999273 5.878895 5.635985 35 H 2.748389 4.026711 4.977717 5.028595 4.074110 36 H 7.296499 8.323291 9.605075 10.016843 9.187265 37 H 8.319973 9.150050 10.514230 11.136874 10.472917 38 H 10.032993 10.637619 12.021204 12.827298 12.339067 39 H 8.129682 8.196882 9.492732 10.610153 10.565948 40 H 5.882842 6.142761 7.491898 8.486178 8.306204 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901651 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716116 3.950520 4.873486 4.922903 3.996112 45 H 3.453902 4.477311 5.691407 6.104952 5.400440 46 H 3.319558 3.663772 4.763801 5.475649 5.252284 47 H 4.012870 4.735688 5.661602 5.993366 5.440155 48 H 2.672640 3.195692 3.950220 4.277154 3.896931 31 32 33 34 35 31 C 0.000000 32 H 6.483931 0.000000 33 H 3.058008 4.158281 0.000000 34 H 4.434146 4.814117 4.817057 0.000000 35 H 2.805568 7.113620 4.799766 3.531285 0.000000 36 H 7.828614 8.693483 8.580091 5.281678 5.211907 37 H 9.094896 8.248205 9.230002 5.663422 6.806602 38 H 10.988948 8.918041 10.804144 7.026502 8.930640 39 H 9.408798 7.054977 9.294849 4.979384 8.067580 40 H 7.100227 6.208677 7.414057 2.736141 5.613568 41 H 3.363486 5.185979 4.004667 3.177904 4.516094 42 H 3.384171 7.961043 4.657991 6.930642 6.036835 43 H 2.129966 8.021354 4.066487 6.552396 4.538956 44 H 2.769759 5.161917 2.731065 3.613371 2.597055 45 H 4.082220 4.579203 3.808982 2.518538 3.043971 46 H 4.256906 7.273147 6.134729 2.689268 3.057134 47 H 4.447994 8.510546 6.798303 3.945991 2.525966 48 H 3.098756 7.810728 5.669978 3.788968 2.475726 36 37 38 39 40 36 H 0.000000 37 H 2.316735 0.000000 38 H 4.714131 2.460135 0.000000 39 H 6.282405 4.948541 4.291517 0.000000 40 H 4.739746 4.288341 4.949277 2.474889 0.000000 41 H 8.239564 8.838531 10.122300 7.367914 5.472430 42 H 11.080170 12.219751 13.899426 11.591278 9.509686 43 H 9.681040 11.097900 13.068755 11.517243 9.215215 44 H 6.043320 7.052940 8.982975 8.205706 6.032011 45 H 4.831173 5.465667 7.258881 6.560934 4.499958 46 H 5.805998 6.889762 8.470744 6.395663 4.056836 47 H 5.370633 6.979132 8.883935 7.560677 5.167516 48 H 6.700211 8.116087 9.932198 8.098393 5.710650 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441466 5.919385 4.469396 0.000000 45 H 4.560383 7.160311 6.041324 1.774007 0.000000 46 H 3.499772 6.437004 6.087606 4.752847 4.375517 47 H 4.900836 6.914251 6.022170 4.939778 4.826476 48 H 3.547576 5.178792 4.598595 4.434787 4.737022 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338057 0.0735401 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1352440290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0941374499 Hartrees. 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-44707.chk" B after Tr= -0.000030 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000557 -0.000000317 -0.000000151 2 9 -0.000000147 -0.000000093 -0.000000084 3 9 0.000000345 0.000000311 0.000000183 4 8 0.000000010 0.000000060 0.000000048 5 7 -0.000000416 0.000000103 -0.000000444 6 7 0.000000387 0.000000295 0.000000370 7 7 0.000000152 0.000000092 -0.000000014 8 7 -0.000000183 -0.000000063 -0.000000363 9 7 -0.000000161 0.000000111 0.000000229 10 6 -0.000000744 0.000000140 0.000000728 11 6 -0.000000458 -0.000000003 0.000000695 12 6 -0.000000170 0.000000058 0.000000114 13 6 0.000000240 -0.000000005 0.000000112 14 6 -0.000000040 -0.000000399 -0.000000244 15 6 0.000000389 -0.000000099 -0.000000067 16 6 0.000000666 -0.000000301 -0.000000033 17 6 0.000000005 -0.000000271 -0.000000077 18 6 -0.000000085 -0.000000061 -0.000000432 19 6 -0.000000299 0.000000174 -0.000000176 20 6 -0.000000068 -0.000000156 -0.000000053 21 6 -0.000000129 -0.000000223 0.000000028 22 6 0.000000010 -0.000000186 -0.000000092 23 6 -0.000000138 -0.000000001 0.000000104 24 6 -0.000000074 0.000000053 0.000000247 25 6 0.000000105 0.000000008 0.000000039 26 6 0.000000196 0.000000202 -0.000000078 27 6 0.000000152 0.000000192 0.000000094 28 6 0.000000189 0.000000217 0.000000152 29 6 0.000000272 0.000000117 0.000000086 30 6 0.000000205 0.000000006 -0.000000043 31 6 0.000000346 -0.000000105 -0.000000040 32 1 -0.000000337 0.000000332 0.000000331 33 1 -0.000000283 0.000000148 -0.000000003 34 1 0.000000043 0.000000076 -0.000000051 35 1 0.000000001 -0.000000082 -0.000000260 36 1 -0.000000149 -0.000000407 -0.000000300 37 1 -0.000000266 -0.000000245 -0.000000184 38 1 -0.000000278 -0.000000121 -0.000000116 39 1 -0.000000044 0.000000173 0.000000136 40 1 0.000000037 0.000000029 0.000000059 41 1 0.000000211 0.000000216 0.000000159 42 1 0.000000279 0.000000192 0.000000072 43 1 0.000000106 0.000000014 -0.000000096 44 1 -0.000000123 -0.000000023 -0.000000139 45 1 -0.000000233 -0.000000008 0.000000026 46 1 0.000000322 0.000000051 -0.000000211 47 1 0.000000389 -0.000000130 -0.000000176 48 1 0.000000323 -0.000000070 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000744 RMS 0.000000232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000471 RMS 0.000000105 Search for a local minimum. Step number 20 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 DE= -4.41D-11 DEPred=-4.59D-11 R= 9.62D-01 Trust test= 9.62D-01 RLast= 1.19D-04 DXMaxT set to 9.88D-02 ITU= 0 0 -1 0 0 0 0 0 0 -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00159 0.00347 0.00415 0.00601 0.00689 Eigenvalues --- 0.01006 0.01075 0.01141 0.01464 0.01628 Eigenvalues --- 0.01816 0.01895 0.02077 0.02105 0.02134 Eigenvalues --- 0.02175 0.02183 0.02197 0.02214 0.02217 Eigenvalues --- 0.02224 0.02237 0.02248 0.02255 0.02262 Eigenvalues --- 0.02282 0.02292 0.02294 0.02303 0.02402 Eigenvalues --- 0.02443 0.02517 0.02625 0.03522 0.04500 Eigenvalues --- 0.04807 0.05119 0.05206 0.05491 0.05571 Eigenvalues --- 0.05631 0.05862 0.06370 0.06463 0.06900 Eigenvalues --- 0.07566 0.07859 0.08269 0.09743 0.12988 Eigenvalues --- 0.14667 0.15608 0.15837 0.15980 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16009 Eigenvalues --- 0.16011 0.16090 0.16145 0.17492 0.18004 Eigenvalues --- 0.19153 0.20245 0.20925 0.22016 0.22438 Eigenvalues --- 0.22569 0.22961 0.23492 0.23753 0.23800 Eigenvalues --- 0.23911 0.24228 0.24679 0.24905 0.24997 Eigenvalues --- 0.25135 0.25287 0.25401 0.25711 0.25924 Eigenvalues --- 0.27105 0.28615 0.29554 0.30133 0.31240 Eigenvalues --- 0.32242 0.33164 0.34261 0.34629 0.34678 Eigenvalues --- 0.34737 0.35030 0.35165 0.35363 0.35479 Eigenvalues --- 0.35534 0.35548 0.35589 0.35616 0.35707 Eigenvalues --- 0.35896 0.36007 0.36101 0.36119 0.37682 Eigenvalues --- 0.39589 0.40136 0.40875 0.42221 0.42840 Eigenvalues --- 0.43433 0.45451 0.46109 0.46154 0.46528 Eigenvalues --- 0.46979 0.47131 0.47306 0.47450 0.48248 Eigenvalues --- 0.48525 0.48764 0.50121 0.50166 0.51833 Eigenvalues --- 0.53350 0.53426 0.54222 0.56889 0.58629 Eigenvalues --- 0.62552 0.64323 1.30021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.12547760D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58611330D-03 Quartic linear search produced a step of -0.14958. Iteration 1 RMS(Cart)= 0.00001424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 0.00000 0.00000 3.28311 R2 3.25236 0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 0.00000 -0.00000 0.00000 0.00000 2.56799 R4 2.53436 -0.00000 -0.00000 0.00000 -0.00000 2.53436 R5 2.65095 -0.00000 -0.00000 0.00000 0.00000 2.65095 R6 1.84004 -0.00000 0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 0.00000 0.00000 0.00000 0.00000 2.55414 R8 2.54570 -0.00000 -0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 -0.00000 0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 -0.00000 -0.00000 -0.00000 -0.00000 2.48936 R11 2.56826 0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 0.00000 0.00000 0.00000 0.00000 2.48546 R13 2.45421 -0.00000 -0.00000 -0.00000 -0.00000 2.45421 R14 2.60921 -0.00000 0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 0.00000 -0.00000 0.00000 0.00000 2.18567 R16 2.04181 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-0.00000 2.64076 R35 2.61441 -0.00000 0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64086 -0.00000 -0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 0.00000 -0.00000 -0.00000 2.63929 R40 2.61616 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R42 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04645 R43 2.62958 -0.00000 -0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 -0.00000 -0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 -0.00000 0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 -0.00000 -0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 -0.00000 -0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 0.00000 0.00000 -0.00000 -0.00000 2.61111 R51 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55984 -0.00000 -0.00000 -0.00000 -0.00000 1.55983 A2 1.87129 -0.00000 -0.00000 0.00000 0.00000 1.87130 A3 1.91139 -0.00000 -0.00000 0.00000 0.00000 1.91139 A4 2.10248 0.00000 -0.00000 0.00000 0.00000 2.10248 A5 2.26616 -0.00000 0.00000 -0.00000 -0.00000 2.26616 A6 1.78736 0.00000 -0.00000 -0.00000 -0.00000 1.78736 A7 1.78767 -0.00000 -0.00000 -0.00000 -0.00000 1.78767 A8 1.96260 0.00000 -0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 0.00000 0.00000 0.00000 0.00000 2.00995 A10 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A11 2.14957 -0.00000 -0.00000 -0.00000 -0.00000 2.14956 A12 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A13 2.14303 -0.00000 0.00000 -0.00000 -0.00000 2.14303 A14 2.21180 -0.00000 -0.00000 0.00000 0.00000 2.21180 A15 1.95291 -0.00000 -0.00000 -0.00000 -0.00000 1.95291 A16 1.91093 0.00000 0.00000 -0.00000 -0.00000 1.91093 A17 1.85398 -0.00000 -0.00000 0.00000 0.00000 1.85398 A18 1.92479 -0.00000 0.00000 -0.00000 -0.00000 1.92479 A19 1.91805 0.00000 -0.00000 0.00000 0.00000 1.91806 A20 1.90135 -0.00000 0.00000 0.00000 0.00000 1.90135 A21 1.91807 0.00000 -0.00000 0.00000 0.00000 1.91807 A22 1.92542 -0.00000 0.00000 -0.00000 -0.00000 1.92542 A23 1.86601 0.00000 -0.00000 -0.00000 -0.00000 1.86601 A24 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A25 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A26 1.92782 0.00000 -0.00000 0.00000 0.00000 1.92782 A27 1.93838 0.00000 -0.00000 -0.00000 -0.00000 1.93838 A28 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A29 1.88523 0.00000 -0.00000 0.00000 0.00000 1.88523 A30 1.91050 -0.00000 -0.00000 -0.00000 -0.00000 1.91050 A31 1.90815 0.00000 0.00000 0.00000 0.00000 1.90815 A32 1.89248 0.00000 0.00000 0.00000 0.00000 1.89248 A33 1.91399 0.00000 -0.00000 0.00000 -0.00000 1.91399 A34 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A35 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.93000 A36 1.90149 0.00000 0.00000 0.00000 0.00000 1.90149 A37 1.89358 -0.00000 0.00000 -0.00000 -0.00000 1.89358 A38 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A39 1.98376 0.00000 -0.00000 0.00000 0.00000 1.98376 A40 2.13780 0.00000 0.00000 0.00000 0.00000 2.13780 A41 2.16148 -0.00000 -0.00000 -0.00000 -0.00000 2.16148 A42 1.92862 -0.00000 -0.00000 0.00000 0.00000 1.92862 A43 2.11514 0.00000 0.00000 -0.00000 -0.00000 2.11514 A44 2.23918 0.00000 -0.00000 0.00000 -0.00000 2.23918 A45 1.98988 0.00000 0.00000 0.00000 0.00000 1.98988 A46 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A47 2.21023 0.00000 -0.00000 0.00000 0.00000 2.21023 A48 2.11537 0.00000 -0.00000 0.00000 0.00000 2.11537 A49 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A50 2.07588 -0.00000 0.00000 -0.00000 -0.00000 2.07588 A51 2.10804 -0.00000 -0.00000 0.00000 -0.00000 2.10804 A52 2.09622 -0.00000 -0.00000 0.00000 0.00000 2.09622 A53 2.07874 0.00000 0.00000 -0.00000 0.00000 2.07874 A54 2.09142 0.00000 -0.00000 0.00000 0.00000 2.09142 A55 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A56 2.08960 0.00000 -0.00000 0.00000 0.00000 2.08960 A57 2.09402 0.00000 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2.06441 A76 2.09257 0.00000 -0.00000 0.00000 0.00000 2.09257 A77 2.12621 -0.00000 0.00000 -0.00000 -0.00000 2.12621 A78 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A79 2.12719 -0.00000 0.00000 0.00000 0.00000 2.12719 A80 2.07795 0.00000 -0.00000 0.00000 0.00000 2.07795 A81 2.07980 0.00000 -0.00000 0.00000 0.00000 2.07980 A82 2.05327 -0.00000 0.00000 -0.00000 -0.00000 2.05327 A83 2.15009 -0.00000 -0.00000 0.00000 0.00000 2.15009 A84 3.13950 -0.00000 -0.00000 -0.00000 -0.00000 3.13950 A85 3.14453 -0.00000 -0.00000 -0.00000 -0.00000 3.14453 D1 -0.00088 0.00000 -0.00000 0.00000 0.00000 -0.00088 D2 3.12333 -0.00000 -0.00000 0.00000 0.00000 3.12333 D3 0.00786 -0.00000 0.00000 -0.00000 -0.00000 0.00786 D4 -3.11157 0.00000 0.00000 0.00000 0.00000 -3.11157 D5 1.15827 0.00000 0.00000 0.00000 0.00000 1.15828 D6 -0.96101 -0.00000 0.00000 0.00000 0.00000 -0.96101 D7 -3.05787 -0.00000 0.00000 -0.00000 0.00000 -3.05787 D8 0.00897 0.00000 0.00000 -0.00000 -0.00000 0.00897 D9 3.07335 0.00000 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-0.00000 3.13816 D117 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D120 0.00162 -0.00000 0.00000 0.00000 0.00000 0.00162 D121 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D122 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D123 -0.00727 0.00000 0.00000 0.00000 0.00000 -0.00727 D124 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 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 0.000014 0.000004 NO Predicted change in Energy=-1.300626D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003738 7.876425 6.631059 2 9 0 -2.037031 10.798998 2.860009 3 9 0 2.342041 9.517098 -0.057521 4 8 0 1.068426 8.394028 4.422432 5 7 0 1.132545 11.116134 5.112580 6 7 0 2.111666 10.809765 5.992502 7 7 0 2.806423 12.409976 4.556742 8 7 0 -0.505581 7.375479 6.475039 9 7 0 3.789919 4.382542 12.017764 10 6 0 3.088119 11.611682 5.619962 11 6 0 1.571723 12.064856 4.262992 12 6 0 -0.112514 10.386966 5.120474 13 6 0 -0.073894 9.166390 4.164607 14 6 0 -1.363313 8.305009 4.347130 15 6 0 -1.347243 7.085123 3.417953 16 6 0 -1.492529 7.846432 5.774479 17 6 0 -2.215674 7.206366 8.006587 18 6 0 -0.890186 7.013055 7.750638 19 6 0 3.003269 4.831761 11.298651 20 6 0 0.112415 6.461185 8.677381 21 6 0 -0.129290 6.399460 10.053002 22 6 0 0.812344 5.864684 10.914031 23 6 0 2.024265 5.386446 10.408562 24 6 0 2.280157 5.453432 9.037186 25 6 0 1.330323 5.986875 8.182867 26 6 0 0.038755 9.658137 2.727458 27 6 0 1.154984 9.346387 1.957294 28 6 0 1.257104 9.832170 0.665158 29 6 0 0.283156 10.631435 0.093084 30 6 0 -0.835671 10.950813 0.852045 31 6 0 -0.934598 10.461793 2.140560 32 1 0 4.037349 11.627556 6.135853 33 1 0 0.962406 12.462210 3.463892 34 1 0 0.964555 8.014198 5.312966 35 1 0 -2.224915 8.931475 4.106376 36 1 0 -2.763544 6.975268 8.907119 37 1 0 -1.054855 6.790431 10.460651 38 1 0 0.620435 5.822202 11.979927 39 1 0 3.222255 5.085438 8.647536 40 1 0 1.524117 6.036019 7.118550 41 1 0 1.941959 8.734674 2.376188 42 1 0 0.407186 10.991384 -0.920773 43 1 0 -1.632930 11.572216 0.462452 44 1 0 -0.928015 11.056617 4.845674 45 1 0 -0.261648 10.050332 6.145846 46 1 0 -0.449632 6.493853 3.603941 47 1 0 -2.225860 6.459175 3.588448 48 1 0 -1.344596 7.399057 2.372608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867933 0.000000 3 F 8.718157 5.415858 0.000000 4 O 4.661380 4.227163 4.790966 0.000000 5 N 5.469034 3.901392 5.545244 2.808964 0.000000 6 N 5.931240 5.198492 6.190867 3.064190 1.351593 7 N 7.655969 5.378959 5.465877 4.377958 2.187431 8 N 2.552661 5.209056 7.441090 2.779952 4.304910 9 N 9.347598 12.609073 13.201232 9.010417 10.004222 10 C 7.217007 5.877496 6.097354 3.983283 2.080211 11 C 6.639695 4.073556 5.074572 3.708600 1.347127 12 C 4.116292 2.997205 5.795959 2.419438 1.442886 13 C 4.041211 2.867280 4.877099 1.402822 2.481058 14 C 2.844470 2.980840 5.882156 2.434532 3.836358 15 C 3.700566 3.818374 5.621765 2.925348 5.026943 16 C 1.737349 4.184287 7.176856 2.947267 4.245006 17 C 1.721076 6.279027 9.546836 5.004200 5.905263 18 C 2.542826 6.290220 8.813902 4.101244 5.280724 19 C 8.193932 11.498835 12.302530 7.982215 9.014456 20 C 3.987574 7.568259 9.518841 4.770160 5.951220 21 C 4.706758 8.644915 10.865073 6.092302 6.946007 22 C 6.078933 9.865782 11.664264 6.971658 7.831800 23 C 6.763900 10.137578 11.256205 6.767047 7.853147 24 C 6.291255 9.239626 9.961470 5.604582 6.984678 25 C 4.976203 7.926438 9.021643 4.472567 5.981227 26 C 5.260168 2.372344 3.616783 2.351836 3.001823 27 C 6.426495 3.621316 2.344723 2.644123 3.617781 28 C 7.587601 4.074733 1.341128 4.027525 4.630728 29 C 7.819135 3.614861 2.345941 4.936182 5.113877 30 C 6.895606 2.344832 3.602873 4.786481 4.696101 31 C 5.579431 1.358923 4.057138 3.673512 3.678877 32 H 7.993318 6.950954 6.759140 4.712327 3.121943 33 H 6.840371 3.482466 4.793477 4.180927 2.135191 34 H 4.183743 4.773010 5.744414 0.973709 3.112937 35 H 2.844946 2.253081 6.207905 3.351840 4.130099 36 H 2.459720 7.191402 10.625096 6.067066 6.835554 37 H 4.432077 8.648875 11.384443 6.598480 7.217914 38 H 6.779738 10.723970 12.708908 7.995669 8.686106 39 H 7.114687 9.685057 9.807773 5.782495 7.296033 40 H 4.911844 7.314568 8.017662 3.610666 5.475839 41 H 6.580307 4.508644 2.587506 2.250825 3.716765 42 H 8.852545 4.506165 2.581160 5.977737 6.078080 43 H 7.320499 2.551361 4.504916 5.751490 5.429507 44 H 4.196409 2.288919 6.091363 3.354742 2.078626 45 H 3.532756 3.809095 6.748725 2.735434 2.036503 46 H 4.195046 4.648391 5.508153 2.566143 5.113195 47 H 3.445457 4.404582 6.596188 3.910435 5.940465 48 H 4.595111 3.503801 4.897235 3.318798 5.240260 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344784 6.324192 0.000000 9 N 8.968250 11.003355 7.624356 0.000000 10 C 1.317315 1.359067 5.620610 9.679094 0.000000 11 C 2.204088 1.315250 5.585571 11.138889 2.084753 12 C 2.426143 3.595909 3.325418 9.942570 3.463159 13 C 3.289157 4.355554 2.954964 9.974283 4.253920 14 C 4.588740 5.855031 2.475424 10.038933 5.689415 15 C 5.697834 6.848638 3.184097 10.375506 6.709025 16 C 4.671092 6.386690 1.298711 8.881521 5.931553 17 C 5.980543 8.012518 2.301881 7.754397 7.296095 18 C 5.149482 7.279605 1.380734 6.857941 6.443141 19 C 8.042804 10.145020 6.484579 1.156607 8.844322 20 C 5.487779 7.721753 2.463364 5.385440 6.688067 21 C 6.400026 8.657575 3.727738 4.825810 7.561139 22 C 7.096725 9.339825 4.870737 3.504415 8.138446 23 C 6.994399 9.175269 5.082222 2.591310 7.925657 24 C 6.163504 8.291251 4.244902 3.508566 7.089024 25 C 5.354294 7.522227 2.866260 4.830106 6.426258 26 C 4.035310 4.310323 4.421674 11.323115 4.634819 27 C 4.397684 4.343957 5.201151 11.523702 4.720563 28 C 5.483299 4.918322 6.549588 12.845048 5.573990 29 C 6.178866 5.427184 7.207823 13.912011 6.274957 30 C 5.927141 5.396182 6.671584 13.755419 6.210146 31 C 4.923237 4.860924 5.338267 12.523478 5.441574 32 H 2.097042 2.149640 6.231647 9.335327 1.080478 33 H 3.231910 2.144166 6.090717 12.101429 3.144947 34 H 3.097229 4.825683 1.979818 8.131785 4.188754 35 H 5.088358 6.133284 3.314784 10.929825 6.140260 36 H 6.853177 8.915513 3.342691 7.703651 8.157432 37 H 6.793103 9.019141 4.065598 5.629775 7.990054 38 H 7.934029 10.162726 5.829612 3.481333 8.947441 39 H 6.407069 8.399785 4.884751 3.489232 7.195559 40 H 4.939822 6.988169 2.515538 5.645365 5.981629 41 H 4.172832 4.360041 4.963713 10.738529 4.484744 42 H 7.122613 6.145886 8.282871 14.917286 7.096012 43 H 6.721963 6.096959 7.418539 14.650049 6.992122 44 H 3.258192 3.982598 4.047723 10.873870 4.127584 45 H 2.496572 4.184045 2.706051 9.111447 3.733002 46 H 5.558109 6.819842 3.003931 9.655250 6.540047 47 H 6.597063 7.853248 3.483013 10.561978 7.675530 48 H 6.056592 6.863724 4.187415 11.335416 6.923907 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334493 1.550799 0.000000 14 C 4.770531 2.548942 1.561376 0.000000 15 C 5.833712 3.914754 2.551584 1.533542 0.000000 16 C 5.428567 2.964199 2.519226 1.504763 2.480708 17 C 7.208593 4.782169 4.815571 3.914736 4.671663 18 C 6.614028 4.348081 4.261784 3.671084 4.357322 19 C 10.191540 8.873459 8.896770 8.913705 9.279547 20 C 7.281315 5.302257 5.264785 4.932396 5.493767 21 C 8.277342 6.342738 6.506317 6.140921 6.780665 22 C 9.124424 7.407543 7.565804 7.335724 7.895851 23 C 9.087024 7.585176 7.594552 7.532241 7.944884 24 C 8.185703 6.738342 6.562745 6.588094 6.884491 25 C 7.236405 5.551651 5.312961 5.228987 5.574936 26 C 3.240394 2.506113 1.523123 2.533790 3.003028 27 C 3.588870 3.563013 2.532739 3.624583 3.675320 28 C 4.245972 4.693984 3.802757 4.770296 4.680467 29 C 4.593825 5.048858 4.341791 5.120550 5.127308 30 C 4.321018 4.365818 3.838950 4.415236 4.667885 31 C 3.654609 3.092136 2.552577 3.115199 3.633719 32 H 3.127004 4.448755 5.181261 6.588323 7.550795 33 H 1.080609 2.864674 3.525245 4.844729 5.852321 34 H 4.228348 2.612883 1.929934 2.537002 3.130282 35 H 4.925147 2.758457 2.164595 1.092145 2.157140 36 H 8.140416 5.745113 5.875938 4.952005 5.670002 37 H 8.551576 6.506962 6.800561 6.305889 7.054923 38 H 9.971298 8.272024 8.529063 8.267961 8.875479 39 H 8.405996 7.187979 6.900392 7.063042 7.226866 40 H 6.671084 5.059803 4.591147 4.600688 4.799973 41 H 3.845415 3.805526 2.729191 3.872215 3.824284 42 H 5.420323 6.093609 5.424310 6.172689 6.096019 43 H 4.995657 5.041195 4.682366 5.083115 5.380577 44 H 2.757672 1.090408 2.183194 2.830085 4.241097 45 H 3.311298 1.089473 2.177594 2.737736 4.172815 46 H 5.962911 4.191641 2.756444 2.160423 1.090824 47 H 6.804433 4.716023 3.505985 2.174095 1.092176 48 H 5.817916 4.242215 2.819470 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227676 1.363744 0.000000 19 C 7.734140 6.611641 5.701354 0.000000 20 C 3.594662 2.534809 1.472624 4.228844 0.000000 21 C 4.717830 3.031816 2.501268 3.717828 1.398058 22 C 5.971161 4.407066 3.771527 2.452553 2.418330 23 C 6.316178 5.201795 4.266666 1.434707 2.794141 24 C 5.532167 4.934309 3.760147 2.454301 2.417464 25 C 4.150517 3.753975 2.484055 3.720369 1.397432 26 C 3.861534 6.242022 5.752542 10.273637 6.754814 27 C 4.881607 7.248101 6.571909 10.538451 7.387212 28 C 6.132601 8.535316 7.922266 11.879577 8.767529 29 C 6.571723 8.977682 8.550295 12.907361 9.545171 30 C 5.856535 8.192238 7.943519 12.700860 9.071466 31 C 4.511847 6.830024 6.585494 11.448785 7.735058 32 H 6.708729 7.883328 6.941308 8.596897 6.968204 33 H 5.715849 7.639382 7.176460 11.125301 7.994701 34 H 2.505674 4.245238 3.222515 7.079032 3.802273 35 H 2.120441 4.264707 4.329259 9.791342 5.697326 36 H 3.491109 1.079132 2.201896 6.600772 2.930563 37 H 4.823579 2.746440 2.724124 4.583340 2.156612 38 H 6.860738 5.074136 4.646181 2.668896 3.401940 39 H 6.173066 5.871986 4.629504 2.672212 3.400688 40 H 3.766202 4.018004 2.680110 4.594711 2.145605 41 H 4.912542 7.164010 6.314248 9.796400 6.944135 42 H 7.637149 10.045074 9.628274 13.928206 10.617634 43 H 6.489900 8.735800 8.628747 13.577602 9.831272 44 H 3.389195 5.145276 4.979020 9.790032 6.073093 45 H 2.551501 3.920295 3.492201 8.027737 4.408012 46 H 2.761945 4.796861 4.202233 8.596141 5.104582 47 H 2.690908 4.480888 4.406204 9.457246 5.600426 48 H 3.434349 5.704177 5.410979 10.255203 6.538551 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780699 2.417882 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019403 9.055866 9.010492 7.906712 6.701330 27 C 8.710581 9.615757 9.373404 8.157571 7.076357 28 C 10.091442 10.999007 10.737175 9.503201 8.444384 29 C 10.829575 11.836167 11.702584 10.526000 9.386858 30 C 10.289383 11.394219 11.422278 10.340508 9.114449 31 C 8.930723 10.057783 10.142676 9.109433 7.852658 32 H 7.748415 8.151217 7.826877 7.044520 6.582974 33 H 9.020261 9.952610 9.971079 9.051024 8.020852 34 H 5.125605 6.001293 5.830366 4.707244 3.532728 35 H 6.794491 8.060664 8.386913 7.530294 6.158585 36 H 2.929830 4.248302 5.263251 5.269898 4.273314 37 H 1.084300 2.132837 3.384504 3.864728 3.394566 38 H 2.146708 1.083867 2.151699 3.398587 3.866358 39 H 3.864562 3.398807 2.151046 1.083879 2.146604 40 H 3.387750 3.865443 3.390615 2.142934 1.082932 41 H 8.287145 9.077865 8.702669 7.433022 6.453064 42 H 11.907868 12.903868 12.743003 11.547202 10.429457 43 H 10.999863 12.156923 12.270449 11.237340 9.979064 44 H 7.031596 8.173737 8.474227 7.697845 6.476051 45 H 5.349043 6.434959 6.719225 5.996007 4.816172 46 H 6.457703 7.444855 7.324574 6.168823 4.938810 47 H 6.796296 7.952878 8.107297 7.141740 5.829082 48 H 7.839938 8.942181 8.942952 7.832042 6.550463 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375724 2.716025 2.388276 1.381738 32 H 5.611108 5.565260 6.393878 7.183403 7.219622 33 H 3.042744 3.466306 3.851865 3.895570 3.512713 34 H 3.200702 3.615456 4.999272 5.878894 5.635985 35 H 2.748392 4.026714 4.977720 5.028598 4.074113 36 H 7.296498 8.323288 9.605073 10.016843 9.187267 37 H 8.319976 9.150048 10.514229 11.136877 10.472924 38 H 10.032993 10.637612 12.021198 12.827296 12.339071 39 H 8.129673 8.196867 9.492716 10.610139 10.565939 40 H 5.882834 6.142748 7.491884 8.486166 8.306195 41 H 2.144379 1.081201 2.145029 3.400279 3.866459 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716106 3.950507 4.873472 4.922888 3.996098 45 H 3.453902 4.477315 5.691410 6.104951 5.400435 46 H 3.319555 3.663767 4.763796 5.475644 5.252280 47 H 4.012872 4.735690 5.661604 5.993370 5.440160 48 H 2.672643 3.195696 3.950223 4.277157 3.896932 31 32 33 34 35 31 C 0.000000 32 H 6.483951 0.000000 33 H 3.058022 4.158281 0.000000 34 H 4.434146 4.814100 4.817041 0.000000 35 H 2.805571 7.113620 4.799781 3.531285 0.000000 36 H 7.828615 8.693437 8.580091 5.281670 5.211909 37 H 9.094904 8.248163 9.230008 5.663417 6.806609 38 H 10.988952 8.917995 10.804143 7.026496 8.930644 39 H 9.408791 7.054944 9.294829 4.979378 8.067577 40 H 7.100221 6.208648 7.414039 2.736136 5.613563 41 H 3.363486 5.185991 4.004641 3.177903 4.516096 42 H 3.384171 7.961078 4.657992 6.930642 6.036838 43 H 2.129966 8.021384 4.066510 6.552396 4.538959 44 H 2.769747 5.161916 2.731063 3.613377 2.597064 45 H 4.082215 4.579204 3.808982 2.518552 3.043961 46 H 4.256903 7.273135 6.134717 2.689264 3.057135 47 H 4.447998 8.510536 6.798307 3.945986 2.525968 48 H 3.098757 7.810733 5.669980 3.788968 2.475726 36 37 38 39 40 36 H 0.000000 37 H 2.316732 0.000000 38 H 4.714131 2.460135 0.000000 39 H 6.282407 4.948541 4.291517 0.000000 40 H 4.739747 4.288341 4.949277 2.474889 0.000000 41 H 8.239559 8.838525 10.122289 7.367896 5.472416 42 H 11.080171 12.219754 13.899424 11.591262 9.509674 43 H 9.681044 11.097911 13.068762 11.517235 9.215208 44 H 6.043336 7.052971 8.983004 8.205722 6.032024 45 H 4.831163 5.465681 7.258902 6.560961 4.499980 46 H 5.806001 6.889756 8.470733 6.395643 4.056819 47 H 5.370635 6.979124 8.883921 7.560654 5.167496 48 H 6.700212 8.116084 9.932190 8.098376 5.710635 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441456 5.919369 4.469383 0.000000 45 H 4.560391 7.160309 6.041317 1.774007 0.000000 46 H 3.499767 6.437000 6.087603 4.752849 4.375519 47 H 4.900836 6.914255 6.022176 4.939787 4.826471 48 H 3.547581 5.178794 4.598596 4.434787 4.737020 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338054 0.0735402 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1357189459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0946123700 Hartrees. 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-44707.chk" B after Tr= -0.000014 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000226 -0.000000181 2 9 0.000000091 -0.000000154 -0.000000162 3 9 0.000000371 0.000000334 0.000000176 4 8 0.000000092 0.000000341 0.000000002 5 7 -0.000000410 0.000000532 -0.000000174 6 7 0.000000145 -0.000000165 0.000000330 7 7 -0.000000470 0.000000512 0.000000348 8 7 -0.000000133 0.000000025 -0.000000308 9 7 -0.000000152 0.000000096 0.000000190 10 6 -0.000000348 0.000000127 0.000000334 11 6 -0.000000063 -0.000000131 0.000000193 12 6 -0.000000270 -0.000000028 -0.000000016 13 6 0.000000228 -0.000000129 0.000000086 14 6 -0.000000001 -0.000000247 -0.000000092 15 6 0.000000267 -0.000000051 -0.000000179 16 6 0.000000068 -0.000000243 -0.000000302 17 6 -0.000000061 -0.000000366 -0.000000208 18 6 -0.000000168 -0.000000210 0.000000098 19 6 -0.000000075 0.000000045 0.000000144 20 6 -0.000000163 -0.000000062 0.000000003 21 6 -0.000000172 -0.000000120 -0.000000100 22 6 -0.000000345 -0.000000103 -0.000000055 23 6 -0.000000096 -0.000000023 0.000000101 24 6 0.000000072 0.000000084 0.000000051 25 6 -0.000000031 -0.000000022 -0.000000053 26 6 0.000000074 0.000000096 0.000000002 27 6 0.000000276 0.000000136 0.000000028 28 6 0.000000288 0.000000181 0.000000049 29 6 0.000000255 0.000000190 0.000000038 30 6 0.000000152 0.000000041 -0.000000014 31 6 -0.000000065 0.000000015 -0.000000014 32 1 -0.000000259 0.000000285 0.000000377 33 1 -0.000000164 0.000000104 0.000000240 34 1 -0.000000016 0.000000005 0.000000020 35 1 0.000000149 -0.000000172 -0.000000195 36 1 -0.000000115 -0.000000347 -0.000000314 37 1 -0.000000236 -0.000000312 -0.000000181 38 1 -0.000000294 -0.000000191 -0.000000033 39 1 0.000000103 0.000000171 0.000000118 40 1 0.000000111 0.000000096 -0.000000020 41 1 0.000000246 0.000000187 0.000000168 42 1 0.000000290 0.000000181 0.000000079 43 1 0.000000167 -0.000000043 -0.000000064 44 1 -0.000000207 -0.000000128 0.000000062 45 1 -0.000000140 -0.000000069 0.000000020 46 1 0.000000345 -0.000000007 -0.000000159 47 1 0.000000365 -0.000000163 -0.000000227 48 1 0.000000323 -0.000000072 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000532 RMS 0.000000198 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 0.000000076 Search for a local minimum. Step number 21 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 DE= -1.50D-11 DEPred=-1.30D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 5.98D-05 DXMaxT set to 9.88D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 -1 0 0 1 1 0 1 1 0 0 ITU= 0 Eigenvalues --- 0.00128 0.00237 0.00411 0.00548 0.00689 Eigenvalues --- 0.01039 0.01098 0.01332 0.01498 0.01630 Eigenvalues --- 0.01818 0.01905 0.02088 0.02101 0.02136 Eigenvalues --- 0.02176 0.02188 0.02213 0.02217 0.02223 Eigenvalues --- 0.02229 0.02239 0.02253 0.02262 0.02270 Eigenvalues --- 0.02284 0.02299 0.02302 0.02308 0.02449 Eigenvalues --- 0.02484 0.02536 0.03216 0.03607 0.04521 Eigenvalues --- 0.04877 0.05170 0.05408 0.05544 0.05631 Eigenvalues --- 0.05872 0.05938 0.06397 0.07046 0.07290 Eigenvalues --- 0.07680 0.07985 0.08362 0.09750 0.13142 Eigenvalues --- 0.14827 0.15725 0.15946 0.15974 0.15999 Eigenvalues --- 0.16000 0.16003 0.16005 0.16007 0.16009 Eigenvalues --- 0.16041 0.16107 0.16188 0.17705 0.18102 Eigenvalues --- 0.19362 0.20555 0.21810 0.22013 0.22439 Eigenvalues --- 0.22795 0.22961 0.23516 0.23811 0.23844 Eigenvalues --- 0.24005 0.24241 0.24671 0.24911 0.25003 Eigenvalues --- 0.25092 0.25567 0.25725 0.25940 0.26058 Eigenvalues --- 0.27280 0.28739 0.29501 0.30441 0.31095 Eigenvalues --- 0.32624 0.33388 0.34356 0.34628 0.34699 Eigenvalues --- 0.34747 0.35033 0.35178 0.35442 0.35509 Eigenvalues --- 0.35536 0.35554 0.35595 0.35617 0.35714 Eigenvalues --- 0.35894 0.36034 0.36119 0.36176 0.37986 Eigenvalues --- 0.39577 0.40244 0.41406 0.42250 0.43031 Eigenvalues --- 0.43508 0.45556 0.46113 0.46304 0.46556 Eigenvalues --- 0.46991 0.47113 0.47490 0.47953 0.48258 Eigenvalues --- 0.48605 0.49141 0.50143 0.51116 0.53075 Eigenvalues --- 0.53376 0.53498 0.54380 0.56910 0.58676 Eigenvalues --- 0.62565 0.64316 1.30018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-6.42260627D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27529415D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 0.00000 0.00000 3.28311 R2 3.25236 -0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 -0.00000 0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 0.00000 0.00000 0.00000 2.53436 R5 2.65095 -0.00000 0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 0.00000 0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 0.00000 0.00000 0.00000 0.00000 2.55414 R8 2.54570 -0.00000 0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 0.00000 0.00000 0.00000 0.00000 2.72666 R10 2.48936 -0.00000 0.00000 -0.00000 -0.00000 2.48936 R11 2.56827 0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 -0.00000 0.00000 0.00000 0.00000 2.48546 R13 2.45421 -0.00000 0.00000 -0.00000 -0.00000 2.45421 R14 2.60921 0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.93059 -0.00000 0.00000 0.00000 0.00000 2.93059 R19 2.06057 -0.00000 0.00000 0.00000 0.00000 2.06057 R20 2.05881 0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95057 0.00000 0.00000 0.00000 0.00000 2.95057 R22 2.87829 0.00000 0.00000 0.00000 0.00000 2.87829 R23 2.89797 0.00000 0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 0.00000 0.00000 0.00000 0.00000 2.84359 R25 2.06386 -0.00000 0.00000 0.00000 0.00000 2.06386 R26 2.06136 0.00000 0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 0.00000 0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 -0.00000 0.00000 0.00000 0.00000 2.57710 R30 2.03926 -0.00000 0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 0.00000 0.00000 0.00000 0.00000 2.78286 R32 2.71120 0.00000 0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 -0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R35 2.61441 -0.00000 0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 -0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 0.00000 0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 0.00000 0.00000 -0.00000 -0.00000 2.63929 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R41 2.04824 0.00000 0.00000 -0.00000 -0.00000 2.04824 R42 2.04645 0.00000 0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63054 0.00000 0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 0.00000 0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R47 2.61484 0.00000 0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 0.00000 0.00000 0.00000 0.00000 2.62515 R49 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 0.00000 0.00000 -0.00000 -0.00000 1.55983 A2 1.87130 -0.00000 0.00000 -0.00000 -0.00000 1.87130 A3 1.91139 -0.00000 0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 -0.00000 0.00000 -0.00000 -0.00000 2.10248 A5 2.26616 0.00000 0.00000 0.00000 0.00000 2.26616 A6 1.78736 -0.00000 0.00000 -0.00000 -0.00000 1.78736 A7 1.78767 0.00000 0.00000 -0.00000 -0.00000 1.78767 A8 1.96260 0.00000 0.00000 0.00000 0.00000 1.96260 A9 2.00995 0.00000 0.00000 0.00000 0.00000 2.00995 A10 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A11 2.14956 -0.00000 0.00000 -0.00000 -0.00000 2.14956 A12 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A13 2.14303 -0.00000 0.00000 -0.00000 -0.00000 2.14303 A14 2.21180 -0.00000 0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 -0.00000 0.00000 -0.00000 -0.00000 1.95291 A16 1.91093 0.00000 0.00000 -0.00000 -0.00000 1.91093 A17 1.85398 0.00000 0.00000 0.00000 0.00000 1.85398 A18 1.92479 0.00000 0.00000 0.00000 0.00000 1.92479 A19 1.91806 -0.00000 0.00000 0.00000 0.00000 1.91806 A20 1.90135 -0.00000 0.00000 -0.00000 -0.00000 1.90135 A21 1.91807 -0.00000 0.00000 0.00000 0.00000 1.91807 A22 1.92542 0.00000 0.00000 -0.00000 -0.00000 1.92542 A23 1.86601 -0.00000 0.00000 -0.00000 -0.00000 1.86601 A24 1.91940 -0.00000 0.00000 0.00000 0.00000 1.91940 A25 1.90637 0.00000 0.00000 -0.00000 -0.00000 1.90637 A26 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A27 1.93838 -0.00000 0.00000 -0.00000 -0.00000 1.93838 A28 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A29 1.88523 0.00000 0.00000 -0.00000 -0.00000 1.88523 A30 1.91050 0.00000 0.00000 -0.00000 -0.00000 1.91050 A31 1.90815 0.00000 0.00000 0.00000 0.00000 1.90815 A32 1.89248 -0.00000 0.00000 0.00000 0.00000 1.89248 A33 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A34 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A35 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A36 1.90149 0.00000 0.00000 0.00000 0.00000 1.90149 A37 1.89358 -0.00000 0.00000 -0.00000 -0.00000 1.89358 A38 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A39 1.98376 -0.00000 0.00000 -0.00000 -0.00000 1.98376 A40 2.13780 -0.00000 0.00000 0.00000 0.00000 2.13780 A41 2.16148 0.00000 0.00000 -0.00000 -0.00000 2.16148 A42 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A43 2.11514 0.00000 0.00000 -0.00000 -0.00000 2.11514 A44 2.23918 0.00000 0.00000 0.00000 0.00000 2.23918 A45 1.98988 -0.00000 0.00000 -0.00000 -0.00000 1.98988 A46 2.08302 0.00000 0.00000 -0.00000 -0.00000 2.08302 A47 2.21023 -0.00000 0.00000 0.00000 0.00000 2.21023 A48 2.11537 -0.00000 0.00000 0.00000 0.00000 2.11537 A49 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A50 2.07588 -0.00000 0.00000 -0.00000 -0.00000 2.07588 A51 2.10804 0.00000 0.00000 0.00000 0.00000 2.10804 A52 2.09622 -0.00000 0.00000 0.00000 0.00000 2.09622 A53 2.07874 -0.00000 0.00000 -0.00000 -0.00000 2.07874 A54 2.09142 0.00000 0.00000 0.00000 0.00000 2.09142 A55 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A56 2.08960 -0.00000 0.00000 0.00000 0.00000 2.08960 A57 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A58 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A59 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A60 2.09290 -0.00000 0.00000 0.00000 0.00000 2.09290 A61 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A62 2.10055 0.00000 0.00000 -0.00000 -0.00000 2.10055 A63 2.10640 -0.00000 0.00000 0.00000 0.00000 2.10640 A64 2.08099 0.00000 0.00000 0.00000 0.00000 2.08099 A65 2.09578 0.00000 0.00000 -0.00000 -0.00000 2.09578 A66 2.10508 -0.00000 0.00000 0.00000 0.00000 2.10508 A67 2.13234 0.00000 0.00000 -0.00000 -0.00000 2.13234 A68 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 A69 2.09118 0.00000 0.00000 -0.00000 -0.00000 2.09118 A70 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A71 2.10194 0.00000 0.00000 0.00000 0.00000 2.10194 A72 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 A73 2.07411 0.00000 0.00000 -0.00000 -0.00000 2.07411 A74 2.13734 -0.00000 0.00000 -0.00000 -0.00000 2.13734 A75 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 A76 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09257 A77 2.12621 -0.00000 0.00000 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3.13155 0.00000 0.00000 -0.00000 -0.00000 3.13155 D12 -3.06600 -0.00000 0.00000 -0.00000 -0.00000 -3.06600 D13 0.07666 0.00000 0.00000 -0.00000 -0.00000 0.07666 D14 -1.59053 0.00000 0.00000 0.00000 0.00000 -1.59052 D15 2.55319 0.00000 0.00000 0.00000 0.00000 2.55319 D16 0.50264 0.00000 0.00000 0.00000 0.00000 0.50264 D17 1.45623 0.00000 0.00000 0.00000 0.00000 1.45624 D18 -0.68324 0.00000 0.00000 0.00000 0.00000 -0.68323 D19 -2.73379 0.00000 0.00000 0.00000 0.00000 -2.73378 D20 -0.00429 0.00000 0.00000 -0.00000 -0.00000 -0.00429 D21 3.13073 -0.00000 0.00000 0.00000 0.00000 3.13073 D22 -0.00208 -0.00000 0.00000 0.00000 0.00000 -0.00208 D23 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D24 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D25 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D26 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D27 -3.13030 -0.00000 0.00000 -0.00000 -0.00000 -3.13030 D28 0.01278 0.00000 0.00000 0.00000 0.00000 0.01278 D29 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D30 0.88828 -0.00000 0.00000 -0.00000 -0.00000 0.88828 D31 3.01117 0.00000 0.00000 -0.00000 -0.00000 3.01116 D32 -1.15369 0.00000 0.00000 -0.00000 -0.00000 -1.15369 D33 3.01984 0.00000 0.00000 -0.00000 -0.00000 3.01983 D34 -1.14046 0.00000 0.00000 -0.00000 -0.00000 -1.14047 D35 0.97787 0.00000 0.00000 -0.00000 -0.00000 0.97787 D36 -1.16694 0.00000 0.00000 -0.00000 -0.00000 -1.16694 D37 0.95595 0.00000 0.00000 -0.00000 -0.00000 0.95595 D38 3.07428 0.00000 0.00000 -0.00000 -0.00000 3.07428 D39 -1.01743 0.00000 0.00000 0.00000 0.00000 -1.01743 D40 1.10609 0.00000 0.00000 0.00000 0.00000 1.10609 D41 -3.10976 0.00000 0.00000 0.00000 0.00000 -3.10976 D42 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13592 D43 -1.01241 0.00000 0.00000 0.00000 0.00000 -1.01240 D44 1.05493 0.00000 0.00000 0.00000 0.00000 1.05493 D45 1.04181 -0.00000 0.00000 0.00000 0.00000 1.04181 D46 -3.11786 0.00000 0.00000 0.00000 0.00000 -3.11786 D47 -1.05052 -0.00000 0.00000 0.00000 0.00000 -1.05052 D48 -0.03146 0.00000 0.00000 0.00000 0.00000 -0.03146 D49 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13954 D50 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04319 D51 -1.06490 -0.00000 0.00000 0.00000 0.00000 -1.06490 D52 -2.12678 0.00000 0.00000 0.00000 0.00000 -2.12678 D53 1.04832 0.00000 0.00000 0.00000 0.00000 1.04832 D54 0.99091 0.00000 0.00000 -0.00001 -0.00001 0.99091 D55 3.08911 0.00000 0.00000 -0.00001 -0.00001 3.08910 D56 -1.09655 0.00000 0.00000 -0.00001 -0.00001 -1.09656 D57 -1.14296 -0.00000 0.00000 -0.00001 -0.00001 -1.14297 D58 0.95523 -0.00000 0.00000 -0.00001 -0.00001 0.95522 D59 3.05276 -0.00000 0.00000 -0.00001 -0.00001 3.05275 D60 3.06955 -0.00000 0.00000 -0.00001 -0.00001 3.06954 D61 -1.11545 -0.00000 0.00000 -0.00001 -0.00001 -1.11545 D62 0.98208 -0.00000 0.00000 -0.00001 -0.00001 0.98208 D63 2.39220 0.00000 0.00000 -0.00000 -0.00000 2.39219 D64 -0.76856 0.00000 0.00000 -0.00000 -0.00000 -0.76857 D65 -1.75109 0.00000 0.00000 -0.00000 -0.00000 -1.75109 D66 1.37134 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-0.00000 -3.13739 D85 0.00666 0.00000 0.00000 -0.00000 -0.00000 0.00666 D86 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D87 -3.11429 0.00000 0.00000 -0.00000 -0.00000 -3.11429 D88 0.01750 -0.00000 0.00000 -0.00000 -0.00000 0.01750 D89 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D90 0.00251 -0.00000 0.00000 -0.00000 -0.00000 0.00251 D91 0.00926 -0.00000 0.00000 -0.00000 -0.00000 0.00926 D92 -3.12935 -0.00000 0.00000 -0.00000 -0.00000 -3.12935 D93 3.13895 -0.00000 0.00000 0.00000 0.00000 3.13895 D94 -0.00106 -0.00000 0.00000 0.00000 0.00000 -0.00106 D95 -0.00562 -0.00000 0.00000 0.00000 0.00000 -0.00562 D96 3.13755 -0.00000 0.00000 0.00000 0.00000 3.13755 D97 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D98 -3.13678 -0.00000 0.00000 0.00000 0.00000 -3.13678 D99 3.13962 0.00000 0.00000 0.00000 0.00000 3.13962 D100 0.00323 -0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.11103 -0.00000 0.00000 -0.00000 -0.00000 -3.11103 D102 0.01924 -0.00000 0.00000 -0.00000 -0.00000 0.01924 D103 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D104 3.12895 0.00000 0.00000 0.00000 0.00000 3.12895 D105 -0.02425 0.00000 0.00000 0.00000 0.00000 -0.02425 D106 3.10847 -0.00000 0.00000 0.00000 0.00000 3.10847 D107 -3.13342 -0.00000 0.00000 -0.00000 -0.00000 -3.13342 D108 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D109 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D110 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D111 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D112 -3.12774 -0.00000 0.00000 -0.00000 -0.00000 -3.12774 D113 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D114 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D115 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D116 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D117 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D121 3.13450 -0.00000 0.00000 0.00000 0.00000 3.13450 D122 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D123 -0.00727 -0.00000 0.00000 0.00000 0.00000 -0.00727 D124 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.922174D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003739 7.876433 6.631062 2 9 0 -2.037029 10.799001 2.860010 3 9 0 2.342037 9.517090 -0.057523 4 8 0 1.068424 8.394027 4.422432 5 7 0 1.132547 11.116133 5.112579 6 7 0 2.111670 10.809760 5.992500 7 7 0 2.806427 12.409973 4.556741 8 7 0 -0.505584 7.375478 6.475039 9 7 0 3.789922 4.382546 12.017762 10 6 0 3.088123 11.611677 5.619961 11 6 0 1.571726 12.064855 4.262992 12 6 0 -0.112513 10.386967 5.120474 13 6 0 -0.073894 9.166390 4.164608 14 6 0 -1.363314 8.305010 4.347131 15 6 0 -1.347243 7.085123 3.417955 16 6 0 -1.492531 7.846435 5.774480 17 6 0 -2.215675 7.206372 8.006590 18 6 0 -0.890188 7.013057 7.750639 19 6 0 3.003272 4.831764 11.298649 20 6 0 0.112413 6.461186 8.677381 21 6 0 -0.129298 6.399441 10.053001 22 6 0 0.812336 5.864666 10.914028 23 6 0 2.024266 5.386447 10.408561 24 6 0 2.280164 5.453452 9.037187 25 6 0 1.330329 5.986894 8.182870 26 6 0 0.038754 9.658137 2.727458 27 6 0 1.154982 9.346383 1.957293 28 6 0 1.257102 9.832165 0.665157 29 6 0 0.283155 10.631432 0.093083 30 6 0 -0.835670 10.950812 0.852045 31 6 0 -0.934597 10.461794 2.140561 32 1 0 4.037354 11.627548 6.135850 33 1 0 0.962409 12.462211 3.463893 34 1 0 0.964553 8.014197 5.312966 35 1 0 -2.224916 8.931476 4.106376 36 1 0 -2.763546 6.975278 8.907122 37 1 0 -1.054870 6.790396 10.460650 38 1 0 0.620422 5.822169 11.979923 39 1 0 3.222268 5.085473 8.647538 40 1 0 1.524128 6.036053 7.118554 41 1 0 1.941956 8.734669 2.376187 42 1 0 0.407185 10.991380 -0.920775 43 1 0 -1.632928 11.572217 0.462452 44 1 0 -0.928012 11.056620 4.845672 45 1 0 -0.261648 10.050335 6.145846 46 1 0 -0.449629 6.493857 3.603939 47 1 0 -2.225857 6.459172 3.588455 48 1 0 -1.344603 7.399057 2.372610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867933 0.000000 3 F 8.718156 5.415858 0.000000 4 O 4.661380 4.227162 4.790966 0.000000 5 N 5.469032 3.901391 5.545247 2.808963 0.000000 6 N 5.931237 5.198491 6.190867 3.064186 1.351594 7 N 7.655966 5.378958 5.465882 4.377958 2.187431 8 N 2.552661 5.209056 7.441090 2.779953 4.304912 9 N 9.347599 12.609071 13.201228 9.010414 10.004218 10 C 7.217005 5.877495 6.097357 3.983281 2.080211 11 C 6.639693 4.073556 5.074577 3.708600 1.347127 12 C 4.116290 2.997203 5.795960 2.419439 1.442886 13 C 4.041210 2.867279 4.877100 1.402822 2.481057 14 C 2.844471 2.980841 5.882154 2.434532 3.836358 15 C 3.700569 3.818376 5.621761 2.925347 5.026942 16 C 1.737349 4.184287 7.176856 2.947267 4.245006 17 C 1.721076 6.279027 9.546836 5.004200 5.905262 18 C 2.542827 6.290220 8.813901 4.101244 5.280724 19 C 8.193934 11.498833 12.302526 7.982212 9.014453 20 C 3.987574 7.568259 9.518840 4.770160 5.951220 21 C 4.706759 8.644922 10.865078 6.092308 6.946021 22 C 6.078934 9.865787 11.664267 6.971662 7.831810 23 C 6.763901 10.137577 11.256202 6.767045 7.853145 24 C 6.291256 9.239619 9.961462 5.604574 6.984663 25 C 4.976205 7.926431 9.021635 4.472558 5.981211 26 C 5.260168 2.372344 3.616783 2.351836 3.001822 27 C 6.426494 3.621316 2.344723 2.644123 3.617782 28 C 7.587601 4.074733 1.341128 4.027525 4.630729 29 C 7.819135 3.614861 2.345941 4.936182 5.113878 30 C 6.895606 2.344832 3.602873 4.786480 4.696101 31 C 5.579431 1.358923 4.057138 3.673512 3.678877 32 H 7.993315 6.950953 6.759142 4.712324 3.121944 33 H 6.840369 3.482466 4.793484 4.180928 2.135191 34 H 4.183742 4.773009 5.744414 0.973709 3.112937 35 H 2.844947 2.253082 6.207903 3.351840 4.130100 36 H 2.459720 7.191401 10.625095 6.067066 6.835552 37 H 4.432077 8.648889 11.384454 6.598491 7.217940 38 H 6.779739 10.723979 12.708914 7.995675 8.686123 39 H 7.114689 9.685045 9.807758 5.782481 7.296007 40 H 4.911846 7.314555 8.017648 3.610648 5.475809 41 H 6.580306 4.508644 2.587507 2.250825 3.716766 42 H 8.852544 4.506165 2.581160 5.977737 6.078081 43 H 7.320498 2.551362 4.504916 5.751490 5.429507 44 H 4.196409 2.288917 6.091363 3.354742 2.078626 45 H 3.532753 3.809094 6.748727 2.735435 2.036503 46 H 4.195053 4.648390 5.508143 2.566138 5.113190 47 H 3.445459 4.404589 6.596187 3.910431 5.940464 48 H 4.595111 3.503803 4.897237 3.318801 5.240263 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344784 6.324193 0.000000 9 N 8.968244 11.003349 7.624355 0.000000 10 C 1.317314 1.359067 5.620611 9.679087 0.000000 11 C 2.204088 1.315250 5.585573 11.138884 2.084753 12 C 2.426144 3.595909 3.325420 9.942568 3.463159 13 C 3.289155 4.355554 2.954965 9.974281 4.253920 14 C 4.588739 5.855032 2.475424 10.038932 5.689414 15 C 5.697831 6.848638 3.184095 10.375503 6.709023 16 C 4.671091 6.386690 1.298710 8.881521 5.931553 17 C 5.980541 8.012517 2.301881 7.754399 7.296094 18 C 5.149481 7.279605 1.380734 6.857941 6.443141 19 C 8.042798 10.145015 6.484578 1.156607 8.844316 20 C 5.487779 7.721752 2.463364 5.385440 6.688067 21 C 6.400041 8.657589 3.727740 4.825810 7.561154 22 C 7.096736 9.339837 4.870738 3.504415 8.138458 23 C 6.994395 9.175265 5.082221 2.591310 7.925653 24 C 6.163484 8.291232 4.244900 3.508567 7.089003 25 C 5.354274 7.522208 2.866257 4.830107 6.426237 26 C 4.035308 4.310324 4.421674 11.323113 4.634818 27 C 4.397683 4.343960 5.201151 11.523698 4.720564 28 C 5.483298 4.918326 6.549588 12.845045 5.573992 29 C 6.178866 5.427187 7.207823 13.912008 6.274958 30 C 5.927140 5.396184 6.671585 13.755416 6.210146 31 C 4.923236 4.860925 5.338268 12.523476 5.441574 32 H 2.097042 2.149640 6.231648 9.335318 1.080478 33 H 3.231910 2.144166 6.090719 12.101425 3.144947 34 H 3.097226 4.825683 1.979818 8.131783 4.188754 35 H 5.088358 6.133285 3.314785 10.929825 6.140260 36 H 6.853175 8.915510 3.342691 7.703654 8.157430 37 H 6.793131 9.019168 4.065603 5.629774 7.990082 38 H 7.934048 10.162746 5.829614 3.481333 8.947462 39 H 6.407036 8.399753 4.884747 3.489233 7.195524 40 H 4.939786 6.988136 2.515532 5.645365 5.981593 41 H 4.172831 4.360045 4.963712 10.738525 4.484746 42 H 7.122613 6.145889 8.282871 14.917283 7.096014 43 H 6.721963 6.096959 7.418539 14.650047 6.992122 44 H 3.258193 3.982598 4.047726 10.873869 4.127584 45 H 2.496574 4.184045 2.706055 9.111446 3.733003 46 H 5.558101 6.819836 3.003932 9.655250 6.540040 47 H 6.597059 7.853248 3.483005 10.561969 7.675527 48 H 6.056593 6.863729 4.187415 11.335416 6.923910 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334493 1.550799 0.000000 14 C 4.770532 2.548942 1.561376 0.000000 15 C 5.833713 3.914754 2.551584 1.533541 0.000000 16 C 5.428567 2.964200 2.519226 1.504764 2.480708 17 C 7.208591 4.782169 4.815571 3.914737 4.671664 18 C 6.614029 4.348082 4.261784 3.671084 4.357321 19 C 10.191536 8.873457 8.896768 8.913703 9.279544 20 C 7.281315 5.302258 5.264785 4.932395 5.493765 21 C 8.277355 6.342750 6.506324 6.140923 6.780662 22 C 9.124435 7.407552 7.565809 7.335726 7.895848 23 C 9.087021 7.585176 7.594550 7.532240 7.944881 24 C 8.185687 6.738332 6.562737 6.588090 6.884490 25 C 7.236389 5.551640 5.312953 5.228983 5.574936 26 C 3.240395 2.506113 1.523124 2.533790 3.003028 27 C 3.588873 3.563014 2.532740 3.624582 3.675318 28 C 4.245976 4.693985 3.802757 4.770295 4.680465 29 C 4.593828 5.048859 4.341791 5.120549 5.127308 30 C 4.321019 4.365818 3.838950 4.415236 4.667886 31 C 3.654610 3.092135 2.552577 3.115200 3.633720 32 H 3.127004 4.448756 5.181260 6.588322 7.550793 33 H 1.080609 2.864673 3.525246 4.844731 5.852323 34 H 4.228349 2.612883 1.929934 2.537001 3.130279 35 H 4.925148 2.758459 2.164595 1.092145 2.157140 36 H 8.140413 5.745112 5.875938 4.952005 5.670003 37 H 8.551602 6.506984 6.800574 6.305895 7.054920 38 H 9.971316 8.272039 8.529071 8.267964 8.875475 39 H 8.405969 7.187961 6.900379 7.063036 7.226865 40 H 6.671054 5.059780 4.591131 4.600682 4.799974 41 H 3.845419 3.805528 2.729191 3.872213 3.824280 42 H 5.420326 6.093610 5.424310 6.172688 6.096018 43 H 4.995658 5.041195 4.682366 5.083116 5.380579 44 H 2.757671 1.090408 2.183194 2.830087 4.241099 45 H 3.311298 1.089473 2.177594 2.737737 4.172816 46 H 5.962906 4.191638 2.756440 2.160423 1.090824 47 H 6.804434 4.716023 3.505985 2.174094 1.092176 48 H 5.817921 4.242218 2.819473 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227676 1.363744 0.000000 19 C 7.734140 6.611643 5.701354 0.000000 20 C 3.594662 2.534809 1.472624 4.228844 0.000000 21 C 4.717832 3.031815 2.501269 3.717828 1.398058 22 C 5.971163 4.407066 3.771528 2.452553 2.418330 23 C 6.316178 5.201797 4.266667 1.434706 2.794142 24 C 5.532165 4.934311 3.760147 2.454301 2.417464 25 C 4.150515 3.753978 2.484055 3.720368 1.397432 26 C 3.861534 6.242022 5.752542 10.273634 6.754814 27 C 4.881606 7.248100 6.571909 10.538448 7.387212 28 C 6.132601 8.535315 7.922265 11.879574 8.767529 29 C 6.571723 8.977682 8.550295 12.907358 9.545171 30 C 5.856535 8.192238 7.943519 12.700857 9.071466 31 C 4.511847 6.830024 6.585495 11.448783 7.735058 32 H 6.708729 7.883326 6.941307 8.596889 6.968203 33 H 5.715849 7.639382 7.176461 11.125297 7.994702 34 H 2.505674 4.245238 3.222515 7.079030 3.802273 35 H 2.120442 4.264708 4.329259 9.791342 5.697327 36 H 3.491109 1.079132 2.201897 6.600775 2.930565 37 H 4.823583 2.746437 2.724125 4.583339 2.156612 38 H 6.860740 5.074135 4.646181 2.668896 3.401940 39 H 6.173063 5.871989 4.629504 2.672212 3.400688 40 H 3.766198 4.018007 2.680110 4.594711 2.145605 41 H 4.912541 7.164009 6.314248 9.796396 6.944134 42 H 7.637148 10.045074 9.628274 13.928203 10.617634 43 H 6.489900 8.735801 8.628747 13.577600 9.831273 44 H 3.389197 5.145277 4.979023 9.790032 6.073096 45 H 2.551502 3.920295 3.492203 8.027737 4.408014 46 H 2.761948 4.796867 4.202236 8.596141 5.104584 47 H 2.690905 4.480884 4.406197 9.457237 5.600418 48 H 3.434349 5.704176 5.410979 10.255203 6.538551 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019409 9.055871 9.010490 7.906704 6.701322 27 C 8.710587 9.615761 9.373402 8.157563 7.076349 28 C 10.091448 10.999011 10.737172 9.503192 8.444376 29 C 10.829581 11.836171 11.702582 10.525992 9.386850 30 C 10.289390 11.394224 11.422276 10.340500 9.114441 31 C 8.930729 10.057788 10.142674 9.109425 7.852650 32 H 7.748430 8.151229 7.826872 7.044496 6.582952 33 H 9.020274 9.952620 9.971077 9.051010 8.020837 34 H 5.125611 6.001297 5.830365 4.707236 3.532719 35 H 6.794495 8.060668 8.386913 7.530292 6.158582 36 H 2.929827 4.248302 5.263254 5.269903 4.273319 37 H 1.084300 2.132836 3.384504 3.864728 3.394566 38 H 2.146708 1.083867 2.151699 3.398587 3.866357 39 H 3.864562 3.398807 2.151045 1.083879 2.146604 40 H 3.387750 3.865442 3.390615 2.142934 1.082932 41 H 8.287150 9.077868 8.702666 7.433013 6.453055 42 H 11.907874 12.903872 12.743000 11.547194 10.429449 43 H 10.999870 12.156929 12.270448 11.237333 9.979057 44 H 7.031609 8.173747 8.474227 7.697836 6.476041 45 H 5.349056 6.434970 6.719226 5.995998 4.816162 46 H 6.457703 7.444854 7.324575 6.168825 4.938813 47 H 6.796284 7.952866 8.107288 7.141735 5.829078 48 H 7.839937 8.942180 8.942952 7.832043 6.550465 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375724 2.716025 2.388276 1.381738 32 H 5.611107 5.565260 6.393879 7.183404 7.219621 33 H 3.042747 3.466311 3.851871 3.895575 3.512715 34 H 3.200702 3.615455 4.999272 5.878894 5.635985 35 H 2.748391 4.026712 4.977718 5.028597 4.074113 36 H 7.296498 8.323288 9.605072 10.016843 9.187266 37 H 8.319989 9.150060 10.514241 11.136890 10.472937 38 H 10.033001 10.637619 12.021205 12.827304 12.339079 39 H 8.129660 8.196853 9.492701 10.610125 10.565926 40 H 5.882819 6.142733 7.491870 8.486152 8.306182 41 H 2.144379 1.081201 2.145029 3.400279 3.866459 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716105 3.950507 4.873472 4.922887 3.996096 45 H 3.453903 4.477317 5.691411 6.104951 5.400435 46 H 3.319549 3.663758 4.763787 5.475638 5.252276 47 H 4.012874 4.735689 5.661604 5.993373 5.440165 48 H 2.672647 3.195699 3.950226 4.277159 3.896935 31 32 33 34 35 31 C 0.000000 32 H 6.483950 0.000000 33 H 3.058024 4.158281 0.000000 34 H 4.434146 4.814099 4.817042 0.000000 35 H 2.805571 7.113620 4.799783 3.531285 0.000000 36 H 7.828615 8.693435 8.580089 5.281670 5.211909 37 H 9.094917 8.248193 9.230033 5.663428 6.806617 38 H 10.988961 8.918018 10.804160 7.026502 8.930649 39 H 9.408778 7.054905 9.294805 4.979365 8.067571 40 H 7.100207 6.208610 7.414013 2.736116 5.613557 41 H 3.363486 5.185992 4.004646 3.177902 4.516094 42 H 3.384171 7.961080 4.657997 6.930641 6.036837 43 H 2.129966 8.021384 4.066512 6.552396 4.538959 44 H 2.769746 5.161916 2.731061 3.613378 2.597067 45 H 4.082214 4.579205 3.808981 2.518555 3.043962 46 H 4.256899 7.273127 6.134714 2.689260 3.057135 47 H 4.448004 8.510532 6.798311 3.945980 2.525971 48 H 3.098760 7.810735 5.669986 3.788970 2.475723 36 37 38 39 40 36 H 0.000000 37 H 2.316722 0.000000 38 H 4.714128 2.460134 0.000000 39 H 6.282413 4.948540 4.291516 0.000000 40 H 4.739754 4.288341 4.949277 2.474889 0.000000 41 H 8.239558 8.838535 10.122295 7.367881 5.472399 42 H 11.080170 12.219767 13.899432 11.591248 9.509660 43 H 9.681044 11.097924 13.068771 11.517222 9.215195 44 H 6.043336 7.052995 8.983021 8.205706 6.032005 45 H 4.831161 5.465705 7.258918 6.560945 4.499958 46 H 5.806008 6.889756 8.470731 6.395645 4.056825 47 H 5.370632 6.979110 8.883907 7.560651 5.167496 48 H 6.700212 8.116084 9.932189 8.098377 5.710638 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441456 5.919368 4.469381 0.000000 45 H 4.560393 7.160310 6.041316 1.774007 0.000000 46 H 3.499756 6.436992 6.087600 4.752847 4.375519 47 H 4.900831 6.914259 6.022183 4.939790 4.826471 48 H 3.547583 5.178796 4.598598 4.434790 4.737023 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338054 0.0735402 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1358484537 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0947418741 Hartrees. 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-44707.chk" B after Tr= -0.000017 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000049 -0.000000310 -0.000000233 2 9 0.000000012 -0.000000115 -0.000000146 3 9 0.000000352 0.000000348 0.000000199 4 8 0.000000092 0.000000326 0.000000080 5 7 -0.000000223 0.000000171 0.000000149 6 7 -0.000000268 0.000000166 0.000000326 7 7 -0.000000353 0.000000473 0.000000437 8 7 0.000000024 0.000000023 -0.000000138 9 7 -0.000000220 0.000000126 0.000000096 10 6 -0.000000232 0.000000043 0.000000138 11 6 -0.000000149 0.000000004 0.000000087 12 6 -0.000000107 -0.000000027 -0.000000083 13 6 0.000000156 -0.000000102 -0.000000009 14 6 0.000000057 -0.000000141 -0.000000047 15 6 0.000000253 -0.000000063 -0.000000234 16 6 -0.000000048 -0.000000149 -0.000000281 17 6 -0.000000026 -0.000000308 -0.000000289 18 6 -0.000000184 -0.000000251 0.000000049 19 6 0.000000189 -0.000000109 0.000000438 20 6 -0.000000122 -0.000000067 -0.000000031 21 6 -0.000000211 -0.000000029 -0.000000188 22 6 -0.000000469 -0.000000006 0.000000034 23 6 -0.000000151 0.000000009 0.000000017 24 6 0.000000042 0.000000065 -0.000000173 25 6 -0.000000112 -0.000000057 -0.000000083 26 6 0.000000069 -0.000000027 0.000000056 27 6 0.000000245 0.000000149 0.000000077 28 6 0.000000307 0.000000203 0.000000063 29 6 0.000000233 0.000000161 0.000000047 30 6 0.000000139 0.000000050 -0.000000059 31 6 0.000000037 -0.000000020 -0.000000078 32 1 -0.000000291 0.000000303 0.000000390 33 1 -0.000000156 0.000000124 0.000000211 34 1 -0.000000001 0.000000022 0.000000018 35 1 0.000000137 -0.000000210 -0.000000156 36 1 -0.000000120 -0.000000339 -0.000000295 37 1 -0.000000222 -0.000000259 -0.000000161 38 1 -0.000000278 -0.000000173 0.000000026 39 1 0.000000136 0.000000113 0.000000122 40 1 0.000000101 0.000000063 0.000000011 41 1 0.000000249 0.000000230 0.000000143 42 1 0.000000305 0.000000184 0.000000083 43 1 0.000000142 -0.000000046 -0.000000062 44 1 -0.000000197 -0.000000149 0.000000087 45 1 -0.000000146 -0.000000122 -0.000000032 46 1 0.000000321 -0.000000024 -0.000000109 47 1 0.000000313 -0.000000197 -0.000000276 48 1 0.000000327 -0.000000056 -0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000473 RMS 0.000000189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000420 RMS 0.000000073 Search for a local minimum. Step number 22 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 DE= -1.23D-11 DEPred=-7.92D-12 R= 1.55D+00 Trust test= 1.55D+00 RLast= 4.81D-05 DXMaxT set to 9.88D-02 ITU= 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 1 1 0 1 1 0 ITU= 0 0 Eigenvalues --- 0.00176 0.00237 0.00492 0.00565 0.00725 Eigenvalues --- 0.01023 0.01093 0.01404 0.01629 0.01697 Eigenvalues --- 0.01846 0.01905 0.02047 0.02101 0.02136 Eigenvalues --- 0.02176 0.02189 0.02214 0.02218 0.02225 Eigenvalues --- 0.02230 0.02241 0.02255 0.02262 0.02268 Eigenvalues --- 0.02285 0.02302 0.02305 0.02326 0.02454 Eigenvalues --- 0.02505 0.02538 0.03440 0.03653 0.04506 Eigenvalues --- 0.04910 0.05269 0.05381 0.05477 0.05633 Eigenvalues --- 0.05646 0.05963 0.06365 0.06903 0.07256 Eigenvalues --- 0.07855 0.07970 0.08372 0.09721 0.13111 Eigenvalues --- 0.14689 0.15474 0.15853 0.15975 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16010 0.16013 Eigenvalues --- 0.16036 0.16131 0.16199 0.17644 0.18145 Eigenvalues --- 0.19424 0.21251 0.21671 0.21993 0.22165 Eigenvalues --- 0.22438 0.22956 0.23480 0.23683 0.23846 Eigenvalues --- 0.24015 0.24300 0.24543 0.24912 0.24958 Eigenvalues --- 0.25036 0.25555 0.25823 0.25905 0.26109 Eigenvalues --- 0.26774 0.28541 0.28739 0.30104 0.31044 Eigenvalues --- 0.32560 0.33231 0.34344 0.34619 0.34701 Eigenvalues --- 0.34752 0.35035 0.35176 0.35463 0.35530 Eigenvalues --- 0.35554 0.35594 0.35616 0.35620 0.35710 Eigenvalues --- 0.35888 0.36025 0.36128 0.36191 0.38024 Eigenvalues --- 0.39826 0.40601 0.41428 0.42710 0.43110 Eigenvalues --- 0.43552 0.45510 0.46116 0.46377 0.46873 Eigenvalues --- 0.46972 0.47150 0.47482 0.47849 0.48253 Eigenvalues --- 0.48622 0.48705 0.49530 0.51171 0.52718 Eigenvalues --- 0.53285 0.53525 0.54241 0.56859 0.57610 Eigenvalues --- 0.62602 0.64018 1.30065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-5.33887590D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76251828D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 -0.00000 0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 -0.00000 0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 -0.00000 0.00000 0.00000 0.00000 2.56799 R4 2.53436 -0.00000 0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 -0.00000 0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55414 0.00000 0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 -0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 0.00000 0.00000 0.00000 0.00000 2.72666 R10 2.48936 0.00000 0.00000 0.00000 0.00000 2.48936 R11 2.56827 0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 -0.00000 0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 -0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R18 2.93059 -0.00000 0.00000 -0.00000 -0.00000 2.93059 R19 2.06057 -0.00000 0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 0.00000 -0.00000 -0.00000 2.05881 R21 2.95057 0.00000 0.00000 0.00000 0.00000 2.95057 R22 2.87829 0.00000 0.00000 0.00000 0.00000 2.87829 R23 2.89797 0.00000 0.00000 0.00000 0.00000 2.89797 R24 2.84359 -0.00000 0.00000 -0.00000 -0.00000 2.84359 R25 2.06386 -0.00000 0.00000 -0.00000 -0.00000 2.06386 R26 2.06136 0.00000 0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 -0.00000 0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 -0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78286 -0.00000 0.00000 -0.00000 -0.00000 2.78286 R32 2.71120 0.00000 0.00000 0.00000 0.00000 2.71120 R33 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R35 2.61441 0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 -0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63929 0.00000 0.00000 0.00000 0.00000 2.63929 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R41 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 0.00000 0.00000 0.00000 0.00000 2.04644 R43 2.62958 0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63054 0.00000 0.00000 0.00000 0.00000 2.63054 R45 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R46 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R47 2.61484 0.00000 0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 0.00000 0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 0.00000 0.00000 0.00000 0.00000 1.55983 A2 1.87130 -0.00000 0.00000 -0.00000 -0.00000 1.87129 A3 1.91139 0.00000 0.00000 0.00000 0.00000 1.91139 A4 2.10248 -0.00000 0.00000 0.00000 0.00000 2.10248 A5 2.26616 0.00000 0.00000 -0.00000 -0.00000 2.26616 A6 1.78736 -0.00000 0.00000 -0.00000 -0.00000 1.78736 A7 1.78767 -0.00000 0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 0.00000 0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 0.00000 0.00000 0.00000 0.00000 2.00995 A10 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 -0.00000 0.00000 -0.00000 -0.00000 2.14956 A12 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 0.00000 0.00000 0.00000 0.00000 2.14303 A14 2.21180 -0.00000 0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 0.00000 0.00000 0.00000 0.00000 1.95291 A16 1.91093 -0.00000 0.00000 0.00000 0.00000 1.91093 A17 1.85398 -0.00000 0.00000 0.00000 0.00000 1.85398 A18 1.92479 0.00000 0.00000 0.00000 0.00000 1.92479 A19 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A20 1.90135 0.00000 0.00000 -0.00000 -0.00000 1.90135 A21 1.91807 -0.00000 0.00000 -0.00000 -0.00000 1.91807 A22 1.92542 0.00000 0.00000 0.00000 0.00000 1.92542 A23 1.86601 -0.00000 0.00000 -0.00000 -0.00000 1.86601 A24 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A25 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A26 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A27 1.93838 0.00000 0.00000 0.00000 0.00000 1.93838 A28 1.92829 -0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88523 -0.00000 0.00000 -0.00000 -0.00000 1.88523 A30 1.91050 0.00000 0.00000 0.00000 0.00000 1.91050 A31 1.90815 -0.00000 0.00000 -0.00000 -0.00000 1.90815 A32 1.89248 -0.00000 0.00000 -0.00000 -0.00000 1.89248 A33 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A34 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A35 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A36 1.90149 -0.00000 0.00000 -0.00000 -0.00000 1.90149 A37 1.89358 0.00000 0.00000 -0.00000 -0.00000 1.89358 A38 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A39 1.98376 -0.00000 0.00000 -0.00000 -0.00000 1.98376 A40 2.13780 -0.00000 0.00000 0.00000 0.00000 2.13780 A41 2.16148 0.00000 0.00000 0.00000 0.00000 2.16148 A42 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A43 2.11514 -0.00000 0.00000 0.00000 0.00000 2.11514 A44 2.23918 -0.00000 0.00000 -0.00000 -0.00000 2.23918 A45 1.98988 -0.00000 0.00000 0.00000 0.00000 1.98988 A46 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A47 2.21023 -0.00000 0.00000 -0.00000 -0.00000 2.21023 A48 2.11537 -0.00000 0.00000 -0.00000 -0.00000 2.11537 A49 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A50 2.07588 0.00000 0.00000 0.00000 0.00000 2.07588 A51 2.10804 0.00000 0.00000 -0.00000 -0.00000 2.10804 A52 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A53 2.07874 -0.00000 0.00000 0.00000 0.00000 2.07874 A54 2.09142 -0.00000 0.00000 -0.00000 -0.00000 2.09142 A55 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A56 2.08960 -0.00000 0.00000 -0.00000 -0.00000 2.08960 A57 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A58 2.09750 0.00000 0.00000 -0.00000 -0.00000 2.09750 A59 2.09166 -0.00000 0.00000 0.00000 0.00000 2.09166 A60 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A61 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A62 2.10055 0.00000 0.00000 0.00000 0.00000 2.10055 A63 2.10640 0.00000 0.00000 -0.00000 -0.00000 2.10640 A64 2.08099 0.00000 0.00000 -0.00000 -0.00000 2.08099 A65 2.09578 -0.00000 0.00000 0.00000 0.00000 2.09578 A66 2.10508 -0.00000 0.00000 -0.00000 -0.00000 2.10508 A67 2.13234 0.00000 0.00000 0.00000 0.00000 2.13234 A68 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 A69 2.09118 0.00000 0.00000 0.00000 0.00000 2.09118 A70 2.09001 -0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10194 -0.00000 0.00000 -0.00000 -0.00000 2.10194 A72 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 A73 2.07411 0.00000 0.00000 -0.00000 -0.00000 2.07411 A74 2.13734 -0.00000 0.00000 -0.00000 -0.00000 2.13734 A75 2.06441 0.00000 0.00000 -0.00000 -0.00000 2.06441 A76 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A77 2.12621 0.00000 0.00000 0.00000 0.00000 2.12621 A78 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A79 2.12719 -0.00000 0.00000 0.00000 0.00000 2.12719 A80 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A81 2.07980 0.00000 0.00000 0.00000 0.00000 2.07980 A82 2.05327 -0.00000 0.00000 -0.00000 -0.00000 2.05327 A83 2.15009 -0.00000 0.00000 0.00000 0.00000 2.15009 A84 3.13950 0.00000 0.00000 -0.00000 -0.00000 3.13950 A85 3.14453 0.00000 0.00000 0.00000 0.00000 3.14453 D1 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D2 3.12333 0.00000 0.00000 0.00000 0.00000 3.12333 D3 0.00786 -0.00000 0.00000 0.00000 0.00000 0.00786 D4 -3.11157 -0.00000 0.00000 0.00000 0.00000 -3.11157 D5 1.15828 -0.00000 0.00000 0.00000 0.00000 1.15828 D6 -0.96101 0.00000 0.00000 0.00000 0.00000 -0.96101 D7 -3.05787 0.00000 0.00000 0.00000 0.00000 -3.05787 D8 0.00897 -0.00000 0.00000 -0.00000 -0.00000 0.00897 D9 3.07335 -0.00000 0.00000 0.00000 0.00000 3.07335 D10 -0.01111 -0.00000 0.00000 -0.00000 -0.00000 -0.01111 D11 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D12 -3.06600 -0.00000 0.00000 -0.00000 -0.00000 -3.06601 D13 0.07666 0.00000 0.00000 -0.00000 -0.00000 0.07665 D14 -1.59052 0.00000 0.00000 0.00000 0.00000 -1.59052 D15 2.55319 -0.00000 0.00000 0.00000 0.00000 2.55320 D16 0.50264 0.00000 0.00000 0.00000 0.00000 0.50264 D17 1.45624 0.00000 0.00000 0.00000 0.00000 1.45624 D18 -0.68323 -0.00000 0.00000 0.00000 0.00000 -0.68323 D19 -2.73378 0.00000 0.00000 0.00000 0.00000 -2.73378 D20 -0.00429 0.00000 0.00000 0.00000 0.00000 -0.00429 D21 3.13073 -0.00000 0.00000 0.00000 0.00000 3.13073 D22 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D23 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D24 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D25 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D26 -0.00636 -0.00000 0.00000 0.00000 0.00000 -0.00636 D27 -3.13030 -0.00000 0.00000 -0.00000 -0.00000 -3.13030 D28 0.01278 -0.00000 0.00000 -0.00000 -0.00000 0.01278 D29 -3.13989 -0.00000 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0.00000 0.00000 0.00162 D121 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D122 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D123 -0.00727 -0.00000 0.00000 -0.00000 -0.00000 -0.00727 D124 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.015088D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003737 7.876432 6.631062 2 9 0 -2.037028 10.799000 2.860011 3 9 0 2.342041 9.517095 -0.057521 4 8 0 1.068427 8.394026 4.422432 5 7 0 1.132546 11.116134 5.112577 6 7 0 2.111675 10.809762 5.992490 7 7 0 2.806415 12.409987 4.556737 8 7 0 -0.505583 7.375476 6.475039 9 7 0 3.789917 4.382540 12.017766 10 6 0 3.088122 11.611686 5.619950 11 6 0 1.571715 12.064864 4.262992 12 6 0 -0.112511 10.386963 5.120476 13 6 0 -0.073892 9.166388 4.164608 14 6 0 -1.363312 8.305007 4.347130 15 6 0 -1.347241 7.085121 3.417953 16 6 0 -1.492530 7.846432 5.774479 17 6 0 -2.215674 7.206372 8.006589 18 6 0 -0.890187 7.013055 7.750639 19 6 0 3.003268 4.831759 11.298652 20 6 0 0.112413 6.461184 8.677382 21 6 0 -0.129294 6.399453 10.053003 22 6 0 0.812340 5.864676 10.914031 23 6 0 2.024263 5.386444 10.408563 24 6 0 2.280158 5.453436 9.037187 25 6 0 1.330324 5.986878 8.182869 26 6 0 0.038756 9.658137 2.727458 27 6 0 1.154984 9.346385 1.957294 28 6 0 1.257105 9.832169 0.665158 29 6 0 0.283157 10.631435 0.093085 30 6 0 -0.835668 10.950814 0.852046 31 6 0 -0.934595 10.461794 2.140562 32 1 0 4.037356 11.627559 6.135834 33 1 0 0.962392 12.462220 3.463899 34 1 0 0.964555 8.014194 5.312964 35 1 0 -2.224914 8.931474 4.106375 36 1 0 -2.763545 6.975278 8.907122 37 1 0 -1.054861 6.790420 10.460652 38 1 0 0.620429 5.822190 11.979927 39 1 0 3.222257 5.085446 8.647539 40 1 0 1.524119 6.036028 7.118553 41 1 0 1.941959 8.734671 2.376188 42 1 0 0.407188 10.991385 -0.920772 43 1 0 -1.632926 11.572218 0.462454 44 1 0 -0.928015 11.056614 4.845680 45 1 0 -0.261641 10.050329 6.145848 46 1 0 -0.449626 6.493856 3.603935 47 1 0 -2.225854 6.459169 3.588454 48 1 0 -1.344603 7.399056 2.372608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867931 0.000000 3 F 8.718157 5.415858 0.000000 4 O 4.661381 4.227163 4.790966 0.000000 5 N 5.469031 3.901387 5.545243 2.808965 0.000000 6 N 5.931242 5.198488 6.190856 3.064185 1.351594 7 N 7.655966 5.378950 5.465880 4.377966 2.187431 8 N 2.552661 5.209056 7.441091 2.779954 4.304915 9 N 9.347599 12.609073 13.201233 9.010418 10.004227 10 C 7.217009 5.877489 6.097346 3.983285 2.080211 11 C 6.639689 4.073547 5.074580 3.708608 1.347127 12 C 4.116288 2.997205 5.795960 2.419438 1.442886 13 C 4.041209 2.867280 4.877100 1.402822 2.481058 14 C 2.844471 2.980841 5.882155 2.434532 3.836359 15 C 3.700570 3.818376 5.621763 2.925348 5.026943 16 C 1.737349 4.184287 7.176857 2.947268 4.245007 17 C 1.721076 6.279025 9.546836 5.004201 5.905263 18 C 2.542827 6.290219 8.813903 4.101245 5.280727 19 C 8.193933 11.498835 12.302531 7.982215 9.014460 20 C 3.987574 7.568259 9.518842 4.770161 5.951224 21 C 4.706758 8.644917 10.865076 6.092305 6.946015 22 C 6.078934 9.865783 11.664266 6.971661 7.831808 23 C 6.763900 10.137578 11.256206 6.767048 7.853151 24 C 6.291256 9.239624 9.961470 5.604581 6.984678 25 C 4.976204 7.926436 9.021643 4.472565 5.981227 26 C 5.260167 2.372344 3.616784 2.351836 3.001820 27 C 6.426494 3.621316 2.344723 2.644122 3.617779 28 C 7.587601 4.074733 1.341128 4.027525 4.630725 29 C 7.819134 3.614861 2.345941 4.936182 5.113873 30 C 6.895605 2.344832 3.602873 4.786480 4.696096 31 C 5.579429 1.358923 4.057138 3.673512 3.678873 32 H 7.993322 6.950947 6.759127 4.712327 3.121944 33 H 6.840362 3.482456 4.793495 4.180937 2.135191 34 H 4.183743 4.773009 5.744414 0.973709 3.112942 35 H 2.844946 2.253082 6.207903 3.351840 4.130099 36 H 2.459720 7.191399 10.625096 6.067067 6.835553 37 H 4.432077 8.648879 11.384448 6.598485 7.217926 38 H 6.779738 10.723972 12.708911 7.995672 8.686116 39 H 7.114688 9.685053 9.807770 5.782492 7.296030 40 H 4.911845 7.314564 8.017660 3.610662 5.475833 41 H 6.580307 4.508644 2.587507 2.250825 3.716765 42 H 8.852544 4.506165 2.581160 5.977737 6.078076 43 H 7.320497 2.551362 4.504916 5.751490 5.429502 44 H 4.196399 2.288920 6.091368 3.354742 2.078626 45 H 3.532754 3.809098 6.748725 2.735431 2.036503 46 H 4.195056 4.648390 5.508143 2.566138 5.113191 47 H 3.445460 4.404590 6.596189 3.910431 5.940465 48 H 4.595111 3.503803 4.897240 3.318804 5.240264 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344791 6.324201 0.000000 9 N 8.968256 11.003369 7.624356 0.000000 10 C 1.317314 1.359067 5.620620 9.679108 0.000000 11 C 2.204088 1.315250 5.585577 11.138898 2.084753 12 C 2.426144 3.595909 3.325418 9.942568 3.463159 13 C 3.289154 4.355556 2.954965 9.974283 4.253920 14 C 4.588740 5.855034 2.475424 10.038933 5.689416 15 C 5.697832 6.848641 3.184096 10.375506 6.709025 16 C 4.671097 6.386694 1.298710 8.881521 5.931559 17 C 5.980549 8.012520 2.301881 7.754398 7.296101 18 C 5.149490 7.279612 1.380734 6.857941 6.443150 19 C 8.042811 10.145034 6.484579 1.156607 8.844336 20 C 5.487788 7.721763 2.463364 5.385440 6.688079 21 C 6.400041 8.657589 3.727739 4.825810 7.561157 22 C 7.096739 9.339840 4.870738 3.504415 8.138464 23 C 6.994406 9.175282 5.082222 2.591310 7.925671 24 C 6.163505 8.291260 4.244902 3.508567 7.089031 25 C 5.354295 7.522234 2.866259 4.830107 6.426264 26 C 4.035303 4.310322 4.421675 11.323116 4.634813 27 C 4.397674 4.343960 5.201152 11.523702 4.720557 28 C 5.483288 4.918323 6.549589 12.845049 5.573981 29 C 6.178856 5.427179 7.207824 13.912012 6.274947 30 C 5.927132 5.396174 6.671585 13.755419 6.210136 31 C 4.923230 4.860917 5.338268 12.523478 5.441566 32 H 2.097042 2.149640 6.231658 9.335344 1.080478 33 H 3.231910 2.144166 6.090721 12.101437 3.144947 34 H 3.097231 4.825694 1.979819 8.131786 4.188762 35 H 5.088359 6.133283 3.314784 10.929826 6.140260 36 H 6.853183 8.915513 3.342691 7.703652 8.157437 37 H 6.793123 9.019157 4.065600 5.629775 7.990076 38 H 7.934046 10.162744 5.829613 3.481333 8.947463 39 H 6.407064 8.399791 4.884750 3.489233 7.195561 40 H 4.939815 6.988172 2.515536 5.645365 5.981629 41 H 4.172823 4.360049 4.963714 10.738530 4.484741 42 H 7.122602 6.145879 8.282872 14.917287 7.096001 43 H 6.721955 6.096947 7.418540 14.650049 6.992111 44 H 3.258193 3.982597 4.047720 10.873866 4.127584 45 H 2.496574 4.184045 2.706051 9.111442 3.733003 46 H 5.558102 6.819842 3.003935 9.655254 6.540043 47 H 6.597060 7.853250 3.483005 10.561969 7.675529 48 H 6.056593 6.863731 4.187416 11.335420 6.923910 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334496 1.550799 0.000000 14 C 4.770533 2.548942 1.561376 0.000000 15 C 5.833715 3.914754 2.551584 1.533541 0.000000 16 C 5.428568 2.964198 2.519226 1.504764 2.480708 17 C 7.208591 4.782166 4.815570 3.914737 4.671665 18 C 6.614031 4.348080 4.261784 3.671084 4.357322 19 C 10.191548 8.873457 8.896770 8.913704 9.279546 20 C 7.281320 5.302256 5.264786 4.932396 5.493767 21 C 8.277351 6.342740 6.506320 6.140922 6.780665 22 C 9.124434 7.407545 7.565806 7.335725 7.895851 23 C 9.087031 7.585175 7.594552 7.532241 7.944883 24 C 8.185708 6.738337 6.562743 6.588093 6.884490 25 C 7.236409 5.551646 5.312959 5.228985 5.574936 26 C 3.240395 2.506113 1.523124 2.533790 3.003029 27 C 3.588877 3.563014 2.532740 3.624582 3.675319 28 C 4.245976 4.693985 3.802757 4.770296 4.680467 29 C 4.593824 5.048859 4.341791 5.120550 5.127309 30 C 4.321013 4.365819 3.838951 4.415236 4.667887 31 C 3.654604 3.092136 2.552577 3.115200 3.633720 32 H 3.127004 4.448756 5.181260 6.588325 7.550795 33 H 1.080609 2.864673 3.525250 4.844731 5.852325 34 H 4.228358 2.612883 1.929934 2.537000 3.130278 35 H 4.925145 2.758459 2.164595 1.092145 2.157140 36 H 8.140412 5.745108 5.875937 4.952006 5.670005 37 H 8.551587 6.506968 6.800566 6.305891 7.054923 38 H 9.971309 8.272027 8.529065 8.267962 8.875478 39 H 8.405999 7.187972 6.900388 7.063040 7.226865 40 H 6.671084 5.059794 4.591142 4.600686 4.799973 41 H 3.845426 3.805527 2.729191 3.872214 3.824281 42 H 5.420322 6.093610 5.424310 6.172689 6.096019 43 H 4.995649 5.041196 4.682366 5.083116 5.380579 44 H 2.757670 1.090408 2.183194 2.830083 4.241097 45 H 3.311297 1.089473 2.177594 2.737739 4.172816 46 H 5.962910 4.191637 2.756439 2.160423 1.090824 47 H 6.804436 4.716023 3.505985 2.174095 1.092176 48 H 5.817923 4.242219 2.819474 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227676 1.363744 0.000000 19 C 7.734141 6.611642 5.701354 0.000000 20 C 3.594662 2.534809 1.472624 4.228844 0.000000 21 C 4.717831 3.031816 2.501269 3.717828 1.398058 22 C 5.971162 4.407066 3.771528 2.452553 2.418330 23 C 6.316178 5.201796 4.266667 1.434707 2.794142 24 C 5.532166 4.934310 3.760147 2.454301 2.417464 25 C 4.150516 3.753976 2.484055 3.720369 1.397432 26 C 3.861534 6.242022 5.752542 10.273637 6.754815 27 C 4.881607 7.248101 6.571910 10.538452 7.387213 28 C 6.132601 8.535316 7.922266 11.879578 8.767530 29 C 6.571723 8.977682 8.550295 12.907362 9.545172 30 C 5.856535 8.192237 7.943519 12.700860 9.071467 31 C 4.511847 6.830023 6.585494 11.448785 7.735058 32 H 6.708736 7.883337 6.941320 8.596914 6.968219 33 H 5.715848 7.639377 7.176461 11.125308 7.994704 34 H 2.505674 4.245239 3.222516 7.079033 3.802275 35 H 2.120441 4.264708 4.329259 9.791342 5.697326 36 H 3.491109 1.079132 2.201896 6.600774 2.930564 37 H 4.823581 2.746439 2.724124 4.583340 2.156612 38 H 6.860739 5.074135 4.646181 2.668896 3.401940 39 H 6.173065 5.871988 4.629504 2.672212 3.400688 40 H 3.766201 4.018005 2.680111 4.594711 2.145605 41 H 4.912541 7.164010 6.314249 9.796401 6.944136 42 H 7.637149 10.045074 9.628274 13.928207 10.617635 43 H 6.489900 8.735799 8.628747 13.577602 9.831272 44 H 3.389191 5.145268 4.979014 9.790028 6.073088 45 H 2.551503 3.920293 3.492199 8.027732 4.408009 46 H 2.761950 4.796871 4.202240 8.596146 5.104588 47 H 2.690904 4.480885 4.406198 9.457237 5.600418 48 H 3.434349 5.704177 5.410981 10.255206 6.538553 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780699 2.417882 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019405 9.055868 9.010492 7.906710 6.701328 27 C 8.710584 9.615760 9.373405 8.157570 7.076356 28 C 10.091445 10.999009 10.737176 9.503200 8.444383 29 C 10.829578 11.836169 11.702584 10.525999 9.386857 30 C 10.289385 11.394221 11.422278 10.340506 9.114447 31 C 8.930725 10.057785 10.142676 9.109431 7.852656 32 H 7.748437 8.151240 7.826895 7.044530 6.582982 33 H 9.020267 9.952616 9.971085 9.051028 8.020854 34 H 5.125608 6.001296 5.830367 4.707242 3.532726 35 H 6.794492 8.060666 8.386913 7.530294 6.158584 36 H 2.929828 4.248302 5.263252 5.269901 4.273317 37 H 1.084300 2.132836 3.384504 3.864728 3.394566 38 H 2.146708 1.083867 2.151699 3.398587 3.866357 39 H 3.864562 3.398808 2.151046 1.083879 2.146604 40 H 3.387750 3.865443 3.390615 2.142934 1.082932 41 H 8.287148 9.077868 8.702670 7.433021 6.453062 42 H 11.907871 12.903870 12.743003 11.547201 10.429456 43 H 10.999865 12.156925 12.270449 11.237338 9.979062 44 H 7.031594 8.173734 8.474222 7.697838 6.476044 45 H 5.349044 6.434958 6.719220 5.995999 4.816164 46 H 6.457709 7.444860 7.324579 6.168827 4.938815 47 H 6.796287 7.952869 8.107288 7.141732 5.829074 48 H 7.839939 8.942183 8.942955 7.832046 6.550467 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375724 2.716025 2.388276 1.381738 32 H 5.611100 5.565251 6.393866 7.183390 7.219609 33 H 3.042751 3.466321 3.851880 3.895577 3.512712 34 H 3.200702 3.615455 4.999272 5.878894 5.635985 35 H 2.748391 4.026712 4.977718 5.028597 4.074113 36 H 7.296497 8.323288 9.605072 10.016843 9.187265 37 H 8.319981 9.150053 10.514234 11.136882 10.472928 38 H 10.032996 10.637616 12.021201 12.827299 12.339073 39 H 8.129670 8.196864 9.492713 10.610136 10.565936 40 H 5.882830 6.142745 7.491881 8.486163 8.306192 41 H 2.144379 1.081201 2.145029 3.400279 3.866459 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716108 3.950511 4.873476 4.922893 3.996102 45 H 3.453903 4.477315 5.691410 6.104952 5.400437 46 H 3.319548 3.663757 4.763787 5.475637 5.252275 47 H 4.012876 4.735691 5.661606 5.993376 5.440167 48 H 2.672649 3.195702 3.950229 4.277161 3.896936 31 32 33 34 35 31 C 0.000000 32 H 6.483942 0.000000 33 H 3.058020 4.158281 0.000000 34 H 4.434146 4.814107 4.817051 0.000000 35 H 2.805570 7.113621 4.799778 3.531284 0.000000 36 H 7.828614 8.693446 8.580083 5.281671 5.211909 37 H 9.094908 8.248190 9.230015 5.663422 6.806612 38 H 10.988955 8.918023 10.804151 7.026500 8.930646 39 H 9.408788 7.054948 9.294833 4.979375 8.067575 40 H 7.100217 6.208649 7.414040 2.736130 5.613561 41 H 3.363486 5.185984 4.004659 3.177902 4.516094 42 H 3.384171 7.961063 4.657999 6.930641 6.036837 43 H 2.129966 8.021371 4.066504 6.552396 4.538959 44 H 2.769750 5.161916 2.731059 3.613377 2.597063 45 H 4.082216 4.579206 3.808980 2.518551 3.043966 46 H 4.256898 7.273130 6.134719 2.689259 3.057134 47 H 4.448005 8.510535 6.798312 3.945978 2.525972 48 H 3.098761 7.810736 5.669989 3.788971 2.475722 36 37 38 39 40 36 H 0.000000 37 H 2.316728 0.000000 38 H 4.714130 2.460135 0.000000 39 H 6.282410 4.948541 4.291517 0.000000 40 H 4.739750 4.288341 4.949277 2.474889 0.000000 41 H 8.239559 8.838529 10.122292 7.367893 5.472412 42 H 11.080170 12.219759 13.899427 11.591259 9.509671 43 H 9.681042 11.097915 13.068765 11.517232 9.215205 44 H 6.043326 7.052972 8.983004 8.205713 6.032014 45 H 4.831159 5.465687 7.258904 6.560950 4.499968 46 H 5.806012 6.889763 8.470738 6.395646 4.056824 47 H 5.370634 6.979115 8.883911 7.560646 5.167489 48 H 6.700213 8.116085 9.932192 8.098380 5.710640 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441459 5.919374 4.469386 0.000000 45 H 4.560389 7.160310 6.041319 1.774007 0.000000 46 H 3.499756 6.436992 6.087599 4.752845 4.375518 47 H 4.900833 6.914261 6.022185 4.939787 4.826472 48 H 3.547587 5.178798 4.598598 4.434790 4.737025 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338054 0.0735401 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1355888049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0944822301 Hartrees. 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-44707.chk" B after Tr= 0.000009 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000004 -0.000000327 -0.000000242 2 9 0.000000050 -0.000000139 -0.000000128 3 9 0.000000348 0.000000325 0.000000193 4 8 0.000000097 0.000000193 0.000000069 5 7 -0.000000304 0.000000218 0.000000041 6 7 -0.000000165 0.000000169 0.000000381 7 7 -0.000000344 0.000000263 0.000000259 8 7 0.000000053 -0.000000113 -0.000000217 9 7 -0.000000155 0.000000117 0.000000135 10 6 -0.000000279 0.000000148 0.000000290 11 6 -0.000000129 0.000000088 0.000000153 12 6 -0.000000146 -0.000000076 -0.000000062 13 6 0.000000121 -0.000000036 0.000000002 14 6 0.000000041 -0.000000157 -0.000000083 15 6 0.000000267 -0.000000045 -0.000000217 16 6 -0.000000001 -0.000000084 -0.000000214 17 6 -0.000000045 -0.000000251 -0.000000290 18 6 -0.000000154 -0.000000220 0.000000031 19 6 -0.000000134 0.000000049 0.000000171 20 6 -0.000000094 -0.000000104 -0.000000078 21 6 -0.000000184 -0.000000190 -0.000000089 22 6 -0.000000287 -0.000000145 -0.000000052 23 6 -0.000000105 0.000000003 0.000000033 24 6 0.000000024 0.000000114 0.000000073 25 6 0.000000011 0.000000026 0.000000003 26 6 0.000000048 0.000000009 0.000000026 27 6 0.000000240 0.000000154 0.000000075 28 6 0.000000301 0.000000218 0.000000078 29 6 0.000000217 0.000000156 0.000000052 30 6 0.000000153 0.000000033 -0.000000040 31 6 0.000000029 -0.000000003 -0.000000045 32 1 -0.000000299 0.000000306 0.000000396 33 1 -0.000000159 0.000000112 0.000000209 34 1 0.000000038 0.000000027 0.000000056 35 1 0.000000107 -0.000000182 -0.000000183 36 1 -0.000000126 -0.000000347 -0.000000294 37 1 -0.000000276 -0.000000317 -0.000000169 38 1 -0.000000312 -0.000000222 -0.000000055 39 1 0.000000087 0.000000212 0.000000132 40 1 0.000000118 0.000000119 -0.000000002 41 1 0.000000248 0.000000223 0.000000146 42 1 0.000000297 0.000000183 0.000000081 43 1 0.000000145 -0.000000041 -0.000000064 44 1 -0.000000179 -0.000000100 0.000000012 45 1 -0.000000157 -0.000000102 -0.000000021 46 1 0.000000335 -0.000000033 -0.000000100 47 1 0.000000320 -0.000000180 -0.000000274 48 1 0.000000343 -0.000000050 -0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000396 RMS 0.000000179 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 0.000000069 Search for a local minimum. Step number 23 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 DE= -7.28D-12 DEPred=-6.02D-12 R= 1.21D+00 Trust test= 1.21D+00 RLast= 3.18D-05 DXMaxT set to 9.88D-02 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 1 1 0 1 1 ITU= 0 0 0 Eigenvalues --- 0.00001 0.00349 0.00413 0.00642 0.00972 Eigenvalues --- 0.01042 0.01111 0.01496 0.01628 0.01812 Eigenvalues --- 0.01889 0.01971 0.02071 0.02104 0.02138 Eigenvalues --- 0.02176 0.02193 0.02212 0.02222 0.02230 Eigenvalues --- 0.02233 0.02244 0.02254 0.02265 0.02283 Eigenvalues --- 0.02291 0.02302 0.02311 0.02404 0.02470 Eigenvalues --- 0.02530 0.02668 0.03539 0.03641 0.04488 Eigenvalues --- 0.04930 0.05149 0.05497 0.05585 0.05647 Eigenvalues --- 0.05711 0.06124 0.06470 0.06633 0.07305 Eigenvalues --- 0.07920 0.08312 0.09052 0.09732 0.13024 Eigenvalues --- 0.14508 0.15625 0.15839 0.15975 0.16000 Eigenvalues --- 0.16002 0.16003 0.16006 0.16011 0.16013 Eigenvalues --- 0.16048 0.16113 0.16225 0.17793 0.18185 Eigenvalues --- 0.19320 0.19993 0.22003 0.22271 0.22402 Eigenvalues --- 0.22739 0.22958 0.23514 0.23773 0.23931 Eigenvalues --- 0.24064 0.24459 0.24772 0.24950 0.25005 Eigenvalues --- 0.25166 0.25612 0.25744 0.25977 0.26296 Eigenvalues --- 0.27431 0.28370 0.28938 0.30674 0.31192 Eigenvalues --- 0.32664 0.33317 0.34211 0.34608 0.34704 Eigenvalues --- 0.34768 0.35032 0.35160 0.35458 0.35529 Eigenvalues --- 0.35554 0.35584 0.35606 0.35618 0.35733 Eigenvalues --- 0.35894 0.36062 0.36127 0.36148 0.37840 Eigenvalues --- 0.39676 0.40410 0.40878 0.42603 0.42859 Eigenvalues --- 0.43506 0.45234 0.46118 0.46330 0.46643 Eigenvalues --- 0.46999 0.47037 0.47430 0.47941 0.48180 Eigenvalues --- 0.48268 0.48666 0.49827 0.50981 0.52739 Eigenvalues --- 0.53309 0.53589 0.54383 0.56939 0.58216 Eigenvalues --- 0.62599 0.64441 1.30070 Eigenvalue 1 is 1.27D-05 Eigenvector: D65 D63 D55 D61 D54 1 -0.23812 -0.22708 -0.22454 -0.22384 -0.22206 D60 D56 D62 D67 D58 1 -0.22135 -0.21933 -0.21862 -0.21531 -0.20537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-7.80603039D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 -0.00000 0.00000 0.00001 0.00001 3.28312 R2 3.25236 -0.00000 0.00000 0.00000 0.00000 3.25237 R3 2.56799 -0.00000 0.00000 0.00000 0.00000 2.56799 R4 2.53436 -0.00000 0.00000 0.00000 0.00000 2.53436 R5 2.65095 -0.00000 0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 0.00000 0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 0.00000 0.00000 0.00001 0.00001 2.55415 R8 2.54570 -0.00000 0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 0.00000 0.00000 0.00000 0.00000 2.72666 R10 2.48936 -0.00000 0.00000 -0.00000 -0.00000 2.48936 R11 2.56827 0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 -0.00000 0.00000 0.00000 0.00000 2.48546 R13 2.45421 0.00000 0.00000 -0.00000 -0.00000 2.45420 R14 2.60921 0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 -0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.93059 -0.00000 0.00000 0.00000 0.00000 2.93059 R19 2.06057 -0.00000 0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95057 0.00000 0.00000 0.00001 0.00001 2.95058 R22 2.87829 -0.00000 0.00000 0.00000 0.00000 2.87829 R23 2.89797 0.00000 0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 -0.00000 0.00000 0.00000 0.00000 2.84359 R25 2.06386 -0.00000 0.00000 -0.00000 -0.00000 2.06386 R26 2.06136 0.00000 0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 0.00000 0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 0.00000 0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 -0.00000 0.00000 0.00000 0.00000 2.57710 R30 2.03926 -0.00000 0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 -0.00000 0.00000 0.00000 0.00000 2.78286 R32 2.71120 0.00000 0.00000 0.00000 0.00000 2.71120 R33 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R35 2.61441 -0.00000 0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63929 0.00000 0.00000 0.00000 0.00000 2.63929 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61617 R41 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 0.00000 0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63054 0.00000 0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 0.00000 0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R47 2.61484 0.00000 0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 0.00000 0.00000 0.00000 0.00000 2.62515 R49 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 0.00000 0.00000 -0.00000 -0.00000 1.55983 A2 1.87129 -0.00000 0.00000 0.00000 0.00000 1.87130 A3 1.91139 -0.00000 0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 -0.00000 0.00000 0.00000 0.00000 2.10248 A5 2.26616 0.00000 0.00000 0.00000 0.00000 2.26616 A6 1.78736 -0.00000 0.00000 -0.00000 -0.00000 1.78736 A7 1.78766 0.00000 0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 -0.00000 0.00000 0.00000 0.00000 1.96260 A9 2.00995 -0.00000 0.00000 0.00000 0.00000 2.00995 A10 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A11 2.14956 -0.00000 0.00000 -0.00000 -0.00000 2.14956 A12 1.92835 0.00000 0.00000 0.00000 0.00000 1.92836 A13 2.14303 -0.00000 0.00000 -0.00000 -0.00000 2.14303 A14 2.21180 -0.00000 0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 -0.00000 0.00000 -0.00000 -0.00000 1.95291 A16 1.91093 0.00000 0.00000 -0.00000 -0.00000 1.91093 A17 1.85398 0.00000 0.00000 0.00000 0.00000 1.85399 A18 1.92479 0.00000 0.00000 0.00000 0.00000 1.92479 A19 1.91806 0.00000 0.00000 0.00000 0.00000 1.91806 A20 1.90135 -0.00000 0.00000 -0.00000 -0.00000 1.90135 A21 1.91807 -0.00000 0.00000 -0.00000 -0.00000 1.91807 A22 1.92542 0.00000 0.00000 0.00000 0.00000 1.92542 A23 1.86601 0.00000 0.00000 -0.00000 -0.00000 1.86601 A24 1.91940 0.00000 0.00000 0.00000 0.00000 1.91941 A25 1.90637 0.00000 0.00000 -0.00000 -0.00000 1.90637 A26 1.92782 -0.00000 0.00000 0.00000 0.00000 1.92782 A27 1.93838 -0.00000 0.00000 -0.00000 -0.00000 1.93838 A28 1.92829 0.00000 0.00000 -0.00001 -0.00001 1.92828 A29 1.88523 0.00000 0.00000 -0.00000 -0.00000 1.88523 A30 1.91050 -0.00000 0.00000 0.00000 0.00000 1.91051 A31 1.90815 0.00000 0.00000 0.00000 0.00000 1.90815 A32 1.89248 -0.00000 0.00000 0.00000 0.00000 1.89248 A33 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A34 1.93145 0.00000 0.00000 -0.00000 -0.00000 1.93145 A35 1.93000 -0.00000 0.00000 0.00000 0.00000 1.93000 A36 1.90149 -0.00000 0.00000 -0.00000 -0.00000 1.90149 A37 1.89358 0.00000 0.00000 -0.00000 -0.00000 1.89358 A38 1.89263 -0.00000 0.00000 0.00000 0.00000 1.89263 A39 1.98376 -0.00000 0.00000 -0.00000 -0.00000 1.98376 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.789454D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003724 7.876537 6.631101 2 9 0 -2.037025 10.798989 2.859991 3 9 0 2.342065 9.517073 -0.057506 4 8 0 1.068430 8.394036 4.422445 5 7 0 1.132528 11.116149 5.112566 6 7 0 2.111683 10.809763 5.992452 7 7 0 2.806364 12.410051 4.556737 8 7 0 -0.505596 7.375458 6.475037 9 7 0 3.789908 4.382471 12.017735 10 6 0 3.088105 11.611719 5.619918 11 6 0 1.571665 12.064911 4.263005 12 6 0 -0.112523 10.386968 5.120475 13 6 0 -0.073892 9.166388 4.164612 14 6 0 -1.363309 8.304997 4.347130 15 6 0 -1.347216 7.085101 3.417969 16 6 0 -1.492532 7.846442 5.774485 17 6 0 -2.215662 7.206465 8.006627 18 6 0 -0.890190 7.013081 7.750653 19 6 0 3.003263 4.831704 11.298625 20 6 0 0.112407 6.461185 8.677386 21 6 0 -0.129301 6.399419 10.053006 22 6 0 0.812332 5.864625 10.914023 23 6 0 2.024259 5.386406 10.408547 24 6 0 2.280154 5.453430 9.037173 25 6 0 1.330319 5.986890 8.182865 26 6 0 0.038764 9.658132 2.727460 27 6 0 1.154997 9.346376 1.957304 28 6 0 1.257124 9.832150 0.665165 29 6 0 0.283180 10.631412 0.093081 30 6 0 -0.835651 10.950794 0.852034 31 6 0 -0.934585 10.461783 2.140552 32 1 0 4.037351 11.627592 6.135781 33 1 0 0.962319 12.462280 3.463934 34 1 0 0.964545 8.014185 5.312967 35 1 0 -2.224912 8.931456 4.106360 36 1 0 -2.763527 6.975419 8.907176 37 1 0 -1.054871 6.790369 10.460665 38 1 0 0.620419 5.822112 11.979918 39 1 0 3.222254 5.085451 8.647515 40 1 0 1.524115 6.036062 7.118551 41 1 0 1.941968 8.734664 2.376207 42 1 0 0.407214 10.991354 -0.920778 43 1 0 -1.632907 11.572195 0.462431 44 1 0 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6.279013 9.546834 5.004193 5.905218 18 C 2.542829 6.290223 8.813898 4.101244 5.280726 19 C 8.193942 11.498850 12.302503 7.982208 9.014501 20 C 3.987577 7.568269 9.518833 4.770160 5.951242 21 C 4.706762 8.644946 10.865076 6.092313 6.946057 22 C 6.078939 9.865811 11.664258 6.971664 7.831854 23 C 6.763908 10.137592 11.256184 6.767043 7.853187 24 C 6.291263 9.239621 9.961436 5.604565 6.984695 25 C 4.976210 7.926430 9.021616 4.472550 5.981234 26 C 5.260155 2.372345 3.616784 2.351834 3.001810 27 C 6.426489 3.621317 2.344724 2.644119 3.617773 28 C 7.587598 4.074734 1.341128 4.027521 4.630719 29 C 7.819130 3.614862 2.345940 4.936179 5.113863 30 C 6.895594 2.344832 3.602874 4.786478 4.696084 31 C 5.579414 1.358924 4.057139 3.673510 3.678862 32 H 7.993278 6.950930 6.759075 4.712314 3.121944 33 H 6.840284 3.482434 4.793588 4.180982 2.135188 34 H 4.183728 4.773012 5.744407 0.973709 3.112967 35 H 2.844946 2.253091 6.207899 3.351840 4.130102 36 H 2.459720 7.191379 10.625093 6.067057 6.835492 37 H 4.432081 8.648925 11.384463 6.598504 7.217981 38 H 6.779743 10.724009 12.708909 7.995681 8.686173 39 H 7.114695 9.685039 9.807722 5.782467 7.296036 40 H 4.911851 7.314542 8.017622 3.610634 5.475820 41 H 6.580302 4.508644 2.587509 2.250818 3.716763 42 H 8.852540 4.506165 2.581161 5.977733 6.078067 43 H 7.320486 2.551363 4.504916 5.751488 5.429490 44 H 4.196323 2.288924 6.091377 3.354740 2.078624 45 H 3.532684 3.809107 6.748729 2.735433 2.036506 46 H 4.195151 4.648375 5.508076 2.566098 5.113155 47 H 3.445520 4.404652 6.596206 3.910404 5.940460 48 H 4.595135 3.503815 4.897288 3.318845 5.240297 6 7 8 9 10 6 N 0.000000 7 N 2.259376 0.000000 8 N 4.344823 6.324245 0.000000 9 N 8.968309 11.003450 7.624358 0.000000 10 C 1.317313 1.359069 5.620660 9.679185 0.000000 11 C 2.204088 1.315250 5.585613 11.138956 2.084752 12 C 2.426148 3.595910 3.325438 9.942593 3.463160 13 C 3.289136 4.355569 2.954972 9.974285 4.253914 14 C 4.588737 5.855047 2.475420 10.038926 5.689419 15 C 5.697811 6.848658 3.184069 10.375463 6.709018 16 C 4.671097 6.386701 1.298708 8.881523 5.931563 17 C 5.980516 8.012478 2.301881 7.754406 7.296067 18 C 5.149497 7.279623 1.380734 6.857946 6.443162 19 C 8.042859 10.145106 6.484580 1.156607 8.844406 20 C 5.487815 7.721799 2.463365 5.385443 6.688116 21 C 6.400097 8.657644 3.727749 4.825810 7.561219 22 C 7.096800 9.339907 4.870744 3.504414 8.138537 23 C 6.994451 9.175345 5.082223 2.591311 7.925733 24 C 6.163523 8.291307 4.244895 3.508570 7.089071 25 C 5.354302 7.522268 2.866249 4.830110 6.426291 26 C 4.035272 4.310327 4.421681 11.323114 4.634792 27 C 4.397633 4.343981 5.201153 11.523688 4.720533 28 C 5.483246 4.918338 6.549590 12.845032 5.573952 29 C 6.178819 5.427175 7.207827 13.912002 6.274913 30 C 5.927104 5.396158 6.671591 13.755419 6.210105 31 C 4.923208 4.860905 5.338276 12.523483 5.441542 32 H 2.097042 2.149640 6.231701 9.335437 1.080478 33 H 3.231911 2.144166 6.090753 12.101491 3.144947 34 H 3.097238 4.825745 1.979822 8.131786 4.188792 35 H 5.088363 6.133287 3.314786 10.929830 6.140262 36 H 6.853137 8.915449 3.342691 7.703666 8.157385 37 H 6.793197 9.019220 4.065619 5.629771 7.990150 38 H 7.934121 10.162820 5.829623 3.481330 8.947548 39 H 6.407065 8.399834 4.884738 3.489240 7.195590 40 H 4.939793 6.988189 2.515516 5.645369 5.981631 41 H 4.172777 4.360087 4.963710 10.738507 4.484722 42 H 7.122566 6.145876 8.282874 14.917275 7.095966 43 H 6.721933 6.096923 7.418548 14.650055 6.992081 44 H 3.258204 3.982586 4.047735 10.873894 4.127584 45 H 2.496591 4.184045 2.706081 9.111472 3.733011 46 H 5.558046 6.819820 3.003935 9.655230 6.539998 47 H 6.597028 7.853264 3.482924 10.561853 7.675511 48 H 6.056609 6.863790 4.187407 11.335404 6.923943 11 12 13 14 15 11 C 0.000000 12 C 2.527298 0.000000 13 C 3.334512 1.550800 0.000000 14 C 4.770545 2.548947 1.561379 0.000000 15 C 5.833735 3.914756 2.551585 1.533540 0.000000 16 C 5.428569 2.964191 2.519224 1.504764 2.480711 17 C 7.208540 4.782120 4.815554 3.914741 4.671693 18 C 6.614032 4.348071 4.261780 3.671084 4.357317 19 C 10.191600 8.873479 8.896770 8.913697 9.279504 20 C 7.281343 5.302263 5.264785 4.932393 5.493745 21 C 8.277391 6.342767 6.506333 6.140930 6.780648 22 C 9.124483 7.407574 7.565817 7.335729 7.895824 23 C 9.087077 7.585194 7.594552 7.532235 7.944846 24 C 8.185739 6.738340 6.562731 6.588076 6.884446 25 C 7.236429 5.551641 5.312944 5.228969 5.574898 26 C 3.240411 2.506114 1.523125 2.533795 3.003038 27 C 3.588914 3.563017 2.532740 3.624583 3.675320 28 C 4.246011 4.693990 3.802758 4.770297 4.680470 29 C 4.593841 5.048863 4.341792 5.120554 5.127319 30 C 4.321012 4.365822 3.838953 4.415242 4.667902 31 C 3.654602 3.092139 2.552579 3.115207 3.633736 32 H 3.127003 4.448758 5.181249 6.588326 7.550780 33 H 1.080610 2.864669 3.525277 4.844747 5.852360 34 H 4.228404 2.612896 1.929933 2.536989 3.130247 35 H 4.925147 2.758465 2.164596 1.092145 2.157142 36 H 8.140340 5.745049 5.875916 4.952010 5.670040 37 H 8.551636 6.507010 6.800593 6.305913 7.054920 38 H 9.971367 8.272066 8.529083 8.267971 8.875454 39 H 8.406025 7.187965 6.900366 7.063015 7.226812 40 H 6.671089 5.059770 4.591113 4.600658 4.799930 41 H 3.845474 3.805528 2.729188 3.872210 3.824272 42 H 5.420339 6.093615 5.424312 6.172692 6.096029 43 H 4.995639 5.041200 4.682369 5.083124 5.380598 44 H 2.757653 1.090408 2.183195 2.830087 4.241102 45 H 3.311291 1.089473 2.177598 2.737750 4.172822 46 H 5.962893 4.191614 2.756407 2.160422 1.090823 47 H 6.804457 4.716024 3.505984 2.174092 1.092175 48 H 5.817982 4.242246 2.819508 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432066 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611651 5.701359 0.000000 20 C 3.594663 2.534811 1.472625 4.228848 0.000000 21 C 4.717840 3.031813 2.501272 3.717830 1.398058 22 C 5.971168 4.407067 3.771531 2.452554 2.418331 23 C 6.316179 5.201804 4.266671 1.434707 2.794145 24 C 5.532160 4.934320 3.760149 2.454302 2.417466 25 C 4.150508 3.753986 2.484056 3.720370 1.397432 26 C 3.861535 6.242012 5.752541 10.273633 6.754815 27 C 4.881607 7.248094 6.571906 10.538436 7.387207 28 C 6.132601 8.535311 7.922263 11.879560 8.767524 29 C 6.571725 8.977677 8.550294 12.907350 9.545169 30 C 5.856537 8.192230 7.943520 12.700858 9.071469 31 C 4.511849 6.830014 6.585495 11.448788 7.735061 32 H 6.708743 7.883312 6.941339 8.596999 6.968264 33 H 5.715846 7.639320 7.176456 11.125355 7.994722 34 H 2.505667 4.245225 3.222509 7.079030 3.802272 35 H 2.120442 4.264711 4.329263 9.791346 5.697331 36 H 3.491111 1.079132 2.201898 6.600789 2.930569 37 H 4.823600 2.746429 2.724130 4.583339 2.156613 38 H 6.860748 5.074133 4.646184 2.668897 3.401941 39 H 6.173053 5.871999 4.629505 2.672214 3.400689 40 H 3.766185 4.018017 2.680110 4.594712 2.145605 41 H 4.912537 7.164001 6.314241 9.796376 6.944124 42 H 7.637150 10.045070 9.628273 13.928194 10.617632 43 H 6.489904 8.735794 8.628750 13.577606 9.831278 44 H 3.389179 5.145216 4.979004 9.790052 6.073095 45 H 2.551500 3.920240 3.492193 8.027760 4.408020 46 H 2.761983 4.796948 4.202274 8.596123 5.104600 47 H 2.690878 4.480886 4.406141 9.457123 5.600334 48 H 3.434349 5.704192 5.410981 10.255191 6.538547 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406330 1.397485 0.000000 24 C 2.780699 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407445 1.384415 0.000000 26 C 8.019419 9.055878 9.010490 7.906695 6.701312 27 C 8.710589 9.615760 9.373392 8.157545 7.076334 28 C 10.091450 10.999009 10.737161 9.503172 8.444359 29 C 10.829590 11.836176 11.702576 10.525976 9.386837 30 C 10.289404 11.394235 11.422278 10.340491 9.114432 31 C 8.930745 10.057802 10.142679 9.109419 7.852643 32 H 7.748512 8.151327 7.826971 7.044579 6.583016 33 H 9.020298 9.952657 9.971126 9.051058 8.020874 34 H 5.125616 6.001301 5.830365 4.707229 3.532709 35 H 6.794512 8.060681 8.386917 7.530285 6.158574 36 H 2.929820 4.248302 5.263266 5.269920 4.273334 37 H 1.084300 2.132835 3.384504 3.864728 3.394566 38 H 2.146707 1.083867 2.151699 3.398587 3.866357 39 H 3.864562 3.398808 2.151046 1.083880 2.146604 40 H 3.387749 3.865442 3.390615 2.142934 1.082932 41 H 8.287144 9.077858 8.702648 7.432989 6.453035 42 H 11.907882 12.903875 12.742993 11.547177 10.429435 43 H 10.999889 12.156946 12.270455 11.237327 9.979050 44 H 7.031623 8.173767 8.474243 7.697840 6.476038 45 H 5.349077 6.434994 6.719246 5.996008 4.816165 46 H 6.457724 7.444861 7.324564 6.168803 4.938802 47 H 6.796207 7.952774 8.107181 7.141620 5.828972 48 H 7.839935 8.942174 8.942942 7.832031 6.550455 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401613 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785401 2.380334 1.389171 0.000000 31 C 1.392021 2.375724 2.716026 2.388277 1.381738 32 H 5.611071 5.565212 6.393818 7.183342 7.219570 33 H 3.042793 3.466398 3.851961 3.895633 3.512735 34 H 3.200700 3.615450 4.999266 5.878890 5.635983 35 H 2.748392 4.026709 4.977716 5.028597 4.074115 36 H 7.296484 8.323279 9.605066 10.016835 9.187253 37 H 8.320010 9.150073 10.514255 11.136911 10.472964 38 H 10.033013 10.637622 12.021207 12.827314 12.339097 39 H 8.129642 8.196826 9.492671 10.610099 10.565906 40 H 5.882800 6.142710 7.491846 8.486129 8.306162 41 H 2.144378 1.081201 2.145030 3.400279 3.866459 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867987 3.379517 2.166306 1.083303 44 H 2.716111 3.950517 4.873485 4.922901 3.996109 45 H 3.453907 4.477319 5.691414 6.104957 5.400443 46 H 3.319505 3.663695 4.763725 5.475586 5.252236 47 H 4.012903 4.735704 5.661633 5.993425 5.440229 48 H 2.672695 3.195755 3.950276 4.277200 3.896966 31 32 33 34 35 31 C 0.000000 32 H 6.483912 0.000000 33 H 3.058034 4.158280 0.000000 34 H 4.434145 4.814132 4.817102 0.000000 35 H 2.805574 7.113623 4.799778 3.531277 0.000000 36 H 7.828598 8.693404 8.580003 5.281656 5.211911 37 H 9.094945 8.248277 9.230052 5.663441 6.806646 38 H 10.988981 8.918125 10.804198 7.026510 8.930668 39 H 9.408763 7.054984 9.294860 4.979353 8.067556 40 H 7.100189 6.208655 7.414048 2.736096 5.613537 41 H 3.363485 5.185948 4.004744 3.177893 4.516088 42 H 3.384171 7.961012 4.658053 6.930637 6.036836 43 H 2.129967 8.021334 4.066506 6.552395 4.538964 44 H 2.769755 5.161919 2.731031 3.613386 2.597069 45 H 4.082222 4.579218 3.808966 2.518569 3.043981 46 H 4.256866 7.273078 6.134716 2.689211 3.057134 47 H 4.448059 8.510506 6.798356 3.945912 2.526000 48 H 3.098792 7.810762 5.670063 3.788983 2.475702 36 37 38 39 40 36 H 0.000000 37 H 2.316695 0.000000 38 H 4.714122 2.460132 0.000000 39 H 6.282434 4.948540 4.291517 0.000000 40 H 4.739773 4.288342 4.949276 2.474888 0.000000 41 H 8.239549 8.838539 10.122287 7.367849 5.472374 42 H 11.080163 12.219787 13.899441 11.591220 9.509637 43 H 9.681031 11.097957 13.068796 11.517206 9.215177 44 H 6.043259 7.053016 8.983046 8.205707 6.031990 45 H 4.831092 5.465734 7.258948 6.560950 4.499950 46 H 5.806102 6.889793 8.470742 6.395606 4.056801 47 H 5.370649 6.979054 8.883820 7.560526 5.167386 48 H 6.700233 8.116089 9.932184 8.098359 5.710627 41 42 43 44 45 41 H 0.000000 42 H 4.279981 0.000000 43 H 4.949126 2.532338 0.000000 44 H 4.441463 5.919383 4.469395 0.000000 45 H 4.560390 7.160316 6.041327 1.774007 0.000000 46 H 3.499684 6.436940 6.087569 4.752826 4.375513 47 H 4.900822 6.914313 6.022258 4.939804 4.826465 48 H 3.547638 5.178833 4.598620 4.434809 4.737050 46 47 48 46 H 0.000000 47 H 1.776633 0.000000 48 H 1.771026 1.771518 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338054 0.0735399 0.0655830 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1352986393 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0941920860 Hartrees. 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-44707.chk" B after Tr= -0.000089 0.000011 0.000002 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001479 -0.000001114 -0.000000795 2 9 0.000000443 -0.000000266 -0.000000008 3 9 0.000000154 0.000000275 0.000000348 4 8 0.000000477 -0.000000578 0.000000284 5 7 0.000000735 -0.000001741 0.000002846 6 7 -0.000002947 0.000000957 -0.000000478 7 7 -0.000000707 -0.000001200 0.000000646 8 7 0.000002153 -0.000001052 0.000000793 9 7 -0.000000076 0.000000174 -0.000000067 10 6 0.000001045 0.000001214 -0.000000650 11 6 0.000000044 0.000002047 -0.000001195 12 6 0.000000545 -0.000000242 -0.000000807 13 6 -0.000001089 0.000000438 -0.000000975 14 6 0.000000714 0.000000927 0.000000408 15 6 0.000000148 0.000000102 -0.000000452 16 6 -0.000002354 0.000001341 -0.000000080 17 6 -0.000000128 0.000000140 -0.000001502 18 6 -0.000000380 -0.000000252 0.000000636 19 6 -0.000000688 0.000000147 0.000000224 20 6 0.000000354 -0.000000331 -0.000000295 21 6 -0.000000055 -0.000000282 -0.000000331 22 6 0.000000056 -0.000000132 -0.000000068 23 6 -0.000000144 0.000000163 -0.000000303 24 6 -0.000000372 0.000000068 0.000000144 25 6 -0.000000016 -0.000000005 0.000000423 26 6 -0.000000328 -0.000000773 0.000000517 27 6 0.000000161 0.000000086 0.000000373 28 6 0.000000712 0.000000395 0.000000011 29 6 -0.000000273 0.000000093 0.000000184 30 6 0.000000242 0.000000010 -0.000000139 31 6 -0.000000326 0.000000244 -0.000000252 32 1 -0.000000436 0.000000263 0.000000551 33 1 0.000000053 0.000000165 0.000000569 34 1 0.000000299 -0.000000000 0.000000623 35 1 -0.000000088 -0.000000389 -0.000000173 36 1 -0.000000179 -0.000000369 -0.000000210 37 1 -0.000000352 -0.000000087 -0.000000043 38 1 -0.000000320 -0.000000198 -0.000000136 39 1 -0.000000001 0.000000215 0.000000170 40 1 0.000000150 0.000000070 -0.000000122 41 1 0.000000314 0.000000354 -0.000000087 42 1 0.000000450 0.000000210 0.000000088 43 1 0.000000099 -0.000000081 0.000000063 44 1 -0.000000271 -0.000000074 -0.000000023 45 1 -0.000000027 -0.000000505 -0.000000139 46 1 0.000000300 -0.000000317 0.000000325 47 1 0.000000002 -0.000000312 -0.000000671 48 1 0.000000433 0.000000201 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002947 RMS 0.000000684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002099 RMS 0.000000374 Search for a local minimum. Step number 24 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 DE= 1.91D-10 DEPred=-1.79D-11 R=-1.07D+01 Trust test=-1.07D+01 RLast= 3.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 1 1 0 1 ITU= 1 0 0 0 Eigenvalues --- 0.00004 0.00250 0.00314 0.00410 0.00610 Eigenvalues --- 0.00914 0.01026 0.01218 0.01573 0.01631 Eigenvalues --- 0.01825 0.01917 0.02070 0.02105 0.02137 Eigenvalues --- 0.02176 0.02191 0.02213 0.02223 0.02227 Eigenvalues --- 0.02231 0.02243 0.02258 0.02264 0.02277 Eigenvalues --- 0.02283 0.02303 0.02306 0.02330 0.02433 Eigenvalues --- 0.02466 0.02529 0.03075 0.03607 0.04508 Eigenvalues --- 0.04903 0.05110 0.05187 0.05487 0.05559 Eigenvalues --- 0.05640 0.05812 0.06230 0.06545 0.07058 Eigenvalues --- 0.07595 0.07886 0.08383 0.09757 0.12919 Eigenvalues --- 0.14834 0.15523 0.15867 0.15985 0.15999 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16013 Eigenvalues --- 0.16060 0.16148 0.16258 0.17865 0.18207 Eigenvalues --- 0.18730 0.19746 0.21745 0.22003 0.22067 Eigenvalues --- 0.22469 0.22963 0.23508 0.23760 0.23820 Eigenvalues --- 0.24085 0.24403 0.24643 0.24932 0.24981 Eigenvalues --- 0.25041 0.25609 0.25725 0.25898 0.25963 Eigenvalues --- 0.26741 0.28679 0.28758 0.30094 0.31135 Eigenvalues --- 0.32878 0.33290 0.34340 0.34617 0.34710 Eigenvalues --- 0.34776 0.35028 0.35168 0.35465 0.35534 Eigenvalues --- 0.35570 0.35584 0.35614 0.35644 0.35764 Eigenvalues --- 0.35893 0.35971 0.36074 0.36118 0.37482 Eigenvalues --- 0.40194 0.40609 0.40788 0.42438 0.42873 Eigenvalues --- 0.43492 0.45384 0.46106 0.46448 0.46598 Eigenvalues --- 0.47023 0.47146 0.47406 0.47461 0.48203 Eigenvalues --- 0.48326 0.48658 0.49671 0.50594 0.51803 Eigenvalues --- 0.53318 0.53579 0.54152 0.56910 0.57595 Eigenvalues --- 0.62478 0.64631 1.30066 Eigenvalue 1 is 4.34D-05 Eigenvector: D75 D76 D73 D74 D61 1 -0.26534 -0.26500 -0.24761 -0.24727 -0.23887 D62 D55 D60 D58 D56 1 -0.23429 -0.23087 -0.22813 -0.22766 -0.22629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.38305697D-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= 1.00000000D-04 Quartic linear search produced a step of -0.92586. Iteration 1 RMS(Cart)= 0.00038298 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 -0.00001 -0.00007 -0.00007 3.28305 R2 3.25237 -0.00000 -0.00000 -0.00002 -0.00003 3.25234 R3 2.56799 -0.00000 -0.00000 0.00000 0.00000 2.56800 R4 2.53436 -0.00000 -0.00000 -0.00001 -0.00001 2.53436 R5 2.65095 0.00000 0.00000 0.00002 0.00003 2.65097 R6 1.84004 0.00000 0.00000 -0.00001 -0.00000 1.84004 R7 2.55415 -0.00000 -0.00001 -0.00008 -0.00008 2.55407 R8 2.54570 0.00000 0.00000 0.00002 0.00003 2.54573 R9 2.72666 -0.00000 -0.00000 0.00000 -0.00000 2.72666 R10 2.48936 0.00000 0.00000 0.00003 0.00003 2.48939 R11 2.56827 -0.00000 -0.00000 -0.00002 -0.00002 2.56825 R12 2.48546 -0.00000 -0.00000 0.00000 0.00000 2.48547 R13 2.45420 0.00000 0.00000 0.00003 0.00003 2.45423 R14 2.60921 -0.00000 -0.00000 0.00001 0.00001 2.60922 R15 2.18567 -0.00000 -0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 -0.00001 -0.00001 2.04205 R18 2.93059 -0.00000 -0.00000 0.00002 0.00002 2.93061 R19 2.06057 0.00000 0.00000 -0.00001 -0.00001 2.06057 R20 2.05881 -0.00000 -0.00000 -0.00000 -0.00000 2.05880 R21 2.95058 -0.00000 -0.00001 -0.00003 -0.00004 2.95054 R22 2.87829 -0.00000 -0.00000 -0.00002 -0.00002 2.87827 R23 2.89797 0.00000 0.00000 0.00001 0.00001 2.89798 R24 2.84359 -0.00000 -0.00000 -0.00001 -0.00001 2.84358 R25 2.06386 0.00000 0.00000 -0.00001 -0.00001 2.06384 R26 2.06136 0.00000 0.00000 -0.00000 -0.00000 2.06135 R27 2.06391 0.00000 0.00000 0.00001 0.00001 2.06392 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 -0.00000 -0.00000 0.00000 0.00000 2.57711 R30 2.03926 0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78286 -0.00000 -0.00000 -0.00000 -0.00000 2.78285 R32 2.71120 -0.00000 -0.00000 -0.00001 -0.00001 2.71120 R33 2.64195 -0.00000 -0.00000 0.00001 0.00000 2.64195 R34 2.64076 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 -0.00000 0.00000 -0.00001 -0.00001 2.61440 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64086 -0.00000 -0.00000 0.00000 0.00000 2.64087 R38 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 -0.00000 -0.00001 -0.00001 2.63928 R40 2.61617 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 -0.00000 -0.00000 -0.00000 -0.00000 2.04823 R42 2.04644 0.00000 0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 -0.00000 -0.00000 -0.00001 -0.00001 2.62957 R44 2.63054 -0.00000 0.00000 0.00002 0.00002 2.63056 R45 2.61577 0.00000 0.00000 0.00000 0.00000 2.61578 R46 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 0.00000 0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 -0.00000 -0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 -0.00000 -0.00000 2.61110 R51 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 0.00000 0.00000 0.00001 0.00001 1.55984 A2 1.87130 0.00000 -0.00000 -0.00002 -0.00002 1.87128 A3 1.91139 0.00000 0.00000 0.00002 0.00002 1.91141 A4 2.10248 0.00000 -0.00000 0.00007 0.00007 2.10255 A5 2.26616 -0.00000 -0.00000 -0.00006 -0.00006 2.26610 A6 1.78736 0.00000 0.00000 0.00001 0.00001 1.78737 A7 1.78766 0.00000 0.00000 0.00001 0.00002 1.78768 A8 1.96260 -0.00000 -0.00000 -0.00001 -0.00001 1.96259 A9 2.00995 -0.00000 -0.00000 -0.00002 -0.00002 2.00993 A10 2.12365 -0.00000 -0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 0.00000 0.00000 0.00002 0.00003 2.14959 A12 1.92836 -0.00000 -0.00000 -0.00003 -0.00003 1.92833 A13 2.14303 0.00000 0.00000 -0.00001 -0.00000 2.14302 A14 2.21180 0.00000 0.00000 0.00003 0.00003 2.21183 A15 1.95291 0.00000 0.00000 0.00003 0.00003 1.95294 A16 1.91093 -0.00000 0.00000 -0.00001 -0.00001 1.91092 A17 1.85399 -0.00000 -0.00000 0.00002 0.00001 1.85400 A18 1.92479 -0.00000 -0.00000 -0.00001 -0.00001 1.92478 A19 1.91806 -0.00000 -0.00000 -0.00002 -0.00002 1.91804 A20 1.90135 0.00000 0.00000 -0.00000 -0.00000 1.90135 A21 1.91807 -0.00000 0.00000 -0.00001 -0.00001 1.91806 A22 1.92542 0.00000 -0.00000 -0.00005 -0.00005 1.92537 A23 1.86601 0.00000 0.00000 -0.00002 -0.00002 1.86599 A24 1.91941 0.00000 -0.00000 0.00005 0.00004 1.91945 A25 1.90637 0.00000 0.00000 -0.00001 -0.00001 1.90636 A26 1.92782 -0.00000 -0.00000 0.00005 0.00005 1.92787 A27 1.93838 -0.00000 0.00000 0.00001 0.00001 1.93839 A28 1.92828 0.00000 0.00001 0.00000 0.00001 1.92829 A29 1.88523 0.00000 0.00000 0.00002 0.00002 1.88525 A30 1.91051 0.00000 -0.00000 0.00001 0.00001 1.91051 A31 1.90815 -0.00000 -0.00000 -0.00002 -0.00002 1.90813 A32 1.89248 0.00000 -0.00000 -0.00002 -0.00002 1.89246 A33 1.91399 -0.00000 0.00000 0.00000 0.00001 1.91399 A34 1.93145 0.00000 0.00000 0.00001 0.00001 1.93146 A35 1.93000 -0.00000 -0.00000 -0.00003 -0.00003 1.92997 A36 1.90149 -0.00000 0.00000 0.00001 0.00001 1.90151 A37 1.89358 0.00000 0.00000 0.00000 0.00000 1.89358 A38 1.89263 -0.00000 -0.00000 0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002199 0.000006 NO RMS Displacement 0.000383 0.000004 NO Predicted change in Energy=-7.149512D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003733 7.876657 6.631104 2 9 0 -2.036996 10.799116 2.860086 3 9 0 2.341941 9.517170 -0.057605 4 8 0 1.068349 8.393703 4.422180 5 7 0 1.132803 11.115827 5.112450 6 7 0 2.112038 10.809421 5.992172 7 7 0 2.806410 12.410049 4.556704 8 7 0 -0.505645 7.375439 6.475063 9 7 0 3.789914 4.382780 12.017859 10 6 0 3.088344 11.611584 5.619720 11 6 0 1.571706 12.064858 4.263044 12 6 0 -0.112302 10.386738 5.120459 13 6 0 -0.073926 9.166206 4.164509 14 6 0 -1.363356 8.304890 4.347115 15 6 0 -1.347344 7.084922 3.418037 16 6 0 -1.492581 7.846454 5.774501 17 6 0 -2.215714 7.206637 8.006661 18 6 0 -0.890253 7.013143 7.750702 19 6 0 3.003294 4.831935 11.298673 20 6 0 0.112350 6.461264 8.677436 21 6 0 -0.129594 6.398934 10.052991 22 6 0 0.812070 5.864202 10.914007 23 6 0 2.024262 5.386583 10.408598 24 6 0 2.280378 5.454139 9.037297 25 6 0 1.330517 5.987550 8.182991 26 6 0 0.038679 9.658035 2.727392 27 6 0 1.154876 9.346295 1.957186 28 6 0 1.257032 9.832238 0.665111 29 6 0 0.283144 10.631645 0.093134 30 6 0 -0.835652 10.951021 0.852136 31 6 0 -0.934609 10.461852 2.140591 32 1 0 4.037626 11.627465 6.135513 33 1 0 0.962243 12.462245 3.464078 34 1 0 0.964550 8.013906 5.312732 35 1 0 -2.224951 8.931340 4.106321 36 1 0 -2.763607 6.975705 8.907222 37 1 0 -1.055386 6.789375 10.460634 38 1 0 0.619960 5.821252 11.979847 39 1 0 3.222675 5.086614 8.647686 40 1 0 1.524498 6.037112 7.118730 41 1 0 1.941828 8.734487 2.375982 42 1 0 0.407229 10.991717 -0.920673 43 1 0 -1.632866 11.572543 0.462643 44 1 0 -0.927787 11.056466 4.845811 45 1 0 -0.261338 10.050040 6.145823 46 1 0 -0.450005 6.493364 3.604405 47 1 0 -2.226247 6.459286 3.588224 48 1 0 -1.344183 7.398805 2.372677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867846 0.000000 3 F 8.718162 5.415847 0.000000 4 O 4.661388 4.227211 4.790896 0.000000 5 N 5.468954 3.901420 5.545014 2.809018 0.000000 6 N 5.931311 5.198514 6.190522 3.064287 1.351553 7 N 7.655883 5.378867 5.465924 4.378355 2.187425 8 N 2.552648 5.209094 7.441204 2.780045 4.304850 9 N 9.347617 12.609007 13.201342 9.010481 10.003942 10 C 7.217062 5.877482 6.097188 3.983621 2.080202 11 C 6.639532 4.073466 5.074641 3.708918 1.347140 12 C 4.116179 2.997298 5.795844 2.419446 1.442886 13 C 4.041138 2.867327 4.877073 1.402835 2.481090 14 C 2.844437 2.980975 5.882212 2.434484 3.836393 15 C 3.700577 3.818660 5.621988 2.925198 5.026963 16 C 1.737314 4.184305 7.176929 2.947307 4.244968 17 C 1.721063 6.278939 9.546893 5.004269 5.905149 18 C 2.542824 6.290210 8.814017 4.101357 5.280639 19 C 8.193955 11.498762 12.302596 7.982254 9.014178 20 C 3.987579 7.568237 9.518959 4.770268 5.951084 21 C 4.706766 8.645095 10.865359 6.092636 6.946342 22 C 6.078945 9.865911 11.664516 6.971935 7.832018 23 C 6.763923 10.137523 11.256290 6.767108 7.852905 24 C 6.291279 9.239396 9.961388 5.604406 6.983987 25 C 4.976224 7.926199 9.021564 4.472361 5.980513 26 C 5.260090 2.372362 3.616776 2.351820 3.001793 27 C 6.426459 3.621321 2.344718 2.644071 3.617654 28 C 7.587588 4.074725 1.341124 4.027474 4.630534 29 C 7.819116 3.614847 2.345937 4.936149 5.113696 30 C 6.895561 2.344816 3.602868 4.786471 4.695982 31 C 5.579356 1.358925 4.057126 3.673517 3.678834 32 H 7.993429 6.950944 6.758949 4.712678 3.121927 33 H 6.840075 3.482275 4.793671 4.181178 2.135196 34 H 4.183804 4.773065 5.744347 0.973706 3.112930 35 H 2.844888 2.253223 6.207897 3.351812 4.130229 36 H 2.459693 7.191265 10.625149 6.067142 6.835416 37 H 4.432103 8.649273 11.384904 6.599019 7.218687 38 H 6.779741 10.724206 12.709260 7.996055 8.686581 39 H 7.114710 9.684685 9.807528 5.782116 7.294989 40 H 4.911882 7.314163 8.017406 3.610122 5.474663 41 H 6.580312 4.508668 2.587475 2.250782 3.716659 42 H 8.852548 4.506159 2.581140 5.977694 6.077864 43 H 7.320435 2.551322 4.504921 5.751480 5.429385 44 H 4.196189 2.289034 6.091308 3.354747 2.078617 45 H 3.532679 3.809218 6.748595 2.735410 2.036515 46 H 4.194751 4.648877 5.508964 2.566212 5.113379 47 H 3.445656 4.404557 6.596291 3.910475 5.940526 48 H 4.595286 3.504236 4.897066 3.318222 5.240045 6 7 8 9 10 6 N 0.000000 7 N 2.259365 0.000000 8 N 4.344846 6.324328 0.000000 9 N 8.968049 11.003326 7.624331 0.000000 10 C 1.317331 1.359057 5.620792 9.679050 0.000000 11 C 2.204079 1.315252 5.585613 11.138759 2.084759 12 C 2.426155 3.595899 3.325297 9.942280 3.463184 13 C 3.289216 4.355763 2.954977 9.974243 4.254111 14 C 4.588818 5.855187 2.475421 10.038897 5.689586 15 C 5.697840 6.848884 3.184064 10.375448 6.709203 16 C 4.671170 6.386764 1.298725 8.881516 5.931698 17 C 5.980606 8.012455 2.301873 7.754447 7.296168 18 C 5.149554 7.279666 1.380738 6.857944 6.443290 19 C 8.042614 10.144986 6.484542 1.156607 8.844286 20 C 5.487792 7.721815 2.463347 5.385443 6.688196 21 C 6.400591 8.658106 3.727807 4.825777 7.561795 22 C 7.097152 9.340279 4.870773 3.504377 8.138999 23 C 6.994262 9.175266 5.082192 2.591306 7.925671 24 C 6.162806 8.290785 4.244804 3.508598 7.088496 25 C 5.353588 7.521749 2.866138 4.830127 6.425735 26 C 4.035256 4.310487 4.421716 11.323111 4.634907 27 C 4.397500 4.344151 5.201232 11.523760 4.720591 28 C 5.483019 4.918351 6.549690 12.845115 5.573860 29 C 6.178601 5.427067 7.207919 13.912039 6.274757 30 C 5.926963 5.396036 6.671657 13.755400 6.209987 31 C 4.923163 4.860895 5.338315 12.523444 5.441542 32 H 2.097054 2.149644 6.231881 9.335354 1.080477 33 H 3.231890 2.144181 6.090675 12.101267 3.144952 34 H 3.097300 4.825982 1.979932 8.131819 4.189037 35 H 5.088526 6.133421 3.314782 10.929796 6.140455 36 H 6.853233 8.915391 3.342690 7.703762 8.157473 37 H 6.794152 9.020080 4.065767 5.629705 7.991161 38 H 7.934758 10.163458 5.829677 3.481272 8.948301 39 H 6.405918 8.398935 4.884606 3.489299 7.194571 40 H 4.938550 6.987246 2.515335 5.645386 5.980585 41 H 4.172667 4.360367 4.963829 10.738648 4.484865 42 H 7.122291 6.145681 8.282978 14.917313 7.095727 43 H 6.721782 6.096715 7.418592 14.649992 6.991909 44 H 3.258176 3.982462 4.047546 10.873503 4.127517 45 H 2.496634 4.184020 2.705842 9.111053 3.733038 46 H 5.558223 6.820431 3.003636 9.654930 6.540458 47 H 6.597223 7.853482 3.483339 10.562425 7.675808 48 H 6.056279 6.863670 4.187275 11.335119 6.923734 11 12 13 14 15 11 C 0.000000 12 C 2.527277 0.000000 13 C 3.334666 1.550810 0.000000 14 C 4.770641 2.548979 1.561359 0.000000 15 C 5.833923 3.914788 2.551579 1.533546 0.000000 16 C 5.428563 2.964116 2.519206 1.504756 2.480715 17 C 7.208435 4.782002 4.815526 3.914709 4.671654 18 C 6.613987 4.347934 4.261789 3.671082 4.357301 19 C 10.191404 8.873168 8.896712 8.913653 9.279463 20 C 7.281267 5.302065 5.264780 4.932377 5.493717 21 C 8.277718 6.342929 6.506543 6.140998 6.780568 22 C 9.124719 7.407631 7.565972 7.335768 7.895744 23 C 9.086914 7.584911 7.594510 7.532200 7.944811 24 C 8.185189 6.737735 6.562488 6.587973 6.884468 25 C 7.235871 5.551008 5.312674 5.228858 5.574940 26 C 3.240555 2.506107 1.523116 2.533813 3.003159 27 C 3.589054 3.562943 2.532718 3.624608 3.675459 28 C 4.246025 4.693897 3.802740 4.770365 4.680718 29 C 4.593761 5.048798 4.341787 5.120656 5.127643 30 C 4.320913 4.365803 3.838959 4.415355 4.668233 31 C 3.654593 3.092159 2.552591 3.115294 3.633989 32 H 3.127014 4.448780 5.181459 6.588512 7.550979 33 H 1.080605 2.864607 3.525354 4.844767 5.852513 34 H 4.228557 2.612836 1.929933 2.536974 3.130133 35 H 4.925251 2.758613 2.164592 1.092139 2.157125 36 H 8.140197 5.744923 5.875883 4.951970 5.669998 37 H 8.552337 6.507526 6.801013 6.306088 7.054839 38 H 9.971835 8.272308 8.529344 8.268047 8.875344 39 H 8.405158 7.187121 6.899965 7.062853 7.226862 40 H 6.670150 5.058800 4.590600 4.600475 4.800053 41 H 3.845694 3.805461 2.729189 3.872229 3.824342 42 H 5.420199 6.093537 5.424305 6.172812 6.096391 43 H 4.995468 5.041181 4.682368 5.083239 5.380950 44 H 2.757524 1.090405 2.183193 2.830121 4.241194 45 H 3.311254 1.089471 2.177588 2.737762 4.172787 46 H 5.963445 4.191757 2.756671 2.160430 1.090822 47 H 6.804577 4.716078 3.505996 2.174109 1.092179 48 H 5.817899 4.242121 2.819206 2.172502 1.091472 16 17 18 19 20 16 C 0.000000 17 C 2.432042 0.000000 18 C 2.227685 1.363745 0.000000 19 C 7.734126 6.611702 5.701357 0.000000 20 C 3.594661 2.534837 1.472623 4.228848 0.000000 21 C 4.717894 3.031789 2.501277 3.717822 1.398061 22 C 5.971203 4.407070 3.771533 2.452551 2.418334 23 C 6.316170 5.201854 4.266673 1.434703 2.794149 24 C 5.532110 4.934400 3.760149 2.454296 2.417467 25 C 4.150450 3.754067 2.484056 3.720363 1.397430 26 C 3.861535 6.241980 5.752566 10.273609 6.754834 27 C 4.881644 7.248114 6.571984 10.538476 7.387288 28 C 6.132665 8.535344 7.922356 11.879609 8.767617 29 C 6.571790 8.977688 8.550367 12.907361 9.545234 30 C 5.856583 8.192204 7.943556 12.700821 9.071490 31 C 4.511866 6.829965 6.585507 11.448734 7.735061 32 H 6.708917 7.883475 6.941527 8.596936 6.968415 33 H 5.715745 7.639102 7.176322 11.125125 7.994572 34 H 2.505747 4.245352 3.222657 7.079047 3.802391 35 H 2.120417 4.264662 4.329251 9.791302 5.697310 36 H 3.491082 1.079132 2.201907 6.600904 2.930627 37 H 4.823733 2.746352 2.724164 4.583314 2.156632 38 H 6.860802 5.074105 4.646183 2.668900 3.401941 39 H 6.172969 5.872094 4.629500 2.672213 3.400687 40 H 3.766091 4.018134 2.680121 4.594694 2.145608 41 H 4.912606 7.164079 6.314374 9.796481 6.944267 42 H 7.637232 10.045096 9.628357 13.928205 10.617705 43 H 6.489935 8.735734 8.628755 13.577531 9.831265 44 H 3.389046 5.144989 4.978781 9.789669 6.072817 45 H 2.551398 3.920107 3.491979 8.027348 4.407723 46 H 2.761727 4.796493 4.201877 8.595777 5.104205 47 H 2.691154 4.481209 4.406571 9.457664 5.600814 48 H 3.434359 5.704233 5.410910 10.254892 6.538384 21 22 23 24 25 21 C 0.000000 22 C 1.383480 0.000000 23 C 2.406326 1.397486 0.000000 24 C 2.780690 2.417875 1.396648 0.000000 25 C 2.407916 2.782525 2.407440 1.384414 0.000000 26 C 8.019629 9.056045 9.010481 7.906507 6.701109 27 C 8.710847 9.615983 9.373447 8.157426 7.076204 28 C 10.091709 10.999235 10.737226 9.503078 8.444261 29 C 10.829818 11.836367 11.702606 10.525853 9.386714 30 C 10.289594 11.394383 11.422261 10.340320 9.114262 31 C 8.930925 10.057937 10.142643 9.109220 7.852437 32 H 7.749187 8.151897 7.826973 7.044021 6.582496 33 H 9.020511 9.952797 9.970919 9.050514 8.020314 34 H 5.125948 6.001563 5.830409 4.707037 3.532483 35 H 6.794592 8.060733 8.386883 7.530169 6.158449 36 H 2.929756 4.248304 5.263376 5.270092 4.273501 37 H 1.084300 2.132811 3.384489 3.864721 3.394571 38 H 2.146701 1.083867 2.151703 3.398583 3.866350 39 H 3.864554 3.398804 2.151043 1.083879 2.146599 40 H 3.387746 3.865433 3.390602 2.142921 1.082930 41 H 8.287464 9.078147 8.702768 7.432928 6.452962 42 H 11.908112 12.904067 12.743026 11.547062 10.429326 43 H 11.000038 12.157050 12.270400 11.237128 9.978856 44 H 7.031674 8.173720 8.473887 7.697204 6.475385 45 H 5.349196 6.434984 6.718858 5.995270 4.815380 46 H 6.457231 7.444390 7.324206 6.168573 4.938578 47 H 6.796529 7.953150 8.107714 7.142296 5.829665 48 H 7.839783 8.941966 8.942678 7.831752 6.550223 26 27 28 29 30 26 C 0.000000 27 C 1.391508 0.000000 28 C 2.401611 1.384209 0.000000 29 C 2.819042 2.426259 1.383715 0.000000 30 C 2.439847 2.785406 2.380332 1.389169 0.000000 31 C 1.392030 2.375722 2.716017 2.388271 1.381736 32 H 5.611196 5.565285 6.393734 7.183185 7.219452 33 H 3.042904 3.466551 3.852019 3.895579 3.512614 34 H 3.200684 3.615408 4.999226 5.878867 5.635982 35 H 2.748372 4.026686 4.977725 5.028643 4.074185 36 H 7.296437 8.323293 9.605088 10.016823 9.187195 37 H 8.320410 9.150504 10.514683 11.137314 10.473338 38 H 10.033280 10.637942 12.021528 12.827599 12.339339 39 H 8.129305 8.196552 9.492428 10.609834 10.565599 40 H 5.882397 6.142381 7.491577 8.485853 8.305842 41 H 2.144389 1.081199 2.145013 3.400270 3.866461 42 H 3.901656 3.398303 2.140390 1.082983 2.165471 43 H 3.404188 3.867990 3.379522 2.166315 1.083303 44 H 2.716130 3.950484 4.873440 4.922882 3.996129 45 H 3.453889 4.477231 5.691317 6.104898 5.400437 46 H 3.320107 3.664450 4.764610 5.476487 5.253039 47 H 4.012844 4.735725 5.661680 5.993436 5.440185 48 H 2.672499 3.195410 3.950152 4.277355 3.897292 31 32 33 34 35 31 C 0.000000 32 H 6.483917 0.000000 33 H 3.057979 4.158294 0.000000 34 H 4.434154 4.814413 4.817182 0.000000 35 H 2.805627 7.113831 4.799788 3.531293 0.000000 36 H 7.828521 8.693562 8.579737 5.281796 5.211843 37 H 9.095317 8.249398 9.230605 5.663966 6.806849 38 H 10.989214 8.919014 10.804549 7.026870 8.930766 39 H 9.408426 7.053928 9.294045 4.978964 8.067375 40 H 7.099817 6.207623 7.413161 2.735487 5.613336 41 H 3.363493 5.186112 4.004961 3.177862 4.516068 42 H 3.384173 7.960761 4.657954 6.930606 6.036903 43 H 2.129955 8.021157 4.066297 6.552391 4.539042 44 H 2.769806 5.161850 2.730863 3.613326 2.597237 45 H 4.082250 4.579244 3.808889 2.518469 3.044147 46 H 4.257522 7.273537 6.135281 2.689125 3.057136 47 H 4.447977 8.510868 6.798337 3.946132 2.525763 48 H 3.099011 7.810530 5.670024 3.788473 2.475871 36 37 38 39 40 36 H 0.000000 37 H 2.316425 0.000000 38 H 4.714054 2.460092 0.000000 39 H 6.282642 4.948533 4.291517 0.000000 40 H 4.739990 4.288359 4.949267 2.474865 0.000000 41 H 8.239631 8.839024 10.122673 7.367619 5.472080 42 H 11.080166 12.220191 13.899726 11.590965 9.509385 43 H 9.680930 11.098289 13.068993 11.516878 9.214849 44 H 6.043004 7.053409 8.983176 8.204859 6.031068 45 H 4.830963 5.466264 7.259144 6.559974 4.498817 46 H 5.805624 6.889266 8.470218 6.395483 4.056761 47 H 5.370958 6.979248 8.884106 7.561292 5.168249 48 H 6.700303 8.116025 9.931982 8.098035 5.710391 41 42 43 44 45 41 H 0.000000 42 H 4.279955 0.000000 43 H 4.949128 2.532373 0.000000 44 H 4.441433 5.919358 4.469411 0.000000 45 H 4.560298 7.160245 6.041328 1.774000 0.000000 46 H 3.500360 6.437885 6.088341 4.753027 4.375425 47 H 4.900910 6.914353 6.022188 4.939796 4.826561 48 H 3.547101 5.179055 4.599092 4.434891 4.736901 46 47 48 46 H 0.000000 47 H 1.776643 0.000000 48 H 1.771027 1.771521 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338086 0.0735409 0.0655821 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1366050481 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0954986911 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000420 -0.000062 0.000150 Rot= 1.000000 0.000005 -0.000006 0.000009 Ang= 0.00 deg. B after Tr= -0.000332 -0.000073 0.000148 Rot= 1.000000 0.000005 -0.000005 0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827037 A.U. after 6 cycles NFock= 6 Conv=0.67D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011035 0.000002683 0.000003339 2 9 0.000002283 -0.000005349 0.000004504 3 9 0.000002955 0.000000200 -0.000001392 4 8 -0.000000099 0.000003009 0.000005387 5 7 -0.000022208 0.000023585 -0.000023029 6 7 0.000021381 -0.000000263 0.000017062 7 7 -0.000004351 0.000012635 -0.000000912 8 7 -0.000011667 0.000006169 -0.000005979 9 7 0.000002365 -0.000001578 -0.000001724 10 6 -0.000009447 -0.000016124 0.000000313 11 6 0.000009569 -0.000020172 0.000003335 12 6 -0.000001710 -0.000012948 -0.000000039 13 6 0.000014935 -0.000002420 0.000003901 14 6 -0.000006862 0.000000953 -0.000003073 15 6 0.000001172 0.000003570 0.000000644 16 6 0.000018932 -0.000012139 0.000001963 17 6 -0.000000879 -0.000005890 0.000006703 18 6 0.000002980 0.000003383 -0.000008201 19 6 -0.000002969 0.000002127 0.000006517 20 6 -0.000002207 -0.000001487 0.000003599 21 6 -0.000000432 0.000002306 0.000001133 22 6 0.000000827 -0.000001916 0.000000099 23 6 0.000000688 -0.000001284 -0.000000753 24 6 0.000000424 0.000000752 -0.000001527 25 6 -0.000000240 -0.000002296 -0.000001676 26 6 -0.000005110 0.000008715 -0.000002390 27 6 0.000003636 0.000001471 -0.000006955 28 6 -0.000003955 -0.000001397 0.000001331 29 6 0.000004020 0.000000569 -0.000001058 30 6 0.000000769 -0.000001300 0.000000855 31 6 0.000000413 -0.000001290 0.000004216 32 1 0.000000239 0.000000673 -0.000000435 33 1 -0.000001625 0.000004266 -0.000000001 34 1 -0.000000255 0.000000413 0.000000156 35 1 -0.000002145 0.000006447 -0.000003534 36 1 0.000000512 -0.000000038 -0.000000617 37 1 -0.000000069 0.000000264 -0.000001926 38 1 0.000000301 -0.000000167 0.000000278 39 1 0.000000246 0.000000102 0.000000344 40 1 -0.000000411 0.000001114 0.000000120 41 1 -0.000000695 -0.000000624 0.000002176 42 1 -0.000001744 0.000000364 -0.000000363 43 1 0.000000615 0.000000358 -0.000001459 44 1 -0.000001908 0.000002075 -0.000001311 45 1 0.000000341 0.000000968 0.000000975 46 1 0.000000500 0.000000156 -0.000002525 47 1 0.000002636 0.000001228 0.000002374 48 1 -0.000000717 -0.000001874 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023585 RMS 0.000006159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020710 RMS 0.000003330 Search for a local minimum. Step number 25 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 DE= 1.40D-08 DEPred=-7.15D-10 R=-1.95D+01 Trust test=-1.95D+01 RLast= 2.39D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 1 1 0 ITU= 1 1 0 0 0 Eigenvalues --- 0.00017 0.00271 0.00314 0.00368 0.00428 Eigenvalues --- 0.00807 0.01020 0.01197 0.01552 0.01613 Eigenvalues --- 0.01823 0.01916 0.02006 0.02106 0.02137 Eigenvalues --- 0.02176 0.02190 0.02210 0.02214 0.02224 Eigenvalues --- 0.02230 0.02238 0.02250 0.02264 0.02268 Eigenvalues --- 0.02283 0.02303 0.02306 0.02323 0.02391 Eigenvalues --- 0.02460 0.02532 0.03052 0.03594 0.04465 Eigenvalues --- 0.04742 0.05002 0.05144 0.05514 0.05564 Eigenvalues --- 0.05623 0.05784 0.06339 0.06447 0.07226 Eigenvalues --- 0.07652 0.07664 0.08400 0.09752 0.12906 Eigenvalues --- 0.14897 0.15684 0.15685 0.15981 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16013 Eigenvalues --- 0.16055 0.16142 0.16347 0.17855 0.18227 Eigenvalues --- 0.18780 0.19611 0.21494 0.22028 0.22306 Eigenvalues --- 0.22536 0.22960 0.23372 0.23643 0.23790 Eigenvalues --- 0.24164 0.24221 0.24529 0.24862 0.24998 Eigenvalues --- 0.25035 0.25506 0.25802 0.25924 0.26071 Eigenvalues --- 0.27092 0.28290 0.28826 0.29941 0.31315 Eigenvalues --- 0.32616 0.33274 0.34314 0.34600 0.34708 Eigenvalues --- 0.34776 0.35024 0.35181 0.35459 0.35534 Eigenvalues --- 0.35570 0.35586 0.35616 0.35626 0.35765 Eigenvalues --- 0.35885 0.36030 0.36112 0.36206 0.37833 Eigenvalues --- 0.39214 0.40463 0.40790 0.42365 0.42920 Eigenvalues --- 0.43486 0.45329 0.46117 0.46482 0.46571 Eigenvalues --- 0.47013 0.47124 0.47404 0.47569 0.48242 Eigenvalues --- 0.48347 0.48640 0.49855 0.51073 0.52596 Eigenvalues --- 0.53289 0.53581 0.54763 0.56994 0.57445 Eigenvalues --- 0.62494 0.64615 1.30072 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.08009413D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.03977 0.29981 0.66042 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00035017 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28305 0.00001 0.00007 -0.00000 0.00006 3.28311 R2 3.25234 0.00000 0.00002 -0.00000 0.00002 3.25236 R3 2.56800 -0.00000 -0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 0.00001 -0.00000 0.00001 2.53436 R5 2.65097 -0.00000 -0.00002 0.00000 -0.00002 2.65095 R6 1.84004 0.00000 0.00000 0.00000 0.00001 1.84004 R7 2.55407 0.00002 0.00008 -0.00000 0.00007 2.55414 R8 2.54573 -0.00001 -0.00002 0.00000 -0.00002 2.54570 R9 2.72666 -0.00000 -0.00000 -0.00000 -0.00000 2.72666 R10 2.48939 -0.00001 -0.00003 -0.00000 -0.00003 2.48936 R11 2.56825 0.00001 0.00002 -0.00000 0.00002 2.56826 R12 2.48547 -0.00000 -0.00000 -0.00000 -0.00001 2.48546 R13 2.45423 -0.00001 -0.00003 0.00000 -0.00003 2.45421 R14 2.60922 -0.00000 -0.00001 -0.00000 -0.00001 2.60921 R15 2.18567 0.00000 0.00000 -0.00000 0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04205 0.00000 0.00001 -0.00000 0.00001 2.04206 R18 2.93061 -0.00001 -0.00002 -0.00000 -0.00002 2.93058 R19 2.06057 0.00000 0.00001 0.00000 0.00001 2.06057 R20 2.05880 0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95054 0.00000 0.00003 -0.00000 0.00003 2.95057 R22 2.87827 0.00000 0.00002 -0.00000 0.00001 2.87829 R23 2.89798 -0.00000 -0.00001 -0.00000 -0.00001 2.89797 R24 2.84358 0.00000 0.00001 0.00000 0.00001 2.84359 R25 2.06384 0.00001 0.00001 0.00000 0.00001 2.06386 R26 2.06135 -0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06392 -0.00000 -0.00001 0.00000 -0.00001 2.06391 R28 2.06258 -0.00000 -0.00000 0.00000 -0.00000 2.06258 R29 2.57711 0.00000 -0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 -0.00000 -0.00000 -0.00000 -0.00000 2.03926 R31 2.78285 0.00000 0.00000 0.00000 0.00000 2.78286 R32 2.71120 0.00000 0.00001 0.00000 0.00001 2.71120 R33 2.64195 0.00000 -0.00000 -0.00000 -0.00001 2.64195 R34 2.64076 0.00000 0.00000 -0.00000 0.00000 2.64076 R35 2.61440 0.00000 0.00001 -0.00000 0.00001 2.61441 R36 2.04903 -0.00000 -0.00000 0.00000 -0.00000 2.04903 R37 2.64087 -0.00000 -0.00000 0.00000 -0.00000 2.64086 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63928 0.00000 0.00001 -0.00000 0.00001 2.63929 R40 2.61616 0.00000 0.00000 -0.00000 0.00000 2.61616 R41 2.04823 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 -0.00000 0.00000 0.00000 0.00000 2.04644 R43 2.62957 0.00000 0.00001 0.00000 0.00001 2.62958 R44 2.63056 -0.00001 -0.00002 -0.00000 -0.00002 2.63054 R45 2.61578 0.00000 -0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R47 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 0.00000 -0.00000 0.00000 2.62515 R49 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61110 0.00000 0.00000 -0.00000 0.00000 2.61111 R51 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55984 -0.00000 -0.00001 0.00000 -0.00001 1.55984 A2 1.87128 -0.00000 0.00002 0.00000 0.00002 1.87130 A3 1.91141 -0.00000 -0.00002 -0.00000 -0.00002 1.91139 A4 2.10255 -0.00001 -0.00006 -0.00001 -0.00007 2.10248 A5 2.26610 0.00001 0.00006 0.00000 0.00006 2.26616 A6 1.78737 -0.00000 -0.00001 0.00000 -0.00001 1.78736 A7 1.78768 -0.00000 -0.00001 0.00000 -0.00001 1.78767 A8 1.96259 0.00000 0.00001 -0.00000 0.00001 1.96260 A9 2.00993 0.00000 0.00002 -0.00000 0.00002 2.00995 A10 2.12365 -0.00000 0.00000 0.00000 0.00000 2.12365 A11 2.14959 -0.00000 -0.00002 0.00000 -0.00002 2.14956 A12 1.92833 0.00000 0.00002 -0.00000 0.00002 1.92835 A13 2.14302 0.00000 0.00000 0.00000 0.00001 2.14303 A14 2.21183 -0.00000 -0.00003 -0.00000 -0.00003 2.21180 A15 1.95294 -0.00001 -0.00003 -0.00000 -0.00003 1.95291 A16 1.91092 0.00000 0.00001 0.00000 0.00001 1.91094 A17 1.85400 0.00000 -0.00001 -0.00000 -0.00002 1.85398 A18 1.92478 0.00000 0.00001 -0.00000 0.00001 1.92479 A19 1.91804 0.00000 0.00002 0.00000 0.00002 1.91806 A20 1.90135 -0.00000 0.00000 -0.00000 0.00000 1.90135 A21 1.91806 -0.00000 0.00001 0.00000 0.00001 1.91807 A22 1.92537 0.00000 0.00005 0.00000 0.00005 1.92542 A23 1.86599 0.00000 0.00002 0.00000 0.00002 1.86601 A24 1.91945 -0.00000 -0.00004 -0.00000 -0.00005 1.91940 A25 1.90636 -0.00000 0.00001 0.00000 0.00001 1.90637 A26 1.92787 -0.00001 -0.00005 -0.00000 -0.00005 1.92782 A27 1.93839 0.00000 -0.00001 0.00000 -0.00001 1.93838 A28 1.92829 0.00000 -0.00000 0.00000 0.00000 1.92829 A29 1.88525 -0.00000 -0.00002 0.00000 -0.00002 1.88523 A30 1.91051 -0.00000 -0.00001 -0.00000 -0.00001 1.91050 A31 1.90813 0.00000 0.00002 -0.00000 0.00002 1.90815 A32 1.89246 0.00000 0.00002 0.00000 0.00002 1.89248 A33 1.91399 0.00000 -0.00000 0.00000 -0.00000 1.91399 A34 1.93146 -0.00000 -0.00001 -0.00000 -0.00001 1.93145 A35 1.92997 0.00000 0.00003 0.00000 0.00003 1.93000 A36 1.90151 0.00000 -0.00001 -0.00000 -0.00001 1.90149 A37 1.89358 -0.00000 -0.00000 0.00000 -0.00000 1.89358 A38 1.89263 0.00000 -0.00000 -0.00000 -0.00000 1.89263 A39 1.98377 -0.00000 -0.00001 0.00000 -0.00001 1.98376 A40 2.13781 0.00000 -0.00000 -0.00000 -0.00001 2.13780 A41 2.16147 -0.00000 0.00001 0.00000 0.00002 2.16148 A42 1.92862 -0.00000 -0.00001 0.00000 -0.00001 1.92862 A43 2.11511 0.00000 0.00002 -0.00000 0.00002 2.11514 A44 2.23920 0.00000 -0.00002 0.00000 -0.00001 2.23918 A45 1.98986 0.00000 0.00002 -0.00000 0.00002 1.98988 A46 2.08299 0.00000 0.00003 0.00000 0.00003 2.08302 A47 2.21027 -0.00001 -0.00004 -0.00000 -0.00004 2.21023 A48 2.11538 -0.00000 -0.00001 -0.00000 -0.00001 2.11537 A49 2.09193 0.00000 -0.00000 0.00000 -0.00000 2.09193 A50 2.07587 -0.00000 0.00001 -0.00000 0.00001 2.07588 A51 2.10805 0.00000 -0.00001 0.00000 -0.00001 2.10804 A52 2.09625 -0.00000 -0.00003 0.00000 -0.00003 2.09622 A53 2.07870 0.00000 0.00003 -0.00000 0.00003 2.07874 A54 2.09142 0.00000 0.00000 0.00000 0.00000 2.09142 A55 2.10212 0.00000 0.00000 -0.00000 0.00000 2.10213 A56 2.08960 -0.00000 -0.00000 0.00000 -0.00000 2.08960 A57 2.09402 -0.00000 0.00000 0.00000 0.00000 2.09402 A58 2.09751 0.00000 -0.00000 0.00000 -0.00000 2.09750 A59 2.09166 -0.00000 0.00000 -0.00000 0.00000 2.09166 A60 2.09290 0.00000 -0.00000 0.00000 -0.00000 2.09290 A61 2.08974 -0.00000 -0.00000 -0.00000 -0.00000 2.08973 A62 2.10054 0.00000 0.00001 -0.00000 0.00001 2.10055 A63 2.10641 -0.00000 -0.00001 0.00000 -0.00001 2.10640 A64 2.08100 -0.00000 -0.00001 0.00000 -0.00001 2.08099 A65 2.09576 0.00000 0.00002 -0.00000 0.00002 2.09578 A66 2.10507 0.00001 0.00001 0.00000 0.00001 2.10508 A67 2.13236 -0.00002 -0.00002 -0.00000 -0.00002 2.13234 A68 2.04529 0.00000 0.00001 0.00000 0.00001 2.04530 A69 2.09118 -0.00000 -0.00000 -0.00000 -0.00000 2.09118 A70 2.09003 -0.00000 -0.00002 0.00000 -0.00002 2.09001 A71 2.10192 0.00000 0.00003 0.00000 0.00003 2.10194 A72 2.07173 0.00000 0.00000 -0.00000 0.00000 2.07174 A73 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A74 2.13735 -0.00000 -0.00000 -0.00000 -0.00000 2.13734 A75 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 A76 2.09255 0.00000 0.00002 0.00000 0.00002 2.09257 A77 2.12623 -0.00000 -0.00002 -0.00000 -0.00002 2.12621 A78 2.07804 0.00000 0.00000 -0.00000 0.00000 2.07805 A79 2.12720 -0.00000 -0.00002 -0.00000 -0.00002 2.12719 A80 2.07794 0.00000 0.00001 0.00000 0.00001 2.07795 A81 2.07981 -0.00001 -0.00001 -0.00000 -0.00001 2.07980 A82 2.05324 0.00001 0.00002 0.00000 0.00002 2.05327 A83 2.15010 -0.00000 -0.00001 -0.00000 -0.00001 2.15009 A84 3.13941 0.00001 0.00008 0.00000 0.00009 3.13950 A85 3.14451 0.00000 0.00002 0.00000 0.00002 3.14453 D1 -0.00086 -0.00000 -0.00002 0.00000 -0.00002 -0.00088 D2 3.12332 -0.00000 0.00002 -0.00001 0.00001 3.12333 D3 0.00783 0.00000 0.00002 -0.00000 0.00002 0.00786 D4 -3.11161 -0.00000 0.00003 -0.00000 0.00003 -3.11158 D5 1.15820 -0.00000 0.00009 -0.00001 0.00008 1.15827 D6 -0.96110 -0.00000 0.00010 -0.00001 0.00009 -0.96101 D7 -3.05798 0.00000 0.00012 -0.00001 0.00011 -3.05787 D8 0.00893 -0.00000 0.00004 0.00000 0.00004 0.00897 D9 3.07362 -0.00000 -0.00026 -0.00003 -0.00029 3.07334 D10 -0.01103 -0.00000 -0.00009 -0.00000 -0.00009 -0.01112 D11 3.13148 0.00000 0.00006 0.00001 0.00007 3.13155 D12 -3.06628 0.00000 0.00026 0.00003 0.00029 -3.06599 D13 0.07623 0.00000 0.00041 0.00004 0.00045 0.07668 D14 -1.59054 0.00000 0.00003 -0.00002 0.00001 -1.59053 D15 2.55318 0.00000 0.00003 -0.00002 0.00001 2.55318 D16 0.50263 0.00000 0.00003 -0.00002 0.00001 0.50263 D17 1.45661 -0.00000 -0.00034 -0.00006 -0.00040 1.45621 D18 -0.68286 -0.00000 -0.00034 -0.00006 -0.00040 -0.68326 D19 -2.73341 -0.00000 -0.00034 -0.00006 -0.00040 -2.73381 D20 -0.00431 0.00000 0.00002 0.00000 0.00002 -0.00429 D21 3.13075 -0.00000 -0.00002 -0.00000 -0.00002 3.13073 D22 -0.00200 -0.00001 -0.00007 -0.00000 -0.00007 -0.00208 D23 -3.13696 -0.00000 -0.00003 0.00000 -0.00003 -3.13699 D24 0.00771 0.00000 0.00009 0.00000 0.00009 0.00781 D25 -3.13484 0.00000 -0.00007 -0.00001 -0.00007 -3.13491 D26 -0.00637 0.00000 0.00001 -0.00000 0.00001 -0.00636 D27 -3.13028 -0.00000 -0.00003 0.00001 -0.00002 -3.13030 D28 0.01276 0.00000 0.00001 0.00000 0.00001 0.01278 D29 -3.13986 -0.00000 -0.00003 -0.00000 -0.00003 -3.13988 D30 0.88833 0.00000 -0.00004 -0.00001 -0.00005 0.88828 D31 3.01117 0.00000 0.00000 -0.00001 -0.00000 3.01117 D32 -1.15360 -0.00000 -0.00008 -0.00001 -0.00009 -1.15369 D33 3.01988 -0.00000 -0.00004 -0.00000 -0.00004 3.01984 D34 -1.14046 0.00000 0.00000 -0.00000 -0.00000 -1.14046 D35 0.97796 -0.00000 -0.00008 -0.00001 -0.00009 0.97787 D36 -1.16691 0.00000 -0.00002 -0.00000 -0.00002 -1.16693 D37 0.95593 0.00000 0.00002 -0.00000 0.00002 0.95595 D38 3.07434 -0.00000 -0.00006 -0.00001 -0.00006 3.07428 D39 -1.01726 -0.00000 -0.00016 -0.00002 -0.00018 -1.01744 D40 1.10628 -0.00000 -0.00018 -0.00002 -0.00019 1.10608 D41 -3.10958 -0.00000 -0.00017 -0.00001 -0.00018 -3.10977 D42 -3.13573 -0.00000 -0.00018 -0.00002 -0.00020 -3.13593 D43 -1.01219 -0.00000 -0.00020 -0.00002 -0.00021 -1.01241 D44 1.05513 -0.00000 -0.00019 -0.00001 -0.00020 1.05493 D45 1.04195 0.00000 -0.00013 -0.00001 -0.00015 1.04180 D46 -3.11770 0.00000 -0.00015 -0.00002 -0.00016 -3.11786 D47 -1.05037 0.00000 -0.00014 -0.00001 -0.00015 -1.05053 D48 -0.03155 0.00000 0.00009 -0.00000 0.00009 -0.03146 D49 -3.13953 0.00000 -0.00001 -0.00001 -0.00002 -3.13955 D50 2.04306 0.00000 0.00012 -0.00000 0.00012 2.04318 D51 -1.06492 0.00000 0.00002 -0.00000 0.00002 -1.06490 D52 -2.12682 -0.00000 0.00004 -0.00000 0.00004 -2.12678 D53 1.04838 -0.00000 -0.00006 -0.00001 -0.00006 1.04832 D54 0.99141 0.00000 -0.00050 0.00001 -0.00049 0.99091 D55 3.08962 -0.00000 -0.00053 0.00001 -0.00052 3.08911 D56 -1.09604 -0.00000 -0.00052 0.00001 -0.00051 -1.09655 D57 -1.14248 -0.00000 -0.00049 0.00001 -0.00048 -1.14296 D58 0.95574 -0.00000 -0.00052 0.00001 -0.00051 0.95523 D59 3.05326 -0.00000 -0.00051 0.00001 -0.00050 3.05276 D60 3.07006 -0.00000 -0.00052 0.00001 -0.00051 3.06955 D61 -1.11491 -0.00000 -0.00055 0.00001 -0.00054 -1.11544 D62 0.98261 -0.00000 -0.00053 0.00001 -0.00053 0.98208 D63 2.39213 -0.00000 0.00004 0.00004 0.00007 2.39221 D64 -0.76866 0.00000 0.00007 0.00003 0.00010 -0.76856 D65 -1.75114 -0.00000 0.00002 0.00004 0.00006 -1.75108 D66 1.37126 -0.00000 0.00006 0.00003 0.00009 1.37134 D67 0.32921 -0.00000 0.00005 0.00004 0.00009 0.32930 D68 -2.83158 0.00000 0.00009 0.00002 0.00011 -2.83147 D69 -0.01313 -0.00000 -0.00002 0.00000 -0.00002 -0.01316 D70 3.14044 -0.00000 0.00001 0.00000 0.00001 3.14046 D71 3.10431 0.00000 -0.00003 0.00000 -0.00003 3.10428 D72 -0.02530 0.00000 0.00000 0.00000 0.00001 -0.02529 D73 2.85428 -0.00000 -0.00060 0.00003 -0.00057 2.85371 D74 -0.28828 -0.00000 -0.00060 0.00003 -0.00057 -0.28885 D75 -0.29987 -0.00000 -0.00064 0.00003 -0.00061 -0.30048 D76 2.84076 -0.00000 -0.00064 0.00003 -0.00061 2.84015 D77 3.12815 -0.00000 -0.00004 -0.00000 -0.00004 3.12811 D78 -0.03427 -0.00000 -0.00006 0.00000 -0.00006 -0.03432 D79 -0.01249 -0.00000 -0.00004 -0.00000 -0.00004 -0.01253 D80 3.10828 -0.00000 -0.00006 0.00000 -0.00006 3.10822 D81 -3.13132 -0.00000 0.00003 -0.00000 0.00002 -3.13129 D82 0.00510 0.00000 0.00005 0.00000 0.00005 0.00514 D83 0.00933 0.00000 0.00003 -0.00000 0.00003 0.00936 D84 -3.13744 0.00000 0.00005 0.00000 0.00005 -3.13739 D85 0.00663 0.00000 0.00003 0.00000 0.00003 0.00666 D86 3.13845 0.00000 -0.00000 0.00000 -0.00000 3.13845 D87 -3.11434 0.00000 0.00004 -0.00000 0.00004 -3.11430 D88 0.01748 -0.00000 0.00001 -0.00000 0.00001 0.01749 D89 3.14113 -0.00000 -0.00001 -0.00000 -0.00001 3.14112 D90 0.00250 -0.00000 0.00001 -0.00000 0.00001 0.00250 D91 0.00924 0.00000 0.00002 -0.00000 0.00002 0.00926 D92 -3.12939 0.00000 0.00003 -0.00000 0.00003 -3.12936 D93 3.13896 0.00000 -0.00001 -0.00000 -0.00001 3.13895 D94 -0.00106 0.00000 0.00000 -0.00000 -0.00000 -0.00106 D95 -0.00560 -0.00000 -0.00002 -0.00000 -0.00002 -0.00562 D96 3.13756 -0.00000 -0.00001 -0.00000 -0.00002 3.13755 D97 -0.00039 0.00000 0.00000 0.00000 0.00001 -0.00038 D98 -3.13676 -0.00000 -0.00002 -0.00000 -0.00002 -3.13678 D99 3.13962 0.00000 -0.00000 0.00000 0.00000 3.13962 D100 0.00325 -0.00000 -0.00002 -0.00000 -0.00002 0.00323 D101 -3.11094 -0.00000 -0.00009 -0.00000 -0.00010 -3.11103 D102 0.01931 -0.00000 -0.00007 -0.00000 -0.00007 0.01924 D103 -0.00133 -0.00000 0.00000 -0.00000 0.00000 -0.00132 D104 3.12892 0.00000 0.00003 0.00000 0.00003 3.12895 D105 -0.02429 0.00000 0.00005 0.00000 0.00005 -0.02424 D106 3.10838 0.00000 0.00009 0.00000 0.00009 3.10847 D107 -3.13337 -0.00000 -0.00005 -0.00000 -0.00005 -3.13342 D108 -0.00069 -0.00000 -0.00001 0.00000 -0.00001 -0.00070 D109 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D110 0.00245 0.00000 0.00001 -0.00000 0.00001 0.00246 D111 0.01222 -0.00000 -0.00003 -0.00000 -0.00003 0.01220 D112 -3.12772 -0.00000 -0.00001 -0.00000 -0.00002 -3.12774 D113 -3.14141 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D114 -0.00180 0.00000 0.00003 -0.00000 0.00003 -0.00177 D115 -0.00147 -0.00000 -0.00002 0.00000 -0.00002 -0.00148 D116 3.13815 0.00000 0.00002 -0.00000 0.00002 3.13816 D117 -0.00056 0.00000 0.00001 -0.00000 0.00001 -0.00055 D118 3.14121 0.00000 0.00002 -0.00000 0.00002 3.14123 D119 -3.14013 -0.00000 -0.00003 0.00000 -0.00003 -3.14015 D120 0.00164 -0.00000 -0.00002 0.00000 -0.00001 0.00162 D121 3.13445 0.00000 0.00004 0.00000 0.00004 3.13450 D122 0.00165 0.00000 0.00001 -0.00000 0.00001 0.00165 D123 -0.00730 0.00000 0.00003 0.00000 0.00003 -0.00727 D124 -3.14011 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001877 0.000006 NO RMS Displacement 0.000350 0.000004 NO Predicted change in Energy=-1.440321D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003743 7.876435 6.631068 2 9 0 -2.037028 10.799007 2.860010 3 9 0 2.342035 9.517076 -0.057520 4 8 0 1.068416 8.394024 4.422436 5 7 0 1.132556 11.116130 5.112574 6 7 0 2.111675 10.809758 5.992497 7 7 0 2.806455 12.409934 4.556710 8 7 0 -0.505587 7.375489 6.475046 9 7 0 3.789930 4.382560 12.017763 10 6 0 3.088140 11.611653 5.619943 11 6 0 1.571749 12.064830 4.262967 12 6 0 -0.112508 10.386972 5.120475 13 6 0 -0.073898 9.166394 4.164611 14 6 0 -1.363322 8.305022 4.347139 15 6 0 -1.347264 7.085137 3.417961 16 6 0 -1.492535 7.846445 5.774487 17 6 0 -2.215680 7.206372 8.006593 18 6 0 -0.890192 7.013061 7.750644 19 6 0 3.003280 4.831775 11.298648 20 6 0 0.112410 6.461190 8.677385 21 6 0 -0.129331 6.399368 10.052996 22 6 0 0.812306 5.864594 10.914022 23 6 0 2.024270 5.386455 10.408562 24 6 0 2.280199 5.453538 9.037197 25 6 0 1.330360 5.986975 8.182882 26 6 0 0.038752 9.658137 2.727460 27 6 0 1.154979 9.346378 1.957297 28 6 0 1.257100 9.832156 0.665159 29 6 0 0.283155 10.631423 0.093082 30 6 0 -0.835669 10.950809 0.852043 31 6 0 -0.934597 10.461795 2.140561 32 1 0 4.037372 11.627519 6.135831 33 1 0 0.962437 12.462184 3.463864 34 1 0 0.964545 8.014199 5.312971 35 1 0 -2.224923 8.931492 4.106388 36 1 0 -2.763554 6.975277 8.907123 37 1 0 -1.054932 6.790257 10.460643 38 1 0 0.620366 5.822036 11.979909 39 1 0 3.222330 5.085621 8.647554 40 1 0 1.524184 6.036193 7.118574 41 1 0 1.941952 8.734663 2.376192 42 1 0 0.407186 10.991368 -0.920776 43 1 0 -1.632926 11.572214 0.462449 44 1 0 -0.928007 11.056627 4.845676 45 1 0 -0.261640 10.050343 6.145849 46 1 0 -0.449657 6.493860 3.603942 47 1 0 -2.225885 6.459195 3.588460 48 1 0 -1.344622 7.399073 2.372616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867940 0.000000 3 F 8.718156 5.415858 0.000000 4 O 4.661377 4.227161 4.790965 0.000000 5 N 5.469042 3.901393 5.545239 2.808962 0.000000 6 N 5.931244 5.198492 6.190864 3.064188 1.351593 7 N 7.655977 5.378959 5.465842 4.377938 2.187430 8 N 2.552660 5.209057 7.441086 2.779948 4.304909 9 N 9.347601 12.609071 13.201216 9.010410 10.004212 10 C 7.217013 5.877497 6.097336 3.983271 2.080211 11 C 6.639705 4.073557 5.074544 3.708584 1.347128 12 C 4.116300 2.997207 5.795958 2.419438 1.442885 13 C 4.041212 2.867278 4.877099 1.402822 2.481055 14 C 2.844468 2.980837 5.882156 2.434531 3.836356 15 C 3.700558 3.818365 5.621763 2.925349 5.026940 16 C 1.737348 4.184288 7.176855 2.947263 4.245006 17 C 1.721075 6.279033 9.546833 5.004197 5.905272 18 C 2.542826 6.290224 8.813899 4.101241 5.280730 19 C 8.193936 11.498833 12.302513 7.982206 9.014447 20 C 3.987574 7.568262 9.518836 4.770157 5.951223 21 C 4.706757 8.644951 10.865095 6.092328 6.946077 22 C 6.078933 9.865811 11.664279 6.971678 7.831857 23 C 6.763903 10.137578 11.256192 6.767040 7.853141 24 C 6.291259 9.239596 9.961428 5.604543 6.984605 25 C 4.976207 7.926406 9.021603 4.472522 5.981149 26 C 5.260170 2.372344 3.616783 2.351835 3.001819 27 C 6.426495 3.621316 2.344723 2.644122 3.617776 28 C 7.587602 4.074733 1.341128 4.027524 4.630724 29 C 7.819137 3.614861 2.345941 4.936181 5.113875 30 C 6.895610 2.344832 3.602874 4.786480 4.696101 31 C 5.579436 1.358923 4.057138 3.673512 3.678877 32 H 7.993322 6.950954 6.759122 4.712315 3.121944 33 H 6.840384 3.482469 4.793443 4.180911 2.135192 34 H 4.183739 4.773008 5.744413 0.973709 3.112935 35 H 2.844945 2.253081 6.207909 3.351841 4.130099 36 H 2.459717 7.191406 10.625093 6.067063 6.835564 37 H 4.432076 8.648943 11.384493 6.598532 7.218042 38 H 6.779736 10.724017 12.708940 7.995704 8.686200 39 H 7.114692 9.685003 9.807702 5.782431 7.295909 40 H 4.911851 7.314505 8.017590 3.610575 5.475689 41 H 6.580306 4.508644 2.587506 2.250825 3.716759 42 H 8.852547 4.506165 2.581160 5.977736 6.078078 43 H 7.320504 2.551362 4.504917 5.751490 5.429508 44 H 4.196418 2.288922 6.091365 3.354741 2.078628 45 H 3.532768 3.809099 6.748724 2.735433 2.036502 46 H 4.195040 4.648384 5.508147 2.566145 5.113193 47 H 3.445445 4.404574 6.596188 3.910435 5.940462 48 H 4.595103 3.503788 4.897237 3.318801 5.240257 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344780 6.324181 0.000000 9 N 8.968235 11.003330 7.624356 0.000000 10 C 1.317315 1.359067 5.620601 9.679070 0.000000 11 C 2.204088 1.315249 5.585565 11.138872 2.084753 12 C 2.426141 3.595908 3.325418 9.942564 3.463158 13 C 3.289155 4.355540 2.954963 9.974279 4.253912 14 C 4.588737 5.855020 2.475425 10.038934 5.689407 15 C 5.697832 6.848620 3.184101 10.375514 6.709015 16 C 4.671090 6.386684 1.298711 8.881522 5.931548 17 C 5.980549 8.012527 2.301880 7.754402 7.296102 18 C 5.149485 7.279606 1.380734 6.857943 6.443141 19 C 8.042790 10.144997 6.484579 1.156607 8.844300 20 C 5.487780 7.721749 2.463364 5.385441 6.688064 21 C 6.400101 8.657650 3.727748 4.825809 7.561217 22 C 7.096788 9.339889 4.870744 3.504414 8.138512 23 C 6.994389 9.175251 5.082222 2.591310 7.925640 24 C 6.163415 8.291150 4.244893 3.508569 7.088920 25 C 5.354201 7.522126 2.866248 4.830108 6.426153 26 C 4.035308 4.310305 4.421672 11.323108 4.634809 27 C 4.397680 4.343927 5.201148 11.523690 4.720547 28 C 5.483296 4.918294 6.549586 12.845036 5.573976 29 C 6.178866 5.427165 7.207821 13.912001 6.274949 30 C 5.927141 5.396172 6.671584 13.755412 6.210142 31 C 4.923237 4.860915 5.338267 12.523473 5.441570 32 H 2.097043 2.149640 6.231637 9.335297 1.080478 33 H 3.231910 2.144165 6.090712 12.101414 3.144947 34 H 3.097226 4.825666 1.979812 8.131780 4.188742 35 H 5.088356 6.133279 3.314785 10.929826 6.140256 36 H 6.853184 8.915525 3.342691 7.703663 8.157442 37 H 6.793240 9.019285 4.065619 5.629771 7.990199 38 H 7.934133 10.162838 5.829623 3.481331 8.947556 39 H 6.406920 8.399614 4.884736 3.489237 7.195383 40 H 4.939647 6.987986 2.515514 5.645367 5.981439 41 H 4.172828 4.360005 4.963709 10.738516 4.484723 42 H 7.122613 6.145866 8.282869 14.917275 7.096004 43 H 6.721965 6.096954 7.418539 14.650044 6.992121 44 H 3.258191 3.982606 4.047723 10.873865 4.127588 45 H 2.496567 4.184045 2.706053 9.111442 3.733000 46 H 5.558110 6.819821 3.003937 9.655261 6.540036 47 H 6.597061 7.853232 3.483016 10.561988 7.675520 48 H 6.056591 6.863705 4.187418 11.335424 6.923897 11 12 13 14 15 11 C 0.000000 12 C 2.527301 0.000000 13 C 3.334481 1.550799 0.000000 14 C 4.770522 2.548941 1.561375 0.000000 15 C 5.833697 3.914753 2.551583 1.533541 0.000000 16 C 5.428564 2.964200 2.519226 1.504763 2.480708 17 C 7.208603 4.782178 4.815573 3.914735 4.671658 18 C 6.614032 4.348087 4.261785 3.671085 4.357322 19 C 10.191525 8.873453 8.896765 8.913705 9.279553 20 C 7.281315 5.302261 5.264786 4.932397 5.493770 21 C 8.277414 6.342794 6.506350 6.140933 6.780659 22 C 9.124484 7.407589 7.565830 7.335734 7.895846 23 C 9.087013 7.585173 7.594549 7.532241 7.944889 24 C 8.185619 6.738289 6.562711 6.588084 6.884506 25 C 7.236320 5.551592 5.312922 5.228976 5.574953 26 C 3.240376 2.506112 1.523123 2.533789 3.003025 27 C 3.588844 3.563012 2.532739 3.624583 3.675319 28 C 4.245947 4.693984 3.802757 4.770296 4.680464 29 C 4.593808 5.048859 4.341790 5.120549 5.127302 30 C 4.321008 4.365820 3.838950 4.415235 4.667878 31 C 3.654600 3.092137 2.552576 3.115198 3.633712 32 H 3.127005 4.448754 5.181253 6.588315 7.550785 33 H 1.080609 2.864676 3.525233 4.844721 5.852304 34 H 4.228335 2.612881 1.929934 2.537001 3.130284 35 H 4.925144 2.758458 2.164596 1.092145 2.157138 36 H 8.140429 5.745121 5.875939 4.952003 5.669995 37 H 8.551711 6.507067 6.800623 6.305914 7.054912 38 H 9.971399 8.272097 8.529104 8.267976 8.875469 39 H 8.405854 7.187890 6.900334 7.063025 7.226887 40 H 6.670924 5.059688 4.591070 4.600666 4.800003 41 H 3.845385 3.805525 2.729191 3.872216 3.824285 42 H 5.420306 6.093610 5.424309 6.172688 6.096013 43 H 4.995653 5.041197 4.682365 5.083114 5.380569 44 H 2.757681 1.090408 2.183193 2.830083 4.241094 45 H 3.311301 1.089473 2.177594 2.737738 4.172817 46 H 5.962894 4.191642 2.756444 2.160424 1.090824 47 H 6.804420 4.716022 3.505984 2.174094 1.092176 48 H 5.817898 4.242213 2.819470 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432062 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734141 6.611647 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228846 0.000000 21 C 4.717838 3.031810 2.501270 3.717829 1.398058 22 C 5.971167 4.407063 3.771529 2.452554 2.418330 23 C 6.316179 5.201801 4.266669 1.434707 2.794143 24 C 5.532161 4.934319 3.760148 2.454301 2.417465 25 C 4.150510 3.753986 2.484056 3.720369 1.397432 26 C 3.861534 6.242023 5.752542 10.273629 6.754814 27 C 4.881606 7.248100 6.571908 10.538439 7.387208 28 C 6.132600 8.535315 7.922264 11.879564 8.767525 29 C 6.571723 8.977683 8.550295 12.907350 9.545169 30 C 5.856535 8.192241 7.943521 12.700853 9.071467 31 C 4.511848 6.830028 6.585497 11.448780 7.735059 32 H 6.708723 7.883333 6.941306 8.596869 6.968197 33 H 5.715848 7.639396 7.176466 11.125287 7.994703 34 H 2.505670 4.245234 3.222511 7.079025 3.802270 35 H 2.120441 4.264706 4.329259 9.791342 5.697327 36 H 3.491107 1.079132 2.201898 6.600785 2.930569 37 H 4.823597 2.746425 2.724128 4.583338 2.156614 38 H 6.860746 5.074129 4.646182 2.668897 3.401941 39 H 6.173056 5.871999 4.629504 2.672213 3.400688 40 H 3.766189 4.018019 2.680111 4.594711 2.145605 41 H 4.912540 7.164007 6.314245 9.796386 6.944130 42 H 7.637148 10.045075 9.628273 13.928195 10.617632 43 H 6.489901 8.735805 8.628750 13.577597 9.831274 44 H 3.389196 5.145285 4.979026 9.790028 6.073097 45 H 2.551506 3.920308 3.492210 8.027733 4.408017 46 H 2.761947 4.796858 4.202235 8.596150 5.104587 47 H 2.690907 4.480879 4.406203 9.457254 5.600428 48 H 3.434349 5.704172 5.410980 10.255209 6.538554 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396653 0.000000 25 C 2.407923 2.782532 2.407444 1.384415 0.000000 26 C 8.019433 9.055890 9.010487 7.906676 6.701291 27 C 8.710607 9.615777 9.373395 8.157531 7.076316 28 C 10.091468 10.999026 10.737165 9.503160 8.444344 29 C 10.829604 11.836189 11.702576 10.525962 9.386820 30 C 10.289415 11.394245 11.422273 10.340472 9.114413 31 C 8.930756 10.057810 10.142673 9.109399 7.852623 32 H 7.748494 8.151285 7.826856 7.044404 6.582861 33 H 9.020330 9.952667 9.971071 9.050948 8.020774 34 H 5.125630 6.001312 5.830361 4.707207 3.532683 35 H 6.794505 8.060675 8.386913 7.530283 6.158572 36 H 2.929816 4.248297 5.263263 5.269920 4.273336 37 H 1.084300 2.132834 3.384503 3.864728 3.394566 38 H 2.146707 1.083867 2.151700 3.398587 3.866357 39 H 3.864561 3.398807 2.151046 1.083880 2.146604 40 H 3.387749 3.865442 3.390615 2.142933 1.082932 41 H 8.287167 9.077881 8.702657 7.432980 6.453021 42 H 11.907896 12.903889 12.742994 11.547163 10.429419 43 H 10.999897 12.156951 12.270447 11.237306 9.979030 44 H 7.031652 8.173782 8.474224 7.697795 6.475996 45 H 5.349105 6.435008 6.719223 5.995954 4.816111 46 H 6.457696 7.444850 7.324583 6.168845 4.938834 47 H 6.796275 7.952862 8.107304 7.141770 5.829115 48 H 7.839935 8.942179 8.942958 7.832055 6.550476 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383716 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611098 5.565244 6.393864 7.183395 7.219618 33 H 3.042724 3.466276 3.851834 3.895546 3.512699 34 H 3.200701 3.615455 4.999271 5.878893 5.635984 35 H 2.748396 4.026718 4.977724 5.028602 4.074117 36 H 7.296498 8.323287 9.605071 10.016843 9.187268 37 H 8.320036 9.150102 10.514284 11.136936 10.472987 38 H 10.033033 10.637648 12.021234 12.827337 12.339115 39 H 8.129611 8.196800 9.492648 10.610073 10.565878 40 H 5.882760 6.142672 7.491811 8.486096 8.306128 41 H 2.144379 1.081201 2.145028 3.400279 3.866460 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716107 3.950509 4.873474 4.922892 3.996102 45 H 3.453902 4.477314 5.691409 6.104952 5.400438 46 H 3.319550 3.663762 4.763789 5.475635 5.252270 47 H 4.012870 4.735690 5.661602 5.993365 5.440153 48 H 2.672640 3.195699 3.950223 4.277150 3.896922 31 32 33 34 35 31 C 0.000000 32 H 6.483947 0.000000 33 H 3.058011 4.158281 0.000000 34 H 4.434146 4.814088 4.817029 0.000000 35 H 2.805574 7.113616 4.799780 3.531284 0.000000 36 H 7.828617 8.693446 8.580106 5.281667 5.211905 37 H 9.094968 8.248312 9.230138 5.663466 6.806638 38 H 10.988997 8.918117 10.804240 7.026529 8.930661 39 H 9.408732 7.054748 9.294699 4.979318 8.067557 40 H 7.100153 6.208448 7.413894 2.736039 5.613539 41 H 3.363486 5.185970 4.004609 3.177902 4.516101 42 H 3.384171 7.961070 4.657969 6.930641 6.036842 43 H 2.129966 8.021384 4.066503 6.552395 4.538961 44 H 2.769751 5.161919 2.731076 3.613375 2.597063 45 H 4.082217 4.579201 3.808987 2.518551 3.043962 46 H 4.256895 7.273124 6.134698 2.689271 3.057134 47 H 4.447993 8.510526 6.798294 3.945988 2.525966 48 H 3.098747 7.810723 5.669959 3.788973 2.475723 36 37 38 39 40 36 H 0.000000 37 H 2.316689 0.000000 38 H 4.714116 2.460131 0.000000 39 H 6.282434 4.948540 4.291517 0.000000 40 H 4.739777 4.288343 4.949276 2.474887 0.000000 41 H 8.239556 8.838574 10.122321 7.367826 5.472336 42 H 11.080170 12.219813 13.899465 11.591196 9.509605 43 H 9.681047 11.097976 13.068809 11.517176 9.215144 44 H 6.043343 7.053075 8.983077 8.205637 6.031920 45 H 4.831174 5.465796 7.258979 6.560872 4.499863 46 H 5.805998 6.889743 8.470721 6.395674 4.056864 47 H 5.370625 6.979086 8.883892 7.560700 5.167558 48 H 6.700206 8.116081 9.932185 8.098392 5.710657 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441456 5.919373 4.469387 0.000000 45 H 4.560389 7.160310 6.041320 1.774007 0.000000 46 H 3.499766 6.436989 6.087593 4.752848 4.375524 47 H 4.900838 6.914251 6.022168 4.939784 4.826473 48 H 3.547588 5.178788 4.598583 4.434783 4.737022 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338057 0.0735404 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1371594318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0960527874 Hartrees. 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-44707.chk" B after Tr= 0.000376 0.000050 -0.000129 Rot= 1.000000 -0.000004 0.000005 -0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 6 cycles NFock= 6 Conv=0.63D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000511 -0.000000018 -0.000000357 2 9 -0.000000067 -0.000000054 -0.000000131 3 9 0.000000353 0.000000357 0.000000150 4 8 0.000000334 0.000000410 -0.000000079 5 7 -0.000000251 0.000000504 -0.000000514 6 7 0.000000350 -0.000000054 0.000000509 7 7 -0.000000008 0.000000880 0.000000253 8 7 -0.000000695 0.000000312 -0.000000229 9 7 -0.000000007 0.000000048 0.000000066 10 6 -0.000000394 -0.000000064 0.000000441 11 6 -0.000000391 -0.000000098 0.000000662 12 6 -0.000000543 0.000000122 0.000000040 13 6 0.000000228 -0.000000280 0.000000274 14 6 -0.000000108 -0.000000381 -0.000000111 15 6 -0.000000005 -0.000000322 -0.000000422 16 6 0.000000580 -0.000000531 -0.000000254 17 6 -0.000000114 -0.000000534 -0.000000001 18 6 0.000000158 -0.000000310 0.000000071 19 6 -0.000000446 0.000000150 0.000000356 20 6 -0.000000145 -0.000000035 -0.000000122 21 6 -0.000000221 -0.000000182 -0.000000051 22 6 -0.000000123 -0.000000110 0.000000041 23 6 -0.000000056 0.000000005 -0.000000091 24 6 0.000000076 -0.000000017 0.000000090 25 6 -0.000000052 0.000000044 -0.000000134 26 6 0.000000027 0.000000099 -0.000000476 27 6 0.000000092 0.000000190 0.000000132 28 6 0.000000172 0.000000212 0.000000056 29 6 0.000000413 0.000000220 0.000000018 30 6 0.000000135 0.000000076 -0.000000007 31 6 0.000000187 -0.000000186 0.000000093 32 1 -0.000000310 0.000000322 0.000000357 33 1 -0.000000209 0.000000008 0.000000103 34 1 -0.000000124 0.000000016 0.000000011 35 1 0.000000351 -0.000000054 -0.000000109 36 1 -0.000000030 -0.000000397 -0.000000212 37 1 -0.000000205 -0.000000257 -0.000000233 38 1 -0.000000243 -0.000000182 -0.000000048 39 1 0.000000035 0.000000177 0.000000154 40 1 0.000000078 0.000000021 0.000000100 41 1 0.000000235 0.000000209 0.000000178 42 1 0.000000283 0.000000139 0.000000084 43 1 0.000000146 -0.000000049 -0.000000082 44 1 -0.000000035 -0.000000020 -0.000000028 45 1 -0.000000183 -0.000000179 -0.000000096 46 1 0.000000409 0.000000057 -0.000000110 47 1 0.000000481 -0.000000132 -0.000000235 48 1 0.000000352 -0.000000133 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000880 RMS 0.000000260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000759 RMS 0.000000143 Search for a local minimum. Step number 26 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 DE= -1.41D-08 DEPred=-1.44D-08 R= 9.80D-01 Trust test= 9.80D-01 RLast= 2.28D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 1 1 ITU= 0 1 1 0 0 0 Eigenvalues --- 0.00218 0.00289 0.00365 0.00423 0.00714 Eigenvalues --- 0.00892 0.01023 0.01135 0.01466 0.01625 Eigenvalues --- 0.01742 0.01830 0.01973 0.02099 0.02137 Eigenvalues --- 0.02145 0.02177 0.02191 0.02215 0.02224 Eigenvalues --- 0.02230 0.02233 0.02252 0.02260 0.02270 Eigenvalues --- 0.02283 0.02294 0.02307 0.02319 0.02426 Eigenvalues --- 0.02463 0.02526 0.03066 0.03263 0.04384 Eigenvalues --- 0.04568 0.04974 0.05256 0.05347 0.05563 Eigenvalues --- 0.05626 0.05788 0.06121 0.06735 0.07020 Eigenvalues --- 0.07429 0.07776 0.08390 0.09773 0.12588 Eigenvalues --- 0.13795 0.15655 0.15912 0.15965 0.15995 Eigenvalues --- 0.16000 0.16003 0.16005 0.16011 0.16014 Eigenvalues --- 0.16079 0.16117 0.16329 0.17251 0.18212 Eigenvalues --- 0.19188 0.19706 0.21183 0.22052 0.22228 Eigenvalues --- 0.22478 0.22970 0.23494 0.23633 0.23820 Eigenvalues --- 0.23847 0.24307 0.24716 0.24890 0.24912 Eigenvalues --- 0.25049 0.25120 0.25850 0.25890 0.26016 Eigenvalues --- 0.26655 0.28779 0.29413 0.30107 0.31111 Eigenvalues --- 0.33003 0.33646 0.34164 0.34548 0.34712 Eigenvalues --- 0.34772 0.34951 0.35050 0.35329 0.35473 Eigenvalues --- 0.35535 0.35577 0.35616 0.35620 0.35683 Eigenvalues --- 0.35881 0.35935 0.36076 0.36121 0.38303 Eigenvalues --- 0.40145 0.40489 0.41003 0.42932 0.43047 Eigenvalues --- 0.43532 0.45474 0.46119 0.46456 0.46890 Eigenvalues --- 0.47060 0.47311 0.47590 0.47795 0.48302 Eigenvalues --- 0.48662 0.48982 0.50221 0.51568 0.52788 Eigenvalues --- 0.53281 0.53681 0.55388 0.57047 0.57769 Eigenvalues --- 0.62555 0.64740 1.30127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.53785321D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.00530 -0.00530 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 0.00000 0.00000 3.28311 R2 3.25236 0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 0.00000 -0.00000 0.00000 0.00000 2.56799 R4 2.53436 0.00000 0.00000 0.00000 0.00000 2.53436 R5 2.65095 -0.00000 -0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55414 0.00000 0.00000 0.00000 0.00000 2.55414 R8 2.54570 -0.00000 -0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 0.00000 -0.00000 0.00000 0.00000 2.72666 R10 2.48936 -0.00000 -0.00000 0.00000 -0.00000 2.48936 R11 2.56826 0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 0.00000 -0.00000 0.00000 0.00000 2.48546 R13 2.45421 -0.00000 -0.00000 -0.00000 -0.00000 2.45420 R14 2.60921 0.00000 -0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04205 R18 2.93058 0.00000 -0.00000 -0.00000 -0.00000 2.93058 R19 2.06057 -0.00000 0.00000 0.00000 0.00000 2.06057 R20 2.05881 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R21 2.95057 0.00000 0.00000 0.00000 0.00000 2.95057 R22 2.87829 0.00000 0.00000 0.00000 0.00000 2.87829 R23 2.89797 0.00000 -0.00000 0.00000 -0.00000 2.89797 R24 2.84359 0.00000 0.00000 0.00000 0.00000 2.84359 R25 2.06386 -0.00000 0.00000 -0.00000 -0.00000 2.06385 R26 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 0.00000 0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 0.00000 -0.00000 0.00000 0.00000 2.57710 R30 2.03926 0.00000 -0.00000 0.00000 0.00000 2.03926 R31 2.78286 0.00000 0.00000 -0.00000 -0.00000 2.78285 R32 2.71120 -0.00000 0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 0.00000 -0.00000 0.00000 0.00000 2.64195 R34 2.64076 0.00000 0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 0.00000 0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 -0.00000 -0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 -0.00000 -0.00000 0.00000 0.00000 2.64086 R38 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63929 0.00000 0.00000 -0.00000 -0.00000 2.63929 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R41 2.04824 -0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 -0.00000 0.00000 0.00000 0.00000 2.04644 R43 2.62958 -0.00000 0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 -0.00000 -0.00000 0.00000 0.00000 2.63054 R45 2.61577 0.00000 -0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 0.00000 0.00000 0.00000 0.00000 2.62515 R49 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 0.00000 0.00000 -0.00000 -0.00000 2.61111 R51 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55984 -0.00000 -0.00000 -0.00000 -0.00000 1.55983 A2 1.87130 -0.00000 0.00000 0.00000 0.00000 1.87130 A3 1.91139 -0.00000 -0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 0.00000 -0.00000 -0.00000 -0.00000 2.10248 A5 2.26616 0.00000 0.00000 0.00001 0.00001 2.26616 A6 1.78736 -0.00000 -0.00000 -0.00000 -0.00000 1.78736 A7 1.78767 -0.00000 -0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 0.00000 0.00000 0.00000 0.00000 1.96260 A9 2.00995 0.00000 0.00000 0.00000 0.00000 2.00995 A10 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 -0.00000 -0.00000 -0.00000 -0.00000 2.14956 A12 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A13 2.14303 -0.00000 0.00000 0.00000 0.00000 2.14303 A14 2.21180 -0.00000 -0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 0.00000 -0.00000 0.00001 0.00001 1.95292 A16 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91094 A17 1.85398 -0.00000 -0.00000 -0.00000 -0.00000 1.85398 A18 1.92479 0.00000 0.00000 0.00000 0.00000 1.92479 A19 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.90135 0.00000 0.00000 -0.00000 -0.00000 1.90135 A21 1.91807 -0.00000 0.00000 -0.00000 -0.00000 1.91807 A22 1.92542 0.00000 0.00000 0.00000 0.00000 1.92542 A23 1.86601 -0.00000 0.00000 0.00000 0.00000 1.86601 A24 1.91940 -0.00000 -0.00000 0.00000 0.00000 1.91940 A25 1.90637 0.00000 0.00000 0.00001 0.00001 1.90638 A26 1.92782 -0.00000 -0.00000 -0.00001 -0.00001 1.92782 A27 1.93838 -0.00000 -0.00000 0.00000 0.00000 1.93839 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88523 -0.00000 -0.00000 -0.00000 -0.00000 1.88523 A30 1.91050 -0.00000 -0.00000 -0.00000 -0.00000 1.91050 A31 1.90815 0.00000 0.00000 0.00000 0.00000 1.90815 A32 1.89248 -0.00000 0.00000 -0.00000 -0.00000 1.89248 A33 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A34 1.93145 0.00000 -0.00000 0.00000 0.00000 1.93145 A35 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A36 1.90149 0.00000 -0.00000 -0.00000 -0.00000 1.90149 A37 1.89358 -0.00000 -0.00000 -0.00000 -0.00000 1.89358 A38 1.89263 -0.00000 -0.00000 -0.00000 -0.00000 1.89263 A39 1.98376 -0.00000 -0.00000 -0.00000 -0.00000 1.98376 A40 2.13780 -0.00000 -0.00000 -0.00000 -0.00000 2.13780 A41 2.16148 0.00000 0.00000 0.00000 0.00000 2.16149 A42 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A43 2.11514 0.00000 0.00000 -0.00000 -0.00000 2.11514 A44 2.23918 -0.00000 -0.00000 0.00000 0.00000 2.23918 A45 1.98988 -0.00000 0.00000 -0.00000 -0.00000 1.98987 A46 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A47 2.21023 -0.00000 -0.00000 -0.00000 -0.00000 2.21023 A48 2.11537 -0.00000 -0.00000 -0.00000 -0.00000 2.11537 A49 2.09193 0.00000 -0.00000 -0.00000 -0.00000 2.09193 A50 2.07588 -0.00000 0.00000 0.00000 0.00000 2.07588 A51 2.10804 0.00000 -0.00000 -0.00000 -0.00000 2.10804 A52 2.09622 -0.00000 -0.00000 0.00000 0.00000 2.09622 A53 2.07874 0.00000 0.00000 0.00000 0.00000 2.07874 A54 2.09142 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.875176D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003729 7.876444 6.631058 2 9 0 -2.037029 10.799013 2.860013 3 9 0 2.342012 9.517082 -0.057550 4 8 0 1.068436 8.394038 4.422419 5 7 0 1.132562 11.116138 5.112577 6 7 0 2.111681 10.809757 5.992501 7 7 0 2.806445 12.409986 4.556762 8 7 0 -0.505576 7.375483 6.475045 9 7 0 3.789921 4.382534 12.017761 10 6 0 3.088136 11.611678 5.619974 11 6 0 1.571746 12.064870 4.263003 12 6 0 -0.112499 10.386971 5.120468 13 6 0 -0.073885 9.166397 4.164600 14 6 0 -1.363302 8.305014 4.347131 15 6 0 -1.347238 7.085123 3.417960 16 6 0 -1.492518 7.846441 5.774481 17 6 0 -2.215672 7.206376 8.006587 18 6 0 -0.890185 7.013058 7.750642 19 6 0 3.003257 4.831755 11.298664 20 6 0 0.112411 6.461185 8.677387 21 6 0 -0.129318 6.399410 10.053003 22 6 0 0.812313 5.864633 10.914033 23 6 0 2.024257 5.386442 10.408573 24 6 0 2.280174 5.453478 9.037204 25 6 0 1.330342 5.986922 8.182884 26 6 0 0.038749 9.658138 2.727447 27 6 0 1.154970 9.346381 1.957275 28 6 0 1.257080 9.832157 0.665136 29 6 0 0.283127 10.631417 0.093065 30 6 0 -0.835692 10.950802 0.852034 31 6 0 -0.934607 10.461794 2.140555 32 1 0 4.037364 11.627544 6.135869 33 1 0 0.962437 12.462234 3.463903 34 1 0 0.964565 8.014195 5.312947 35 1 0 -2.224905 8.931477 4.106379 36 1 0 -2.763549 6.975290 8.907117 37 1 0 -1.054902 6.790342 10.460649 38 1 0 0.620383 5.822112 11.979924 39 1 0 3.222289 5.085521 8.647561 40 1 0 1.524157 6.036105 7.118573 41 1 0 1.941947 8.734670 2.376167 42 1 0 0.407145 10.991359 -0.920796 43 1 0 -1.632952 11.572204 0.462442 44 1 0 -0.928001 11.056623 4.845675 45 1 0 -0.261628 10.050335 6.145839 46 1 0 -0.449627 6.493853 3.603946 47 1 0 -2.225854 6.459175 3.588463 48 1 0 -1.344597 7.399051 2.372613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867926 0.000000 3 F 8.718148 5.415858 0.000000 4 O 4.661385 4.227166 4.790965 0.000000 5 N 5.469031 3.901400 5.545265 2.808960 0.000000 6 N 5.931230 5.198499 6.190895 3.064183 1.351595 7 N 7.655967 5.378981 5.465937 4.377963 2.187432 8 N 2.552659 5.209066 7.441102 2.779971 4.304918 9 N 9.347601 12.609080 13.201255 9.010431 10.004226 10 C 7.216999 5.877511 6.097402 3.983281 2.080212 11 C 6.639696 4.073578 5.074615 3.708604 1.347127 12 C 4.116289 2.997208 5.795964 2.419434 1.442887 13 C 4.041210 2.867285 4.877099 1.402821 2.481061 14 C 2.844467 2.980850 5.882149 2.434531 3.836361 15 C 3.700560 3.818389 5.621758 2.925351 5.026949 16 C 1.737350 4.184292 7.176854 2.947273 4.245006 17 C 1.721076 6.279027 9.546840 5.004215 5.905269 18 C 2.542828 6.290228 8.813915 4.101264 5.280734 19 C 8.193934 11.498848 12.302566 7.982239 9.014468 20 C 3.987574 7.568269 9.518863 4.770184 5.951232 21 C 4.706758 8.644939 10.865110 6.092342 6.946054 22 C 6.078933 9.865805 11.664304 6.971695 7.831842 23 C 6.763902 10.137590 11.256237 6.767072 7.853159 24 C 6.291258 9.239625 9.961488 5.604591 6.984656 25 C 4.976206 7.926435 9.021655 4.472572 5.981200 26 C 5.260160 2.372346 3.616784 2.351836 3.001839 27 C 6.426487 3.621317 2.344723 2.644122 3.617800 28 C 7.587591 4.074733 1.341128 4.027524 4.630750 29 C 7.819121 3.614860 2.345941 4.936181 5.113903 30 C 6.895591 2.344830 3.602874 4.786480 4.696125 31 C 5.579419 1.358923 4.057139 3.673513 3.678895 32 H 7.993306 6.950968 6.759195 4.712325 3.121945 33 H 6.840381 3.482497 4.793514 4.180933 2.135191 34 H 4.183748 4.773015 5.744411 0.973709 3.112944 35 H 2.844936 2.253091 6.207896 3.351838 4.130105 36 H 2.459718 7.191396 10.625099 6.067082 6.835557 37 H 4.432078 8.648913 11.384491 6.598532 7.217990 38 H 6.779737 10.724000 12.708957 7.995713 8.686166 39 H 7.114691 9.685047 9.807781 5.782490 7.295986 40 H 4.911849 7.314552 8.017657 3.610647 5.475774 41 H 6.580301 4.508644 2.587508 2.250822 3.716777 42 H 8.852528 4.506163 2.581162 5.977736 6.078108 43 H 7.320484 2.551361 4.504915 5.751491 5.429532 44 H 4.196401 2.288921 6.091370 3.354738 2.078629 45 H 3.532755 3.809098 6.748729 2.735428 2.036500 46 H 4.195044 4.648407 5.508150 2.566148 5.113199 47 H 3.445450 4.404599 6.596181 3.910438 5.940471 48 H 4.595103 3.503821 4.897227 3.318800 5.240273 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344781 6.324200 0.000000 9 N 8.968246 11.003349 7.624351 0.000000 10 C 1.317315 1.359068 5.620610 9.679085 0.000000 11 C 2.204087 1.315250 5.585584 11.138889 2.084752 12 C 2.426142 3.595913 3.325425 9.942574 3.463160 13 C 3.289156 4.355566 2.954976 9.974290 4.253926 14 C 4.588735 5.855043 2.475427 10.038930 5.689416 15 C 5.697831 6.848658 3.184096 10.375498 6.709032 16 C 4.671083 6.386694 1.298709 8.881518 5.931548 17 C 5.980542 8.012522 2.301879 7.754402 7.296094 18 C 5.149484 7.279613 1.380733 6.857940 6.443142 19 C 8.042810 10.145026 6.484579 1.156607 8.844324 20 C 5.487784 7.721761 2.463364 5.385440 6.688070 21 C 6.400071 8.657620 3.727743 4.825816 7.561183 22 C 7.096766 9.339865 4.870740 3.504424 8.138485 23 C 6.994403 9.175275 5.082222 2.591310 7.925659 24 C 6.163467 8.291219 4.244898 3.508558 7.088983 25 C 5.354251 7.522193 2.866254 4.830100 6.426214 26 C 4.035325 4.310360 4.421685 11.323128 4.634845 27 C 4.397705 4.344005 5.201163 11.523720 4.720600 28 C 5.483326 4.918382 6.549599 12.845068 5.574036 29 C 6.178897 5.427250 7.207831 13.912028 6.275007 30 C 5.927167 5.396239 6.671592 13.755431 6.210189 31 C 4.923254 4.860965 5.338276 12.523488 5.441604 32 H 2.097042 2.149641 6.231642 9.335311 1.080478 33 H 3.231911 2.144163 6.090737 12.101433 3.144946 34 H 3.097231 4.825693 1.979833 8.131797 4.188759 35 H 5.088356 6.133299 3.314783 10.929820 6.140265 36 H 6.853174 8.915512 3.342690 7.703665 8.157428 37 H 6.793180 9.019217 4.065610 5.629782 7.990130 38 H 7.934091 10.162788 5.829617 3.481349 8.947504 39 H 6.407002 8.399722 4.884744 3.489219 7.195484 40 H 4.939734 6.988096 2.515527 5.645355 5.981541 41 H 4.172848 4.360079 4.963724 10.738548 4.484774 42 H 7.122647 6.145958 8.282879 14.917305 7.096069 43 H 6.721990 6.097015 7.418547 14.650061 6.992165 44 H 3.258193 3.982606 4.047726 10.873871 4.127588 45 H 2.496563 4.184040 2.706053 9.111447 3.732994 46 H 5.558104 6.819860 3.003932 9.655243 6.540051 47 H 6.597058 7.853267 3.483007 10.561963 7.675534 48 H 6.056597 6.863755 4.187417 11.335411 6.923923 11 12 13 14 15 11 C 0.000000 12 C 2.527305 0.000000 13 C 3.334506 1.550798 0.000000 14 C 4.770546 2.548942 1.561376 0.000000 15 C 5.833734 3.914756 2.551588 1.533541 0.000000 16 C 5.428574 2.964199 2.519230 1.504764 2.480705 17 C 7.208600 4.782176 4.815578 3.914736 4.671656 18 C 6.614041 4.348092 4.261797 3.671087 4.357318 19 C 10.191551 8.873470 8.896785 8.913707 9.279546 20 C 7.281328 5.302269 5.264801 4.932398 5.493765 21 C 8.277388 6.342777 6.506349 6.140929 6.780657 22 C 9.124465 7.407578 7.565833 7.335731 7.895844 23 C 9.087034 7.585187 7.594567 7.532244 7.944883 24 C 8.185680 6.738327 6.562745 6.588092 6.884496 25 C 7.236380 5.551631 5.312958 5.228984 5.574942 26 C 3.240428 2.506117 1.523124 2.533786 3.003028 27 C 3.588909 3.563018 2.532739 3.624576 3.675315 28 C 4.246018 4.693991 3.802756 4.770289 4.680461 29 C 4.593878 5.048867 4.341790 5.120543 5.127302 30 C 4.321067 4.365827 3.838951 4.415232 4.667883 31 C 3.654647 3.092142 2.552578 3.115198 3.633722 32 H 3.127004 4.448755 5.181265 6.588322 7.550798 33 H 1.080609 2.864683 3.525263 4.844753 5.852353 34 H 4.228359 2.612887 1.929935 2.536994 3.130269 35 H 4.925164 2.758460 2.164594 1.092144 2.157138 36 H 8.140418 5.745116 5.875944 4.952003 5.669995 37 H 8.551651 6.507027 6.800607 6.305905 7.054914 38 H 9.971358 8.272073 8.529099 8.267970 8.875469 39 H 8.405947 7.187945 6.900380 7.063035 7.226874 40 H 6.671023 5.059752 4.591124 4.600679 4.799987 41 H 3.845443 3.805526 2.729187 3.872205 3.824275 42 H 5.420379 6.093619 5.424310 6.172681 6.096011 43 H 4.995706 5.041206 4.682368 5.083114 5.380577 44 H 2.757681 1.090408 2.183193 2.830086 4.241102 45 H 3.311296 1.089472 2.177591 2.737734 4.172812 46 H 5.962930 4.191642 2.756449 2.160423 1.090824 47 H 6.804454 4.716025 3.505990 2.174097 1.092176 48 H 5.817947 4.242221 2.819476 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734140 6.611643 5.701353 0.000000 20 C 3.594662 2.534809 1.472623 4.228844 0.000000 21 C 4.717834 3.031812 2.501269 3.717828 1.398058 22 C 5.971164 4.407064 3.771527 2.452553 2.418330 23 C 6.316178 5.201798 4.266667 1.434706 2.794142 24 C 5.532163 4.934314 3.760147 2.454301 2.417465 25 C 4.150512 3.753980 2.484055 3.720368 1.397432 26 C 3.861533 6.242025 5.752552 10.273658 6.754830 27 C 4.881606 7.248105 6.571922 10.538480 7.387232 28 C 6.132598 8.535317 7.922276 11.879608 8.767548 29 C 6.571719 8.977680 8.550303 12.907387 9.545186 30 C 5.856531 8.192234 7.943525 12.700880 9.071478 31 C 4.511846 6.830022 6.585502 11.448802 7.735069 32 H 6.708720 7.883322 6.941304 8.596893 6.968201 33 H 5.715865 7.639397 7.176479 11.125315 7.994720 34 H 2.505675 4.245253 3.222535 7.079054 3.802298 35 H 2.120438 4.264701 4.329256 9.791341 5.697324 36 H 3.491109 1.079132 2.201899 6.600780 2.930568 37 H 4.823590 2.746433 2.724128 4.583338 2.156614 38 H 6.860742 5.074131 4.646180 2.668897 3.401940 39 H 6.173060 5.871992 4.629503 2.672213 3.400688 40 H 3.766195 4.018013 2.680110 4.594710 2.145605 41 H 4.912539 7.164015 6.314262 9.796432 6.944157 42 H 7.637143 10.045070 9.628280 13.928235 10.617649 43 H 6.489899 8.735796 8.628753 13.577621 9.831283 44 H 3.389193 5.145276 4.979025 9.790038 6.073099 45 H 2.551499 3.920303 3.492210 8.027743 4.408020 46 H 2.761944 4.796858 4.202232 8.596142 5.104583 47 H 2.690904 4.480874 4.406193 9.457236 5.600415 48 H 3.434348 5.704170 5.410978 10.255205 6.538551 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780699 2.417881 1.396653 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019434 9.055897 9.010512 7.906717 6.701331 27 C 8.710617 9.615794 9.373431 8.157583 7.076364 28 C 10.091476 10.999043 10.737202 9.503214 8.444391 29 C 10.829606 11.836199 11.702607 10.526009 9.386862 30 C 10.289410 11.394246 11.422296 10.340512 9.114448 31 C 8.930749 10.057809 10.142692 9.109435 7.852657 32 H 7.748455 8.151254 7.826873 7.044469 6.582921 33 H 9.020310 9.952653 9.971094 9.051009 8.020835 34 H 5.125645 6.001330 5.830389 4.707248 3.532728 35 H 6.794496 8.060668 8.386912 7.530288 6.158578 36 H 2.929823 4.248301 5.263259 5.269912 4.273328 37 H 1.084300 2.132834 3.384503 3.864728 3.394567 38 H 2.146707 1.083867 2.151700 3.398587 3.866357 39 H 3.864562 3.398808 2.151046 1.083880 2.146604 40 H 3.387750 3.865442 3.390614 2.142933 1.082932 41 H 8.287182 9.077903 8.702698 7.433036 6.453072 42 H 11.907899 12.903901 12.743027 11.547213 10.429462 43 H 10.999889 12.156950 12.270466 11.237344 9.979063 44 H 7.031628 8.173764 8.474233 7.697827 6.476029 45 H 5.349082 6.434991 6.719231 5.995985 4.816144 46 H 6.457697 7.444849 7.324576 6.168832 4.938820 47 H 6.796272 7.952856 8.107287 7.141743 5.829088 48 H 7.839934 8.942178 8.942954 7.832049 6.550470 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426254 1.383715 0.000000 30 C 2.439836 2.785401 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611134 5.565298 6.393928 7.183457 7.219666 33 H 3.042781 3.466343 3.851910 3.895626 3.512771 34 H 3.200702 3.615454 4.999270 5.878893 5.635985 35 H 2.748386 4.026705 4.977711 5.028590 4.074107 36 H 7.296498 8.323292 9.605072 10.016837 9.187258 37 H 8.320020 9.150095 10.514275 11.136920 10.472963 38 H 10.033031 10.637657 12.021242 12.827337 12.339106 39 H 8.129668 8.196869 9.492718 10.610138 10.565934 40 H 5.882818 6.142737 7.491875 8.486154 8.306181 41 H 2.144377 1.081200 2.145029 3.400278 3.866459 42 H 3.901650 3.398307 2.140402 1.082983 2.165460 43 H 3.404185 3.867987 3.379517 2.166305 1.083303 44 H 2.716110 3.950513 4.873480 4.922899 3.996109 45 H 3.453904 4.477318 5.691413 6.104957 5.400442 46 H 3.319558 3.663765 4.763794 5.475642 5.252281 47 H 4.012873 4.735685 5.661598 5.993363 5.440157 48 H 2.672645 3.195691 3.950217 4.277151 3.896932 31 32 33 34 35 31 C 0.000000 32 H 6.483981 0.000000 33 H 3.058069 4.158279 0.000000 34 H 4.434148 4.814103 4.817055 0.000000 35 H 2.805567 7.113622 4.799810 3.531279 0.000000 36 H 7.828609 8.693429 8.580100 5.281688 5.211899 37 H 9.094944 8.248237 9.230085 5.663471 6.806622 38 H 10.988986 8.918058 10.804204 7.026540 8.930650 39 H 9.408784 7.054856 9.294790 4.979367 8.067566 40 H 7.100204 6.208550 7.413991 2.736104 5.613551 41 H 3.363485 5.186024 4.004664 3.177898 4.516086 42 H 3.384170 7.961140 4.658048 6.930640 6.036828 43 H 2.129967 8.021429 4.066567 6.552398 4.538956 44 H 2.769755 5.161919 2.731079 3.613381 2.597069 45 H 4.082218 4.579194 3.808986 2.518556 3.043961 46 H 4.256909 7.273136 6.134746 2.689249 3.057133 47 H 4.448002 8.510536 6.798341 3.945974 2.525969 48 H 3.098764 7.810746 5.670022 3.788957 2.475726 36 37 38 39 40 36 H 0.000000 37 H 2.316710 0.000000 38 H 4.714123 2.460131 0.000000 39 H 6.282424 4.948541 4.291518 0.000000 40 H 4.739766 4.288343 4.949276 2.474887 0.000000 41 H 8.239565 8.838572 10.122335 7.367899 5.472404 42 H 11.080163 12.219796 13.899466 11.591264 9.509664 43 H 9.681033 11.097949 13.068797 11.517230 9.215194 44 H 6.043330 7.053027 8.983046 8.205687 6.031977 45 H 4.831167 5.465750 7.258950 6.560919 4.499920 46 H 5.806001 6.889749 8.470724 6.395656 4.056841 47 H 5.370622 6.979093 8.883892 7.560665 5.167518 48 H 6.700205 8.116081 9.932185 8.098385 5.710648 41 42 43 44 45 41 H 0.000000 42 H 4.279980 0.000000 43 H 4.949126 2.532336 0.000000 44 H 4.441457 5.919381 4.469397 0.000000 45 H 4.560389 7.160316 6.041326 1.774006 0.000000 46 H 3.499762 6.436995 6.087606 4.752852 4.375515 47 H 4.900828 6.914246 6.022176 4.939792 4.826468 48 H 3.547572 5.178786 4.598598 4.434797 4.737021 46 47 48 46 H 0.000000 47 H 1.776633 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338052 0.0735399 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1332575655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0921511246 Hartrees. 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-44707.chk" B after Tr= 0.000004 0.000012 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000022 -0.000000629 0.000000167 2 9 0.000000064 -0.000000703 0.000000154 3 9 0.000000268 0.000000285 0.000000234 4 8 0.000000663 -0.000001146 0.000000454 5 7 0.000000237 -0.000000332 0.000000593 6 7 -0.000000239 0.000000361 -0.000000202 7 7 -0.000000490 -0.000000066 0.000000636 8 7 0.000001948 -0.000000382 -0.000001515 9 7 -0.000000673 -0.000000021 0.000000866 10 6 -0.000000613 0.000000171 0.000000449 11 6 -0.000000284 -0.000000248 -0.000000631 12 6 -0.000000457 0.000001171 -0.000000153 13 6 -0.000000466 -0.000000769 -0.000000538 14 6 0.000000159 -0.000000510 0.000000726 15 6 0.000000709 -0.000000540 -0.000000565 16 6 -0.000001175 0.000000274 0.000000097 17 6 -0.000000378 0.000000194 -0.000000363 18 6 -0.000001339 0.000000353 0.000000176 19 6 0.000001323 0.000000130 -0.000001006 20 6 0.000000131 -0.000000213 0.000000007 21 6 -0.000000043 -0.000000095 -0.000000023 22 6 -0.000000016 -0.000000314 -0.000000106 23 6 -0.000001289 0.000000126 0.000000712 24 6 0.000000091 0.000000051 0.000000052 25 6 0.000000233 -0.000000116 0.000000025 26 6 0.000000484 0.000001072 0.000000215 27 6 -0.000000152 0.000000250 0.000000701 28 6 0.000000522 0.000000080 -0.000000609 29 6 -0.000000191 0.000000320 0.000000074 30 6 0.000000644 0.000000079 -0.000000341 31 6 0.000000155 0.000000101 0.000000252 32 1 -0.000000266 0.000000293 0.000000340 33 1 -0.000000643 0.000000121 0.000000214 34 1 0.000000068 0.000000566 -0.000000028 35 1 -0.000000482 0.000000525 -0.000000554 36 1 0.000000101 -0.000000599 -0.000000325 37 1 -0.000000355 -0.000000260 -0.000000371 38 1 -0.000000222 -0.000000236 -0.000000107 39 1 0.000000051 0.000000211 0.000000229 40 1 -0.000000035 0.000000092 0.000000063 41 1 0.000000582 0.000000035 0.000000058 42 1 0.000000570 0.000000158 -0.000000015 43 1 -0.000000040 -0.000000016 0.000000099 44 1 0.000000056 0.000000066 -0.000000040 45 1 -0.000000438 -0.000000356 0.000000379 46 1 0.000000301 0.000000105 -0.000000240 47 1 0.000000578 0.000000350 -0.000000110 48 1 0.000000371 0.000000009 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001948 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 0.000001886 RMS 0.000000367 Search for a local minimum. Step number 27 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 DE= 1.96D-11 DEPred=-4.88D-11 R=-4.01D-01 Trust test=-4.01D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 1 ITU= 1 0 1 1 0 0 0 Eigenvalues --- 0.00225 0.00265 0.00316 0.00462 0.00700 Eigenvalues --- 0.01004 0.01031 0.01211 0.01522 0.01627 Eigenvalues --- 0.01827 0.01924 0.02055 0.02104 0.02138 Eigenvalues --- 0.02177 0.02190 0.02199 0.02216 0.02226 Eigenvalues --- 0.02230 0.02235 0.02254 0.02263 0.02277 Eigenvalues --- 0.02284 0.02295 0.02307 0.02324 0.02432 Eigenvalues --- 0.02492 0.02529 0.03102 0.03621 0.04540 Eigenvalues --- 0.04898 0.05123 0.05323 0.05546 0.05603 Eigenvalues --- 0.05638 0.05845 0.06359 0.06993 0.07311 Eigenvalues --- 0.07689 0.07831 0.08459 0.09775 0.13083 Eigenvalues --- 0.14907 0.15676 0.15917 0.15958 0.15996 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16015 Eigenvalues --- 0.16065 0.16085 0.16332 0.17588 0.18211 Eigenvalues --- 0.19205 0.19538 0.22003 0.22082 0.22448 Eigenvalues --- 0.22807 0.22966 0.23481 0.23738 0.23800 Eigenvalues --- 0.24030 0.24365 0.24667 0.24879 0.24993 Eigenvalues --- 0.25039 0.25502 0.25749 0.25847 0.26256 Eigenvalues --- 0.26884 0.28743 0.29315 0.30188 0.31394 Eigenvalues --- 0.32836 0.33285 0.34243 0.34609 0.34724 Eigenvalues --- 0.34770 0.35038 0.35168 0.35454 0.35499 Eigenvalues --- 0.35535 0.35581 0.35618 0.35619 0.35702 Eigenvalues --- 0.35887 0.35941 0.36077 0.36116 0.37530 Eigenvalues --- 0.39563 0.40818 0.41114 0.42671 0.43011 Eigenvalues --- 0.43463 0.45427 0.46118 0.46581 0.46788 Eigenvalues --- 0.47040 0.47202 0.47386 0.47810 0.48263 Eigenvalues --- 0.48656 0.49361 0.50211 0.51222 0.52566 Eigenvalues --- 0.53293 0.53686 0.54779 0.56975 0.57585 Eigenvalues --- 0.62634 0.64221 1.30109 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.40711950D-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= 2.25466888D-03 Quartic linear search produced a step of -0.46543. Iteration 1 RMS(Cart)= 0.00005102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 -0.00000 0.00000 0.00000 3.28312 R2 3.25236 -0.00000 -0.00000 0.00000 -0.00000 3.25236 R3 2.56799 -0.00000 -0.00000 0.00000 0.00000 2.56799 R4 2.53436 -0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 0.00000 0.00000 0.00000 0.00000 2.65095 R6 1.84004 -0.00000 -0.00000 0.00000 -0.00000 1.84004 R7 2.55414 -0.00000 -0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 -0.00000 0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 -0.00000 -0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 -0.00000 0.00000 0.00000 0.00000 2.48936 R11 2.56827 -0.00000 -0.00000 0.00000 0.00000 2.56827 R12 2.48546 -0.00000 -0.00000 0.00000 0.00000 2.48546 R13 2.45420 0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04205 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.93058 0.00000 0.00000 0.00000 0.00000 2.93059 R19 2.06057 -0.00000 -0.00000 -0.00000 -0.00000 2.06057 R20 2.05880 0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95057 -0.00000 -0.00000 0.00000 -0.00000 2.95057 R22 2.87829 -0.00000 -0.00000 0.00000 0.00000 2.87829 R23 2.89797 0.00000 0.00000 0.00000 0.00000 2.89797 R24 2.84359 -0.00000 -0.00000 -0.00000 -0.00000 2.84359 R25 2.06385 0.00000 0.00000 0.00000 0.00000 2.06385 R26 2.06136 -0.00000 -0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 -0.00000 -0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 -0.00000 -0.00000 0.00000 -0.00000 2.03926 R31 2.78285 0.00000 0.00000 -0.00000 0.00000 2.78286 R32 2.71120 0.00000 0.00000 0.00000 0.00000 2.71120 R33 2.64195 -0.00000 -0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R35 2.61441 0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64086 -0.00000 -0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 0.00000 0.00000 0.00000 0.00000 2.63929 R40 2.61616 0.00000 -0.00000 0.00000 0.00000 2.61617 R41 2.04824 -0.00000 -0.00000 0.00000 -0.00000 2.04824 R42 2.04644 -0.00000 -0.00000 0.00000 0.00000 2.04645 R43 2.62958 0.00000 0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 -0.00000 -0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R46 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R47 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 -0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 -0.00000 0.00000 -0.00000 -0.00000 1.55983 A2 1.87130 -0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-5.918464D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003733 7.876451 6.631070 2 9 0 -2.037017 10.799002 2.860010 3 9 0 2.342053 9.517080 -0.057512 4 8 0 1.068429 8.394023 4.422443 5 7 0 1.132542 11.116143 5.112564 6 7 0 2.111694 10.809773 5.992453 7 7 0 2.806367 12.410057 4.556732 8 7 0 -0.505583 7.375471 6.475039 9 7 0 3.789899 4.382501 12.017763 10 6 0 3.088114 11.611732 5.619916 11 6 0 1.571670 12.064910 4.263000 12 6 0 -0.112508 10.386962 5.120480 13 6 0 -0.073888 9.166386 4.164614 14 6 0 -1.363308 8.305004 4.347133 15 6 0 -1.347231 7.085116 3.417960 16 6 0 -1.492529 7.846433 5.774482 17 6 0 -2.215671 7.206384 8.006595 18 6 0 -0.890187 7.013056 7.750641 19 6 0 3.003258 4.831729 11.298646 20 6 0 0.112412 6.461178 8.677381 21 6 0 -0.129283 6.399471 10.053005 22 6 0 0.812347 5.864686 10.914032 23 6 0 2.024257 5.386423 10.408559 24 6 0 2.280141 5.453394 9.037180 25 6 0 1.330309 5.986843 8.182864 26 6 0 0.038764 9.658133 2.727463 27 6 0 1.154992 9.346376 1.957302 28 6 0 1.257116 9.832158 0.665165 29 6 0 0.283172 10.631425 0.093088 30 6 0 -0.835654 10.950808 0.852047 31 6 0 -0.934584 10.461792 2.140564 32 1 0 4.037357 11.627615 6.135782 33 1 0 0.962323 12.462269 3.463926 34 1 0 0.964550 8.014181 5.312970 35 1 0 -2.224910 8.931469 4.106373 36 1 0 -2.763539 6.975296 8.907131 37 1 0 -1.054839 6.790462 10.460657 38 1 0 0.620445 5.822216 11.979930 39 1 0 3.222230 5.085381 8.647528 40 1 0 1.524096 6.035977 7.118545 41 1 0 1.941965 8.734661 2.376197 42 1 0 0.407205 10.991371 -0.920770 43 1 0 -1.632910 11.572213 0.462452 44 1 0 -0.928018 11.056606 4.845690 45 1 0 -0.261626 10.050329 6.145855 46 1 0 -0.449613 6.493856 3.603943 47 1 0 -2.225841 6.459159 3.588462 48 1 0 -1.344595 7.399047 2.372613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867929 0.000000 3 F 8.718155 5.415858 0.000000 4 O 4.661376 4.227164 4.790967 0.000000 5 N 5.469026 3.901370 5.545233 2.808971 0.000000 6 N 5.931257 5.198473 6.190815 3.064177 1.351594 7 N 7.655960 5.378915 5.465908 4.378012 2.187430 8 N 2.552662 5.209058 7.441085 2.779949 4.304930 9 N 9.347598 12.609079 13.201229 9.010416 10.004262 10 C 7.217019 5.877463 6.097324 3.983305 2.080210 11 C 6.639673 4.073515 5.074618 3.708650 1.347127 12 C 4.116276 2.997204 5.795961 2.419437 1.442886 13 C 4.041204 2.867281 4.877100 1.402822 2.481056 14 C 2.844472 2.980846 5.882153 2.434531 3.836360 15 C 3.700579 3.818385 5.621759 2.925345 5.026942 16 C 1.737350 4.184289 7.176854 2.947265 4.245013 17 C 1.721076 6.279026 9.546832 5.004193 5.905266 18 C 2.542827 6.290221 8.813896 4.101238 5.280739 19 C 8.193933 11.498839 12.302521 7.982209 9.014491 20 C 3.987574 7.568260 9.518834 4.770153 5.951242 21 C 4.706758 8.644912 10.865061 6.092289 6.946018 22 C 6.078933 9.865780 11.664252 6.971647 7.831817 23 C 6.763900 10.137581 11.256197 6.767042 7.853178 24 C 6.291255 9.239632 9.961466 5.604582 6.984721 25 C 4.976204 7.926445 9.021640 4.472568 5.981268 26 C 5.260164 2.372345 3.616784 2.351837 3.001808 27 C 6.426491 3.621316 2.344723 2.644124 3.617770 28 C 7.587599 4.074733 1.341128 4.027527 4.630713 29 C 7.819133 3.614861 2.345941 4.936184 5.113856 30 C 6.895603 2.344832 3.602873 4.786482 4.696077 31 C 5.579428 1.358924 4.057138 3.673513 3.678855 32 H 7.993341 6.950921 6.759091 4.712344 3.121943 33 H 6.840331 3.482414 4.793571 4.180985 2.135190 34 H 4.183734 4.773012 5.744414 0.973709 3.112965 35 H 2.844947 2.253087 6.207900 3.351840 4.130097 36 H 2.459721 7.191400 10.625091 6.067059 6.835555 37 H 4.432076 8.648867 11.384428 6.598462 7.217912 38 H 6.779738 10.723966 12.708893 7.995655 8.686117 39 H 7.114688 9.685066 9.807772 5.782500 7.296085 40 H 4.911844 7.314578 8.017663 3.610676 5.475889 41 H 6.580304 4.508645 2.587507 2.250826 3.716763 42 H 8.852542 4.506165 2.581160 5.977738 6.078059 43 H 7.320496 2.551361 4.504916 5.751491 5.429482 44 H 4.196375 2.288922 6.091379 3.354742 2.078624 45 H 3.532752 3.809108 6.748723 2.735424 2.036506 46 H 4.195068 4.648394 5.508134 2.566131 5.113188 47 H 3.445474 4.404604 6.596186 3.910427 5.940465 48 H 4.595118 3.503812 4.897238 3.318804 5.240262 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344819 6.324237 0.000000 9 N 8.968308 11.003453 7.624358 0.000000 10 C 1.317315 1.359068 5.620658 9.679191 0.000000 11 C 2.204088 1.315250 5.585600 11.138954 2.084753 12 C 2.426146 3.595909 3.325420 9.942578 3.463160 13 C 3.289147 4.355575 2.954962 9.974285 4.253925 14 C 4.588745 5.855047 2.475421 10.038932 5.689427 15 C 5.697829 6.848663 3.184087 10.375493 6.709035 16 C 4.671115 6.386711 1.298710 8.881522 5.931581 17 C 5.980574 8.012530 2.301881 7.754395 7.296127 18 C 5.149522 7.279642 1.380734 6.857941 6.443189 19 C 8.042858 10.145109 6.484579 1.156607 8.844411 20 C 5.487827 7.721807 2.463364 5.385440 6.688131 21 C 6.400065 8.657610 3.727737 4.825809 7.561190 22 C 7.096769 9.339876 4.870736 3.504413 8.138509 23 C 6.994452 9.175348 5.082222 2.591311 7.925741 24 C 6.163565 8.291351 4.244903 3.508569 7.089122 25 C 5.354354 7.522318 2.866261 4.830109 6.426349 26 C 4.035278 4.310329 4.421672 11.323117 4.634799 27 C 4.397642 4.343986 5.201147 11.523701 4.720544 28 C 5.483250 4.918337 6.549584 12.845047 5.573957 29 C 6.178819 5.427169 7.207820 13.912012 6.274912 30 C 5.927101 5.396148 6.671583 13.755421 6.210100 31 C 4.923205 4.860896 5.338267 12.523481 5.441539 32 H 2.097042 2.149640 6.231703 9.335449 1.080478 33 H 3.231910 2.144166 6.090735 12.101486 3.144947 34 H 3.097251 4.825755 1.979810 8.131786 4.188807 35 H 5.088364 6.133281 3.314784 10.929828 6.140264 36 H 6.853208 8.915518 3.342690 7.703646 8.157461 37 H 6.793132 9.019151 4.065596 5.629773 7.990086 38 H 7.934068 10.162765 5.829611 3.481329 8.947495 39 H 6.407134 8.399907 4.884753 3.489237 7.195671 40 H 4.939886 6.988276 2.515540 5.645369 5.981729 41 H 4.172793 4.360099 4.963707 10.738527 4.484742 42 H 7.122564 6.145866 8.282868 14.917286 7.095963 43 H 6.721926 6.096908 7.418538 14.650052 6.992071 44 H 3.258196 3.982582 4.047713 10.873870 4.127579 45 H 2.496585 4.184042 2.706056 9.111445 3.733008 46 H 5.558094 6.819872 3.003926 9.655240 6.540054 47 H 6.597061 7.853270 3.482993 10.561948 7.675541 48 H 6.056585 6.863751 4.187409 11.335409 6.923914 11 12 13 14 15 11 C 0.000000 12 C 2.527298 0.000000 13 C 3.334514 1.550799 0.000000 14 C 4.770541 2.548944 1.561376 0.000000 15 C 5.833732 3.914755 2.551584 1.533541 0.000000 16 C 5.428576 2.964196 2.519224 1.504763 2.480708 17 C 7.208587 4.782158 4.815565 3.914736 4.671667 18 C 6.614046 4.348077 4.261780 3.671082 4.357317 19 C 10.191597 8.873463 8.896768 8.913701 9.279532 20 C 7.281346 5.302255 5.264782 4.932393 5.493758 21 C 8.277355 6.342726 6.506308 6.140917 6.780659 22 C 9.124450 7.407536 7.565797 7.335721 7.895842 23 C 9.087074 7.585178 7.594549 7.532237 7.944870 24 C 8.185772 6.738353 6.562748 6.588091 6.884474 25 C 7.236469 5.551663 5.312965 5.228984 5.574920 26 C 3.240408 2.506113 1.523124 2.533790 3.003030 27 C 3.588912 3.563015 2.532740 3.624581 3.675316 28 C 4.246003 4.693987 3.802758 4.770294 4.680464 29 C 4.593829 5.048861 4.341791 5.120549 5.127309 30 C 4.320998 4.365820 3.838951 4.415237 4.667890 31 C 3.654590 3.092136 2.552578 3.115202 3.633726 32 H 3.127004 4.448757 5.181264 6.588338 7.550805 33 H 1.080609 2.864669 3.525272 4.844735 5.852344 34 H 4.228408 2.612890 1.929936 2.536995 3.130266 35 H 4.925139 2.758462 2.164595 1.092145 2.157140 36 H 8.140403 5.745098 5.875931 4.952005 5.670008 37 H 8.551567 6.506941 6.800547 6.305884 7.054920 38 H 9.971313 8.272012 8.529053 8.267957 8.875472 39 H 8.406084 7.187997 6.900399 7.063040 7.226846 40 H 6.671164 5.059823 4.591157 4.600686 4.799953 41 H 3.845478 3.805529 2.729191 3.872211 3.824275 42 H 5.420326 6.093612 5.424311 6.172688 6.096019 43 H 4.995622 5.041197 4.682366 5.083117 5.380584 44 H 2.757652 1.090408 2.183194 2.830079 4.241096 45 H 3.311292 1.089473 2.177594 2.737748 4.172822 46 H 5.962934 4.191634 2.756435 2.160423 1.090824 47 H 6.804449 4.716025 3.505985 2.174095 1.092175 48 H 5.817940 4.242221 2.819476 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227676 1.363743 0.000000 19 C 7.734140 6.611641 5.701354 0.000000 20 C 3.594662 2.534808 1.472624 4.228844 0.000000 21 C 4.717828 3.031817 2.501268 3.717829 1.398058 22 C 5.971160 4.407066 3.771527 2.452554 2.418330 23 C 6.316178 5.201795 4.266666 1.434707 2.794141 24 C 5.532167 4.934308 3.760147 2.454301 2.417464 25 C 4.150517 3.753974 2.484055 3.720369 1.397432 26 C 3.861532 6.242018 5.752538 10.273634 6.754811 27 C 4.881604 7.248096 6.571904 10.538446 7.387206 28 C 6.132599 8.535311 7.922261 11.879571 8.767523 29 C 6.571722 8.977679 8.550291 12.907357 9.545167 30 C 5.856534 8.192235 7.943517 12.700858 9.071464 31 C 4.511847 6.830021 6.585493 11.448785 7.735056 32 H 6.708764 7.883374 6.941370 8.597010 6.968284 33 H 5.715846 7.639359 7.176464 11.125348 7.994720 34 H 2.505667 4.245228 3.222505 7.079028 3.802265 35 H 2.120441 4.264709 4.329259 9.791343 5.697326 36 H 3.491109 1.079132 2.201896 6.600770 2.930562 37 H 4.823576 2.746441 2.724123 4.583341 2.156612 38 H 6.860736 5.074136 4.646181 2.668897 3.401940 39 H 6.173067 5.871985 4.629504 2.672212 3.400688 40 H 3.766203 4.018002 2.680110 4.594712 2.145605 41 H 4.912538 7.164004 6.314242 9.796393 6.944128 42 H 7.637147 10.045071 9.628270 13.928201 10.617629 43 H 6.489900 8.735798 8.628746 13.577602 9.831271 44 H 3.389179 5.145249 4.979003 9.790029 6.073081 45 H 2.551509 3.920290 3.492199 8.027733 4.408008 46 H 2.761951 4.796874 4.202235 8.596129 5.104578 47 H 2.690903 4.480887 4.406189 9.457216 5.600404 48 H 3.434348 5.704178 5.410976 10.255194 6.538545 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780699 2.417882 1.396654 0.000000 25 C 2.407925 2.782533 2.407444 1.384415 0.000000 26 C 8.019394 9.055859 9.010489 7.906714 6.701332 27 C 8.710570 9.615747 9.373399 8.157570 7.076356 28 C 10.091432 10.998997 10.737169 9.503199 8.444382 29 C 10.829566 11.836159 11.702579 10.526000 9.386858 30 C 10.289376 11.394213 11.422276 10.340510 9.114451 31 C 8.930716 10.057778 10.142675 9.109436 7.852662 32 H 7.748485 8.151301 7.826983 7.044638 6.583081 33 H 9.020260 9.952621 9.971119 9.051084 8.020905 34 H 5.125592 6.001283 5.830362 4.707244 3.532728 35 H 6.794490 8.060664 8.386913 7.530295 6.158586 36 H 2.929830 4.248301 5.263249 5.269896 4.273312 37 H 1.084300 2.132837 3.384504 3.864729 3.394566 38 H 2.146708 1.083867 2.151699 3.398588 3.866358 39 H 3.864562 3.398808 2.151046 1.083880 2.146605 40 H 3.387750 3.865443 3.390616 2.142934 1.082932 41 H 8.287133 9.077853 8.702661 7.433019 6.453061 42 H 11.907859 12.903859 12.742998 11.547201 10.429456 43 H 10.999858 12.156919 12.270449 11.237343 9.979067 44 H 7.031573 8.173719 8.474220 7.697848 6.476053 45 H 5.349028 6.434947 6.719220 5.996011 4.816179 46 H 6.457703 7.444851 7.324564 6.168807 4.938795 47 H 6.796281 7.952858 8.107269 7.141705 5.829048 48 H 7.839933 8.942175 8.942943 7.832032 6.550453 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439837 2.785402 2.380334 1.389171 0.000000 31 C 1.392022 2.375724 2.716025 2.388276 1.381738 32 H 5.611082 5.565229 6.393830 7.183346 7.219568 33 H 3.042781 3.466385 3.851942 3.895611 3.512712 34 H 3.200703 3.615456 4.999272 5.878895 5.635987 35 H 2.748390 4.026710 4.977716 5.028596 4.074113 36 H 7.296493 8.323283 9.605068 10.016840 9.187264 37 H 8.319963 9.150033 10.514215 11.136865 10.472913 38 H 10.032983 10.637600 12.021185 12.827286 12.339063 39 H 8.129679 8.196870 9.492717 10.610141 10.565944 40 H 5.882841 6.142753 7.491887 8.486170 8.306201 41 H 2.144379 1.081201 2.145029 3.400279 3.866459 42 H 3.901651 3.398307 2.140400 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716115 3.950520 4.873488 4.922905 3.996112 45 H 3.453904 4.477313 5.691409 6.104954 5.400442 46 H 3.319545 3.663749 4.763780 5.475633 5.252274 47 H 4.012878 4.735688 5.661606 5.993379 5.440175 48 H 2.672652 3.195702 3.950229 4.277163 3.896941 31 32 33 34 35 31 C 0.000000 32 H 6.483912 0.000000 33 H 3.058014 4.158281 0.000000 34 H 4.434148 4.814152 4.817100 0.000000 35 H 2.805572 7.113627 4.799764 3.531281 0.000000 36 H 7.828612 8.693482 8.580058 5.281660 5.211911 37 H 9.094893 8.248215 9.229982 5.663400 6.806607 38 H 10.988945 8.918072 10.804143 7.026484 8.930644 39 H 9.408798 7.055077 9.294911 4.979384 8.067578 40 H 7.100228 6.208761 7.414112 2.736144 5.613564 41 H 3.363486 5.185975 4.004736 3.177903 4.516092 42 H 3.384171 7.961014 4.658032 6.930642 6.036836 43 H 2.129966 8.021326 4.066482 6.552398 4.538959 44 H 2.769757 5.161912 2.731034 3.613380 2.597061 45 H 4.082221 4.579212 3.808969 2.518551 3.043980 46 H 4.256899 7.273142 6.134747 2.689242 3.057134 47 H 4.448014 8.510548 6.798325 3.945962 2.525975 48 H 3.098768 7.810738 5.670013 3.788963 2.475721 36 37 38 39 40 36 H 0.000000 37 H 2.316735 0.000000 38 H 4.714131 2.460136 0.000000 39 H 6.282404 4.948541 4.291517 0.000000 40 H 4.739744 4.288341 4.949277 2.474890 0.000000 41 H 8.239553 8.838509 10.122275 7.367897 5.472419 42 H 11.080167 12.219741 13.899414 11.591264 9.509677 43 H 9.681042 11.097901 13.068756 11.517241 9.215214 44 H 6.043305 7.052937 8.982982 8.205733 6.032035 45 H 4.831154 5.465659 7.258886 6.560970 4.499994 46 H 5.806018 6.889760 8.470731 6.395622 4.056798 47 H 5.370638 6.979116 8.883905 7.560614 5.167455 48 H 6.700216 8.116082 9.932186 8.098363 5.710623 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441467 5.919387 4.469396 0.000000 45 H 4.560385 7.160313 6.041326 1.774007 0.000000 46 H 3.499744 6.436987 6.087600 4.752841 4.375517 47 H 4.900826 6.914264 6.022195 4.939786 4.826479 48 H 3.547584 5.178799 4.598604 4.434792 4.737031 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338051 0.0735399 0.0655829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1348805694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0937740150 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000004 0.000005 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000036 0.000006 -0.000011 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000305 -0.000000605 -0.000000349 2 9 0.000000095 -0.000000180 0.000000006 3 9 0.000000353 0.000000310 0.000000192 4 8 0.000000279 0.000000215 -0.000000553 5 7 -0.000000989 0.000000443 0.000000920 6 7 -0.000000247 0.000000428 0.000000031 7 7 -0.000000050 -0.000000308 0.000000166 8 7 -0.000000105 -0.000000559 0.000000320 9 7 0.000000078 0.000000183 -0.000000053 10 6 -0.000000119 0.000000599 0.000000438 11 6 0.000000235 0.000000045 -0.000000061 12 6 0.000000206 -0.000000644 -0.000000530 13 6 0.000000180 -0.000000092 0.000000101 14 6 0.000000021 0.000000067 -0.000000314 15 6 0.000000267 0.000000009 -0.000000253 16 6 -0.000000283 0.000000100 -0.000000169 17 6 -0.000000092 -0.000000043 -0.000000078 18 6 -0.000000034 -0.000000097 -0.000000102 19 6 -0.000000766 0.000000048 0.000000444 20 6 -0.000000056 -0.000000165 -0.000000073 21 6 -0.000000165 -0.000000398 -0.000000083 22 6 -0.000000078 -0.000000129 -0.000000054 23 6 0.000000154 -0.000000018 -0.000000173 24 6 -0.000000119 0.000000094 0.000000218 25 6 0.000000128 0.000000217 0.000000067 26 6 0.000000244 0.000000029 0.000000147 27 6 0.000000222 0.000000287 0.000000072 28 6 0.000000224 0.000000144 0.000000170 29 6 0.000000269 0.000000142 0.000000065 30 6 0.000000214 0.000000044 -0.000000013 31 6 -0.000000083 -0.000000247 -0.000000035 32 1 -0.000000361 0.000000288 0.000000352 33 1 -0.000000270 0.000000368 0.000000302 34 1 -0.000000053 0.000000281 0.000000086 35 1 -0.000000017 -0.000000115 -0.000000240 36 1 -0.000000205 -0.000000362 -0.000000333 37 1 -0.000000253 -0.000000322 -0.000000126 38 1 -0.000000287 -0.000000179 -0.000000097 39 1 0.000000013 0.000000205 0.000000130 40 1 0.000000072 0.000000005 0.000000013 41 1 0.000000230 0.000000219 0.000000193 42 1 0.000000286 0.000000234 0.000000068 43 1 0.000000114 -0.000000011 -0.000000094 44 1 -0.000000363 -0.000000025 -0.000000065 45 1 -0.000000105 -0.000000238 -0.000000063 46 1 0.000000301 -0.000000057 -0.000000096 47 1 0.000000285 -0.000000139 -0.000000294 48 1 0.000000327 -0.000000071 -0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000989 RMS 0.000000265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000761 RMS 0.000000161 Search for a local minimum. Step number 28 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 DE= 6.37D-12 DEPred=-5.92D-11 R=-1.08D-01 Trust test=-1.08D-01 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 ITU= 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00230 0.00299 0.00368 0.00435 0.00731 Eigenvalues --- 0.01010 0.01023 0.01199 0.01573 0.01635 Eigenvalues --- 0.01829 0.01930 0.02061 0.02104 0.02139 Eigenvalues --- 0.02176 0.02183 0.02192 0.02217 0.02228 Eigenvalues --- 0.02230 0.02236 0.02255 0.02261 0.02278 Eigenvalues --- 0.02284 0.02301 0.02309 0.02338 0.02445 Eigenvalues --- 0.02520 0.02535 0.03144 0.03631 0.04542 Eigenvalues --- 0.04900 0.05148 0.05236 0.05503 0.05590 Eigenvalues --- 0.05637 0.05854 0.06437 0.07063 0.07509 Eigenvalues --- 0.07860 0.08128 0.08581 0.09800 0.12986 Eigenvalues --- 0.14971 0.15698 0.15899 0.15930 0.15991 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16013 Eigenvalues --- 0.16021 0.16086 0.16335 0.17718 0.18331 Eigenvalues --- 0.19366 0.19839 0.21994 0.22030 0.22443 Eigenvalues --- 0.22761 0.22963 0.23437 0.23694 0.23851 Eigenvalues --- 0.24122 0.24395 0.24574 0.24888 0.24993 Eigenvalues --- 0.25037 0.25504 0.25855 0.25905 0.26588 Eigenvalues --- 0.27371 0.28732 0.29384 0.30168 0.31583 Eigenvalues --- 0.32453 0.33267 0.34264 0.34639 0.34721 Eigenvalues --- 0.34786 0.35050 0.35218 0.35459 0.35522 Eigenvalues --- 0.35535 0.35578 0.35613 0.35621 0.35723 Eigenvalues --- 0.35924 0.36047 0.36094 0.36123 0.38069 Eigenvalues --- 0.40205 0.41059 0.41613 0.42842 0.43034 Eigenvalues --- 0.43550 0.45523 0.46122 0.46618 0.46904 Eigenvalues --- 0.47027 0.47230 0.47624 0.47928 0.48267 Eigenvalues --- 0.48652 0.49315 0.50458 0.50654 0.52582 Eigenvalues --- 0.53317 0.53624 0.54824 0.56940 0.57636 Eigenvalues --- 0.62877 0.64764 1.30124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.32245868D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30423636D-03 Quartic linear search produced a step of -0.52612. Iteration 1 RMS(Cart)= 0.00006320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 -0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 -0.00000 0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 -0.00000 -0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 -0.00000 -0.00000 0.00000 -0.00000 2.65095 R6 1.84004 -0.00000 0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 0.00000 0.00000 -0.00000 0.00000 2.55414 R8 2.54570 0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 0.00000 0.00000 -0.00000 0.00000 2.72666 R10 2.48936 0.00000 -0.00000 0.00000 -0.00000 2.48936 R11 2.56827 -0.00000 -0.00000 -0.00000 -0.00000 2.56826 R12 2.48546 0.00000 -0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 0.00000 -0.00000 0.00000 0.00000 2.45421 R14 2.60921 0.00000 -0.00000 0.00000 0.00000 2.60921 R15 2.18567 0.00000 -0.00000 0.00000 0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 0.00000 -0.00000 0.00000 -0.00000 2.04206 R18 2.93059 -0.00000 -0.00000 0.00000 -0.00000 2.93059 R19 2.06057 0.00000 0.00000 0.00000 0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 0.00000 -0.00000 2.05881 R21 2.95057 0.00000 0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 -0.00000 -0.00000 -0.00000 -0.00000 2.87829 R23 2.89797 0.00000 -0.00000 0.00000 -0.00000 2.89797 R24 2.84359 0.00000 0.00000 0.00000 0.00000 2.84359 R25 2.06385 0.00000 -0.00000 0.00000 0.00000 2.06386 R26 2.06136 0.00000 0.00000 -0.00000 0.00000 2.06136 R27 2.06391 0.00000 0.00000 -0.00000 0.00000 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 -0.00000 0.00000 0.00000 0.00000 2.57710 R30 2.03926 -0.00000 0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 0.00000 -0.00000 0.00000 0.00000 2.78286 R32 2.71120 -0.00000 -0.00000 0.00000 -0.00000 2.71120 R33 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 -0.00000 -0.00000 0.00000 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1.87130 -0.00000 -0.00000 -0.00000 -0.00000 1.87129 A3 1.91139 -0.00000 -0.00000 -0.00000 -0.00000 1.91139 A4 2.10249 0.00000 -0.00000 0.00000 -0.00000 2.10248 A5 2.26615 0.00000 0.00000 -0.00000 0.00000 2.26616 A6 1.78736 0.00000 0.00000 0.00000 0.00000 1.78736 A7 1.78766 0.00000 0.00000 0.00000 0.00000 1.78767 A8 1.96260 0.00000 0.00000 -0.00000 0.00000 1.96260 A9 2.00995 -0.00000 -0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 0.00000 -0.00000 0.00000 0.00000 2.12365 A11 2.14956 0.00000 0.00000 0.00000 0.00000 2.14956 A12 1.92835 0.00000 0.00000 -0.00000 0.00000 1.92835 A13 2.14303 0.00000 0.00000 -0.00000 0.00000 2.14303 A14 2.21180 -0.00000 -0.00000 0.00000 -0.00000 2.21180 A15 1.95291 0.00000 0.00000 -0.00000 0.00000 1.95291 A16 1.91093 -0.00000 0.00000 0.00000 0.00000 1.91093 A17 1.85398 -0.00000 -0.00000 0.00000 -0.00000 1.85398 A18 1.92479 -0.00000 -0.00000 0.00000 0.00000 1.92479 A19 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91805 A20 1.90135 0.00000 -0.00000 -0.00000 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0.00000 0.00000 2.09402 A58 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A59 2.09166 -0.00000 -0.00000 -0.00000 -0.00000 2.09166 A60 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A61 2.08973 -0.00000 0.00000 -0.00000 0.00000 2.08973 A62 2.10055 -0.00000 -0.00000 -0.00000 -0.00000 2.10055 A63 2.10640 -0.00000 0.00000 0.00000 0.00000 2.10640 A64 2.08099 0.00000 0.00000 0.00000 0.00000 2.08099 A65 2.09578 -0.00000 -0.00000 -0.00000 -0.00000 2.09578 A66 2.10508 0.00000 -0.00000 0.00000 0.00000 2.10508 A67 2.13234 -0.00000 0.00000 -0.00000 -0.00000 2.13234 A68 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 A69 2.09118 -0.00000 0.00000 -0.00000 -0.00000 2.09118 A70 2.09001 -0.00000 -0.00000 0.00000 -0.00000 2.09001 A71 2.10194 0.00000 0.00000 -0.00000 0.00000 2.10194 A72 2.07174 -0.00000 0.00000 -0.00000 -0.00000 2.07174 A73 2.07411 0.00000 -0.00000 0.00000 0.00000 2.07411 A74 2.13734 -0.00000 -0.00000 -0.00000 -0.00000 2.13734 A75 2.06441 0.00000 0.00000 -0.00000 0.00000 2.06441 A76 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D100 0.00322 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.11103 -0.00000 0.00000 0.00000 0.00000 -3.11103 D102 0.01924 -0.00000 -0.00000 0.00000 0.00000 0.01924 D103 -0.00132 0.00000 -0.00000 0.00000 0.00000 -0.00132 D104 3.12895 0.00000 -0.00000 0.00000 0.00000 3.12895 D105 -0.02425 0.00000 0.00000 -0.00000 0.00000 -0.02424 D106 3.10848 -0.00000 0.00000 -0.00000 -0.00000 3.10847 D107 -3.13342 0.00000 0.00000 -0.00000 0.00000 -3.13342 D108 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D109 -3.14079 0.00000 -0.00000 0.00000 0.00000 -3.14079 D110 0.00246 0.00000 -0.00000 0.00000 0.00000 0.00246 D111 0.01220 0.00000 -0.00000 0.00000 0.00000 0.01220 D112 -3.12774 0.00000 -0.00000 0.00000 0.00000 -3.12774 D113 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D114 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00177 D115 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D116 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D117 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D118 3.14123 0.00000 -0.00000 0.00000 -0.00000 3.14123 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 0.00162 0.00000 -0.00000 0.00000 0.00000 0.00162 D121 3.13450 -0.00000 -0.00000 0.00000 -0.00000 3.13450 D122 0.00165 0.00000 -0.00000 0.00000 0.00000 0.00165 D123 -0.00727 -0.00000 -0.00000 0.00000 -0.00000 -0.00727 D124 -3.14012 0.00000 -0.00000 0.00000 0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000396 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-1.029058D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003739 7.876447 6.631068 2 9 0 -2.037026 10.799007 2.860014 3 9 0 2.342029 9.517081 -0.057530 4 8 0 1.068423 8.394021 4.422427 5 7 0 1.132558 11.116127 5.112573 6 7 0 2.111684 10.809750 5.992489 7 7 0 2.806442 12.409960 4.556726 8 7 0 -0.505587 7.375482 6.475044 9 7 0 3.789925 4.382553 12.017765 10 6 0 3.088140 11.611662 5.619944 11 6 0 1.571738 12.064847 4.262983 12 6 0 -0.112503 10.386964 5.120473 13 6 0 -0.073893 9.166388 4.164606 14 6 0 -1.363316 8.305013 4.347134 15 6 0 -1.347255 7.085127 3.417958 16 6 0 -1.492532 7.846441 5.774484 17 6 0 -2.215677 7.206384 8.006595 18 6 0 -0.890191 7.013062 7.750645 19 6 0 3.003272 4.831770 11.298653 20 6 0 0.112410 6.461190 8.677386 21 6 0 -0.129328 6.399382 10.052999 22 6 0 0.812307 5.864607 10.914026 23 6 0 2.024266 5.386452 10.408566 24 6 0 2.280190 5.453520 9.037200 25 6 0 1.330354 5.986960 8.182883 26 6 0 0.038753 9.658134 2.727456 27 6 0 1.154977 9.346377 1.957289 28 6 0 1.257096 9.832159 0.665152 29 6 0 0.283150 10.631429 0.093081 30 6 0 -0.835672 10.950813 0.852045 31 6 0 -0.934597 10.461795 2.140561 32 1 0 4.037374 11.627529 6.135828 33 1 0 0.962419 12.462206 3.463888 34 1 0 0.964550 8.014190 5.312960 35 1 0 -2.224916 8.931483 4.106381 36 1 0 -2.763550 6.975298 8.907128 37 1 0 -1.054923 6.790284 10.460646 38 1 0 0.620371 5.822060 11.979914 39 1 0 3.222316 5.085591 8.647556 40 1 0 1.524174 6.036166 7.118574 41 1 0 1.941951 8.734660 2.376180 42 1 0 0.407179 10.991376 -0.920777 43 1 0 -1.632929 11.572220 0.462454 44 1 0 -0.928004 11.056618 4.845681 45 1 0 -0.261631 10.050330 6.145846 46 1 0 -0.449644 6.493855 3.603939 47 1 0 -2.225872 6.459181 3.588461 48 1 0 -1.344617 7.399060 2.372612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867929 0.000000 3 F 8.718156 5.415858 0.000000 4 O 4.661381 4.227162 4.790966 0.000000 5 N 5.469032 3.901391 5.545245 2.808964 0.000000 6 N 5.931240 5.198491 6.190863 3.064186 1.351594 7 N 7.655967 5.378957 5.465875 4.377957 2.187431 8 N 2.552660 5.209056 7.441094 2.779957 4.304912 9 N 9.347602 12.609070 13.201232 9.010416 10.004213 10 C 7.217007 5.877494 6.097349 3.983280 2.080211 11 C 6.639692 4.073554 5.074573 3.708600 1.347127 12 C 4.116289 2.997206 5.795959 2.419437 1.442886 13 C 4.041210 2.867280 4.877099 1.402822 2.481058 14 C 2.844470 2.980841 5.882155 2.434532 3.836358 15 C 3.700567 3.818376 5.621764 2.925348 5.026943 16 C 1.737349 4.184286 7.176857 2.947269 4.245006 17 C 1.721075 6.279024 9.546838 5.004203 5.905263 18 C 2.542827 6.290220 8.813906 4.101249 5.280727 19 C 8.193936 11.498833 12.302532 7.982215 9.014450 20 C 3.987575 7.568259 9.518846 4.770165 5.951221 21 C 4.706758 8.644943 10.865102 6.092333 6.946067 22 C 6.078934 9.865804 11.664289 6.971684 7.831850 23 C 6.763904 10.137577 11.256208 6.767049 7.853142 24 C 6.291260 9.239600 9.961448 5.604556 6.984616 25 C 4.976208 7.926410 9.021621 4.472536 5.981160 26 C 5.260166 2.372344 3.616784 2.351836 3.001823 27 C 6.426494 3.621316 2.344723 2.644122 3.617781 28 C 7.587600 4.074733 1.341128 4.027525 4.630728 29 C 7.819133 3.614861 2.345941 4.936182 5.113877 30 C 6.895603 2.344832 3.602874 4.786480 4.696101 31 C 5.579428 1.358923 4.057138 3.673512 3.678877 32 H 7.993319 6.950952 6.759133 4.712323 3.121944 33 H 6.840367 3.482465 4.793482 4.180929 2.135191 34 H 4.183742 4.773008 5.744414 0.973709 3.112940 35 H 2.844944 2.253082 6.207904 3.351840 4.130100 36 H 2.459717 7.191396 10.625097 6.067069 6.835552 37 H 4.432076 8.648930 11.384495 6.598534 7.218024 38 H 6.779737 10.724007 12.708948 7.995708 8.686187 39 H 7.114693 9.685011 9.807728 5.782446 7.295927 40 H 4.911852 7.314515 8.017613 3.610595 5.475711 41 H 6.580307 4.508644 2.587507 2.250825 3.716765 42 H 8.852542 4.506165 2.581160 5.977736 6.078080 43 H 7.320495 2.551362 4.504916 5.751490 5.429507 44 H 4.196400 2.288922 6.091368 3.354741 2.078627 45 H 3.532755 3.809099 6.748724 2.735430 2.036502 46 H 4.195053 4.648391 5.508147 2.566141 5.113193 47 H 3.445457 4.404587 6.596190 3.910433 5.940465 48 H 4.595109 3.503802 4.897240 3.318802 5.240264 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344786 6.324195 0.000000 9 N 8.968239 11.003345 7.624356 0.000000 10 C 1.317315 1.359067 5.620613 9.679083 0.000000 11 C 2.204087 1.315250 5.585574 11.138880 2.084753 12 C 2.426143 3.595909 3.325417 9.942561 3.463159 13 C 3.289155 4.355553 2.954966 9.974281 4.253919 14 C 4.588739 5.855031 2.475425 10.038933 5.689414 15 C 5.697832 6.848638 3.184099 10.375510 6.709023 16 C 4.671093 6.386691 1.298710 8.881522 5.931554 17 C 5.980546 8.012519 2.301880 7.754403 7.296098 18 C 5.149486 7.279609 1.380734 6.857943 6.443145 19 C 8.042796 10.145013 6.484580 1.156607 8.844314 20 C 5.487782 7.721756 2.463364 5.385441 6.688071 21 C 6.400096 8.657644 3.727748 4.825811 7.561213 22 C 7.096784 9.339886 4.870744 3.504416 8.138511 23 C 6.994393 9.175265 5.082223 2.591310 7.925652 24 C 6.163429 8.291178 4.244895 3.508567 7.088945 25 C 5.354214 7.522152 2.866249 4.830107 6.426177 26 C 4.035307 4.310322 4.421676 11.323114 4.634816 27 C 4.397680 4.343956 5.201154 11.523701 4.720559 28 C 5.483295 4.918321 6.549592 12.845048 5.573986 29 C 6.178863 5.427182 7.207825 13.912010 6.274954 30 C 5.927139 5.396181 6.671586 13.755417 6.210143 31 C 4.923236 4.860923 5.338269 12.523476 5.441572 32 H 2.097042 2.149640 6.231650 9.335314 1.080478 33 H 3.231910 2.144165 6.090719 12.101421 3.144947 34 H 3.097229 4.825686 1.979821 8.131786 4.188756 35 H 5.088358 6.133284 3.314784 10.929825 6.140260 36 H 6.853178 8.915512 3.342691 7.703663 8.157434 37 H 6.793228 9.019266 4.065618 5.629773 7.990185 38 H 7.934125 10.162827 5.829623 3.481334 8.947547 39 H 6.406940 8.399656 4.884738 3.489233 7.195419 40 H 4.939670 6.988027 2.515517 5.645364 5.981475 41 H 4.172828 4.360040 4.963717 10.738529 4.484740 42 H 7.122610 6.145883 8.282874 14.917285 7.096008 43 H 6.721962 6.096957 7.418540 14.650047 6.992120 44 H 3.258193 3.982601 4.047718 10.873858 4.127586 45 H 2.496571 4.184044 2.706048 9.111434 3.733001 46 H 5.558104 6.819838 3.003937 9.655259 6.540041 47 H 6.597060 7.853247 3.483009 10.561978 7.675527 48 H 6.056594 6.863727 4.187418 11.335422 6.923908 11 12 13 14 15 11 C 0.000000 12 C 2.527301 0.000000 13 C 3.334493 1.550799 0.000000 14 C 4.770531 2.548942 1.561376 0.000000 15 C 5.833712 3.914754 2.551585 1.533541 0.000000 16 C 5.428567 2.964198 2.519227 1.504764 2.480709 17 C 7.208592 4.782167 4.815572 3.914736 4.671664 18 C 6.614031 4.348081 4.261787 3.671086 4.357324 19 C 10.191534 8.873452 8.896769 8.913705 9.279551 20 C 7.281317 5.302256 5.264788 4.932397 5.493770 21 C 8.277403 6.342783 6.506348 6.140932 6.780660 22 C 9.124477 7.407579 7.565829 7.335734 7.895847 23 C 9.087020 7.585171 7.594552 7.532242 7.944888 24 C 8.185639 6.738293 6.562718 6.588085 6.884502 25 C 7.236338 5.551596 5.312930 5.228977 5.574950 26 C 3.240394 2.506113 1.523123 2.533790 3.003029 27 C 3.588871 3.563014 2.532739 3.624582 3.675320 28 C 4.245972 4.693986 3.802757 4.770296 4.680467 29 C 4.593825 5.048860 4.341790 5.120549 5.127308 30 C 4.321017 4.365820 3.838950 4.415236 4.667886 31 C 3.654609 3.092138 2.552577 3.115199 3.633720 32 H 3.127004 4.448755 5.181259 6.588322 7.550792 33 H 1.080609 2.864675 3.525247 4.844731 5.852323 34 H 4.228351 2.612882 1.929933 2.536998 3.130277 35 H 4.925147 2.758459 2.164595 1.092145 2.157139 36 H 8.140412 5.745108 5.875938 4.952004 5.670003 37 H 8.551689 6.507050 6.800618 6.305913 7.054916 38 H 9.971385 8.272084 8.529102 8.267975 8.875471 39 H 8.405885 7.187899 6.900344 7.063026 7.226882 40 H 6.670956 5.059700 4.591082 4.600668 4.799998 41 H 3.845416 3.805526 2.729191 3.872214 3.824283 42 H 5.420323 6.093611 5.424310 6.172689 6.096019 43 H 4.995657 5.041197 4.682366 5.083116 5.380578 44 H 2.757675 1.090408 2.183194 2.830084 4.241098 45 H 3.311298 1.089473 2.177593 2.737737 4.172815 46 H 5.962908 4.191639 2.756442 2.160423 1.090824 47 H 6.804434 4.716023 3.505985 2.174095 1.092176 48 H 5.817920 4.242218 2.819473 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611647 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228846 0.000000 21 C 4.717838 3.031810 2.501270 3.717828 1.398058 22 C 5.971167 4.407064 3.771529 2.452553 2.418330 23 C 6.316180 5.201801 4.266669 1.434707 2.794143 24 C 5.532162 4.934319 3.760148 2.454301 2.417465 25 C 4.150511 3.753986 2.484056 3.720369 1.397432 26 C 3.861534 6.242022 5.752544 10.273636 6.754817 27 C 4.881608 7.248102 6.571913 10.538452 7.387216 28 C 6.132602 8.535316 7.922269 11.879578 8.767533 29 C 6.571723 8.977682 8.550298 12.907361 9.545174 30 C 5.856534 8.192237 7.943521 12.700859 9.071469 31 C 4.511847 6.830023 6.585496 11.448784 7.735060 32 H 6.708730 7.883332 6.941313 8.596887 6.968208 33 H 5.715849 7.639381 7.176462 11.125295 7.994703 34 H 2.505674 4.245240 3.222519 7.079033 3.802278 35 H 2.120441 4.264706 4.329259 9.791342 5.697326 36 H 3.491108 1.079132 2.201898 6.600784 2.930569 37 H 4.823596 2.746426 2.724128 4.583338 2.156614 38 H 6.860747 5.074129 4.646182 2.668897 3.401941 39 H 6.173057 5.871999 4.629505 2.672213 3.400688 40 H 3.766190 4.018019 2.680112 4.594711 2.145605 41 H 4.912542 7.164012 6.314253 9.796401 6.944140 42 H 7.637149 10.045074 9.628276 13.928206 10.617637 43 H 6.489900 8.735798 8.628748 13.577601 9.831274 44 H 3.389190 5.145268 4.979015 9.790022 6.073087 45 H 2.551500 3.920294 3.492199 8.027726 4.408007 46 H 2.761950 4.796869 4.202241 8.596150 5.104590 47 H 2.690906 4.480885 4.406201 9.457245 5.600423 48 H 3.434349 5.704176 5.410982 10.255210 6.538555 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396653 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019433 9.055891 9.010493 7.906686 6.701301 27 C 8.710611 9.615783 9.373406 8.157547 7.076331 28 C 10.091471 10.999032 10.737177 9.503177 8.444359 29 C 10.829604 11.836192 11.702585 10.525976 9.386833 30 C 10.289412 11.394243 11.422278 10.340483 9.114422 31 C 8.930752 10.057807 10.142676 9.109407 7.852630 32 H 7.748494 8.151288 7.826872 7.044433 6.582888 33 H 9.020318 9.952658 9.971076 9.050967 8.020792 34 H 5.125636 6.001318 5.830369 4.707218 3.532695 35 H 6.794504 8.060675 8.386913 7.530284 6.158573 36 H 2.929817 4.248297 5.263262 5.269919 4.273335 37 H 1.084300 2.132834 3.384503 3.864728 3.394566 38 H 2.146707 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398807 2.151046 1.083880 2.146604 40 H 3.387749 3.865442 3.390615 2.142933 1.082932 41 H 8.287174 9.077891 8.702671 7.432998 6.453038 42 H 11.907897 12.903893 12.743004 11.547178 10.429432 43 H 10.999891 12.156947 12.270449 11.237315 9.979038 44 H 7.031635 8.173767 8.474218 7.697795 6.475997 45 H 5.349090 6.434994 6.719215 5.995952 4.816109 46 H 6.457701 7.444854 7.324583 6.168842 4.938832 47 H 6.796273 7.952858 8.107296 7.141758 5.829104 48 H 7.839937 8.942181 8.942958 7.832054 6.550476 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611104 5.565254 6.393872 7.183398 7.219618 33 H 3.042747 3.466311 3.851870 3.895574 3.512715 34 H 3.200701 3.615455 4.999271 5.878893 5.635984 35 H 2.748391 4.026713 4.977719 5.028597 4.074113 36 H 7.296496 8.323289 9.605072 10.016841 9.187262 37 H 8.320031 9.150101 10.514282 11.136931 10.472979 38 H 10.033032 10.637652 12.021238 12.827336 12.339110 39 H 8.129626 8.196821 9.492670 10.610093 10.565893 40 H 5.882776 6.142692 7.491832 8.486114 8.306143 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166306 1.083303 44 H 2.716110 3.950512 4.873478 4.922894 3.996104 45 H 3.453902 4.477314 5.691409 6.104952 5.400438 46 H 3.319551 3.663761 4.763791 5.475639 5.252276 47 H 4.012874 4.735691 5.661606 5.993374 5.440164 48 H 2.672647 3.195701 3.950227 4.277160 3.896934 31 32 33 34 35 31 C 0.000000 32 H 6.483948 0.000000 33 H 3.058024 4.158280 0.000000 34 H 4.434145 4.814101 4.817044 0.000000 35 H 2.805570 7.113620 4.799782 3.531282 0.000000 36 H 7.828611 8.693441 8.580085 5.281673 5.211905 37 H 9.094959 8.248302 9.230113 5.663470 6.806636 38 H 10.988991 8.918112 10.804223 7.026534 8.930660 39 H 9.408745 7.054789 9.294730 4.979330 8.067558 40 H 7.100166 6.208487 7.413925 2.736056 5.613541 41 H 3.363486 5.185985 4.004646 3.177902 4.516095 42 H 3.384171 7.961073 4.657995 6.930641 6.036837 43 H 2.129966 8.021381 4.066511 6.552395 4.538958 44 H 2.769753 5.161918 2.731067 3.613375 2.597064 45 H 4.082217 4.579203 3.808982 2.518548 3.043965 46 H 4.256900 7.273129 6.134717 2.689260 3.057134 47 H 4.448002 8.510532 6.798311 3.945979 2.525970 48 H 3.098759 7.810734 5.669986 3.788968 2.475723 36 37 38 39 40 36 H 0.000000 37 H 2.316690 0.000000 38 H 4.714116 2.460131 0.000000 39 H 6.282433 4.948540 4.291517 0.000000 40 H 4.739776 4.288342 4.949276 2.474887 0.000000 41 H 8.239561 8.838576 10.122328 7.367849 5.472358 42 H 11.080168 12.219808 13.899465 11.591217 9.509624 43 H 9.681039 11.097965 13.068802 11.517190 9.215157 44 H 6.043323 7.053052 8.983059 8.205643 6.031929 45 H 4.831158 5.465776 7.258963 6.560874 4.499868 46 H 5.806011 6.889751 8.470726 6.395669 4.056858 47 H 5.370633 6.979089 8.883891 7.560685 5.167542 48 H 6.700212 8.116084 9.932188 8.098391 5.710656 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441459 5.919376 4.469389 0.000000 45 H 4.560388 7.160310 6.041320 1.774007 0.000000 46 H 3.499761 6.436994 6.087600 4.752848 4.375518 47 H 4.900835 6.914259 6.022181 4.939787 4.826470 48 H 3.547586 5.178797 4.598597 4.434790 4.737022 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338056 0.0735402 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1359948919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0948883040 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000048 -0.000009 0.000018 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. B after Tr= -0.000044 -0.000015 0.000025 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000214 -0.000000275 -0.000000268 2 9 -0.000000014 -0.000000162 -0.000000104 3 9 0.000000356 0.000000328 0.000000173 4 8 0.000000107 0.000000001 0.000000193 5 7 -0.000000168 0.000000203 -0.000000168 6 7 0.000000027 0.000000047 0.000000322 7 7 -0.000000351 0.000000381 0.000000250 8 7 0.000000102 0.000000028 -0.000000270 9 7 -0.000000225 0.000000101 0.000000168 10 6 -0.000000448 0.000000048 0.000000392 11 6 -0.000000240 0.000000082 0.000000290 12 6 -0.000000250 0.000000049 0.000000119 13 6 0.000000134 -0.000000070 0.000000008 14 6 0.000000009 -0.000000180 -0.000000052 15 6 0.000000278 -0.000000134 -0.000000235 16 6 0.000000159 -0.000000239 -0.000000148 17 6 -0.000000157 -0.000000332 -0.000000255 18 6 -0.000000093 -0.000000170 -0.000000118 19 6 0.000000061 0.000000036 0.000000149 20 6 -0.000000109 -0.000000125 -0.000000036 21 6 -0.000000210 -0.000000122 -0.000000082 22 6 -0.000000188 -0.000000158 -0.000000021 23 6 -0.000000304 0.000000055 0.000000089 24 6 0.000000023 0.000000069 -0.000000027 25 6 0.000000021 -0.000000041 -0.000000030 26 6 0.000000093 0.000000118 -0.000000088 27 6 0.000000186 0.000000157 0.000000107 28 6 0.000000289 0.000000192 0.000000101 29 6 0.000000252 0.000000176 0.000000017 30 6 0.000000154 0.000000045 -0.000000059 31 6 0.000000133 -0.000000002 0.000000045 32 1 -0.000000312 0.000000309 0.000000386 33 1 -0.000000216 0.000000105 0.000000139 34 1 0.000000082 0.000000066 0.000000025 35 1 0.000000075 -0.000000072 -0.000000214 36 1 -0.000000075 -0.000000402 -0.000000270 37 1 -0.000000239 -0.000000222 -0.000000210 38 1 -0.000000261 -0.000000162 -0.000000045 39 1 0.000000053 0.000000147 0.000000143 40 1 0.000000074 0.000000064 0.000000019 41 1 0.000000237 0.000000224 0.000000135 42 1 0.000000301 0.000000177 0.000000061 43 1 0.000000121 -0.000000024 -0.000000069 44 1 -0.000000110 -0.000000044 -0.000000074 45 1 -0.000000207 -0.000000071 0.000000008 46 1 0.000000344 -0.000000003 -0.000000110 47 1 0.000000368 -0.000000136 -0.000000244 48 1 0.000000352 -0.000000065 -0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000448 RMS 0.000000185 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 0.000000045 Search for a local minimum. Step number 29 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 DE= -9.82D-11 DEPred=-1.03D-10 R= 9.55D-01 Trust test= 9.55D-01 RLast= 2.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 ITU= 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00055 0.00254 0.00311 0.00442 0.00728 Eigenvalues --- 0.00831 0.01037 0.01211 0.01580 0.01650 Eigenvalues --- 0.01824 0.01913 0.02013 0.02097 0.02135 Eigenvalues --- 0.02155 0.02178 0.02199 0.02207 0.02225 Eigenvalues --- 0.02232 0.02235 0.02236 0.02258 0.02271 Eigenvalues --- 0.02284 0.02291 0.02309 0.02355 0.02443 Eigenvalues --- 0.02513 0.02532 0.03187 0.03634 0.04171 Eigenvalues --- 0.04609 0.04957 0.05303 0.05386 0.05564 Eigenvalues --- 0.05661 0.05860 0.06407 0.06689 0.07226 Eigenvalues --- 0.07739 0.08070 0.08505 0.09779 0.12905 Eigenvalues --- 0.14929 0.15714 0.15852 0.15940 0.15989 Eigenvalues --- 0.15999 0.16003 0.16005 0.16010 0.16011 Eigenvalues --- 0.16021 0.16047 0.16377 0.17613 0.17919 Eigenvalues --- 0.18759 0.19539 0.21927 0.22019 0.22457 Eigenvalues --- 0.22858 0.22923 0.23168 0.23650 0.23871 Eigenvalues --- 0.23986 0.24308 0.24576 0.24849 0.24956 Eigenvalues --- 0.25021 0.25456 0.25880 0.25905 0.25987 Eigenvalues --- 0.27107 0.28628 0.29407 0.30084 0.31541 Eigenvalues --- 0.32505 0.33468 0.34298 0.34591 0.34703 Eigenvalues --- 0.34781 0.35051 0.35203 0.35460 0.35494 Eigenvalues --- 0.35507 0.35536 0.35582 0.35621 0.35684 Eigenvalues --- 0.35922 0.35971 0.36061 0.36110 0.38486 Eigenvalues --- 0.40141 0.40578 0.41605 0.41848 0.42938 Eigenvalues --- 0.43425 0.45636 0.46090 0.46130 0.46662 Eigenvalues --- 0.47030 0.47144 0.47376 0.47781 0.48269 Eigenvalues --- 0.48641 0.48908 0.50026 0.50489 0.53112 Eigenvalues --- 0.53378 0.53682 0.55309 0.56910 0.57497 Eigenvalues --- 0.63614 0.64795 1.30120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.36880219D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.48680131D-04 Quartic linear search produced a step of -0.15062. Iteration 1 RMS(Cart)= 0.00001012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 0.00000 0.00000 3.28311 R2 3.25236 0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R4 2.53436 0.00000 0.00000 0.00000 0.00000 2.53436 R5 2.65095 0.00000 0.00000 0.00000 0.00000 2.65095 R6 1.84004 -0.00000 0.00000 -0.00000 0.00000 1.84004 R7 2.55414 0.00000 -0.00000 0.00000 0.00000 2.55414 R8 2.54570 -0.00000 -0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 -0.00000 -0.00000 0.00000 -0.00000 2.72666 R10 2.48936 -0.00000 0.00000 -0.00000 -0.00000 2.48936 R11 2.56826 0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 -0.00000 0.00000 0.00000 0.00000 2.48546 R13 2.45421 -0.00000 -0.00000 -0.00000 -0.00000 2.45421 R14 2.60921 0.00000 -0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 -0.00000 -0.00000 0.00000 0.00000 2.18567 R16 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.93059 0.00000 0.00000 0.00000 0.00000 2.93059 R19 2.06057 -0.00000 -0.00000 0.00000 -0.00000 2.06057 R20 2.05881 0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95057 -0.00000 0.00000 0.00000 0.00000 2.95057 R22 2.87829 0.00000 0.00000 0.00000 0.00000 2.87829 R23 2.89797 0.00000 0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 -0.00000 -0.00000 0.00000 -0.00000 2.84359 R25 2.06386 0.00000 -0.00000 0.00000 0.00000 2.06386 R26 2.06136 0.00000 -0.00000 0.00000 0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 0.00000 -0.00000 0.00000 0.00000 2.57710 R30 2.03926 -0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78286 0.00000 -0.00000 0.00000 -0.00000 2.78286 R32 2.71120 0.00000 0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 -0.00000 -0.00000 0.00000 -0.00000 2.64195 R34 2.64076 0.00000 0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 -0.00000 0.00000 -0.00000 0.00000 2.04903 R37 2.64086 -0.00000 -0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 0.00000 0.00000 -0.00000 -0.00000 2.63929 R40 2.61617 0.00000 -0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 0.00000 0.00000 -0.00000 -0.00000 2.04824 R42 2.04644 0.00000 0.00000 -0.00000 0.00000 2.04644 R43 2.62958 0.00000 0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 -0.00000 0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R46 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R47 2.61484 0.00000 -0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 -0.00000 0.00000 0.00000 2.62515 R49 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R50 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04715 0.00000 -0.00000 0.00000 0.00000 2.04715 A1 1.55983 -0.00000 -0.00000 -0.00000 -0.00000 1.55983 A2 1.87129 0.00000 0.00000 0.00000 0.00000 1.87129 A3 1.91139 0.00000 0.00000 0.00000 0.00000 1.91139 A4 2.10248 -0.00000 0.00000 0.00000 0.00000 2.10248 A5 2.26616 -0.00000 -0.00000 -0.00000 -0.00000 2.26616 A6 1.78736 -0.00000 -0.00000 -0.00000 -0.00000 1.78736 A7 1.78767 -0.00000 -0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 -0.00000 -0.00000 0.00000 -0.00000 1.96260 A9 2.00995 0.00000 0.00000 0.00000 0.00000 2.00995 A10 2.12365 -0.00000 -0.00000 0.00000 0.00000 2.12365 A11 2.14956 -0.00000 -0.00000 -0.00000 -0.00000 2.14956 A12 1.92835 -0.00000 -0.00000 0.00000 0.00000 1.92835 A13 2.14303 -0.00000 -0.00000 -0.00000 -0.00000 2.14303 A14 2.21180 0.00000 0.00000 0.00000 0.00000 2.21180 A15 1.95291 -0.00000 -0.00000 -0.00000 -0.00000 1.95291 A16 1.91093 -0.00000 -0.00000 -0.00000 -0.00000 1.91093 A17 1.85398 0.00000 0.00000 0.00000 0.00000 1.85398 A18 1.92479 0.00000 -0.00000 -0.00000 -0.00000 1.92479 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91806 A20 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A21 1.91807 -0.00000 -0.00000 0.00000 0.00000 1.91807 A22 1.92542 -0.00000 -0.00000 -0.00000 -0.00000 1.92542 A23 1.86601 0.00000 0.00000 0.00000 0.00000 1.86601 A24 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A25 1.90637 -0.00000 -0.00000 -0.00000 -0.00000 1.90637 A26 1.92782 -0.00000 -0.00000 -0.00000 -0.00000 1.92782 A27 1.93838 -0.00000 -0.00000 -0.00000 -0.00000 1.93838 A28 1.92829 -0.00000 -0.00000 -0.00000 -0.00000 1.92829 A29 1.88523 -0.00000 0.00000 -0.00000 -0.00000 1.88523 A30 1.91051 0.00000 -0.00000 -0.00000 -0.00000 1.91050 A31 1.90815 0.00000 0.00000 0.00000 0.00000 1.90815 A32 1.89248 0.00000 0.00000 0.00000 0.00000 1.89248 A33 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A34 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A35 1.93000 0.00000 -0.00000 0.00000 0.00000 1.93000 A36 1.90149 0.00000 0.00000 0.00000 0.00000 1.90149 A37 1.89358 0.00000 -0.00000 -0.00000 -0.00000 1.89358 A38 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A39 1.98376 0.00000 0.00000 0.00000 0.00000 1.98376 A40 2.13780 0.00000 0.00000 0.00000 0.00000 2.13780 A41 2.16148 -0.00000 -0.00000 -0.00000 -0.00000 2.16148 A42 1.92862 0.00000 -0.00000 0.00000 -0.00000 1.92862 A43 2.11514 0.00000 0.00000 0.00000 0.00000 2.11514 A44 2.23918 -0.00000 -0.00000 -0.00000 -0.00000 2.23918 A45 1.98987 0.00000 0.00000 0.00000 0.00000 1.98988 A46 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A47 2.21023 -0.00000 -0.00000 0.00000 -0.00000 2.21023 A48 2.11537 -0.00000 -0.00000 0.00000 0.00000 2.11537 A49 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A50 2.07588 0.00000 0.00000 -0.00000 0.00000 2.07588 A51 2.10804 -0.00000 -0.00000 -0.00000 -0.00000 2.10804 A52 2.09622 -0.00000 -0.00000 -0.00000 -0.00000 2.09622 A53 2.07874 0.00000 0.00000 0.00000 0.00000 2.07874 A54 2.09142 -0.00000 -0.00000 -0.00000 -0.00000 2.09142 A55 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A56 2.08960 -0.00000 -0.00000 -0.00000 -0.00000 2.08960 A57 2.09402 0.00000 -0.00000 -0.00000 -0.00000 2.09402 A58 2.09750 -0.00000 -0.00000 -0.00000 -0.00000 2.09750 A59 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A60 2.09290 -0.00000 -0.00000 0.00000 -0.00000 2.09290 A61 2.08973 -0.00000 -0.00000 0.00000 -0.00000 2.08973 A62 2.10055 0.00000 0.00000 -0.00000 0.00000 2.10055 A63 2.10640 -0.00000 -0.00000 -0.00000 -0.00000 2.10640 A64 2.08099 -0.00000 -0.00000 -0.00000 -0.00000 2.08099 A65 2.09578 0.00000 0.00000 0.00000 0.00000 2.09578 A66 2.10508 0.00000 -0.00000 0.00000 0.00000 2.10508 A67 2.13234 -0.00000 0.00000 -0.00000 -0.00000 2.13234 A68 2.04530 0.00000 -0.00000 0.00000 0.00000 2.04530 A69 2.09118 0.00000 0.00000 -0.00000 -0.00000 2.09118 A70 2.09001 0.00000 0.00000 -0.00000 -0.00000 2.09001 A71 2.10194 -0.00000 -0.00000 0.00000 0.00000 2.10194 A72 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 A73 2.07411 -0.00000 -0.00000 -0.00000 -0.00000 2.07411 A74 2.13734 -0.00000 0.00000 0.00000 0.00000 2.13734 A75 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 A76 2.09257 -0.00000 -0.00000 0.00000 -0.00000 2.09257 A77 2.12621 0.00000 0.00000 0.00000 0.00000 2.12621 A78 2.07805 0.00000 0.00000 -0.00000 -0.00000 2.07805 A79 2.12719 0.00000 0.00000 0.00000 0.00000 2.12719 A80 2.07795 -0.00000 -0.00000 0.00000 -0.00000 2.07795 A81 2.07980 -0.00000 0.00000 -0.00000 0.00000 2.07980 A82 2.05327 0.00000 -0.00000 0.00000 0.00000 2.05327 A83 2.15009 -0.00000 0.00000 -0.00000 -0.00000 2.15009 A84 3.13950 -0.00000 -0.00000 0.00000 -0.00000 3.13950 A85 3.14453 0.00000 0.00000 -0.00000 0.00000 3.14453 D1 -0.00088 -0.00000 -0.00000 0.00000 0.00000 -0.00088 D2 3.12333 -0.00000 0.00000 -0.00000 -0.00000 3.12333 D3 0.00786 0.00000 0.00000 -0.00000 0.00000 0.00786 D4 -3.11158 0.00000 0.00000 0.00000 0.00000 -3.11157 D5 1.15828 -0.00000 0.00000 -0.00000 -0.00000 1.15828 D6 -0.96100 -0.00000 0.00000 -0.00000 -0.00000 -0.96101 D7 -3.05787 0.00000 0.00000 -0.00000 -0.00000 -3.05787 D8 0.00897 0.00000 -0.00000 0.00000 0.00000 0.00897 D9 3.07335 0.00000 0.00000 0.00000 0.00001 3.07335 D10 -0.01112 -0.00000 0.00000 0.00000 0.00000 -0.01111 D11 3.13155 0.00000 -0.00000 -0.00000 -0.00000 3.13155 D12 -3.06600 -0.00000 -0.00000 0.00000 -0.00000 -3.06601 D13 0.07666 -0.00000 -0.00001 -0.00000 -0.00001 0.07666 D14 -1.59052 0.00000 0.00000 -0.00000 0.00000 -1.59052 D15 2.55319 0.00000 0.00000 0.00000 0.00000 2.55319 D16 0.50264 0.00000 0.00000 0.00000 0.00000 0.50264 D17 1.45623 0.00000 0.00001 -0.00000 0.00001 1.45624 D18 -0.68324 0.00000 0.00001 0.00000 0.00001 -0.68323 D19 -2.73379 0.00000 0.00001 0.00000 0.00001 -2.73378 D20 -0.00429 0.00000 0.00000 -0.00000 -0.00000 -0.00429 D21 3.13073 -0.00000 0.00000 -0.00000 0.00000 3.13073 D22 -0.00208 -0.00000 -0.00000 0.00000 0.00000 -0.00207 D23 -3.13699 -0.00000 -0.00000 0.00000 0.00000 -3.13699 D24 0.00781 0.00000 -0.00000 -0.00000 -0.00000 0.00781 D25 -3.13491 -0.00000 0.00000 -0.00000 0.00000 -3.13491 D26 -0.00636 0.00000 0.00000 -0.00000 -0.00000 -0.00636 D27 -3.13030 -0.00000 -0.00000 0.00000 0.00000 -3.13030 D28 0.01278 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0.00000 0.00000 0.00323 D101 -3.11103 -0.00000 -0.00000 -0.00000 -0.00000 -3.11103 D102 0.01924 -0.00000 -0.00000 -0.00000 -0.00000 0.01924 D103 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D104 3.12895 0.00000 -0.00000 0.00000 0.00000 3.12895 D105 -0.02424 -0.00000 -0.00000 -0.00000 -0.00000 -0.02425 D106 3.10847 0.00000 0.00000 0.00000 0.00000 3.10847 D107 -3.13342 -0.00000 -0.00000 -0.00000 -0.00000 -3.13342 D108 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D109 -3.14079 0.00000 -0.00000 0.00000 0.00000 -3.14079 D110 0.00246 0.00000 -0.00000 0.00000 0.00000 0.00246 D111 0.01220 0.00000 -0.00000 0.00000 0.00000 0.01220 D112 -3.12774 -0.00000 -0.00000 0.00000 -0.00000 -3.12774 D113 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D114 -0.00177 0.00000 0.00000 -0.00000 0.00000 -0.00177 D115 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D116 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D117 -0.00055 -0.00000 0.00000 -0.00000 0.00000 -0.00055 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D120 0.00162 0.00000 -0.00000 -0.00000 -0.00000 0.00162 D121 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D122 0.00165 -0.00000 -0.00000 0.00000 0.00000 0.00165 D123 -0.00727 0.00000 0.00000 0.00000 0.00000 -0.00727 D124 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 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=-5.703866D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003741 7.876446 6.631068 2 9 0 -2.037026 10.799007 2.860011 3 9 0 2.342029 9.517073 -0.057529 4 8 0 1.068422 8.394024 4.422432 5 7 0 1.132555 11.116129 5.112577 6 7 0 2.111677 10.809751 5.992497 7 7 0 2.806440 12.409964 4.556740 8 7 0 -0.505588 7.375483 6.475042 9 7 0 3.789928 4.382552 12.017757 10 6 0 3.088133 11.611665 5.619958 11 6 0 1.571737 12.064851 4.262991 12 6 0 -0.112508 10.386968 5.120472 13 6 0 -0.073895 9.166390 4.164607 14 6 0 -1.363317 8.305014 4.347133 15 6 0 -1.347251 7.085126 3.417960 16 6 0 -1.492534 7.846442 5.774483 17 6 0 -2.215677 7.206383 8.006594 18 6 0 -0.890192 7.013062 7.750643 19 6 0 3.003275 4.831769 11.298646 20 6 0 0.112410 6.461189 8.677383 21 6 0 -0.129320 6.399395 10.052998 22 6 0 0.812317 5.864621 10.914023 23 6 0 2.024268 5.386451 10.408560 24 6 0 2.280184 5.453505 9.037191 25 6 0 1.330347 5.986945 8.182876 26 6 0 0.038753 9.658135 2.727456 27 6 0 1.154977 9.346375 1.957290 28 6 0 1.257097 9.832154 0.665152 29 6 0 0.283152 10.631424 0.093079 30 6 0 -0.835671 10.950810 0.852043 31 6 0 -0.934596 10.461794 2.140560 32 1 0 4.037364 11.627532 6.135847 33 1 0 0.962422 12.462210 3.463893 34 1 0 0.964549 8.014195 5.312965 35 1 0 -2.224917 8.931483 4.106378 36 1 0 -2.763549 6.975294 8.907128 37 1 0 -1.054909 6.790310 10.460646 38 1 0 0.620387 5.822086 11.979914 39 1 0 3.222304 5.085563 8.647546 40 1 0 1.524161 6.036140 7.118565 41 1 0 1.941950 8.734658 2.376183 42 1 0 0.407181 10.991369 -0.920779 43 1 0 -1.632927 11.572217 0.462451 44 1 0 -0.928004 11.056625 4.845670 45 1 0 -0.261645 10.050338 6.145845 46 1 0 -0.449638 6.493858 3.603943 47 1 0 -2.225866 6.459177 3.588462 48 1 0 -1.344611 7.399058 2.372614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867932 0.000000 3 F 8.718156 5.415858 0.000000 4 O 4.661381 4.227162 4.790967 0.000000 5 N 5.469031 3.901392 5.545250 2.808962 0.000000 6 N 5.931235 5.198492 6.190872 3.064184 1.351594 7 N 7.655966 5.378962 5.465892 4.377958 2.187431 8 N 2.552661 5.209056 7.441090 2.779954 4.304911 9 N 9.347602 12.609068 13.201222 9.010410 10.004209 10 C 7.217003 5.877497 6.097365 3.983280 2.080211 11 C 6.639693 4.073559 5.074585 3.708600 1.347127 12 C 4.116291 2.997203 5.795961 2.419438 1.442886 13 C 4.041210 2.867279 4.877100 1.402822 2.481058 14 C 2.844471 2.980841 5.882153 2.434532 3.836359 15 C 3.700569 3.818378 5.621759 2.925347 5.026942 16 C 1.737350 4.184287 7.176855 2.947267 4.245005 17 C 1.721076 6.279027 9.546835 5.004200 5.905261 18 C 2.542827 6.290221 8.813902 4.101245 5.280724 19 C 8.193936 11.498831 12.302521 7.982208 9.014445 20 C 3.987575 7.568259 9.518840 4.770160 5.951219 21 C 4.706759 8.644939 10.865092 6.092323 6.946053 22 C 6.078935 9.865801 11.664278 6.971674 7.831837 23 C 6.763903 10.137576 11.256199 6.767043 7.853139 24 C 6.291259 9.239602 9.961443 5.604555 6.984623 25 C 4.976208 7.926413 9.021617 4.472536 5.981169 26 C 5.260168 2.372344 3.616783 2.351836 3.001824 27 C 6.426494 3.621316 2.344723 2.644123 3.617784 28 C 7.587600 4.074733 1.341128 4.027526 4.630733 29 C 7.819134 3.614861 2.345941 4.936182 5.113881 30 C 6.895605 2.344832 3.602874 4.786481 4.696104 31 C 5.579430 1.358923 4.057138 3.673512 3.678879 32 H 7.993313 6.950955 6.759150 4.712323 3.121944 33 H 6.840370 3.482471 4.793492 4.180929 2.135190 34 H 4.183742 4.773008 5.744415 0.973709 3.112937 35 H 2.844947 2.253082 6.207901 3.351840 4.130101 36 H 2.459719 7.191400 10.625095 6.067066 6.835551 37 H 4.432077 8.648922 11.384482 6.598520 7.218002 38 H 6.779739 10.724001 12.708934 7.995695 8.686168 39 H 7.114692 9.685016 9.807726 5.782448 7.295942 40 H 4.911850 7.314522 8.017614 3.610603 5.475731 41 H 6.580306 4.508644 2.587507 2.250826 3.716769 42 H 8.852543 4.506166 2.581160 5.977737 6.078085 43 H 7.320498 2.551362 4.504916 5.751490 5.429510 44 H 4.196411 2.288916 6.091363 3.354742 2.078626 45 H 3.532752 3.809092 6.748728 2.735435 2.036503 46 H 4.195054 4.648391 5.508141 2.566137 5.113189 47 H 3.445460 4.404591 6.596184 3.910431 5.940464 48 H 4.595111 3.503805 4.897233 3.318801 5.240264 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344781 6.324192 0.000000 9 N 8.968232 11.003335 7.624355 0.000000 10 C 1.317314 1.359067 5.620609 9.679072 0.000000 11 C 2.204088 1.315250 5.585573 11.138873 2.084753 12 C 2.426144 3.595909 3.325420 9.942564 3.463159 13 C 3.289155 4.355555 2.954965 9.974277 4.253920 14 C 4.588738 5.855034 2.475424 10.038930 5.689414 15 C 5.697829 6.848640 3.184094 10.375501 6.709023 16 C 4.671089 6.386690 1.298710 8.881521 5.931551 17 C 5.980539 8.012516 2.301880 7.754402 7.296091 18 C 5.149480 7.279605 1.380734 6.857942 6.443138 19 C 8.042788 10.145003 6.484578 1.156607 8.844303 20 C 5.487775 7.721750 2.463364 5.385441 6.688063 21 C 6.400076 8.657625 3.727746 4.825810 7.561190 22 C 7.096765 9.339866 4.870742 3.504415 8.138488 23 C 6.994386 9.175255 5.082221 2.591310 7.925642 24 C 6.163435 8.291183 4.244895 3.508567 7.088950 25 C 5.354222 7.522159 2.866250 4.830107 6.426184 26 C 4.035310 4.310329 4.421675 11.323108 4.634821 27 C 4.397685 4.343966 5.201151 11.523693 4.720569 28 C 5.483302 4.918335 6.549588 12.845039 5.573998 29 C 6.178870 5.427196 7.207823 13.912003 6.274965 30 C 5.927143 5.396191 6.671585 13.755412 6.210152 31 C 4.923238 4.860930 5.338268 12.523472 5.441578 32 H 2.097042 2.149640 6.231645 9.335300 1.080478 33 H 3.231910 2.144166 6.090719 12.101416 3.144947 34 H 3.097224 4.825683 1.979818 8.131780 4.188753 35 H 5.088358 6.133287 3.314785 10.929824 6.140261 36 H 6.853172 8.915508 3.342690 7.703661 8.157426 37 H 6.793197 9.019236 4.065614 5.629773 7.990151 38 H 7.934098 10.162798 5.829620 3.481333 8.947515 39 H 6.406957 8.399671 4.884740 3.489233 7.195436 40 H 4.939693 6.988048 2.515520 5.645364 5.981498 41 H 4.172833 4.360050 4.963713 10.738520 4.484750 42 H 7.122617 6.145899 8.282871 14.917278 7.096021 43 H 6.721966 6.096967 7.418539 14.650043 6.992128 44 H 3.258193 3.982597 4.047728 10.873867 4.127584 45 H 2.496574 4.184045 2.706055 9.111444 3.733003 46 H 5.558098 6.819837 3.003931 9.655247 6.540038 47 H 6.597057 7.853249 3.483004 10.561968 7.675526 48 H 6.056592 6.863731 4.187414 11.335413 6.923910 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334495 1.550799 0.000000 14 C 4.770534 2.548943 1.561376 0.000000 15 C 5.833715 3.914754 2.551584 1.533541 0.000000 16 C 5.428567 2.964200 2.519227 1.504764 2.480708 17 C 7.208591 4.782170 4.815571 3.914736 4.671663 18 C 6.614029 4.348084 4.261785 3.671085 4.357320 19 C 10.191527 8.873454 8.896765 8.913702 9.279543 20 C 7.281313 5.302259 5.264786 4.932395 5.493764 21 C 8.277389 6.342778 6.506341 6.140930 6.780657 22 C 9.124462 7.407575 7.565822 7.335731 7.895843 23 C 9.087014 7.585173 7.594548 7.532239 7.944880 24 C 8.185645 6.738304 6.562719 6.588084 6.884492 25 C 7.236346 5.551609 5.312932 5.228976 5.574940 26 C 3.240400 2.506113 1.523124 2.533790 3.003028 27 C 3.588879 3.563014 2.532740 3.624581 3.675316 28 C 4.245983 4.693986 3.802757 4.770294 4.680463 29 C 4.593836 5.048859 4.341791 5.120549 5.127306 30 C 4.321026 4.365818 3.838950 4.415236 4.667886 31 C 3.654615 3.092135 2.552576 3.115200 3.633720 32 H 3.127004 4.448756 5.181260 6.588322 7.550791 33 H 1.080609 2.864673 3.525249 4.844734 5.852327 34 H 4.228349 2.612884 1.929934 2.537000 3.130277 35 H 4.925150 2.758459 2.164595 1.092145 2.157140 36 H 8.140412 5.745111 5.875938 4.952005 5.670002 37 H 8.551665 6.507037 6.800606 6.305908 7.054914 38 H 9.971363 8.272076 8.529092 8.267971 8.875467 39 H 8.405899 7.187915 6.900349 7.063025 7.226870 40 H 6.670976 5.059721 4.591091 4.600668 4.799985 41 H 3.845423 3.805528 2.729191 3.872212 3.824278 42 H 5.420334 6.093611 5.424310 6.172687 6.096017 43 H 4.995664 5.041195 4.682365 5.083116 5.380579 44 H 2.757670 1.090408 2.183194 2.830089 4.241101 45 H 3.311297 1.089473 2.177594 2.737736 4.172814 46 H 5.962907 4.191637 2.756439 2.160423 1.090824 47 H 6.804436 4.716024 3.505984 2.174094 1.092175 48 H 5.817924 4.242218 2.819473 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734140 6.611646 5.701355 0.000000 20 C 3.594662 2.534810 1.472624 4.228845 0.000000 21 C 4.717836 3.031812 2.501270 3.717828 1.398058 22 C 5.971166 4.407065 3.771529 2.452553 2.418330 23 C 6.316178 5.201800 4.266668 1.434706 2.794142 24 C 5.532162 4.934317 3.760148 2.454301 2.417465 25 C 4.150511 3.753984 2.484056 3.720369 1.397432 26 C 3.861534 6.242022 5.752543 10.273631 6.754814 27 C 4.881606 7.248100 6.571910 10.538444 7.387212 28 C 6.132600 8.535315 7.922266 11.879570 8.767529 29 C 6.571722 8.977682 8.550295 12.907354 9.545171 30 C 5.856534 8.192238 7.943520 12.700854 9.071467 31 C 4.511847 6.830024 6.585496 11.448780 7.735058 32 H 6.708726 7.883323 6.941304 8.596873 6.968197 33 H 5.715851 7.639382 7.176462 11.125289 7.994701 34 H 2.505673 4.245237 3.222515 7.079027 3.802273 35 H 2.120442 4.264708 4.329260 9.791341 5.697327 36 H 3.491108 1.079132 2.201897 6.600782 2.930567 37 H 4.823593 2.746429 2.724127 4.583338 2.156613 38 H 6.860745 5.074131 4.646182 2.668896 3.401941 39 H 6.173057 5.871996 4.629504 2.672212 3.400688 40 H 3.766191 4.018016 2.680111 4.594711 2.145605 41 H 4.912540 7.164009 6.314249 9.796392 6.944134 42 H 7.637148 10.045073 9.628274 13.928199 10.617634 43 H 6.489900 8.735800 8.628748 13.577597 9.831273 44 H 3.389199 5.145280 4.979026 9.790030 6.073098 45 H 2.551501 3.920295 3.492205 8.027735 4.408015 46 H 2.761948 4.796866 4.202235 8.596139 5.104582 47 H 2.690905 4.480883 4.406196 9.457236 5.600416 48 H 3.434349 5.704176 5.410978 10.255201 6.538549 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396653 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019426 9.055884 9.010488 7.906686 6.701302 27 C 8.710602 9.615773 9.373399 8.157544 7.076330 28 C 10.091463 10.999023 10.737170 9.503174 8.444357 29 C 10.829597 11.836184 11.702579 10.525974 9.386832 30 C 10.289406 11.394237 11.422274 10.340482 9.114423 31 C 8.930746 10.057801 10.142672 9.109407 7.852632 32 H 7.748467 8.151260 7.826859 7.044438 6.582894 33 H 9.020306 9.952645 9.971071 9.050972 8.020799 34 H 5.125626 6.001308 5.830362 4.707217 3.532696 35 H 6.794503 8.060674 8.386913 7.530285 6.158574 36 H 2.929819 4.248299 5.263260 5.269915 4.273331 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146707 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398807 2.151045 1.083879 2.146604 40 H 3.387749 3.865442 3.390614 2.142933 1.082932 41 H 8.287164 9.077880 8.702663 7.432994 6.453036 42 H 11.907890 12.903884 12.742998 11.547176 10.429431 43 H 10.999887 12.156942 12.270446 11.237315 9.979039 44 H 7.031639 8.173771 8.474227 7.697810 6.476013 45 H 5.349088 6.434994 6.719224 5.995970 4.816129 46 H 6.457695 7.444846 7.324573 6.168829 4.938819 47 H 6.796271 7.952855 8.107288 7.141745 5.829090 48 H 7.839933 8.942176 8.942950 7.832044 6.550466 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611110 5.565265 6.393886 7.183411 7.219627 33 H 3.042752 3.466318 3.851880 3.895584 3.512723 34 H 3.200702 3.615455 4.999272 5.878894 5.635985 35 H 2.748391 4.026711 4.977717 5.028596 4.074112 36 H 7.296497 8.323287 9.605071 10.016842 9.187265 37 H 8.320020 9.150089 10.514270 11.136921 10.472969 38 H 10.033022 10.637640 12.021226 12.827326 12.339101 39 H 8.129629 8.196821 9.492669 10.610093 10.565895 40 H 5.882782 6.142696 7.491835 8.486118 8.306148 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716105 3.950507 4.873471 4.922887 3.996096 45 H 3.453902 4.477317 5.691412 6.104951 5.400434 46 H 3.319549 3.663756 4.763786 5.475637 5.252276 47 H 4.012874 4.735687 5.661602 5.993372 5.440165 48 H 2.672646 3.195697 3.950223 4.277158 3.896935 31 32 33 34 35 31 C 0.000000 32 H 6.483954 0.000000 33 H 3.058030 4.158281 0.000000 34 H 4.434146 4.814098 4.817043 0.000000 35 H 2.805570 7.113620 4.799786 3.531284 0.000000 36 H 7.828613 8.693431 8.580088 5.281670 5.211909 37 H 9.094949 8.248263 9.230093 5.663455 6.806633 38 H 10.988983 8.918075 10.804205 7.026521 8.930659 39 H 9.408748 7.054808 9.294742 4.979334 8.067560 40 H 7.100172 6.208510 7.413943 2.736066 5.613543 41 H 3.363486 5.185996 4.004651 3.177903 4.516093 42 H 3.384171 7.961088 4.658006 6.930641 6.036836 43 H 2.129966 8.021390 4.066519 6.552396 4.538958 44 H 2.769745 5.161916 2.731059 3.613379 2.597069 45 H 4.082213 4.579205 3.808980 2.518555 3.043961 46 H 4.256900 7.273125 6.134717 2.689257 3.057135 47 H 4.448004 8.510530 6.798315 3.945978 2.525972 48 H 3.098761 7.810735 5.669991 3.788968 2.475724 36 37 38 39 40 36 H 0.000000 37 H 2.316698 0.000000 38 H 4.714120 2.460132 0.000000 39 H 6.282428 4.948540 4.291516 0.000000 40 H 4.739770 4.288342 4.949276 2.474888 0.000000 41 H 8.239558 8.838563 10.122314 7.367848 5.472361 42 H 11.080169 12.219797 13.899454 11.591216 9.509627 43 H 9.681042 11.097957 13.068794 11.517192 9.215162 44 H 6.043337 7.053049 8.983059 8.205662 6.031951 45 H 4.831160 5.465763 7.258957 6.560899 4.499897 46 H 5.806008 6.889747 8.470721 6.395653 4.056840 47 H 5.370632 6.979091 8.883890 7.560668 5.167523 48 H 6.700212 8.116081 9.932184 8.098379 5.710644 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441456 5.919368 4.469381 0.000000 45 H 4.560394 7.160310 6.041316 1.774007 0.000000 46 H 3.499754 6.436991 6.087600 4.752848 4.375518 47 H 4.900829 6.914257 6.022184 4.939792 4.826469 48 H 3.547580 5.178794 4.598598 4.434791 4.737022 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338053 0.0735403 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1359850546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0948784733 Hartrees. 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-44707.chk" B after Tr= 0.000004 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 3 cycles NFock= 3 Conv=0.30D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000230 -0.000000356 -0.000000259 2 9 0.000000040 -0.000000116 -0.000000165 3 9 0.000000367 0.000000348 0.000000202 4 8 0.000000052 0.000000320 0.000000039 5 7 -0.000000234 0.000000105 0.000000215 6 7 -0.000000377 0.000000147 0.000000365 7 7 -0.000000569 0.000000393 0.000000480 8 7 0.000000064 0.000000063 -0.000000064 9 7 -0.000000157 0.000000096 0.000000176 10 6 -0.000000112 0.000000107 -0.000000012 11 6 0.000000031 0.000000145 -0.000000031 12 6 -0.000000105 -0.000000127 -0.000000042 13 6 0.000000078 -0.000000050 -0.000000057 14 6 0.000000125 -0.000000007 -0.000000010 15 6 0.000000264 -0.000000047 -0.000000182 16 6 -0.000000167 -0.000000162 -0.000000334 17 6 -0.000000056 -0.000000319 -0.000000323 18 6 -0.000000208 -0.000000283 0.000000046 19 6 -0.000000038 0.000000019 0.000000178 20 6 -0.000000093 -0.000000071 -0.000000020 21 6 -0.000000190 -0.000000037 -0.000000175 22 6 -0.000000395 -0.000000088 -0.000000017 23 6 -0.000000054 -0.000000037 0.000000079 24 6 0.000000040 0.000000110 -0.000000042 25 6 -0.000000090 -0.000000095 -0.000000038 26 6 0.000000073 0.000000016 0.000000159 27 6 0.000000283 0.000000146 0.000000035 28 6 0.000000287 0.000000221 0.000000037 29 6 0.000000180 0.000000160 0.000000090 30 6 0.000000159 0.000000015 -0.000000022 31 6 0.000000025 0.000000031 -0.000000194 32 1 -0.000000295 0.000000284 0.000000393 33 1 -0.000000110 0.000000091 0.000000271 34 1 0.000000012 0.000000028 0.000000062 35 1 0.000000129 -0.000000264 -0.000000154 36 1 -0.000000132 -0.000000337 -0.000000292 37 1 -0.000000260 -0.000000304 -0.000000160 38 1 -0.000000319 -0.000000216 -0.000000007 39 1 0.000000125 0.000000179 0.000000131 40 1 0.000000121 0.000000122 0.000000006 41 1 0.000000258 0.000000218 0.000000143 42 1 0.000000306 0.000000187 0.000000099 43 1 0.000000171 -0.000000056 -0.000000050 44 1 -0.000000215 -0.000000200 0.000000078 45 1 -0.000000159 -0.000000077 0.000000017 46 1 0.000000302 -0.000000036 -0.000000124 47 1 0.000000299 -0.000000209 -0.000000283 48 1 0.000000314 -0.000000061 -0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000569 RMS 0.000000194 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 0.000000074 Search for a local minimum. Step number 30 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 22 23 24 25 26 27 28 29 30 DE= -2.05D-11 DEPred=-5.70D-12 R= 3.59D+00 Trust test= 3.59D+00 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 -1 ITU= 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00000 0.00267 0.00279 0.00382 0.00703 Eigenvalues --- 0.00798 0.00985 0.01117 0.01559 0.01627 Eigenvalues --- 0.01821 0.01931 0.02007 0.02080 0.02137 Eigenvalues --- 0.02164 0.02178 0.02185 0.02196 0.02215 Eigenvalues --- 0.02225 0.02232 0.02237 0.02255 0.02262 Eigenvalues --- 0.02280 0.02283 0.02307 0.02310 0.02441 Eigenvalues --- 0.02515 0.02594 0.02826 0.03502 0.04432 Eigenvalues --- 0.04522 0.04917 0.05165 0.05483 0.05556 Eigenvalues --- 0.05625 0.05735 0.06297 0.06540 0.07363 Eigenvalues --- 0.07729 0.07944 0.08437 0.09680 0.11379 Eigenvalues --- 0.14401 0.15581 0.15713 0.15934 0.15984 Eigenvalues --- 0.15992 0.16002 0.16004 0.16007 0.16013 Eigenvalues --- 0.16017 0.16086 0.16250 0.17450 0.18252 Eigenvalues --- 0.18787 0.19406 0.21114 0.22006 0.22353 Eigenvalues --- 0.22532 0.22935 0.23275 0.23614 0.23753 Eigenvalues --- 0.23815 0.24321 0.24591 0.24883 0.25015 Eigenvalues --- 0.25043 0.25361 0.25548 0.25845 0.25975 Eigenvalues --- 0.26333 0.28348 0.28906 0.30305 0.31555 Eigenvalues --- 0.32310 0.32876 0.34336 0.34566 0.34710 Eigenvalues --- 0.34810 0.35018 0.35065 0.35432 0.35479 Eigenvalues --- 0.35529 0.35552 0.35595 0.35626 0.35689 Eigenvalues --- 0.35924 0.36026 0.36082 0.36109 0.38111 Eigenvalues --- 0.39466 0.40309 0.40803 0.42128 0.42771 Eigenvalues --- 0.43553 0.45628 0.45871 0.46201 0.46463 Eigenvalues --- 0.46939 0.47135 0.47276 0.47585 0.48164 Eigenvalues --- 0.48350 0.48726 0.49438 0.50447 0.52859 Eigenvalues --- 0.53291 0.53710 0.54589 0.56897 0.57579 Eigenvalues --- 0.62919 0.64746 1.30067 Eigenvalue 1 is 4.85D-08 Eigenvector: D17 D67 D68 D18 D19 1 -0.27020 -0.26165 -0.25476 -0.23291 -0.21925 D14 D63 D64 D31 D37 1 -0.20300 -0.20269 -0.19580 -0.19279 -0.18818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-6.80284107D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00050533 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 -0.00000 0.00000 0.00006 0.00006 3.28318 R2 3.25236 -0.00000 0.00000 0.00005 0.00005 3.25241 R3 2.56799 -0.00000 0.00000 0.00000 0.00000 2.56800 R4 2.53436 0.00000 0.00000 0.00000 0.00000 2.53436 R5 2.65095 -0.00000 0.00000 0.00003 0.00003 2.65098 R6 1.84004 0.00000 0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 -0.00000 0.00000 0.00005 0.00005 2.55419 R8 2.54570 0.00000 0.00000 -0.00004 -0.00004 2.54566 R9 2.72666 0.00000 0.00000 0.00002 0.00002 2.72668 R10 2.48936 0.00000 0.00000 -0.00002 -0.00002 2.48935 R11 2.56827 -0.00000 0.00000 0.00003 0.00003 2.56830 R12 2.48546 -0.00000 0.00000 0.00001 0.00001 2.48547 R13 2.45421 0.00000 0.00000 -0.00002 -0.00002 2.45419 R14 2.60921 0.00000 0.00000 0.00003 0.00003 2.60924 R15 2.18567 0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 0.00000 0.00001 0.00001 2.04207 R18 2.93059 -0.00000 0.00000 0.00004 0.00004 2.93063 R19 2.06057 -0.00000 0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95057 -0.00000 0.00000 0.00004 0.00004 2.95061 R22 2.87829 0.00000 0.00000 0.00003 0.00003 2.87831 R23 2.89797 0.00000 0.00000 0.00003 0.00003 2.89801 R24 2.84359 -0.00000 0.00000 0.00000 0.00000 2.84360 R25 2.06386 -0.00000 0.00000 0.00002 0.00002 2.06387 R26 2.06136 -0.00000 0.00000 0.00001 0.00001 2.06137 R27 2.06391 0.00000 0.00000 -0.00003 -0.00003 2.06388 R28 2.06258 0.00000 0.00000 -0.00001 -0.00001 2.06257 R29 2.57710 -0.00000 0.00000 0.00001 0.00001 2.57711 R30 2.03926 -0.00000 0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 -0.00000 0.00000 0.00001 0.00001 2.78287 R32 2.71120 0.00000 0.00000 0.00003 0.00003 2.71123 R33 2.64195 -0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 0.00000 0.00000 0.00002 0.00002 2.64078 R35 2.61441 0.00000 0.00000 0.00001 0.00001 2.61442 R36 2.04903 -0.00000 0.00000 -0.00001 -0.00001 2.04902 R37 2.64086 0.00000 0.00000 -0.00002 -0.00002 2.64084 R38 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 0.00000 0.00000 0.00001 0.00001 2.63931 R40 2.61616 0.00000 0.00000 0.00001 0.00001 2.61618 R41 2.04824 0.00000 0.00000 -0.00000 -0.00000 2.04823 R42 2.04644 0.00000 0.00000 -0.00001 -0.00001 2.04644 R43 2.62958 0.00000 0.00000 -0.00001 -0.00001 2.62956 R44 2.63054 0.00000 0.00000 -0.00002 -0.00002 2.63052 R45 2.61577 0.00000 0.00000 0.00002 0.00002 2.61579 R46 2.04317 0.00000 0.00000 0.00001 0.00001 2.04319 R47 2.61484 -0.00000 0.00000 0.00001 0.00001 2.61485 R48 2.62515 -0.00000 0.00000 0.00002 0.00002 2.62517 R49 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04655 R50 2.61111 -0.00000 0.00000 0.00002 0.00002 2.61113 R51 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 0.00000 0.00000 -0.00002 -0.00002 1.55981 A2 1.87129 -0.00000 0.00000 -0.00009 -0.00009 1.87121 A3 1.91139 -0.00000 0.00000 0.00002 0.00002 1.91141 A4 2.10248 -0.00000 0.00000 0.00005 0.00005 2.10253 A5 2.26616 0.00000 0.00000 -0.00006 -0.00006 2.26610 A6 1.78736 -0.00000 0.00000 -0.00003 -0.00003 1.78733 A7 1.78766 0.00000 0.00000 -0.00002 -0.00002 1.78765 A8 1.96260 -0.00000 0.00000 0.00000 0.00000 1.96261 A9 2.00995 0.00000 0.00000 0.00002 0.00002 2.00997 A10 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 0.00000 0.00000 -0.00002 -0.00002 2.14955 A12 1.92835 0.00000 0.00000 0.00001 0.00001 1.92836 A13 2.14303 -0.00000 0.00000 -0.00005 -0.00005 2.14297 A14 2.21180 -0.00000 0.00000 0.00005 0.00005 2.21185 A15 1.95291 -0.00000 0.00000 0.00005 0.00005 1.95296 A16 1.91093 0.00000 0.00000 -0.00012 -0.00012 1.91081 A17 1.85398 0.00000 0.00000 0.00005 0.00005 1.85403 A18 1.92479 0.00000 0.00000 0.00010 0.00010 1.92489 A19 1.91806 0.00000 0.00000 -0.00014 -0.00014 1.91792 A20 1.90135 -0.00000 0.00000 0.00005 0.00005 1.90141 A21 1.91807 -0.00000 0.00000 -0.00001 -0.00001 1.91806 A22 1.92542 0.00000 0.00000 0.00008 0.00008 1.92550 A23 1.86601 -0.00000 0.00000 0.00006 0.00006 1.86607 A24 1.91940 0.00000 0.00000 -0.00005 -0.00005 1.91936 A25 1.90637 0.00000 0.00000 -0.00001 -0.00001 1.90636 A26 1.92782 -0.00000 0.00000 -0.00007 -0.00007 1.92776 A27 1.93838 -0.00000 0.00000 -0.00007 -0.00007 1.93831 A28 1.92829 0.00000 0.00000 0.00003 0.00003 1.92831 A29 1.88523 0.00000 0.00000 -0.00013 -0.00013 1.88510 A30 1.91050 0.00000 0.00000 0.00003 0.00003 1.91054 A31 1.90815 -0.00000 0.00000 0.00010 0.00010 1.90825 A32 1.89248 -0.00000 0.00000 0.00004 0.00004 1.89252 A33 1.91399 0.00000 0.00000 -0.00007 -0.00007 1.91391 A34 1.93145 0.00000 0.00000 -0.00001 -0.00001 1.93144 A35 1.93000 0.00000 0.00000 0.00002 0.00002 1.93002 A36 1.90149 -0.00000 0.00000 0.00002 0.00002 1.90152 A37 1.89358 -0.00000 0.00000 0.00000 0.00000 1.89358 A38 1.89263 -0.00000 0.00000 0.00004 0.00004 1.89267 A39 1.98376 -0.00000 0.00000 0.00001 0.00001 1.98377 A40 2.13780 -0.00000 0.00000 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0.00010 0.00010 3.13460 D122 0.00165 -0.00000 0.00000 0.00006 0.00006 0.00171 D123 -0.00727 -0.00000 0.00000 0.00003 0.00003 -0.00724 D124 -3.14012 0.00000 0.00000 -0.00002 -0.00002 -3.14013 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002095 0.000006 NO RMS Displacement 0.000505 0.000004 NO Predicted change in Energy=-4.077869D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.004015 7.876029 6.630892 2 9 0 -2.036578 10.799327 2.860575 3 9 0 2.341596 9.516478 -0.057913 4 8 0 1.068516 8.393590 4.422414 5 7 0 1.132870 11.115951 5.112508 6 7 0 2.112471 10.809316 5.991846 7 7 0 2.806179 12.410493 4.556619 8 7 0 -0.505729 7.375516 6.475028 9 7 0 3.789913 4.383142 12.018018 10 6 0 3.088544 11.611674 5.619289 11 6 0 1.571457 12.065164 4.263194 12 6 0 -0.112132 10.386668 5.120638 13 6 0 -0.073710 9.166144 4.164661 14 6 0 -1.363338 8.305024 4.347122 15 6 0 -1.347445 7.085230 3.417792 16 6 0 -1.492694 7.846353 5.774429 17 6 0 -2.215929 7.205936 8.006423 18 6 0 -0.890373 7.012919 7.750585 19 6 0 3.003270 4.832277 11.298845 20 6 0 0.112269 6.461169 8.677366 21 6 0 -0.129676 6.399004 10.052928 22 6 0 0.811998 5.864390 10.914022 23 6 0 2.024203 5.386769 10.408678 24 6 0 2.280349 5.454188 9.037364 25 6 0 1.330471 5.987458 8.182978 26 6 0 0.038906 9.658016 2.727536 27 6 0 1.154905 9.346009 1.957156 28 6 0 1.256919 9.831853 0.665024 29 6 0 0.283123 10.631502 0.093214 30 6 0 -0.835478 10.951134 0.852419 31 6 0 -0.934330 10.461984 2.140903 32 1 0 4.037998 11.627525 6.134769 33 1 0 0.961620 12.462797 3.464621 34 1 0 0.964594 8.013866 5.312985 35 1 0 -2.224721 8.931819 4.106391 36 1 0 -2.763772 6.974611 8.906911 37 1 0 -1.055466 6.789549 10.460462 38 1 0 0.619925 5.821575 11.979875 39 1 0 3.222679 5.086672 8.647827 40 1 0 1.524446 6.036903 7.118711 41 1 0 1.941783 8.734021 2.375849 42 1 0 0.407080 10.991468 -0.920648 43 1 0 -1.632655 11.572775 0.463033 44 1 0 -0.927679 11.056391 4.846157 45 1 0 -0.260984 10.049814 6.145981 46 1 0 -0.449979 6.493766 3.603887 47 1 0 -2.226217 6.459485 3.588117 48 1 0 -1.344545 7.399266 2.372484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867946 0.000000 3 F 8.718185 5.415873 0.000000 4 O 4.661626 4.227117 4.791131 0.000000 5 N 5.469589 3.900879 5.545502 2.809204 0.000000 6 N 5.932199 5.198035 6.190599 3.064098 1.351620 7 N 7.656522 5.378171 5.466724 4.378698 2.187422 8 N 2.552693 5.208671 7.441122 2.779918 4.304918 9 N 9.347665 12.608497 13.201397 9.010155 10.003832 10 C 7.217871 5.876843 6.097410 3.983603 2.080199 11 C 6.640014 4.072788 5.075518 3.709280 1.347107 12 C 4.116693 2.996943 5.796154 2.419464 1.442897 13 C 4.041458 2.867190 4.877147 1.402838 2.481129 14 C 2.844551 2.980708 5.882047 2.434630 3.836428 15 C 3.700487 3.818365 5.621433 2.925394 5.027001 16 C 1.737383 4.184067 7.176860 2.947408 4.245233 17 C 1.721101 6.278884 9.546892 5.004320 5.905711 18 C 2.542863 6.289903 8.813971 4.101247 5.280894 19 C 8.194002 11.498268 12.302662 7.981950 9.014084 20 C 3.987620 7.567841 9.518924 4.770039 5.951204 21 C 4.706778 8.644598 10.865309 6.092350 6.946320 22 C 6.078968 9.865395 11.664510 6.971631 7.831949 23 C 6.763953 10.137041 11.256321 6.766807 7.852860 24 C 6.291337 9.238998 9.961426 5.604140 6.984036 25 C 4.976287 7.925849 9.021565 4.472129 5.980658 26 C 5.260327 2.372325 3.616786 2.351910 3.001737 27 C 6.426606 3.621307 2.344739 2.644250 3.617932 28 C 7.587647 4.074748 1.341128 4.027664 4.630811 29 C 7.819152 3.614895 2.345939 4.936300 5.113715 30 C 6.895621 2.344862 3.602879 4.786553 4.695734 31 C 5.579495 1.358926 4.057150 3.673545 3.678509 32 H 7.994361 6.950305 6.758966 4.712571 3.121938 33 H 6.840320 3.481552 4.795142 4.181775 2.135147 34 H 4.183986 4.772855 5.744608 0.973707 3.113108 35 H 2.845189 2.252785 6.207616 3.351860 4.129905 36 H 2.459782 7.191345 10.625156 6.067178 6.836081 37 H 4.432029 8.648652 11.384743 6.598656 7.218530 38 H 6.779774 10.723649 12.709241 7.995731 8.686441 39 H 7.114791 9.684343 9.807619 5.781889 7.295066 40 H 4.911956 7.313912 8.017426 3.609968 5.474936 41 H 6.580460 4.508637 2.587526 2.250981 3.717155 42 H 8.852531 4.506221 2.581135 5.977857 6.077931 43 H 7.320454 2.551388 4.504932 5.751542 5.429036 44 H 4.196564 2.288728 6.091749 3.354827 2.078546 45 H 3.533369 3.808989 6.748791 2.735202 2.036552 46 H 4.194820 4.648405 5.508035 2.566153 5.113311 47 H 3.445293 4.404487 6.595730 3.910508 5.940531 48 H 4.595127 3.503934 4.896636 3.318698 5.240140 6 7 8 9 10 6 N 0.000000 7 N 2.259397 0.000000 8 N 4.345045 6.324557 0.000000 9 N 8.967958 11.003570 7.624406 0.000000 10 C 1.317306 1.359084 5.621042 9.679221 0.000000 11 C 2.204107 1.315253 5.585670 11.138775 2.084754 12 C 2.426210 3.595904 3.325105 9.941938 3.463181 13 C 3.289074 4.355823 2.954790 9.973961 4.253988 14 C 4.588882 5.855223 2.475371 10.038914 5.689604 15 C 5.697858 6.848937 3.184249 10.375818 6.709193 16 C 4.671578 6.387077 1.298702 8.881563 5.932070 17 C 5.981464 8.013123 2.301893 7.754431 7.297011 18 C 5.150036 7.280091 1.380752 6.857972 6.443815 19 C 8.042559 10.145236 6.484624 1.156607 8.844481 20 C 5.488097 7.722186 2.463381 5.385463 6.688628 21 C 6.400818 8.658329 3.727782 4.825811 7.562144 22 C 7.097278 9.340492 4.870788 3.504408 8.139296 23 C 6.994299 9.175553 5.082251 2.591326 7.925939 24 C 6.162853 8.291185 4.244914 3.508593 7.088797 25 C 5.353774 7.522205 2.866257 4.830136 6.426128 26 C 4.034957 4.310392 4.421553 11.322871 4.634577 27 C 4.397376 4.344534 5.201126 11.523638 4.720531 28 C 5.482922 4.918750 6.549555 12.845037 5.573809 29 C 6.178348 5.427026 7.207723 13.911884 6.274442 30 C 5.926569 5.395599 6.671395 13.755121 6.209453 31 C 4.922742 4.860430 5.338035 12.523106 5.440999 32 H 2.097034 2.149645 6.232240 9.335698 1.080479 33 H 3.231922 2.144200 6.090656 12.101267 3.144965 34 H 3.097259 4.826370 1.979820 8.131547 4.189177 35 H 5.088336 6.133011 3.314733 10.929781 6.140135 36 H 6.854219 8.916177 3.342684 7.703602 8.158457 37 H 6.794327 9.020125 4.065618 5.629784 7.991411 38 H 7.934844 10.163575 5.829680 3.481288 8.948540 39 H 6.405892 8.399393 4.884760 3.489254 7.194837 40 H 4.938778 6.987833 2.515517 5.645393 5.981032 41 H 4.172699 4.361122 4.963780 10.738582 4.485070 42 H 7.122086 6.145711 8.282774 14.917191 7.095469 43 H 6.721354 6.096103 7.418290 14.649667 6.991295 44 H 3.258245 3.982352 4.047234 10.873063 4.127484 45 H 2.496776 4.184061 2.705557 9.110530 3.733115 46 H 5.558099 6.820405 3.004005 9.655517 6.540334 47 H 6.597208 7.853503 3.483310 10.562587 7.675767 48 H 6.056334 6.863771 4.187487 11.335607 6.923756 11 12 13 14 15 11 C 0.000000 12 C 2.527258 0.000000 13 C 3.334757 1.550821 0.000000 14 C 4.770609 2.548937 1.561396 0.000000 15 C 5.833904 3.914738 2.551551 1.533559 0.000000 16 C 5.428741 2.964219 2.519270 1.504766 2.480755 17 C 7.208894 4.782340 4.815668 3.914766 4.671656 18 C 6.614204 4.347927 4.261710 3.671076 4.357435 19 C 10.191424 8.872837 8.896448 8.913680 9.279844 20 C 7.281408 5.301906 5.264598 4.932366 5.493936 21 C 8.277696 6.342654 6.506296 6.140934 6.780774 22 C 9.124686 7.407315 7.565708 7.335732 7.896019 23 C 9.086964 7.584608 7.594252 7.532205 7.945141 24 C 8.185367 6.737511 6.562274 6.588026 6.884822 25 C 7.236110 5.550863 5.312499 5.228911 5.575243 26 C 3.240574 2.506129 1.523137 2.533758 3.002940 27 C 3.589586 3.563140 2.532769 3.624518 3.675096 28 C 4.246579 4.694104 3.802788 4.770199 4.680212 29 C 4.593901 5.048877 4.341806 5.120455 5.127145 30 C 4.320623 4.365724 3.838936 4.415143 4.667812 31 C 3.654213 3.092006 2.552540 3.115112 3.633673 32 H 3.127003 4.448795 5.181300 6.588560 7.550987 33 H 1.080616 2.864551 3.525605 4.844720 5.852538 34 H 4.228872 2.612762 1.929888 2.537111 3.130438 35 H 4.924774 2.758316 2.164521 1.092156 2.157237 36 H 8.140765 5.745362 5.876069 4.952059 5.669977 37 H 8.552132 6.507139 6.800673 6.305900 7.054918 38 H 9.971709 8.271947 8.529059 8.267997 8.875620 39 H 8.405408 7.186931 6.899786 7.062960 7.227276 40 H 6.670542 5.058769 4.590498 4.600585 4.800370 41 H 3.846522 3.805742 2.729247 3.872179 3.824026 42 H 5.420407 6.093644 5.424328 6.172581 6.095828 43 H 4.994998 5.041044 4.682331 5.082998 5.380521 44 H 2.757381 1.090406 2.183286 2.829992 4.241055 45 H 3.311248 1.089475 2.177516 2.737767 4.172789 46 H 5.963335 4.191582 2.756383 2.160389 1.090828 47 H 6.804535 4.716009 3.505951 2.174089 1.092158 48 H 5.817943 4.242141 2.819358 2.172544 1.091465 16 17 18 19 20 16 C 0.000000 17 C 2.432077 0.000000 18 C 2.227688 1.363747 0.000000 19 C 7.734178 6.611682 5.701386 0.000000 20 C 3.594674 2.534827 1.472631 4.228868 0.000000 21 C 4.717859 3.031794 2.501267 3.717834 1.398060 22 C 5.971198 4.407065 3.771541 2.452553 2.418346 23 C 6.316200 5.201819 4.266682 1.434723 2.794149 24 C 5.532183 4.934367 3.760175 2.454320 2.417474 25 C 4.150525 3.754040 2.484086 3.720393 1.397440 26 C 3.861539 6.242085 5.752489 10.273390 6.754679 27 C 4.881631 7.248176 6.571932 10.538376 7.387192 28 C 6.132586 8.535353 7.922275 11.879548 8.767517 29 C 6.571666 8.977674 8.550238 12.907222 9.545079 30 C 5.856432 8.192187 7.943378 12.700560 9.071263 31 C 4.511742 6.829983 6.585326 11.448414 7.734807 32 H 6.709372 7.884488 6.942212 8.597310 6.969030 33 H 5.715806 7.639331 7.176388 11.125117 7.994601 34 H 2.505845 4.245361 3.222530 7.078787 3.802156 35 H 2.120484 4.264856 4.329297 9.791298 5.697319 36 H 3.491133 1.079130 2.201858 6.600736 2.930517 37 H 4.823578 2.746336 2.724074 4.583355 2.156587 38 H 6.860790 5.074135 4.646202 2.668866 3.401964 39 H 6.173086 5.872064 4.629542 2.672218 3.400700 40 H 3.766211 4.018094 2.680154 4.594731 2.145612 41 H 4.912630 7.164145 6.314356 9.796439 6.944213 42 H 7.637078 10.045050 9.628215 13.928095 10.617551 43 H 6.489741 8.735686 8.628539 13.577221 9.830999 44 H 3.388993 5.145179 4.978631 9.789236 6.072538 45 H 2.551549 3.920548 3.491936 8.026833 4.407448 46 H 2.761884 4.796675 4.202211 8.596386 5.104643 47 H 2.690988 4.480928 4.406462 9.457836 5.600801 48 H 3.434395 5.704205 5.411055 10.255382 6.538645 21 22 23 24 25 21 C 0.000000 22 C 1.383490 0.000000 23 C 2.406319 1.397475 0.000000 24 C 2.780695 2.417885 1.396660 0.000000 25 C 2.407927 2.782547 2.407454 1.384421 0.000000 26 C 8.019411 9.055818 9.010266 7.906337 6.700969 27 C 8.710712 9.615857 9.373339 8.157342 7.076124 28 C 10.091573 10.999122 10.737146 9.503022 8.444194 29 C 10.829605 11.836172 11.702452 10.525745 9.386605 30 C 10.289287 11.394078 11.421998 10.340122 9.114083 31 C 8.930589 10.057592 10.142329 9.108971 7.852221 32 H 7.749769 8.152427 7.827433 7.044464 6.583025 33 H 9.020327 9.952635 9.970917 9.050696 8.020533 34 H 5.125649 6.001263 5.830137 4.706821 3.532288 35 H 6.794532 8.060684 8.386868 7.530210 6.158507 36 H 2.929700 4.248202 5.263198 5.269901 4.273333 37 H 1.084295 2.132852 3.384499 3.864720 3.394551 38 H 2.146730 1.083866 2.151676 3.398581 3.866370 39 H 3.864557 3.398804 2.151046 1.083878 2.146614 40 H 3.387752 3.865453 3.390621 2.142935 1.082928 41 H 8.287387 9.078083 8.702714 7.432880 6.452910 42 H 11.907905 12.903888 12.742895 11.546974 10.429227 43 H 10.999679 12.156692 12.270091 11.236897 9.978648 44 H 7.031254 8.173270 8.473480 7.696904 6.475160 45 H 5.348822 6.434538 6.718382 5.994851 4.815062 46 H 6.457686 7.444917 7.324766 6.169123 4.939071 47 H 6.796538 7.953224 8.107826 7.142412 5.829716 48 H 7.840004 8.942282 8.943100 7.832229 6.550630 26 27 28 29 30 26 C 0.000000 27 C 1.391505 0.000000 28 C 2.401610 1.384217 0.000000 29 C 2.819037 2.426268 1.383721 0.000000 30 C 2.439829 2.785408 2.380342 1.389181 0.000000 31 C 1.392010 2.375725 2.716037 2.388296 1.381750 32 H 5.610788 5.565069 6.393508 7.182725 7.218829 33 H 3.043270 3.467590 3.853156 3.896202 3.512590 34 H 3.200730 3.615578 4.999407 5.878982 5.635996 35 H 2.748201 4.026491 4.977438 5.028299 4.073815 36 H 7.296598 8.323379 9.605128 10.016869 9.187268 37 H 8.320089 9.150269 10.514435 11.136976 10.472902 38 H 10.033027 10.637797 12.021395 12.827374 12.338997 39 H 8.129172 8.196506 9.492423 10.609784 10.565460 40 H 5.882322 6.142344 7.491549 8.485802 8.305742 41 H 2.144386 1.081207 2.145040 3.400296 3.866472 42 H 3.901653 3.398314 2.140394 1.082986 2.165489 43 H 3.404173 3.867995 3.379534 2.166326 1.083305 44 H 2.716302 3.950809 4.873791 4.923113 3.996189 45 H 3.453868 4.477313 5.691434 6.104949 5.400391 46 H 3.319560 3.663695 4.763743 5.475684 5.252363 47 H 4.012728 4.735403 5.661235 5.993068 5.439956 48 H 2.672443 3.195239 3.949749 4.276882 3.896860 31 32 33 34 35 31 C 0.000000 32 H 6.483325 0.000000 33 H 3.057795 4.158301 0.000000 34 H 4.434106 4.814527 4.817618 0.000000 35 H 2.805291 7.113564 4.799213 3.531322 0.000000 36 H 7.828633 8.694738 8.580050 5.281768 5.212123 37 H 9.094861 8.249909 9.230176 5.663578 6.806665 38 H 10.988834 8.919503 10.804264 7.026547 8.930698 39 H 9.408228 7.054287 9.294365 4.978813 8.067462 40 H 7.099683 6.208152 7.413587 2.735410 5.613454 41 H 3.363492 5.186132 4.006235 3.178094 4.515933 42 H 3.384203 7.960342 4.658639 6.930737 6.036527 43 H 2.129968 8.020467 4.065948 6.552371 4.538639 44 H 2.769795 5.161847 2.730581 3.613251 2.596801 45 H 4.082147 4.579361 3.808798 2.518136 3.044027 46 H 4.256956 7.273430 6.135254 2.689375 3.057176 47 H 4.447854 8.510845 6.798332 3.946207 2.526073 48 H 3.098733 7.810553 5.670142 3.788985 2.475856 36 37 38 39 40 36 H 0.000000 37 H 2.316480 0.000000 38 H 4.714023 2.460188 0.000000 39 H 6.282438 4.948530 4.291497 0.000000 40 H 4.739807 4.288323 4.949286 2.474899 0.000000 41 H 8.239693 8.838859 10.122596 7.367602 5.472053 42 H 11.080179 12.219853 13.899517 11.590941 9.509339 43 H 9.680992 11.097791 13.068590 11.516711 9.214729 44 H 6.043334 7.052849 8.982667 8.204615 6.030977 45 H 4.831517 5.465827 7.258672 6.559567 4.498602 46 H 5.805765 6.889609 8.470756 6.396066 4.057225 47 H 5.370650 6.979163 8.884202 7.561464 5.168283 48 H 6.700244 8.116077 9.932282 8.098615 5.710852 41 42 43 44 45 41 H 0.000000 42 H 4.279985 0.000000 43 H 4.949141 2.532393 0.000000 44 H 4.441806 5.919615 4.469387 0.000000 45 H 4.560415 7.160326 6.041257 1.774041 0.000000 46 H 3.499620 6.437025 6.087694 4.752787 4.375322 47 H 4.900544 6.913906 6.021977 4.939677 4.826517 48 H 3.547046 5.178496 4.598607 4.434794 4.736960 46 47 48 46 H 0.000000 47 H 1.776639 0.000000 48 H 1.771026 1.771525 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2337939 0.0735420 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1262751087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0851680367 Hartrees. 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-44707.chk" B after Tr= -0.000040 -0.000252 0.000290 Rot= 1.000000 0.000010 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. SCF Done: E(RCAM-B3LYP) = -1794.79827035 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000016827 -0.000009105 0.000001058 2 9 -0.000001830 0.000008731 -0.000008326 3 9 0.000000605 0.000000682 0.000002532 4 8 -0.000020476 0.000010830 -0.000009424 5 7 0.000001600 -0.000035491 0.000012807 6 7 -0.000021792 0.000010985 -0.000010613 7 7 0.000003862 -0.000017583 -0.000002986 8 7 -0.000003536 -0.000006292 0.000021669 9 7 0.000001876 0.000002896 0.000000407 10 6 0.000006849 0.000014009 -0.000005642 11 6 -0.000002682 0.000022627 0.000008562 12 6 0.000017573 -0.000010968 0.000004739 13 6 -0.000000449 0.000021595 -0.000000928 14 6 0.000009966 0.000011140 -0.000011034 15 6 0.000006054 0.000009828 0.000018178 16 6 0.000000020 0.000002473 -0.000005433 17 6 0.000010380 0.000003608 -0.000005570 18 6 -0.000001483 -0.000004499 -0.000013442 19 6 -0.000011167 -0.000001619 -0.000007560 20 6 0.000002935 -0.000000241 0.000001201 21 6 0.000003652 0.000002054 -0.000002025 22 6 -0.000006137 0.000004537 -0.000002443 23 6 0.000016028 -0.000003404 -0.000001330 24 6 -0.000005629 0.000002570 0.000002734 25 6 -0.000003901 -0.000003689 0.000006036 26 6 0.000004797 -0.000009563 0.000019010 27 6 0.000007456 -0.000001289 -0.000007725 28 6 -0.000002273 0.000004583 0.000006399 29 6 -0.000004081 -0.000005806 0.000006852 30 6 -0.000001283 -0.000005335 0.000003990 31 6 0.000001269 0.000004586 -0.000018426 32 1 -0.000000056 -0.000000190 -0.000000007 33 1 0.000007500 0.000000297 -0.000000371 34 1 0.000002357 -0.000003414 -0.000000424 35 1 -0.000001849 -0.000018546 0.000001838 36 1 -0.000007568 0.000003550 -0.000002478 37 1 -0.000002122 -0.000002193 0.000005478 38 1 -0.000003948 0.000000693 -0.000000025 39 1 0.000000234 -0.000000110 -0.000001318 40 1 0.000001719 0.000001309 -0.000001556 41 1 -0.000003140 0.000002182 0.000000008 42 1 -0.000001780 0.000002347 0.000002550 43 1 0.000002562 0.000000805 -0.000001099 44 1 -0.000004976 -0.000011136 -0.000001427 45 1 -0.000000757 0.000011183 0.000001589 46 1 -0.000003086 -0.000001867 -0.000003374 47 1 -0.000007648 -0.000008699 -0.000001165 48 1 -0.000002471 0.000000941 -0.000001486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035491 RMS 0.000008339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031046 RMS 0.000006109 Search for a local minimum. Step number 31 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 DE= 3.02D-08 DEPred=-4.08D-10 R=-7.42D+01 Trust test=-7.42D+01 RLast= 2.00D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00000 0.00264 0.00294 0.00363 0.00514 Eigenvalues --- 0.00609 0.00964 0.01081 0.01512 0.01608 Eigenvalues --- 0.01819 0.01924 0.02012 0.02081 0.02137 Eigenvalues --- 0.02165 0.02177 0.02183 0.02208 0.02211 Eigenvalues --- 0.02227 0.02231 0.02236 0.02257 0.02263 Eigenvalues --- 0.02283 0.02301 0.02306 0.02309 0.02382 Eigenvalues --- 0.02523 0.02583 0.03076 0.03584 0.04455 Eigenvalues --- 0.04582 0.04970 0.05056 0.05476 0.05509 Eigenvalues --- 0.05630 0.05854 0.06421 0.06666 0.07285 Eigenvalues --- 0.07630 0.07706 0.08388 0.09682 0.12854 Eigenvalues --- 0.14984 0.15545 0.15683 0.15929 0.15976 Eigenvalues --- 0.15995 0.16002 0.16004 0.16008 0.16018 Eigenvalues --- 0.16020 0.16064 0.16269 0.17824 0.18147 Eigenvalues --- 0.18865 0.19195 0.21417 0.21967 0.22177 Eigenvalues --- 0.22471 0.22949 0.23307 0.23587 0.23693 Eigenvalues --- 0.23948 0.24348 0.24607 0.24806 0.25018 Eigenvalues --- 0.25045 0.25400 0.25563 0.25874 0.25923 Eigenvalues --- 0.26571 0.28442 0.28759 0.30057 0.30720 Eigenvalues --- 0.31816 0.32780 0.34279 0.34595 0.34708 Eigenvalues --- 0.34796 0.35002 0.35136 0.35451 0.35504 Eigenvalues --- 0.35520 0.35542 0.35587 0.35622 0.35751 Eigenvalues --- 0.35891 0.35951 0.36080 0.36110 0.38104 Eigenvalues --- 0.39350 0.39986 0.40936 0.42063 0.42808 Eigenvalues --- 0.43709 0.45522 0.46099 0.46209 0.46613 Eigenvalues --- 0.46916 0.47107 0.47152 0.47442 0.48243 Eigenvalues --- 0.48540 0.48681 0.49403 0.50300 0.53203 Eigenvalues --- 0.53474 0.53644 0.55039 0.56899 0.57607 Eigenvalues --- 0.62620 0.64157 1.30053 Eigenvalue 1 is 1.08D-07 Eigenvector: D15 D16 D14 D13 D75 1 -0.34088 -0.33432 -0.30313 -0.27744 0.26126 D76 D73 D74 D12 D9 1 0.25480 0.21947 0.21301 -0.17466 0.16266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-6.05093769D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.01890 0.56555 0.41555 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00049129 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28318 -0.00001 -0.00006 -0.00000 -0.00006 3.28311 R2 3.25241 -0.00001 -0.00005 -0.00000 -0.00005 3.25236 R3 2.56800 -0.00000 -0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 -0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65098 -0.00002 -0.00003 -0.00000 -0.00003 2.65095 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55419 -0.00002 -0.00005 -0.00000 -0.00005 2.55414 R8 2.54566 0.00001 0.00004 0.00000 0.00004 2.54570 R9 2.72668 -0.00001 -0.00002 -0.00000 -0.00002 2.72666 R10 2.48935 0.00001 0.00002 0.00000 0.00002 2.48936 R11 2.56830 -0.00001 -0.00003 -0.00000 -0.00003 2.56827 R12 2.48547 -0.00000 -0.00001 -0.00000 -0.00001 2.48546 R13 2.45419 0.00001 0.00001 0.00000 0.00002 2.45421 R14 2.60924 -0.00001 -0.00003 -0.00000 -0.00003 2.60921 R15 2.18567 0.00000 0.00000 -0.00000 0.00000 2.18567 R16 2.04181 0.00000 -0.00000 0.00000 -0.00000 2.04181 R17 2.04207 -0.00000 -0.00001 -0.00000 -0.00001 2.04206 R18 2.93063 -0.00001 -0.00004 -0.00000 -0.00004 2.93058 R19 2.06057 -0.00000 0.00000 0.00000 0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 -0.00000 -0.00000 2.05881 R21 2.95061 -0.00000 -0.00004 -0.00000 -0.00004 2.95057 R22 2.87831 -0.00000 -0.00003 -0.00000 -0.00003 2.87829 R23 2.89801 -0.00001 -0.00003 -0.00000 -0.00003 2.89797 R24 2.84360 -0.00000 -0.00000 -0.00000 -0.00000 2.84359 R25 2.06387 -0.00001 -0.00002 -0.00000 -0.00002 2.06386 R26 2.06137 -0.00000 -0.00001 -0.00000 -0.00001 2.06136 R27 2.06388 0.00001 0.00003 0.00000 0.00003 2.06391 R28 2.06257 0.00000 0.00001 0.00000 0.00001 2.06258 R29 2.57711 -0.00001 -0.00001 -0.00000 -0.00001 2.57710 R30 2.03926 0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78287 -0.00001 -0.00001 -0.00000 -0.00001 2.78286 R32 2.71123 -0.00001 -0.00003 0.00000 -0.00003 2.71120 R33 2.64195 -0.00000 -0.00000 -0.00000 -0.00000 2.64195 R34 2.64078 -0.00001 -0.00001 -0.00000 -0.00001 2.64076 R35 2.61442 -0.00001 -0.00001 -0.00000 -0.00001 2.61441 R36 2.04902 0.00000 0.00001 0.00000 0.00001 2.04903 R37 2.64084 0.00001 0.00002 0.00000 0.00002 2.64086 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63931 -0.00001 -0.00001 0.00000 -0.00001 2.63929 R40 2.61618 -0.00001 -0.00001 -0.00000 -0.00001 2.61617 R41 2.04823 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 0.00000 0.00001 0.00000 0.00001 2.04644 R43 2.62956 0.00000 0.00001 0.00000 0.00001 2.62958 R44 2.63052 0.00002 0.00002 0.00000 0.00002 2.63054 R45 2.61579 -0.00001 -0.00002 -0.00000 -0.00002 2.61577 R46 2.04319 -0.00000 -0.00001 -0.00000 -0.00001 2.04317 R47 2.61485 -0.00001 -0.00001 -0.00000 -0.00001 2.61484 R48 2.62517 -0.00001 -0.00002 -0.00000 -0.00002 2.62515 R49 2.04655 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61113 -0.00001 -0.00002 -0.00000 -0.00002 2.61111 R51 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55981 0.00000 0.00002 0.00000 0.00002 1.55983 A2 1.87121 0.00001 0.00009 0.00000 0.00009 1.87129 A3 1.91141 -0.00001 -0.00002 -0.00000 -0.00002 1.91139 A4 2.10253 -0.00000 -0.00005 -0.00000 -0.00005 2.10248 A5 2.26610 0.00001 0.00006 0.00000 0.00006 2.26616 A6 1.78733 0.00001 0.00003 0.00000 0.00003 1.78736 A7 1.78765 0.00000 0.00002 0.00000 0.00002 1.78767 A8 1.96261 -0.00000 -0.00000 -0.00000 -0.00000 1.96260 A9 2.00997 -0.00000 -0.00002 -0.00000 -0.00002 2.00995 A10 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A11 2.14955 0.00000 0.00002 0.00000 0.00002 2.14956 A12 1.92836 0.00000 -0.00001 -0.00000 -0.00001 1.92835 A13 2.14297 0.00001 0.00005 0.00000 0.00006 2.14303 A14 2.21185 -0.00001 -0.00005 -0.00000 -0.00005 2.21180 A15 1.95296 -0.00001 -0.00005 -0.00000 -0.00005 1.95291 A16 1.91081 0.00001 0.00012 0.00000 0.00012 1.91093 A17 1.85403 -0.00000 -0.00005 -0.00000 -0.00005 1.85398 A18 1.92489 -0.00001 -0.00010 -0.00000 -0.00010 1.92479 A19 1.91792 0.00002 0.00013 0.00000 0.00013 1.91805 A20 1.90141 -0.00000 -0.00005 -0.00000 -0.00005 1.90135 A21 1.91806 0.00000 0.00001 -0.00000 0.00001 1.91807 A22 1.92550 -0.00001 -0.00008 -0.00000 -0.00008 1.92542 A23 1.86607 -0.00001 -0.00006 -0.00000 -0.00006 1.86601 A24 1.91936 0.00000 0.00004 -0.00000 0.00004 1.91940 A25 1.90636 -0.00000 0.00002 0.00000 0.00002 1.90637 A26 1.92776 0.00001 0.00007 0.00000 0.00007 1.92782 A27 1.93831 0.00001 0.00007 0.00000 0.00007 1.93838 A28 1.92831 -0.00000 -0.00003 0.00000 -0.00003 1.92829 A29 1.88510 0.00000 0.00013 0.00000 0.00013 1.88523 A30 1.91054 -0.00001 -0.00003 -0.00000 -0.00003 1.91051 A31 1.90825 -0.00001 -0.00010 -0.00000 -0.00010 1.90815 A32 1.89252 0.00000 -0.00004 -0.00000 -0.00004 1.89248 A33 1.91391 0.00001 0.00007 0.00000 0.00007 1.91399 A34 1.93144 0.00000 0.00001 0.00000 0.00001 1.93145 A35 1.93002 -0.00000 -0.00002 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2.07874 A54 2.09141 0.00000 0.00001 0.00000 0.00001 2.09142 A55 2.10216 -0.00000 -0.00003 -0.00000 -0.00003 2.10213 A56 2.08957 0.00000 0.00002 0.00000 0.00002 2.08959 A57 2.09401 0.00000 0.00001 0.00000 0.00001 2.09402 A58 2.09750 -0.00000 0.00000 -0.00000 0.00000 2.09750 A59 2.09167 -0.00000 -0.00001 -0.00000 -0.00001 2.09166 A60 2.09290 -0.00000 0.00000 -0.00000 0.00000 2.09290 A61 2.08972 0.00000 0.00001 -0.00000 0.00001 2.08973 A62 2.10056 -0.00000 -0.00001 0.00000 -0.00001 2.10055 A63 2.10640 0.00000 0.00000 0.00000 0.00000 2.10640 A64 2.08100 -0.00000 -0.00000 -0.00000 -0.00000 2.08099 A65 2.09578 -0.00000 0.00000 -0.00000 0.00000 2.09578 A66 2.10512 -0.00002 -0.00003 -0.00000 -0.00003 2.10508 A67 2.13229 0.00003 0.00005 0.00000 0.00005 2.13234 A68 2.04532 -0.00001 -0.00002 -0.00000 -0.00002 2.04530 A69 2.09117 0.00000 0.00001 0.00000 0.00001 2.09118 A70 2.09002 -0.00000 -0.00001 -0.00000 -0.00001 2.09001 A71 2.10194 0.00000 0.00001 0.00000 0.00001 2.10194 A72 2.07175 -0.00000 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3.05275 D60 3.06953 0.00000 0.00001 -0.00000 0.00001 3.06954 D61 -1.11549 0.00001 0.00003 -0.00000 0.00003 -1.11545 D62 0.98210 0.00000 -0.00002 -0.00000 -0.00002 0.98208 D63 2.39260 -0.00000 -0.00040 0.00000 -0.00040 2.39220 D64 -0.76817 -0.00000 -0.00039 0.00000 -0.00038 -0.76856 D65 -1.75073 0.00001 -0.00035 0.00000 -0.00034 -1.75108 D66 1.37168 0.00000 -0.00034 0.00000 -0.00033 1.37134 D67 0.32981 -0.00001 -0.00051 0.00000 -0.00051 0.32930 D68 -2.83096 -0.00001 -0.00050 -0.00000 -0.00050 -2.83147 D69 -0.01322 0.00000 0.00006 0.00000 0.00006 -0.01316 D70 3.14042 0.00000 0.00004 0.00000 0.00004 3.14046 D71 3.10424 0.00000 0.00003 0.00000 0.00004 3.10428 D72 -0.02530 -0.00000 0.00001 0.00000 0.00001 -0.02529 D73 2.85390 -0.00000 -0.00020 0.00000 -0.00020 2.85370 D74 -0.28863 -0.00000 -0.00023 0.00000 -0.00023 -0.28886 D75 -0.30032 0.00000 -0.00017 0.00000 -0.00017 -0.30049 D76 2.84034 -0.00000 -0.00020 0.00000 -0.00020 2.84014 D77 3.12814 -0.00000 -0.00003 -0.00000 -0.00003 3.12811 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D114 -0.00175 -0.00000 -0.00002 -0.00000 -0.00002 -0.00177 D115 -0.00156 0.00000 0.00007 0.00000 0.00008 -0.00148 D116 3.13817 -0.00000 -0.00000 -0.00000 -0.00000 3.13816 D117 -0.00054 -0.00000 -0.00001 -0.00000 -0.00001 -0.00055 D118 3.14131 -0.00000 -0.00008 -0.00000 -0.00008 3.14123 D119 -3.14023 0.00000 0.00007 0.00000 0.00007 -3.14016 D120 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D121 3.13460 -0.00000 -0.00010 -0.00000 -0.00010 3.13450 D122 0.00171 -0.00000 -0.00005 -0.00000 -0.00006 0.00165 D123 -0.00724 -0.00000 -0.00003 -0.00000 -0.00003 -0.00727 D124 -3.14013 0.00000 0.00002 0.00000 0.00002 -3.14012 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002027 0.000006 NO RMS Displacement 0.000491 0.000004 NO Predicted change in Energy=-3.023546D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003742 7.876436 6.631064 2 9 0 -2.037019 10.799013 2.860021 3 9 0 2.342026 9.517072 -0.057531 4 8 0 1.068424 8.394017 4.422429 5 7 0 1.132562 11.116128 5.112570 6 7 0 2.111699 10.809745 5.992472 7 7 0 2.806434 12.409971 4.556718 8 7 0 -0.505587 7.375484 6.475045 9 7 0 3.789921 4.382557 12.017772 10 6 0 3.088147 11.611664 5.619923 11 6 0 1.571728 12.064858 4.262984 12 6 0 -0.112498 10.386961 5.120477 13 6 0 -0.073891 9.166387 4.164609 14 6 0 -1.363316 8.305016 4.347135 15 6 0 -1.347258 7.085131 3.417957 16 6 0 -1.492533 7.846440 5.774484 17 6 0 -2.215681 7.206372 8.006591 18 6 0 -0.890193 7.013058 7.750644 19 6 0 3.003271 4.831774 11.298658 20 6 0 0.112408 6.461188 8.677387 21 6 0 -0.129332 6.399378 10.052999 22 6 0 0.812303 5.864604 10.914027 23 6 0 2.024264 5.386454 10.408569 24 6 0 2.280191 5.453525 9.037203 25 6 0 1.330354 5.986962 8.182885 26 6 0 0.038755 9.658134 2.727459 27 6 0 1.154978 9.346373 1.957290 28 6 0 1.257096 9.832154 0.665153 29 6 0 0.283151 10.631427 0.093083 30 6 0 -0.835668 10.950815 0.852049 31 6 0 -0.934593 10.461798 2.140566 32 1 0 4.037387 11.627528 6.135797 33 1 0 0.962398 12.462224 3.463902 34 1 0 0.964551 8.014188 5.312962 35 1 0 -2.224914 8.931489 4.106384 36 1 0 -2.763554 6.975279 8.907122 37 1 0 -1.054929 6.790277 10.460643 38 1 0 0.620364 5.822055 11.979915 39 1 0 3.222319 5.085600 8.647562 40 1 0 1.524177 6.036171 7.118576 41 1 0 1.941950 8.734654 2.376180 42 1 0 0.407180 10.991374 -0.920775 43 1 0 -1.632924 11.572225 0.462460 44 1 0 -0.928001 11.056615 4.845690 45 1 0 -0.261620 10.050325 6.145850 46 1 0 -0.449648 6.493857 3.603936 47 1 0 -2.225876 6.459186 3.588459 48 1 0 -1.344620 7.399067 2.372612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867934 0.000000 3 F 8.718156 5.415858 0.000000 4 O 4.661384 4.227162 4.790966 0.000000 5 N 5.469043 3.901382 5.545244 2.808967 0.000000 6 N 5.931259 5.198483 6.190847 3.064180 1.351594 7 N 7.655979 5.378941 5.465879 4.377968 2.187431 8 N 2.552660 5.209053 7.441092 2.779956 4.304914 9 N 9.347602 12.609066 13.201234 9.010416 10.004216 10 C 7.217025 5.877482 6.097336 3.983280 2.080211 11 C 6.639699 4.073540 5.074586 3.708612 1.347127 12 C 4.116298 2.997203 5.795961 2.419437 1.442886 13 C 4.041214 2.867279 4.877099 1.402822 2.481058 14 C 2.844470 2.980840 5.882154 2.434533 3.836358 15 C 3.700562 3.818374 5.621759 2.925349 5.026943 16 C 1.737349 4.184286 7.176856 2.947269 4.245010 17 C 1.721075 6.279026 9.546837 5.004205 5.905275 18 C 2.542827 6.290219 8.813905 4.101249 5.280733 19 C 8.193937 11.498828 12.302532 7.982214 9.014451 20 C 3.987575 7.568257 9.518846 4.770164 5.951226 21 C 4.706758 8.644940 10.865102 6.092333 6.946073 22 C 6.078934 9.865801 11.664290 6.971683 7.831855 23 C 6.763903 10.137573 11.256208 6.767048 7.853145 24 C 6.291260 9.239595 9.961447 5.604553 6.984616 25 C 4.976208 7.926406 9.021619 4.472533 5.981161 26 C 5.260169 2.372344 3.616784 2.351836 3.001819 27 C 6.426495 3.621316 2.344723 2.644122 3.617780 28 C 7.587600 4.074733 1.341128 4.027525 4.630726 29 C 7.819134 3.614861 2.345941 4.936182 5.113872 30 C 6.895605 2.344832 3.602874 4.786480 4.696094 31 C 5.579431 1.358923 4.057138 3.673512 3.678870 32 H 7.993340 6.950939 6.759111 4.712320 3.121944 33 H 6.840368 3.482448 4.793514 4.180947 2.135191 34 H 4.183745 4.773007 5.744414 0.973709 3.112943 35 H 2.844947 2.253080 6.207901 3.351840 4.130097 36 H 2.459718 7.191399 10.625097 6.067071 6.835566 37 H 4.432075 8.648926 11.384495 6.598534 7.218032 38 H 6.779737 10.724004 12.708949 7.995708 8.686194 39 H 7.114694 9.685007 9.807727 5.782442 7.295925 40 H 4.911852 7.314511 8.017610 3.610590 5.475709 41 H 6.580308 4.508644 2.587507 2.250825 3.716767 42 H 8.852543 4.506166 2.581160 5.977737 6.078075 43 H 7.320497 2.551362 4.504916 5.751490 5.429499 44 H 4.196404 2.288921 6.091375 3.354742 2.078626 45 H 3.532769 3.809101 6.748724 2.735425 2.036503 46 H 4.195048 4.648389 5.508141 2.566141 5.113193 47 H 3.445449 4.404587 6.596184 3.910434 5.940465 48 H 4.595105 3.503801 4.897234 3.318803 5.240262 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344791 6.324202 0.000000 9 N 8.968245 11.003361 7.624357 0.000000 10 C 1.317314 1.359067 5.620620 9.679098 0.000000 11 C 2.204088 1.315250 5.585577 11.138889 2.084753 12 C 2.426143 3.595909 3.325413 9.942556 3.463159 13 C 3.289150 4.355555 2.954964 9.974279 4.253916 14 C 4.588739 5.855032 2.475425 10.038934 5.689414 15 C 5.697829 6.848640 3.184102 10.375516 6.709022 16 C 4.671101 6.386697 1.298710 8.881523 5.931562 17 C 5.980567 8.012535 2.301881 7.754402 7.296120 18 C 5.149500 7.279621 1.380734 6.857943 6.443162 19 C 8.042801 10.145027 6.484580 1.156607 8.844328 20 C 5.487794 7.721769 2.463364 5.385442 6.688087 21 C 6.400112 8.657659 3.727748 4.825811 7.561234 22 C 7.096798 9.339902 4.870744 3.504416 8.138531 23 C 6.994400 9.175279 5.082223 2.591311 7.925667 24 C 6.163430 8.291190 4.244896 3.508568 7.088954 25 C 5.354217 7.522164 2.866250 4.830108 6.426186 26 C 4.035296 4.310318 4.421674 11.323112 4.634805 27 C 4.397666 4.343958 5.201153 11.523701 4.720548 28 C 5.483280 4.918320 6.549590 12.845049 5.573971 29 C 6.178849 5.427173 7.207823 13.912010 6.274937 30 C 5.927126 5.396167 6.671584 13.755415 6.210127 31 C 4.923224 4.860911 5.338266 12.523474 5.441558 32 H 2.097042 2.149640 6.231659 9.335334 1.080478 33 H 3.231910 2.144166 6.090721 12.101429 3.144947 34 H 3.097228 4.825697 1.979820 8.131785 4.188761 35 H 5.088357 6.133278 3.314784 10.929825 6.140257 36 H 6.853204 8.915530 3.342691 7.703661 8.157459 37 H 6.793247 9.019281 4.065617 5.629773 7.990208 38 H 7.934142 10.162844 5.829623 3.481333 8.947570 39 H 6.406935 8.399666 4.884740 3.489234 7.195422 40 H 4.939666 6.988036 2.515518 5.645366 5.981479 41 H 4.172815 4.360050 4.963716 10.738530 4.484732 42 H 7.122595 6.145874 8.282872 14.917285 7.095990 43 H 6.721949 6.096939 7.418538 14.650044 6.992102 44 H 3.258194 3.982598 4.047710 10.873850 4.127586 45 H 2.496575 4.184045 2.706042 9.111424 3.733004 46 H 5.558101 6.819844 3.003941 9.655266 6.540041 47 H 6.597060 7.853249 3.483013 10.561985 7.675527 48 H 6.056587 6.863726 4.187420 11.335429 6.923903 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334497 1.550799 0.000000 14 C 4.770532 2.548941 1.561376 0.000000 15 C 5.833715 3.914753 2.551584 1.533542 0.000000 16 C 5.428570 2.964198 2.519227 1.504764 2.480709 17 C 7.208601 4.782173 4.815574 3.914736 4.671661 18 C 6.614038 4.348081 4.261786 3.671086 4.357325 19 C 10.191541 8.873446 8.896766 8.913706 9.279556 20 C 7.281324 5.302253 5.264787 4.932397 5.493772 21 C 8.277411 6.342781 6.506347 6.140932 6.780662 22 C 9.124485 7.407576 7.565828 7.335733 7.895850 23 C 9.087027 7.585165 7.594549 7.532242 7.944892 24 C 8.185646 6.738286 6.562715 6.588086 6.884508 25 C 7.236345 5.551590 5.312927 5.228977 5.574955 26 C 3.240395 2.506113 1.523123 2.533789 3.003027 27 C 3.588881 3.563015 2.532739 3.624581 3.675316 28 C 4.245980 4.693987 3.802757 4.770294 4.680463 29 C 4.593825 5.048861 4.341790 5.120548 5.127304 30 C 4.321010 4.365820 3.838950 4.415234 4.667882 31 C 3.654601 3.092137 2.552576 3.115198 3.633717 32 H 3.127005 4.448756 5.181255 6.588322 7.550790 33 H 1.080609 2.864674 3.525255 4.844732 5.852329 34 H 4.228361 2.612880 1.929933 2.537000 3.130280 35 H 4.925141 2.758457 2.164594 1.092145 2.157139 36 H 8.140423 5.745116 5.875941 4.952004 5.670000 37 H 8.551696 6.507049 6.800617 6.305911 7.054915 38 H 9.971394 8.272082 8.529101 8.267975 8.875473 39 H 8.405891 7.187890 6.900340 7.063027 7.226889 40 H 6.670962 5.059692 4.591078 4.600669 4.800004 41 H 3.845432 3.805528 2.729191 3.872214 3.824280 42 H 5.420323 6.093612 5.424310 6.172687 6.096014 43 H 4.995645 5.041197 4.682365 5.083114 5.380574 44 H 2.757670 1.090408 2.183195 2.830080 4.241095 45 H 3.311297 1.089473 2.177592 2.737738 4.172815 46 H 5.962914 4.191638 2.756440 2.160423 1.090824 47 H 6.804435 4.716022 3.505985 2.174095 1.092175 48 H 5.817920 4.242217 2.819473 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611647 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228846 0.000000 21 C 4.717838 3.031810 2.501270 3.717829 1.398058 22 C 5.971167 4.407063 3.771529 2.452554 2.418331 23 C 6.316180 5.201800 4.266669 1.434707 2.794143 24 C 5.532163 4.934319 3.760148 2.454301 2.417465 25 C 4.150512 3.753985 2.484056 3.720369 1.397432 26 C 3.861534 6.242024 5.752544 10.273634 6.754816 27 C 4.881607 7.248102 6.571912 10.538451 7.387215 28 C 6.132601 8.535316 7.922268 11.879578 8.767532 29 C 6.571722 8.977682 8.550297 12.907360 9.545173 30 C 5.856533 8.192238 7.943520 12.700856 9.071467 31 C 4.511846 6.830024 6.585495 11.448781 7.735058 32 H 6.708740 7.883359 6.941333 8.596907 6.968229 33 H 5.715850 7.639384 7.176465 11.125301 7.994707 34 H 2.505675 4.245242 3.222519 7.079032 3.802277 35 H 2.120441 4.264707 4.329259 9.791342 5.697326 36 H 3.491108 1.079132 2.201897 6.600782 2.930567 37 H 4.823595 2.746425 2.724127 4.583338 2.156613 38 H 6.860746 5.074129 4.646182 2.668897 3.401941 39 H 6.173058 5.871998 4.629505 2.672213 3.400688 40 H 3.766191 4.018019 2.680112 4.594711 2.145605 41 H 4.912542 7.164012 6.314253 9.796401 6.944140 42 H 7.637147 10.045074 9.628275 13.928205 10.617636 43 H 6.489899 8.735799 8.628747 13.577598 9.831272 44 H 3.389186 5.145268 4.979010 9.790013 6.073081 45 H 2.551503 3.920303 3.492199 8.027715 4.408002 46 H 2.761950 4.796866 4.202242 8.596157 5.104594 47 H 2.690905 4.480880 4.406201 9.457252 5.600425 48 H 3.434349 5.704174 5.410983 10.255215 6.538558 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019432 9.055890 9.010491 7.906684 6.701299 27 C 8.710610 9.615782 9.373405 8.157545 7.076329 28 C 10.091471 10.999032 10.737176 9.503176 8.444357 29 C 10.829603 11.836191 11.702583 10.525974 9.386830 30 C 10.289410 11.394241 11.422276 10.340480 9.114419 31 C 8.930750 10.057805 10.142673 9.109404 7.852627 32 H 7.748521 8.151315 7.826892 7.044445 6.582900 33 H 9.020320 9.952661 9.971082 9.050973 8.020798 34 H 5.125636 6.001318 5.830367 4.707215 3.532692 35 H 6.794503 8.060674 8.386913 7.530284 6.158574 36 H 2.929816 4.248296 5.263260 5.269917 4.273333 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146708 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398807 2.151046 1.083880 2.146604 40 H 3.387749 3.865442 3.390615 2.142933 1.082932 41 H 8.287175 9.077891 8.702671 7.432997 6.453036 42 H 11.907896 12.903892 12.743003 11.547176 10.429430 43 H 10.999889 12.156945 12.270446 11.237312 9.979035 44 H 7.031628 8.173760 8.474209 7.697786 6.475988 45 H 5.349086 6.434988 6.719205 5.995940 4.816099 46 H 6.457704 7.444858 7.324589 6.168850 4.938839 47 H 6.796275 7.952861 8.107302 7.141765 5.829110 48 H 7.839939 8.942184 8.942963 7.832060 6.550481 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611090 5.565238 6.393851 7.183376 7.219598 33 H 3.042759 3.466337 3.851896 3.895588 3.512716 34 H 3.200701 3.615455 4.999272 5.878893 5.635984 35 H 2.748390 4.026711 4.977716 5.028595 4.074110 36 H 7.296499 8.323290 9.605073 10.016842 9.187265 37 H 8.320030 9.150100 10.514282 11.136930 10.472976 38 H 10.033031 10.637652 12.021238 12.827336 12.339109 39 H 8.129623 8.196818 9.492668 10.610090 10.565890 40 H 5.882772 6.142689 7.491829 8.486111 8.306140 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716113 3.950517 4.873483 4.922900 3.996108 45 H 3.453902 4.477313 5.691409 6.104953 5.400439 46 H 3.319548 3.663757 4.763785 5.475634 5.252272 47 H 4.012873 4.735687 5.661601 5.993369 5.440161 48 H 2.672645 3.195697 3.950222 4.277154 3.896930 31 32 33 34 35 31 C 0.000000 32 H 6.483933 0.000000 33 H 3.058022 4.158281 0.000000 34 H 4.434145 4.814105 4.817058 0.000000 35 H 2.805568 7.113618 4.799773 3.531283 0.000000 36 H 7.828614 8.693472 8.580089 5.281675 5.211907 37 H 9.094956 8.248332 9.230113 5.663469 6.806634 38 H 10.988989 8.918143 10.804226 7.026533 8.930659 39 H 9.408741 7.054794 9.294738 4.979327 8.067559 40 H 7.100163 6.208491 7.413933 2.736051 5.613542 41 H 3.363486 5.185971 4.004677 3.177903 4.516094 42 H 3.384171 7.961049 4.658010 6.930641 6.036835 43 H 2.129966 8.021361 4.066503 6.552394 4.538956 44 H 2.769755 5.161918 2.731059 3.613373 2.597059 45 H 4.082218 4.579207 3.808979 2.518541 3.043967 46 H 4.256897 7.273127 6.134727 2.689263 3.057134 47 H 4.448000 8.510532 6.798313 3.945981 2.525971 48 H 3.098756 7.810726 5.669991 3.788971 2.475723 36 37 38 39 40 36 H 0.000000 37 H 2.316690 0.000000 38 H 4.714115 2.460132 0.000000 39 H 6.282431 4.948540 4.291517 0.000000 40 H 4.739774 4.288342 4.949276 2.474888 0.000000 41 H 8.239561 8.838576 10.122329 7.367847 5.472355 42 H 11.080169 12.219806 13.899464 11.591214 9.509621 43 H 9.681041 11.097962 13.068800 11.517186 9.215154 44 H 6.043326 7.053046 8.983052 8.205633 6.031920 45 H 4.831170 5.465775 7.258958 6.560860 4.499855 46 H 5.806007 6.889751 8.470730 6.395678 4.056866 47 H 5.370627 6.979087 8.883893 7.560694 5.167550 48 H 6.700209 8.116083 9.932190 8.098398 5.710662 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441464 5.919382 4.469393 0.000000 45 H 4.560386 7.160311 6.041322 1.774007 0.000000 46 H 3.499756 6.436989 6.087596 4.752845 4.375516 47 H 4.900832 6.914254 6.022178 4.939784 4.826472 48 H 3.547583 5.178791 4.598592 4.434788 4.737023 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338055 0.0735402 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1359060255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0947994278 Hartrees. 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-44707.chk" B after Tr= 0.000041 0.000247 -0.000284 Rot= 1.000000 -0.000009 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000352 -0.000000318 2 9 -0.000000012 -0.000000121 -0.000000198 3 9 0.000000391 0.000000335 0.000000164 4 8 -0.000000057 -0.000000014 0.000000121 5 7 0.000000002 0.000000175 0.000000055 6 7 -0.000000209 -0.000000015 0.000000046 7 7 -0.000000228 0.000000347 0.000000135 8 7 -0.000000123 0.000000014 -0.000000142 9 7 -0.000000146 0.000000140 0.000000119 10 6 -0.000000431 0.000000260 0.000000508 11 6 -0.000000369 0.000000066 0.000000376 12 6 -0.000000155 0.000000096 0.000000215 13 6 0.000000041 0.000000105 -0.000000046 14 6 0.000000102 -0.000000138 -0.000000193 15 6 0.000000259 -0.000000119 -0.000000090 16 6 0.000000219 -0.000000232 -0.000000139 17 6 -0.000000089 -0.000000261 -0.000000236 18 6 0.000000011 -0.000000250 -0.000000213 19 6 -0.000000224 0.000000026 0.000000157 20 6 -0.000000055 -0.000000099 -0.000000104 21 6 -0.000000175 -0.000000155 -0.000000075 22 6 -0.000000191 -0.000000101 -0.000000018 23 6 -0.000000035 0.000000008 -0.000000019 24 6 -0.000000056 0.000000068 0.000000069 25 6 0.000000012 -0.000000033 0.000000023 26 6 0.000000113 0.000000110 -0.000000103 27 6 0.000000194 0.000000163 0.000000069 28 6 0.000000221 0.000000240 0.000000189 29 6 0.000000234 0.000000128 0.000000063 30 6 0.000000124 -0.000000005 0.000000048 31 6 0.000000189 0.000000010 -0.000000076 32 1 -0.000000287 0.000000326 0.000000395 33 1 -0.000000111 0.000000059 0.000000155 34 1 0.000000144 0.000000016 0.000000047 35 1 0.000000133 -0.000000247 -0.000000150 36 1 -0.000000165 -0.000000367 -0.000000267 37 1 -0.000000266 -0.000000260 -0.000000141 38 1 -0.000000293 -0.000000153 -0.000000054 39 1 0.000000031 0.000000157 0.000000130 40 1 0.000000082 0.000000054 0.000000027 41 1 0.000000192 0.000000250 0.000000118 42 1 0.000000283 0.000000194 0.000000069 43 1 0.000000150 -0.000000021 -0.000000089 44 1 -0.000000099 -0.000000150 -0.000000066 45 1 -0.000000229 0.000000027 0.000000001 46 1 0.000000318 -0.000000008 -0.000000146 47 1 0.000000328 -0.000000202 -0.000000270 48 1 0.000000343 -0.000000072 -0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000508 RMS 0.000000184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000045 Search for a local minimum. Step number 32 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 30 31 32 DE= -3.02D-08 DEPred=-3.02D-08 R= 9.99D-01 Trust test= 9.99D-01 RLast= 1.96D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00000 0.00020 0.00262 0.00352 0.00578 Eigenvalues --- 0.00819 0.01029 0.01088 0.01341 0.01600 Eigenvalues --- 0.01791 0.01887 0.01997 0.02029 0.02132 Eigenvalues --- 0.02144 0.02178 0.02184 0.02200 0.02213 Eigenvalues --- 0.02230 0.02235 0.02239 0.02260 0.02262 Eigenvalues --- 0.02284 0.02295 0.02302 0.02308 0.02341 Eigenvalues --- 0.02524 0.02554 0.02969 0.03569 0.04057 Eigenvalues --- 0.04428 0.04744 0.05360 0.05518 0.05546 Eigenvalues --- 0.05632 0.05943 0.06404 0.06469 0.06991 Eigenvalues --- 0.07736 0.08034 0.08344 0.09618 0.12767 Eigenvalues --- 0.14154 0.14958 0.15528 0.15734 0.15959 Eigenvalues --- 0.15985 0.15994 0.16002 0.16005 0.16009 Eigenvalues --- 0.16017 0.16020 0.16206 0.16759 0.17391 Eigenvalues --- 0.18187 0.19179 0.21327 0.21986 0.22206 Eigenvalues --- 0.22448 0.22930 0.23310 0.23424 0.23648 Eigenvalues --- 0.23769 0.24084 0.24542 0.24841 0.24922 Eigenvalues --- 0.25039 0.25179 0.25522 0.25894 0.26095 Eigenvalues --- 0.26288 0.28189 0.28747 0.29947 0.31149 Eigenvalues --- 0.32101 0.32921 0.33888 0.34592 0.34714 Eigenvalues --- 0.34770 0.34988 0.35137 0.35400 0.35475 Eigenvalues --- 0.35496 0.35542 0.35583 0.35622 0.35688 Eigenvalues --- 0.35931 0.35960 0.36048 0.36113 0.37820 Eigenvalues --- 0.38368 0.40213 0.40874 0.42035 0.42838 Eigenvalues --- 0.43591 0.45703 0.45939 0.46139 0.46467 Eigenvalues --- 0.46815 0.47036 0.47241 0.47475 0.48259 Eigenvalues --- 0.48589 0.48713 0.49621 0.50264 0.52142 Eigenvalues --- 0.53235 0.53619 0.54537 0.56886 0.57511 Eigenvalues --- 0.63039 0.64312 1.29995 Eigenvalue 1 is 8.23D-07 Eigenvector: D33 D30 D34 D36 D35 1 -0.31332 -0.29884 -0.29615 -0.29605 -0.29072 D31 D37 D32 D38 D13 1 -0.28166 -0.27888 -0.27624 -0.27345 0.13753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.44604519D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.00470 -0.00470 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 -0.00000 -0.00001 -0.00001 3.28311 R2 3.25236 0.00000 -0.00000 0.00000 0.00000 3.25236 R3 2.56799 -0.00000 -0.00000 0.00000 0.00000 2.56799 R4 2.53436 0.00000 -0.00000 0.00000 0.00000 2.53436 R5 2.65095 0.00000 -0.00000 0.00000 0.00000 2.65095 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55414 -0.00000 -0.00000 -0.00001 -0.00001 2.55414 R8 2.54570 -0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 0.00000 -0.00000 0.00000 0.00000 2.72666 R10 2.48936 -0.00000 0.00000 0.00001 0.00001 2.48937 R11 2.56827 0.00000 -0.00000 -0.00000 -0.00000 2.56826 R12 2.48546 0.00000 -0.00000 0.00000 0.00000 2.48546 R13 2.45421 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R14 2.60921 -0.00000 -0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 -0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 0.00000 -0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04205 R18 2.93058 0.00000 -0.00000 0.00000 0.00000 2.93059 R19 2.06057 -0.00000 0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 -0.00000 -0.00000 2.05880 R21 2.95057 0.00000 -0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 0.00000 -0.00000 0.00000 0.00000 2.87829 R23 2.89797 0.00000 -0.00000 0.00000 0.00000 2.89798 R24 2.84359 -0.00000 -0.00000 -0.00001 -0.00001 2.84359 R25 2.06386 -0.00000 -0.00000 -0.00001 -0.00001 2.06385 R26 2.06136 -0.00000 -0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 -0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 0.00000 -0.00000 0.00000 0.00000 2.57710 R30 2.03926 0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78286 0.00000 -0.00000 -0.00000 -0.00000 2.78285 R32 2.71120 -0.00000 -0.00000 0.00000 0.00000 2.71120 R33 2.64195 0.00000 -0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 -0.00000 -0.00000 0.00000 0.00000 2.64076 R35 2.61441 0.00000 -0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 0.00000 0.00000 0.00000 0.00000 2.64087 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63929 -0.00000 -0.00000 0.00000 0.00000 2.63929 R40 2.61617 -0.00000 -0.00000 0.00000 0.00000 2.61617 R41 2.04824 -0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 -0.00000 0.00000 0.00000 0.00000 2.04644 R43 2.62958 -0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63054 0.00000 0.00000 0.00000 0.00000 2.63054 R45 2.61577 -0.00000 -0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 -0.00000 -0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 -0.00000 -0.00000 0.00000 0.00000 2.62515 R49 2.04654 0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 -0.00000 -0.00000 2.61111 R51 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 -0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.87129 0.00000 0.00000 0.00001 0.00001 1.87131 A3 1.91139 0.00000 -0.00000 0.00000 0.00000 1.91139 A4 2.10248 0.00000 -0.00000 -0.00000 -0.00000 2.10248 A5 2.26616 -0.00000 0.00000 0.00000 0.00000 2.26616 A6 1.78736 -0.00000 0.00000 -0.00000 -0.00000 1.78736 A7 1.78767 -0.00000 0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 0.00000 -0.00000 0.00000 0.00000 1.96260 A9 2.00995 0.00000 -0.00000 0.00000 0.00000 2.00995 A10 2.12365 0.00000 0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 -0.00000 0.00000 0.00000 0.00000 2.14957 A12 1.92835 0.00000 -0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 -0.00000 0.00000 0.00000 0.00000 2.14303 A14 2.21180 -0.00000 -0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 0.00000 -0.00000 0.00000 0.00000 1.95291 A16 1.91093 -0.00000 0.00000 0.00000 0.00000 1.91093 A17 1.85398 -0.00000 -0.00000 0.00000 0.00000 1.85398 A18 1.92479 -0.00000 -0.00000 0.00000 0.00000 1.92479 A19 1.91805 0.00000 0.00000 -0.00000 0.00000 1.91805 A20 1.90135 0.00000 -0.00000 -0.00001 -0.00001 1.90135 A21 1.91807 0.00000 0.00000 -0.00001 -0.00001 1.91806 A22 1.92542 -0.00000 -0.00000 -0.00000 -0.00000 1.92542 A23 1.86601 0.00000 -0.00000 0.00001 0.00001 1.86603 A24 1.91940 0.00000 0.00000 0.00001 0.00001 1.91941 A25 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A26 1.92782 0.00000 0.00000 -0.00000 -0.00000 1.92782 A27 1.93838 0.00000 0.00000 0.00001 0.00001 1.93839 A28 1.92829 -0.00000 -0.00000 -0.00000 -0.00000 1.92828 A29 1.88523 -0.00000 0.00000 0.00000 0.00000 1.88523 A30 1.91051 -0.00000 -0.00000 0.00001 0.00001 1.91051 A31 1.90815 0.00000 -0.00000 -0.00000 -0.00000 1.90815 A32 1.89248 0.00000 -0.00000 -0.00001 -0.00001 1.89247 A33 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91398 A34 1.93145 0.00000 0.00000 0.00001 0.00001 1.93146 A35 1.93000 0.00000 -0.00000 0.00000 -0.00000 1.93000 A36 1.90149 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0.00000 0.00000 2.09142 A55 2.10213 -0.00000 -0.00000 -0.00000 -0.00000 2.10213 A56 2.08959 0.00000 0.00000 0.00000 0.00000 2.08960 A57 2.09402 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A58 2.09750 0.00000 0.00000 0.00000 0.00000 2.09751 A59 2.09166 0.00000 -0.00000 -0.00000 -0.00000 2.09166 A60 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A61 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A62 2.10055 -0.00000 -0.00000 0.00000 -0.00000 2.10055 A63 2.10640 0.00000 0.00000 0.00000 0.00000 2.10640 A64 2.08099 -0.00000 -0.00000 0.00000 0.00000 2.08100 A65 2.09578 -0.00000 0.00000 -0.00000 -0.00000 2.09578 A66 2.10508 -0.00000 -0.00000 0.00001 0.00001 2.10509 A67 2.13234 0.00000 0.00000 -0.00000 -0.00000 2.13234 A68 2.04530 -0.00000 -0.00000 -0.00000 -0.00000 2.04530 A69 2.09118 0.00000 0.00000 0.00000 0.00000 2.09118 A70 2.09001 -0.00000 -0.00000 0.00000 0.00000 2.09001 A71 2.10194 -0.00000 0.00000 -0.00000 -0.00000 2.10194 A72 2.07174 0.00000 -0.00000 0.00000 0.00000 2.07174 A73 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07410 A74 2.13734 0.00000 0.00000 0.00000 0.00000 2.13734 A75 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 A76 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A77 2.12621 -0.00000 -0.00000 -0.00000 -0.00000 2.12621 A78 2.07805 0.00000 -0.00000 -0.00000 -0.00000 2.07805 A79 2.12719 -0.00000 -0.00000 -0.00000 -0.00000 2.12719 A80 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A81 2.07980 0.00000 0.00000 0.00000 0.00000 2.07980 A82 2.05327 -0.00000 -0.00000 -0.00000 -0.00000 2.05326 A83 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A84 3.13950 0.00000 0.00000 0.00001 0.00001 3.13951 A85 3.14453 -0.00000 -0.00000 -0.00000 -0.00000 3.14453 D1 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D2 3.12333 0.00000 0.00000 0.00003 0.00003 3.12336 D3 0.00786 -0.00000 -0.00000 -0.00001 -0.00001 0.00785 D4 -3.11158 -0.00000 -0.00000 -0.00001 -0.00001 -3.11159 D5 1.15828 0.00000 0.00000 0.00003 0.00003 1.15831 D6 -0.96101 -0.00000 0.00000 0.00003 0.00003 -0.96097 D7 -3.05787 -0.00000 0.00000 0.00003 0.00003 -3.05784 D8 0.00897 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D9 3.07335 0.00000 -0.00000 0.00003 0.00002 3.07337 D10 -0.01112 -0.00000 0.00000 -0.00001 -0.00001 -0.01112 D11 3.13155 -0.00000 -0.00000 -0.00003 -0.00003 3.13152 D12 -3.06600 -0.00000 0.00000 -0.00004 -0.00004 -3.06604 D13 0.07666 -0.00000 0.00000 -0.00006 -0.00006 0.07660 D14 -1.59051 -0.00000 -0.00000 -0.00005 -0.00005 -1.59057 D15 2.55320 -0.00000 -0.00000 -0.00005 -0.00006 2.55315 D16 0.50265 0.00000 -0.00000 -0.00005 -0.00005 0.50260 D17 1.45624 -0.00000 -0.00000 -0.00002 -0.00002 1.45622 D18 -0.68323 0.00000 -0.00000 -0.00002 -0.00002 -0.68325 D19 -2.73378 0.00000 -0.00000 -0.00001 -0.00002 -2.73380 D20 -0.00429 -0.00000 0.00000 0.00002 0.00002 -0.00427 D21 3.13073 -0.00000 0.00000 -0.00000 -0.00000 3.13073 D22 -0.00208 0.00000 0.00000 -0.00002 -0.00002 -0.00210 D23 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D24 0.00781 -0.00000 -0.00000 0.00002 0.00002 0.00783 D25 -3.13491 -0.00000 0.00000 0.00004 0.00004 -3.13487 D26 -0.00636 -0.00000 -0.00000 0.00001 0.00001 -0.00635 D27 -3.13030 0.00000 -0.00000 -0.00002 -0.00002 -3.13032 D28 0.01278 -0.00000 -0.00000 -0.00001 -0.00001 0.01276 D29 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D30 0.88829 0.00000 -0.00000 0.00012 0.00012 0.88841 D31 3.01117 -0.00000 -0.00000 0.00011 0.00011 3.01129 D32 -1.15368 0.00000 -0.00000 0.00011 0.00011 -1.15357 D33 3.01985 0.00000 -0.00000 0.00012 0.00012 3.01997 D34 -1.14045 -0.00000 -0.00000 0.00012 0.00011 -1.14034 D35 0.97788 -0.00000 -0.00000 0.00011 0.00011 0.97799 D36 -1.16693 0.00000 -0.00000 0.00012 0.00011 -1.16681 D37 0.95596 -0.00000 -0.00000 0.00011 0.00011 0.95607 D38 3.07429 -0.00000 -0.00000 0.00011 0.00011 3.07440 D39 -1.01743 0.00000 0.00000 0.00000 0.00000 -1.01743 D40 1.10609 -0.00000 0.00000 0.00001 0.00001 1.10610 D41 -3.10976 -0.00000 0.00000 -0.00000 -0.00000 -3.10976 D42 -3.13593 0.00000 0.00000 0.00001 0.00001 -3.13591 D43 -1.01240 -0.00000 0.00000 0.00002 0.00002 -1.01238 D44 1.05493 -0.00000 0.00000 0.00001 0.00001 1.05494 D45 1.04181 0.00000 -0.00000 0.00001 0.00001 1.04182 D46 -3.11786 -0.00000 -0.00000 0.00003 0.00003 -3.11783 D47 -1.05052 -0.00000 -0.00000 0.00001 0.00001 -1.05051 D48 -0.03146 -0.00000 -0.00000 -0.00002 -0.00002 -0.03148 D49 -3.13954 -0.00000 -0.00000 0.00000 0.00000 -3.13954 D50 2.04319 -0.00000 -0.00000 -0.00003 -0.00003 2.04316 D51 -1.06490 -0.00000 -0.00000 -0.00000 -0.00000 -1.06490 D52 -2.12678 0.00000 -0.00000 -0.00002 -0.00002 -2.12681 D53 1.04832 0.00000 -0.00000 0.00000 0.00000 1.04832 D54 0.99091 -0.00000 -0.00000 -0.00001 -0.00001 0.99090 D55 3.08910 -0.00000 -0.00000 -0.00001 -0.00001 3.08909 D56 -1.09656 -0.00000 -0.00000 -0.00000 -0.00000 -1.09656 D57 -1.14297 -0.00000 -0.00000 -0.00001 -0.00001 -1.14298 D58 0.95522 -0.00000 -0.00000 -0.00001 -0.00001 0.95521 D59 3.05275 -0.00000 -0.00000 -0.00001 -0.00001 3.05274 D60 3.06954 0.00000 0.00000 -0.00000 -0.00000 3.06954 D61 -1.11545 0.00000 0.00000 0.00000 0.00000 -1.11545 D62 0.98208 0.00000 -0.00000 0.00000 0.00000 0.98208 D63 2.39220 -0.00000 -0.00000 -0.00004 -0.00004 2.39216 D64 -0.76856 -0.00000 -0.00000 -0.00001 -0.00001 -0.76857 D65 -1.75108 0.00000 -0.00000 -0.00002 -0.00003 -1.75110 D66 1.37134 0.00000 -0.00000 0.00000 0.00000 1.37135 D67 0.32930 -0.00000 -0.00000 -0.00003 -0.00003 0.32926 D68 -2.83147 -0.00000 -0.00000 -0.00000 -0.00000 -2.83147 D69 -0.01316 0.00000 0.00000 0.00002 0.00002 -0.01314 D70 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D71 3.10428 0.00000 0.00000 0.00002 0.00002 3.10430 D72 -0.02529 -0.00000 0.00000 0.00000 0.00000 -0.02529 D73 2.85370 -0.00000 -0.00000 -0.00004 -0.00004 2.85366 D74 -0.28886 -0.00000 -0.00000 -0.00005 -0.00005 -0.28891 D75 -0.30049 -0.00000 -0.00000 -0.00003 -0.00003 -0.30052 D76 2.84014 -0.00000 -0.00000 -0.00003 -0.00004 2.84010 D77 3.12811 -0.00000 -0.00000 -0.00001 -0.00001 3.12810 D78 -0.03432 -0.00000 0.00000 -0.00000 -0.00000 -0.03432 D79 -0.01253 0.00000 -0.00000 -0.00000 -0.00000 -0.01253 D80 3.10822 0.00000 0.00000 0.00001 0.00001 3.10823 D81 -3.13129 0.00000 0.00000 0.00000 0.00001 -3.13129 D82 0.00514 0.00000 0.00000 0.00002 0.00002 0.00516 D83 0.00936 0.00000 0.00000 -0.00000 -0.00000 0.00936 D84 -3.13739 -0.00000 0.00000 0.00001 0.00001 -3.13738 D85 0.00666 -0.00000 -0.00000 0.00000 0.00000 0.00667 D86 3.13845 -0.00000 0.00000 0.00001 0.00001 3.13846 D87 -3.11430 -0.00000 -0.00000 -0.00001 -0.00001 -3.11430 D88 0.01749 -0.00000 -0.00000 -0.00000 -0.00000 0.01749 D89 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D90 0.00250 0.00000 0.00000 -0.00000 -0.00000 0.00250 D91 0.00926 0.00000 -0.00000 0.00000 0.00000 0.00926 D92 -3.12936 -0.00000 -0.00000 -0.00000 -0.00000 -3.12936 D93 3.13895 -0.00000 -0.00000 -0.00001 -0.00001 3.13894 D94 -0.00106 -0.00000 -0.00000 -0.00001 -0.00001 -0.00107 D95 -0.00562 0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D96 3.13755 0.00000 0.00000 -0.00000 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-0.00000 0.00001 0.00001 -0.00176 D115 -0.00148 0.00000 0.00000 0.00001 0.00001 -0.00147 D116 3.13816 0.00000 -0.00000 0.00001 0.00001 3.13817 D117 -0.00055 0.00000 -0.00000 0.00000 0.00000 -0.00055 D118 3.14123 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00162 0.00000 -0.00000 0.00000 0.00000 0.00162 D121 3.13450 0.00000 -0.00000 -0.00000 -0.00000 3.13450 D122 0.00165 -0.00000 -0.00000 -0.00001 -0.00001 0.00164 D123 -0.00727 0.00000 -0.00000 -0.00000 -0.00000 -0.00727 D124 -3.14012 -0.00000 0.00000 -0.00001 -0.00001 -3.14012 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000477 0.000006 NO RMS Displacement 0.000098 0.000004 NO Predicted change in Energy=-1.858773D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003724 7.876465 6.631065 2 9 0 -2.036999 10.798979 2.860069 3 9 0 2.342078 9.517178 -0.057495 4 8 0 1.068446 8.393964 4.422449 5 7 0 1.132563 11.116148 5.112502 6 7 0 2.111768 10.809851 5.992353 7 7 0 2.806301 12.410120 4.556544 8 7 0 -0.505587 7.375445 6.475050 9 7 0 3.789856 4.382457 12.017795 10 6 0 3.088138 11.611837 5.619735 11 6 0 1.571609 12.064900 4.262878 12 6 0 -0.112454 10.386908 5.120512 13 6 0 -0.073861 9.166345 4.164626 14 6 0 -1.363289 8.304978 4.347136 15 6 0 -1.347242 7.085094 3.417954 16 6 0 -1.492522 7.846411 5.774482 17 6 0 -2.215675 7.206414 8.006607 18 6 0 -0.890195 7.013049 7.750656 19 6 0 3.003212 4.831695 11.298688 20 6 0 0.112395 6.461171 8.677402 21 6 0 -0.129324 6.399434 10.053020 22 6 0 0.812296 5.864641 10.914053 23 6 0 2.024223 5.386401 10.408593 24 6 0 2.280131 5.453402 9.037219 25 6 0 1.330305 5.986854 8.182896 26 6 0 0.038783 9.658116 2.727483 27 6 0 1.155013 9.346391 1.957309 28 6 0 1.257136 9.832218 0.665190 29 6 0 0.283185 10.631495 0.093138 30 6 0 -0.835642 10.950848 0.852108 31 6 0 -0.934566 10.461794 2.140610 32 1 0 4.037404 11.627781 6.135560 33 1 0 0.962215 12.462187 3.463807 34 1 0 0.964560 8.014097 5.312965 35 1 0 -2.224881 8.931454 4.106387 36 1 0 -2.763553 6.975366 8.907147 37 1 0 -1.054893 6.790396 10.460668 38 1 0 0.620371 5.822142 11.979946 39 1 0 3.222232 5.085409 8.647575 40 1 0 1.524114 6.036013 7.118583 41 1 0 1.941991 8.734670 2.376184 42 1 0 0.407215 10.991474 -0.920708 43 1 0 -1.632902 11.572260 0.462533 44 1 0 -0.928023 11.056515 4.845807 45 1 0 -0.261468 10.050252 6.145893 46 1 0 -0.449635 6.493815 3.603930 47 1 0 -2.225863 6.459149 3.588451 48 1 0 -1.344601 7.399032 2.372608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867860 0.000000 3 F 8.718164 5.415857 0.000000 4 O 4.661369 4.227164 4.790997 0.000000 5 N 5.469045 3.901304 5.545133 2.809015 0.000000 6 N 5.931355 5.198422 6.190695 3.064250 1.351591 7 N 7.655983 5.378788 5.465709 4.378086 2.187431 8 N 2.552656 5.209020 7.441126 2.779951 4.304988 9 N 9.347603 12.609041 13.201290 9.010413 10.004342 10 C 7.217104 5.877374 6.097143 3.983385 2.080208 11 C 6.639652 4.073387 5.074459 3.708693 1.347128 12 C 4.116253 2.997211 5.795940 2.419430 1.442887 13 C 4.041190 2.867276 4.877105 1.402823 2.481060 14 C 2.844466 2.980820 5.882172 2.434528 3.836371 15 C 3.700579 3.818369 5.621821 2.925355 5.026960 16 C 1.737346 4.184246 7.176878 2.947264 4.245052 17 C 1.721076 6.278957 9.546858 5.004190 5.905300 18 C 2.542828 6.290171 8.813936 4.101239 5.280798 19 C 8.193937 11.498803 12.302591 7.982214 9.014575 20 C 3.987574 7.568211 9.518881 4.770151 5.951307 21 C 4.706758 8.644869 10.865113 6.092301 6.946112 22 C 6.078934 9.865740 11.664310 6.971658 7.831915 23 C 6.763904 10.137541 11.256259 6.767043 7.853257 24 C 6.291259 9.239588 9.961524 5.604569 6.984770 25 C 4.976205 7.926397 9.021692 4.472551 5.981310 26 C 5.260142 2.372345 3.616785 2.351849 3.001754 27 C 6.426491 3.621316 2.344723 2.644149 3.617704 28 C 7.587593 4.074733 1.341128 4.027552 4.630613 29 C 7.819109 3.614860 2.345939 4.936204 5.113741 30 C 6.895561 2.344831 3.602873 4.786496 4.695967 31 C 5.579384 1.358924 4.057137 3.673522 3.678769 32 H 7.993459 6.950836 6.758898 4.712433 3.121940 33 H 6.840252 3.482247 4.793399 4.180995 2.135190 34 H 4.183732 4.773009 5.744446 0.973710 3.113057 35 H 2.844926 2.253054 6.207906 3.351834 4.130083 36 H 2.459718 7.191318 10.625116 6.067055 6.835578 37 H 4.432081 8.648836 11.384485 6.598491 7.218031 38 H 6.779737 10.723930 12.708956 7.995674 8.686232 39 H 7.114692 9.685020 9.807828 5.782475 7.296113 40 H 4.911848 7.314527 8.017710 3.610638 5.475896 41 H 6.580322 4.508645 2.587505 2.250858 3.716725 42 H 8.852518 4.506164 2.581158 5.977759 6.077935 43 H 7.320440 2.551360 4.504914 5.751502 5.429369 44 H 4.196237 2.288954 6.091427 3.354742 2.078629 45 H 3.532805 3.809166 6.748678 2.735365 2.036506 46 H 4.195074 4.648385 5.508214 2.566147 5.113228 47 H 3.445483 4.404581 6.596253 3.910439 5.940488 48 H 4.595116 3.503808 4.897300 3.318815 5.240259 6 7 8 9 10 6 N 0.000000 7 N 2.259377 0.000000 8 N 4.344961 6.324335 0.000000 9 N 8.968462 11.003682 7.624357 0.000000 10 C 1.317317 1.359067 5.620804 9.679437 0.000000 11 C 2.204088 1.315250 5.585645 11.139088 2.084752 12 C 2.426140 3.595912 3.325392 9.942533 3.463159 13 C 3.289175 4.355572 2.954957 9.974275 4.253941 14 C 4.588807 5.855043 2.475420 10.038929 5.689467 15 C 5.697903 6.848666 3.184105 10.375514 6.709087 16 C 4.671226 6.386760 1.298709 8.881523 5.931680 17 C 5.980698 8.012599 2.301878 7.754403 7.296256 18 C 5.149672 7.279754 1.380733 6.857942 6.443354 19 C 8.043022 10.145334 6.484583 1.156607 8.844661 20 C 5.487986 7.721955 2.463362 5.385443 6.688328 21 C 6.400257 8.657800 3.727740 4.825817 7.561430 22 C 7.096962 9.340090 4.870739 3.504423 8.138767 23 C 6.994616 9.175552 5.082224 2.591311 7.925978 24 C 6.163692 8.291516 4.244901 3.508564 7.089316 25 C 5.354480 7.522456 2.866256 4.830107 6.426523 26 C 4.035237 4.310238 4.421672 11.323119 4.634729 27 C 4.397576 4.343871 5.201173 11.523732 4.720443 28 C 5.483140 4.918143 6.549610 12.845085 5.573790 29 C 6.178694 5.426934 7.207830 13.912032 6.274720 30 C 5.926991 5.395931 6.671575 13.755419 6.209929 31 C 4.923131 4.860741 5.338252 12.523469 5.441421 32 H 2.097043 2.149641 6.231883 9.335774 1.080478 33 H 3.231909 2.144165 6.090728 12.101583 3.144944 34 H 3.097401 4.825889 1.979810 8.131780 4.188964 35 H 5.088395 6.133234 3.314770 10.929813 6.140264 36 H 6.853325 8.915581 3.342690 7.703666 8.157588 37 H 6.793350 9.019357 4.065608 5.629779 7.990346 38 H 7.934279 10.163004 5.829616 3.481345 8.947778 39 H 6.407228 8.400055 4.884748 3.489229 7.195836 40 H 4.939966 6.988368 2.515531 5.645362 5.981850 41 H 4.172754 4.360039 4.963752 10.738576 4.484682 42 H 7.122422 6.145605 8.282880 14.917312 7.095745 43 H 6.721810 6.096676 7.418521 14.650039 6.991890 44 H 3.258180 3.982599 4.047611 10.873768 4.127578 45 H 2.496561 4.184044 2.706017 9.111331 3.732995 46 H 5.558194 6.819917 3.003953 9.655270 6.540143 47 H 6.597150 7.853276 3.483016 10.561977 7.675605 48 H 6.056627 6.863715 4.187425 11.335431 6.923925 11 12 13 14 15 11 C 0.000000 12 C 2.527303 0.000000 13 C 3.334493 1.550800 0.000000 14 C 4.770507 2.548947 1.561374 0.000000 15 C 5.833700 3.914765 2.551593 1.533543 0.000000 16 C 5.428581 2.964184 2.519219 1.504760 2.480713 17 C 7.208600 4.782115 4.815550 3.914733 4.671684 18 C 6.614096 4.348041 4.261771 3.671083 4.357337 19 C 10.191730 8.873422 8.896764 8.913703 9.279559 20 C 7.281421 5.302210 5.264770 4.932390 5.493779 21 C 8.277465 6.342702 6.506310 6.140919 6.780676 22 C 9.124577 7.407509 7.565798 7.335723 7.895861 23 C 9.087190 7.585135 7.594542 7.532238 7.944896 24 C 8.185856 6.738289 6.562728 6.588087 6.884504 25 C 7.236533 5.551596 5.312941 5.228978 5.574950 26 C 3.240309 2.506112 1.523124 2.533785 3.003042 27 C 3.588801 3.563004 2.532745 3.624591 3.675355 28 C 4.245836 4.693970 3.802761 4.770305 4.680512 29 C 4.593627 5.048845 4.341792 5.120552 5.127344 30 C 4.320800 4.365810 3.838949 4.415230 4.667907 31 C 3.654433 3.092133 2.552575 3.115190 3.633732 32 H 3.127004 4.448754 5.181288 6.588396 7.550881 33 H 1.080608 2.864676 3.525220 4.844649 5.852250 34 H 4.228498 2.612896 1.929942 2.536990 3.130263 35 H 4.925069 2.758467 2.164590 1.092141 2.157137 36 H 8.140407 5.745046 5.875912 4.952001 5.670028 37 H 8.551696 6.506947 6.800566 6.305898 7.054937 38 H 9.971461 8.271999 8.529062 8.267961 8.875487 39 H 8.406153 7.187920 6.900370 7.063031 7.226879 40 H 6.671191 5.059736 4.591118 4.600676 4.799991 41 H 3.845417 3.805519 2.729199 3.872230 3.824323 42 H 5.420113 6.093594 5.424311 6.172691 6.096057 43 H 4.995418 5.041189 4.682363 5.083105 5.380592 44 H 2.757681 1.090407 2.183195 2.830033 4.241073 45 H 3.311303 1.089472 2.177592 2.737794 4.172855 46 H 5.962938 4.191645 2.756448 2.160424 1.090824 47 H 6.804417 4.716036 3.505995 2.174102 1.092177 48 H 5.817880 4.242236 2.819487 2.172521 1.091472 16 17 18 19 20 16 C 0.000000 17 C 2.432062 0.000000 18 C 2.227678 1.363744 0.000000 19 C 7.734144 6.611646 5.701356 0.000000 20 C 3.594661 2.534810 1.472622 4.228848 0.000000 21 C 4.717832 3.031813 2.501266 3.717831 1.398058 22 C 5.971163 4.407064 3.771525 2.452556 2.418330 23 C 6.316180 5.201801 4.266668 1.434707 2.794145 24 C 5.532165 4.934317 3.760148 2.454303 2.417467 25 C 4.150513 3.753982 2.484055 3.720372 1.397432 26 C 3.861525 6.242001 5.752534 10.273642 6.754806 27 C 4.881618 7.248106 6.571927 10.538485 7.387231 28 C 6.132611 8.535319 7.922283 11.879616 8.767550 29 C 6.571720 8.977665 8.550295 12.907384 9.545174 30 C 5.856517 8.192199 7.943500 12.700860 9.071449 31 C 4.511825 6.829982 6.585470 11.448776 7.735034 32 H 6.708891 7.883546 6.941579 8.597338 6.968537 33 H 5.715798 7.639318 7.176462 11.125441 7.994746 34 H 2.505667 4.245227 3.222506 7.079029 3.802262 35 H 2.120427 4.264688 4.329245 9.791331 5.697309 36 H 3.491107 1.079132 2.201900 6.600785 2.930573 37 H 4.823590 2.746434 2.724127 4.583340 2.156615 38 H 6.860741 5.074130 4.646178 2.668900 3.401941 39 H 6.173062 5.871996 4.629506 2.672216 3.400691 40 H 3.766197 4.018015 2.680113 4.594713 2.145606 41 H 4.912567 7.164037 6.314286 9.796452 6.944175 42 H 7.637146 10.045057 9.628275 13.928234 10.617639 43 H 6.489874 8.735747 8.628716 13.577592 9.831244 44 H 3.389080 5.145093 4.978875 9.789926 6.072954 45 H 2.551540 3.920280 3.492157 8.027625 4.407925 46 H 2.761961 4.796901 4.202265 8.596167 5.104612 47 H 2.690914 4.480916 4.406218 9.457250 5.600435 48 H 3.434352 5.704192 5.410994 10.255223 6.538566 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406332 1.397487 0.000000 24 C 2.780701 2.417884 1.396655 0.000000 25 C 2.407925 2.782533 2.407446 1.384417 0.000000 26 C 8.019399 9.055866 9.010493 7.906708 6.701323 27 C 8.710603 9.615784 9.373433 8.157596 7.076379 28 C 10.091464 10.999034 10.737207 9.503232 8.444411 29 C 10.829578 11.836176 11.702600 10.526017 9.386870 30 C 10.289365 11.394207 11.422273 10.340503 9.114440 31 C 8.930701 10.057765 10.142662 9.109417 7.852639 32 H 7.748789 8.151632 7.827294 7.044898 6.583314 33 H 9.020320 9.952702 9.971192 9.051127 8.020925 34 H 5.125606 6.001294 5.830360 4.707224 3.532702 35 H 6.794478 8.060652 8.386900 7.530278 6.158567 36 H 2.929827 4.248303 5.263264 5.269918 4.273332 37 H 1.084300 2.132833 3.384505 3.864731 3.394568 38 H 2.146707 1.083868 2.151703 3.398590 3.866359 39 H 3.864565 3.398811 2.151048 1.083880 2.146606 40 H 3.387751 3.865443 3.390616 2.142934 1.082932 41 H 8.287188 9.077912 8.702716 7.433065 6.453105 42 H 11.907872 12.903878 12.743023 11.547223 10.429473 43 H 10.999833 12.156898 12.270433 11.237326 9.979046 44 H 7.031457 8.173609 8.474110 7.697731 6.475930 45 H 5.348979 6.434878 6.719115 5.995875 4.816048 46 H 6.457730 7.444880 7.324602 6.168851 4.938839 47 H 6.796300 7.952880 8.107303 7.141750 5.829092 48 H 7.839951 8.942195 8.942970 7.832062 6.550482 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401613 1.384207 0.000000 29 C 2.819037 2.426255 1.383715 0.000000 30 C 2.439837 2.785402 2.380334 1.389171 0.000000 31 C 1.392022 2.375724 2.716024 2.388275 1.381737 32 H 5.611019 5.565132 6.393659 7.183147 7.219395 33 H 3.042649 3.466251 3.851749 3.895372 3.512464 34 H 3.200715 3.615481 4.999298 5.878915 5.635998 35 H 2.748380 4.026710 4.977716 5.028588 4.074097 36 H 7.296471 8.323291 9.605072 10.016819 9.187217 37 H 8.319982 9.150077 10.514254 11.136883 10.472910 38 H 10.032997 10.637642 12.021227 12.827306 12.339059 39 H 8.129667 8.196890 9.492748 10.610158 10.565937 40 H 5.882822 6.142766 7.491911 8.486179 8.306188 41 H 2.144380 1.081199 2.145026 3.400276 3.866458 42 H 3.901651 3.398306 2.140400 1.082983 2.165461 43 H 3.404185 3.867987 3.379516 2.166306 1.083303 44 H 2.716161 3.950568 4.873539 4.922959 3.996164 45 H 3.453904 4.477284 5.691380 6.104944 5.400455 46 H 3.319565 3.663802 4.763843 5.475681 5.252301 47 H 4.012889 4.735727 5.661654 5.993414 5.440188 48 H 2.672667 3.195740 3.950280 4.277206 3.896968 31 32 33 34 35 31 C 0.000000 32 H 6.483797 0.000000 33 H 3.057810 4.158279 0.000000 34 H 4.434155 4.814326 4.817146 0.000000 35 H 2.805553 7.113644 4.799642 3.531276 0.000000 36 H 7.828563 8.693657 8.580007 5.281660 5.211886 37 H 9.094888 8.248536 9.230060 5.663433 6.806606 38 H 10.988937 8.918431 10.804244 7.026505 8.930634 39 H 9.408776 7.055306 9.294944 4.979350 8.067558 40 H 7.100201 6.208931 7.414097 2.736087 5.613543 41 H 3.363485 5.185918 4.004656 3.177937 4.516099 42 H 3.384170 7.960783 4.657789 6.930663 6.036828 43 H 2.129965 8.021139 4.066232 6.552406 4.538939 44 H 2.769806 5.161905 2.731087 3.613365 2.597011 45 H 4.082244 4.579192 3.808992 2.518499 3.044057 46 H 4.256914 7.273258 6.134690 2.689240 3.057131 47 H 4.448017 8.510642 6.798224 3.945961 2.525976 48 H 3.098784 7.810768 5.669891 3.788962 2.475722 36 37 38 39 40 36 H 0.000000 37 H 2.316712 0.000000 38 H 4.714123 2.460129 0.000000 39 H 6.282431 4.948544 4.291522 0.000000 40 H 4.739771 4.288345 4.949278 2.474888 0.000000 41 H 8.239586 8.838575 10.122340 7.367935 5.472451 42 H 11.080146 12.219760 13.899436 11.591288 9.509692 43 H 9.680977 11.097883 13.068738 11.517225 9.215192 44 H 6.043131 7.052838 8.982880 8.205618 6.031909 45 H 4.831136 5.465662 7.258838 6.560811 4.499838 46 H 5.806051 6.889786 8.470756 6.395669 4.056853 47 H 5.370672 6.979130 8.883919 7.560664 5.167514 48 H 6.700233 8.116100 9.932202 8.098397 5.710658 41 42 43 44 45 41 H 0.000000 42 H 4.279976 0.000000 43 H 4.949125 2.532340 0.000000 44 H 4.441507 5.919441 4.469445 0.000000 45 H 4.560340 7.160299 6.041351 1.774003 0.000000 46 H 3.499810 6.437039 6.087618 4.752825 4.375526 47 H 4.900877 6.914302 6.022198 4.939748 4.826528 48 H 3.547623 5.178845 4.598623 4.434798 4.737069 46 47 48 46 H 0.000000 47 H 1.776633 0.000000 48 H 1.771026 1.771518 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338075 0.0735395 0.0655824 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1360492697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0949424787 Hartrees. 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-44707.chk" B after Tr= 0.000043 0.000025 -0.000030 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000990 -0.000000167 0.000000988 2 9 0.000000248 0.000000365 -0.000000114 3 9 0.000000187 0.000000015 0.000000314 4 8 0.000002180 0.000000179 -0.000003572 5 7 -0.000002955 -0.000000949 -0.000000315 6 7 0.000004056 0.000001419 -0.000000577 7 7 0.000000313 -0.000002943 -0.000001506 8 7 0.000002201 -0.000002486 -0.000000183 9 7 -0.000000025 -0.000000073 0.000000895 10 6 -0.000002113 0.000001135 0.000003952 11 6 0.000000266 0.000000772 0.000001354 12 6 -0.000001148 -0.000000428 -0.000002101 13 6 0.000000444 -0.000001000 0.000001642 14 6 -0.000001413 -0.000001350 0.000000460 15 6 0.000001501 0.000000500 -0.000000588 16 6 0.000000333 0.000000114 0.000000505 17 6 -0.000000542 -0.000000893 -0.000000229 18 6 -0.000001442 0.000002521 -0.000000729 19 6 -0.000000223 0.000000556 -0.000001313 20 6 0.000000445 -0.000001501 0.000000427 21 6 0.000000390 -0.000001333 0.000000612 22 6 0.000001313 -0.000000771 -0.000000523 23 6 -0.000002102 0.000000613 0.000000386 24 6 -0.000000900 0.000000212 0.000000196 25 6 0.000001185 0.000000890 0.000001331 26 6 0.000001495 0.000000356 -0.000000108 27 6 -0.000000884 0.000000578 0.000001148 28 6 0.000000587 -0.000000250 -0.000000157 29 6 -0.000000148 0.000000609 0.000000304 30 6 0.000000805 -0.000000233 -0.000000175 31 6 -0.000000771 -0.000001336 0.000000323 32 1 -0.000000109 0.000000311 0.000000152 33 1 -0.000001067 0.000001433 0.000000475 34 1 -0.000001337 0.000001457 -0.000000535 35 1 -0.000001476 0.000001153 -0.000001531 36 1 0.000000140 -0.000000906 -0.000000547 37 1 -0.000000287 0.000000137 -0.000000556 38 1 0.000000037 -0.000000080 -0.000000476 39 1 -0.000000459 0.000000279 0.000000371 40 1 -0.000000251 -0.000000256 -0.000000088 41 1 0.000000903 -0.000000452 0.000000874 42 1 0.000000403 0.000000367 -0.000000207 43 1 -0.000000289 0.000000357 -0.000000217 44 1 -0.000000298 0.000000834 -0.000001172 45 1 0.000000219 -0.000000515 0.000000183 46 1 0.000000473 -0.000000133 -0.000000120 47 1 0.000000702 0.000000902 0.000000195 48 1 0.000000405 -0.000000008 0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004056 RMS 0.000001098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003347 RMS 0.000000766 Search for a local minimum. Step number 33 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 DE= 6.34D-10 DEPred=-1.86D-11 R=-3.41D+01 Trust test=-3.41D+01 RLast= 3.96D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00000 0.00061 0.00254 0.00306 0.00517 Eigenvalues --- 0.00778 0.00992 0.01076 0.01437 0.01600 Eigenvalues --- 0.01644 0.01805 0.01947 0.01977 0.02107 Eigenvalues --- 0.02141 0.02178 0.02188 0.02205 0.02212 Eigenvalues --- 0.02222 0.02232 0.02236 0.02261 0.02267 Eigenvalues --- 0.02281 0.02299 0.02303 0.02306 0.02372 Eigenvalues --- 0.02475 0.02565 0.02665 0.03060 0.03766 Eigenvalues --- 0.04574 0.05076 0.05228 0.05501 0.05534 Eigenvalues --- 0.05634 0.05827 0.06300 0.06641 0.06895 Eigenvalues --- 0.07626 0.07802 0.08342 0.09566 0.12621 Eigenvalues --- 0.14533 0.15329 0.15589 0.15874 0.15972 Eigenvalues --- 0.15990 0.15999 0.16004 0.16005 0.16013 Eigenvalues --- 0.16019 0.16074 0.16284 0.17003 0.17843 Eigenvalues --- 0.18321 0.19740 0.20878 0.21974 0.22074 Eigenvalues --- 0.22437 0.22948 0.23195 0.23465 0.23627 Eigenvalues --- 0.23659 0.24246 0.24480 0.24806 0.24822 Eigenvalues --- 0.24918 0.25076 0.25400 0.25900 0.26064 Eigenvalues --- 0.26334 0.28133 0.28867 0.30090 0.31159 Eigenvalues --- 0.31332 0.32889 0.33826 0.34615 0.34683 Eigenvalues --- 0.34794 0.35019 0.35043 0.35361 0.35450 Eigenvalues --- 0.35505 0.35539 0.35594 0.35626 0.35701 Eigenvalues --- 0.35920 0.36025 0.36099 0.36146 0.37248 Eigenvalues --- 0.38508 0.40141 0.40430 0.41967 0.42801 Eigenvalues --- 0.43653 0.45127 0.45818 0.46151 0.46452 Eigenvalues --- 0.46869 0.46986 0.47272 0.47622 0.48149 Eigenvalues --- 0.48597 0.48618 0.49094 0.50476 0.51542 Eigenvalues --- 0.53141 0.53506 0.54104 0.56852 0.57408 Eigenvalues --- 0.62567 0.64483 1.29977 Eigenvalue 1 is 2.10D-06 Eigenvector: D76 D75 D74 D73 D54 1 0.49387 0.47651 0.44356 0.42620 -0.09742 D56 D55 D60 D17 D62 1 -0.09401 -0.09363 -0.09027 -0.08944 -0.08686 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-5.98816304D-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. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.04890 0.64669 0.01769 0.28672 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00001 -0.00000 0.00000 3.28311 R2 3.25236 -0.00000 -0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 -0.00000 -0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 -0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 -0.00000 -0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 -0.00000 -0.00000 0.00000 -0.00000 1.84004 R7 2.55414 0.00000 0.00001 -0.00000 0.00001 2.55414 R8 2.54570 -0.00000 -0.00000 0.00000 -0.00000 2.54570 R9 2.72666 0.00000 -0.00000 -0.00000 -0.00000 2.72666 R10 2.48937 -0.00000 -0.00001 0.00000 -0.00001 2.48936 R11 2.56826 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R12 2.48546 0.00000 -0.00000 -0.00000 -0.00000 2.48546 R13 2.45420 0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 0.00000 0.00000 -0.00000 0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04205 0.00000 0.00000 -0.00000 0.00000 2.04206 R18 2.93059 -0.00000 -0.00000 -0.00000 -0.00000 2.93059 R19 2.06057 0.00000 0.00000 0.00000 0.00000 2.06057 R20 2.05880 0.00000 0.00000 -0.00000 0.00000 2.05881 R21 2.95057 0.00000 0.00000 -0.00000 0.00000 2.95057 R22 2.87829 -0.00000 -0.00000 -0.00000 -0.00000 2.87829 R23 2.89798 -0.00000 -0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 0.00000 0.00001 0.00000 0.00001 2.84359 R25 2.06385 0.00000 0.00001 0.00000 0.00001 2.06386 R26 2.06136 0.00000 0.00000 -0.00000 0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 0.00000 -0.00000 2.06258 R29 2.57710 -0.00000 -0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 -0.00000 -0.00000 -0.00000 -0.00000 2.03926 R31 2.78285 0.00000 0.00000 0.00000 0.00000 2.78286 R32 2.71120 -0.00000 -0.00000 0.00000 0.00000 2.71120 R33 2.64195 0.00000 0.00000 -0.00000 0.00000 2.64195 R34 2.64076 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 -0.00000 -0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 0.00000 -0.00000 0.00000 0.00000 2.04903 R37 2.64087 -0.00000 -0.00001 0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 -0.00000 0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 -0.00000 0.00000 -0.00000 2.63929 R40 2.61617 -0.00000 -0.00000 -0.00000 -0.00000 2.61617 R41 2.04824 -0.00000 -0.00000 0.00000 -0.00000 2.04824 R42 2.04644 0.00000 -0.00000 0.00000 0.00000 2.04645 R43 2.62958 -0.00000 -0.00000 0.00000 -0.00000 2.62958 R44 2.63054 -0.00000 -0.00000 0.00000 0.00000 2.63054 R45 2.61577 0.00000 0.00000 -0.00000 0.00000 2.61577 R46 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R47 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 0.00000 0.00000 -0.00000 0.00000 2.61111 R51 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55984 0.00000 -0.00000 0.00000 -0.00000 1.55984 A2 1.87131 -0.00000 -0.00001 0.00000 -0.00001 1.87129 A3 1.91139 -0.00000 -0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 0.00000 0.00000 -0.00000 0.00000 2.10248 A5 2.26616 0.00000 -0.00000 0.00000 -0.00000 2.26616 A6 1.78736 0.00000 0.00000 0.00000 0.00000 1.78736 A7 1.78766 0.00000 0.00000 0.00000 0.00000 1.78767 A8 1.96260 -0.00000 -0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 -0.00000 -0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A11 2.14957 0.00000 -0.00000 0.00000 -0.00000 2.14956 A12 1.92835 -0.00000 0.00000 -0.00000 0.00000 1.92835 A13 2.14303 0.00000 -0.00000 0.00000 -0.00000 2.14303 A14 2.21180 0.00000 0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 0.00000 0.00000 -0.00000 0.00000 1.95291 A16 1.91093 -0.00000 -0.00000 0.00001 0.00000 1.91094 A17 1.85398 -0.00000 -0.00000 -0.00000 -0.00001 1.85398 A18 1.92479 -0.00000 0.00000 0.00000 0.00000 1.92480 A19 1.91805 -0.00000 -0.00000 -0.00000 -0.00000 1.91805 A20 1.90135 0.00000 0.00001 -0.00000 0.00001 1.90135 A21 1.91806 0.00000 0.00001 -0.00000 0.00001 1.91807 A22 1.92542 0.00000 0.00001 -0.00000 0.00000 1.92542 A23 1.86603 -0.00000 -0.00001 -0.00000 -0.00002 1.86601 A24 1.91941 -0.00000 -0.00001 -0.00000 -0.00001 1.91940 A25 1.90637 0.00000 0.00000 0.00000 0.00001 1.90638 A26 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A27 1.93839 -0.00000 -0.00001 0.00000 -0.00001 1.93838 A28 1.92828 0.00000 0.00000 0.00000 0.00001 1.92829 A29 1.88523 0.00000 -0.00000 0.00000 -0.00000 1.88523 A30 1.91051 -0.00000 -0.00001 -0.00000 -0.00001 1.91051 A31 1.90815 0.00000 0.00000 -0.00000 0.00000 1.90815 A32 1.89247 0.00000 0.00001 -0.00000 0.00001 1.89248 A33 1.91398 0.00000 -0.00000 0.00000 0.00000 1.91399 A34 1.93146 -0.00000 -0.00001 -0.00000 -0.00001 1.93145 A35 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A36 1.90149 0.00000 0.00000 -0.00000 0.00000 1.90149 A37 1.89358 0.00000 0.00000 0.00000 0.00000 1.89358 A38 1.89262 0.00000 0.00000 -0.00000 0.00000 1.89263 A39 1.98376 -0.00000 0.00000 -0.00000 0.00000 1.98376 A40 2.13780 -0.00000 -0.00000 -0.00000 -0.00000 2.13780 A41 2.16148 0.00000 -0.00000 0.00000 0.00000 2.16148 A42 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A43 2.11513 0.00000 0.00000 -0.00000 0.00000 2.11514 A44 2.23918 -0.00000 -0.00000 0.00000 -0.00000 2.23918 A45 1.98987 0.00000 0.00000 0.00000 0.00000 1.98987 A46 2.08302 -0.00000 -0.00000 0.00000 -0.00000 2.08302 A47 2.21023 -0.00000 -0.00000 -0.00000 -0.00000 2.21023 A48 2.11537 0.00000 0.00000 -0.00000 0.00000 2.11537 A49 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A50 2.07588 -0.00000 -0.00000 0.00000 -0.00000 2.07588 A51 2.10804 0.00000 0.00000 -0.00000 0.00000 2.10804 A52 2.09622 -0.00000 -0.00000 0.00000 -0.00000 2.09622 A53 2.07874 0.00000 0.00000 -0.00000 0.00000 2.07874 A54 2.09142 -0.00000 -0.00000 -0.00000 -0.00000 2.09142 A55 2.10213 0.00000 0.00000 -0.00000 0.00000 2.10213 A56 2.08960 -0.00000 -0.00000 0.00000 -0.00000 2.08959 A57 2.09402 0.00000 -0.00000 0.00000 0.00000 2.09402 A58 2.09751 -0.00000 -0.00000 -0.00000 -0.00000 2.09750 A59 2.09166 0.00000 0.00000 -0.00000 0.00000 2.09166 A60 2.09290 0.00000 0.00000 -0.00000 0.00000 2.09290 A61 2.08973 -0.00000 -0.00000 -0.00000 -0.00000 2.08973 A62 2.10055 -0.00000 0.00000 0.00000 0.00000 2.10055 A63 2.10640 -0.00000 -0.00000 -0.00000 -0.00000 2.10640 A64 2.08100 -0.00000 -0.00000 0.00000 -0.00000 2.08100 A65 2.09578 0.00000 0.00000 -0.00000 0.00000 2.09578 A66 2.10509 -0.00000 -0.00000 -0.00000 -0.00001 2.10508 A67 2.13234 0.00000 0.00000 0.00000 0.00001 2.13234 A68 2.04530 0.00000 0.00000 -0.00000 0.00000 2.04530 A69 2.09118 -0.00000 -0.00000 0.00000 -0.00000 2.09118 A70 2.09001 -0.00000 -0.00000 0.00000 -0.00000 2.09001 A71 2.10194 0.00000 0.00000 -0.00000 0.00000 2.10194 A72 2.07174 -0.00000 -0.00000 -0.00000 -0.00000 2.07174 A73 2.07410 0.00000 0.00000 0.00000 0.00000 2.07411 A74 2.13734 -0.00000 -0.00000 -0.00000 -0.00000 2.13734 A75 2.06441 -0.00000 -0.00000 0.00000 0.00000 2.06441 A76 2.09257 -0.00000 -0.00000 -0.00000 -0.00000 2.09257 A77 2.12621 0.00000 0.00000 -0.00000 0.00000 2.12621 A78 2.07805 -0.00000 0.00000 -0.00000 0.00000 2.07805 A79 2.12719 0.00000 0.00000 0.00000 0.00000 2.12719 A80 2.07795 -0.00000 -0.00000 -0.00000 -0.00000 2.07795 A81 2.07980 0.00000 -0.00000 0.00000 0.00000 2.07980 A82 2.05326 0.00000 0.00000 -0.00000 0.00000 2.05327 A83 2.15009 -0.00000 -0.00000 0.00000 -0.00000 2.15009 A84 3.13951 -0.00000 -0.00001 0.00000 -0.00001 3.13951 A85 3.14453 0.00000 0.00000 -0.00000 -0.00000 3.14453 D1 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 D2 3.12336 -0.00000 -0.00002 -0.00001 -0.00003 3.12333 D3 0.00785 0.00000 0.00001 0.00000 0.00001 0.00786 D4 -3.11159 0.00000 0.00001 -0.00000 0.00001 -3.11158 D5 1.15831 -0.00000 -0.00003 0.00000 -0.00003 1.15828 D6 -0.96097 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000477 0.000006 NO RMS Displacement 0.000101 0.000004 NO Predicted change in Energy=-6.961879D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003746 7.876415 6.631059 2 9 0 -2.037016 10.799023 2.860019 3 9 0 2.342023 9.517062 -0.057533 4 8 0 1.068422 8.394016 4.422425 5 7 0 1.132569 11.116124 5.112570 6 7 0 2.111708 10.809738 5.992467 7 7 0 2.806436 12.409976 4.556721 8 7 0 -0.505585 7.375489 6.475047 9 7 0 3.789928 4.382573 12.017777 10 6 0 3.088153 11.611664 5.619922 11 6 0 1.571732 12.064858 4.262986 12 6 0 -0.112492 10.386960 5.120480 13 6 0 -0.073891 9.166389 4.164608 14 6 0 -1.363318 8.305021 4.347138 15 6 0 -1.347269 7.085140 3.417954 16 6 0 -1.492534 7.846439 5.774485 17 6 0 -2.215685 7.206349 8.006584 18 6 0 -0.890195 7.013050 7.750642 19 6 0 3.003273 4.831784 11.298665 20 6 0 0.112407 6.461184 8.677387 21 6 0 -0.129335 6.399375 10.052998 22 6 0 0.812300 5.864605 10.914029 23 6 0 2.024264 5.386460 10.408573 24 6 0 2.280195 5.453532 9.037207 25 6 0 1.330357 5.986964 8.182887 26 6 0 0.038754 9.658135 2.727458 27 6 0 1.154975 9.346369 1.957289 28 6 0 1.257094 9.832149 0.665151 29 6 0 0.283152 10.631424 0.093080 30 6 0 -0.835667 10.950816 0.852046 31 6 0 -0.934593 10.461801 2.140564 32 1 0 4.037394 11.627528 6.135794 33 1 0 0.962399 12.462229 3.463908 34 1 0 0.964551 8.014185 5.312958 35 1 0 -2.224915 8.931497 4.106391 36 1 0 -2.763560 6.975245 8.907111 37 1 0 -1.054934 6.790273 10.460641 38 1 0 0.620360 5.822056 11.979917 39 1 0 3.222326 5.085611 8.647568 40 1 0 1.524181 6.036174 7.118579 41 1 0 1.941946 8.734648 2.376179 42 1 0 0.407183 10.991371 -0.920778 43 1 0 -1.632920 11.572229 0.462457 44 1 0 -0.927998 11.056615 4.845705 45 1 0 -0.261603 10.050318 6.145853 46 1 0 -0.449659 6.493864 3.603925 47 1 0 -2.225888 6.459197 3.588458 48 1 0 -1.344636 7.399082 2.372611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867951 0.000000 3 F 8.718155 5.415858 0.000000 4 O 4.661387 4.227165 4.790961 0.000000 5 N 5.469061 3.901386 5.545245 2.808966 0.000000 6 N 5.931279 5.198486 6.190844 3.064179 1.351593 7 N 7.655996 5.378941 5.465891 4.377975 2.187430 8 N 2.552660 5.209059 7.441089 2.779956 4.304910 9 N 9.347603 12.609070 13.201231 9.010418 10.004207 10 C 7.217044 5.877484 6.097340 3.983286 2.080210 11 C 6.639716 4.073539 5.074594 3.708615 1.347128 12 C 4.116314 2.997211 5.795963 2.419435 1.442886 13 C 4.041220 2.867282 4.877098 1.402822 2.481058 14 C 2.844469 2.980845 5.882153 2.434533 3.836358 15 C 3.700551 3.818372 5.621755 2.925351 5.026942 16 C 1.737348 4.184295 7.176854 2.947271 4.245013 17 C 1.721074 6.279041 9.546836 5.004209 5.905291 18 C 2.542826 6.290229 8.813904 4.101253 5.280740 19 C 8.193937 11.498834 12.302532 7.982218 9.014446 20 C 3.987574 7.568265 9.518844 4.770168 5.951228 21 C 4.706756 8.644946 10.865101 6.092337 6.946075 22 C 6.078932 9.865807 11.664289 6.971688 7.831855 23 C 6.763903 10.137579 11.256208 6.767052 7.853141 24 C 6.291259 9.239602 9.961445 5.604556 6.984610 25 C 4.976208 7.926414 9.021617 4.472536 5.981158 26 C 5.260174 2.372345 3.616784 2.351835 3.001820 27 C 6.426496 3.621316 2.344723 2.644119 3.617781 28 C 7.587603 4.074733 1.341127 4.027522 4.630727 29 C 7.819139 3.614861 2.345941 4.936180 5.113875 30 C 6.895614 2.344832 3.602874 4.786480 4.696098 31 C 5.579441 1.358923 4.057138 3.673512 3.678875 32 H 7.993359 6.950941 6.759116 4.712327 3.121943 33 H 6.840383 3.482446 4.793529 4.180952 2.135191 34 H 4.183748 4.773011 5.744409 0.973709 3.112943 35 H 2.844947 2.253087 6.207904 3.351841 4.130096 36 H 2.459718 7.191416 10.625095 6.067076 6.835587 37 H 4.432073 8.648932 11.384493 6.598537 7.218034 38 H 6.779736 10.724010 12.708949 7.995712 8.686194 39 H 7.114694 9.685013 9.807725 5.782445 7.295915 40 H 4.911852 7.314519 8.017607 3.610593 5.475704 41 H 6.580307 4.508645 2.587506 2.250821 3.716766 42 H 8.852549 4.506165 2.581160 5.977734 6.078078 43 H 7.320509 2.551361 4.504917 5.751490 5.429504 44 H 4.196414 2.288935 6.091387 3.354742 2.078628 45 H 3.532793 3.809115 6.748720 2.735417 2.036500 46 H 4.195039 4.648386 5.508129 2.566143 5.113193 47 H 3.445431 4.404587 6.596180 3.910435 5.940465 48 H 4.595093 3.503792 4.897233 3.318807 5.240260 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344788 6.324202 0.000000 9 N 8.968235 11.003354 7.624358 0.000000 10 C 1.317314 1.359067 5.620620 9.679090 0.000000 11 C 2.204088 1.315250 5.585575 11.138881 2.084753 12 C 2.426143 3.595909 3.325408 9.942547 3.463159 13 C 3.289151 4.355560 2.954964 9.974279 4.253920 14 C 4.588739 5.855035 2.475426 10.038937 5.689417 15 C 5.697830 6.848645 3.184109 10.375529 6.709027 16 C 4.671105 6.386702 1.298711 8.881524 5.931568 17 C 5.980587 8.012552 2.301881 7.754404 7.296139 18 C 5.149509 7.279631 1.380735 6.857944 6.443172 19 C 8.042796 10.145025 6.484582 1.156607 8.844325 20 C 5.487798 7.721775 2.463365 5.385442 6.688093 21 C 6.400117 8.657664 3.727747 4.825813 7.561240 22 C 7.096800 9.339904 4.870744 3.504419 8.138535 23 C 6.994397 9.175279 5.082224 2.591312 7.925667 24 C 6.163423 8.291188 4.244897 3.508567 7.088951 25 C 5.354214 7.522165 2.866252 4.830108 6.426187 26 C 4.035296 4.310325 4.421674 11.323113 4.634810 27 C 4.397664 4.343969 5.201151 11.523700 4.720553 28 C 5.483278 4.918330 6.549589 12.845047 5.573976 29 C 6.178849 5.427182 7.207824 13.912009 6.274941 30 C 5.927128 5.396172 6.671586 13.755416 6.210130 31 C 4.923227 4.860916 5.338269 12.523476 5.441563 32 H 2.097042 2.149640 6.231660 9.335327 1.080479 33 H 3.231910 2.144165 6.090720 12.101423 3.144946 34 H 3.097228 4.825704 1.979819 8.131787 4.188767 35 H 5.088357 6.133279 3.314784 10.929825 6.140258 36 H 6.853228 8.915551 3.342691 7.703662 8.157483 37 H 6.793255 9.019285 4.065614 5.629776 7.990215 38 H 7.934145 10.162847 5.829622 3.481337 8.947575 39 H 6.406923 8.399661 4.884742 3.489232 7.195415 40 H 4.939660 6.988036 2.515522 5.645365 5.981477 41 H 4.172811 4.360062 4.963712 10.738529 4.484738 42 H 7.122594 6.145881 8.282872 14.917284 7.095993 43 H 6.721952 6.096942 7.418541 14.650046 6.992105 44 H 3.258194 3.982600 4.047701 10.873835 4.127586 45 H 2.496568 4.184040 2.706032 9.111406 3.732997 46 H 5.558103 6.819851 3.003953 9.655286 6.540048 47 H 6.597061 7.853254 3.483020 10.561999 7.675532 48 H 6.056588 6.863731 4.187427 11.335445 6.923908 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334499 1.550799 0.000000 14 C 4.770533 2.548941 1.561376 0.000000 15 C 5.833716 3.914752 2.551583 1.533541 0.000000 16 C 5.428574 2.964201 2.519229 1.504763 2.480709 17 C 7.208617 4.782186 4.815580 3.914735 4.671655 18 C 6.614045 4.348085 4.261791 3.671086 4.357327 19 C 10.191538 8.873440 8.896769 8.913709 9.279570 20 C 7.281327 5.302253 5.264790 4.932399 5.493779 21 C 8.277413 6.342780 6.506349 6.140932 6.780667 22 C 9.124486 7.407573 7.565830 7.335734 7.895858 23 C 9.087025 7.585160 7.594552 7.532244 7.944904 24 C 8.185642 6.738280 6.562717 6.588090 6.884522 25 C 7.236344 5.551587 5.312929 5.228981 5.574967 26 C 3.240400 2.506116 1.523123 2.533789 3.003023 27 C 3.588888 3.563016 2.532738 3.624581 3.675312 28 C 4.245987 4.693990 3.802757 4.770294 4.680458 29 C 4.593832 5.048866 4.341791 5.120549 5.127298 30 C 4.321015 4.365827 3.838952 4.415237 4.667877 31 C 3.654605 3.092144 2.552578 3.115201 3.633712 32 H 3.127004 4.448755 5.181259 6.588326 7.550797 33 H 1.080609 2.864675 3.525258 4.844733 5.852330 34 H 4.228364 2.612878 1.929933 2.537000 3.130283 35 H 4.925140 2.758457 2.164594 1.092145 2.157138 36 H 8.140443 5.745132 5.875948 4.952003 5.669991 37 H 8.551698 6.507048 6.800618 6.305908 7.054916 38 H 9.971394 8.272079 8.529103 8.267975 8.875480 39 H 8.405885 7.187883 6.900342 7.063032 7.226906 40 H 6.670960 5.059688 4.591081 4.600674 4.800018 41 H 3.845439 3.805527 2.729190 3.872212 3.824278 42 H 5.420328 6.093617 5.424310 6.172689 6.096009 43 H 4.995648 5.041204 4.682367 5.083117 5.380569 44 H 2.757674 1.090408 2.183196 2.830078 4.241093 45 H 3.311295 1.089473 2.177590 2.737739 4.172814 46 H 5.962916 4.191637 2.756439 2.160423 1.090824 47 H 6.804436 4.716022 3.505984 2.174095 1.092176 48 H 5.817920 4.242215 2.819472 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227678 1.363743 0.000000 19 C 7.734144 6.611647 5.701357 0.000000 20 C 3.594664 2.534810 1.472624 4.228847 0.000000 21 C 4.717837 3.031811 2.501269 3.717830 1.398058 22 C 5.971167 4.407063 3.771529 2.452555 2.418330 23 C 6.316181 5.201800 4.266669 1.434708 2.794143 24 C 5.532165 4.934318 3.760148 2.454303 2.417465 25 C 4.150513 3.753984 2.484057 3.720371 1.397432 26 C 3.861536 6.242029 5.752547 10.273637 6.754819 27 C 4.881606 7.248103 6.571913 10.538453 7.387216 28 C 6.132601 8.535318 7.922269 11.879579 8.767533 29 C 6.571724 8.977687 8.550300 12.907362 9.545175 30 C 5.856538 8.192246 7.943526 12.700860 9.071472 31 C 4.511851 6.830033 6.585502 11.448785 7.735063 32 H 6.708746 7.883380 6.941345 8.596905 6.968237 33 H 5.715853 7.639398 7.176472 11.125298 7.994710 34 H 2.505676 4.245247 3.222523 7.079036 3.802281 35 H 2.120441 4.264707 4.329259 9.791343 5.697327 36 H 3.491108 1.079132 2.201896 6.600782 2.930566 37 H 4.823592 2.746427 2.724126 4.583340 2.156613 38 H 6.860746 5.074130 4.646182 2.668898 3.401941 39 H 6.173061 5.871997 4.629506 2.672214 3.400689 40 H 3.766195 4.018018 2.680113 4.594713 2.145606 41 H 4.912540 7.164011 6.314251 9.796403 6.944139 42 H 7.637150 10.045079 9.628278 13.928207 10.617638 43 H 6.489904 8.735809 8.628754 13.577602 9.831277 44 H 3.389183 5.145274 4.979007 9.790000 6.073073 45 H 2.551507 3.920321 3.492202 8.027701 4.407996 46 H 2.761952 4.796862 4.202248 8.596177 5.104606 47 H 2.690904 4.480868 4.406201 9.457266 5.600431 48 H 3.434349 5.704168 5.410985 10.255231 6.538565 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417882 1.396654 0.000000 25 C 2.407924 2.782533 2.407445 1.384415 0.000000 26 C 8.019433 9.055892 9.010493 7.906686 6.701301 27 C 8.710611 9.615783 9.373406 8.157545 7.076329 28 C 10.091471 10.999033 10.737177 9.503176 8.444357 29 C 10.829605 11.836194 11.702585 10.525975 9.386832 30 C 10.289414 11.394245 11.422279 10.340483 9.114423 31 C 8.930754 10.057809 10.142677 9.109407 7.852632 32 H 7.748529 8.151321 7.826893 7.044443 6.582902 33 H 9.020321 9.952661 9.971080 9.050971 8.020799 34 H 5.125639 6.001322 5.830371 4.707217 3.532695 35 H 6.794501 8.060672 8.386913 7.530286 6.158576 36 H 2.929817 4.248296 5.263258 5.269914 4.273331 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146708 1.083868 2.151700 3.398588 3.866358 39 H 3.864562 3.398808 2.151046 1.083880 2.146605 40 H 3.387750 3.865443 3.390615 2.142933 1.082932 41 H 8.287174 9.077892 8.702671 7.432996 6.453035 42 H 11.907898 12.903894 12.743004 11.547177 10.429432 43 H 10.999894 12.156949 12.270450 11.237315 9.979040 44 H 7.031618 8.173748 8.474197 7.697775 6.475980 45 H 5.349081 6.434979 6.719192 5.995924 4.816086 46 H 6.457715 7.444872 7.324607 6.168869 4.938856 47 H 6.796278 7.952868 8.107313 7.141779 5.829121 48 H 7.839944 8.942193 8.942976 7.832076 6.550494 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383716 0.000000 30 C 2.439837 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611095 5.565243 6.393856 7.183380 7.219602 33 H 3.042766 3.466349 3.851910 3.895601 3.512724 34 H 3.200700 3.615452 4.999268 5.878892 5.635984 35 H 2.748392 4.026713 4.977720 5.028599 4.074116 36 H 7.296504 8.323291 9.605075 10.016848 9.187274 37 H 8.320031 9.150100 10.514281 11.136931 10.472979 38 H 10.033034 10.637653 12.021239 12.827338 12.339112 39 H 8.129625 8.196818 9.492667 10.610091 10.565893 40 H 5.882775 6.142688 7.491828 8.486113 8.306144 41 H 2.144380 1.081201 2.145028 3.400279 3.866460 42 H 3.901651 3.398307 2.140400 1.082983 2.165462 43 H 3.404185 3.867988 3.379519 2.166307 1.083304 44 H 2.716123 3.950527 4.873497 4.922917 3.996126 45 H 3.453903 4.477310 5.691408 6.104957 5.400447 46 H 3.319541 3.663747 4.763774 5.475623 5.252263 47 H 4.012870 4.735684 5.661598 5.993365 5.440157 48 H 2.672640 3.195696 3.950219 4.277147 3.896920 31 32 33 34 35 31 C 0.000000 32 H 6.483937 0.000000 33 H 3.058028 4.158280 0.000000 34 H 4.434146 4.814112 4.817062 0.000000 35 H 2.805572 7.113619 4.799773 3.531283 0.000000 36 H 7.828624 8.693498 8.580106 5.281680 5.211907 37 H 9.094959 8.248341 9.230113 5.663472 6.806629 38 H 10.988993 8.918150 10.804226 7.026538 8.930657 39 H 9.408745 7.054787 9.294734 4.979329 8.067563 40 H 7.100167 6.208490 7.413933 2.736052 5.613546 41 H 3.363487 5.185977 4.004688 3.177898 4.516095 42 H 3.384171 7.961051 4.658021 6.930639 6.036840 43 H 2.129966 8.021363 4.066508 6.552396 4.538962 44 H 2.769772 5.161917 2.731065 3.613370 2.597057 45 H 4.082226 4.579199 3.808979 2.518532 3.043971 46 H 4.256890 7.273136 6.134729 2.689267 3.057133 47 H 4.447997 8.510538 6.798315 3.945983 2.525970 48 H 3.098746 7.810733 5.669992 3.788976 2.475719 36 37 38 39 40 36 H 0.000000 37 H 2.316695 0.000000 38 H 4.714117 2.460133 0.000000 39 H 6.282429 4.948541 4.291518 0.000000 40 H 4.739771 4.288342 4.949277 2.474888 0.000000 41 H 8.239560 8.838575 10.122329 7.367846 5.472353 42 H 11.080175 12.219807 13.899467 11.591215 9.509622 43 H 9.681053 11.097966 13.068804 11.517190 9.215159 44 H 6.043334 7.053035 8.983040 8.205622 6.031913 45 H 4.831191 5.465772 7.258950 6.560842 4.499842 46 H 5.806001 6.889758 8.470744 6.395700 4.056885 47 H 5.370612 6.979086 8.883898 7.560711 5.167564 48 H 6.700200 8.116083 9.932198 8.098418 5.710678 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949128 2.532342 0.000000 44 H 4.441471 5.919399 4.469410 0.000000 45 H 4.560378 7.160316 6.041333 1.774007 0.000000 46 H 3.499750 6.436978 6.087587 4.752844 4.375514 47 H 4.900830 6.914251 6.022175 4.939781 4.826472 48 H 3.547586 5.178785 4.598582 4.434786 4.737021 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338051 0.0735402 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1350055622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0938989966 Hartrees. 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-44707.chk" B after Tr= -0.000028 -0.000030 0.000034 Rot= 1.000000 0.000001 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000596 -0.000000207 -0.000000520 2 9 -0.000000084 -0.000000310 0.000000128 3 9 0.000000450 0.000000354 0.000000099 4 8 -0.000000247 -0.000000371 0.000000407 5 7 -0.000000527 0.000000238 -0.000001031 6 7 -0.000000064 0.000000506 0.000000631 7 7 0.000000021 0.000000184 -0.000000071 8 7 -0.000000804 -0.000000187 -0.000000130 9 7 -0.000000125 -0.000000033 0.000000370 10 6 0.000000088 -0.000000031 0.000000475 11 6 -0.000000549 0.000000570 0.000001074 12 6 0.000000011 -0.000000584 0.000000345 13 6 0.000000184 0.000000080 0.000000320 14 6 0.000000085 0.000000025 -0.000000537 15 6 0.000000129 -0.000000290 -0.000000161 16 6 0.000000947 -0.000000434 0.000000161 17 6 -0.000000163 -0.000000315 0.000000246 18 6 0.000000698 -0.000000002 -0.000000771 19 6 -0.000000615 0.000000523 -0.000000655 20 6 -0.000000035 0.000000040 -0.000000278 21 6 -0.000000262 -0.000000263 -0.000000091 22 6 0.000000325 -0.000000192 -0.000000084 23 6 -0.000000029 -0.000000112 0.000000157 24 6 -0.000000017 -0.000000076 0.000000501 25 6 0.000000003 0.000000023 -0.000000002 26 6 -0.000000095 0.000000442 -0.000000239 27 6 0.000000245 0.000000322 -0.000000095 28 6 -0.000000082 0.000000289 0.000000206 29 6 0.000000510 0.000000062 0.000000018 30 6 0.000000178 -0.000000016 0.000000105 31 6 0.000000580 0.000000006 0.000000193 32 1 -0.000000400 0.000000312 0.000000356 33 1 -0.000000246 -0.000000042 -0.000000007 34 1 0.000000139 0.000000226 -0.000000159 35 1 0.000000141 -0.000000111 -0.000000094 36 1 -0.000000204 -0.000000371 -0.000000238 37 1 -0.000000280 -0.000000300 -0.000000150 38 1 -0.000000286 -0.000000133 -0.000000127 39 1 -0.000000133 0.000000191 0.000000187 40 1 0.000000012 0.000000009 0.000000211 41 1 0.000000122 0.000000242 0.000000128 42 1 0.000000209 0.000000154 0.000000120 43 1 0.000000190 -0.000000071 -0.000000095 44 1 0.000000025 0.000000056 -0.000000404 45 1 -0.000000574 -0.000000031 0.000000053 46 1 0.000000340 -0.000000014 -0.000000159 47 1 0.000000401 -0.000000179 -0.000000276 48 1 0.000000384 -0.000000181 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001074 RMS 0.000000327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000945 RMS 0.000000199 Search for a local minimum. Step number 34 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 DE= -5.89D-10 DEPred=-6.96D-10 R= 8.47D-01 Trust test= 8.47D-01 RLast= 3.81D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00006 0.00209 0.00307 0.00342 0.00508 Eigenvalues --- 0.00693 0.00905 0.01096 0.01297 0.01521 Eigenvalues --- 0.01754 0.01835 0.01919 0.02079 0.02107 Eigenvalues --- 0.02139 0.02153 0.02182 0.02197 0.02206 Eigenvalues --- 0.02219 0.02233 0.02236 0.02260 0.02268 Eigenvalues --- 0.02280 0.02290 0.02300 0.02305 0.02406 Eigenvalues --- 0.02504 0.02604 0.03052 0.03596 0.04115 Eigenvalues --- 0.04630 0.05161 0.05201 0.05385 0.05535 Eigenvalues --- 0.05601 0.05754 0.06177 0.06723 0.06982 Eigenvalues --- 0.07431 0.07720 0.08359 0.09315 0.10933 Eigenvalues --- 0.12791 0.14128 0.15350 0.15793 0.15888 Eigenvalues --- 0.15989 0.15994 0.16003 0.16004 0.16011 Eigenvalues --- 0.16017 0.16046 0.16104 0.16290 0.17682 Eigenvalues --- 0.18362 0.19893 0.20949 0.21921 0.22119 Eigenvalues --- 0.22268 0.22845 0.22998 0.23546 0.23717 Eigenvalues --- 0.23858 0.24299 0.24691 0.24827 0.24899 Eigenvalues --- 0.25056 0.25137 0.25624 0.25794 0.26074 Eigenvalues --- 0.26393 0.27658 0.28893 0.30219 0.31079 Eigenvalues --- 0.32294 0.32823 0.34019 0.34614 0.34690 Eigenvalues --- 0.34801 0.35001 0.35149 0.35407 0.35462 Eigenvalues --- 0.35497 0.35541 0.35592 0.35623 0.35643 Eigenvalues --- 0.35880 0.35964 0.36104 0.36188 0.37789 Eigenvalues --- 0.38315 0.40745 0.41092 0.42289 0.42835 Eigenvalues --- 0.43608 0.45004 0.45303 0.46122 0.46304 Eigenvalues --- 0.46855 0.46939 0.47190 0.48055 0.48204 Eigenvalues --- 0.48539 0.48843 0.49576 0.50453 0.51307 Eigenvalues --- 0.52500 0.53647 0.54129 0.56849 0.57611 Eigenvalues --- 0.62685 0.64504 1.29992 Eigenvalue 1 is 6.36D-05 Eigenvector: D63 D76 D18 D19 D67 1 0.28231 0.28012 0.26711 0.26211 0.25179 D65 D75 D74 D17 D73 1 0.25097 0.23312 0.21131 0.17238 0.16431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.79066888D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.07718. Iteration 1 RMS(Cart)= 0.00025735 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 -0.00000 0.00004 0.00003 3.28315 R2 3.25236 0.00000 0.00000 0.00002 0.00002 3.25238 R3 2.56799 0.00000 0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65095 -0.00000 0.00000 0.00001 0.00001 2.65096 R6 1.84004 -0.00000 0.00000 0.00002 0.00002 1.84006 R7 2.55414 0.00000 -0.00000 0.00003 0.00003 2.55417 R8 2.54570 -0.00000 0.00000 -0.00002 -0.00002 2.54568 R9 2.72666 0.00000 0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 0.00000 0.00000 -0.00001 -0.00001 2.48935 R11 2.56826 0.00000 0.00000 0.00001 0.00001 2.56827 R12 2.48546 0.00000 0.00000 0.00000 0.00000 2.48546 R13 2.45421 -0.00000 -0.00000 -0.00002 -0.00002 2.45419 R14 2.60921 -0.00000 -0.00000 -0.00001 -0.00001 2.60920 R15 2.18567 0.00000 -0.00000 0.00000 0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 0.00000 -0.00000 0.00000 0.00000 2.04206 R18 2.93059 -0.00000 0.00000 0.00002 0.00002 2.93060 R19 2.06057 0.00000 -0.00000 -0.00001 -0.00001 2.06056 R20 2.05881 0.00000 -0.00000 -0.00000 -0.00000 2.05880 R21 2.95057 0.00000 -0.00000 0.00002 0.00002 2.95060 R22 2.87829 -0.00000 0.00000 0.00003 0.00003 2.87832 R23 2.89797 0.00000 0.00000 -0.00001 -0.00001 2.89796 R24 2.84359 -0.00000 -0.00000 -0.00001 -0.00001 2.84358 R25 2.06386 -0.00000 -0.00000 -0.00000 -0.00000 2.06385 R26 2.06136 0.00000 -0.00000 0.00000 0.00000 2.06136 R27 2.06391 -0.00000 0.00000 0.00000 0.00000 2.06392 R28 2.06258 -0.00000 0.00000 -0.00001 -0.00001 2.06257 R29 2.57710 0.00000 0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 0.00000 0.00000 0.00000 0.00000 2.03927 R31 2.78286 -0.00000 -0.00000 -0.00001 -0.00001 2.78285 R32 2.71120 -0.00000 -0.00000 -0.00003 -0.00003 2.71118 R33 2.64195 0.00000 -0.00000 0.00000 0.00000 2.64195 R34 2.64076 -0.00000 0.00000 -0.00001 -0.00001 2.64076 R35 2.61441 0.00000 0.00000 -0.00001 -0.00001 2.61440 R36 2.04903 0.00000 -0.00000 0.00000 0.00000 2.04903 R37 2.64086 -0.00000 0.00000 -0.00002 -0.00002 2.64085 R38 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 0.00000 -0.00002 -0.00002 2.63928 R40 2.61617 -0.00000 0.00000 -0.00002 -0.00002 2.61615 R41 2.04824 -0.00000 0.00000 -0.00001 -0.00001 2.04823 R42 2.04645 -0.00000 -0.00000 0.00000 0.00000 2.04645 R43 2.62958 -0.00000 0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 -0.00000 -0.00000 0.00000 0.00000 2.63054 R45 2.61577 -0.00000 -0.00000 -0.00001 -0.00001 2.61577 R46 2.04317 -0.00000 -0.00000 -0.00001 -0.00001 2.04317 R47 2.61484 -0.00000 -0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 -0.00000 0.00000 -0.00001 -0.00001 2.62514 R49 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 -0.00001 -0.00001 2.61110 R51 2.04715 -0.00000 -0.00000 0.00000 0.00000 2.04715 A1 1.55984 -0.00000 0.00000 -0.00002 -0.00002 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001388 0.000006 NO RMS Displacement 0.000257 0.000004 NO Predicted change in Energy=-1.033065D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003863 7.876194 6.630962 2 9 0 -2.036958 10.799147 2.860168 3 9 0 2.341802 9.516936 -0.057671 4 8 0 1.068445 8.393966 4.422456 5 7 0 1.132781 11.116112 5.112495 6 7 0 2.112013 10.809662 5.992288 7 7 0 2.806633 12.409945 4.556515 8 7 0 -0.505622 7.375546 6.475108 9 7 0 3.789950 4.382822 12.017789 10 6 0 3.088426 11.611579 5.619662 11 6 0 1.571871 12.064893 4.262945 12 6 0 -0.112324 10.387028 5.120522 13 6 0 -0.073822 9.166428 4.164666 14 6 0 -1.363287 8.305097 4.347199 15 6 0 -1.347240 7.085181 3.418070 16 6 0 -1.492549 7.846478 5.774522 17 6 0 -2.215821 7.206076 8.006484 18 6 0 -0.890294 7.012929 7.750628 19 6 0 3.003208 4.831950 11.298718 20 6 0 0.112300 6.461115 8.677404 21 6 0 -0.129616 6.398978 10.052971 22 6 0 0.812047 5.864290 10.914015 23 6 0 2.024187 5.386554 10.408618 24 6 0 2.280285 5.453952 9.037309 25 6 0 1.330439 5.987319 8.182972 26 6 0 0.038760 9.658171 2.727493 27 6 0 1.154906 9.346340 1.957245 28 6 0 1.256947 9.832094 0.665095 29 6 0 0.282987 10.631380 0.093074 30 6 0 -0.835754 10.950841 0.852117 31 6 0 -0.934589 10.461876 2.140656 32 1 0 4.037726 11.627404 6.135426 33 1 0 0.962467 12.462297 3.463935 34 1 0 0.964650 8.014124 5.313003 35 1 0 -2.224856 8.931599 4.106421 36 1 0 -2.763724 6.974840 8.906962 37 1 0 -1.055362 6.789581 10.460563 38 1 0 0.619982 5.821490 11.979868 39 1 0 3.222556 5.086346 8.647721 40 1 0 1.524395 6.036790 7.118699 41 1 0 1.941878 8.734596 2.376091 42 1 0 0.406944 10.991293 -0.920805 43 1 0 -1.633005 11.572285 0.462569 44 1 0 -0.927759 11.056741 4.845693 45 1 0 -0.261438 10.050497 6.145928 46 1 0 -0.449595 6.493958 3.604047 47 1 0 -2.225826 6.459200 3.588621 48 1 0 -1.344640 7.399088 2.372723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.868002 0.000000 3 F 8.718142 5.415847 0.000000 4 O 4.661467 4.227194 4.791038 0.000000 5 N 5.469427 3.901370 5.545243 2.808981 0.000000 6 N 5.931722 5.198484 6.190795 3.064146 1.351607 7 N 7.656376 5.378907 5.465920 4.378054 2.187441 8 N 2.552674 5.209013 7.441142 2.779972 4.304987 9 N 9.347591 12.608890 13.201250 9.010269 10.004041 10 C 7.217466 5.877450 6.097302 3.983298 2.080205 11 C 6.640034 4.073517 5.074702 3.708718 1.347116 12 C 4.116639 2.997208 5.795988 2.419464 1.442884 13 C 4.041344 2.867296 4.877113 1.402828 2.481035 14 C 2.844473 2.980835 5.882102 2.434519 3.836384 15 C 3.700375 3.818444 5.621677 2.925277 5.026927 16 C 1.737367 4.184267 7.176849 2.947289 4.245132 17 C 1.721084 6.279070 9.546864 5.004272 5.905649 18 C 2.542844 6.290221 8.813969 4.101298 5.280974 19 C 8.193917 11.498689 12.302607 7.982120 9.014353 20 C 3.987587 7.568227 9.518942 4.770189 5.951383 21 C 4.706762 8.644990 10.865296 6.092456 6.946460 22 C 6.078937 9.865804 11.664471 6.971753 7.832123 23 C 6.763896 10.137463 11.256294 6.766986 7.853112 24 C 6.291263 9.239413 9.961440 5.604382 6.984339 25 C 4.976219 7.926240 9.021599 4.472367 5.980921 26 C 5.260235 2.372348 3.616780 2.351885 3.001784 27 C 6.426533 3.621314 2.344721 2.644193 3.617760 28 C 7.587596 4.074721 1.341129 4.027593 4.630711 29 C 7.819106 3.614844 2.345940 4.936245 5.113874 30 C 6.895593 2.344818 3.602869 4.786534 4.696091 31 C 5.579471 1.358921 4.057129 3.673555 3.678841 32 H 7.993817 6.950907 6.759045 4.712326 3.121941 33 H 6.840627 3.482406 4.793686 4.181066 2.135174 34 H 4.183914 4.773092 5.744488 0.973718 3.113006 35 H 2.845002 2.253040 6.207790 3.351829 4.130134 36 H 2.459732 7.191468 10.625126 6.067143 6.835997 37 H 4.432068 8.649055 11.384747 6.598738 7.218634 38 H 6.779739 10.724053 12.709183 7.995825 8.686587 39 H 7.114694 9.684749 9.807636 5.782163 7.295415 40 H 4.911865 7.314257 8.017472 3.610248 5.475192 41 H 6.580360 4.508640 2.587508 2.250894 3.716741 42 H 8.852493 4.506144 2.581164 5.977803 6.078086 43 H 7.320479 2.551353 4.504909 5.751543 5.429500 44 H 4.196817 2.288883 6.091306 3.354747 2.078589 45 H 3.533235 3.809090 6.748792 2.735514 2.036508 46 H 4.194887 4.648412 5.508038 2.565983 5.113085 47 H 3.445149 4.404708 6.596092 3.910348 5.940476 48 H 4.594917 3.503899 4.897137 3.318760 5.240252 6 7 8 9 10 6 N 0.000000 7 N 2.259391 0.000000 8 N 4.344914 6.324335 0.000000 9 N 8.968077 11.003282 7.624280 0.000000 10 C 1.317309 1.359072 5.620760 9.679003 0.000000 11 C 2.204084 1.315250 5.585662 11.138748 2.084734 12 C 2.426164 3.595916 3.325449 9.942361 3.463159 13 C 3.289117 4.355567 2.954971 9.974124 4.253891 14 C 4.588777 5.855069 2.475409 10.038827 5.689441 15 C 5.697788 6.848638 3.184041 10.375386 6.708981 16 C 4.671269 6.386842 1.298700 8.881447 5.931720 17 C 5.981051 8.012964 2.301871 7.754393 7.296603 18 C 5.149834 7.279932 1.380730 6.857901 6.443509 19 C 8.042728 10.145046 6.484519 1.156608 8.844338 20 C 5.488038 7.722029 2.463355 5.385404 6.688377 21 C 6.400639 8.658193 3.727756 4.825804 7.561827 22 C 7.097184 9.340331 4.870734 3.504421 8.139005 23 C 6.994411 9.175366 5.082177 2.591298 7.925758 24 C 6.163124 8.290982 4.244841 3.508514 7.088707 25 C 5.353965 7.521998 2.866198 4.830055 6.425992 26 C 4.035243 4.310302 4.421691 11.323000 4.634750 27 C 4.397605 4.343971 5.201199 11.523650 4.720498 28 C 5.483225 4.918332 6.549621 12.845012 5.573923 29 C 6.178822 5.427190 7.207824 13.911941 6.274907 30 C 5.927109 5.396160 6.671563 13.755299 6.210093 31 C 4.923191 4.860874 5.338251 12.523335 5.441503 32 H 2.097037 2.149632 6.231829 9.335286 1.080478 33 H 3.231907 2.144160 6.090770 12.101281 3.144930 34 H 3.097241 4.825808 1.979891 8.131594 4.188813 35 H 5.088423 6.133300 3.314776 10.929730 6.140290 36 H 6.853757 8.916032 3.342678 7.703664 8.158023 37 H 6.794027 9.020049 4.065639 5.629786 7.991056 38 H 7.934679 10.163432 5.829619 3.481365 8.948216 39 H 6.406324 8.399171 4.884670 3.489160 7.194846 40 H 4.939069 6.987562 2.515442 5.645302 5.980935 41 H 4.172735 4.360073 4.963790 10.738512 4.484680 42 H 7.122577 6.145903 8.282870 14.917233 7.095971 43 H 6.721945 6.096922 7.418506 14.649912 6.992071 44 H 3.258211 3.982521 4.047763 10.873681 4.127543 45 H 2.496639 4.184052 2.706168 9.111258 3.733031 46 H 5.557952 6.819760 3.003885 9.655138 6.539904 47 H 6.597043 7.853269 3.482901 10.561807 7.675507 48 H 6.056543 6.863724 4.187371 11.335307 6.923855 11 12 13 14 15 11 C 0.000000 12 C 2.527288 0.000000 13 C 3.334526 1.550808 0.000000 14 C 4.770568 2.548995 1.561388 0.000000 15 C 5.833744 3.914787 2.551586 1.533536 0.000000 16 C 5.428680 2.964310 2.519264 1.504756 2.480635 17 C 7.208939 4.782461 4.815673 3.914720 4.671466 18 C 6.614268 4.348246 4.261843 3.671070 4.357187 19 C 10.191482 8.873306 8.896658 8.913622 9.279443 20 C 7.281492 5.302326 5.264804 4.932373 5.493661 21 C 8.277805 6.343020 6.506460 6.140934 6.780515 22 C 9.124777 7.407712 7.565884 7.335714 7.895714 23 C 9.087030 7.585077 7.594473 7.532176 7.944786 24 C 8.185411 6.738029 6.562541 6.588002 6.884453 25 C 7.236146 5.551361 5.312764 5.228901 5.574904 26 C 3.240424 2.506121 1.523139 2.533770 3.003028 27 C 3.588961 3.563036 2.532755 3.624550 3.675267 28 C 4.246068 4.694005 3.802769 4.770245 4.680406 29 C 4.593909 5.048882 4.341804 5.120487 5.127258 30 C 4.321055 4.365835 3.838965 4.415184 4.667876 31 C 3.654602 3.092139 2.552591 3.115174 3.633750 32 H 3.126983 4.448762 5.181228 6.588356 7.550741 33 H 1.080611 2.864646 3.525290 4.844750 5.852370 34 H 4.228484 2.612968 1.930002 2.537072 3.130263 35 H 4.925157 2.758526 2.164598 1.092145 2.157150 36 H 8.140818 5.745440 5.876053 4.951994 5.669791 37 H 8.552295 6.507457 6.800819 6.305936 7.054735 38 H 9.971814 8.272306 8.529206 8.267968 8.875318 39 H 8.405424 7.187475 6.900070 7.062918 7.226869 40 H 6.670503 5.059262 4.590778 4.600558 4.800007 41 H 3.845517 3.805545 2.729198 3.872189 3.824211 42 H 5.420418 6.093636 5.424323 6.172619 6.095959 43 H 4.995673 5.041213 4.682384 5.083071 5.380591 44 H 2.757556 1.090403 2.183183 2.830147 4.241151 45 H 3.311260 1.089471 2.177654 2.737868 4.172922 46 H 5.962868 4.191592 2.756374 2.160400 1.090825 47 H 6.804485 4.716083 3.506000 2.174108 1.092178 48 H 5.817965 4.242262 2.819492 2.172500 1.091465 16 17 18 19 20 16 C 0.000000 17 C 2.432055 0.000000 18 C 2.227670 1.363741 0.000000 19 C 7.734078 6.611622 5.701313 0.000000 20 C 3.594648 2.534807 1.472619 4.228808 0.000000 21 C 4.717835 3.031793 2.501269 3.717801 1.398059 22 C 5.971150 4.407053 3.771519 2.452531 2.418321 23 C 6.316131 5.201786 4.266639 1.434694 2.794118 24 C 5.532110 4.934319 3.760124 2.454278 2.417451 25 C 4.150465 3.753994 2.484039 3.720337 1.397428 26 C 3.861544 6.242087 5.752594 10.273571 6.754851 27 C 4.881619 7.248160 6.571981 10.538456 7.387292 28 C 6.132589 8.535343 7.922317 11.879596 8.767600 29 C 6.571686 8.977684 8.550317 12.907341 9.545206 30 C 5.856494 8.192241 7.943525 12.700785 9.071470 31 C 4.511830 6.830060 6.585513 11.448686 7.735059 32 H 6.708920 7.883899 6.941732 8.596977 6.968584 33 H 5.715917 7.639642 7.176634 11.125226 7.994825 34 H 2.505780 4.245371 3.222611 7.078893 3.802305 35 H 2.120453 4.264739 4.329272 9.791267 5.697321 36 H 3.491105 1.079133 2.201885 6.600756 2.930551 37 H 4.823603 2.746386 2.724129 4.583319 2.156614 38 H 6.860735 5.074114 4.646174 2.668881 3.401931 39 H 6.172992 5.872000 4.629475 2.672193 3.400671 40 H 3.766130 4.018036 2.680095 4.594681 2.145606 41 H 4.912573 7.164088 6.314347 9.796445 6.944250 42 H 7.637103 10.045061 9.628289 13.928203 10.617671 43 H 6.489854 8.735795 8.628740 13.577508 9.831259 44 H 3.389322 5.145612 4.979204 9.789896 6.073180 45 H 2.551721 3.920716 3.492469 8.027602 4.408142 46 H 2.761887 4.796678 4.202104 8.596050 5.104483 47 H 2.690798 4.480562 4.405969 9.457079 5.600227 48 H 3.434279 5.703988 5.410861 10.255115 6.538461 21 22 23 24 25 21 C 0.000000 22 C 1.383480 0.000000 23 C 2.406315 1.397477 0.000000 24 C 2.780695 2.417877 1.396646 0.000000 25 C 2.407927 2.782528 2.407427 1.384406 0.000000 26 C 8.019558 9.055973 9.010456 7.906558 6.701182 27 C 8.710781 9.615922 9.373434 8.157479 7.076263 28 C 10.091633 10.999171 10.737212 9.503121 8.444298 29 C 10.829728 11.836293 11.702582 10.525887 9.386741 30 C 10.289499 11.394299 11.422227 10.340351 9.114295 31 C 8.930837 10.057851 10.142606 9.109255 7.852489 32 H 7.749215 8.151896 7.827051 7.044220 6.582736 33 H 9.020636 9.952890 9.971059 9.050748 8.020601 34 H 5.125759 6.001367 5.830268 4.706997 3.532486 35 H 6.794531 8.060676 8.386859 7.530204 6.158504 36 H 2.929758 4.248262 5.263242 5.269926 4.273351 37 H 1.084302 2.132839 3.384495 3.864726 3.394568 38 H 2.146700 1.083865 2.151695 3.398581 3.866351 39 H 3.864555 3.398800 2.151040 1.083876 2.146591 40 H 3.387755 3.865440 3.390600 2.142927 1.082933 41 H 8.287380 9.078068 8.702738 7.432964 6.453003 42 H 11.908023 12.904001 12.743014 11.547102 10.429350 43 H 10.999959 12.156982 12.270380 11.237170 9.978901 44 H 7.031894 8.173923 8.474146 7.697560 6.475795 45 H 5.349388 6.435166 6.719150 5.995720 4.815914 46 H 6.457555 7.444720 7.324488 6.168808 4.938801 47 H 6.795994 7.952609 8.107129 7.141691 5.829044 48 H 7.839816 8.942068 8.942869 7.832008 6.550430 26 27 28 29 30 26 C 0.000000 27 C 1.391511 0.000000 28 C 2.401607 1.384204 0.000000 29 C 2.819033 2.426254 1.383715 0.000000 30 C 2.439838 2.785402 2.380330 1.389166 0.000000 31 C 1.392023 2.375721 2.716015 2.388266 1.381734 32 H 5.611026 5.565168 6.393777 7.183324 7.219550 33 H 3.042811 3.466458 3.852037 3.895722 3.512790 34 H 3.200786 3.615537 4.999350 5.878976 5.636069 35 H 2.748328 4.026632 4.977607 5.028468 4.073996 36 H 7.296575 8.323355 9.605106 10.016853 9.187283 37 H 8.320233 9.150340 10.514507 11.137120 10.473135 38 H 10.033164 10.637842 12.021429 12.827489 12.339216 39 H 8.129406 8.196658 9.492527 10.609923 10.565682 40 H 5.882533 6.142495 7.491653 8.485915 8.305917 41 H 2.144372 1.081196 2.145027 3.400276 3.866455 42 H 3.901647 3.398307 2.140403 1.082983 2.165453 43 H 3.404190 3.867989 3.379512 2.166299 1.083304 44 H 2.716050 3.950455 4.873407 4.922827 3.996039 45 H 3.453945 4.477380 5.691461 6.104987 5.400453 46 H 3.319501 3.663668 4.763704 5.475571 5.252242 47 H 4.012893 4.735643 5.661548 5.993336 5.440183 48 H 2.672661 3.195645 3.950160 4.277111 3.896942 31 32 33 34 35 31 C 0.000000 32 H 6.483870 0.000000 33 H 3.058034 4.158260 0.000000 34 H 4.434229 4.814143 4.817188 0.000000 35 H 2.805489 7.113660 4.799755 3.531367 0.000000 36 H 7.828668 8.694107 8.580397 5.281801 5.211954 37 H 9.095119 8.249297 9.230609 5.663685 6.806693 38 H 10.989084 8.918919 10.804570 7.026630 8.930680 39 H 9.408511 7.054189 9.294315 4.978993 8.067446 40 H 7.099922 6.207949 7.413515 2.735635 5.613432 41 H 3.363478 5.185896 4.004797 3.177972 4.516029 42 H 3.384160 7.961006 4.658154 6.930724 6.036697 43 H 2.129969 8.021317 4.066545 6.552483 4.538851 44 H 2.769682 5.161890 2.730897 3.613463 2.597155 45 H 4.082226 4.579253 3.808912 2.518704 3.044098 46 H 4.256889 7.272978 6.134706 2.689149 3.057127 47 H 4.448068 8.510501 6.798377 3.945937 2.526039 48 H 3.098817 7.810663 5.670059 3.788976 2.475699 36 37 38 39 40 36 H 0.000000 37 H 2.316571 0.000000 38 H 4.714068 2.460135 0.000000 39 H 6.282449 4.948535 4.291507 0.000000 40 H 4.739809 4.288345 4.949272 2.474875 0.000000 41 H 8.239642 8.838847 10.122555 7.367714 5.472182 42 H 11.080163 12.219994 13.899626 11.591064 9.509438 43 H 9.681053 11.098100 13.068886 11.516970 9.214930 44 H 6.043723 7.053489 8.983307 8.205252 6.031544 45 H 4.831605 5.466257 7.259219 6.560486 4.499481 46 H 5.805802 6.889569 8.470572 6.395679 4.056897 47 H 5.370285 6.978734 8.883598 7.560694 5.167595 48 H 6.700005 8.115932 9.932059 8.098374 5.710649 41 42 43 44 45 41 H 0.000000 42 H 4.279980 0.000000 43 H 4.949124 2.532324 0.000000 44 H 4.441408 5.919309 4.469333 0.000000 45 H 4.560467 7.160345 6.041325 1.774013 0.000000 46 H 3.499640 6.436922 6.087590 4.752822 4.375561 47 H 4.900756 6.914208 6.022232 4.939898 4.826598 48 H 3.547505 5.178736 4.598632 4.434839 4.737127 46 47 48 46 H 0.000000 47 H 1.776638 0.000000 48 H 1.771024 1.771521 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338016 0.0735410 0.0655816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1290347481 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0879281176 Hartrees. 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-44707.chk" B after Tr= -0.000168 -0.000073 0.000075 Rot= 1.000000 0.000003 -0.000002 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. SCF Done: E(RCAM-B3LYP) = -1794.79827037 A.U. after 6 cycles NFock= 6 Conv=0.50D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010171 -0.000000840 0.000002379 2 9 -0.000001113 0.000001354 0.000002847 3 9 0.000000156 0.000001204 0.000000829 4 8 0.000007373 0.000003585 -0.000003486 5 7 0.000006403 0.000000224 0.000016023 6 7 -0.000008752 0.000001268 -0.000006484 7 7 -0.000007487 -0.000002368 0.000011103 8 7 0.000006156 -0.000000038 -0.000000340 9 7 -0.000003187 -0.000000816 0.000001433 10 6 0.000012121 0.000002388 -0.000000349 11 6 0.000000139 0.000001261 -0.000018308 12 6 0.000003475 -0.000000752 -0.000010006 13 6 -0.000007995 -0.000012133 0.000008013 14 6 0.000000970 0.000005612 0.000003509 15 6 0.000003171 -0.000000759 -0.000004315 16 6 -0.000007958 0.000004106 -0.000000955 17 6 -0.000004451 -0.000002019 0.000001050 18 6 -0.000003667 0.000004475 0.000002955 19 6 0.000012547 -0.000001740 0.000003380 20 6 -0.000001568 0.000003096 -0.000000453 21 6 -0.000001186 0.000003209 -0.000003102 22 6 -0.000006101 0.000001870 0.000000991 23 6 -0.000001213 -0.000003040 0.000003790 24 6 0.000004074 -0.000000188 -0.000002369 25 6 -0.000002899 -0.000001866 -0.000004933 26 6 0.000004114 -0.000002508 0.000007471 27 6 -0.000001107 0.000002210 0.000003266 28 6 0.000001692 -0.000002979 -0.000004532 29 6 0.000003145 0.000001575 -0.000002054 30 6 0.000000445 0.000003212 -0.000001489 31 6 -0.000002553 -0.000004231 0.000001916 32 1 -0.000000061 -0.000000785 0.000001072 33 1 -0.000000544 0.000000995 0.000001197 34 1 -0.000010095 0.000011492 -0.000010366 35 1 -0.000001384 -0.000001879 0.000001361 36 1 -0.000001580 0.000000075 -0.000001767 37 1 0.000000639 -0.000002400 0.000000081 38 1 -0.000000034 -0.000000635 0.000001661 39 1 0.000002384 -0.000000715 0.000000168 40 1 -0.000000393 -0.000000187 0.000001853 41 1 0.000002764 -0.000002049 0.000001210 42 1 0.000001093 -0.000000328 -0.000000019 43 1 -0.000000293 -0.000001313 0.000000941 44 1 -0.000005206 -0.000000481 0.000002270 45 1 -0.000001700 -0.000006447 -0.000000752 46 1 -0.000001304 -0.000000917 -0.000001229 47 1 0.000000846 0.000002363 -0.000000323 48 1 -0.000000049 -0.000001160 -0.000005137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018308 RMS 0.000004552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024379 RMS 0.000003652 Search for a local minimum. Step number 35 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 DE= 8.25D-09 DEPred=-1.03D-10 R=-7.99D+01 Trust test=-7.99D+01 RLast= 8.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00006 0.00203 0.00293 0.00344 0.00392 Eigenvalues --- 0.00599 0.00936 0.01088 0.01563 0.01607 Eigenvalues --- 0.01773 0.01868 0.01935 0.02087 0.02137 Eigenvalues --- 0.02153 0.02180 0.02192 0.02200 0.02217 Eigenvalues --- 0.02230 0.02236 0.02238 0.02259 0.02265 Eigenvalues --- 0.02284 0.02299 0.02303 0.02315 0.02404 Eigenvalues --- 0.02518 0.02582 0.03188 0.03712 0.04537 Eigenvalues --- 0.04640 0.05125 0.05173 0.05507 0.05606 Eigenvalues --- 0.05688 0.05809 0.06321 0.06916 0.07032 Eigenvalues --- 0.07543 0.07633 0.08426 0.09657 0.12569 Eigenvalues --- 0.13827 0.15298 0.15726 0.15889 0.15968 Eigenvalues --- 0.15986 0.16000 0.16002 0.16008 0.16014 Eigenvalues --- 0.16036 0.16099 0.16279 0.17721 0.18239 Eigenvalues --- 0.18908 0.19874 0.21402 0.21813 0.22110 Eigenvalues --- 0.22451 0.22956 0.23132 0.23525 0.23774 Eigenvalues --- 0.23833 0.24294 0.24552 0.24767 0.24990 Eigenvalues --- 0.25036 0.25226 0.25521 0.25700 0.26083 Eigenvalues --- 0.26757 0.27669 0.29103 0.30185 0.31097 Eigenvalues --- 0.32209 0.33221 0.33951 0.34580 0.34715 Eigenvalues --- 0.34799 0.35002 0.35186 0.35408 0.35429 Eigenvalues --- 0.35493 0.35542 0.35601 0.35634 0.35714 Eigenvalues --- 0.35891 0.36031 0.36112 0.36121 0.37538 Eigenvalues --- 0.37902 0.40158 0.41037 0.42166 0.42851 Eigenvalues --- 0.43646 0.45060 0.45590 0.46129 0.46777 Eigenvalues --- 0.46846 0.46972 0.47389 0.48011 0.48222 Eigenvalues --- 0.48567 0.48789 0.49978 0.50701 0.51795 Eigenvalues --- 0.53349 0.53889 0.54979 0.56855 0.57587 Eigenvalues --- 0.62480 0.64553 1.29945 Eigenvalue 1 is 5.64D-05 Eigenvector: D16 D15 D14 D75 D76 1 -0.35867 -0.35705 -0.29990 0.29340 0.28682 D73 D74 D13 D12 D19 1 0.26263 0.25606 -0.23573 -0.16896 -0.15261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.10482463D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.12075 1.55724 -0.43649 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00030246 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28315 -0.00001 -0.00004 0.00000 -0.00003 3.28311 R2 3.25238 -0.00000 -0.00002 0.00001 -0.00002 3.25236 R3 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R4 2.53437 -0.00000 -0.00000 0.00000 -0.00000 2.53436 R5 2.65096 -0.00001 -0.00001 0.00000 -0.00001 2.65095 R6 1.84006 -0.00001 -0.00002 0.00000 -0.00002 1.84004 R7 2.55417 -0.00001 -0.00003 0.00000 -0.00003 2.55414 R8 2.54568 0.00001 0.00002 -0.00000 0.00002 2.54570 R9 2.72666 0.00000 0.00000 0.00000 0.00000 2.72666 R10 2.48935 0.00000 0.00001 0.00000 0.00001 2.48936 R11 2.56827 -0.00000 -0.00001 0.00000 -0.00001 2.56827 R12 2.48546 0.00000 -0.00000 0.00000 -0.00000 2.48546 R13 2.45419 0.00001 0.00002 -0.00001 0.00002 2.45421 R14 2.60920 0.00001 0.00001 -0.00000 0.00001 2.60921 R15 2.18567 -0.00000 -0.00000 0.00000 -0.00000 2.18567 R16 2.04181 0.00000 0.00000 -0.00000 0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R18 2.93060 -0.00001 -0.00002 0.00000 -0.00002 2.93058 R19 2.06056 0.00000 0.00001 -0.00000 0.00001 2.06057 R20 2.05880 0.00000 0.00000 -0.00000 0.00000 2.05881 R21 2.95060 -0.00001 -0.00002 0.00000 -0.00002 2.95057 R22 2.87832 -0.00001 -0.00003 0.00000 -0.00003 2.87829 R23 2.89796 0.00001 0.00001 0.00000 0.00001 2.89797 R24 2.84358 0.00001 0.00002 -0.00000 0.00001 2.84359 R25 2.06385 -0.00000 0.00000 -0.00000 0.00000 2.06385 R26 2.06136 -0.00000 -0.00000 0.00000 -0.00000 2.06136 R27 2.06392 -0.00000 -0.00000 0.00000 -0.00000 2.06391 R28 2.06257 0.00000 0.00001 -0.00000 0.00001 2.06258 R29 2.57710 0.00000 0.00000 0.00000 0.00001 2.57710 R30 2.03927 -0.00000 -0.00000 0.00000 -0.00000 2.03926 R31 2.78285 0.00001 0.00001 -0.00000 0.00001 2.78286 R32 2.71118 0.00001 0.00003 -0.00001 0.00003 2.71120 R33 2.64195 0.00000 -0.00000 0.00000 -0.00000 2.64195 R34 2.64076 0.00000 0.00001 -0.00000 0.00001 2.64076 R35 2.61440 0.00000 0.00001 -0.00000 0.00001 2.61441 R36 2.04903 -0.00000 -0.00000 0.00000 -0.00000 2.04903 R37 2.64085 0.00001 0.00002 -0.00000 0.00002 2.64086 R38 2.04821 0.00000 0.00000 -0.00000 0.00000 2.04821 R39 2.63928 0.00001 0.00002 -0.00000 0.00002 2.63929 R40 2.61615 0.00001 0.00002 -0.00000 0.00002 2.61617 R41 2.04823 0.00000 0.00001 -0.00000 0.00001 2.04824 R42 2.04645 -0.00000 -0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63054 -0.00000 -0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 0.00000 0.00001 -0.00000 0.00001 2.61577 R46 2.04317 0.00000 0.00001 -0.00000 0.00001 2.04317 R47 2.61484 0.00000 0.00000 -0.00000 0.00000 2.61484 R48 2.62514 0.00001 0.00001 -0.00000 0.00001 2.62515 R49 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R50 2.61110 0.00000 0.00001 -0.00000 0.00001 2.61111 R51 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55981 0.00001 0.00002 -0.00000 0.00002 1.55984 A2 1.87138 -0.00002 -0.00010 0.00002 -0.00008 1.87129 A3 1.91138 0.00000 0.00001 0.00000 0.00001 1.91139 A4 2.10250 -0.00000 -0.00002 0.00000 -0.00001 2.10248 A5 2.26616 0.00000 0.00000 0.00000 0.00000 2.26616 A6 1.78734 0.00000 0.00002 -0.00000 0.00001 1.78736 A7 1.78764 0.00001 0.00003 -0.00000 0.00003 1.78766 A8 1.96261 -0.00000 -0.00001 0.00000 -0.00001 1.96260 A9 2.00997 -0.00001 -0.00003 0.00000 -0.00002 2.00995 A10 2.12365 0.00000 0.00000 -0.00000 0.00000 2.12365 A11 2.14954 0.00000 0.00002 -0.00000 0.00002 2.14956 A12 1.92838 -0.00001 -0.00003 0.00000 -0.00003 1.92835 A13 2.14302 0.00000 0.00001 -0.00000 0.00001 2.14303 A14 2.21179 0.00000 0.00001 -0.00000 0.00001 2.21180 A15 1.95288 0.00000 0.00004 -0.00000 0.00004 1.95291 A16 1.91089 0.00000 0.00005 -0.00001 0.00004 1.91093 A17 1.85399 0.00000 -0.00002 0.00001 -0.00001 1.85398 A18 1.92477 -0.00000 0.00003 -0.00001 0.00002 1.92479 A19 1.91813 -0.00001 -0.00009 0.00001 -0.00008 1.91805 A20 1.90137 0.00000 -0.00002 -0.00000 -0.00002 1.90135 A21 1.91809 0.00000 -0.00002 0.00000 -0.00002 1.91807 A22 1.92539 0.00001 0.00004 -0.00001 0.00003 1.92542 A23 1.86605 -0.00001 -0.00005 0.00001 -0.00004 1.86601 A24 1.91944 -0.00001 -0.00005 0.00001 -0.00004 1.91940 A25 1.90636 0.00000 0.00002 -0.00001 0.00001 1.90637 A26 1.92778 0.00001 0.00005 -0.00001 0.00005 1.92782 A27 1.93838 0.00000 -0.00000 0.00001 0.00001 1.93838 A28 1.92833 -0.00001 -0.00004 -0.00000 -0.00004 1.92829 A29 1.88522 0.00000 0.00001 -0.00000 0.00001 1.88523 A30 1.91043 0.00001 0.00008 -0.00000 0.00007 1.91051 A31 1.90817 -0.00000 -0.00003 0.00000 -0.00002 1.90815 A32 1.89250 -0.00000 -0.00002 -0.00000 -0.00003 1.89248 A33 1.91396 0.00000 0.00003 -0.00000 0.00003 1.91399 A34 1.93147 -0.00000 -0.00003 0.00001 -0.00002 1.93145 A35 1.92998 0.00000 0.00001 0.00000 0.00001 1.93000 A36 1.90150 -0.00000 -0.00000 -0.00000 -0.00000 1.90149 A37 1.89358 -0.00000 0.00000 -0.00000 -0.00000 1.89358 A38 1.89264 -0.00000 -0.00001 0.00000 -0.00001 1.89263 A39 1.98377 -0.00000 -0.00001 0.00000 -0.00001 1.98376 A40 2.13779 0.00000 0.00001 0.00000 0.00001 2.13780 A41 2.16148 0.00000 0.00000 -0.00000 -0.00000 2.16148 A42 1.92863 -0.00000 -0.00001 -0.00000 -0.00001 1.92862 A43 2.11514 -0.00000 -0.00001 -0.00000 -0.00001 2.11514 A44 2.23916 0.00000 0.00002 0.00000 0.00002 2.23918 A45 1.98987 -0.00000 0.00001 -0.00000 0.00000 1.98988 A46 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A47 2.21024 -0.00000 -0.00001 0.00000 -0.00001 2.21023 A48 2.11538 -0.00000 -0.00001 0.00000 -0.00001 2.11537 A49 2.09192 0.00000 0.00002 -0.00000 0.00001 2.09193 A50 2.07589 -0.00000 -0.00001 0.00000 -0.00001 2.07588 A51 2.10803 0.00000 0.00001 -0.00000 0.00001 2.10804 A52 2.09622 -0.00000 -0.00000 0.00000 0.00000 2.09622 A53 2.07875 -0.00000 -0.00001 0.00000 -0.00001 2.07874 A54 2.09142 0.00000 0.00000 0.00000 0.00000 2.09142 A55 2.10213 -0.00000 0.00000 -0.00000 0.00000 2.10213 A56 2.08960 -0.00000 -0.00001 0.00000 -0.00001 2.08959 A57 2.09401 0.00000 0.00001 -0.00000 0.00001 2.09402 A58 2.09750 0.00000 0.00001 0.00000 0.00001 2.09750 A59 2.09167 -0.00000 -0.00001 0.00000 -0.00001 2.09166 A60 2.09290 0.00000 0.00000 -0.00000 0.00000 2.09290 A61 2.08974 -0.00000 -0.00001 0.00000 -0.00001 2.08973 A62 2.10055 0.00000 0.00000 -0.00000 0.00000 2.10055 A63 2.10640 0.00000 0.00001 -0.00000 0.00001 2.10640 A64 2.08100 -0.00000 -0.00001 0.00000 -0.00001 2.08099 A65 2.09578 -0.00000 0.00000 -0.00000 0.00000 2.09578 A66 2.10509 -0.00000 -0.00001 0.00001 -0.00000 2.10508 A67 2.13234 0.00000 0.00000 -0.00000 -0.00000 2.13234 A68 2.04530 0.00000 0.00001 -0.00000 0.00000 2.04530 A69 2.09118 0.00000 0.00000 0.00000 0.00000 2.09118 A70 2.09000 -0.00000 0.00001 -0.00000 0.00000 2.09001 A71 2.10195 -0.00000 -0.00001 0.00000 -0.00001 2.10194 A72 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 A73 2.07410 0.00000 0.00000 -0.00000 0.00000 2.07411 A74 2.13735 -0.00000 -0.00000 0.00000 -0.00000 2.13734 A75 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 A76 2.09257 -0.00000 -0.00001 0.00000 -0.00001 2.09257 A77 2.12620 0.00000 0.00001 -0.00000 0.00001 2.12621 A78 2.07804 0.00000 0.00000 -0.00000 0.00000 2.07805 A79 2.12718 0.00000 0.00001 -0.00000 0.00001 2.12719 A80 2.07796 -0.00000 -0.00001 0.00000 -0.00001 2.07795 A81 2.07980 -0.00000 -0.00001 0.00000 -0.00001 2.07980 A82 2.05325 0.00000 0.00001 -0.00000 0.00001 2.05327 A83 2.15010 -0.00000 -0.00001 0.00000 -0.00001 2.15009 A84 3.13957 -0.00001 -0.00008 0.00001 -0.00007 3.13951 A85 3.14448 0.00000 0.00006 -0.00000 0.00005 3.14453 D1 -0.00086 -0.00000 -0.00003 0.00001 -0.00002 -0.00088 D2 3.12322 0.00000 0.00010 0.00002 0.00012 3.12334 D3 0.00783 0.00000 0.00003 -0.00001 0.00002 0.00786 D4 -3.11161 0.00000 0.00005 -0.00001 0.00004 -3.11157 D5 1.15826 -0.00000 0.00001 0.00002 0.00003 1.15829 D6 -0.96106 0.00000 0.00005 0.00002 0.00007 -0.96100 D7 -3.05787 -0.00000 -0.00001 0.00002 0.00001 -3.05786 D8 0.00894 0.00000 0.00005 -0.00001 0.00003 0.00897 D9 3.07339 0.00000 -0.00005 0.00002 -0.00003 3.07336 D10 -0.01105 -0.00000 -0.00007 0.00001 -0.00006 -0.01112 D11 3.13152 0.00000 0.00005 -0.00002 0.00002 3.13155 D12 -3.06603 -0.00000 0.00004 -0.00002 0.00001 -3.06602 D13 0.07654 0.00000 0.00016 -0.00006 0.00010 0.07664 D14 -1.59046 0.00000 -0.00004 -0.00002 -0.00006 -1.59052 D15 2.55334 -0.00000 -0.00014 0.00000 -0.00014 2.55320 D16 0.50278 -0.00000 -0.00014 0.00000 -0.00013 0.50265 D17 1.45640 0.00000 -0.00016 0.00002 -0.00014 1.45626 D18 -0.68299 -0.00000 -0.00026 0.00004 -0.00022 -0.68321 D19 -2.73355 -0.00000 -0.00026 0.00004 -0.00021 -2.73376 D20 -0.00430 0.00000 -0.00000 0.00001 0.00001 -0.00429 D21 3.13074 -0.00000 -0.00000 0.00000 -0.00000 3.13073 D22 -0.00203 -0.00000 -0.00004 -0.00000 -0.00004 -0.00208 D23 -3.13696 -0.00000 -0.00004 0.00001 -0.00003 -3.13699 D24 0.00775 0.00000 0.00007 -0.00000 0.00006 0.00781 D25 -3.13488 -0.00000 -0.00006 0.00003 -0.00003 -3.13490 D26 -0.00638 0.00000 0.00002 -0.00000 0.00002 -0.00636 D27 -3.13018 -0.00000 -0.00012 -0.00001 -0.00013 -3.13031 D28 0.01277 0.00000 0.00001 -0.00001 0.00000 0.01277 D29 -3.13984 -0.00000 -0.00005 0.00000 -0.00005 -3.13989 D30 0.88834 -0.00000 -0.00010 0.00005 -0.00005 0.88829 D31 3.01122 -0.00000 -0.00009 0.00005 -0.00004 3.01117 D32 -1.15368 0.00000 -0.00004 0.00004 0.00000 -1.15368 D33 3.01980 0.00000 0.00002 0.00003 0.00005 3.01985 D34 -1.14051 0.00000 0.00002 0.00003 0.00006 -1.14045 D35 0.97778 0.00001 0.00007 0.00002 0.00010 0.97788 D36 -1.16692 -0.00000 -0.00004 0.00004 -0.00001 -1.16693 D37 0.95596 -0.00000 -0.00004 0.00003 -0.00000 0.95596 D38 3.07425 0.00000 0.00001 0.00003 0.00004 3.07429 D39 -1.01736 -0.00000 -0.00009 0.00002 -0.00008 -1.01743 D40 1.10610 0.00000 -0.00002 0.00002 -0.00001 1.10609 D41 -3.10971 -0.00000 -0.00006 0.00001 -0.00006 -3.10976 D42 -3.13587 -0.00000 -0.00007 0.00002 -0.00005 -3.13592 D43 -1.01242 0.00001 0.00001 0.00001 0.00002 -1.01240 D44 1.05496 0.00000 -0.00004 0.00001 -0.00003 1.05493 D45 1.04188 -0.00001 -0.00010 0.00003 -0.00007 1.04181 D46 -3.11785 0.00000 -0.00002 0.00002 0.00000 -3.11785 D47 -1.05047 -0.00000 -0.00007 0.00002 -0.00005 -1.05052 D48 -0.03146 0.00000 0.00002 -0.00002 0.00000 -0.03146 D49 -3.13957 0.00000 0.00003 -0.00000 0.00003 -3.13955 D50 2.04321 0.00000 -0.00002 -0.00001 -0.00003 2.04318 D51 -1.06489 0.00000 -0.00001 -0.00000 -0.00001 -1.06490 D52 -2.12674 -0.00000 -0.00003 -0.00001 -0.00005 -2.12679 D53 1.04833 -0.00000 -0.00002 0.00000 -0.00002 1.04832 D54 0.99081 -0.00000 0.00011 -0.00001 0.00009 0.99091 D55 3.08901 -0.00000 0.00011 -0.00001 0.00009 3.08910 D56 -1.09663 -0.00000 0.00008 -0.00001 0.00007 -1.09656 D57 -1.14306 0.00000 0.00010 -0.00001 0.00009 -1.14297 D58 0.95513 0.00000 0.00010 -0.00001 0.00009 0.95522 D59 3.05268 0.00000 0.00007 -0.00000 0.00007 3.05275 D60 3.06945 0.00000 0.00010 -0.00001 0.00009 3.06954 D61 -1.11554 0.00000 0.00010 -0.00001 0.00009 -1.11545 D62 0.98201 -0.00000 0.00007 -0.00000 0.00007 0.98208 D63 2.39244 -0.00000 -0.00022 -0.00005 -0.00027 2.39217 D64 -0.76847 0.00000 -0.00008 -0.00004 -0.00012 -0.76858 D65 -1.75087 -0.00000 -0.00020 -0.00005 -0.00025 -1.75111 D66 1.37141 0.00000 -0.00005 -0.00004 -0.00009 1.37132 D67 0.32951 -0.00000 -0.00020 -0.00005 -0.00025 0.32926 D68 -2.83140 0.00000 -0.00005 -0.00004 -0.00009 -2.83149 D69 -0.01314 -0.00000 -0.00003 0.00001 -0.00002 -0.01316 D70 3.14042 0.00000 0.00004 0.00000 0.00004 3.14046 D71 3.10432 -0.00000 -0.00005 0.00001 -0.00004 3.10428 D72 -0.02531 0.00000 0.00002 -0.00000 0.00002 -0.02529 D73 2.85383 0.00000 -0.00015 -0.00002 -0.00017 2.85366 D74 -0.28869 -0.00000 -0.00018 -0.00003 -0.00021 -0.28889 D75 -0.30030 -0.00000 -0.00022 -0.00001 -0.00023 -0.30053 D76 2.84037 -0.00000 -0.00025 -0.00002 -0.00027 2.84010 D77 3.12814 -0.00000 -0.00003 -0.00000 -0.00004 3.12811 D78 -0.03432 0.00000 -0.00000 -0.00000 -0.00000 -0.03433 D79 -0.01254 0.00000 0.00000 0.00000 0.00001 -0.01253 D80 3.10818 0.00000 0.00004 0.00000 0.00004 3.10822 D81 -3.13130 0.00000 0.00001 0.00001 0.00001 -3.13129 D82 0.00511 0.00000 0.00003 0.00001 0.00004 0.00515 D83 0.00939 -0.00000 -0.00003 0.00000 -0.00003 0.00936 D84 -3.13738 -0.00000 -0.00001 0.00000 -0.00001 -3.13739 D85 0.00665 0.00000 0.00001 -0.00000 0.00001 0.00666 D86 3.13844 0.00000 0.00001 0.00000 0.00001 3.13845 D87 -3.11427 -0.00000 -0.00002 -0.00001 -0.00002 -3.11430 D88 0.01752 -0.00000 -0.00002 -0.00000 -0.00002 0.01749 D89 3.14113 -0.00000 -0.00002 0.00001 -0.00001 3.14112 D90 0.00251 -0.00000 -0.00001 0.00000 -0.00001 0.00251 D91 0.00927 -0.00000 -0.00001 0.00000 -0.00001 0.00926 D92 -3.12935 -0.00000 -0.00000 -0.00000 -0.00001 -3.12936 D93 3.13896 -0.00000 -0.00000 -0.00000 -0.00001 3.13895 D94 -0.00107 0.00000 0.00001 -0.00000 0.00001 -0.00106 D95 -0.00561 -0.00000 -0.00001 0.00000 -0.00001 -0.00563 D96 3.13755 0.00000 -0.00000 0.00000 0.00000 3.13755 D97 -0.00041 0.00000 0.00003 -0.00000 0.00003 -0.00038 D98 -3.13678 0.00000 0.00001 -0.00000 0.00001 -3.13678 D99 3.13960 0.00000 0.00002 -0.00000 0.00002 3.13962 D100 0.00323 0.00000 -0.00000 -0.00000 -0.00000 0.00323 D101 -3.11106 0.00000 0.00002 0.00001 0.00003 -3.11103 D102 0.01921 0.00000 0.00003 0.00001 0.00003 0.01925 D103 -0.00133 -0.00000 0.00000 -0.00000 0.00000 -0.00132 D104 3.12894 0.00000 0.00001 -0.00000 0.00001 3.12895 D105 -0.02424 0.00000 0.00001 -0.00001 -0.00000 -0.02424 D106 3.10852 -0.00000 -0.00005 -0.00000 -0.00005 3.10847 D107 -3.13344 0.00000 0.00003 -0.00000 0.00002 -3.13342 D108 -0.00067 -0.00000 -0.00003 0.00001 -0.00003 -0.00070 D109 -3.14078 -0.00000 -0.00001 -0.00000 -0.00001 -3.14079 D110 0.00243 0.00000 0.00003 -0.00001 0.00003 0.00246 D111 0.01222 -0.00000 -0.00002 -0.00000 -0.00002 0.01220 D112 -3.12776 0.00000 0.00002 -0.00000 0.00002 -3.12774 D113 -3.14142 0.00000 0.00000 0.00000 0.00001 -3.14142 D114 -0.00179 0.00000 0.00001 0.00001 0.00002 -0.00177 D115 -0.00145 -0.00000 -0.00004 0.00001 -0.00003 -0.00148 D116 3.13818 -0.00000 -0.00003 0.00001 -0.00002 3.13816 D117 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D118 3.14120 0.00000 0.00003 -0.00000 0.00002 3.14123 D119 -3.14015 -0.00000 -0.00001 -0.00000 -0.00001 -3.14016 D120 0.00161 0.00000 0.00001 -0.00000 0.00001 0.00162 D121 3.13452 -0.00000 -0.00003 0.00000 -0.00002 3.13450 D122 0.00163 0.00000 0.00003 -0.00001 0.00002 0.00165 D123 -0.00723 -0.00000 -0.00005 0.00000 -0.00004 -0.00727 D124 -3.14012 0.00000 0.00001 -0.00001 0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001704 0.000006 NO RMS Displacement 0.000302 0.000004 NO Predicted change in Energy=-8.607536D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003724 7.876475 6.631078 2 9 0 -2.037028 10.798987 2.860003 3 9 0 2.342051 9.517096 -0.057520 4 8 0 1.068432 8.394027 4.422432 5 7 0 1.132543 11.116143 5.112566 6 7 0 2.111680 10.809776 5.992472 7 7 0 2.806392 12.410027 4.556734 8 7 0 -0.505581 7.375472 6.475042 9 7 0 3.789906 4.382490 12.017757 10 6 0 3.088114 11.611718 5.619936 11 6 0 1.571695 12.064888 4.262989 12 6 0 -0.112509 10.386963 5.120470 13 6 0 -0.073888 9.166386 4.164605 14 6 0 -1.363307 8.305004 4.347132 15 6 0 -1.347237 7.085114 3.417961 16 6 0 -1.492524 7.846438 5.774484 17 6 0 -2.215664 7.206414 8.006607 18 6 0 -0.890183 7.013069 7.750649 19 6 0 3.003257 4.831721 11.298651 20 6 0 0.112414 6.461186 8.677388 21 6 0 -0.129298 6.399436 10.053007 22 6 0 0.812331 5.864647 10.914033 23 6 0 2.024257 5.386419 10.408564 24 6 0 2.280157 5.453430 9.037190 25 6 0 1.330327 5.986884 8.182875 26 6 0 0.038760 9.658131 2.727454 27 6 0 1.154990 9.346383 1.957293 28 6 0 1.257111 9.832165 0.665156 29 6 0 0.283161 10.631426 0.093079 30 6 0 -0.835667 10.950801 0.852039 31 6 0 -0.934594 10.461783 2.140555 32 1 0 4.037350 11.627599 6.135817 33 1 0 0.962364 12.462243 3.463902 34 1 0 0.964556 8.014193 5.312962 35 1 0 -2.224909 8.931469 4.106375 36 1 0 -2.763534 6.975341 8.907145 37 1 0 -1.054867 6.790394 10.460659 38 1 0 0.620415 5.822144 11.979927 39 1 0 3.222258 5.085444 8.647540 40 1 0 1.524127 6.036046 7.118560 41 1 0 1.941967 8.734674 2.376189 42 1 0 0.407192 10.991374 -0.920778 43 1 0 -1.632928 11.572201 0.462444 44 1 0 -0.928018 11.056607 4.845677 45 1 0 -0.261633 10.050328 6.145843 46 1 0 -0.449624 6.493847 3.603945 47 1 0 -2.225852 6.459164 3.588464 48 1 0 -1.344598 7.399043 2.372613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867914 0.000000 3 F 8.718159 5.415858 0.000000 4 O 4.661377 4.227162 4.790967 0.000000 5 N 5.469007 3.901386 5.545237 2.808969 0.000000 6 N 5.931225 5.198486 6.190840 3.064186 1.351593 7 N 7.655942 5.378946 5.465894 4.377989 2.187431 8 N 2.552660 5.209059 7.441098 2.779961 4.304929 9 N 9.347601 12.609086 13.201242 9.010428 10.004265 10 C 7.216990 5.877487 6.097341 3.983298 2.080211 11 C 6.639662 4.073544 5.074593 3.708626 1.347127 12 C 4.116262 2.997207 5.795957 2.419436 1.442886 13 C 4.041200 2.867280 4.877100 1.402821 2.481060 14 C 2.844471 2.980840 5.882160 2.434533 3.836360 15 C 3.700584 3.818375 5.621775 2.925351 5.026947 16 C 1.737349 4.184284 7.176861 2.947269 4.245006 17 C 1.721075 6.279015 9.546840 5.004200 5.905247 18 C 2.542826 6.290218 8.813909 4.101249 5.280731 19 C 8.193935 11.498848 12.302543 7.982228 9.014498 20 C 3.987574 7.568263 9.518850 4.770168 5.951239 21 C 4.706758 8.644929 10.865088 6.092318 6.946044 22 C 6.078934 9.865798 11.664279 6.971674 7.831843 23 C 6.763902 10.137589 11.256217 6.767059 7.853183 24 C 6.291258 9.239628 9.961475 5.604586 6.984699 25 C 4.976206 7.926436 9.021647 4.472568 5.981239 26 C 5.260160 2.372344 3.616784 2.351836 3.001819 27 C 6.426493 3.621316 2.344723 2.644123 3.617776 28 C 7.587599 4.074733 1.341128 4.027525 4.630720 29 C 7.819130 3.614861 2.345941 4.936182 5.113868 30 C 6.895596 2.344832 3.602873 4.786480 4.696092 31 C 5.579419 1.358924 4.057138 3.673512 3.678871 32 H 7.993306 6.950944 6.759119 4.712340 3.121944 33 H 6.840331 3.482451 4.793520 4.180957 2.135190 34 H 4.183736 4.773007 5.744414 0.973709 3.112952 35 H 2.844941 2.253080 6.207907 3.351840 4.130097 36 H 2.459719 7.191384 10.625100 6.067066 6.835531 37 H 4.432077 8.648898 11.384466 6.598502 7.217961 38 H 6.779738 10.723991 12.708928 7.995689 8.686159 39 H 7.114691 9.685053 9.807772 5.782493 7.296046 40 H 4.911848 7.314557 8.017659 3.610657 5.475832 41 H 6.580308 4.508644 2.587507 2.250825 3.716763 42 H 8.852540 4.506165 2.581160 5.977737 6.078070 43 H 7.320486 2.551362 4.504916 5.751490 5.429498 44 H 4.196362 2.288924 6.091370 3.354740 2.078626 45 H 3.532726 3.809103 6.748720 2.735426 2.036504 46 H 4.195071 4.648390 5.508159 2.566145 5.113199 47 H 3.445484 4.404586 6.596202 3.910436 5.940468 48 H 4.595124 3.503802 4.897253 3.318805 5.240267 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344810 6.324224 0.000000 9 N 8.968305 11.003432 7.624358 0.000000 10 C 1.317315 1.359067 5.620643 9.679171 0.000000 11 C 2.204087 1.315250 5.585595 11.138946 2.084753 12 C 2.426144 3.595910 3.325425 9.942591 3.463161 13 C 3.289154 4.355569 2.954970 9.974295 4.253927 14 C 4.588743 5.855043 2.475424 10.038934 5.689423 15 C 5.697835 6.848660 3.184092 10.375496 6.709038 16 C 4.671100 6.386699 1.298710 8.881524 5.931565 17 C 5.980540 8.012506 2.301881 7.754401 7.296092 18 C 5.149500 7.279623 1.380734 6.857944 6.443163 19 C 8.042859 10.145093 6.484582 1.156607 8.844397 20 C 5.487811 7.721788 2.463365 5.385442 6.688108 21 C 6.400080 8.657627 3.727744 4.825813 7.561200 22 C 7.096786 9.339889 4.870742 3.504418 8.138518 23 C 6.994448 9.175332 5.082224 2.591311 7.925723 24 C 6.163533 8.291300 4.244901 3.508566 7.089072 25 C 5.354313 7.522263 2.866256 4.830107 6.426292 26 C 4.035298 4.310334 4.421680 11.323127 4.634816 27 C 4.397664 4.343977 5.201158 11.523713 4.720558 28 C 5.483276 4.918335 6.549595 12.845060 5.573978 29 C 6.178845 5.427184 7.207829 13.912023 6.274941 30 C 5.927124 5.396175 6.671589 13.755432 6.210131 31 C 4.923226 4.860921 5.338272 12.523491 5.441565 32 H 2.097043 2.149641 6.231683 9.335419 1.080478 33 H 3.231910 2.144165 6.090736 12.101480 3.144947 34 H 3.097242 4.825722 1.979822 8.131798 4.188785 35 H 5.088359 6.133284 3.314785 10.929829 6.140262 36 H 6.853168 8.915490 3.342691 7.703659 8.157421 37 H 6.793169 9.019197 4.065609 5.629776 7.990122 38 H 7.934101 10.162799 5.829619 3.481337 8.947524 39 H 6.407086 8.399831 4.884747 3.489230 7.195598 40 H 4.939817 6.988190 2.515530 5.645364 5.981643 41 H 4.172812 4.360072 4.963720 10.738539 4.484745 42 H 7.122590 6.145882 8.282877 14.917298 7.095993 43 H 6.721949 6.096943 7.418543 14.650062 6.992105 44 H 3.258194 3.982593 4.047721 10.873886 4.127583 45 H 2.496577 4.184044 2.706056 9.111462 3.733004 46 H 5.558110 6.819870 3.003929 9.655241 6.540062 47 H 6.597065 7.853266 3.483000 10.561955 7.675541 48 H 6.056595 6.863750 4.187413 11.335410 6.923921 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334507 1.550799 0.000000 14 C 4.770539 2.548941 1.561376 0.000000 15 C 5.833729 3.914754 2.551586 1.533542 0.000000 16 C 5.428570 2.964193 2.519226 1.504764 2.480711 17 C 7.208573 4.782148 4.815565 3.914737 4.671675 18 C 6.614037 4.348078 4.261786 3.671085 4.357324 19 C 10.191594 8.873479 8.896783 8.913708 9.279539 20 C 7.281339 5.302262 5.264791 4.932397 5.493765 21 C 8.277381 6.342758 6.506333 6.140927 6.780662 22 C 9.124473 7.407567 7.565821 7.335730 7.895846 23 C 9.087070 7.585193 7.594563 7.532243 7.944877 24 C 8.185737 6.738346 6.562748 6.588092 6.884484 25 C 7.236428 5.551648 5.312960 5.228983 5.574932 26 C 3.240407 2.506113 1.523124 2.533791 3.003033 27 C 3.588892 3.563012 2.532740 3.624586 3.675328 28 C 4.245988 4.693984 3.802758 4.770299 4.680476 29 C 4.593831 5.048858 4.341791 5.120552 5.127315 30 C 4.321015 4.365819 3.838950 4.415237 4.667890 31 C 3.654608 3.092137 2.552577 3.115200 3.633722 32 H 3.127005 4.448757 5.181267 6.588332 7.550808 33 H 1.080609 2.864673 3.525262 4.844736 5.852340 34 H 4.228379 2.612883 1.929932 2.536995 3.130273 35 H 4.925144 2.758457 2.164594 1.092145 2.157139 36 H 8.140386 5.745085 5.875930 4.952006 5.670017 37 H 8.551621 6.506994 6.800585 6.305902 7.054923 38 H 9.971355 8.272056 8.529084 8.267969 8.875473 39 H 8.406026 7.187976 6.900389 7.063036 7.226858 40 H 6.671093 5.059785 4.591136 4.600680 4.799970 41 H 3.845444 3.805524 2.729191 3.872218 3.824291 42 H 5.420327 6.093609 5.424310 6.172692 6.096027 43 H 4.995647 5.041197 4.682366 5.083116 5.380581 44 H 2.757666 1.090408 2.183193 2.830078 4.241094 45 H 3.311296 1.089473 2.177592 2.737737 4.172814 46 H 5.962932 4.191640 2.756444 2.160424 1.090823 47 H 6.804446 4.716022 3.505986 2.174094 1.092176 48 H 5.817937 4.242219 2.819476 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432064 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734144 6.611645 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228846 0.000000 21 C 4.717835 3.031813 2.501269 3.717829 1.398058 22 C 5.971166 4.407065 3.771529 2.452554 2.418331 23 C 6.316181 5.201799 4.266669 1.434707 2.794143 24 C 5.532166 4.934314 3.760148 2.454302 2.417465 25 C 4.150515 3.753981 2.484056 3.720370 1.397432 26 C 3.861535 6.242018 5.752544 10.273650 6.754820 27 C 4.881610 7.248102 6.571914 10.538464 7.387219 28 C 6.132604 8.535317 7.922271 11.879591 8.767536 29 C 6.571725 8.977681 8.550299 12.907375 9.545178 30 C 5.856534 8.192232 7.943521 12.700873 9.071472 31 C 4.511846 6.830017 6.585495 11.448798 7.735063 32 H 6.708744 7.883331 6.941336 8.596986 6.968252 33 H 5.715847 7.639356 7.176463 11.125349 7.994719 34 H 2.505671 4.245236 3.222518 7.079046 3.802281 35 H 2.120440 4.264705 4.329259 9.791347 5.697327 36 H 3.491109 1.079132 2.201898 6.600778 2.930567 37 H 4.823589 2.746433 2.724126 4.583339 2.156613 38 H 6.860744 5.074132 4.646182 2.668897 3.401941 39 H 6.173063 5.871993 4.629505 2.672213 3.400689 40 H 3.766197 4.018012 2.680112 4.594712 2.145605 41 H 4.912546 7.164013 6.314255 9.796413 6.944143 42 H 7.637151 10.045073 9.628277 13.928220 10.617641 43 H 6.489899 8.735793 8.628747 13.577616 9.831277 44 H 3.389179 5.145240 4.979006 9.790046 6.073089 45 H 2.551496 3.920271 3.492194 8.027751 4.408013 46 H 2.761953 4.796882 4.202242 8.596136 5.104584 47 H 2.690908 4.480901 4.406201 9.457226 5.600415 48 H 3.434351 5.704186 5.410983 10.255200 6.538551 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407445 1.384415 0.000000 26 C 8.019418 9.055882 9.010503 7.906715 6.701330 27 C 8.710596 9.615773 9.373416 8.157575 7.076359 28 C 10.091457 10.999023 10.737186 9.503205 8.444386 29 C 10.829590 11.836184 11.702595 10.526004 9.386859 30 C 10.289398 11.394235 11.422289 10.340510 9.114448 31 C 8.930737 10.057799 10.142687 9.109435 7.852657 32 H 7.748485 8.151301 7.826956 7.044577 6.583016 33 H 9.020292 9.952649 9.971120 9.051054 8.020871 34 H 5.125621 6.001310 5.830379 4.707249 3.532729 35 H 6.794499 8.060672 8.386917 7.530293 6.158582 36 H 2.929824 4.248300 5.263257 5.269909 4.273325 37 H 1.084300 2.132835 3.384504 3.864728 3.394566 38 H 2.146708 1.083867 2.151700 3.398587 3.866357 39 H 3.864562 3.398808 2.151046 1.083880 2.146605 40 H 3.387749 3.865442 3.390615 2.142934 1.082932 41 H 8.287160 9.077881 8.702680 7.433026 6.453066 42 H 11.907883 12.903884 12.743014 11.547206 10.429458 43 H 10.999878 12.156940 12.270461 11.237342 9.979063 44 H 7.031607 8.173752 8.474236 7.697842 6.476041 45 H 5.349062 6.434980 6.719236 5.996004 4.816162 46 H 6.457703 7.444852 7.324570 6.168819 4.938809 47 H 6.796281 7.952859 8.107279 7.141725 5.829071 48 H 7.839938 8.942179 8.942950 7.832040 6.550462 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380334 1.389171 0.000000 31 C 1.392022 2.375724 2.716025 2.388276 1.381738 32 H 5.611102 5.565250 6.393860 7.183381 7.219603 33 H 3.042769 3.466347 3.851904 3.895594 3.512720 34 H 3.200700 3.615455 4.999271 5.878893 5.635983 35 H 2.748392 4.026714 4.977721 5.028599 4.074113 36 H 7.296492 8.323288 9.605072 10.016839 9.187257 37 H 8.320000 9.150070 10.514252 11.136901 10.472947 38 H 10.033014 10.637633 12.021219 12.827318 12.339092 39 H 8.129671 8.196866 9.492714 10.610137 10.565936 40 H 5.882825 6.142742 7.491879 8.486159 8.306187 41 H 2.144379 1.081201 2.145029 3.400279 3.866459 42 H 3.901651 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867987 3.379518 2.166306 1.083303 44 H 2.716111 3.950513 4.873479 4.922897 3.996107 45 H 3.453902 4.477311 5.691407 6.104951 5.400438 46 H 3.319555 3.663770 4.763800 5.475647 5.252281 47 H 4.012878 4.735699 5.661616 5.993382 5.440169 48 H 2.672653 3.195711 3.950239 4.277169 3.896940 31 32 33 34 35 31 C 0.000000 32 H 6.483940 0.000000 33 H 3.058028 4.158281 0.000000 34 H 4.434144 4.814131 4.817071 0.000000 35 H 2.805570 7.113623 4.799775 3.531279 0.000000 36 H 7.828604 8.693433 8.580052 5.281668 5.211904 37 H 9.094927 8.248241 9.230043 5.663439 6.806624 38 H 10.988974 8.918093 10.804190 7.026517 8.930654 39 H 9.408788 7.054993 9.294858 4.979378 8.067572 40 H 7.100211 6.208667 7.414048 2.736123 5.613555 41 H 3.363486 5.185986 4.004687 3.177902 4.516097 42 H 3.384171 7.961053 4.658013 6.930640 6.036839 43 H 2.129966 8.021364 4.066505 6.552394 4.538958 44 H 2.769755 5.161916 2.731054 3.613375 2.597057 45 H 4.082218 4.579207 3.808977 2.518547 3.043966 46 H 4.256903 7.273151 6.134743 2.689256 3.057134 47 H 4.448005 8.510548 6.798322 3.945974 2.525970 48 H 3.098763 7.810746 5.670007 3.788965 2.475723 36 37 38 39 40 36 H 0.000000 37 H 2.316712 0.000000 38 H 4.714123 2.460133 0.000000 39 H 6.282421 4.948541 4.291517 0.000000 40 H 4.739762 4.288342 4.949277 2.474889 0.000000 41 H 8.239562 8.838546 10.122308 7.367895 5.472410 42 H 11.080167 12.219777 13.899446 11.591260 9.509668 43 H 9.681031 11.097934 13.068784 11.517232 9.215199 44 H 6.043292 7.052992 8.983027 8.205715 6.032003 45 H 4.831133 5.465714 7.258932 6.560950 4.499954 46 H 5.806027 6.889760 8.470729 6.395637 4.056821 47 H 5.370653 6.979111 8.883900 7.560639 5.167489 48 H 6.700225 8.116088 9.932188 8.098372 5.710635 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441460 5.919378 4.469392 0.000000 45 H 4.560384 7.160309 6.041322 1.774007 0.000000 46 H 3.499771 6.437002 6.087603 4.752845 4.375517 47 H 4.900844 6.914268 6.022184 4.939781 4.826469 48 H 3.547596 5.178806 4.598601 4.434790 4.737024 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338056 0.0735398 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1344240891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0933175656 Hartrees. 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-44707.chk" B after Tr= 0.000162 0.000097 -0.000102 Rot= 1.000000 -0.000004 0.000002 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 6 cycles NFock= 6 Conv=0.57D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000312 -0.000000255 -0.000000240 2 9 0.000000027 -0.000000182 -0.000000149 3 9 0.000000268 0.000000287 0.000000237 4 8 -0.000000070 -0.000000135 0.000000048 5 7 -0.000000575 0.000000142 -0.000000030 6 7 0.000000031 0.000000070 0.000000496 7 7 -0.000000237 -0.000000054 0.000000032 8 7 0.000000479 -0.000000259 -0.000000037 9 7 -0.000000304 0.000000129 0.000000321 10 6 -0.000000576 0.000000240 0.000000379 11 6 -0.000000090 0.000000190 0.000000296 12 6 -0.000000195 -0.000000082 0.000000075 13 6 0.000000268 0.000000218 -0.000000226 14 6 0.000000096 -0.000000178 -0.000000186 15 6 0.000000377 0.000000020 -0.000000124 16 6 -0.000000039 -0.000000204 -0.000000085 17 6 0.000000029 -0.000000357 -0.000000495 18 6 -0.000000107 -0.000000018 -0.000000182 19 6 0.000000141 0.000000053 -0.000000310 20 6 -0.000000119 -0.000000281 -0.000000042 21 6 -0.000000194 -0.000000258 -0.000000027 22 6 -0.000000174 -0.000000178 -0.000000107 23 6 -0.000000482 0.000000142 0.000000244 24 6 -0.000000051 0.000000069 -0.000000003 25 6 0.000000042 0.000000135 0.000000175 26 6 0.000000079 -0.000000036 0.000000091 27 6 0.000000278 0.000000083 0.000000046 28 6 0.000000387 0.000000271 0.000000154 29 6 0.000000146 0.000000113 0.000000094 30 6 0.000000205 0.000000012 -0.000000141 31 6 -0.000000000 0.000000157 -0.000000020 32 1 -0.000000374 0.000000305 0.000000372 33 1 -0.000000307 0.000000235 0.000000155 34 1 0.000000356 -0.000000229 0.000000311 35 1 -0.000000062 -0.000000037 -0.000000324 36 1 -0.000000045 -0.000000424 -0.000000322 37 1 -0.000000236 -0.000000173 -0.000000211 38 1 -0.000000278 -0.000000157 -0.000000100 39 1 0.000000034 0.000000180 0.000000137 40 1 0.000000104 0.000000099 -0.000000100 41 1 0.000000217 0.000000238 0.000000120 42 1 0.000000298 0.000000189 0.000000075 43 1 0.000000095 0.000000018 -0.000000068 44 1 -0.000000112 0.000000038 -0.000000034 45 1 -0.000000067 0.000000028 0.000000021 46 1 0.000000414 -0.000000009 -0.000000046 47 1 0.000000281 -0.000000197 -0.000000232 48 1 0.000000357 0.000000041 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000576 RMS 0.000000218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000683 RMS 0.000000131 Search for a local minimum. Step number 36 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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= -8.28D-09 DEPred=-8.61D-09 R= 9.62D-01 Trust test= 9.62D-01 RLast= 9.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00161 0.00290 0.00325 0.00421 0.00467 Eigenvalues --- 0.00848 0.00906 0.01045 0.01493 0.01591 Eigenvalues --- 0.01731 0.01883 0.01917 0.02070 0.02130 Eigenvalues --- 0.02139 0.02170 0.02181 0.02195 0.02202 Eigenvalues --- 0.02224 0.02233 0.02236 0.02257 0.02265 Eigenvalues --- 0.02284 0.02297 0.02306 0.02312 0.02347 Eigenvalues --- 0.02515 0.02621 0.03058 0.03280 0.04302 Eigenvalues --- 0.04660 0.04838 0.05285 0.05444 0.05613 Eigenvalues --- 0.05629 0.05800 0.06400 0.06865 0.07338 Eigenvalues --- 0.07606 0.07857 0.08479 0.09695 0.12349 Eigenvalues --- 0.14618 0.15387 0.15746 0.15867 0.15972 Eigenvalues --- 0.15993 0.15998 0.16001 0.16009 0.16011 Eigenvalues --- 0.16041 0.16099 0.16285 0.17599 0.18616 Eigenvalues --- 0.18903 0.19978 0.21692 0.21962 0.22409 Eigenvalues --- 0.22420 0.22951 0.23210 0.23561 0.23845 Eigenvalues --- 0.24013 0.24302 0.24407 0.24731 0.25007 Eigenvalues --- 0.25055 0.25529 0.25576 0.25669 0.26793 Eigenvalues --- 0.27131 0.27852 0.29209 0.30261 0.31115 Eigenvalues --- 0.32258 0.33315 0.33957 0.34574 0.34704 Eigenvalues --- 0.34729 0.34924 0.35089 0.35466 0.35469 Eigenvalues --- 0.35503 0.35544 0.35596 0.35631 0.35830 Eigenvalues --- 0.35888 0.36040 0.36103 0.36151 0.37159 Eigenvalues --- 0.38958 0.40602 0.41320 0.42448 0.42976 Eigenvalues --- 0.43658 0.45144 0.45970 0.46072 0.46721 Eigenvalues --- 0.46918 0.47233 0.47699 0.48098 0.48248 Eigenvalues --- 0.48613 0.48958 0.50493 0.51069 0.52336 Eigenvalues --- 0.53449 0.53968 0.56316 0.56910 0.57651 Eigenvalues --- 0.62854 0.64718 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.81730880D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.93792 0.06208 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 -0.00000 0.00000 3.28311 R2 3.25236 -0.00000 0.00000 -0.00000 0.00000 3.25236 R3 2.56799 -0.00000 -0.00000 0.00000 -0.00000 2.56799 R4 2.53436 -0.00000 0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 0.00000 0.00000 0.00000 0.00000 2.65095 R6 1.84004 0.00000 0.00000 -0.00000 0.00000 1.84004 R7 2.55414 0.00000 0.00000 -0.00000 0.00000 2.55414 R8 2.54570 -0.00000 -0.00000 0.00000 0.00000 2.54570 R9 2.72666 -0.00000 -0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 -0.00000 -0.00000 0.00000 -0.00000 2.48936 R11 2.56827 0.00000 0.00000 -0.00000 -0.00000 2.56827 R12 2.48546 -0.00000 0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 0.00000 -0.00000 0.00000 0.00000 2.45421 R14 2.60921 -0.00000 -0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 -0.00000 0.00000 -0.00000 0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.93058 0.00000 0.00000 -0.00000 0.00000 2.93059 R19 2.06057 0.00000 -0.00000 0.00000 0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 -0.00000 -0.00000 2.05881 R21 2.95057 -0.00000 0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 -0.00000 0.00000 -0.00000 -0.00000 2.87829 R23 2.89797 -0.00000 -0.00000 0.00000 -0.00000 2.89797 R24 2.84359 -0.00000 -0.00000 0.00000 -0.00000 2.84359 R25 2.06385 0.00000 -0.00000 0.00000 0.00000 2.06385 R26 2.06136 0.00000 0.00000 -0.00000 0.00000 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 0.00000 -0.00000 2.06258 R29 2.57710 -0.00000 -0.00000 0.00000 -0.00000 2.57710 R30 2.03926 -0.00000 0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 -0.00000 -0.00000 -0.00000 -0.00000 2.78286 R32 2.71120 -0.00000 -0.00000 0.00000 -0.00000 2.71120 R33 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 -0.00000 -0.00000 0.00000 -0.00000 2.64076 R35 2.61441 -0.00000 -0.00000 0.00000 -0.00000 2.61441 R36 2.04903 0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 -0.00000 -0.00000 0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 -0.00000 0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 -0.00000 0.00000 -0.00000 2.63929 R40 2.61617 -0.00000 -0.00000 0.00000 -0.00000 2.61617 R41 2.04824 -0.00000 -0.00000 0.00000 -0.00000 2.04824 R42 2.04644 0.00000 0.00000 0.00000 0.00000 2.04644 R43 2.62958 0.00000 -0.00000 0.00000 0.00000 2.62958 R44 2.63054 0.00000 0.00000 0.00000 0.00000 2.63054 R45 2.61577 -0.00000 -0.00000 0.00000 -0.00000 2.61577 R46 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R47 2.61484 0.00000 -0.00000 0.00000 0.00000 2.61484 R48 2.62515 -0.00000 -0.00000 0.00000 -0.00000 2.62515 R49 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 0.00000 -0.00000 0.00000 0.00000 2.61111 R51 2.04715 0.00000 0.00000 -0.00000 0.00000 2.04715 A1 1.55984 -0.00000 -0.00000 0.00000 -0.00000 1.55983 A2 1.87129 0.00000 0.00001 -0.00000 0.00000 1.87130 A3 1.91139 0.00000 -0.00000 0.00000 -0.00000 1.91139 A4 2.10248 -0.00000 0.00000 -0.00000 -0.00000 2.10248 A5 2.26616 -0.00000 -0.00000 0.00000 0.00000 2.26616 A6 1.78736 -0.00000 -0.00000 0.00000 -0.00000 1.78736 A7 1.78766 0.00000 -0.00000 0.00000 -0.00000 1.78766 A8 1.96260 -0.00000 0.00000 -0.00000 0.00000 1.96260 A9 2.00995 0.00000 0.00000 -0.00000 0.00000 2.00995 A10 2.12365 -0.00000 -0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 -0.00000 -0.00000 0.00000 -0.00000 2.14956 A12 1.92835 -0.00000 0.00000 -0.00000 0.00000 1.92835 A13 2.14303 0.00000 -0.00000 0.00000 0.00000 2.14303 A14 2.21180 0.00000 -0.00000 0.00000 -0.00000 2.21180 A15 1.95291 -0.00000 -0.00000 0.00000 -0.00000 1.95291 A16 1.91093 0.00000 -0.00000 0.00000 0.00000 1.91093 A17 1.85398 0.00000 0.00000 -0.00000 -0.00000 1.85398 A18 1.92479 0.00000 -0.00000 0.00000 0.00000 1.92479 A19 1.91805 0.00000 0.00000 -0.00000 0.00000 1.91805 A20 1.90135 -0.00000 0.00000 -0.00000 0.00000 1.90135 A21 1.91807 0.00000 0.00000 -0.00000 0.00000 1.91807 A22 1.92542 -0.00000 -0.00000 0.00000 -0.00000 1.92542 A23 1.86601 0.00000 0.00000 -0.00000 0.00000 1.86601 A24 1.91940 0.00000 0.00000 -0.00000 0.00000 1.91940 A25 1.90637 -0.00000 -0.00000 0.00000 0.00000 1.90637 A26 1.92782 -0.00000 -0.00000 -0.00000 -0.00000 1.92782 A27 1.93838 -0.00000 -0.00000 -0.00000 -0.00000 1.93838 A28 1.92829 0.00000 0.00000 -0.00000 0.00000 1.92829 A29 1.88523 0.00000 -0.00000 0.00000 0.00000 1.88523 A30 1.91051 -0.00000 -0.00000 0.00000 -0.00000 1.91050 A31 1.90815 0.00000 0.00000 -0.00000 -0.00000 1.90815 A32 1.89248 0.00000 0.00000 -0.00000 0.00000 1.89248 A33 1.91399 -0.00000 -0.00000 0.00000 -0.00000 1.91399 A34 1.93145 0.00000 0.00000 -0.00000 0.00000 1.93145 A35 1.93000 -0.00000 -0.00000 0.00000 -0.00000 1.93000 A36 1.90149 0.00000 0.00000 0.00000 0.00000 1.90149 A37 1.89358 0.00000 0.00000 0.00000 0.00000 1.89358 A38 1.89263 0.00000 0.00000 -0.00000 0.00000 1.89263 A39 1.98376 0.00000 0.00000 -0.00000 0.00000 1.98376 A40 2.13780 0.00000 -0.00000 -0.00000 -0.00000 2.13780 A41 2.16148 -0.00000 0.00000 0.00000 0.00000 2.16148 A42 1.92862 0.00000 0.00000 -0.00000 0.00000 1.92862 A43 2.11514 0.00000 0.00000 -0.00000 0.00000 2.11514 A44 2.23918 -0.00000 -0.00000 0.00000 -0.00000 2.23918 A45 1.98988 0.00000 -0.00000 0.00000 -0.00000 1.98988 A46 2.08302 -0.00000 -0.00000 -0.00000 -0.00000 2.08302 A47 2.21023 0.00000 0.00000 0.00000 0.00000 2.21023 A48 2.11537 0.00000 0.00000 -0.00000 0.00000 2.11537 A49 2.09193 -0.00000 -0.00000 0.00000 -0.00000 2.09193 A50 2.07588 0.00000 0.00000 -0.00000 0.00000 2.07588 A51 2.10804 -0.00000 -0.00000 0.00000 -0.00000 2.10804 A52 2.09622 -0.00000 -0.00000 0.00000 0.00000 2.09622 A53 2.07874 0.00000 0.00000 -0.00000 0.00000 2.07874 A54 2.09142 -0.00000 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2.07174 A73 2.07411 0.00000 -0.00000 0.00000 -0.00000 2.07411 A74 2.13734 0.00000 0.00000 -0.00000 0.00000 2.13734 A75 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 A76 2.09257 -0.00000 0.00000 -0.00000 0.00000 2.09257 A77 2.12621 -0.00000 -0.00000 0.00000 -0.00000 2.12621 A78 2.07805 -0.00000 -0.00000 0.00000 -0.00000 2.07805 A79 2.12719 0.00000 -0.00000 0.00000 0.00000 2.12719 A80 2.07795 0.00000 0.00000 -0.00000 0.00000 2.07795 A81 2.07980 -0.00000 0.00000 -0.00000 0.00000 2.07980 A82 2.05327 0.00000 -0.00000 0.00000 0.00000 2.05327 A83 2.15009 -0.00000 0.00000 -0.00000 -0.00000 2.15009 A84 3.13951 -0.00000 0.00000 -0.00001 -0.00001 3.13950 A85 3.14453 0.00000 -0.00000 0.00000 -0.00000 3.14453 D1 -0.00088 -0.00000 0.00000 -0.00001 -0.00000 -0.00088 D2 3.12334 -0.00000 -0.00001 -0.00000 -0.00001 3.12333 D3 0.00786 0.00000 -0.00000 0.00001 0.00000 0.00786 D4 -3.11157 0.00000 -0.00000 0.00000 -0.00000 -3.11157 D5 1.15829 0.00000 -0.00000 -0.00001 -0.00001 1.15828 D6 -0.96100 -0.00000 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D115 -0.00148 0.00000 0.00000 -0.00000 0.00000 -0.00148 D116 3.13816 0.00000 0.00000 -0.00000 0.00000 3.13816 D117 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D118 3.14123 -0.00000 -0.00000 0.00000 -0.00000 3.14123 D119 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00162 D121 3.13450 0.00000 0.00000 -0.00000 0.00000 3.13450 D122 0.00165 0.00000 -0.00000 0.00000 0.00000 0.00165 D123 -0.00727 0.00000 0.00000 -0.00000 0.00000 -0.00727 D124 -3.14012 -0.00000 -0.00000 0.00000 0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.945139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003741 7.876435 6.631063 2 9 0 -2.037020 10.799014 2.860020 3 9 0 2.342024 9.517073 -0.057533 4 8 0 1.068425 8.394022 4.422431 5 7 0 1.132559 11.116130 5.112573 6 7 0 2.111691 10.809748 5.992480 7 7 0 2.806434 12.409975 4.556730 8 7 0 -0.505586 7.375483 6.475044 9 7 0 3.789921 4.382557 12.017771 10 6 0 3.088141 11.611668 5.619938 11 6 0 1.571730 12.064861 4.262990 12 6 0 -0.112502 10.386965 5.120475 13 6 0 -0.073891 9.166389 4.164608 14 6 0 -1.363314 8.305013 4.347134 15 6 0 -1.347251 7.085128 3.417956 16 6 0 -1.492532 7.846438 5.774482 17 6 0 -2.215680 7.206369 8.006589 18 6 0 -0.890192 7.013056 7.750642 19 6 0 3.003271 4.831772 11.298655 20 6 0 0.112408 6.461186 8.677385 21 6 0 -0.129323 6.399397 10.052999 22 6 0 0.812312 5.864623 10.914027 23 6 0 2.024264 5.386453 10.408567 24 6 0 2.280182 5.453503 9.037198 25 6 0 1.330346 5.986940 8.182880 26 6 0 0.038754 9.658135 2.727457 27 6 0 1.154976 9.346373 1.957288 28 6 0 1.257094 9.832155 0.665151 29 6 0 0.283150 10.631428 0.093082 30 6 0 -0.835670 10.950815 0.852048 31 6 0 -0.934594 10.461798 2.140565 32 1 0 4.037378 11.627532 6.135816 33 1 0 0.962405 12.462225 3.463902 34 1 0 0.964553 8.014191 5.312963 35 1 0 -2.224914 8.931483 4.106381 36 1 0 -2.763553 6.975275 8.907120 37 1 0 -1.054912 6.790314 10.460645 38 1 0 0.620381 5.822091 11.979918 39 1 0 3.222303 5.085561 8.647555 40 1 0 1.524161 6.036134 7.118569 41 1 0 1.941948 8.734654 2.376178 42 1 0 0.407178 10.991374 -0.920777 43 1 0 -1.632925 11.572225 0.462459 44 1 0 -0.928004 11.056619 4.845683 45 1 0 -0.261628 10.050331 6.145848 46 1 0 -0.449633 6.493864 3.603929 47 1 0 -2.225861 6.459174 3.588465 48 1 0 -1.344623 7.399063 2.372611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867934 0.000000 3 F 8.718154 5.415858 0.000000 4 O 4.661382 4.227163 4.790968 0.000000 5 N 5.469041 3.901383 5.545249 2.808965 0.000000 6 N 5.931252 5.198483 6.190857 3.064179 1.351594 7 N 7.655976 5.378947 5.465892 4.377967 2.187431 8 N 2.552660 5.209056 7.441092 2.779955 4.304914 9 N 9.347601 12.609067 13.201236 9.010415 10.004216 10 C 7.217019 5.877485 6.097351 3.983280 2.080211 11 C 6.639699 4.073545 5.074594 3.708611 1.347127 12 C 4.116297 2.997201 5.795962 2.419437 1.442886 13 C 4.041212 2.867280 4.877100 1.402822 2.481058 14 C 2.844470 2.980844 5.882152 2.434532 3.836360 15 C 3.700565 3.818380 5.621755 2.925348 5.026943 16 C 1.737349 4.184288 7.176855 2.947268 4.245011 17 C 1.721076 6.279028 9.546836 5.004204 5.905274 18 C 2.542827 6.290221 8.813905 4.101248 5.280734 19 C 8.193936 11.498830 12.302532 7.982213 9.014451 20 C 3.987574 7.568259 9.518846 4.770163 5.951226 21 C 4.706758 8.644935 10.865096 6.092325 6.946058 22 C 6.078933 9.865797 11.664285 6.971677 7.831842 23 C 6.763902 10.137574 11.256209 6.767047 7.853145 24 C 6.291259 9.239603 9.961454 5.604560 6.984631 25 C 4.976207 7.926415 9.021626 4.472541 5.981178 26 C 5.260167 2.372344 3.616784 2.351837 3.001822 27 C 6.426493 3.621316 2.344723 2.644124 3.617784 28 C 7.587599 4.074733 1.341128 4.027527 4.630730 29 C 7.819132 3.614861 2.345940 4.936183 5.113876 30 C 6.895604 2.344832 3.602873 4.786481 4.696097 31 C 5.579430 1.358923 4.057138 3.673513 3.678873 32 H 7.993331 6.950942 6.759130 4.712321 3.121944 33 H 6.840372 3.482455 4.793514 4.180944 2.135191 34 H 4.183744 4.773009 5.744416 0.973709 3.112942 35 H 2.844945 2.253086 6.207900 3.351840 4.130100 36 H 2.459719 7.191402 10.625096 6.067070 6.835566 37 H 4.432075 8.648915 11.384483 6.598521 7.218005 38 H 6.779737 10.723996 12.708940 7.995697 8.686173 39 H 7.114692 9.685019 9.807738 5.782454 7.295950 40 H 4.911850 7.314526 8.017623 3.610609 5.475741 41 H 6.580305 4.508645 2.587507 2.250827 3.716772 42 H 8.852541 4.506165 2.581160 5.977738 6.078080 43 H 7.320497 2.551362 4.504916 5.751491 5.429502 44 H 4.196407 2.288916 6.091372 3.354742 2.078627 45 H 3.532766 3.809096 6.748726 2.735429 2.036503 46 H 4.195058 4.648389 5.508126 2.566134 5.113187 47 H 3.445450 4.404601 6.596183 3.910429 5.940466 48 H 4.595103 3.503805 4.897237 3.318810 5.240268 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344788 6.324201 0.000000 9 N 8.968242 11.003355 7.624356 0.000000 10 C 1.317315 1.359067 5.620617 9.679091 0.000000 11 C 2.204088 1.315250 5.585579 11.138886 2.084753 12 C 2.426143 3.595909 3.325417 9.942560 3.463159 13 C 3.289151 4.355558 2.954965 9.974280 4.253918 14 C 4.588738 5.855035 2.475425 10.038933 5.689415 15 C 5.697828 6.848642 3.184100 10.375511 6.709023 16 C 4.671098 6.386697 1.298710 8.881522 5.931560 17 C 5.980561 8.012532 2.301880 7.754401 7.296114 18 C 5.149496 7.279619 1.380734 6.857942 6.443157 19 C 8.042798 10.145022 6.484579 1.156607 8.844322 20 C 5.487790 7.721766 2.463364 5.385441 6.688081 21 C 6.400090 8.657638 3.727744 4.825810 7.561209 22 C 7.096779 9.339881 4.870741 3.504415 8.138507 23 C 6.994397 9.175274 5.082222 2.591311 7.925661 24 C 6.163445 8.291203 4.244896 3.508568 7.088968 25 C 5.354234 7.522179 2.866252 4.830108 6.426203 26 C 4.035301 4.310327 4.421675 11.323113 4.634813 27 C 4.397674 4.343969 5.201153 11.523702 4.720560 28 C 5.483289 4.918333 6.549590 12.845050 5.573985 29 C 6.178856 5.427186 7.207824 13.912011 6.274949 30 C 5.927131 5.396178 6.671585 13.755416 6.210136 31 C 4.923228 4.860920 5.338268 12.523475 5.441565 32 H 2.097042 2.149640 6.231654 9.335325 1.080478 33 H 3.231910 2.144165 6.090724 12.101427 3.144947 34 H 3.097226 4.825695 1.979820 8.131784 4.188759 35 H 5.088358 6.133285 3.314784 10.929824 6.140260 36 H 6.853198 8.915527 3.342690 7.703659 8.157453 37 H 6.793212 9.019246 4.065612 5.629773 7.990169 38 H 7.934112 10.162813 5.829619 3.481332 8.947535 39 H 6.406964 8.399693 4.884741 3.489235 7.195452 40 H 4.939702 6.988068 2.515522 5.645366 5.981514 41 H 4.172824 4.360060 4.963715 10.738532 4.484745 42 H 7.122603 6.145888 8.282872 14.917286 7.096004 43 H 6.721954 6.096950 7.418539 14.650046 6.992111 44 H 3.258195 3.982599 4.047717 10.873856 4.127586 45 H 2.496574 4.184044 2.706049 9.111432 3.733002 46 H 5.558094 6.819837 3.003945 9.655267 6.540035 47 H 6.597055 7.853252 3.483003 10.561968 7.675525 48 H 6.056594 6.863738 4.187421 11.335430 6.923913 11 12 13 14 15 11 C 0.000000 12 C 2.527301 0.000000 13 C 3.334499 1.550799 0.000000 14 C 4.770536 2.548943 1.561376 0.000000 15 C 5.833718 3.914755 2.551584 1.533541 0.000000 16 C 5.428573 2.964201 2.519228 1.504764 2.480708 17 C 7.208602 4.782176 4.815574 3.914736 4.671661 18 C 6.614039 4.348085 4.261787 3.671085 4.357323 19 C 10.191539 8.873450 8.896767 8.913704 9.279551 20 C 7.281324 5.302257 5.264787 4.932396 5.493769 21 C 8.277395 6.342773 6.506340 6.140929 6.780661 22 C 9.124470 7.407570 7.565822 7.335730 7.895848 23 C 9.087026 7.585170 7.594550 7.532240 7.944887 24 C 8.185660 6.738302 6.562722 6.588086 6.884501 25 C 7.236361 5.551608 5.312936 5.228978 5.574947 26 C 3.240402 2.506114 1.523124 2.533788 3.003025 27 C 3.588889 3.563016 2.532740 3.624579 3.675312 28 C 4.245988 4.693987 3.802758 4.770293 4.680460 29 C 4.593834 5.048860 4.341791 5.120547 5.127303 30 C 4.321018 4.365818 3.838951 4.415235 4.667884 31 C 3.654608 3.092136 2.552577 3.115199 3.633719 32 H 3.127004 4.448755 5.181257 6.588322 7.550790 33 H 1.080609 2.864675 3.525256 4.844736 5.852332 34 H 4.228361 2.612883 1.929934 2.537000 3.130279 35 H 4.925148 2.758460 2.164595 1.092145 2.157139 36 H 8.140424 5.745118 5.875941 4.952005 5.670000 37 H 8.551668 6.507031 6.800604 6.305906 7.054916 38 H 9.971369 8.272070 8.529091 8.267971 8.875473 39 H 8.405916 7.187913 6.900352 7.063029 7.226880 40 H 6.670993 5.059721 4.591095 4.600672 4.799993 41 H 3.845439 3.805530 2.729191 3.872210 3.824274 42 H 5.420332 6.093611 5.424310 6.172686 6.096014 43 H 4.995653 5.041195 4.682366 5.083116 5.380578 44 H 2.757671 1.090408 2.183195 2.830084 4.241098 45 H 3.311297 1.089473 2.177593 2.737740 4.172817 46 H 5.962908 4.191635 2.756435 2.160423 1.090824 47 H 6.804440 4.716024 3.505985 2.174095 1.092176 48 H 5.817931 4.242221 2.819478 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734141 6.611646 5.701355 0.000000 20 C 3.594662 2.534810 1.472624 4.228845 0.000000 21 C 4.717835 3.031812 2.501269 3.717829 1.398058 22 C 5.971165 4.407064 3.771528 2.452554 2.418330 23 C 6.316179 5.201799 4.266668 1.434707 2.794142 24 C 5.532163 4.934316 3.760147 2.454301 2.417465 25 C 4.150512 3.753982 2.484056 3.720369 1.397432 26 C 3.861534 6.242024 5.752544 10.273635 6.754816 27 C 4.881606 7.248102 6.571912 10.538451 7.387216 28 C 6.132600 8.535316 7.922268 11.879578 8.767532 29 C 6.571722 8.977682 8.550297 12.907360 9.545173 30 C 5.856534 8.192238 7.943521 12.700857 9.071468 31 C 4.511847 6.830025 6.585496 11.448782 7.735059 32 H 6.708736 7.883350 6.941326 8.596897 6.968220 33 H 5.715854 7.639388 7.176468 11.125300 7.994709 34 H 2.505675 4.245242 3.222519 7.079030 3.802277 35 H 2.120441 4.264707 4.329259 9.791341 5.697326 36 H 3.491109 1.079132 2.201897 6.600781 2.930567 37 H 4.823591 2.746429 2.724126 4.583339 2.156613 38 H 6.860744 5.074131 4.646181 2.668897 3.401941 39 H 6.173059 5.871995 4.629504 2.672213 3.400688 40 H 3.766193 4.018015 2.680111 4.594711 2.145605 41 H 4.912540 7.164011 6.314252 9.796402 6.944140 42 H 7.637147 10.045074 9.628275 13.928206 10.617636 43 H 6.489900 8.735800 8.628748 13.577599 9.831273 44 H 3.389192 5.145275 4.979018 9.790020 6.073088 45 H 2.551506 3.920306 3.492205 8.027724 4.408009 46 H 2.761955 4.796874 4.202247 8.596157 5.104597 47 H 2.690900 4.480873 4.406190 9.457235 5.600412 48 H 3.434349 5.704172 5.410982 10.255215 6.538557 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780699 2.417882 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019425 9.055884 9.010491 7.906691 6.701307 27 C 8.710604 9.615777 9.373406 8.157552 7.076337 28 C 10.091465 10.999027 10.737177 9.503182 8.444364 29 C 10.829597 11.836186 11.702584 10.525981 9.386838 30 C 10.289404 11.394236 11.422277 10.340487 9.114427 31 C 8.930744 10.057800 10.142674 9.109411 7.852635 32 H 7.748491 8.151286 7.826883 7.044458 6.582915 33 H 9.020308 9.952650 9.971081 9.050986 8.020813 34 H 5.125628 6.001311 5.830366 4.707221 3.532700 35 H 6.794500 8.060671 8.386912 7.530285 6.158575 36 H 2.929820 4.248298 5.263258 5.269913 4.273329 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146707 1.083867 2.151700 3.398587 3.866357 39 H 3.864562 3.398808 2.151046 1.083880 2.146604 40 H 3.387750 3.865442 3.390615 2.142933 1.082932 41 H 8.287169 9.077886 8.702671 7.433003 6.453044 42 H 11.907890 12.903887 12.743003 11.547183 10.429437 43 H 10.999884 12.156940 12.270447 11.237319 9.979043 44 H 7.031625 8.173758 8.474216 7.697803 6.476007 45 H 5.349080 6.434985 6.719214 5.995960 4.816122 46 H 6.457711 7.444863 7.324590 6.168846 4.938835 47 H 6.796267 7.952852 8.107285 7.141743 5.829087 48 H 7.839939 8.942185 8.942963 7.832059 6.550479 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439837 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611099 5.565251 6.393867 7.183390 7.219609 33 H 3.042762 3.466338 3.851897 3.895592 3.512722 34 H 3.200702 3.615457 4.999273 5.878895 5.635986 35 H 2.748390 4.026710 4.977715 5.028595 4.074112 36 H 7.296499 8.323289 9.605073 10.016842 9.187265 37 H 8.320018 9.150089 10.514270 11.136918 10.472964 38 H 10.033022 10.637643 12.021229 12.827327 12.339100 39 H 8.129635 8.196830 9.492679 10.610102 10.565902 40 H 5.882787 6.142704 7.491843 8.486125 8.306154 41 H 2.144379 1.081200 2.145029 3.400279 3.866459 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166306 1.083303 44 H 2.716111 3.950515 4.873480 4.922895 3.996103 45 H 3.453903 4.477316 5.691411 6.104952 5.400437 46 H 3.319538 3.663742 4.763771 5.475624 5.252265 47 H 4.012875 4.735686 5.661602 5.993375 5.440170 48 H 2.672649 3.195701 3.950226 4.277158 3.896934 31 32 33 34 35 31 C 0.000000 32 H 6.483940 0.000000 33 H 3.058028 4.158280 0.000000 34 H 4.434146 4.814102 4.817057 0.000000 35 H 2.805570 7.113620 4.799783 3.531284 0.000000 36 H 7.828615 8.693462 8.580094 5.281674 5.211907 37 H 9.094944 8.248287 9.230090 5.663457 6.806628 38 H 10.988981 8.918102 10.804206 7.026524 8.930655 39 H 9.408753 7.054825 9.294760 4.979338 8.067561 40 H 7.100177 6.208526 7.413960 2.736071 5.613545 41 H 3.363486 5.185986 4.004676 3.177904 4.516092 42 H 3.384171 7.961065 4.658013 6.930642 6.036835 43 H 2.129966 8.021371 4.066510 6.552396 4.538958 44 H 2.769751 5.161918 2.731061 3.613376 2.597065 45 H 4.082216 4.579205 3.808979 2.518548 3.043968 46 H 4.256891 7.273120 6.134720 2.689259 3.057133 47 H 4.448009 8.510528 6.798321 3.945974 2.525975 48 H 3.098760 7.810736 5.670000 3.788977 2.475718 36 37 38 39 40 36 H 0.000000 37 H 2.316701 0.000000 38 H 4.714120 2.460132 0.000000 39 H 6.282426 4.948541 4.291517 0.000000 40 H 4.739767 4.288342 4.949277 2.474888 0.000000 41 H 8.239561 8.838565 10.122320 7.367859 5.472370 42 H 11.080169 12.219795 13.899455 11.591226 9.509634 43 H 9.681042 11.097951 13.068791 11.517198 9.215168 44 H 6.043334 7.053032 8.983044 8.205657 6.031948 45 H 4.831172 5.465756 7.258948 6.560888 4.499890 46 H 5.806016 6.889761 8.470737 6.395670 4.056856 47 H 5.370620 6.979085 8.883887 7.560668 5.167520 48 H 6.700207 8.116083 9.932191 8.098396 5.710658 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532340 0.000000 44 H 4.441463 5.919377 4.469387 0.000000 45 H 4.560391 7.160311 6.041319 1.774007 0.000000 46 H 3.499739 6.436978 6.087592 4.752843 4.375518 47 H 4.900825 6.914260 6.022191 4.939790 4.826472 48 H 3.547586 5.178794 4.598596 4.434791 4.737027 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338054 0.0735402 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1355353450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0944287720 Hartrees. 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-44707.chk" B after Tr= -0.000002 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000175 -0.000000591 -0.000000290 2 9 0.000000004 -0.000000258 -0.000000174 3 9 0.000000411 0.000000310 0.000000156 4 8 0.000000211 0.000000078 -0.000000107 5 7 -0.000000346 0.000000259 -0.000000101 6 7 0.000000093 0.000000239 0.000000231 7 7 -0.000000509 0.000000280 0.000000345 8 7 0.000000095 -0.000000331 -0.000000465 9 7 -0.000000092 0.000000033 0.000000080 10 6 -0.000000397 0.000000019 0.000000442 11 6 -0.000000149 -0.000000081 0.000000030 12 6 -0.000000282 -0.000000061 0.000000009 13 6 0.000000069 -0.000000056 0.000000029 14 6 -0.000000075 -0.000000190 0.000000109 15 6 0.000000285 -0.000000147 -0.000000289 16 6 0.000000253 0.000000147 -0.000000072 17 6 -0.000000089 -0.000000061 -0.000000238 18 6 -0.000000234 -0.000000049 -0.000000056 19 6 -0.000000211 0.000000149 0.000000375 20 6 0.000000079 -0.000000167 -0.000000109 21 6 -0.000000115 -0.000000258 -0.000000102 22 6 -0.000000140 -0.000000109 -0.000000009 23 6 -0.000000188 0.000000020 -0.000000132 24 6 -0.000000141 0.000000083 -0.000000004 25 6 0.000000098 0.000000045 0.000000093 26 6 0.000000245 0.000000270 -0.000000012 27 6 0.000000061 0.000000206 0.000000236 28 6 0.000000274 0.000000180 0.000000028 29 6 0.000000111 0.000000177 0.000000068 30 6 0.000000196 -0.000000035 0.000000011 31 6 0.000000181 0.000000022 -0.000000001 32 1 -0.000000259 0.000000327 0.000000412 33 1 -0.000000225 0.000000136 0.000000254 34 1 -0.000000042 0.000000179 -0.000000011 35 1 -0.000000008 0.000000001 -0.000000221 36 1 -0.000000146 -0.000000366 -0.000000283 37 1 -0.000000259 -0.000000244 -0.000000155 38 1 -0.000000256 -0.000000174 -0.000000043 39 1 0.000000020 0.000000145 0.000000157 40 1 0.000000044 0.000000001 0.000000071 41 1 0.000000333 0.000000184 0.000000196 42 1 0.000000332 0.000000208 0.000000049 43 1 0.000000124 -0.000000024 -0.000000063 44 1 0.000000026 -0.000000094 -0.000000023 45 1 -0.000000248 -0.000000184 0.000000066 46 1 0.000000310 -0.000000060 -0.000000075 47 1 0.000000374 -0.000000077 -0.000000288 48 1 0.000000357 -0.000000081 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000591 RMS 0.000000203 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 0.000000082 Search for a local minimum. Step number 37 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 37 DE= -2.73D-11 DEPred=-2.95D-11 R= 9.26D-01 Trust test= 9.26D-01 RLast= 9.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00142 0.00271 0.00294 0.00406 0.00469 Eigenvalues --- 0.00785 0.00972 0.01085 0.01560 0.01610 Eigenvalues --- 0.01672 0.01876 0.01924 0.02093 0.02136 Eigenvalues --- 0.02162 0.02174 0.02181 0.02200 0.02209 Eigenvalues --- 0.02227 0.02235 0.02240 0.02258 0.02267 Eigenvalues --- 0.02284 0.02294 0.02304 0.02314 0.02351 Eigenvalues --- 0.02511 0.02676 0.03292 0.03626 0.04611 Eigenvalues --- 0.04736 0.04849 0.05288 0.05502 0.05616 Eigenvalues --- 0.05785 0.05907 0.06332 0.06788 0.07359 Eigenvalues --- 0.07606 0.07688 0.08526 0.09710 0.12494 Eigenvalues --- 0.14782 0.15369 0.15778 0.15854 0.15964 Eigenvalues --- 0.15993 0.15998 0.16004 0.16007 0.16012 Eigenvalues --- 0.16033 0.16109 0.16258 0.17691 0.18536 Eigenvalues --- 0.19463 0.20127 0.21675 0.21977 0.22435 Eigenvalues --- 0.22530 0.22941 0.23019 0.23491 0.23662 Eigenvalues --- 0.24130 0.24259 0.24548 0.24760 0.24999 Eigenvalues --- 0.25040 0.25430 0.25632 0.25703 0.26398 Eigenvalues --- 0.27466 0.27970 0.29733 0.30331 0.30958 Eigenvalues --- 0.32414 0.33495 0.33925 0.34615 0.34715 Eigenvalues --- 0.34773 0.35045 0.35294 0.35444 0.35474 Eigenvalues --- 0.35499 0.35546 0.35608 0.35645 0.35851 Eigenvalues --- 0.35894 0.36031 0.36115 0.36189 0.36748 Eigenvalues --- 0.38238 0.40719 0.41211 0.42023 0.42871 Eigenvalues --- 0.43543 0.44736 0.46037 0.46162 0.46759 Eigenvalues --- 0.46943 0.47148 0.47902 0.48127 0.48621 Eigenvalues --- 0.48702 0.48811 0.49819 0.50210 0.51973 Eigenvalues --- 0.53522 0.54083 0.56835 0.57354 0.57845 Eigenvalues --- 0.63801 0.64869 1.30018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-9.06110827D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42071301D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 0.00000 0.00000 3.28311 R2 3.25236 -0.00000 0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 -0.00000 0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 0.00000 0.00000 0.00000 2.53436 R5 2.65095 -0.00000 0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 -0.00000 0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 0.00000 0.00000 0.00000 0.00000 2.55414 R8 2.54570 -0.00000 0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 -0.00000 0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 -0.00000 0.00000 -0.00000 -0.00000 2.48936 R11 2.56827 0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 -0.00000 0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 0.00000 0.00000 -0.00000 -0.00000 2.45421 R14 2.60921 0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R18 2.93059 -0.00000 0.00000 -0.00000 -0.00000 2.93059 R19 2.06057 -0.00000 0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95057 0.00000 0.00000 0.00000 0.00000 2.95057 R22 2.87829 -0.00000 0.00000 -0.00000 -0.00000 2.87829 R23 2.89797 0.00000 0.00000 0.00000 0.00000 2.89797 R24 2.84359 -0.00000 0.00000 -0.00000 -0.00000 2.84359 R25 2.06385 0.00000 0.00000 0.00000 0.00000 2.06386 R26 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 0.00000 0.00000 0.00000 0.00000 2.57710 R30 2.03926 0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78286 0.00000 0.00000 0.00000 0.00000 2.78286 R32 2.71120 0.00000 0.00000 0.00000 0.00000 2.71120 R33 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 -0.00000 0.00000 0.00000 0.00000 2.64076 R35 2.61441 0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63929 -0.00000 0.00000 -0.00000 -0.00000 2.63929 R40 2.61617 -0.00000 0.00000 -0.00000 -0.00000 2.61617 R41 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R42 2.04644 -0.00000 0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 -0.00000 0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 -0.00000 0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R46 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R47 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R48 2.62515 -0.00000 0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R51 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 -0.00000 0.00000 -0.00000 -0.00000 1.55983 A2 1.87130 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.034543D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003736 7.876448 6.631069 2 9 0 -2.037024 10.799002 2.860011 3 9 0 2.342038 9.517080 -0.057524 4 8 0 1.068426 8.394022 4.422432 5 7 0 1.132553 11.116135 5.112569 6 7 0 2.111688 10.809760 5.992475 7 7 0 2.806417 12.409993 4.556725 8 7 0 -0.505584 7.375481 6.475044 9 7 0 3.789916 4.382528 12.017762 10 6 0 3.088132 11.611688 5.619932 11 6 0 1.571715 12.064869 4.262986 12 6 0 -0.112504 10.386964 5.120474 13 6 0 -0.073890 9.166388 4.164608 14 6 0 -1.363313 8.305012 4.347135 15 6 0 -1.347250 7.085124 3.417960 16 6 0 -1.492530 7.846440 5.774485 17 6 0 -2.215674 7.206387 8.006597 18 6 0 -0.890189 7.013063 7.750645 19 6 0 3.003266 4.831751 11.298651 20 6 0 0.112411 6.461188 8.677387 21 6 0 -0.129316 6.399405 10.053002 22 6 0 0.812317 5.864625 10.914028 23 6 0 2.024262 5.386440 10.408564 24 6 0 2.280176 5.453483 9.037195 25 6 0 1.330342 5.986928 8.182879 26 6 0 0.038757 9.658133 2.727458 27 6 0 1.154984 9.346377 1.957293 28 6 0 1.257103 9.832157 0.665156 29 6 0 0.283157 10.631424 0.093081 30 6 0 -0.835667 10.950807 0.852044 31 6 0 -0.934593 10.461791 2.140561 32 1 0 4.037369 11.627560 6.135810 33 1 0 0.962386 12.462229 3.463899 34 1 0 0.964552 8.014191 5.312964 35 1 0 -2.224913 8.931482 4.106381 36 1 0 -2.763546 6.975300 8.907131 37 1 0 -1.054900 6.790331 10.460650 38 1 0 0.620389 5.822096 11.979919 39 1 0 3.222292 5.085531 8.647549 40 1 0 1.524153 6.036116 7.118567 41 1 0 1.941958 8.734662 2.376187 42 1 0 0.407187 10.991371 -0.920777 43 1 0 -1.632924 11.572213 0.462451 44 1 0 -0.928008 11.056614 4.845682 45 1 0 -0.261629 10.050330 6.145848 46 1 0 -0.449639 6.493854 3.603942 47 1 0 -2.225867 6.459178 3.588462 48 1 0 -1.344610 7.399057 2.372614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867929 0.000000 3 F 8.718157 5.415858 0.000000 4 O 4.661380 4.227163 4.790966 0.000000 5 N 5.469031 3.901385 5.545241 2.808968 0.000000 6 N 5.931247 5.198486 6.190846 3.064184 1.351594 7 N 7.655966 5.378945 5.465884 4.377976 2.187431 8 N 2.552661 5.209056 7.441092 2.779955 4.304918 9 N 9.347602 12.609075 13.201232 9.010418 10.004236 10 C 7.217012 5.877486 6.097339 3.983289 2.080211 11 C 6.639687 4.073543 5.074587 3.708617 1.347127 12 C 4.116286 2.997206 5.795959 2.419437 1.442886 13 C 4.041209 2.867280 4.877100 1.402822 2.481058 14 C 2.844470 2.980840 5.882156 2.434532 3.836359 15 C 3.700569 3.818374 5.621766 2.925349 5.026944 16 C 1.737349 4.184286 7.176857 2.947268 4.245009 17 C 1.721075 6.279024 9.546837 5.004201 5.905265 18 C 2.542827 6.290220 8.813904 4.101247 5.280732 19 C 8.193936 11.498837 12.302531 7.982216 9.014470 20 C 3.987575 7.568260 9.518844 4.770163 5.951231 21 C 4.706758 8.644936 10.865092 6.092323 6.946059 22 C 6.078934 9.865800 11.664281 6.971676 7.831848 23 C 6.763903 10.137580 11.256207 6.767049 7.853160 24 C 6.291258 9.239609 9.961454 5.604564 6.984651 25 C 4.976207 7.926419 9.021627 4.472545 5.981194 26 C 5.260166 2.372344 3.616784 2.351836 3.001819 27 C 6.426494 3.621316 2.344723 2.644122 3.617778 28 C 7.587600 4.074733 1.341128 4.027525 4.630724 29 C 7.819133 3.614861 2.345941 4.936182 5.113871 30 C 6.895603 2.344832 3.602873 4.786480 4.696094 31 C 5.579428 1.358923 4.057138 3.673512 3.678871 32 H 7.993327 6.950943 6.759117 4.712330 3.121944 33 H 6.840356 3.482451 4.793513 4.180949 2.135190 34 H 4.183741 4.773008 5.744414 0.973709 3.112947 35 H 2.844945 2.253080 6.207904 3.351840 4.130097 36 H 2.459718 7.191396 10.625096 6.067067 6.835554 37 H 4.432077 8.648914 11.384478 6.598516 7.217998 38 H 6.779738 10.723999 12.708935 7.995696 8.686176 39 H 7.114692 9.685027 9.807741 5.782462 7.295977 40 H 4.911850 7.314531 8.017627 3.610617 5.475763 41 H 6.580307 4.508644 2.587507 2.250825 3.716764 42 H 8.852543 4.506165 2.581160 5.977737 6.078074 43 H 7.320495 2.551362 4.504916 5.751490 5.429500 44 H 4.196393 2.288923 6.091371 3.354741 2.078626 45 H 3.532755 3.809102 6.748723 2.735428 2.036504 46 H 4.195054 4.648389 5.508148 2.566142 5.113195 47 H 3.445460 4.404586 6.596191 3.910434 5.940466 48 H 4.595111 3.503801 4.897241 3.318803 5.240264 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344797 6.324209 0.000000 9 N 8.968269 11.003388 7.624357 0.000000 10 C 1.317315 1.359068 5.620628 9.679126 0.000000 11 C 2.204088 1.315250 5.585583 11.138911 2.084753 12 C 2.426144 3.595909 3.325417 9.942571 3.463160 13 C 3.289153 4.355560 2.954965 9.974284 4.253921 14 C 4.588741 5.855036 2.475424 10.038933 5.689418 15 C 5.697833 6.848647 3.184097 10.375505 6.709029 16 C 4.671100 6.386697 1.298710 8.881523 5.931563 17 C 5.980556 8.012524 2.301881 7.754401 7.296108 18 C 5.149499 7.279621 1.380734 6.857943 6.443161 19 C 8.042824 10.145052 6.484580 1.156607 8.844354 20 C 5.487799 7.721775 2.463364 5.385441 6.688093 21 C 6.400094 8.657642 3.727745 4.825811 7.561215 22 C 7.096789 9.339892 4.870743 3.504416 8.138521 23 C 6.994419 9.175298 5.082223 2.591311 7.925688 24 C 6.163474 8.291235 4.244897 3.508567 7.089003 25 C 5.354258 7.522204 2.866253 4.830107 6.426231 26 C 4.035298 4.310324 4.421675 11.323116 4.634810 27 C 4.397667 4.343964 5.201153 11.523702 4.720553 28 C 5.483280 4.918325 6.549590 12.845049 5.573976 29 C 6.178849 5.427178 7.207824 13.912012 6.274941 30 C 5.927127 5.396171 6.671585 13.755420 6.210130 31 C 4.923226 4.860915 5.338268 12.523480 5.441562 32 H 2.097042 2.149641 6.231668 9.335367 1.080478 33 H 3.231910 2.144165 6.090725 12.101449 3.144947 34 H 3.097235 4.825707 1.979818 8.131788 4.188771 35 H 5.088359 6.133281 3.314784 10.929826 6.140259 36 H 6.853189 8.915515 3.342691 7.703659 8.157444 37 H 6.793208 9.019241 4.065613 5.629774 7.990165 38 H 7.934119 10.162820 5.829620 3.481334 8.947545 39 H 6.407001 8.399735 4.884743 3.489233 7.195498 40 H 4.939733 6.988101 2.515523 5.645365 5.981550 41 H 4.172815 4.360057 4.963715 10.738529 4.484738 42 H 7.122595 6.145878 8.282872 14.917287 7.095994 43 H 6.721951 6.096943 7.418539 14.650051 6.992106 44 H 3.258194 3.982595 4.047716 10.873867 4.127584 45 H 2.496576 4.184044 2.706049 9.111442 3.733004 46 H 5.558105 6.819853 3.003934 9.655252 6.540050 47 H 6.597062 7.853255 3.483007 10.561970 7.675533 48 H 6.056591 6.863735 4.187416 11.335418 6.923911 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334500 1.550799 0.000000 14 C 4.770534 2.548941 1.561376 0.000000 15 C 5.833720 3.914754 2.551585 1.533542 0.000000 16 C 5.428570 2.964197 2.519226 1.504763 2.480709 17 C 7.208591 4.782165 4.815570 3.914736 4.671665 18 C 6.614037 4.348080 4.261785 3.671085 4.357323 19 C 10.191561 8.873460 8.896771 8.913705 9.279546 20 C 7.281329 5.302257 5.264787 4.932396 5.493767 21 C 8.277395 6.342771 6.506339 6.140929 6.780660 22 C 9.124477 7.407571 7.565823 7.335731 7.895846 23 C 9.087043 7.585177 7.594553 7.532241 7.944883 24 C 8.185683 6.738312 6.562727 6.588087 6.884495 25 C 7.236379 5.551616 5.312940 5.228979 5.574943 26 C 3.240399 2.506113 1.523123 2.533790 3.003029 27 C 3.588884 3.563013 2.532739 3.624583 3.675321 28 C 4.245982 4.693985 3.802757 4.770296 4.680468 29 C 4.593828 5.048860 4.341791 5.120549 5.127308 30 C 4.321013 4.365820 3.838950 4.415235 4.667885 31 C 3.654604 3.092137 2.552577 3.115199 3.633719 32 H 3.127005 4.448756 5.181260 6.588327 7.550798 33 H 1.080609 2.864673 3.525256 4.844733 5.852331 34 H 4.228368 2.612883 1.929933 2.536998 3.130277 35 H 4.925142 2.758457 2.164594 1.092145 2.157140 36 H 8.140410 5.745106 5.875936 4.952005 5.670004 37 H 8.551661 6.507024 6.800601 6.305906 7.054917 38 H 9.971373 8.272070 8.529091 8.267971 8.875471 39 H 8.405948 7.187928 6.900360 7.063030 7.226873 40 H 6.671017 5.059734 4.591102 4.600673 4.799987 41 H 3.845435 3.805526 2.729191 3.872215 3.824285 42 H 5.420325 6.093611 5.424310 6.172688 6.096019 43 H 4.995647 5.041198 4.682366 5.083115 5.380576 44 H 2.757667 1.090408 2.183194 2.830080 4.241095 45 H 3.311297 1.089473 2.177593 2.737738 4.172816 46 H 5.962920 4.191639 2.756441 2.160423 1.090824 47 H 6.804439 4.716023 3.505985 2.174095 1.092176 48 H 5.817926 4.242218 2.819474 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611646 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228846 0.000000 21 C 4.717836 3.031812 2.501269 3.717829 1.398058 22 C 5.971166 4.407064 3.771529 2.452554 2.418330 23 C 6.316180 5.201799 4.266668 1.434707 2.794143 24 C 5.532164 4.934316 3.760148 2.454301 2.417465 25 C 4.150513 3.753983 2.484056 3.720369 1.397432 26 C 3.861534 6.242021 5.752543 10.273638 6.754816 27 C 4.881607 7.248101 6.571911 10.538452 7.387214 28 C 6.132601 8.535316 7.922268 11.879579 8.767531 29 C 6.571723 8.977681 8.550296 12.907363 9.545173 30 C 5.856534 8.192236 7.943520 12.700861 9.071468 31 C 4.511846 6.830022 6.585495 11.448787 7.735059 32 H 6.708741 7.883347 6.941333 8.596937 6.968236 33 H 5.715848 7.639374 7.176464 11.125319 7.994711 34 H 2.505673 4.245238 3.222516 7.079034 3.802276 35 H 2.120441 4.264706 4.329259 9.791343 5.697326 36 H 3.491108 1.079132 2.201897 6.600780 2.930567 37 H 4.823592 2.746430 2.724127 4.583339 2.156613 38 H 6.860745 5.074131 4.646182 2.668897 3.401941 39 H 6.173060 5.871995 4.629505 2.672213 3.400688 40 H 3.766193 4.018015 2.680111 4.594711 2.145605 41 H 4.912542 7.164010 6.314251 9.796401 6.944138 42 H 7.637148 10.045073 9.628275 13.928208 10.617636 43 H 6.489899 8.735798 8.628747 13.577604 9.831273 44 H 3.389185 5.145262 4.979011 9.790029 6.073087 45 H 2.551501 3.920292 3.492199 8.027733 4.408009 46 H 2.761950 4.796869 4.202239 8.596144 5.104587 47 H 2.690906 4.480886 4.406200 9.457239 5.600420 48 H 3.434349 5.704177 5.410981 10.255205 6.538553 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019424 9.055884 9.010494 7.906695 6.701310 27 C 8.710601 9.615775 9.373406 8.157554 7.076338 28 C 10.091462 10.999025 10.737176 9.503184 8.444366 29 C 10.829595 11.836185 11.702585 10.525983 9.386840 30 C 10.289404 11.394237 11.422280 10.340491 9.114430 31 C 8.930743 10.057801 10.142677 9.109416 7.852639 32 H 7.748500 8.151304 7.826916 7.044500 6.582949 33 H 9.020306 9.952654 9.971095 9.051006 8.020828 34 H 5.125626 6.001310 5.830369 4.707227 3.532705 35 H 6.794501 8.060673 8.386914 7.530287 6.158577 36 H 2.929820 4.248298 5.263258 5.269912 4.273328 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146708 1.083867 2.151699 3.398587 3.866357 39 H 3.864562 3.398808 2.151046 1.083880 2.146604 40 H 3.387749 3.865442 3.390615 2.142933 1.082932 41 H 8.287164 9.077882 8.702670 7.433005 6.453045 42 H 11.907888 12.903886 12.743004 11.547185 10.429439 43 H 10.999884 12.156942 12.270451 11.237323 9.979046 44 H 7.031621 8.173758 8.474222 7.697812 6.476013 45 H 5.349076 6.434985 6.719220 5.995971 4.816129 46 H 6.457701 7.444852 7.324577 6.168833 4.938822 47 H 6.796276 7.952859 8.107290 7.141746 5.829091 48 H 7.839936 8.942180 8.942954 7.832048 6.550470 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611097 5.565245 6.393857 7.183381 7.219603 33 H 3.042760 3.466337 3.851896 3.895589 3.512717 34 H 3.200701 3.615455 4.999271 5.878893 5.635984 35 H 2.748391 4.026713 4.977719 5.028597 4.074112 36 H 7.296496 8.323288 9.605072 10.016841 9.187263 37 H 8.320015 9.150084 10.514266 11.136915 10.472963 38 H 10.033022 10.637640 12.021226 12.827325 12.339100 39 H 8.129641 8.196835 9.492683 10.610107 10.565908 40 H 5.882793 6.142709 7.491847 8.486129 8.306158 41 H 2.144379 1.081201 2.145029 3.400279 3.866459 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166306 1.083303 44 H 2.716111 3.950514 4.873480 4.922897 3.996107 45 H 3.453902 4.477313 5.691409 6.104952 5.400439 46 H 3.319551 3.663762 4.763791 5.475639 5.252275 47 H 4.012875 4.735692 5.661607 5.993374 5.440164 48 H 2.672648 3.195703 3.950229 4.277160 3.896933 31 32 33 34 35 31 C 0.000000 32 H 6.483937 0.000000 33 H 3.058023 4.158281 0.000000 34 H 4.434145 4.814117 4.817062 0.000000 35 H 2.805570 7.113620 4.799774 3.531282 0.000000 36 H 7.828611 8.693456 8.580077 5.281670 5.211907 37 H 9.094943 8.248286 9.230081 5.663452 6.806629 38 H 10.988981 8.918115 10.804208 7.026522 8.930657 39 H 9.408760 7.054880 9.294787 4.979347 8.067564 40 H 7.100182 6.208568 7.413981 2.736080 5.613547 41 H 3.363486 5.185979 4.004676 3.177902 4.516096 42 H 3.384171 7.961054 4.658010 6.930641 6.036837 43 H 2.129966 8.021365 4.066505 6.552395 4.538957 44 H 2.769754 5.161916 2.731056 3.613375 2.597059 45 H 4.082218 4.579207 3.808978 2.518547 3.043966 46 H 4.256899 7.273138 6.134731 2.689259 3.057135 47 H 4.448002 8.510539 6.798316 3.945978 2.525971 48 H 3.098759 7.810735 5.669995 3.788968 2.475723 36 37 38 39 40 36 H 0.000000 37 H 2.316702 0.000000 38 H 4.714120 2.460132 0.000000 39 H 6.282425 4.948540 4.291517 0.000000 40 H 4.739767 4.288342 4.949276 2.474888 0.000000 41 H 8.239560 8.838559 10.122315 7.367863 5.472375 42 H 11.080168 12.219792 13.899453 11.591230 9.509638 43 H 9.681039 11.097950 13.068792 11.517204 9.215172 44 H 6.043318 7.053024 8.983043 8.205670 6.031958 45 H 4.831157 5.465747 7.258947 6.560903 4.499902 46 H 5.806011 6.889752 8.470727 6.395656 4.056842 47 H 5.370635 6.979097 8.883895 7.560668 5.167521 48 H 6.700213 8.116083 9.932187 8.098383 5.710647 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441460 5.919379 4.469392 0.000000 45 H 4.560386 7.160311 6.041322 1.774007 0.000000 46 H 3.499763 6.436994 6.087599 4.752845 4.375517 47 H 4.900837 6.914259 6.022180 4.939784 4.826472 48 H 3.547589 5.178796 4.598595 4.434789 4.737024 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338054 0.0735401 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1353971253 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0942905547 Hartrees. 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-44707.chk" B after Tr= -0.000000 0.000005 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000262 -0.000000257 2 9 0.000000033 -0.000000096 -0.000000096 3 9 0.000000315 0.000000301 0.000000185 4 8 0.000000107 0.000000074 0.000000021 5 7 -0.000000321 0.000000093 0.000000181 6 7 -0.000000129 0.000000143 0.000000255 7 7 -0.000000283 0.000000179 0.000000274 8 7 0.000000092 -0.000000063 -0.000000011 9 7 -0.000000148 0.000000150 0.000000254 10 6 -0.000000330 0.000000196 0.000000284 11 6 -0.000000109 0.000000155 0.000000202 12 6 -0.000000173 0.000000002 0.000000010 13 6 0.000000109 0.000000016 -0.000000032 14 6 0.000000121 -0.000000157 -0.000000155 15 6 0.000000316 -0.000000066 -0.000000153 16 6 -0.000000027 -0.000000205 -0.000000204 17 6 -0.000000106 -0.000000440 -0.000000277 18 6 -0.000000072 -0.000000123 -0.000000122 19 6 -0.000000292 0.000000133 -0.000000173 20 6 -0.000000094 -0.000000174 -0.000000038 21 6 -0.000000162 -0.000000230 -0.000000045 22 6 -0.000000065 -0.000000230 -0.000000111 23 6 -0.000000160 0.000000033 0.000000112 24 6 -0.000000025 0.000000111 0.000000216 25 6 0.000000066 0.000000010 0.000000053 26 6 0.000000126 0.000000037 0.000000016 27 6 0.000000222 0.000000135 0.000000066 28 6 0.000000301 0.000000215 0.000000116 29 6 0.000000248 0.000000160 0.000000053 30 6 0.000000171 0.000000062 -0.000000052 31 6 0.000000040 -0.000000033 -0.000000056 32 1 -0.000000335 0.000000290 0.000000362 33 1 -0.000000205 0.000000128 0.000000161 34 1 0.000000086 0.000000029 0.000000088 35 1 0.000000038 -0.000000151 -0.000000240 36 1 -0.000000123 -0.000000407 -0.000000305 37 1 -0.000000268 -0.000000262 -0.000000184 38 1 -0.000000296 -0.000000158 -0.000000107 39 1 0.000000013 0.000000210 0.000000136 40 1 0.000000090 0.000000086 -0.000000002 41 1 0.000000211 0.000000214 0.000000124 42 1 0.000000293 0.000000189 0.000000076 43 1 0.000000131 -0.000000004 -0.000000064 44 1 -0.000000217 -0.000000071 -0.000000037 45 1 -0.000000145 -0.000000034 0.000000005 46 1 0.000000336 0.000000009 -0.000000125 47 1 0.000000332 -0.000000163 -0.000000242 48 1 0.000000336 -0.000000031 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000440 RMS 0.000000180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000446 RMS 0.000000091 Search for a local minimum. Step number 38 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 37 38 DE= 5.46D-12 DEPred=-1.03D-11 R=-5.27D-01 Trust test=-5.27D-01 RLast= 4.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- -2.43380 0.00025 0.00206 0.00300 0.00360 Eigenvalues --- 0.00415 0.00667 0.01055 0.01186 0.01538 Eigenvalues --- 0.01612 0.01748 0.01862 0.01998 0.02087 Eigenvalues --- 0.02131 0.02156 0.02163 0.02184 0.02194 Eigenvalues --- 0.02220 0.02230 0.02238 0.02256 0.02262 Eigenvalues --- 0.02267 0.02287 0.02295 0.02316 0.02321 Eigenvalues --- 0.02522 0.02640 0.03081 0.03290 0.03861 Eigenvalues --- 0.04619 0.05075 0.05194 0.05352 0.05504 Eigenvalues --- 0.05563 0.05693 0.06149 0.06527 0.07213 Eigenvalues --- 0.07517 0.08274 0.08386 0.09404 0.10559 Eigenvalues --- 0.11170 0.14033 0.15391 0.15626 0.15866 Eigenvalues --- 0.15951 0.15991 0.16000 0.16000 0.16009 Eigenvalues --- 0.16011 0.16036 0.16154 0.16245 0.18295 Eigenvalues --- 0.18810 0.20373 0.20590 0.20639 0.22037 Eigenvalues --- 0.22398 0.22725 0.22934 0.23106 0.23596 Eigenvalues --- 0.23657 0.24136 0.24359 0.24599 0.24770 Eigenvalues --- 0.25043 0.25099 0.25293 0.25693 0.25848 Eigenvalues --- 0.26818 0.27281 0.28648 0.30149 0.30992 Eigenvalues --- 0.32122 0.32422 0.33656 0.34292 0.34545 Eigenvalues --- 0.34699 0.34750 0.34857 0.35068 0.35400 Eigenvalues --- 0.35484 0.35541 0.35583 0.35596 0.35622 Eigenvalues --- 0.35894 0.35952 0.36087 0.36155 0.36509 Eigenvalues --- 0.38425 0.39804 0.40963 0.41444 0.42469 Eigenvalues --- 0.43497 0.43826 0.45346 0.45769 0.46129 Eigenvalues --- 0.46923 0.46946 0.47272 0.47803 0.48096 Eigenvalues --- 0.48441 0.48564 0.49572 0.50781 0.51475 Eigenvalues --- 0.53455 0.53792 0.55132 0.56841 0.57207 Eigenvalues --- 0.62662 0.64683 1.29861 Use linear search instead of GDIIS. RFO step: Lambda=-2.43380049D+00 EMin=-2.43380049D+00 I= 1 Eig= -2.43D+00 Dot1= -1.79D-08 I= 1 Stepn= -1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.79D-08. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= -2.45D-09. Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.07668706 RMS(Int)= 0.00056953 Iteration 2 RMS(Cart)= 0.00123025 RMS(Int)= 0.00001223 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00001223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 -0.00345 -0.00345 3.27967 R2 3.25236 0.00000 0.00000 0.00023 0.00025 3.25261 R3 2.56799 0.00000 0.00000 -0.00148 -0.00148 2.56652 R4 2.53436 -0.00000 0.00000 0.00571 0.00571 2.54008 R5 2.65095 0.00000 0.00000 -0.01659 -0.01659 2.63436 R6 1.84004 0.00000 0.00000 -0.01407 -0.01407 1.82597 R7 2.55414 0.00000 0.00000 -0.00472 -0.00472 2.54942 R8 2.54570 0.00000 0.00000 -0.00235 -0.00236 2.54334 R9 2.72666 -0.00000 0.00000 0.01835 0.01835 2.74500 R10 2.48936 -0.00000 0.00000 0.00125 0.00126 2.49062 R11 2.56827 -0.00000 0.00000 -0.00393 -0.00393 2.56434 R12 2.48546 -0.00000 0.00000 0.00705 0.00704 2.49250 R13 2.45421 0.00000 0.00000 0.00279 0.00277 2.45698 R14 2.60921 0.00000 0.00000 0.02948 0.02946 2.63867 R15 2.18567 0.00000 0.00000 0.00299 0.00299 2.18866 R16 2.04181 -0.00000 0.00000 0.00364 0.00364 2.04545 R17 2.04206 0.00000 0.00000 -0.00578 -0.00578 2.03628 R18 2.93059 0.00000 0.00000 -0.00584 -0.00584 2.92474 R19 2.06057 0.00000 0.00000 -0.00351 -0.00351 2.05706 R20 2.05881 -0.00000 0.00000 0.00527 0.00527 2.06407 R21 2.95057 0.00000 0.00000 0.01674 0.01674 2.96731 R22 2.87829 0.00000 0.00000 0.00240 0.00240 2.88069 R23 2.89797 -0.00000 0.00000 0.01556 0.01556 2.91354 R24 2.84359 0.00000 0.00000 0.01734 0.01734 2.86093 R25 2.06386 0.00000 0.00000 -0.00159 -0.00159 2.06226 R26 2.06136 -0.00000 0.00000 -0.00359 -0.00359 2.05776 R27 2.06391 -0.00000 0.00000 -0.00885 -0.00885 2.05506 R28 2.06258 0.00000 0.00000 0.00326 0.00326 2.06584 R29 2.57710 -0.00000 0.00000 0.00930 0.00931 2.58641 R30 2.03926 -0.00000 0.00000 0.00358 0.00358 2.04284 R31 2.78286 -0.00000 0.00000 0.02252 0.02252 2.80538 R32 2.71120 -0.00000 0.00000 -0.01256 -0.01256 2.69864 R33 2.64195 -0.00000 0.00000 0.00363 0.00364 2.64559 R34 2.64076 -0.00000 0.00000 0.00633 0.00633 2.64710 R35 2.61441 -0.00000 0.00000 -0.00049 -0.00049 2.61392 R36 2.04903 0.00000 0.00000 0.00111 0.00111 2.05015 R37 2.64086 -0.00000 0.00000 -0.01636 -0.01637 2.62449 R38 2.04821 -0.00000 0.00000 -0.00154 -0.00154 2.04667 R39 2.63929 -0.00000 0.00000 -0.01041 -0.01042 2.62887 R40 2.61617 -0.00000 0.00000 0.00582 0.00582 2.62198 R41 2.04824 -0.00000 0.00000 -0.00398 -0.00398 2.04426 R42 2.04644 0.00000 0.00000 -0.00673 -0.00673 2.03971 R43 2.62958 0.00000 0.00000 -0.00413 -0.00413 2.62545 R44 2.63054 0.00000 0.00000 -0.01446 -0.01446 2.61608 R45 2.61577 -0.00000 0.00000 0.00824 0.00824 2.62401 R46 2.04317 -0.00000 0.00000 0.00462 0.00462 2.04779 R47 2.61484 0.00000 0.00000 0.00168 0.00168 2.61653 R48 2.62515 0.00000 0.00000 0.00386 0.00386 2.62902 R49 2.04654 -0.00000 0.00000 0.00197 0.00197 2.04851 R50 2.61111 0.00000 0.00000 -0.00141 -0.00141 2.60969 R51 2.04715 0.00000 0.00000 -0.00175 -0.00175 2.04540 A1 1.55983 0.00000 0.00000 0.02009 0.02012 1.57995 A2 1.87129 0.00000 0.00000 -0.04752 -0.04752 1.82377 A3 1.91139 -0.00000 0.00000 -0.00760 -0.00761 1.90378 A4 2.10248 0.00000 0.00000 0.01029 0.01030 2.11278 A5 2.26616 0.00000 0.00000 -0.00273 -0.00272 2.26343 A6 1.78736 -0.00000 0.00000 0.01219 0.01219 1.79955 A7 1.78766 0.00000 0.00000 0.00241 0.00237 1.79004 A8 1.96260 -0.00000 0.00000 0.01220 0.01216 1.97476 A9 2.00995 0.00000 0.00000 -0.00921 -0.00922 2.00073 A10 2.12365 -0.00000 0.00000 0.00565 0.00564 2.12930 A11 2.14956 -0.00000 0.00000 0.00351 0.00350 2.15307 A12 1.92835 0.00000 0.00000 0.00209 0.00205 1.93040 A13 2.14303 -0.00000 0.00000 -0.00244 -0.00244 2.14059 A14 2.21180 0.00000 0.00000 0.00034 0.00034 2.21214 A15 1.95291 -0.00000 0.00000 0.00163 0.00163 1.95454 A16 1.91093 0.00000 0.00000 0.00173 0.00172 1.91266 A17 1.85398 0.00000 0.00000 0.00601 0.00601 1.86000 A18 1.92479 0.00000 0.00000 0.00100 0.00099 1.92578 A19 1.91805 0.00000 0.00000 -0.01123 -0.01123 1.90682 A20 1.90135 -0.00000 0.00000 0.00100 0.00097 1.90233 A21 1.91807 -0.00000 0.00000 -0.01150 -0.01150 1.90657 A22 1.92542 -0.00000 0.00000 0.01033 0.01034 1.93576 A23 1.86601 0.00000 0.00000 -0.00313 -0.00315 1.86287 A24 1.91940 0.00000 0.00000 0.00013 0.00014 1.91954 A25 1.90637 -0.00000 0.00000 0.00407 0.00406 1.91043 A26 1.92782 -0.00000 0.00000 -0.00011 -0.00011 1.92771 A27 1.93838 -0.00000 0.00000 -0.00618 -0.00622 1.93216 A28 1.92829 0.00000 0.00000 0.01203 0.01205 1.94033 A29 1.88523 0.00000 0.00000 -0.00278 -0.00277 1.88246 A30 1.91051 -0.00000 0.00000 0.00375 0.00376 1.91426 A31 1.90815 0.00000 0.00000 0.00082 0.00081 1.90896 A32 1.89248 -0.00000 0.00000 -0.00791 -0.00789 1.88459 A33 1.91399 -0.00000 0.00000 0.00390 0.00389 1.91787 A34 1.93145 -0.00000 0.00000 -0.00436 -0.00435 1.92710 A35 1.93000 -0.00000 0.00000 0.00923 0.00922 1.93922 A36 1.90149 0.00000 0.00000 -0.00092 -0.00092 1.90058 A37 1.89358 0.00000 0.00000 -0.00472 -0.00475 1.88883 A38 1.89263 0.00000 0.00000 -0.00335 -0.00334 1.88929 A39 1.98376 -0.00000 0.00000 -0.01624 -0.01626 1.96750 A40 2.13780 -0.00000 0.00000 -0.00904 -0.00903 2.12877 A41 2.16148 0.00000 0.00000 0.02526 0.02527 2.18675 A42 1.92862 0.00000 0.00000 -0.00838 -0.00836 1.92026 A43 2.11514 0.00000 0.00000 0.00161 0.00160 2.11674 A44 2.23918 -0.00000 0.00000 0.00682 0.00681 2.24599 A45 1.98988 0.00000 0.00000 -0.00770 -0.00771 1.98217 A46 2.08302 -0.00000 0.00000 0.01348 0.01348 2.09650 A47 2.21023 -0.00000 0.00000 -0.00573 -0.00573 2.20449 A48 2.11537 -0.00000 0.00000 -0.01084 -0.01085 2.10452 A49 2.09193 0.00000 0.00000 0.02317 0.02316 2.11509 A50 2.07588 0.00000 0.00000 -0.01233 -0.01231 2.06357 A51 2.10804 -0.00000 0.00000 0.00644 0.00645 2.11449 A52 2.09622 -0.00000 0.00000 -0.00193 -0.00193 2.09429 A53 2.07874 0.00000 0.00000 -0.00450 -0.00451 2.07423 A54 2.09142 0.00000 0.00000 0.00289 0.00288 2.09430 A55 2.10213 -0.00000 0.00000 -0.00135 -0.00135 2.10078 A56 2.08959 0.00000 0.00000 -0.00154 -0.00154 2.08806 A57 2.09402 -0.00000 0.00000 -0.01473 -0.01472 2.07930 A58 2.09750 -0.00000 0.00000 0.01633 0.01634 2.11385 A59 2.09166 0.00000 0.00000 -0.00161 -0.00163 2.09003 A60 2.09290 0.00000 0.00000 0.00535 0.00534 2.09824 A61 2.08973 0.00000 0.00000 -0.00168 -0.00168 2.08806 A62 2.10055 -0.00000 0.00000 -0.00367 -0.00367 2.09688 A63 2.10640 -0.00000 0.00000 -0.00071 -0.00071 2.10569 A64 2.08099 0.00000 0.00000 0.00037 0.00037 2.08136 A65 2.09578 0.00000 0.00000 0.00035 0.00035 2.09612 A66 2.10508 0.00000 0.00000 0.00604 0.00604 2.11112 A67 2.13234 -0.00000 0.00000 -0.00871 -0.00870 2.12364 A68 2.04530 0.00000 0.00000 0.00269 0.00269 2.04799 A69 2.09118 -0.00000 0.00000 0.00056 0.00056 2.09174 A70 2.09001 0.00000 0.00000 0.00006 0.00006 2.09007 A71 2.10194 0.00000 0.00000 -0.00061 -0.00061 2.10133 A72 2.07174 -0.00000 0.00000 0.00382 0.00382 2.07555 A73 2.07411 -0.00000 0.00000 -0.00047 -0.00047 2.07363 A74 2.13734 0.00000 0.00000 -0.00335 -0.00335 2.13399 A75 2.06441 0.00000 0.00000 -0.00346 -0.00346 2.06095 A76 2.09257 -0.00000 0.00000 -0.00001 -0.00001 2.09256 A77 2.12621 -0.00000 0.00000 0.00347 0.00347 2.12968 A78 2.07805 -0.00000 0.00000 0.00201 0.00201 2.08006 A79 2.12719 0.00000 0.00000 -0.00085 -0.00085 2.12634 A80 2.07795 0.00000 0.00000 -0.00116 -0.00116 2.07679 A81 2.07980 -0.00000 0.00000 -0.00549 -0.00549 2.07430 A82 2.05327 0.00000 0.00000 0.00393 0.00393 2.05720 A83 2.15009 -0.00000 0.00000 0.00155 0.00154 2.15163 A84 3.13950 -0.00000 0.00000 0.03691 0.03691 3.17642 A85 3.14453 -0.00000 0.00000 -0.00685 -0.00685 3.13768 D1 -0.00088 -0.00000 0.00000 0.00234 0.00232 0.00145 D2 3.12333 -0.00000 0.00000 0.00122 0.00124 3.12458 D3 0.00786 0.00000 0.00000 -0.00016 -0.00015 0.00771 D4 -3.11157 0.00000 0.00000 -0.00285 -0.00282 -3.11439 D5 1.15828 0.00000 0.00000 0.00049 0.00045 1.15873 D6 -0.96100 -0.00000 0.00000 0.00114 0.00116 -0.95985 D7 -3.05786 0.00000 0.00000 -0.00269 -0.00267 -3.06053 D8 0.00897 -0.00000 0.00000 0.00370 0.00370 0.01267 D9 3.07335 -0.00000 0.00000 0.00305 0.00306 3.07641 D10 -0.01111 0.00000 0.00000 -0.01136 -0.01134 -0.02245 D11 3.13155 -0.00000 0.00000 -0.00154 -0.00151 3.13003 D12 -3.06601 0.00000 0.00000 -0.01136 -0.01135 -3.07736 D13 0.07665 0.00000 0.00000 -0.00154 -0.00153 0.07512 D14 -1.59052 0.00000 0.00000 0.00570 0.00570 -1.58482 D15 2.55320 0.00000 0.00000 0.00211 0.00211 2.55531 D16 0.50265 0.00000 0.00000 -0.00326 -0.00327 0.49938 D17 1.45625 -0.00000 0.00000 0.00487 0.00488 1.46112 D18 -0.68322 -0.00000 0.00000 0.00128 0.00129 -0.68193 D19 -2.73377 -0.00000 0.00000 -0.00409 -0.00409 -2.73786 D20 -0.00429 0.00000 0.00000 0.00506 0.00505 0.00076 D21 3.13073 0.00000 0.00000 -0.00217 -0.00215 3.12858 D22 -0.00208 0.00000 0.00000 -0.01168 -0.01164 -0.01371 D23 -3.13699 -0.00000 0.00000 -0.00434 -0.00433 -3.14132 D24 0.00781 -0.00000 0.00000 0.01337 0.01343 0.02124 D25 -3.13491 0.00000 0.00000 0.00307 0.00311 -3.13180 D26 -0.00636 0.00000 0.00000 -0.00385 -0.00384 -0.01020 D27 -3.13030 0.00000 0.00000 -0.00232 -0.00230 -3.13260 D28 0.01277 0.00000 0.00000 0.00376 0.00378 0.01656 D29 -3.13989 0.00000 0.00000 0.00757 0.00762 -3.13227 D30 0.88829 -0.00000 0.00000 -0.00628 -0.00629 0.88200 D31 3.01117 -0.00000 0.00000 -0.00080 -0.00080 3.01038 D32 -1.15368 -0.00000 0.00000 0.00175 0.00175 -1.15193 D33 3.01985 -0.00000 0.00000 -0.00224 -0.00225 3.01759 D34 -1.14046 -0.00000 0.00000 0.00324 0.00324 -1.13721 D35 0.97788 -0.00000 0.00000 0.00579 0.00579 0.98367 D36 -1.16693 0.00000 0.00000 -0.00753 -0.00753 -1.17446 D37 0.95596 0.00000 0.00000 -0.00205 -0.00204 0.95392 D38 3.07429 0.00000 0.00000 0.00050 0.00051 3.07480 D39 -1.01743 0.00000 0.00000 -0.00523 -0.00522 -1.02265 D40 1.10609 -0.00000 0.00000 0.00356 0.00356 1.10964 D41 -3.10976 0.00000 0.00000 -0.00080 -0.00080 -3.11057 D42 -3.13592 0.00000 0.00000 0.00233 0.00234 -3.13359 D43 -1.01240 -0.00000 0.00000 0.01112 0.01111 -1.00129 D44 1.05493 0.00000 0.00000 0.00676 0.00675 1.06169 D45 1.04181 -0.00000 0.00000 -0.00276 -0.00274 1.03906 D46 -3.11785 -0.00000 0.00000 0.00603 0.00603 -3.11182 D47 -1.05052 0.00000 0.00000 0.00167 0.00167 -1.04885 D48 -0.03146 0.00000 0.00000 0.00960 0.00960 -0.02186 D49 -3.13955 0.00000 0.00000 0.00851 0.00851 -3.13104 D50 2.04318 -0.00000 0.00000 -0.00365 -0.00365 2.03953 D51 -1.06490 -0.00000 0.00000 -0.00474 -0.00474 -1.06964 D52 -2.12678 0.00000 0.00000 -0.00092 -0.00092 -2.12770 D53 1.04832 0.00000 0.00000 -0.00201 -0.00201 1.04631 D54 0.99091 0.00000 0.00000 0.00850 0.00850 0.99941 D55 3.08910 0.00000 0.00000 0.00711 0.00710 3.09620 D56 -1.09656 0.00000 0.00000 0.00611 0.00609 -1.09046 D57 -1.14297 -0.00000 0.00000 -0.00511 -0.00510 -1.14807 D58 0.95522 -0.00000 0.00000 -0.00650 -0.00649 0.94873 D59 3.05275 -0.00000 0.00000 -0.00750 -0.00751 3.04524 D60 3.06954 0.00000 0.00000 0.00178 0.00179 3.07133 D61 -1.11545 0.00000 0.00000 0.00039 0.00039 -1.11506 D62 0.98208 0.00000 0.00000 -0.00061 -0.00062 0.98146 D63 2.39219 0.00000 0.00000 0.00576 0.00573 2.39792 D64 -0.76857 0.00000 0.00000 0.00406 0.00403 -0.76454 D65 -1.75109 0.00000 0.00000 0.00844 0.00847 -1.74262 D66 1.37134 0.00000 0.00000 0.00675 0.00677 1.37811 D67 0.32928 0.00000 0.00000 0.00693 0.00694 0.33623 D68 -2.83147 0.00000 0.00000 0.00524 0.00525 -2.82623 D69 -0.01316 -0.00000 0.00000 -0.00175 -0.00174 -0.01490 D70 3.14046 -0.00000 0.00000 -0.00604 -0.00600 3.13446 D71 3.10428 -0.00000 0.00000 0.00107 0.00107 3.10535 D72 -0.02529 -0.00000 0.00000 -0.00321 -0.00319 -0.02848 D73 2.85368 0.00000 0.00000 0.00465 0.00463 2.85831 D74 -0.28888 0.00000 0.00000 0.00589 0.00589 -0.28299 D75 -0.30051 0.00000 0.00000 0.00900 0.00901 -0.29151 D76 2.84012 0.00000 0.00000 0.01025 0.01026 2.85038 D77 3.12811 0.00000 0.00000 0.00429 0.00429 3.13240 D78 -0.03433 0.00000 0.00000 0.00495 0.00494 -0.02938 D79 -0.01253 0.00000 0.00000 0.00304 0.00305 -0.00948 D80 3.10822 -0.00000 0.00000 0.00370 0.00370 3.11193 D81 -3.13129 -0.00000 0.00000 -0.00587 -0.00587 -3.13716 D82 0.00515 -0.00000 0.00000 -0.00305 -0.00305 0.00210 D83 0.00936 -0.00000 0.00000 -0.00465 -0.00464 0.00472 D84 -3.13739 0.00000 0.00000 -0.00184 -0.00182 -3.13921 D85 0.00666 0.00000 0.00000 0.00038 0.00037 0.00703 D86 3.13845 -0.00000 0.00000 -0.00057 -0.00058 3.13787 D87 -3.11430 0.00000 0.00000 -0.00030 -0.00030 -3.11460 D88 0.01749 0.00000 0.00000 -0.00125 -0.00125 0.01624 D89 3.14112 -0.00000 0.00000 -0.00312 -0.00311 3.13800 D90 0.00251 -0.00000 0.00000 -0.00216 -0.00216 0.00034 D91 0.00926 -0.00000 0.00000 -0.00218 -0.00217 0.00709 D92 -3.12936 0.00000 0.00000 -0.00121 -0.00122 -3.13058 D93 3.13895 0.00000 0.00000 0.00162 0.00162 3.14057 D94 -0.00106 0.00000 0.00000 0.00123 0.00124 0.00018 D95 -0.00562 -0.00000 0.00000 0.00059 0.00060 -0.00503 D96 3.13755 -0.00000 0.00000 0.00021 0.00022 3.13777 D97 -0.00038 0.00000 0.00000 0.00280 0.00281 0.00243 D98 -3.13678 -0.00000 0.00000 -0.00004 -0.00003 -3.13681 D99 3.13962 0.00000 0.00000 0.00318 0.00319 -3.14037 D100 0.00323 -0.00000 0.00000 0.00034 0.00035 0.00358 D101 -3.11103 -0.00000 0.00000 -0.00061 -0.00062 -3.11165 D102 0.01924 0.00000 0.00000 0.00022 0.00021 0.01946 D103 -0.00133 -0.00000 0.00000 0.00021 0.00021 -0.00112 D104 3.12895 0.00000 0.00000 0.00104 0.00104 3.12999 D105 -0.02424 0.00000 0.00000 0.00079 0.00079 -0.02346 D106 3.10847 -0.00000 0.00000 -0.00171 -0.00171 3.10676 D107 -3.13342 0.00000 0.00000 -0.00033 -0.00034 -3.13375 D108 -0.00070 -0.00000 0.00000 -0.00284 -0.00284 -0.00354 D109 -3.14079 0.00000 0.00000 0.00005 0.00006 -3.14073 D110 0.00246 0.00000 0.00000 0.00269 0.00269 0.00515 D111 0.01220 0.00000 0.00000 -0.00078 -0.00078 0.01141 D112 -3.12774 -0.00000 0.00000 0.00185 0.00185 -3.12589 D113 -3.14142 -0.00000 0.00000 -0.00033 -0.00033 3.14143 D114 -0.00177 -0.00000 0.00000 0.00048 0.00048 -0.00129 D115 -0.00148 -0.00000 0.00000 -0.00297 -0.00296 -0.00444 D116 3.13816 -0.00000 0.00000 -0.00215 -0.00215 3.13602 D117 -0.00055 -0.00000 0.00000 0.00037 0.00038 -0.00017 D118 3.14123 -0.00000 0.00000 0.00109 0.00109 -3.14087 D119 -3.14016 -0.00000 0.00000 -0.00046 -0.00045 -3.14061 D120 0.00162 -0.00000 0.00000 0.00026 0.00026 0.00188 D121 3.13450 -0.00000 0.00000 0.00005 0.00005 3.13454 D122 0.00165 0.00000 0.00000 0.00257 0.00257 0.00422 D123 -0.00727 -0.00000 0.00000 -0.00064 -0.00065 -0.00792 D124 -3.14012 0.00000 0.00000 0.00187 0.00188 -3.13824 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.341829 0.000006 NO RMS Displacement 0.076660 0.000004 NO Predicted change in Energy=-1.901340D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962288 7.837663 6.616755 2 9 0 -2.039694 10.794680 2.909608 3 9 0 2.258924 9.596487 -0.163877 4 8 0 1.105022 8.421887 4.350598 5 7 0 1.184898 11.118396 5.073414 6 7 0 2.194102 10.809458 5.913726 7 7 0 2.833862 12.443614 4.503174 8 7 0 -0.475556 7.345033 6.476282 9 7 0 3.701059 4.388409 12.198650 10 6 0 3.157928 11.625150 5.535898 11 6 0 1.594554 12.084062 4.230172 12 6 0 -0.065115 10.378937 5.099817 13 6 0 -0.046749 9.174892 4.127531 14 6 0 -1.335593 8.301298 4.330870 15 6 0 -1.328852 7.089663 3.377468 16 6 0 -1.451621 7.822856 5.762526 17 6 0 -2.202227 7.160447 8.004647 18 6 0 -0.868754 6.969573 7.762421 19 6 0 2.917979 4.825085 11.465503 20 6 0 0.126840 6.414667 8.713598 21 6 0 -0.155509 6.350501 10.083314 22 6 0 0.759098 5.825895 10.978631 23 6 0 1.985735 5.358935 10.524607 24 6 0 2.289241 5.421707 9.168431 25 6 0 1.369069 5.942959 8.270256 26 6 0 0.031735 9.682334 2.692218 27 6 0 1.126988 9.388990 1.889346 28 6 0 1.191219 9.892814 0.597003 29 6 0 0.195227 10.694693 0.065847 30 6 0 -0.903088 10.991689 0.866458 31 6 0 -0.959547 10.481113 2.148354 32 1 0 4.122155 11.640286 6.027460 33 1 0 0.961219 12.488527 3.457894 34 1 0 0.987058 8.056384 5.237253 35 1 0 -2.202284 8.927945 4.113841 36 1 0 -2.767063 6.927712 8.896503 37 1 0 -1.097655 6.733162 10.461359 38 1 0 0.528795 5.785586 12.036146 39 1 0 3.246639 5.060737 8.817256 40 1 0 1.604852 5.986657 7.217862 41 1 0 1.930918 8.775972 2.279462 42 1 0 0.287307 11.071472 -0.946414 43 1 0 -1.716465 11.611914 0.512507 44 1 0 -0.889713 11.047403 4.858711 45 1 0 -0.189988 10.014617 6.121929 46 1 0 -0.429908 6.496611 3.538523 47 1 0 -2.200222 6.463365 3.553819 48 1 0 -1.343889 7.410773 2.332605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.830950 0.000000 3 F 8.736790 5.418496 0.000000 4 O 4.692526 4.194740 4.805378 0.000000 5 N 5.508563 3.896774 5.558683 2.792849 0.000000 6 N 5.992844 5.191336 6.197802 3.054498 1.349096 7 N 7.699180 5.386092 5.497094 4.380235 2.190995 8 N 2.538947 5.202669 7.525831 2.859436 4.354701 9 N 9.351743 12.660287 13.492068 9.197841 10.118932 10 C 7.278074 5.882377 6.116463 3.985004 2.088908 11 C 6.670270 4.076047 5.092846 3.696711 1.345877 12 C 4.141593 2.978057 5.806880 2.400124 1.452594 13 C 4.060147 2.842338 4.889791 1.394041 2.487741 14 C 2.843654 2.955115 5.899222 2.443671 3.852309 15 C 3.704133 3.801492 5.630047 2.940331 5.042406 16 C 1.735524 4.161336 7.213610 2.981409 4.276294 17 C 1.721208 6.260470 9.620860 5.087357 5.977466 18 C 2.539491 6.289065 8.916795 4.200659 5.353594 19 C 8.195335 11.550668 12.587419 8.175921 9.136090 20 C 3.995545 7.587139 9.668470 4.901177 6.041149 21 C 4.701774 8.646556 11.016843 6.224436 7.044757 22 C 6.076338 9.880850 11.858428 7.126687 7.941251 23 C 6.774831 10.185265 11.501094 6.948074 7.970461 24 C 6.318738 9.315653 10.223584 5.797842 7.102183 25 C 5.008455 7.993461 9.234430 4.645269 6.085956 26 C 5.269628 2.361227 3.622847 2.343266 3.010341 27 C 6.440279 3.611755 2.353733 2.644528 3.623877 28 C 7.596887 4.074347 1.344151 4.032435 4.641158 29 C 7.813253 3.618266 2.348973 4.934821 5.121982 30 C 6.874163 2.346306 3.606453 4.772381 4.698321 31 C 5.564658 1.358142 4.060484 3.654139 3.682492 32 H 8.062044 6.957330 6.780958 4.719434 3.132100 33 H 6.855863 3.489300 4.813020 4.165953 2.130070 34 H 4.189057 4.698662 5.758626 0.966264 3.072767 35 H 2.833885 2.227401 6.216767 3.354164 4.146306 36 H 2.462392 7.164177 10.699224 6.155555 6.913453 37 H 4.413361 8.626257 11.504820 6.711556 7.312337 38 H 6.765240 10.722959 12.897940 8.145537 8.794826 39 H 7.148727 9.783851 10.109864 5.986225 7.413660 40 H 4.964506 7.413559 8.243103 3.794915 5.577612 41 H 6.605756 4.498670 2.598218 2.257672 3.721514 42 H 8.844146 4.512256 2.583645 5.978904 6.086559 43 H 7.284154 2.553124 4.508122 5.733062 5.428014 44 H 4.205796 2.277132 6.102906 3.336237 2.086899 45 H 3.559442 3.787996 6.758946 2.711356 2.051347 46 H 4.205577 4.632531 5.526917 2.592713 5.130729 47 H 3.442531 4.381902 6.597098 3.923685 5.952942 48 H 4.599499 3.502557 4.897963 3.330437 5.258637 6 7 8 9 10 6 N 0.000000 7 N 2.251536 0.000000 8 N 4.409738 6.390691 0.000000 9 N 9.110492 11.174019 7.676668 0.000000 10 C 1.317979 1.356989 5.692621 9.851785 0.000000 11 C 2.195091 1.318973 5.638153 11.276394 2.087979 12 C 2.439643 3.608731 3.356738 10.023169 3.482990 13 C 3.299047 4.373050 3.008138 10.104427 4.272846 14 C 4.610319 5.879866 2.501379 10.128204 5.717676 15 C 5.716702 6.874605 3.224279 10.507618 6.735032 16 C 4.715288 6.426720 1.300178 8.931362 5.979694 17 C 6.083990 8.095329 2.313301 7.753880 7.399970 18 C 5.248188 7.368661 1.396326 6.872098 6.545683 19 C 8.195057 10.321002 6.539002 1.158190 9.025446 20 C 5.605982 7.836060 2.496806 5.387611 6.814279 21 C 6.541287 8.786371 3.755290 4.816386 7.712313 22 C 7.249028 9.488435 4.909511 3.494274 8.307171 23 C 7.142258 9.336469 5.137264 2.585861 8.094857 24 C 6.295238 8.447983 4.311723 3.499023 7.241038 25 C 5.469618 7.654739 2.930324 4.825669 6.554695 26 C 4.040341 4.330836 4.476546 11.483111 4.651251 27 C 4.399101 4.367635 5.271232 11.743653 4.735237 28 C 5.487581 4.946011 6.620819 13.084188 5.591209 29 C 6.181129 5.450778 7.263873 14.116124 6.290056 30 C 5.924585 5.412816 6.704552 13.900362 6.220675 31 C 4.922533 4.877144 5.366582 12.643209 5.453244 32 H 2.102522 2.151391 6.307899 9.531560 1.082403 33 H 3.220308 2.145091 6.134373 12.227815 3.144686 34 H 3.081231 4.816361 2.044616 8.323514 4.187834 35 H 5.109587 6.154207 3.326910 10.991860 6.166768 36 H 6.969797 9.005380 3.358963 7.693428 8.274364 37 H 6.937782 9.141447 4.079489 5.616378 8.142586 38 H 8.092995 10.314472 5.861116 3.470126 9.125025 39 H 6.525804 8.560874 4.955088 3.477406 7.339394 40 H 5.030645 7.111419 2.592918 5.635311 6.085528 41 H 4.172793 4.383127 5.044998 10.989741 4.497527 42 H 7.125029 6.169743 8.340547 15.136371 7.111075 43 H 6.716370 6.109224 7.437254 14.768024 6.999595 44 H 3.267963 3.992595 4.061478 10.922091 4.144365 45 H 2.521707 4.202863 2.708098 9.149918 3.761089 46 H 5.579217 6.851977 3.058158 9.823808 6.569931 47 H 6.615721 7.874430 3.506081 10.670692 7.699509 48 H 6.073950 6.891623 4.234192 11.485862 6.948987 11 12 13 14 15 11 C 0.000000 12 C 2.533424 0.000000 13 C 3.341808 1.547708 0.000000 14 C 4.785939 2.553816 1.570233 0.000000 15 C 5.849567 3.922096 2.560188 1.541778 0.000000 16 C 5.457579 2.982471 2.544578 1.513938 2.498229 17 C 7.273527 4.833628 4.871971 3.943251 4.709414 18 C 6.686005 4.399892 4.330305 3.710386 4.410660 19 C 10.334129 8.959134 9.030851 9.004439 9.411706 20 C 7.375454 5.367652 5.355463 4.990630 5.572158 21 C 8.378288 6.408721 6.592447 6.187795 6.847734 22 C 9.241447 7.481308 7.668294 7.396490 7.983378 23 C 9.219559 7.670382 7.721082 7.619127 8.066196 24 C 8.322017 6.831599 6.704769 6.695779 7.029078 25 C 7.354336 5.637949 5.441700 5.328763 5.703778 26 C 3.252077 2.508220 1.524395 2.542052 3.007109 27 C 3.600207 3.564860 2.536329 3.634339 3.678663 28 C 4.261944 4.700002 3.809541 4.781157 4.683951 29 C 4.607609 5.050577 4.343457 5.124663 5.126976 30 C 4.329673 4.358784 3.829970 4.407655 4.659641 31 C 3.664266 3.085706 2.540975 3.107472 3.626161 32 H 3.133041 4.470431 5.202659 6.619235 7.579189 33 H 1.077553 2.863502 3.527689 4.854928 5.865035 34 H 4.195885 2.553469 1.884489 2.505238 3.123586 35 H 4.938683 2.764962 2.169678 1.091303 2.164349 36 H 8.208916 5.798819 5.932371 4.978037 5.705649 37 H 8.643368 6.565360 6.869048 6.332342 7.096623 38 H 10.086618 8.340519 8.623505 8.317212 8.951211 39 H 8.549726 7.284938 7.054516 7.185105 7.392087 40 H 6.790047 5.154321 4.737380 4.726362 4.957002 41 H 3.855110 3.808943 2.735994 3.886346 3.830843 42 H 5.434269 6.095959 5.427110 6.177167 6.096124 43 H 5.000681 5.028976 4.668557 5.068051 5.367402 44 H 2.764291 1.088549 2.179796 2.831699 4.248604 45 H 3.323543 1.092261 2.168704 2.730524 4.169464 46 H 5.983012 4.200377 2.768922 2.169095 1.088922 47 H 6.815425 4.720222 3.509839 2.174716 1.087490 48 H 5.837366 4.254729 2.831333 2.187731 1.093195 16 17 18 19 20 16 C 0.000000 17 C 2.455463 0.000000 18 C 2.251089 1.368670 0.000000 19 C 7.784856 6.606660 5.714105 0.000000 20 C 3.630889 2.546243 1.484542 4.229682 0.000000 21 C 4.745202 3.027528 2.505696 3.699145 1.399986 22 C 6.006903 4.403982 3.781787 2.428875 2.424207 23 C 6.368967 5.209096 4.286250 1.428061 2.801753 24 C 5.599978 4.954887 3.787570 2.455160 2.422565 25 C 4.216516 3.782457 2.513898 3.722683 1.400783 26 C 3.883915 6.290660 5.820387 10.435220 6.851548 27 C 4.909534 7.310744 6.658045 10.758237 7.511145 28 C 6.160516 8.593863 8.008248 12.115605 8.894353 29 C 6.588756 9.014611 8.616601 13.107930 9.649191 30 C 5.857805 8.204872 7.983289 12.843961 9.142619 31 C 4.513392 6.845965 6.622454 11.568713 7.798631 32 H 6.760913 7.998502 7.052292 8.801666 7.105278 33 H 5.735993 7.685622 7.234404 11.255179 8.075295 34 H 2.505514 4.316562 3.316876 7.277420 3.939566 35 H 2.121999 4.273455 4.350363 9.853806 5.735778 36 H 3.514752 1.081024 2.211668 6.583350 2.944715 37 H 4.836502 2.727285 2.718925 4.557892 2.157660 38 H 6.887003 5.059813 4.649698 2.637498 3.405384 39 H 6.247745 5.895698 4.657552 2.678948 3.402501 40 H 3.851189 4.060870 2.716872 4.595216 2.145912 41 H 4.947902 7.243656 6.415924 10.048241 7.087211 42 H 7.654231 10.080445 9.695661 14.141905 10.725083 43 H 6.479954 8.728326 8.650502 13.693329 9.882663 44 H 3.395634 5.169916 5.006063 9.842025 6.111937 45 H 2.554350 3.967369 3.524802 8.071214 4.447108 46 H 2.783704 4.850572 4.272890 8.765806 5.205581 47 H 2.699446 4.505086 4.443128 9.564241 5.660469 48 H 3.456266 5.742078 5.468391 10.404765 6.623619 21 22 23 24 25 21 C 0.000000 22 C 1.383225 0.000000 23 C 2.400598 1.388823 0.000000 24 C 2.770645 2.404481 1.391140 0.000000 25 C 2.403665 2.778680 2.409037 1.387494 0.000000 26 C 8.109530 9.168742 9.157305 8.074071 6.847328 27 C 8.832798 9.769651 9.567995 8.371096 7.256014 28 C 10.215270 11.158170 10.942790 9.729637 8.632021 29 C 10.924498 11.962942 11.876948 10.725964 9.553491 30 C 10.346494 11.476251 11.547860 10.494686 9.244923 31 C 8.981760 10.129096 10.250513 9.243035 7.968374 32 H 7.920239 8.344543 8.015235 7.203888 6.713356 33 H 9.100474 10.049528 10.090548 9.182256 8.134472 34 H 5.263060 6.163641 6.019111 4.908296 3.716397 35 H 6.816679 8.094309 8.448388 7.616849 6.240232 36 H 2.926073 4.240645 5.263162 5.282822 4.297617 37 H 1.084890 2.130314 3.376359 3.855210 3.392651 38 H 2.144983 1.083052 2.142301 3.384578 3.861703 39 H 3.852402 3.383027 2.143327 1.081773 2.145412 40 H 3.382613 3.858047 3.387281 2.142960 1.079368 41 H 8.434227 9.260219 8.925333 7.670553 6.650658 42 H 12.005771 13.036309 12.926797 11.757452 10.602776 43 H 11.032651 12.212542 12.371265 11.370549 10.091593 44 H 7.063739 8.211951 8.528144 7.767103 6.541871 45 H 5.396249 6.483341 6.767033 6.043392 4.860490 46 H 6.552170 7.564311 7.478971 6.343899 5.092361 47 H 6.843091 8.018216 8.205724 7.263898 5.937630 48 H 7.912642 9.038150 9.077739 7.992780 6.691062 26 27 28 29 30 26 C 0.000000 27 C 1.389328 0.000000 28 C 2.403878 1.388566 0.000000 29 C 2.819472 2.428618 1.384607 0.000000 30 C 2.433455 2.781394 2.380390 1.391215 0.000000 31 C 1.384368 2.369271 2.716354 2.390806 1.380991 32 H 5.629295 5.582414 6.413572 7.201093 7.232544 33 H 3.053674 3.477779 3.869797 3.912872 3.525863 34 H 3.167580 3.606092 4.994605 5.859275 5.593972 35 H 2.753353 4.030507 4.981464 5.025506 4.061090 36 H 7.342641 8.385808 9.661342 10.047178 9.190862 37 H 8.386459 9.245640 10.607915 11.199640 10.499288 38 H 10.136109 10.784243 12.172186 12.942127 12.406278 39 H 8.319307 8.439350 9.754295 10.846185 10.752285 40 H 6.050965 6.340134 7.698372 8.677785 8.466431 41 H 2.144471 1.083644 2.150618 3.405026 3.864916 42 H 3.903160 3.402550 2.142062 1.084027 2.170232 43 H 3.395677 3.862940 3.378916 2.166880 1.082378 44 H 2.721429 3.954054 4.881138 4.926768 3.992665 45 H 3.452896 4.476671 5.696260 6.106309 5.392880 46 H 3.328390 3.675537 4.776483 5.483991 5.250673 47 H 4.010704 4.732872 5.657362 5.984000 5.423116 48 H 2.679861 3.196101 3.949635 4.276822 3.894465 31 32 33 34 35 31 C 0.000000 32 H 6.497295 0.000000 33 H 3.071473 4.160973 0.000000 34 H 4.382907 4.826760 4.776053 0.000000 35 H 2.796402 7.142637 4.807886 3.491930 0.000000 36 H 7.837812 8.826159 8.625614 5.362596 5.214764 37 H 9.119883 8.425304 9.295790 5.778254 6.806487 38 H 11.046790 9.126558 10.895082 7.182720 8.949644 39 H 9.568005 7.199997 9.440232 5.186138 8.171179 40 H 7.244045 6.302173 7.538298 2.930572 5.725418 41 H 3.358494 5.201279 4.013986 3.187038 4.524533 42 H 3.388327 7.979006 4.675482 6.915067 6.033154 43 H 2.127823 8.031500 4.075996 6.501850 4.517667 44 H 2.769765 5.180376 2.732229 3.551303 2.601880 45 H 4.074203 4.609371 3.813475 2.450053 3.043453 46 H 4.253157 7.305716 6.151813 2.706727 3.063281 47 H 4.433611 8.537674 6.804888 3.940865 2.527406 48 H 3.099784 7.836988 5.688883 3.779829 2.492279 36 37 38 39 40 36 H 0.000000 37 H 2.296420 0.000000 38 H 4.693025 2.454220 0.000000 39 H 6.297340 4.936899 4.274732 0.000000 40 H 4.776721 4.287317 4.941071 2.472014 0.000000 41 H 8.323000 8.960400 10.300546 7.633927 5.681055 42 H 11.107787 12.283173 14.019478 11.841277 9.708072 43 H 9.661102 11.097964 13.106546 11.684142 9.361434 44 H 6.066305 7.074290 9.011906 8.283698 6.115521 45 H 4.885546 5.515656 7.306115 6.604250 4.543895 46 H 5.861407 6.958987 8.581041 6.591187 4.235308 47 H 5.392700 7.000183 8.936263 7.703209 5.303872 48 H 6.733760 8.160663 10.015332 8.285307 5.881234 41 42 43 44 45 41 H 0.000000 42 H 4.286846 0.000000 43 H 4.946524 2.536854 0.000000 44 H 4.446109 5.923296 4.460010 0.000000 45 H 4.560377 7.162836 6.028856 1.775381 0.000000 46 H 3.514857 6.446581 6.080981 4.760675 4.371260 47 H 4.902903 6.904675 5.999263 4.943034 4.821579 48 H 3.548374 5.178174 4.593600 4.451131 4.740302 46 47 48 46 H 0.000000 47 H 1.770692 0.000000 48 H 1.767849 1.766989 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368344 0.0717198 0.0639917 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3118.0523593261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3118.0115881185 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.68D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= 0.005452 -0.010621 0.015245 Rot= 1.000000 0.000474 0.000117 -0.000056 Ang= 0.06 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RCAM-B3LYP) = -1794.79585978 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.006197113 0.001433952 0.000144289 2 9 -0.001344712 0.001147891 -0.000645203 3 9 -0.002271212 0.000358081 0.002141840 4 8 -0.000696405 -0.003567350 0.000088258 5 7 -0.001348484 -0.001344784 -0.001040516 6 7 0.000731487 -0.004758370 0.005376473 7 7 -0.002563279 -0.000498066 -0.004049690 8 7 0.003852522 -0.001829167 0.005574318 9 7 -0.003701521 0.001506893 -0.001202396 10 6 -0.004157299 -0.000115044 0.000066532 11 6 0.003124000 0.002853390 0.001498987 12 6 0.003689483 0.001393705 0.002526637 13 6 -0.004455315 0.003827825 -0.004618938 14 6 0.004349639 -0.003198722 -0.000007459 15 6 0.000811746 0.004361699 0.001321367 16 6 0.000737565 -0.002261315 0.004680383 17 6 0.006047689 0.000149649 -0.004103614 18 6 0.002070269 0.001367439 -0.006932295 19 6 0.009750592 -0.004044431 0.001877947 20 6 -0.001460746 0.001128811 -0.001750159 21 6 -0.002218177 0.001172950 -0.001070159 22 6 -0.007132335 0.002897057 0.001135216 23 6 -0.000634607 -0.000092490 0.001373113 24 6 -0.000070297 0.000762322 -0.006170763 25 6 -0.002992687 0.001168307 0.002870907 26 6 0.001020897 -0.002632569 0.003758393 27 6 0.003724532 -0.000844144 -0.003398878 28 6 0.000711373 -0.000717143 0.001605588 29 6 -0.000297635 -0.000559310 0.001327566 30 6 0.000735416 0.000220147 -0.001847152 31 6 -0.003115224 0.003246545 -0.002633080 32 1 -0.001502296 -0.000289671 -0.000492307 33 1 -0.000977095 0.001176416 -0.001679453 34 1 0.005591619 -0.006393344 0.007080223 35 1 -0.000098858 -0.000162263 -0.000107384 36 1 0.000758715 0.000269459 -0.001274465 37 1 0.000360193 -0.000010209 -0.000147868 38 1 -0.000534826 0.000138724 0.000534881 39 1 0.001304530 -0.000499970 -0.000756375 40 1 0.000649391 0.000318661 -0.002719276 41 1 -0.001083189 0.000932076 -0.000772883 42 1 -0.000310776 -0.000151518 0.000777188 43 1 -0.000457171 0.000434680 -0.000352919 44 1 -0.000219420 0.001327992 0.000159042 45 1 0.001020403 0.001761926 -0.001104812 46 1 0.001256474 -0.000385468 0.000786715 47 1 -0.002435652 -0.001905341 0.000615661 48 1 -0.000022205 0.000904091 0.001556521 ------------------------------------------------------------------- Cartesian Forces: Max 0.009750592 RMS 0.002660256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014993880 RMS 0.002734680 Search for a local minimum. Step number 39 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search 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 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 30 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 -1 0 0 1 1 0 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00066 0.00126 0.00295 0.00383 0.00491 Eigenvalues --- 0.00721 0.00917 0.01104 0.01165 0.01529 Eigenvalues --- 0.01765 0.01843 0.01961 0.02107 0.02131 Eigenvalues --- 0.02159 0.02169 0.02186 0.02206 0.02222 Eigenvalues --- 0.02229 0.02237 0.02244 0.02260 0.02271 Eigenvalues --- 0.02289 0.02299 0.02312 0.02323 0.02505 Eigenvalues --- 0.02603 0.02730 0.03270 0.03829 0.04644 Eigenvalues --- 0.04884 0.05201 0.05287 0.05522 0.05589 Eigenvalues --- 0.05786 0.05989 0.06415 0.06926 0.07174 Eigenvalues --- 0.07746 0.08102 0.08710 0.09533 0.11779 Eigenvalues --- 0.14300 0.15305 0.15637 0.15798 0.15953 Eigenvalues --- 0.15990 0.15995 0.15997 0.16008 0.16013 Eigenvalues --- 0.16018 0.16117 0.16221 0.17874 0.18543 Eigenvalues --- 0.19377 0.19587 0.21582 0.21896 0.22080 Eigenvalues --- 0.22388 0.22869 0.23041 0.23475 0.23603 Eigenvalues --- 0.23735 0.24108 0.24361 0.24761 0.24844 Eigenvalues --- 0.25030 0.25349 0.25597 0.25773 0.26275 Eigenvalues --- 0.27702 0.27848 0.29357 0.30066 0.31141 Eigenvalues --- 0.32245 0.32473 0.34186 0.34587 0.34694 Eigenvalues --- 0.34742 0.34953 0.35094 0.35437 0.35487 Eigenvalues --- 0.35543 0.35586 0.35610 0.35647 0.35886 Eigenvalues --- 0.35985 0.36065 0.36219 0.36274 0.37454 Eigenvalues --- 0.38265 0.39855 0.40934 0.42666 0.43030 Eigenvalues --- 0.43344 0.44725 0.45571 0.46085 0.46266 Eigenvalues --- 0.46889 0.47463 0.47572 0.48046 0.48180 Eigenvalues --- 0.48642 0.48706 0.50061 0.50655 0.52318 Eigenvalues --- 0.53569 0.53671 0.54478 0.56912 0.58327 Eigenvalues --- 0.62864 0.65344 1.29935 RFO step: Lambda= 0.00000000D+00 EMin= 6.58344822D-04 Quartic linear search produced a step of -0.99999. Iteration 1 RMS(Cart)= 0.07589466 RMS(Int)= 0.00055968 Iteration 2 RMS(Cart)= 0.00144155 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27967 0.00102 0.00345 0.00000 0.00345 3.28312 R2 3.25261 -0.00156 -0.00025 -0.00000 -0.00025 3.25236 R3 2.56652 0.00097 0.00148 -0.00000 0.00148 2.56799 R4 2.54008 -0.00310 -0.00571 0.00000 -0.00571 2.53436 R5 2.63436 0.01057 0.01659 -0.00000 0.01659 2.65095 R6 1.82597 0.00823 0.01407 -0.00000 0.01407 1.84004 R7 2.54942 0.00013 0.00472 0.00000 0.00472 2.55414 R8 2.54334 0.00161 0.00236 -0.00000 0.00236 2.54570 R9 2.74500 -0.00727 -0.01835 -0.00000 -0.01835 2.72666 R10 2.49062 -0.00098 -0.00126 -0.00000 -0.00126 2.48936 R11 2.56434 0.00249 0.00393 0.00000 0.00393 2.56827 R12 2.49250 -0.00525 -0.00704 -0.00000 -0.00704 2.48546 R13 2.45698 -0.00440 -0.00277 0.00000 -0.00277 2.45421 R14 2.63867 -0.01499 -0.02946 0.00000 -0.02946 2.60921 R15 2.18866 -0.00383 -0.00299 -0.00000 -0.00299 2.18567 R16 2.04545 -0.00157 -0.00364 0.00000 -0.00364 2.04181 R17 2.03628 0.00222 0.00578 -0.00000 0.00578 2.04206 R18 2.92474 0.00199 0.00584 -0.00000 0.00584 2.93058 R19 2.05706 0.00095 0.00351 -0.00000 0.00351 2.06057 R20 2.06407 -0.00174 -0.00527 0.00000 -0.00527 2.05881 R21 2.96731 -0.00592 -0.01674 0.00000 -0.01674 2.95057 R22 2.88069 0.00038 -0.00240 -0.00000 -0.00240 2.87829 R23 2.91354 -0.00499 -0.01557 0.00000 -0.01556 2.89797 R24 2.86093 -0.00868 -0.01734 -0.00000 -0.01734 2.84359 R25 2.06226 0.00001 0.00159 0.00000 0.00159 2.06386 R26 2.05776 0.00136 0.00359 0.00000 0.00359 2.06136 R27 2.05506 0.00315 0.00885 -0.00000 0.00885 2.06391 R28 2.06584 -0.00122 -0.00326 -0.00000 -0.00326 2.06258 R29 2.58641 -0.00389 -0.00931 -0.00000 -0.00931 2.57710 R30 2.04284 -0.00151 -0.00358 0.00000 -0.00358 2.03926 R31 2.80538 -0.01000 -0.02252 0.00000 -0.02252 2.78286 R32 2.69864 0.00534 0.01256 0.00000 0.01256 2.71120 R33 2.64559 -0.00141 -0.00364 0.00000 -0.00364 2.64195 R34 2.64710 -0.00325 -0.00633 -0.00000 -0.00633 2.64076 R35 2.61392 -0.00003 0.00049 -0.00000 0.00049 2.61441 R36 2.05015 -0.00037 -0.00111 0.00000 -0.00111 2.04903 R37 2.62449 0.00885 0.01637 -0.00000 0.01637 2.64086 R38 2.04667 0.00063 0.00154 0.00000 0.00154 2.04821 R39 2.62887 0.00464 0.01042 0.00000 0.01042 2.63929 R40 2.62198 -0.00297 -0.00582 -0.00000 -0.00582 2.61616 R41 2.04426 0.00157 0.00398 0.00000 0.00398 2.04824 R42 2.03971 0.00281 0.00673 -0.00000 0.00673 2.04644 R43 2.62545 0.00141 0.00413 -0.00000 0.00413 2.62958 R44 2.61608 0.00778 0.01446 -0.00000 0.01446 2.63054 R45 2.62401 -0.00395 -0.00824 0.00000 -0.00824 2.61577 R46 2.04779 -0.00161 -0.00462 0.00000 -0.00462 2.04317 R47 2.61653 -0.00052 -0.00168 0.00000 -0.00168 2.61484 R48 2.62902 -0.00180 -0.00386 -0.00000 -0.00386 2.62515 R49 2.04851 -0.00080 -0.00197 0.00000 -0.00197 2.04654 R50 2.60969 0.00032 0.00141 -0.00000 0.00141 2.61111 R51 2.04540 0.00071 0.00175 0.00000 0.00175 2.04715 A1 1.57995 -0.00948 -0.02012 -0.00000 -0.02012 1.55983 A2 1.82377 0.01348 0.04752 -0.00000 0.04752 1.87129 A3 1.90378 0.00408 0.00761 0.00000 0.00761 1.91139 A4 2.11278 -0.00317 -0.01030 0.00000 -0.01030 2.10248 A5 2.26343 -0.00091 0.00272 -0.00000 0.00272 2.26615 A6 1.79955 -0.00570 -0.01219 -0.00000 -0.01219 1.78736 A7 1.79004 -0.00092 -0.00237 0.00000 -0.00237 1.78767 A8 1.97476 -0.00540 -0.01216 -0.00000 -0.01216 1.96260 A9 2.00073 0.00386 0.00922 -0.00000 0.00922 2.00995 A10 2.12930 -0.00230 -0.00564 0.00000 -0.00564 2.12365 A11 2.15307 -0.00156 -0.00350 -0.00000 -0.00351 2.14956 A12 1.93040 -0.00131 -0.00205 0.00000 -0.00205 1.92835 A13 2.14059 0.00115 0.00244 -0.00000 0.00244 2.14303 A14 2.21214 0.00017 -0.00034 0.00000 -0.00034 2.21180 A15 1.95454 -0.00060 -0.00163 0.00000 -0.00163 1.95291 A16 1.91266 -0.00043 -0.00172 -0.00000 -0.00173 1.91093 A17 1.86000 -0.00075 -0.00601 0.00000 -0.00601 1.85399 A18 1.92578 0.00069 -0.00099 -0.00000 -0.00099 1.92479 A19 1.90682 0.00129 0.01123 -0.00000 0.01123 1.91805 A20 1.90233 -0.00023 -0.00097 0.00000 -0.00097 1.90136 A21 1.90657 0.00169 0.01150 0.00000 0.01150 1.91807 A22 1.93576 -0.00260 -0.01034 0.00000 -0.01033 1.92542 A23 1.86287 0.00103 0.00315 -0.00000 0.00315 1.86601 A24 1.91954 0.00029 -0.00014 -0.00000 -0.00014 1.91940 A25 1.91043 -0.00106 -0.00406 -0.00000 -0.00406 1.90637 A26 1.92771 0.00068 0.00011 0.00000 0.00011 1.92782 A27 1.93216 0.00201 0.00622 0.00000 0.00622 1.93838 A28 1.94033 -0.00437 -0.01205 0.00000 -0.01205 1.92829 A29 1.88246 0.00113 0.00277 -0.00000 0.00277 1.88523 A30 1.91426 0.00070 -0.00376 -0.00000 -0.00376 1.91050 A31 1.90896 -0.00098 -0.00081 0.00000 -0.00081 1.90815 A32 1.88459 0.00153 0.00789 0.00000 0.00790 1.89248 A33 1.91787 -0.00071 -0.00389 -0.00000 -0.00389 1.91398 A34 1.92710 0.00051 0.00435 0.00000 0.00435 1.93145 A35 1.93922 -0.00179 -0.00922 -0.00000 -0.00922 1.93000 A36 1.90058 0.00023 0.00092 0.00000 0.00092 1.90149 A37 1.88883 0.00110 0.00475 0.00000 0.00475 1.89358 A38 1.88929 0.00072 0.00334 0.00000 0.00334 1.89263 A39 1.96750 0.00800 0.01626 0.00000 0.01626 1.98376 A40 2.12877 0.00189 0.00903 -0.00000 0.00903 2.13780 A41 2.18675 -0.00989 -0.02527 0.00000 -0.02527 2.16148 A42 1.92026 0.00329 0.00836 0.00000 0.00836 1.92862 A43 2.11674 -0.00166 -0.00160 0.00000 -0.00160 2.11514 A44 2.24599 -0.00163 -0.00681 -0.00000 -0.00681 2.23918 A45 1.98217 0.00358 0.00771 -0.00000 0.00771 1.98987 A46 2.09650 -0.00575 -0.01348 -0.00000 -0.01348 2.08302 A47 2.20449 0.00216 0.00573 0.00000 0.00574 2.21023 A48 2.10452 0.00213 0.01085 0.00000 0.01085 2.11537 A49 2.11509 -0.00672 -0.02316 0.00000 -0.02316 2.09193 A50 2.06357 0.00459 0.01231 -0.00000 0.01231 2.07588 A51 2.11449 -0.00201 -0.00645 0.00000 -0.00645 2.10804 A52 2.09429 0.00097 0.00193 -0.00000 0.00193 2.09622 A53 2.07423 0.00104 0.00451 -0.00000 0.00451 2.07874 A54 2.09430 -0.00127 -0.00288 -0.00000 -0.00288 2.09142 A55 2.10078 0.00019 0.00135 0.00000 0.00135 2.10213 A56 2.08806 0.00108 0.00154 -0.00000 0.00154 2.08959 A57 2.07930 0.00375 0.01472 -0.00000 0.01472 2.09402 A58 2.11385 -0.00309 -0.01634 -0.00000 -0.01634 2.09750 A59 2.09003 -0.00066 0.00163 0.00000 0.00163 2.09166 A60 2.09824 -0.00133 -0.00534 -0.00000 -0.00534 2.09290 A61 2.08806 0.00093 0.00168 -0.00000 0.00168 2.08973 A62 2.09688 0.00040 0.00367 0.00000 0.00367 2.10055 A63 2.10569 0.00069 0.00071 0.00000 0.00071 2.10640 A64 2.08136 -0.00039 -0.00037 0.00000 -0.00037 2.08099 A65 2.09612 -0.00029 -0.00035 -0.00000 -0.00035 2.09578 A66 2.11112 -0.00262 -0.00604 -0.00000 -0.00604 2.10508 A67 2.12364 0.00389 0.00870 0.00000 0.00870 2.13234 A68 2.04799 -0.00127 -0.00269 0.00000 -0.00269 2.04530 A69 2.09174 -0.00019 -0.00056 -0.00000 -0.00056 2.09118 A70 2.09007 0.00033 -0.00006 0.00000 -0.00006 2.09001 A71 2.10133 -0.00013 0.00061 0.00000 0.00061 2.10194 A72 2.07555 -0.00154 -0.00382 -0.00000 -0.00382 2.07174 A73 2.07363 -0.00017 0.00047 0.00000 0.00047 2.07411 A74 2.13399 0.00171 0.00335 -0.00000 0.00335 2.13734 A75 2.06095 0.00141 0.00346 0.00000 0.00346 2.06441 A76 2.09256 -0.00042 0.00001 -0.00000 0.00001 2.09257 A77 2.12968 -0.00099 -0.00347 0.00000 -0.00347 2.12621 A78 2.08006 -0.00070 -0.00201 0.00000 -0.00201 2.07805 A79 2.12634 0.00020 0.00085 0.00000 0.00085 2.12719 A80 2.07679 0.00050 0.00116 -0.00000 0.00116 2.07795 A81 2.07430 0.00254 0.00549 0.00000 0.00549 2.07980 A82 2.05720 -0.00159 -0.00393 -0.00000 -0.00393 2.05327 A83 2.15163 -0.00095 -0.00154 -0.00000 -0.00154 2.15009 A84 3.17642 -0.00358 -0.03691 -0.00000 -0.03691 3.13950 A85 3.13768 0.00041 0.00685 0.00000 0.00686 3.14453 D1 0.00145 -0.00021 -0.00232 0.00001 -0.00232 -0.00087 D2 3.12458 -0.00005 -0.00125 -0.00000 -0.00125 3.12333 D3 0.00771 0.00013 0.00015 -0.00001 0.00014 0.00785 D4 -3.11439 0.00010 0.00282 -0.00000 0.00282 -3.11158 D5 1.15873 -0.00022 -0.00045 -0.00001 -0.00046 1.15827 D6 -0.95985 -0.00003 -0.00116 -0.00001 -0.00117 -0.96101 D7 -3.06053 -0.00001 0.00266 -0.00001 0.00266 -3.05787 D8 0.01267 -0.00015 -0.00370 -0.00000 -0.00370 0.00897 D9 3.07641 -0.00006 -0.00306 0.00000 -0.00306 3.07335 D10 -0.02245 0.00068 0.01134 0.00001 0.01134 -0.01111 D11 3.13003 -0.00004 0.00151 0.00001 0.00152 3.13155 D12 -3.07736 0.00069 0.01136 -0.00000 0.01136 -3.06601 D13 0.07512 -0.00004 0.00153 -0.00000 0.00153 0.07665 D14 -1.58482 -0.00040 -0.00570 0.00001 -0.00569 -1.59051 D15 2.55531 -0.00057 -0.00211 0.00002 -0.00210 2.55321 D16 0.49938 0.00035 0.00327 0.00001 0.00328 0.50266 D17 1.46112 -0.00009 -0.00488 0.00002 -0.00486 1.45626 D18 -0.68193 -0.00025 -0.00130 0.00002 -0.00127 -0.68321 D19 -2.73786 0.00067 0.00408 0.00002 0.00410 -2.73376 D20 0.00076 -0.00046 -0.00505 0.00000 -0.00505 -0.00429 D21 3.12858 0.00022 0.00215 0.00000 0.00215 3.13073 D22 -0.01371 0.00086 0.01164 0.00000 0.01164 -0.00207 D23 -3.14132 0.00018 0.00433 0.00000 0.00433 -3.13699 D24 0.02124 -0.00098 -0.01343 -0.00000 -0.01344 0.00780 D25 -3.13180 -0.00020 -0.00311 -0.00001 -0.00311 -3.13491 D26 -0.01020 0.00022 0.00384 -0.00001 0.00383 -0.00636 D27 -3.13260 -0.00010 0.00230 0.00000 0.00231 -3.13030 D28 0.01656 -0.00012 -0.00378 0.00000 -0.00378 0.01278 D29 -3.13227 -0.00025 -0.00761 -0.00000 -0.00762 -3.13989 D30 0.88200 0.00127 0.00628 0.00002 0.00630 0.88830 D31 3.01038 -0.00068 0.00078 0.00003 0.00081 3.01119 D32 -1.15193 -0.00033 -0.00177 0.00003 -0.00174 -1.15367 D33 3.01759 0.00079 0.00224 0.00002 0.00226 3.01985 D34 -1.13721 -0.00116 -0.00325 0.00002 -0.00323 -1.14045 D35 0.98367 -0.00081 -0.00581 0.00002 -0.00579 0.97788 D36 -1.17446 0.00173 0.00752 0.00002 0.00754 -1.16692 D37 0.95392 -0.00022 0.00203 0.00002 0.00205 0.95597 D38 3.07480 0.00013 -0.00052 0.00002 -0.00050 3.07430 D39 -1.02265 0.00045 0.00522 0.00000 0.00522 -1.01743 D40 1.10964 -0.00027 -0.00356 -0.00000 -0.00356 1.10609 D41 -3.11057 -0.00023 0.00080 0.00000 0.00081 -3.10976 D42 -3.13359 -0.00016 -0.00234 0.00000 -0.00234 -3.13592 D43 -1.00129 -0.00089 -0.01111 -0.00000 -0.01112 -1.01241 D44 1.06169 -0.00084 -0.00675 -0.00000 -0.00675 1.05493 D45 1.03906 0.00052 0.00275 0.00000 0.00275 1.04181 D46 -3.11182 -0.00020 -0.00603 -0.00000 -0.00603 -3.11786 D47 -1.04885 -0.00015 -0.00167 0.00000 -0.00167 -1.05052 D48 -0.02186 -0.00130 -0.00960 -0.00000 -0.00960 -0.03146 D49 -3.13104 -0.00122 -0.00851 -0.00000 -0.00851 -3.13955 D50 2.03953 0.00072 0.00366 -0.00000 0.00366 2.04319 D51 -1.06964 0.00081 0.00474 -0.00000 0.00474 -1.06490 D52 -2.12770 0.00083 0.00092 -0.00000 0.00092 -2.12678 D53 1.04631 0.00092 0.00201 -0.00001 0.00200 1.04831 D54 0.99941 -0.00203 -0.00851 0.00002 -0.00849 0.99092 D55 3.09620 -0.00187 -0.00711 0.00002 -0.00709 3.08911 D56 -1.09046 -0.00181 -0.00609 0.00002 -0.00608 -1.09654 D57 -1.14807 0.00165 0.00510 0.00002 0.00511 -1.14295 D58 0.94873 0.00181 0.00649 0.00002 0.00651 0.95524 D59 3.04524 0.00188 0.00751 0.00002 0.00752 3.05277 D60 3.07133 -0.00004 -0.00179 0.00002 -0.00178 3.06956 D61 -1.11506 0.00012 -0.00039 0.00002 -0.00038 -1.11544 D62 0.98146 0.00019 0.00062 0.00002 0.00064 0.98209 D63 2.39792 0.00003 -0.00572 0.00003 -0.00569 2.39222 D64 -0.76454 0.00042 -0.00403 0.00002 -0.00401 -0.76855 D65 -1.74262 0.00011 -0.00847 0.00003 -0.00844 -1.75106 D66 1.37811 0.00050 -0.00677 0.00002 -0.00675 1.37135 D67 0.33623 0.00023 -0.00694 0.00003 -0.00691 0.32932 D68 -2.82623 0.00062 -0.00525 0.00002 -0.00522 -2.83145 D69 -0.01490 -0.00013 0.00174 0.00000 0.00174 -0.01315 D70 3.13446 0.00005 0.00600 0.00001 0.00601 3.14047 D71 3.10535 -0.00008 -0.00107 -0.00000 -0.00108 3.10428 D72 -0.02848 0.00009 0.00319 0.00000 0.00319 -0.02529 D73 2.85831 0.00016 -0.00462 0.00001 -0.00461 2.85370 D74 -0.28299 0.00022 -0.00588 0.00001 -0.00587 -0.28886 D75 -0.29151 0.00002 -0.00900 0.00000 -0.00899 -0.30050 D76 2.85038 0.00008 -0.01025 0.00000 -0.01025 2.84013 D77 3.13240 -0.00008 -0.00429 -0.00000 -0.00429 3.12811 D78 -0.02938 -0.00007 -0.00494 -0.00000 -0.00495 -0.03433 D79 -0.00948 -0.00014 -0.00305 -0.00000 -0.00305 -0.01253 D80 3.11193 -0.00013 -0.00370 -0.00000 -0.00371 3.10822 D81 -3.13716 0.00011 0.00587 0.00001 0.00587 -3.13129 D82 0.00210 0.00009 0.00304 0.00000 0.00305 0.00514 D83 0.00472 0.00017 0.00464 0.00000 0.00464 0.00936 D84 -3.13921 0.00015 0.00182 -0.00000 0.00182 -3.13739 D85 0.00703 0.00001 -0.00037 -0.00000 -0.00037 0.00666 D86 3.13787 0.00003 0.00058 0.00000 0.00058 3.13845 D87 -3.11460 0.00000 0.00030 -0.00000 0.00030 -3.11430 D88 0.01624 0.00003 0.00125 0.00000 0.00126 0.01750 D89 3.13800 0.00003 0.00311 0.00000 0.00312 3.14112 D90 0.00034 0.00004 0.00216 0.00000 0.00217 0.00251 D91 0.00709 0.00001 0.00217 0.00000 0.00217 0.00926 D92 -3.13058 0.00002 0.00122 -0.00000 0.00122 -3.12936 D93 3.14057 -0.00001 -0.00162 -0.00000 -0.00162 3.13895 D94 0.00018 -0.00002 -0.00124 -0.00000 -0.00125 -0.00106 D95 -0.00503 -0.00001 -0.00060 -0.00000 -0.00060 -0.00562 D96 3.13777 -0.00002 -0.00022 -0.00000 -0.00022 3.13755 D97 0.00243 -0.00009 -0.00281 -0.00000 -0.00281 -0.00039 D98 -3.13681 -0.00007 0.00003 0.00000 0.00004 -3.13677 D99 -3.14037 -0.00007 -0.00319 -0.00000 -0.00319 3.13962 D100 0.00358 -0.00005 -0.00035 0.00000 -0.00035 0.00323 D101 -3.11165 -0.00004 0.00062 -0.00000 0.00061 -3.11104 D102 0.01946 -0.00004 -0.00021 -0.00000 -0.00022 0.01924 D103 -0.00112 -0.00002 -0.00021 -0.00000 -0.00021 -0.00133 D104 3.12999 -0.00002 -0.00104 -0.00000 -0.00104 3.12895 D105 -0.02346 -0.00001 -0.00079 0.00000 -0.00078 -0.02424 D106 3.10676 -0.00001 0.00171 0.00000 0.00172 3.10848 D107 -3.13375 0.00010 0.00033 -0.00000 0.00033 -3.13342 D108 -0.00354 0.00010 0.00284 0.00000 0.00284 -0.00070 D109 -3.14073 0.00002 -0.00005 0.00000 -0.00005 -3.14079 D110 0.00515 -0.00007 -0.00269 0.00000 -0.00269 0.00246 D111 0.01141 0.00002 0.00079 0.00000 0.00079 0.01220 D112 -3.12589 -0.00007 -0.00185 0.00000 -0.00185 -3.12774 D113 3.14143 -0.00001 0.00033 0.00000 0.00033 -3.14142 D114 -0.00129 -0.00005 -0.00048 -0.00000 -0.00048 -0.00177 D115 -0.00444 0.00009 0.00296 0.00000 0.00296 -0.00148 D116 3.13602 0.00005 0.00215 -0.00000 0.00215 3.13816 D117 -0.00017 -0.00002 -0.00038 -0.00000 -0.00038 -0.00055 D118 -3.14087 -0.00006 -0.00109 -0.00000 -0.00109 3.14123 D119 -3.14061 0.00002 0.00045 0.00000 0.00045 -3.14016 D120 0.00188 -0.00002 -0.00026 0.00000 -0.00026 0.00162 D121 3.13454 -0.00006 -0.00004 0.00000 -0.00004 3.13450 D122 0.00422 -0.00008 -0.00257 -0.00000 -0.00257 0.00165 D123 -0.00792 -0.00002 0.00065 0.00000 0.00065 -0.00727 D124 -3.13824 -0.00004 -0.00188 -0.00000 -0.00188 -3.14012 Item Value Threshold Converged? Maximum Force 0.014994 0.000002 NO RMS Force 0.002735 0.000001 NO Maximum Displacement 0.341818 0.000006 NO RMS Displacement 0.076653 0.000004 NO Predicted change in Energy=-2.023314D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003749 7.876417 6.631060 2 9 0 -2.037011 10.799016 2.860023 3 9 0 2.342032 9.517063 -0.057525 4 8 0 1.068423 8.394008 4.422428 5 7 0 1.132565 11.116129 5.112562 6 7 0 2.111716 10.809751 5.992450 7 7 0 2.806416 12.409996 4.556699 8 7 0 -0.505587 7.375492 6.475049 9 7 0 3.789915 4.382540 12.017768 10 6 0 3.088151 11.611684 5.619897 11 6 0 1.571709 12.064873 4.262981 12 6 0 -0.112491 10.386958 5.120480 13 6 0 -0.073888 9.166384 4.164611 14 6 0 -1.363318 8.305019 4.347139 15 6 0 -1.347266 7.085132 3.417963 16 6 0 -1.492535 7.846442 5.774487 17 6 0 -2.215684 7.206363 8.006590 18 6 0 -0.890194 7.013060 7.750646 19 6 0 3.003266 4.831762 11.298656 20 6 0 0.112408 6.461190 8.677389 21 6 0 -0.129333 6.399375 10.053001 22 6 0 0.812302 5.864600 10.914028 23 6 0 2.024261 5.386450 10.408569 24 6 0 2.280190 5.453524 9.037204 25 6 0 1.330355 5.986967 8.182887 26 6 0 0.038761 9.658134 2.727463 27 6 0 1.154983 9.346369 1.957296 28 6 0 1.257102 9.832149 0.665158 29 6 0 0.283160 10.631424 0.093087 30 6 0 -0.835658 10.950815 0.852053 31 6 0 -0.934584 10.461800 2.140570 32 1 0 4.037397 11.627555 6.135758 33 1 0 0.962363 12.462241 3.463911 34 1 0 0.964551 8.014182 5.312963 35 1 0 -2.224912 8.931499 4.106389 36 1 0 -2.763558 6.975261 8.907118 37 1 0 -1.054930 6.790275 10.460646 38 1 0 0.620363 5.822047 11.979916 39 1 0 3.222317 5.085598 8.647562 40 1 0 1.524177 6.036176 7.118578 41 1 0 1.941953 8.734648 2.376187 42 1 0 0.407190 10.991369 -0.920771 43 1 0 -1.632912 11.572227 0.462463 44 1 0 -0.927996 11.056610 4.845695 45 1 0 -0.261607 10.050321 6.145854 46 1 0 -0.449667 6.493847 3.603954 47 1 0 -2.225895 6.459200 3.588455 48 1 0 -1.344610 7.399066 2.372617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867945 0.000000 3 F 8.718158 5.415858 0.000000 4 O 4.661388 4.227162 4.790962 0.000000 5 N 5.469065 3.901372 5.545235 2.808976 0.000000 6 N 5.931295 5.198476 6.190823 3.064187 1.351594 7 N 7.656000 5.378918 5.465874 4.377991 2.187430 8 N 2.552661 5.209049 7.441088 2.779952 4.304914 9 N 9.347602 12.609065 13.201227 9.010415 10.004230 10 C 7.217057 5.877467 6.097315 3.983299 2.080211 11 C 6.639713 4.073518 5.074595 3.708635 1.347127 12 C 4.116314 2.997205 5.795959 2.419439 1.442886 13 C 4.041221 2.867279 4.877098 1.402822 2.481057 14 C 2.844470 2.980838 5.882155 2.434533 3.836358 15 C 3.700549 3.818373 5.621764 2.925348 5.026944 16 C 1.737350 4.184286 7.176855 2.947269 4.245014 17 C 1.721075 6.279031 9.546835 5.004206 5.905289 18 C 2.542828 6.290218 8.813902 4.101248 5.280741 19 C 8.193937 11.498828 12.302525 7.982213 9.014464 20 C 3.987576 7.568255 9.518840 4.770162 5.951233 21 C 4.706760 8.644941 10.865099 6.092334 6.946085 22 C 6.078936 9.865802 11.664285 6.971684 7.831867 23 C 6.763904 10.137571 11.256201 6.767046 7.853155 24 C 6.291259 9.239592 9.961439 5.604549 6.984622 25 C 4.976208 7.926402 9.021611 4.472528 5.981164 26 C 5.260176 2.372344 3.616783 2.351834 3.001809 27 C 6.426499 3.621316 2.344723 2.644118 3.617770 28 C 7.587604 4.074733 1.341128 4.027521 4.630715 29 C 7.819138 3.614861 2.345941 4.936179 5.113859 30 C 6.895612 2.344832 3.602874 4.786478 4.696080 31 C 5.579440 1.358923 4.057138 3.673510 3.678857 32 H 7.993378 6.950925 6.759083 4.712338 3.121944 33 H 6.840370 3.482420 4.793546 4.180972 2.135190 34 H 4.183750 4.773006 5.744410 0.973709 3.112951 35 H 2.844952 2.253076 6.207902 3.351840 4.130091 36 H 2.459718 7.191407 10.625095 6.067072 6.835585 37 H 4.432080 8.648929 11.384492 6.598535 7.218044 38 H 6.779740 10.724006 12.708945 7.995709 8.686208 39 H 7.114692 9.685003 9.807718 5.782438 7.295930 40 H 4.911850 7.314506 8.017601 3.610583 5.475709 41 H 6.580310 4.508644 2.587507 2.250821 3.716760 42 H 8.852547 4.506165 2.581160 5.977733 6.078062 43 H 7.320505 2.551361 4.504917 5.751488 5.429485 44 H 4.196416 2.288922 6.091376 3.354742 2.078622 45 H 3.532793 3.809107 6.748720 2.735425 2.036506 46 H 4.195021 4.648395 5.508162 2.566146 5.113203 47 H 3.445432 4.404576 6.596185 3.910438 5.940467 48 H 4.595099 3.503804 4.897227 3.318789 5.240253 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344803 6.324212 0.000000 9 N 8.968269 11.003403 7.624358 0.000000 10 C 1.317314 1.359068 5.620636 9.679140 0.000000 11 C 2.204088 1.315250 5.585580 11.138914 2.084753 12 C 2.426146 3.595908 3.325403 9.942554 3.463160 13 C 3.289151 4.355560 2.954959 9.974277 4.253920 14 C 4.588746 5.855035 2.475424 10.038935 5.689421 15 C 5.697835 6.848647 3.184102 10.375514 6.709031 16 C 4.671116 6.386705 1.298710 8.881523 5.931578 17 C 5.980598 8.012555 2.301881 7.754402 7.296151 18 C 5.149522 7.279639 1.380735 6.857943 6.443187 19 C 8.042825 10.145066 6.484581 1.156607 8.844368 20 C 5.487815 7.721791 2.463365 5.385441 6.688115 21 C 6.400140 8.657685 3.727749 4.825810 7.561268 22 C 7.096825 9.339932 4.870745 3.504415 8.138568 23 C 6.994423 9.175312 5.082224 2.591311 7.925704 24 C 6.163446 8.291220 4.244896 3.508567 7.088985 25 C 5.354231 7.522187 2.866251 4.830107 6.426212 26 C 4.035282 4.310309 4.421670 11.323110 4.634793 27 C 4.397646 4.343954 5.201148 11.523696 4.720533 28 C 5.483257 4.918308 6.549585 12.845043 5.573950 29 C 6.178827 5.427151 7.207819 13.912005 6.274911 30 C 5.927107 5.396139 6.671579 13.755412 6.210101 31 C 4.923210 4.860888 5.338262 12.523471 5.441539 32 H 2.097043 2.149641 6.231682 9.335391 1.080479 33 H 3.231910 2.144166 6.090718 12.101450 3.144947 34 H 3.097240 4.825721 1.979817 8.131785 4.188783 35 H 5.088359 6.133269 3.314784 10.929826 6.140255 36 H 6.853240 8.915554 3.342691 7.703658 8.157496 37 H 6.793278 9.019305 4.065618 5.629773 7.990242 38 H 7.934172 10.162876 5.829624 3.481333 8.947610 39 H 6.406947 8.399698 4.884741 3.489233 7.195453 40 H 4.939674 6.988057 2.515519 5.645364 5.981500 41 H 4.172796 4.360058 4.963711 10.738524 4.484724 42 H 7.122571 6.145849 8.282867 14.917280 7.095962 43 H 6.721932 6.096906 7.418533 14.650042 6.992075 44 H 3.258195 3.982588 4.047698 10.873846 4.127581 45 H 2.496583 4.184046 2.706032 9.111419 3.733009 46 H 5.558112 6.819869 3.003932 9.655254 6.540063 47 H 6.597071 7.853255 3.483027 10.561998 7.675540 48 H 6.056579 6.863719 4.187417 11.335418 6.923896 11 12 13 14 15 11 C 0.000000 12 C 2.527298 0.000000 13 C 3.334502 1.550798 0.000000 14 C 4.770531 2.548939 1.561376 0.000000 15 C 5.833720 3.914752 2.551585 1.533542 0.000000 16 C 5.428572 2.964197 2.519227 1.504763 2.480706 17 C 7.208611 4.782178 4.815576 3.914735 4.671653 18 C 6.614045 4.348078 4.261784 3.671085 4.357322 19 C 10.191564 8.873443 8.896764 8.913706 9.279555 20 C 7.281334 5.302248 5.264783 4.932397 5.493771 21 C 8.277424 6.342780 6.506346 6.140933 6.780660 22 C 9.124501 7.407574 7.565827 7.335734 7.895849 23 C 9.087045 7.585161 7.594546 7.532242 7.944891 24 C 8.185663 6.738279 6.562710 6.588086 6.884508 25 C 7.236357 5.551582 5.312921 5.228977 5.574955 26 C 3.240392 2.506111 1.523123 2.533791 3.003031 27 C 3.588887 3.563012 2.532738 3.624583 3.675322 28 C 4.245983 4.693985 3.802756 4.770295 4.680467 29 C 4.593817 5.048860 4.341789 5.120547 5.127306 30 C 4.320992 4.365819 3.838950 4.415234 4.667884 31 C 3.654583 3.092136 2.552576 3.115198 3.633720 32 H 3.127005 4.448758 5.181259 6.588333 7.550802 33 H 1.080609 2.864670 3.525262 4.844727 5.852333 34 H 4.228381 2.612878 1.929931 2.537002 3.130281 35 H 4.925128 2.758453 2.164594 1.092145 2.157142 36 H 8.140436 5.745125 5.875944 4.952004 5.669990 37 H 8.551706 6.507050 6.800617 6.305912 7.054913 38 H 9.971411 8.272082 8.529101 8.267976 8.875471 39 H 8.405911 7.187883 6.900335 7.063028 7.226890 40 H 6.670974 5.059682 4.591071 4.600669 4.800006 41 H 3.845448 3.805524 2.729189 3.872216 3.824286 42 H 5.420314 6.093612 5.424309 6.172686 6.096017 43 H 4.995622 5.041197 4.682365 5.083113 5.380575 44 H 2.757657 1.090408 2.183192 2.830073 4.241089 45 H 3.311296 1.089473 2.177592 2.737741 4.172816 46 H 5.962936 4.191640 2.756447 2.160423 1.090824 47 H 6.804436 4.716021 3.505986 2.174095 1.092175 48 H 5.817916 4.242212 2.819466 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734143 6.611646 5.701356 0.000000 20 C 3.594663 2.534811 1.472625 4.228846 0.000000 21 C 4.717839 3.031813 2.501271 3.717828 1.398058 22 C 5.971168 4.407065 3.771530 2.452553 2.418331 23 C 6.316180 5.201800 4.266669 1.434707 2.794143 24 C 5.532163 4.934318 3.760148 2.454301 2.417465 25 C 4.150511 3.753985 2.484057 3.720369 1.397432 26 C 3.861534 6.242025 5.752542 10.273631 6.754813 27 C 4.881606 7.248102 6.571909 10.538446 7.387210 28 C 6.132600 8.535316 7.922265 11.879572 8.767527 29 C 6.571721 8.977683 8.550294 12.907355 9.545169 30 C 5.856533 8.192240 7.943518 12.700853 9.071464 31 C 4.511846 6.830027 6.585494 11.448778 7.735055 32 H 6.708761 7.883399 6.941367 8.596961 6.968268 33 H 5.715845 7.639383 7.176464 11.125319 7.994710 34 H 2.505676 4.245244 3.222519 7.079031 3.802275 35 H 2.120443 4.264709 4.329260 9.791343 5.697327 36 H 3.491108 1.079132 2.201896 6.600780 2.930567 37 H 4.823596 2.746429 2.724128 4.583338 2.156613 38 H 6.860748 5.074132 4.646183 2.668896 3.401941 39 H 6.173058 5.871997 4.629505 2.672212 3.400688 40 H 3.766191 4.018017 2.680112 4.594711 2.145605 41 H 4.912541 7.164010 6.314249 9.796395 6.944134 42 H 7.637146 10.045074 9.628273 13.928201 10.617632 43 H 6.489898 8.735802 8.628745 13.577595 9.831269 44 H 3.389179 5.145270 4.979003 9.790008 6.073072 45 H 2.551505 3.920313 3.492196 8.027709 4.407995 46 H 2.761937 4.796842 4.202226 8.596145 5.104580 47 H 2.690909 4.480878 4.406211 9.457266 5.600439 48 H 3.434348 5.704169 5.410979 10.255206 6.538552 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406328 1.397484 0.000000 24 C 2.780698 2.417881 1.396653 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019431 9.055888 9.010487 7.906679 6.701293 27 C 8.710607 9.615779 9.373400 8.157538 7.076321 28 C 10.091468 10.999029 10.737170 9.503168 8.444350 29 C 10.829601 11.836189 11.702579 10.525967 9.386824 30 C 10.289409 11.394240 11.422272 10.340474 9.114414 31 C 8.930749 10.057804 10.142670 9.109399 7.852622 32 H 7.748567 8.151365 7.826942 7.044488 6.582936 33 H 9.020324 9.952669 9.971094 9.050987 8.020806 34 H 5.125636 6.001318 5.830366 4.707212 3.532687 35 H 6.794505 8.060676 8.386914 7.530285 6.158574 36 H 2.929817 4.248297 5.263258 5.269914 4.273331 37 H 1.084300 2.132835 3.384503 3.864727 3.394566 38 H 2.146708 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398807 2.151045 1.083879 2.146604 40 H 3.387749 3.865442 3.390614 2.142933 1.082932 41 H 8.287171 9.077886 8.702664 7.432988 6.453028 42 H 11.907894 12.903889 12.742998 11.547169 10.429423 43 H 10.999889 12.156944 12.270443 11.237307 9.979029 44 H 7.031624 8.173755 8.474202 7.697777 6.475977 45 H 5.349084 6.434984 6.719198 5.995930 4.816087 46 H 6.457688 7.444843 7.324577 6.168840 4.938828 47 H 6.796286 7.952874 8.107316 7.141782 5.829127 48 H 7.839934 8.942178 8.942954 7.832050 6.550473 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819035 2.426255 1.383716 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392021 2.375724 2.716025 2.388276 1.381738 32 H 5.611077 5.565220 6.393824 7.183345 7.219570 33 H 3.042765 3.466360 3.851919 3.895596 3.512705 34 H 3.200699 3.615451 4.999268 5.878890 5.635981 35 H 2.748391 4.026712 4.977717 5.028594 4.074109 36 H 7.296502 8.323290 9.605073 10.016844 9.187269 37 H 8.320030 9.150099 10.514280 11.136929 10.472977 38 H 10.033031 10.637649 12.021236 12.827335 12.339109 39 H 8.129617 8.196810 9.492659 10.610083 10.565884 40 H 5.882766 6.142680 7.491821 8.486104 8.306133 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140400 1.082983 2.165462 43 H 3.404184 3.867988 3.379518 2.166307 1.083303 44 H 2.716111 3.950515 4.873484 4.922902 3.996110 45 H 3.453901 4.477310 5.691407 6.104952 5.400441 46 H 3.319564 3.663777 4.763805 5.475652 5.252287 47 H 4.012873 4.735690 5.661600 5.993363 5.440153 48 H 2.672642 3.195691 3.950217 4.277152 3.896931 31 32 33 34 35 31 C 0.000000 32 H 6.483912 0.000000 33 H 3.058007 4.158281 0.000000 34 H 4.434143 4.814129 4.817077 0.000000 35 H 2.805568 7.113619 4.799754 3.531284 0.000000 36 H 7.828619 8.693519 8.580090 5.281677 5.211911 37 H 9.094957 8.248378 9.230113 5.663471 6.806636 38 H 10.988990 8.918197 10.804235 7.026535 8.930661 39 H 9.408736 7.054836 9.294756 4.979323 8.067559 40 H 7.100156 6.208521 7.413942 2.736044 5.613542 41 H 3.363486 5.185959 4.004709 3.177898 4.516095 42 H 3.384171 7.961014 4.658017 6.930637 6.036834 43 H 2.129966 8.021331 4.066481 6.552392 4.538954 44 H 2.769755 5.161915 2.731040 3.613369 2.597049 45 H 4.082220 4.579214 3.808973 2.518538 3.043970 46 H 4.256910 7.273151 6.134751 2.689264 3.057136 47 H 4.447995 8.510551 6.798309 3.945991 2.525968 48 H 3.098758 7.810720 5.669990 3.788961 2.475731 36 37 38 39 40 36 H 0.000000 37 H 2.316695 0.000000 38 H 4.714118 2.460133 0.000000 39 H 6.282427 4.948540 4.291516 0.000000 40 H 4.739771 4.288342 4.949276 2.474887 0.000000 41 H 8.239560 8.838574 10.122325 7.367838 5.472345 42 H 11.080171 12.219806 13.899463 11.591207 9.509613 43 H 9.681046 11.097964 13.068800 11.517180 9.215148 44 H 6.043332 7.053043 8.983050 8.205624 6.031908 45 H 4.831184 5.465775 7.258957 6.560849 4.499842 46 H 5.805980 6.889734 8.470715 6.395671 4.056859 47 H 5.370622 6.979096 8.883905 7.560712 5.167568 48 H 6.700203 8.116080 9.932185 8.098388 5.710653 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441461 5.919384 4.469394 0.000000 45 H 4.560380 7.160311 6.041325 1.774008 0.000000 46 H 3.499778 6.437006 6.087609 4.752843 4.375515 47 H 4.900839 6.914247 6.022167 4.939774 4.826476 48 H 3.547575 5.178789 4.598595 4.434783 4.737021 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338052 0.0735402 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1356799331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0945733267 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= 0.000011 -0.000007 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.005452 0.010626 -0.015225 Rot= 1.000000 -0.000473 -0.000117 0.000056 Ang= -0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000412 0.000000282 -0.000000184 2 9 0.000000006 0.000000068 -0.000000046 3 9 0.000000249 0.000000379 0.000000229 4 8 0.000000036 0.000000104 0.000000450 5 7 -0.000000083 0.000000103 0.000001163 6 7 -0.000000823 -0.000000271 0.000000124 7 7 -0.000000519 0.000000819 0.000000872 8 7 -0.000000172 0.000000198 0.000000646 9 7 -0.000000134 0.000000159 0.000000182 10 6 0.000000050 0.000000365 -0.000000441 11 6 0.000000501 -0.000000006 -0.000000229 12 6 0.000000249 0.000000143 0.000000149 13 6 -0.000000232 0.000000042 -0.000000159 14 6 0.000000699 -0.000000071 -0.000000414 15 6 0.000000357 0.000000129 -0.000000056 16 6 -0.000000615 -0.000000669 -0.000000274 17 6 0.000000023 -0.000000850 -0.000000093 18 6 0.000000161 -0.000000387 -0.000000399 19 6 -0.000000261 0.000000085 -0.000000038 20 6 -0.000000386 0.000000076 0.000000054 21 6 -0.000000245 0.000000196 -0.000000249 22 6 -0.000000378 -0.000000219 -0.000000078 23 6 0.000000220 -0.000000170 0.000000267 24 6 0.000000194 0.000000138 0.000000193 25 6 -0.000000257 -0.000000274 -0.000000183 26 6 -0.000000217 -0.000000251 0.000000097 27 6 0.000000626 0.000000147 -0.000000338 28 6 0.000000376 0.000000219 0.000000162 29 6 0.000000465 0.000000173 -0.000000043 30 6 0.000000053 0.000000236 -0.000000125 31 6 -0.000000229 -0.000000183 -0.000000290 32 1 -0.000000463 0.000000238 0.000000330 33 1 -0.000000048 0.000000022 0.000000026 34 1 0.000000184 -0.000000089 0.000000218 35 1 0.000000157 -0.000000591 -0.000000159 36 1 -0.000000160 -0.000000309 -0.000000344 37 1 -0.000000269 -0.000000321 -0.000000182 38 1 -0.000000335 -0.000000096 -0.000000050 39 1 0.000000094 0.000000139 0.000000062 40 1 0.000000158 0.000000179 -0.000000063 41 1 0.000000068 0.000000287 0.000000028 42 1 0.000000227 0.000000165 0.000000117 43 1 0.000000171 -0.000000070 -0.000000094 44 1 -0.000000603 -0.000000136 0.000000108 45 1 -0.000000129 0.000000166 -0.000000090 46 1 0.000000283 0.000000036 -0.000000264 47 1 0.000000256 -0.000000275 -0.000000221 48 1 0.000000282 -0.000000057 -0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001163 RMS 0.000000311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000634 RMS 0.000000171 Search for a local minimum. Step number 40 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS 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 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 30 DE= 7.41D-11 DEPred=-2.02D-05 R=-3.66D-06 Trust test=-3.66D-06 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 -1 0 0 1 1 0 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00055 0.00151 0.00373 0.00447 0.00698 Eigenvalues --- 0.00862 0.00926 0.01135 0.01480 0.01523 Eigenvalues --- 0.01756 0.01847 0.01935 0.02042 0.02121 Eigenvalues --- 0.02151 0.02168 0.02183 0.02192 0.02206 Eigenvalues --- 0.02231 0.02236 0.02244 0.02260 0.02268 Eigenvalues --- 0.02289 0.02296 0.02313 0.02351 0.02492 Eigenvalues --- 0.02631 0.02727 0.03349 0.03738 0.04478 Eigenvalues --- 0.04909 0.05214 0.05294 0.05528 0.05613 Eigenvalues --- 0.05799 0.05985 0.06307 0.06476 0.07343 Eigenvalues --- 0.07584 0.07985 0.08852 0.09466 0.11437 Eigenvalues --- 0.13931 0.15195 0.15583 0.15810 0.15937 Eigenvalues --- 0.15989 0.15994 0.15996 0.16007 0.16009 Eigenvalues --- 0.16019 0.16096 0.16202 0.17733 0.18482 Eigenvalues --- 0.19666 0.19775 0.21257 0.21618 0.22077 Eigenvalues --- 0.22308 0.22646 0.22910 0.23335 0.23586 Eigenvalues --- 0.23793 0.23997 0.24206 0.24692 0.24771 Eigenvalues --- 0.25021 0.25099 0.25505 0.25849 0.26722 Eigenvalues --- 0.27175 0.27615 0.29540 0.29897 0.30954 Eigenvalues --- 0.32147 0.33050 0.34201 0.34585 0.34697 Eigenvalues --- 0.34734 0.34890 0.35192 0.35408 0.35483 Eigenvalues --- 0.35540 0.35559 0.35593 0.35619 0.35858 Eigenvalues --- 0.35981 0.36091 0.36170 0.36632 0.37395 Eigenvalues --- 0.38000 0.39801 0.40454 0.42229 0.43018 Eigenvalues --- 0.43379 0.44773 0.45280 0.46095 0.46876 Eigenvalues --- 0.47163 0.47377 0.47505 0.47784 0.48152 Eigenvalues --- 0.48615 0.48753 0.49668 0.50369 0.52129 Eigenvalues --- 0.53618 0.53956 0.54407 0.56917 0.57679 Eigenvalues --- 0.62849 0.65392 1.29959 RFO step: Lambda= 0.00000000D+00 EMin= 5.51009918D-04 Quartic linear search produced a step of -0.92842. Iteration 1 RMS(Cart)= 0.00004855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 -0.00000 0.00000 -0.00000 3.28312 R2 3.25236 0.00000 0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 0.00000 0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 -0.00000 -0.00000 0.00000 -0.00000 2.53436 R5 2.65095 0.00000 0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84005 R7 2.55414 -0.00000 -0.00000 0.00000 0.00000 2.55415 R8 2.54570 0.00000 0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 0.00000 0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 0.00000 0.00000 -0.00000 -0.00000 2.48936 R11 2.56827 -0.00000 -0.00000 0.00000 0.00000 2.56827 R12 2.48546 -0.00000 0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 0.00000 -0.00000 0.00000 0.00000 2.45421 R14 2.60921 -0.00000 -0.00000 0.00001 0.00000 2.60922 R15 2.18567 0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R18 2.93058 0.00000 0.00000 0.00000 0.00000 2.93059 R19 2.06057 0.00000 0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 0.00000 0.00000 2.05881 R21 2.95057 -0.00000 -0.00000 0.00000 0.00000 2.95058 R22 2.87829 0.00000 0.00000 0.00000 0.00000 2.87829 R23 2.89797 -0.00000 -0.00000 0.00000 0.00000 2.89797 R24 2.84359 0.00000 0.00000 -0.00000 -0.00000 2.84359 R25 2.06386 -0.00000 -0.00000 -0.00000 -0.00000 2.06385 R26 2.06136 -0.00000 -0.00000 0.00000 0.00000 2.06136 R27 2.06391 0.00000 0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 0.00000 0.00000 -0.00000 0.00000 2.06258 R29 2.57710 -0.00000 0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 -0.00000 -0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 -0.00000 -0.00000 0.00000 0.00000 2.78286 R32 2.71120 -0.00000 -0.00000 0.00000 0.00000 2.71120 R33 2.64195 -0.00000 -0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R35 2.61441 0.00000 0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 -0.00000 -0.00000 0.00000 -0.00000 2.04903 R37 2.64086 0.00000 0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 0.00000 -0.00000 0.00000 0.00000 2.04821 R39 2.63929 0.00000 -0.00000 0.00000 0.00000 2.63929 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61617 R41 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 0.00000 0.00000 0.00000 0.00000 2.04645 R43 2.62958 0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63054 0.00000 0.00000 -0.00000 0.00000 2.63054 R45 2.61577 -0.00000 -0.00000 0.00000 0.00000 2.61577 R46 2.04317 -0.00000 -0.00000 0.00000 0.00000 2.04317 R47 2.61484 -0.00000 -0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 0.00000 0.00000 2.04654 R50 2.61111 0.00000 0.00000 -0.00000 0.00000 2.61111 R51 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 0.00000 0.00000 -0.00000 -0.00000 1.55983 A2 1.87129 0.00000 0.00000 0.00000 0.00001 1.87130 A3 1.91139 -0.00000 -0.00000 0.00000 0.00000 1.91139 A4 2.10248 -0.00000 -0.00000 0.00000 -0.00000 2.10248 A5 2.26615 0.00000 0.00000 -0.00000 -0.00000 2.26615 A6 1.78736 -0.00000 -0.00000 -0.00000 -0.00000 1.78736 A7 1.78767 -0.00000 -0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 0.00000 0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 0.00000 0.00000 0.00000 0.00000 2.00995 A10 2.12365 -0.00000 -0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 -0.00000 0.00000 -0.00000 -0.00000 2.14956 A12 1.92835 0.00000 -0.00000 0.00000 0.00000 1.92835 A13 2.14303 0.00000 0.00000 -0.00000 -0.00000 2.14303 A14 2.21180 -0.00000 -0.00000 0.00000 -0.00000 2.21180 A15 1.95291 0.00000 -0.00000 -0.00000 -0.00000 1.95291 A16 1.91093 0.00000 0.00000 -0.00000 0.00000 1.91093 A17 1.85399 -0.00000 -0.00000 0.00000 -0.00000 1.85398 A18 1.92479 -0.00000 0.00000 0.00000 0.00001 1.92480 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.90136 -0.00000 -0.00000 0.00000 -0.00000 1.90135 A21 1.91807 -0.00000 -0.00000 -0.00000 -0.00001 1.91806 A22 1.92542 -0.00000 -0.00000 0.00000 -0.00000 1.92542 A23 1.86601 0.00000 0.00000 0.00000 0.00000 1.86601 A24 1.91940 0.00000 0.00000 -0.00000 0.00000 1.91940 A25 1.90637 0.00000 0.00000 0.00000 0.00000 1.90638 A26 1.92782 -0.00000 -0.00000 0.00000 -0.00000 1.92782 A27 1.93838 -0.00000 -0.00000 -0.00000 -0.00000 1.93838 A28 1.92829 0.00000 -0.00000 0.00000 0.00000 1.92829 A29 1.88523 0.00000 0.00000 -0.00000 0.00000 1.88523 A30 1.91050 0.00000 0.00000 0.00000 0.00000 1.91051 A31 1.90815 -0.00000 -0.00000 -0.00000 -0.00000 1.90815 A32 1.89248 -0.00000 -0.00000 -0.00000 -0.00000 1.89248 A33 1.91398 0.00000 0.00000 -0.00000 -0.00000 1.91398 A34 1.93145 -0.00000 -0.00000 0.00000 0.00000 1.93145 A35 1.93000 0.00000 0.00000 -0.00000 -0.00000 1.92999 A36 1.90149 -0.00000 -0.00000 -0.00000 -0.00000 1.90149 A37 1.89358 -0.00000 -0.00000 0.00000 0.00000 1.89358 A38 1.89263 -0.00000 -0.00000 -0.00000 -0.00000 1.89263 A39 1.98376 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D117 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D118 3.14123 -0.00000 0.00000 -0.00001 -0.00001 3.14122 D119 -3.14016 -0.00000 -0.00000 0.00001 0.00001 -3.14015 D120 0.00162 -0.00000 -0.00000 0.00000 0.00000 0.00162 D121 3.13450 -0.00000 -0.00000 -0.00001 -0.00001 3.13449 D122 0.00165 0.00000 0.00000 -0.00001 -0.00000 0.00165 D123 -0.00727 -0.00000 -0.00000 -0.00000 -0.00000 -0.00727 D124 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.186393D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003729 7.876475 6.631085 2 9 0 -2.037049 10.798989 2.859980 3 9 0 2.342036 9.517087 -0.057527 4 8 0 1.068423 8.394060 4.422438 5 7 0 1.132548 11.116143 5.112586 6 7 0 2.111648 10.809768 5.992534 7 7 0 2.806472 12.409923 4.556740 8 7 0 -0.505578 7.375496 6.475044 9 7 0 3.789913 4.382493 12.017752 10 6 0 3.088128 11.611647 5.619986 11 6 0 1.571768 12.064828 4.262979 12 6 0 -0.112522 10.386996 5.120459 13 6 0 -0.073900 9.166412 4.164603 14 6 0 -1.363317 8.305026 4.347142 15 6 0 -1.347245 7.085134 3.417972 16 6 0 -1.492527 7.846463 5.774493 17 6 0 -2.215662 7.206410 8.006607 18 6 0 -0.890179 7.013077 7.750650 19 6 0 3.003264 4.831726 11.298647 20 6 0 0.112422 6.461195 8.677388 21 6 0 -0.129324 6.399367 10.052998 22 6 0 0.812303 5.864573 10.914022 23 6 0 2.024265 5.386429 10.408562 24 6 0 2.280202 5.453525 9.037198 25 6 0 1.330370 5.986975 8.182883 26 6 0 0.038743 9.658141 2.727445 27 6 0 1.154978 9.346393 1.957289 28 6 0 1.257094 9.832157 0.665145 29 6 0 0.283134 10.631397 0.093055 30 6 0 -0.835696 10.950775 0.852010 31 6 0 -0.934616 10.461779 2.140535 32 1 0 4.037351 11.627510 6.135891 33 1 0 0.962472 12.462182 3.463865 34 1 0 0.964547 8.014222 5.312968 35 1 0 -2.224922 8.931488 4.106386 36 1 0 -2.763526 6.975327 8.907146 37 1 0 -1.054922 6.790264 10.460643 38 1 0 0.620357 5.822001 11.979908 39 1 0 3.222334 5.085607 8.647558 40 1 0 1.524199 6.036204 7.118577 41 1 0 1.941962 8.734699 2.376194 42 1 0 0.407164 10.991332 -0.920807 43 1 0 -1.632960 11.572165 0.462409 44 1 0 -0.928003 11.056663 4.845638 45 1 0 -0.261686 10.050370 6.145830 46 1 0 -0.449612 6.493891 3.603935 47 1 0 -2.225839 6.459162 3.588498 48 1 0 -1.344642 7.399064 2.372625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867935 0.000000 3 F 8.718162 5.415857 0.000000 4 O 4.661378 4.227164 4.790967 0.000000 5 N 5.469011 3.901432 5.545260 2.808942 0.000000 6 N 5.931192 5.198529 6.190908 3.064175 1.351596 7 N 7.655945 5.379015 5.465863 4.377900 2.187431 8 N 2.552662 5.209069 7.441089 2.779955 4.304903 9 N 9.347602 12.609112 13.201241 9.010438 10.004247 10 C 7.216963 5.877541 6.097375 3.983240 2.080209 11 C 6.639684 4.073613 5.074551 3.708547 1.347126 12 C 4.116283 2.997217 5.795959 2.419434 1.442885 13 C 4.041209 2.867282 4.877100 1.402821 2.481057 14 C 2.844469 2.980841 5.882163 2.434534 3.836356 15 C 3.700575 3.818364 5.621769 2.925353 5.026940 16 C 1.737350 4.184292 7.176859 2.947266 4.244991 17 C 1.721074 6.279036 9.546837 5.004198 5.905241 18 C 2.542828 6.290238 8.813904 4.101248 5.280716 19 C 8.193936 11.498874 12.302541 7.982236 9.014478 20 C 3.987577 7.568284 9.518844 4.770169 5.951219 21 C 4.706755 8.644975 10.865105 6.092340 6.946075 22 C 6.078931 9.865843 11.664297 6.971698 7.831871 23 C 6.763903 10.137612 11.256213 6.767064 7.853161 24 C 6.291264 9.239626 9.961445 5.604567 6.984622 25 C 4.976214 7.926430 9.021614 4.472542 5.981156 26 C 5.260168 2.372343 3.616784 2.351838 3.001846 27 C 6.426497 3.621315 2.344724 2.644123 3.617792 28 C 7.587605 4.074733 1.341128 4.027526 4.630752 29 C 7.819137 3.614860 2.345941 4.936184 5.113920 30 C 6.895607 2.344831 3.602874 4.786482 4.696152 31 C 5.579433 1.358923 4.057138 3.673514 3.678920 32 H 7.993265 6.950999 6.759171 4.712288 3.121943 33 H 6.840377 3.482531 4.793431 4.180874 2.135189 34 H 4.183733 4.773014 5.744414 0.973710 3.112924 35 H 2.844943 2.253083 6.207915 3.351841 4.130104 36 H 2.459719 7.191410 10.625096 6.067063 6.835528 37 H 4.432066 8.648961 11.384497 6.598536 7.218030 38 H 6.779732 10.724053 12.708960 7.995724 8.686218 39 H 7.114700 9.685035 9.807723 5.782459 7.295929 40 H 4.911861 7.314524 8.017598 3.610593 5.475689 41 H 6.580312 4.508645 2.587506 2.250826 3.716755 42 H 8.852548 4.506165 2.581159 5.977738 6.078125 43 H 7.320499 2.551360 4.504917 5.751491 5.429562 44 H 4.196434 2.288934 6.091344 3.354738 2.078622 45 H 3.532717 3.809089 6.748733 2.735441 2.036506 46 H 4.195080 4.648365 5.508114 2.566129 5.113167 47 H 3.445464 4.404597 6.596203 3.910428 5.940461 48 H 4.595103 3.503774 4.897271 3.318830 5.240280 6 7 8 9 10 6 N 0.000000 7 N 2.259376 0.000000 8 N 4.344757 6.324161 0.000000 9 N 8.968260 11.003340 7.624364 0.000000 10 C 1.317313 1.359068 5.620571 9.679080 0.000000 11 C 2.204089 1.315249 5.585556 11.138894 2.084751 12 C 2.426146 3.595906 3.325436 9.942621 3.463157 13 C 3.289160 4.355534 2.954972 9.974311 4.253908 14 C 4.588729 5.855019 2.475422 10.038940 5.689397 15 C 5.697825 6.848616 3.184086 10.375494 6.709003 16 C 4.671060 6.386664 1.298711 8.881528 5.931516 17 C 5.980492 8.012487 2.301882 7.754400 7.296044 18 C 5.149447 7.279577 1.380737 6.857944 6.443097 19 C 8.042810 10.145003 6.484588 1.156607 8.844304 20 C 5.487753 7.721723 2.463369 5.385441 6.688026 21 C 6.400074 8.657628 3.727753 4.825812 7.561180 22 C 7.096780 9.339879 4.870751 3.504418 8.138492 23 C 6.994393 9.175245 5.082229 2.591312 7.925629 24 C 6.163419 8.291136 4.244901 3.508566 7.088904 25 C 5.354191 7.522104 2.866254 4.830107 6.426126 26 C 4.035342 4.310331 4.421680 11.323142 4.634839 27 C 4.397714 4.343938 5.201153 11.523719 4.720572 28 C 5.483345 4.918330 6.549590 12.845065 5.574022 29 C 6.178927 5.427235 7.207825 13.912035 6.275018 30 C 5.927201 5.396251 6.671590 13.755449 6.210212 31 C 4.923284 4.860972 5.338276 12.523510 5.441622 32 H 2.097042 2.149640 6.231601 9.335298 1.080479 33 H 3.231911 2.144165 6.090710 12.101438 3.144946 34 H 3.097214 4.825635 1.979813 8.131807 4.188714 35 H 5.088353 6.133291 3.314785 10.929836 6.140255 36 H 6.853118 8.915478 3.342691 7.703651 8.157373 37 H 6.793200 9.019257 4.065620 5.629776 7.990153 38 H 7.934129 10.162836 5.829631 3.481336 8.947541 39 H 6.406933 8.399603 4.884745 3.489230 7.195373 40 H 4.939634 6.987956 2.515518 5.645365 5.981406 41 H 4.172843 4.359980 4.963714 10.738541 4.484720 42 H 7.122677 6.145942 8.282873 14.917308 7.096079 43 H 6.722026 6.097045 7.418545 14.650082 6.992198 44 H 3.258191 3.982597 4.047764 10.873937 4.127581 45 H 2.496578 4.184052 2.706070 9.111518 3.733008 46 H 5.558080 6.819777 3.003936 9.655252 6.539992 47 H 6.597041 7.853228 3.482975 10.561920 7.675499 48 H 6.056615 6.863732 4.187413 11.335424 6.923919 11 12 13 14 15 11 C 0.000000 12 C 2.527296 0.000000 13 C 3.334474 1.550799 0.000000 14 C 4.770526 2.548942 1.561378 0.000000 15 C 5.833698 3.914754 2.551584 1.533542 0.000000 16 C 5.428552 2.964200 2.519228 1.504761 2.480709 17 C 7.208578 4.782172 4.815573 3.914733 4.671662 18 C 6.614017 4.348102 4.261795 3.671085 4.357315 19 C 10.191544 8.873509 8.896798 8.913713 9.279537 20 C 7.281305 5.302288 5.264802 4.932398 5.493759 21 C 8.277407 6.342823 6.506366 6.140934 6.780647 22 C 9.124490 7.407630 7.565854 7.335738 7.895833 23 C 9.087021 7.585220 7.594576 7.532247 7.944874 24 C 8.185621 6.738332 6.562737 6.588090 6.884492 25 C 7.236313 5.551628 5.312943 5.228980 5.574940 26 C 3.240397 2.506118 1.523125 2.533793 3.003024 27 C 3.588846 3.563012 2.532739 3.624589 3.675324 28 C 4.245969 4.693988 3.802758 4.770302 4.680467 29 C 4.593863 5.048868 4.341792 5.120552 5.127298 30 C 4.321077 4.365831 3.838953 4.415237 4.667871 31 C 3.654654 3.092148 2.552579 3.115201 3.633709 32 H 3.127003 4.448756 5.181251 6.588303 7.550771 33 H 1.080609 2.864667 3.525224 4.844731 5.852311 34 H 4.228310 2.612891 1.929936 2.536994 3.130271 35 H 4.925159 2.758456 2.164596 1.092145 2.157140 36 H 8.140398 5.745111 5.875938 4.952002 5.670003 37 H 8.551699 6.507085 6.800632 6.305910 7.054900 38 H 9.971412 8.272142 8.529130 8.267980 8.875455 39 H 8.405856 7.187935 6.900362 7.063033 7.226875 40 H 6.670908 5.059716 4.591087 4.600669 4.799992 41 H 3.845356 3.805520 2.729191 3.872225 3.824298 42 H 5.420364 6.093619 5.424312 6.172692 6.096010 43 H 4.995732 5.041209 4.682367 5.083115 5.380561 44 H 2.757670 1.090407 2.183197 2.830106 4.241112 45 H 3.311302 1.089474 2.177592 2.737717 4.172801 46 H 5.962857 4.191628 2.756424 2.160423 1.090824 47 H 6.804427 4.716025 3.505986 2.174097 1.092175 48 H 5.817924 4.242222 2.819484 2.172517 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432062 0.000000 18 C 2.227679 1.363743 0.000000 19 C 7.734148 6.611644 5.701357 0.000000 20 C 3.594667 2.534811 1.472626 4.228846 0.000000 21 C 4.717840 3.031805 2.501269 3.717828 1.398058 22 C 5.971171 4.407058 3.771529 2.452554 2.418330 23 C 6.316184 5.201797 4.266669 1.434708 2.794142 24 C 5.532168 4.934320 3.760150 2.454303 2.417465 25 C 4.150516 3.753989 2.484059 3.720371 1.397432 26 C 3.861536 6.242024 5.752551 10.273664 6.754828 27 C 4.881609 7.248102 6.571914 10.538469 7.387220 28 C 6.132604 8.535317 7.922271 11.879595 8.767537 29 C 6.571724 8.977684 8.550302 12.907385 9.545182 30 C 5.856536 8.192242 7.943530 12.700889 9.071483 31 C 4.511850 6.830030 6.585508 11.448817 7.735076 32 H 6.708686 7.883265 6.941253 8.596863 6.968148 33 H 5.715845 7.639384 7.176461 11.125309 7.994702 34 H 2.505665 4.245230 3.222514 7.079054 3.802280 35 H 2.120440 4.264705 4.329261 9.791353 5.697331 36 H 3.491108 1.079132 2.201894 6.600771 2.930563 37 H 4.823594 2.746413 2.724123 4.583339 2.156612 38 H 6.860751 5.074122 4.646182 2.668896 3.401941 39 H 6.173065 5.872003 4.629508 2.672213 3.400689 40 H 3.766196 4.018026 2.680116 4.594713 2.145606 41 H 4.912546 7.164011 6.314252 9.796414 6.944140 42 H 7.637150 10.045077 9.628280 13.928228 10.617644 43 H 6.489901 8.735805 8.628758 13.577634 9.831290 44 H 3.389224 5.145312 4.979068 9.790098 6.073147 45 H 2.551483 3.920283 3.492220 8.027806 4.408052 46 H 2.761964 4.796888 4.202249 8.596147 5.104594 47 H 2.690896 4.480867 4.406168 9.457191 5.600381 48 H 3.434347 5.704169 5.410977 10.255212 6.538552 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406328 1.397484 0.000000 24 C 2.780698 2.417882 1.396654 0.000000 25 C 2.407925 2.782533 2.407445 1.384415 0.000000 26 C 8.019449 9.055914 9.010514 7.906701 6.701311 27 C 8.710619 9.615797 9.373419 8.157553 7.076332 28 C 10.091481 10.999047 10.737189 9.503181 8.444358 29 C 10.829619 11.836214 11.702602 10.525984 9.386836 30 C 10.289434 11.394272 11.422303 10.340498 9.114431 31 C 8.930776 10.057838 10.142703 9.109426 7.852643 32 H 7.748443 8.151252 7.826833 7.044377 6.582823 33 H 9.020334 9.952680 9.971083 9.050953 8.020773 34 H 5.125641 6.001331 5.830384 4.707230 3.532700 35 H 6.794510 8.060683 8.386922 7.530292 6.158579 36 H 2.929800 4.248280 5.263249 5.269914 4.273334 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146708 1.083868 2.151699 3.398588 3.866359 39 H 3.864562 3.398808 2.151046 1.083880 2.146605 40 H 3.387750 3.865444 3.390616 2.142934 1.082932 41 H 8.287178 9.077899 8.702678 7.433000 6.453036 42 H 11.907911 12.903913 12.743020 11.547184 10.429433 43 H 10.999916 12.156979 12.270476 11.237332 9.979048 44 H 7.031706 8.173845 8.474288 7.697851 6.476047 45 H 5.349140 6.435060 6.719286 5.996015 4.816161 46 H 6.457703 7.444853 7.324581 6.168841 4.938833 47 H 6.796227 7.952807 8.107244 7.141712 5.829061 48 H 7.839931 8.942177 8.942959 7.832059 6.550480 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401613 1.384208 0.000000 29 C 2.819037 2.426256 1.383716 0.000000 30 C 2.439837 2.785402 2.380335 1.389170 0.000000 31 C 1.392022 2.375724 2.716025 2.388275 1.381738 32 H 5.611130 5.565275 6.393918 7.183471 7.219692 33 H 3.042735 3.466262 3.851840 3.895592 3.512769 34 H 3.200704 3.615456 4.999273 5.878896 5.635988 35 H 2.748396 4.026721 4.977728 5.028604 4.074117 36 H 7.296499 8.323288 9.605074 10.016845 9.187270 37 H 8.320046 9.150108 10.514291 11.136946 10.473000 38 H 10.033061 10.637671 12.021258 12.827365 12.339146 39 H 8.129640 8.196825 9.492672 10.610099 10.565905 40 H 5.882775 6.142684 7.491821 8.486106 8.306141 41 H 2.144381 1.081201 2.145029 3.400279 3.866460 42 H 3.901651 3.398307 2.140400 1.082984 2.165462 43 H 3.404184 3.867988 3.379518 2.166307 1.083303 44 H 2.716100 3.950492 4.873457 4.922880 3.996097 45 H 3.453904 4.477320 5.691417 6.104958 5.400440 46 H 3.319518 3.663730 4.763754 5.475596 5.252234 47 H 4.012880 4.735701 5.661617 5.993380 5.440170 48 H 2.672654 3.195730 3.950248 4.277157 3.896915 31 32 33 34 35 31 C 0.000000 32 H 6.484000 0.000000 33 H 3.058065 4.158279 0.000000 34 H 4.434150 4.814061 4.817005 0.000000 35 H 2.805575 7.113613 4.799804 3.531279 0.000000 36 H 7.828619 8.693365 8.580091 5.281662 5.211905 37 H 9.094981 8.248252 9.230138 5.663469 6.806638 38 H 10.989028 8.918089 10.804261 7.026549 8.930671 39 H 9.408762 7.054729 9.294703 4.979345 8.067567 40 H 7.100168 6.208406 7.413883 2.736054 5.613544 41 H 3.363487 5.185974 4.004567 3.177903 4.516106 42 H 3.384171 7.961154 4.658016 6.930643 6.036846 43 H 2.129965 8.021465 4.066588 6.552399 4.538961 44 H 2.769749 5.161914 2.731058 3.613390 2.597087 45 H 4.082215 4.579213 3.808982 2.518573 3.043932 46 H 4.256865 7.273079 6.134664 2.689246 3.057133 47 H 4.448010 8.510498 6.798317 3.945955 2.525986 48 H 3.098743 7.810747 5.669986 3.788982 2.475711 36 37 38 39 40 36 H 0.000000 37 H 2.316664 0.000000 38 H 4.714096 2.460135 0.000000 39 H 6.282432 4.948540 4.291517 0.000000 40 H 4.739781 4.288342 4.949278 2.474890 0.000000 41 H 8.239560 8.838577 10.122340 7.367850 5.472348 42 H 11.080173 12.219823 13.899492 11.591220 9.509614 43 H 9.681048 11.097990 13.068842 11.517204 9.215156 44 H 6.043368 7.053123 8.983146 8.205693 6.031961 45 H 4.831145 5.465814 7.259034 6.560938 4.499906 46 H 5.806034 6.889752 8.470726 6.395669 4.056860 47 H 5.370619 6.979043 8.883837 7.560643 5.167507 48 H 6.700205 8.116070 9.932181 8.098403 5.710664 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532343 0.000000 44 H 4.441437 5.919360 4.469385 0.000000 45 H 4.560396 7.160317 6.041319 1.774008 0.000000 46 H 3.499742 6.436950 6.087559 4.752849 4.375511 47 H 4.900848 6.914268 6.022187 4.939816 4.826449 48 H 3.547633 5.178794 4.598568 4.434795 4.737013 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771028 1.771516 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338060 0.0735400 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1349735559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0938669874 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000047 0.000006 -0.000004 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. B after Tr= -0.000059 0.000014 -0.000008 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000304 0.000000119 -0.000000527 2 9 -0.000000164 -0.000000269 0.000000116 3 9 0.000000277 0.000000431 0.000000247 4 8 0.000000173 -0.000000727 0.000000186 5 7 0.000000025 -0.000000689 0.000000848 6 7 -0.000001633 -0.000000334 -0.000001452 7 7 -0.000000348 -0.000000117 0.000000859 8 7 -0.000001008 -0.000000288 0.000001904 9 7 -0.000000305 0.000000088 0.000000326 10 6 0.000001585 0.000001482 0.000000721 11 6 -0.000000320 0.000000574 0.000000192 12 6 -0.000000081 0.000000005 0.000000399 13 6 -0.000000858 -0.000000221 0.000000420 14 6 0.000000869 0.000000657 -0.000001747 15 6 0.000000436 0.000000269 -0.000000013 16 6 0.000000322 -0.000001480 0.000000631 17 6 -0.000000372 -0.000000963 0.000000381 18 6 0.000001825 0.000000639 -0.000001787 19 6 -0.000000312 0.000000498 -0.000000775 20 6 -0.000000375 0.000000237 -0.000000956 21 6 -0.000000575 -0.000000628 -0.000000159 22 6 -0.000000019 0.000000074 -0.000000029 23 6 0.000000430 -0.000000519 0.000000226 24 6 -0.000000082 -0.000000073 0.000000576 25 6 -0.000000140 0.000000634 0.000000154 26 6 0.000001131 0.000000021 0.000000700 27 6 0.000000459 0.000000211 -0.000000612 28 6 -0.000000216 -0.000000238 0.000000541 29 6 0.000001335 0.000000316 -0.000000065 30 6 0.000000081 0.000000330 0.000000170 31 6 -0.000000252 -0.000000155 0.000000308 32 1 -0.000000536 0.000000193 0.000000352 33 1 -0.000000119 0.000000011 -0.000000185 34 1 -0.000000078 0.000000648 -0.000000610 35 1 -0.000000005 -0.000000111 -0.000000197 36 1 -0.000000514 -0.000000293 -0.000000490 37 1 -0.000000099 -0.000000398 0.000000096 38 1 -0.000000288 0.000000098 -0.000000143 39 1 -0.000000186 0.000000102 0.000000089 40 1 -0.000000070 -0.000000207 0.000000211 41 1 -0.000000133 0.000000203 0.000000084 42 1 0.000000006 0.000000061 0.000000104 43 1 0.000000095 -0.000000086 -0.000000193 44 1 -0.000001231 -0.000000233 -0.000000121 45 1 0.000000165 0.000000528 -0.000000178 46 1 0.000000200 -0.000000051 -0.000000154 47 1 0.000000061 -0.000000167 -0.000000151 48 1 0.000000538 -0.000000182 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001904 RMS 0.000000586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002069 RMS 0.000000338 Search for a local minimum. Step number 41 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 30 40 41 DE= 1.60D-10 DEPred=-2.19D-11 R=-7.30D+00 Trust test=-7.30D+00 RLast= 2.78D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 -1 0 0 1 1 0 1 1 0 0 ITU= 0 Eigenvalues --- 0.00178 0.00236 0.00316 0.00351 0.00439 Eigenvalues --- 0.00790 0.00993 0.01101 0.01506 0.01595 Eigenvalues --- 0.01795 0.01830 0.01936 0.02062 0.02120 Eigenvalues --- 0.02135 0.02160 0.02183 0.02205 0.02213 Eigenvalues --- 0.02229 0.02235 0.02257 0.02261 0.02266 Eigenvalues --- 0.02286 0.02303 0.02309 0.02326 0.02429 Eigenvalues --- 0.02504 0.02720 0.03485 0.03555 0.04506 Eigenvalues --- 0.04977 0.05044 0.05233 0.05424 0.05586 Eigenvalues --- 0.05618 0.05896 0.06369 0.06843 0.07122 Eigenvalues --- 0.07730 0.07801 0.08605 0.09571 0.11818 Eigenvalues --- 0.13798 0.15431 0.15549 0.15777 0.15915 Eigenvalues --- 0.15979 0.15991 0.15997 0.16006 0.16009 Eigenvalues --- 0.16018 0.16098 0.16215 0.17832 0.18266 Eigenvalues --- 0.19515 0.19922 0.21330 0.21529 0.22010 Eigenvalues --- 0.22185 0.22505 0.22951 0.23527 0.23745 Eigenvalues --- 0.23874 0.24156 0.24547 0.24704 0.24802 Eigenvalues --- 0.25081 0.25380 0.25475 0.25711 0.26456 Eigenvalues --- 0.27132 0.27504 0.29482 0.30082 0.31064 Eigenvalues --- 0.32261 0.33351 0.34132 0.34517 0.34689 Eigenvalues --- 0.34723 0.34929 0.35201 0.35430 0.35483 Eigenvalues --- 0.35542 0.35561 0.35611 0.35620 0.35870 Eigenvalues --- 0.36005 0.36105 0.36130 0.36713 0.37052 Eigenvalues --- 0.38732 0.40412 0.40699 0.42323 0.42951 Eigenvalues --- 0.43619 0.44831 0.45618 0.46090 0.46606 Eigenvalues --- 0.46889 0.47104 0.47555 0.47891 0.48108 Eigenvalues --- 0.48656 0.48716 0.49580 0.50873 0.51399 Eigenvalues --- 0.53779 0.53978 0.54325 0.56847 0.56953 Eigenvalues --- 0.63098 0.65313 1.29987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 RFO step: Lambda=-1.28973732D-10. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78087179D-03 Quartic linear search produced a step of -0.85862. Iteration 1 RMS(Cart)= 0.00004431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R4 2.53436 -0.00000 0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 -0.00000 0.00000 0.00000 0.00000 2.65095 R6 1.84005 -0.00000 -0.00000 0.00000 -0.00000 1.84004 R7 2.55415 -0.00000 -0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 0.00000 0.00000 0.00000 0.00000 2.72666 R10 2.48936 0.00000 0.00000 0.00000 0.00000 2.48936 R11 2.56827 -0.00000 -0.00000 -0.00000 -0.00000 2.56827 R12 2.48546 0.00000 0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 -0.00000 -0.00000 -0.00000 -0.00000 2.45421 R14 2.60922 -0.00000 -0.00000 -0.00000 -0.00001 2.60921 R15 2.18567 0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R17 2.04205 0.00000 0.00000 -0.00000 0.00000 2.04206 R18 2.93059 0.00000 -0.00000 0.00000 -0.00000 2.93059 R19 2.06057 0.00000 0.00000 0.00000 0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 -0.00000 -0.00000 2.05881 R21 2.95058 -0.00000 -0.00000 -0.00000 -0.00001 2.95057 R22 2.87829 -0.00000 -0.00000 0.00000 -0.00000 2.87829 R23 2.89797 -0.00000 -0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 0.00000 0.00000 0.00000 0.00001 2.84359 R25 2.06385 0.00000 0.00000 -0.00000 0.00000 2.06386 R26 2.06136 -0.00000 -0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 0.00000 -0.00000 0.00000 0.00000 2.06258 R29 2.57710 0.00000 0.00000 0.00000 0.00000 2.57710 R30 2.03926 0.00000 0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 -0.00000 -0.00000 -0.00000 -0.00000 2.78286 R32 2.71120 -0.00000 -0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 0.00000 0.00000 -0.00000 0.00000 2.64195 R34 2.64076 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 0.00000 0.00000 -0.00000 0.00000 2.61441 R36 2.04903 -0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R38 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 -0.00000 -0.00000 -0.00000 2.63929 R40 2.61617 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 -0.00000 -0.00000 -0.00000 -0.00000 2.04824 R42 2.04645 -0.00000 -0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 -0.00000 -0.00000 0.00000 0.00000 2.62958 R44 2.63054 -0.00000 -0.00000 0.00000 0.00000 2.63054 R45 2.61577 -0.00000 -0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 -0.00000 -0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 0.00000 0.00000 0.00000 0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 0.00000 -0.00000 0.00000 0.00000 2.61111 R51 2.04715 0.00000 0.00000 -0.00000 0.00000 2.04715 A1 1.55983 -0.00000 0.00000 0.00000 0.00000 1.55983 A2 1.87130 -0.00000 -0.00001 0.00000 -0.00000 1.87129 A3 1.91139 -0.00000 -0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 -0.00000 0.00000 -0.00000 -0.00000 2.10248 A5 2.26615 0.00000 0.00000 0.00000 0.00001 2.26616 A6 1.78736 0.00000 0.00000 0.00000 0.00000 1.78736 A7 1.78766 0.00000 0.00000 0.00000 0.00000 1.78767 A8 1.96260 0.00000 0.00000 0.00000 0.00000 1.96260 A9 2.00995 -0.00000 -0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 0.00000 0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 0.00000 0.00000 0.00000 0.00000 2.14956 A12 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A13 2.14303 0.00000 0.00000 0.00000 0.00000 2.14303 A14 2.21180 -0.00000 0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 0.00000 0.00000 -0.00000 0.00000 1.95291 A16 1.91093 0.00000 -0.00000 0.00000 0.00000 1.91093 A17 1.85398 -0.00000 0.00000 -0.00000 -0.00000 1.85398 A18 1.92480 -0.00000 -0.00000 0.00000 -0.00000 1.92479 A19 1.91805 0.00000 0.00000 0.00000 0.00000 1.91806 A20 1.90135 -0.00000 0.00000 -0.00000 -0.00000 1.90135 A21 1.91806 0.00000 0.00001 -0.00000 0.00000 1.91807 A22 1.92542 -0.00000 0.00000 -0.00000 -0.00000 1.92542 A23 1.86601 -0.00000 -0.00000 0.00000 -0.00000 1.86601 A24 1.91940 0.00000 -0.00000 0.00000 0.00000 1.91940 A25 1.90638 -0.00000 -0.00000 0.00000 -0.00000 1.90637 A26 1.92782 0.00000 0.00000 -0.00000 -0.00000 1.92782 A27 1.93838 0.00000 0.00000 0.00000 0.00000 1.93838 A28 1.92829 -0.00000 -0.00000 0.00000 0.00000 1.92829 A29 1.88523 -0.00000 -0.00000 0.00000 0.00000 1.88523 A30 1.91051 0.00000 -0.00000 0.00000 -0.00000 1.91050 A31 1.90815 -0.00000 0.00000 -0.00000 -0.00000 1.90815 A32 1.89248 0.00000 0.00000 -0.00000 -0.00000 1.89248 A33 1.91398 0.00000 0.00000 0.00000 0.00000 1.91399 A34 1.93145 -0.00000 -0.00000 -0.00000 -0.00000 1.93145 A35 1.92999 0.00000 0.00000 0.00000 0.00000 1.93000 A36 1.90149 0.00000 0.00000 -0.00000 -0.00000 1.90149 A37 1.89358 -0.00000 -0.00000 -0.00000 -0.00000 1.89358 A38 1.89263 0.00000 0.00000 -0.00000 0.00000 1.89263 A39 1.98376 -0.00000 -0.00000 -0.00000 -0.00000 1.98376 A40 2.13780 0.00000 -0.00000 -0.00000 -0.00000 2.13780 A41 2.16148 0.00000 0.00000 0.00000 0.00000 2.16148 A42 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A43 2.11514 -0.00000 -0.00000 -0.00000 -0.00000 2.11514 A44 2.23918 0.00000 0.00000 0.00000 0.00001 2.23918 A45 1.98987 0.00000 0.00000 0.00000 0.00000 1.98988 A46 2.08302 -0.00000 -0.00000 0.00000 -0.00000 2.08302 A47 2.21023 0.00000 0.00000 -0.00000 -0.00000 2.21023 A48 2.11537 0.00000 0.00000 -0.00000 0.00000 2.11537 A49 2.09193 -0.00000 -0.00000 0.00000 -0.00000 2.09193 A50 2.07588 -0.00000 -0.00000 -0.00000 -0.00000 2.07588 A51 2.10804 -0.00000 -0.00000 -0.00000 -0.00000 2.10804 A52 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A53 2.07874 -0.00000 -0.00000 -0.00000 -0.00000 2.07874 A54 2.09142 0.00000 0.00000 0.00000 0.00000 2.09142 A55 2.10213 -0.00000 -0.00000 -0.00000 -0.00000 2.10213 A56 2.08959 0.00000 0.00000 0.00000 0.00000 2.08960 A57 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A58 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09750 A59 2.09166 -0.00000 -0.00000 -0.00000 -0.00000 2.09166 A60 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A61 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A62 2.10055 -0.00000 -0.00000 -0.00000 -0.00000 2.10055 A63 2.10640 0.00000 0.00000 0.00000 0.00000 2.10640 A64 2.08099 -0.00000 -0.00000 -0.00000 -0.00000 2.08099 A65 2.09578 -0.00000 -0.00000 -0.00000 -0.00000 2.09578 A66 2.10508 0.00000 0.00000 0.00000 0.00000 2.10508 A67 2.13235 -0.00000 -0.00000 -0.00000 -0.00000 2.13234 A68 2.04530 0.00000 0.00000 -0.00000 0.00000 2.04530 A69 2.09118 -0.00000 -0.00000 0.00000 0.00000 2.09118 A70 2.09001 -0.00000 -0.00000 -0.00000 -0.00000 2.09001 A71 2.10194 0.00000 0.00000 0.00000 0.00000 2.10194 A72 2.07174 -0.00000 -0.00000 0.00000 -0.00000 2.07174 A73 2.07411 -0.00000 -0.00000 -0.00000 -0.00000 2.07411 A74 2.13734 0.00000 0.00000 0.00000 0.00000 2.13734 A75 2.06441 -0.00000 -0.00000 0.00000 -0.00000 2.06441 A76 2.09256 0.00000 0.00000 0.00000 0.00000 2.09257 A77 2.12621 -0.00000 -0.00000 -0.00000 -0.00000 2.12621 A78 2.07805 -0.00000 0.00000 0.00000 0.00000 2.07805 A79 2.12719 -0.00000 -0.00000 -0.00000 -0.00000 2.12719 A80 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A81 2.07980 -0.00000 0.00000 -0.00000 0.00000 2.07980 A82 2.05327 0.00000 0.00000 0.00000 0.00000 2.05327 A83 2.15009 -0.00000 -0.00000 -0.00000 -0.00000 2.15009 A84 3.13951 -0.00000 -0.00000 0.00000 -0.00000 3.13950 A85 3.14453 0.00000 0.00000 -0.00000 0.00000 3.14453 D1 -0.00088 -0.00000 0.00000 -0.00001 -0.00000 -0.00088 D2 3.12333 0.00000 0.00000 0.00000 0.00000 3.12333 D3 0.00785 0.00000 -0.00000 0.00001 0.00001 0.00786 D4 -3.11158 0.00000 0.00000 -0.00000 0.00000 -3.11158 D5 1.15830 0.00000 -0.00002 -0.00001 -0.00003 1.15827 D6 -0.96098 -0.00000 -0.00003 -0.00001 -0.00003 -0.96101 D7 -3.05784 -0.00000 -0.00003 -0.00001 -0.00003 -3.05788 D8 0.00897 0.00000 -0.00000 0.00001 0.00000 0.00897 D9 3.07333 0.00000 0.00002 0.00000 0.00003 3.07335 D10 -0.01112 -0.00000 0.00001 -0.00001 -0.00000 -0.01112 D11 3.13156 -0.00000 -0.00000 -0.00001 -0.00001 3.13155 D12 -3.06598 -0.00000 -0.00002 -0.00001 -0.00003 -3.06601 D13 0.07669 -0.00000 -0.00003 -0.00000 -0.00003 0.07666 D14 -1.59053 0.00000 0.00002 0.00000 0.00002 -1.59051 D15 2.55319 0.00000 0.00002 -0.00000 0.00002 2.55320 D16 0.50263 0.00000 0.00002 0.00000 0.00002 0.50265 D17 1.45620 0.00000 0.00005 -0.00000 0.00005 1.45625 D18 -0.68327 0.00000 0.00005 -0.00001 0.00005 -0.68322 D19 -2.73382 0.00000 0.00005 -0.00000 0.00005 -2.73377 D20 -0.00429 -0.00000 -0.00000 0.00000 -0.00000 -0.00429 D21 3.13073 -0.00000 0.00000 -0.00000 0.00000 3.13073 D22 -0.00208 0.00000 0.00001 -0.00001 -0.00000 -0.00208 D23 -3.13699 -0.00000 0.00000 -0.00001 -0.00000 -3.13700 D24 0.00781 0.00000 -0.00001 0.00001 0.00000 0.00781 D25 -3.13492 0.00000 0.00000 0.00001 0.00001 -3.13491 D26 -0.00636 0.00000 -0.00000 0.00000 0.00000 -0.00636 D27 -3.13029 -0.00000 -0.00000 -0.00000 -0.00001 -3.13030 D28 0.01277 0.00000 0.00000 0.00000 0.00000 0.01278 D29 -3.13988 0.00000 -0.00000 0.00001 0.00000 -3.13988 D30 0.88825 -0.00000 0.00005 -0.00000 0.00004 0.88829 D31 3.01113 -0.00000 0.00005 -0.00000 0.00005 3.01118 D32 -1.15372 -0.00000 0.00005 -0.00000 0.00005 -1.15368 D33 3.01980 0.00000 0.00004 0.00000 0.00005 3.01985 D34 -1.14050 0.00000 0.00005 0.00000 0.00005 -1.14045 D35 0.97783 0.00000 0.00004 0.00000 0.00005 0.97788 D36 -1.16697 0.00000 0.00004 0.00000 0.00005 -1.16692 D37 0.95591 0.00000 0.00005 0.00000 0.00005 0.95596 D38 3.07425 0.00000 0.00004 0.00000 0.00005 3.07429 D39 -1.01744 0.00000 0.00001 -0.00000 0.00001 -1.01743 D40 1.10608 0.00000 0.00001 0.00000 0.00001 1.10609 D41 -3.10977 0.00000 0.00001 0.00000 0.00001 -3.10976 D42 -3.13593 -0.00000 0.00000 -0.00000 0.00000 -3.13593 D43 -1.01241 -0.00000 -0.00000 0.00000 0.00000 -1.01240 D44 1.05493 -0.00000 0.00000 0.00000 0.00000 1.05493 D45 1.04180 0.00000 0.00001 -0.00000 0.00001 1.04181 D46 -3.11786 0.00000 0.00000 0.00000 0.00001 -3.11786 D47 -1.05053 0.00000 0.00001 0.00000 0.00001 -1.05052 D48 -0.03147 0.00000 0.00001 0.00000 0.00001 -0.03146 D49 -3.13955 -0.00000 0.00000 -0.00000 0.00000 -3.13955 D50 2.04317 0.00000 0.00001 0.00000 0.00001 2.04319 D51 -1.06491 0.00000 0.00000 -0.00000 0.00000 -1.06490 D52 -2.12679 0.00000 0.00001 0.00000 0.00001 -2.12678 D53 1.04831 0.00000 0.00000 0.00000 0.00000 1.04832 D54 0.99088 -0.00000 0.00004 -0.00000 0.00004 0.99092 D55 3.08907 -0.00000 0.00004 -0.00000 0.00004 3.08911 D56 -1.09659 -0.00000 0.00004 -0.00000 0.00004 -1.09655 D57 -1.14300 0.00000 0.00004 -0.00001 0.00004 -1.14297 D58 0.95519 0.00000 0.00004 -0.00001 0.00003 0.95523 D59 3.05272 0.00000 0.00004 -0.00001 0.00003 3.05275 D60 3.06951 0.00000 0.00004 -0.00000 0.00004 3.06955 D61 -1.11548 0.00000 0.00004 -0.00000 0.00004 -1.11545 D62 0.98204 0.00000 0.00004 -0.00000 0.00004 0.98208 D63 2.39218 -0.00000 0.00003 -0.00001 0.00002 2.39221 D64 -0.76859 0.00000 0.00003 -0.00000 0.00003 -0.76855 D65 -1.75110 -0.00000 0.00003 -0.00001 0.00003 -1.75107 D66 1.37131 0.00000 0.00003 0.00000 0.00004 1.37135 D67 0.32928 -0.00000 0.00003 -0.00001 0.00002 0.32930 D68 -2.83149 0.00000 0.00003 -0.00000 0.00003 -2.83146 D69 -0.01315 -0.00000 -0.00000 -0.00001 -0.00001 -0.01316 D70 3.14046 -0.00000 0.00001 -0.00001 -0.00001 3.14045 D71 3.10428 -0.00000 -0.00001 0.00000 -0.00000 3.10428 D72 -0.02529 -0.00000 0.00000 -0.00000 -0.00000 -0.02529 D73 2.85372 -0.00000 -0.00002 -0.00000 -0.00002 2.85370 D74 -0.28883 -0.00000 -0.00002 -0.00000 -0.00002 -0.28886 D75 -0.30047 -0.00000 -0.00003 0.00000 -0.00003 -0.30049 D76 2.84016 -0.00000 -0.00003 0.00000 -0.00002 2.84014 D77 3.12810 0.00000 0.00001 0.00001 0.00001 3.12811 D78 -0.03433 0.00000 -0.00000 0.00001 0.00001 -0.03432 D79 -0.01254 0.00000 0.00001 0.00000 0.00001 -0.01253 D80 3.10822 -0.00000 -0.00000 0.00000 0.00000 3.10823 D81 -3.13129 -0.00000 0.00000 -0.00001 -0.00001 -3.13129 D82 0.00515 -0.00000 -0.00001 -0.00000 -0.00001 0.00514 D83 0.00936 0.00000 0.00000 -0.00000 -0.00000 0.00936 D84 -3.13738 -0.00000 -0.00001 0.00000 -0.00001 -3.13739 D85 0.00667 -0.00000 -0.00001 0.00000 -0.00001 0.00666 D86 3.13846 -0.00000 -0.00001 -0.00000 -0.00001 3.13845 D87 -3.11429 -0.00000 -0.00000 -0.00000 -0.00000 -3.11430 D88 0.01750 -0.00000 -0.00000 -0.00000 -0.00000 0.01749 D89 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D90 0.00250 0.00000 0.00000 -0.00000 0.00000 0.00250 D91 0.00926 0.00000 0.00000 -0.00000 0.00000 0.00926 D92 -3.12936 0.00000 0.00000 0.00000 0.00000 -3.12936 D93 3.13895 0.00000 0.00001 0.00000 0.00001 3.13896 D94 -0.00107 0.00000 0.00000 0.00000 0.00001 -0.00106 D95 -0.00563 0.00000 0.00001 0.00000 0.00001 -0.00562 D96 3.13754 0.00000 0.00000 0.00000 0.00001 3.13755 D97 -0.00038 -0.00000 -0.00001 0.00000 -0.00001 -0.00038 D98 -3.13678 0.00000 0.00000 -0.00000 0.00000 -3.13678 D99 3.13962 -0.00000 -0.00001 0.00000 -0.00000 3.13962 D100 0.00323 0.00000 0.00000 -0.00000 0.00000 0.00323 D101 -3.11103 0.00000 -0.00000 0.00000 -0.00000 -3.11104 D102 0.01924 0.00000 -0.00000 0.00000 0.00000 0.01924 D103 -0.00133 0.00000 0.00000 0.00000 0.00001 -0.00132 D104 3.12894 0.00000 0.00001 0.00000 0.00001 3.12895 D105 -0.02424 -0.00000 -0.00000 0.00000 -0.00000 -0.02424 D106 3.10848 -0.00000 -0.00000 -0.00000 -0.00000 3.10848 D107 -3.13341 -0.00000 -0.00001 -0.00000 -0.00001 -3.13342 D108 -0.00069 -0.00000 -0.00001 -0.00000 -0.00001 -0.00070 D109 -3.14079 0.00000 0.00000 -0.00000 0.00000 -3.14079 D110 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D111 0.01220 -0.00000 -0.00000 -0.00000 -0.00000 0.01220 D112 -3.12774 0.00000 0.00000 -0.00000 -0.00000 -3.12774 D113 -3.14141 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D114 -0.00178 0.00000 0.00000 0.00000 0.00001 -0.00177 D115 -0.00148 -0.00000 -0.00001 -0.00000 -0.00001 -0.00148 D116 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D117 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D118 3.14122 0.00000 0.00001 0.00000 0.00001 3.14123 D119 -3.14015 -0.00000 -0.00001 -0.00000 -0.00001 -3.14016 D120 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D121 3.13449 0.00000 0.00001 -0.00000 0.00001 3.13450 D122 0.00165 0.00000 0.00000 0.00000 0.00001 0.00166 D123 -0.00727 -0.00000 0.00000 -0.00000 -0.00000 -0.00727 D124 -3.14012 -0.00000 -0.00000 0.00000 0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.697261D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003743 7.876426 6.631061 2 9 0 -2.037018 10.799015 2.860025 3 9 0 2.342020 9.517072 -0.057537 4 8 0 1.068425 8.394011 4.422424 5 7 0 1.132570 11.116125 5.112567 6 7 0 2.111712 10.809739 5.992462 7 7 0 2.806435 12.409980 4.556717 8 7 0 -0.505586 7.375480 6.475046 9 7 0 3.789924 4.382574 12.017778 10 6 0 3.088155 11.611665 5.619916 11 6 0 1.571730 12.064861 4.262985 12 6 0 -0.112490 10.386959 5.120479 13 6 0 -0.073888 9.166386 4.164609 14 6 0 -1.363314 8.305017 4.347137 15 6 0 -1.347263 7.085134 3.417956 16 6 0 -1.492532 7.846437 5.774485 17 6 0 -2.215683 7.206359 8.006587 18 6 0 -0.890194 7.013051 7.750642 19 6 0 3.003269 4.831784 11.298665 20 6 0 0.112405 6.461183 8.677387 21 6 0 -0.129338 6.399371 10.052998 22 6 0 0.812297 5.864603 10.914028 23 6 0 2.024261 5.386458 10.408574 24 6 0 2.280192 5.453530 9.037209 25 6 0 1.330355 5.986962 8.182889 26 6 0 0.038756 9.658136 2.727459 27 6 0 1.154977 9.346374 1.957287 28 6 0 1.257092 9.832156 0.665150 29 6 0 0.283148 10.631430 0.093083 30 6 0 -0.835670 10.950819 0.852052 31 6 0 -0.934593 10.461800 2.140568 32 1 0 4.037397 11.627529 6.135786 33 1 0 0.962397 12.462229 3.463906 34 1 0 0.964557 8.014186 5.312960 35 1 0 -2.224912 8.931493 4.106388 36 1 0 -2.763559 6.975264 8.907116 37 1 0 -1.054939 6.790265 10.460641 38 1 0 0.620356 5.822053 11.979916 39 1 0 3.222322 5.085608 8.647569 40 1 0 1.524179 6.036171 7.118580 41 1 0 1.941948 8.734652 2.376175 42 1 0 0.407173 10.991378 -0.920775 43 1 0 -1.632926 11.572229 0.462464 44 1 0 -0.927994 11.056613 4.845695 45 1 0 -0.261608 10.050323 6.145853 46 1 0 -0.449658 6.493853 3.603936 47 1 0 -2.225887 6.459196 3.588454 48 1 0 -1.344620 7.399071 2.372611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867935 0.000000 3 F 8.718156 5.415858 0.000000 4 O 4.661387 4.227163 4.790967 0.000000 5 N 5.469054 3.901383 5.545242 2.808970 0.000000 6 N 5.931274 5.198484 6.190841 3.064181 1.351594 7 N 7.655990 5.378941 5.465888 4.377980 2.187431 8 N 2.552661 5.209054 7.441097 2.779959 4.304919 9 N 9.347601 12.609061 13.201240 9.010415 10.004208 10 C 7.217039 5.877482 6.097336 3.983289 2.080211 11 C 6.639708 4.073540 5.074592 3.708621 1.347127 12 C 4.116306 2.997207 5.795962 2.419438 1.442886 13 C 4.041217 2.867280 4.877100 1.402822 2.481058 14 C 2.844470 2.980839 5.882154 2.434532 3.836359 15 C 3.700556 3.818371 5.621760 2.925349 5.026944 16 C 1.737349 4.184287 7.176858 2.947271 4.245015 17 C 1.721075 6.279028 9.546840 5.004209 5.905287 18 C 2.542827 6.290219 8.813909 4.101253 5.280741 19 C 8.193935 11.498825 12.302540 7.982215 9.014447 20 C 3.987574 7.568256 9.518852 4.770168 5.951232 21 C 4.706756 8.644938 10.865109 6.092338 6.946080 22 C 6.078932 9.865799 11.664297 6.971688 7.831859 23 C 6.763902 10.137571 11.256217 6.767051 7.853144 24 C 6.291260 9.239594 9.961456 5.604556 6.984614 25 C 4.976208 7.926406 9.021627 4.472536 5.981162 26 C 5.260171 2.372344 3.616784 2.351837 3.001816 27 C 6.426497 3.621316 2.344723 2.644123 3.617777 28 C 7.587601 4.074734 1.341128 4.027526 4.630724 29 C 7.819134 3.614861 2.345941 4.936183 5.113870 30 C 6.895605 2.344832 3.602874 4.786481 4.696092 31 C 5.579432 1.358923 4.057138 3.673513 3.678869 32 H 7.993355 6.950940 6.759111 4.712329 3.121944 33 H 6.840375 3.482448 4.793524 4.180956 2.135191 34 H 4.183751 4.773009 5.744415 0.973709 3.112942 35 H 2.844946 2.253079 6.207902 3.351840 4.130096 36 H 2.459718 7.191401 10.625099 6.067075 6.835580 37 H 4.432073 8.648925 11.384501 6.598540 7.218043 38 H 6.779735 10.724001 12.708956 7.995712 8.686198 39 H 7.114693 9.685006 9.807736 5.782443 7.295919 40 H 4.911853 7.314513 8.017618 3.610593 5.475708 41 H 6.580309 4.508644 2.587507 2.250825 3.716765 42 H 8.852542 4.506165 2.581161 5.977738 6.078074 43 H 7.320498 2.551362 4.504916 5.751491 5.429498 44 H 4.196410 2.288925 6.091377 3.354742 2.078626 45 H 3.532784 3.809106 6.748725 2.735428 2.036503 46 H 4.195038 4.648390 5.508149 2.566146 5.113200 47 H 3.445440 4.404578 6.596183 3.910436 5.940466 48 H 4.595101 3.503799 4.897230 3.318799 5.240259 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344798 6.324211 0.000000 9 N 8.968237 11.003360 7.624354 0.000000 10 C 1.317315 1.359067 5.620630 9.679095 0.000000 11 C 2.204088 1.315249 5.585584 11.138884 2.084753 12 C 2.426143 3.595909 3.325414 9.942545 3.463160 13 C 3.289149 4.355561 2.954966 9.974276 4.253919 14 C 4.588740 5.855036 2.475426 10.038933 5.689417 15 C 5.697830 6.848647 3.184105 10.375523 6.709027 16 C 4.671107 6.386704 1.298710 8.881520 5.931571 17 C 5.980585 8.012548 2.301880 7.754402 7.296137 18 C 5.149512 7.279633 1.380733 6.857942 6.443176 19 C 8.042798 10.145030 6.484578 1.156607 8.844330 20 C 5.487803 7.721780 2.463363 5.385441 6.688100 21 C 6.400125 8.657672 3.727746 4.825811 7.561249 22 C 7.096807 9.339912 4.870743 3.504416 8.138543 23 C 6.994402 9.175286 5.082222 2.591310 7.925674 24 C 6.163428 8.291196 4.244895 3.508566 7.088958 25 C 5.354219 7.522173 2.866250 4.830106 6.426194 26 C 4.035292 4.310322 4.421678 11.323111 4.634805 27 C 4.397660 4.343965 5.201157 11.523703 4.720548 28 C 5.483274 4.918327 6.549594 12.845052 5.573971 29 C 6.178844 5.427177 7.207826 13.912011 6.274935 30 C 5.927122 5.396167 6.671586 13.755414 6.210125 31 C 4.923222 4.860912 5.338269 12.523471 5.441558 32 H 2.097042 2.149641 6.231670 9.335334 1.080478 33 H 3.231910 2.144165 6.090726 12.101424 3.144946 34 H 3.097225 4.825704 1.979826 8.131783 4.188765 35 H 5.088358 6.133279 3.314784 10.929822 6.140258 36 H 6.853223 8.915544 3.342690 7.703661 8.157478 37 H 6.793266 9.019296 4.065616 5.629774 7.990228 38 H 7.934151 10.162854 5.829621 3.481335 8.947583 39 H 6.406927 8.399669 4.884739 3.489232 7.195422 40 H 4.939664 6.988044 2.515519 5.645363 5.981484 41 H 4.172809 4.360061 4.963720 10.738534 4.484735 42 H 7.122590 6.145877 8.282875 14.917287 7.095989 43 H 6.721947 6.096938 7.418540 14.650042 6.992101 44 H 3.258195 3.982596 4.047709 10.873837 4.127585 45 H 2.496575 4.184043 2.706044 9.111410 3.733003 46 H 5.558106 6.819860 3.003942 9.655273 6.540054 47 H 6.597062 7.853255 3.483019 10.562000 7.675533 48 H 6.056583 6.863729 4.187422 11.335433 6.923903 11 12 13 14 15 11 C 0.000000 12 C 2.527301 0.000000 13 C 3.334501 1.550799 0.000000 14 C 4.770534 2.548941 1.561375 0.000000 15 C 5.833719 3.914754 2.551585 1.533542 0.000000 16 C 5.428576 2.964201 2.519229 1.504764 2.480708 17 C 7.208612 4.782180 4.815578 3.914736 4.671658 18 C 6.614046 4.348084 4.261789 3.671085 4.357325 19 C 10.191540 8.873437 8.896765 8.913705 9.279563 20 C 7.281331 5.302253 5.264788 4.932397 5.493775 21 C 8.277419 6.342781 6.506349 6.140931 6.780664 22 C 9.124490 7.407574 7.565829 7.335733 7.895854 23 C 9.087029 7.585160 7.594549 7.532242 7.944899 24 C 8.185648 6.738280 6.562715 6.588087 6.884516 25 C 7.236350 5.551587 5.312928 5.228979 5.574962 26 C 3.240397 2.506114 1.523124 2.533789 3.003027 27 C 3.588885 3.563015 2.532740 3.624582 3.675318 28 C 4.245985 4.693988 3.802758 4.770294 4.680463 29 C 4.593827 5.048862 4.341791 5.120548 5.127303 30 C 4.321010 4.365822 3.838951 4.415234 4.667880 31 C 3.654601 3.092139 2.552577 3.115198 3.633715 32 H 3.127004 4.448756 5.181258 6.588326 7.550796 33 H 1.080609 2.864675 3.525259 4.844733 5.852332 34 H 4.228365 2.612878 1.929933 2.537002 3.130286 35 H 4.925140 2.758457 2.164594 1.092145 2.157139 36 H 8.140435 5.745123 5.875944 4.952004 5.669995 37 H 8.551707 6.507053 6.800620 6.305910 7.054914 38 H 9.971399 8.272080 8.529101 8.267973 8.875476 39 H 8.405891 7.187882 6.900339 7.063029 7.226899 40 H 6.670966 5.059688 4.591080 4.600672 4.800013 41 H 3.845439 3.805528 2.729191 3.872213 3.824281 42 H 5.420325 6.093614 5.424310 6.172686 6.096013 43 H 4.995645 5.041200 4.682366 5.083114 5.380572 44 H 2.757669 1.090408 2.183194 2.830079 4.241093 45 H 3.311297 1.089473 2.177594 2.737742 4.172819 46 H 5.962926 4.191642 2.756445 2.160424 1.090824 47 H 6.804437 4.716022 3.505985 2.174094 1.092176 48 H 5.817921 4.242216 2.819471 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432062 0.000000 18 C 2.227676 1.363744 0.000000 19 C 7.734140 6.611645 5.701355 0.000000 20 C 3.594662 2.534809 1.472624 4.228845 0.000000 21 C 4.717836 3.031809 2.501269 3.717828 1.398058 22 C 5.971165 4.407062 3.771528 2.452553 2.418330 23 C 6.316178 5.201799 4.266668 1.434706 2.794143 24 C 5.532162 4.934317 3.760147 2.454301 2.417464 25 C 4.150511 3.753984 2.484056 3.720368 1.397431 26 C 3.861536 6.242027 5.752547 10.273635 6.754819 27 C 4.881609 7.248106 6.571916 10.538455 7.387220 28 C 6.132602 8.535319 7.922272 11.879583 8.767537 29 C 6.571724 8.977684 8.550299 12.907363 9.545176 30 C 5.856535 8.192239 7.943522 12.700856 9.071469 31 C 4.511847 6.830026 6.585497 11.448780 7.735059 32 H 6.708749 7.883378 6.941349 8.596911 6.968244 33 H 5.715854 7.639392 7.176472 11.125300 7.994712 34 H 2.505680 4.245249 3.222525 7.079032 3.802282 35 H 2.120441 4.264706 4.329258 9.791339 5.697325 36 H 3.491108 1.079132 2.201898 6.600781 2.930567 37 H 4.823593 2.746424 2.724127 4.583338 2.156613 38 H 6.860744 5.074127 4.646181 2.668897 3.401941 39 H 6.173057 5.871997 4.629504 2.672212 3.400688 40 H 3.766192 4.018018 2.680111 4.594710 2.145605 41 H 4.912544 7.164015 6.314257 9.796407 6.944146 42 H 7.637148 10.045075 9.628277 13.928209 10.617640 43 H 6.489900 8.735801 8.628748 13.577597 9.831273 44 H 3.389186 5.145273 4.979010 9.790002 6.073077 45 H 2.551510 3.920315 3.492204 8.027704 4.408001 46 H 2.761947 4.796858 4.202239 8.596164 5.104595 47 H 2.690906 4.480876 4.406204 9.457266 5.600433 48 H 3.434350 5.704172 5.410983 10.255220 6.538559 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396653 0.000000 25 C 2.407923 2.782531 2.407444 1.384415 0.000000 26 C 8.019434 9.055892 9.010493 7.906686 6.701302 27 C 8.710616 9.615788 9.373411 8.157551 7.076335 28 C 10.091476 10.999038 10.737182 9.503182 8.444363 29 C 10.829606 11.836195 11.702587 10.525979 9.386835 30 C 10.289411 11.394242 11.422277 10.340482 9.114422 31 C 8.930751 10.057805 10.142673 9.109405 7.852630 32 H 7.748540 8.151331 7.826902 7.044451 6.582910 33 H 9.020325 9.952664 9.971083 9.050975 8.020802 34 H 5.125641 6.001322 5.830369 4.707216 3.532695 35 H 6.794500 8.060671 8.386911 7.530284 6.158574 36 H 2.929815 4.248295 5.263259 5.269916 4.273333 37 H 1.084300 2.132834 3.384503 3.864727 3.394566 38 H 2.146707 1.083867 2.151699 3.398586 3.866356 39 H 3.864561 3.398807 2.151045 1.083879 2.146604 40 H 3.387749 3.865441 3.390614 2.142933 1.082932 41 H 8.287181 9.077898 8.702678 7.433004 6.453043 42 H 11.907899 12.903896 12.743007 11.547182 10.429436 43 H 10.999890 12.156945 12.270447 11.237314 9.979037 44 H 7.031625 8.173754 8.474201 7.697778 6.475983 45 H 5.349086 6.434984 6.719198 5.995931 4.816094 46 H 6.457704 7.444860 7.324595 6.168858 4.938845 47 H 6.796280 7.952870 8.107315 7.141781 5.829124 48 H 7.839940 8.942186 8.942967 7.832066 6.550486 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401613 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716026 2.388276 1.381738 32 H 5.611090 5.565238 6.393850 7.183374 7.219596 33 H 3.042763 3.466344 3.851904 3.895594 3.512718 34 H 3.200702 3.615456 4.999273 5.878895 5.635985 35 H 2.748390 4.026712 4.977717 5.028595 4.074110 36 H 7.296502 8.323293 9.605075 10.016843 9.187266 37 H 8.320033 9.150106 10.514287 11.136933 10.472978 38 H 10.033033 10.637657 12.021243 12.827339 12.339109 39 H 8.129625 8.196824 9.492674 10.610095 10.565892 40 H 5.882776 6.142695 7.491835 8.486117 8.306144 41 H 2.144379 1.081201 2.145029 3.400279 3.866459 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166306 1.083303 44 H 2.716113 3.950518 4.873485 4.922902 3.996111 45 H 3.453904 4.477314 5.691411 6.104955 5.400442 46 H 3.319555 3.663766 4.763793 5.475641 5.252277 47 H 4.012871 4.735688 5.661599 5.993364 5.440154 48 H 2.672643 3.195694 3.950219 4.277151 3.896927 31 32 33 34 35 31 C 0.000000 32 H 6.483932 0.000000 33 H 3.058024 4.158280 0.000000 34 H 4.434146 4.814108 4.817063 0.000000 35 H 2.805568 7.113619 4.799773 3.531285 0.000000 36 H 7.828615 8.693494 8.580097 5.281682 5.211906 37 H 9.094958 8.248356 9.230120 5.663476 6.806630 38 H 10.988989 8.918160 10.804229 7.026537 8.930655 39 H 9.408743 7.054795 9.294738 4.979326 8.067559 40 H 7.100166 6.208497 7.413937 2.736053 5.613544 41 H 3.363486 5.185973 4.004686 3.177903 4.516094 42 H 3.384171 7.961047 4.658015 6.930642 6.036834 43 H 2.129966 8.021359 4.066504 6.552396 4.538956 44 H 2.769758 5.161917 2.731058 3.613371 2.597057 45 H 4.082221 4.579206 3.808979 2.518540 3.043971 46 H 4.256902 7.273140 6.134739 2.689272 3.057135 47 H 4.447994 8.510540 6.798314 3.945991 2.525966 48 H 3.098754 7.810726 5.669993 3.788973 2.475725 36 37 38 39 40 36 H 0.000000 37 H 2.316688 0.000000 38 H 4.714114 2.460131 0.000000 39 H 6.282430 4.948540 4.291516 0.000000 40 H 4.739774 4.288342 4.949276 2.474887 0.000000 41 H 8.239565 8.838583 10.122336 7.367853 5.472361 42 H 11.080170 12.219810 13.899468 11.591220 9.509627 43 H 9.681042 11.097963 13.068799 11.517188 9.215158 44 H 6.043331 7.053045 8.983046 8.205624 6.031915 45 H 4.831182 5.465779 7.258954 6.560849 4.499850 46 H 5.805998 6.889748 8.470732 6.395689 4.056875 47 H 5.370622 6.979088 8.883900 7.560712 5.167566 48 H 6.700206 8.116082 9.932192 8.098405 5.710668 41 42 43 44 45 41 H 0.000000 42 H 4.279980 0.000000 43 H 4.949127 2.532340 0.000000 44 H 4.441464 5.919384 4.469397 0.000000 45 H 4.560386 7.160314 6.041326 1.774007 0.000000 46 H 3.499766 6.436995 6.087600 4.752847 4.375522 47 H 4.900834 6.914248 6.022169 4.939780 4.826476 48 H 3.547579 5.178787 4.598590 4.434787 4.737025 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338054 0.0735402 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1352465447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0941399738 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= 0.000009 -0.000008 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000056 -0.000015 0.000013 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000044 -0.000000436 -0.000000279 2 9 -0.000000085 -0.000000029 -0.000000081 3 9 0.000000345 0.000000327 0.000000184 4 8 -0.000000169 0.000000219 0.000000329 5 7 0.000000079 -0.000000395 0.000000161 6 7 -0.000000234 0.000000571 0.000000326 7 7 0.000000518 -0.000000065 0.000000116 8 7 0.000000294 0.000000284 -0.000000699 9 7 -0.000000368 0.000000189 0.000000087 10 6 -0.000000529 0.000000133 0.000000319 11 6 -0.000000915 0.000000509 0.000000560 12 6 -0.000000029 0.000000137 -0.000000339 13 6 0.000000313 -0.000000142 0.000000103 14 6 -0.000000220 -0.000000284 -0.000000158 15 6 0.000000284 -0.000000291 -0.000000077 16 6 0.000000037 0.000000132 -0.000000690 17 6 -0.000000369 -0.000000007 -0.000000208 18 6 -0.000000383 -0.000000444 0.000000305 19 6 0.000000239 -0.000000142 0.000000253 20 6 -0.000000130 -0.000000218 0.000000129 21 6 -0.000000218 -0.000000193 0.000000119 22 6 -0.000000200 -0.000000089 -0.000000028 23 6 -0.000000346 0.000000131 0.000000153 24 6 0.000000138 -0.000000040 0.000000058 25 6 0.000000196 0.000000021 -0.000000272 26 6 0.000000030 -0.000000102 -0.000000132 27 6 0.000000005 0.000000096 0.000000426 28 6 0.000000352 0.000000320 0.000000120 29 6 0.000000155 0.000000081 0.000000040 30 6 0.000000121 0.000000032 -0.000000115 31 6 0.000000449 -0.000000085 0.000000113 32 1 -0.000000333 0.000000357 0.000000402 33 1 -0.000000299 0.000000132 0.000000061 34 1 0.000000055 0.000000095 -0.000000250 35 1 0.000000190 -0.000000230 -0.000000113 36 1 -0.000000087 -0.000000432 -0.000000238 37 1 -0.000000190 -0.000000194 -0.000000179 38 1 -0.000000282 -0.000000180 -0.000000042 39 1 0.000000111 0.000000121 0.000000111 40 1 0.000000077 0.000000056 -0.000000029 41 1 0.000000232 0.000000311 0.000000083 42 1 0.000000356 0.000000197 0.000000069 43 1 0.000000088 -0.000000011 -0.000000029 44 1 -0.000000121 -0.000000119 -0.000000066 45 1 -0.000000229 -0.000000202 -0.000000028 46 1 0.000000313 0.000000083 -0.000000142 47 1 0.000000372 -0.000000217 -0.000000267 48 1 0.000000343 0.000000012 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000915 RMS 0.000000259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000685 RMS 0.000000124 Search for a local minimum. Step number 42 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 30 40 41 42 DE= -2.08D-10 DEPred=-1.70D-10 R= 1.23D+00 Trust test= 1.23D+00 RLast= 2.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 1 1 0 1 1 0 ITU= 0 0 Eigenvalues --- 0.00223 0.00284 0.00367 0.00434 0.00703 Eigenvalues --- 0.00889 0.01008 0.01159 0.01573 0.01653 Eigenvalues --- 0.01814 0.01902 0.01954 0.02099 0.02130 Eigenvalues --- 0.02141 0.02171 0.02186 0.02213 0.02226 Eigenvalues --- 0.02229 0.02234 0.02257 0.02265 0.02276 Eigenvalues --- 0.02288 0.02311 0.02336 0.02344 0.02497 Eigenvalues --- 0.02565 0.02826 0.03612 0.04120 0.04636 Eigenvalues --- 0.05074 0.05277 0.05459 0.05507 0.05612 Eigenvalues --- 0.05680 0.05959 0.06393 0.07183 0.07347 Eigenvalues --- 0.07758 0.08010 0.08705 0.09620 0.12082 Eigenvalues --- 0.14226 0.15421 0.15665 0.15827 0.15914 Eigenvalues --- 0.15976 0.15996 0.15998 0.16007 0.16009 Eigenvalues --- 0.16020 0.16104 0.16226 0.17993 0.18464 Eigenvalues --- 0.19714 0.20099 0.21576 0.21864 0.22102 Eigenvalues --- 0.22480 0.22611 0.22965 0.23544 0.23837 Eigenvalues --- 0.24126 0.24450 0.24601 0.24733 0.24943 Eigenvalues --- 0.25077 0.25516 0.25635 0.25997 0.26783 Eigenvalues --- 0.27325 0.27670 0.29452 0.30428 0.31213 Eigenvalues --- 0.32291 0.33415 0.33781 0.34572 0.34675 Eigenvalues --- 0.34749 0.35076 0.35229 0.35482 0.35537 Eigenvalues --- 0.35541 0.35586 0.35617 0.35691 0.35901 Eigenvalues --- 0.36017 0.36079 0.36161 0.36835 0.37621 Eigenvalues --- 0.39654 0.40151 0.40987 0.42665 0.42992 Eigenvalues --- 0.43630 0.45039 0.46011 0.46269 0.46879 Eigenvalues --- 0.46932 0.47287 0.47568 0.48092 0.48119 Eigenvalues --- 0.48700 0.48799 0.49881 0.51504 0.52423 Eigenvalues --- 0.53804 0.54212 0.54777 0.56860 0.57838 Eigenvalues --- 0.63264 0.65482 1.30137 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 RFO step: Lambda=-1.60412655D-11. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22898525D-03 Quartic linear search produced a step of -0.09204. Iteration 1 RMS(Cart)= 0.00000937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 -0.00000 0.00000 3.28311 R2 3.25236 0.00000 -0.00000 0.00000 0.00000 3.25236 R3 2.56799 0.00000 -0.00000 0.00000 0.00000 2.56799 R4 2.53436 -0.00000 0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 -0.00000 -0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 -0.00000 0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 -0.00000 0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 -0.00000 -0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 -0.00000 -0.00000 0.00000 0.00000 2.72666 R10 2.48936 -0.00000 -0.00000 -0.00000 -0.00000 2.48936 R11 2.56827 -0.00000 0.00000 -0.00000 0.00000 2.56827 R12 2.48546 0.00000 0.00000 0.00000 0.00000 2.48546 R13 2.45421 0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 -0.00000 -0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 0.00000 -0.00000 0.00000 0.00000 2.04206 R18 2.93059 -0.00000 0.00000 -0.00000 0.00000 2.93059 R19 2.06057 -0.00000 -0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 0.00000 0.00000 -0.00000 0.00000 2.05881 R21 2.95057 -0.00000 0.00000 0.00000 0.00000 2.95057 R22 2.87829 -0.00000 0.00000 -0.00000 -0.00000 2.87829 R23 2.89797 0.00000 0.00000 0.00000 0.00000 2.89797 R24 2.84359 -0.00000 -0.00000 -0.00000 -0.00000 2.84359 R25 2.06386 -0.00000 -0.00000 -0.00000 -0.00000 2.06386 R26 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 0.00000 -0.00000 0.00000 0.00000 2.06258 R29 2.57710 0.00000 -0.00000 0.00000 -0.00000 2.57710 R30 2.03926 0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78286 0.00000 0.00000 0.00000 0.00000 2.78286 R32 2.71120 0.00000 0.00000 0.00000 0.00000 2.71120 R33 2.64195 0.00000 -0.00000 0.00000 0.00000 2.64195 R34 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R35 2.61441 0.00000 -0.00000 0.00000 0.00000 2.61441 R36 2.04903 -0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 0.00000 -0.00000 0.00000 0.00000 2.64086 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63929 0.00000 0.00000 0.00000 0.00000 2.63929 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61617 R41 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 0.00000 0.00000 0.00000 0.00000 2.04644 R43 2.62958 -0.00000 -0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 -0.00000 -0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R46 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 -0.00000 0.00000 -0.00000 2.62515 R49 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 0.00000 -0.00000 0.00000 0.00000 2.61111 R51 2.04715 0.00000 -0.00000 0.00000 0.00000 2.04715 A1 1.55983 0.00000 -0.00000 0.00000 0.00000 1.55983 A2 1.87129 0.00000 0.00000 -0.00000 0.00000 1.87129 A3 1.91139 0.00000 0.00000 0.00000 0.00000 1.91139 A4 2.10248 0.00000 0.00000 0.00000 0.00000 2.10248 A5 2.26616 -0.00000 -0.00000 -0.00000 -0.00000 2.26616 A6 1.78736 0.00000 -0.00000 0.00000 -0.00000 1.78736 A7 1.78767 -0.00000 -0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 0.00000 -0.00000 0.00000 0.00000 1.96260 A9 2.00995 0.00000 0.00000 0.00000 0.00000 2.00995 A10 2.12365 -0.00000 0.00000 0.00000 0.00000 2.12365 A11 2.14956 -0.00000 -0.00000 -0.00000 -0.00000 2.14956 A12 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 -0.00000 -0.00000 -0.00000 -0.00000 2.14303 A14 2.21180 0.00000 0.00000 0.00000 0.00000 2.21180 A15 1.95291 0.00000 -0.00000 0.00000 0.00000 1.95291 A16 1.91093 -0.00000 -0.00000 0.00000 0.00000 1.91093 A17 1.85398 -0.00000 0.00000 -0.00000 -0.00000 1.85398 A18 1.92479 -0.00000 0.00000 0.00000 0.00000 1.92479 A19 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91805 A20 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A21 1.91807 0.00000 -0.00000 -0.00000 -0.00000 1.91807 A22 1.92542 -0.00000 0.00000 0.00000 0.00000 1.92542 A23 1.86601 0.00000 0.00000 0.00000 0.00000 1.86601 A24 1.91940 0.00000 -0.00000 0.00000 0.00000 1.91940 A25 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A26 1.92782 0.00000 0.00000 -0.00000 -0.00000 1.92782 A27 1.93838 0.00000 -0.00000 -0.00000 -0.00000 1.93838 A28 1.92829 -0.00000 -0.00000 -0.00000 -0.00000 1.92829 A29 1.88523 0.00000 -0.00000 0.00000 -0.00000 1.88523 A30 1.91050 0.00000 0.00000 -0.00000 0.00000 1.91050 A31 1.90815 -0.00000 0.00000 0.00000 0.00000 1.90815 A32 1.89248 0.00000 0.00000 0.00000 0.00000 1.89248 A33 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A34 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A35 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.93000 A36 1.90149 0.00000 0.00000 0.00000 0.00000 1.90149 A37 1.89358 0.00000 0.00000 -0.00000 -0.00000 1.89358 A38 1.89263 0.00000 -0.00000 0.00000 0.00000 1.89263 A39 1.98376 -0.00000 0.00000 -0.00000 -0.00000 1.98376 A40 2.13780 0.00000 0.00000 0.00000 0.00000 2.13780 A41 2.16148 -0.00000 -0.00000 -0.00000 -0.00000 2.16148 A42 1.92862 -0.00000 0.00000 -0.00000 0.00000 1.92862 A43 2.11514 0.00000 0.00000 0.00000 0.00000 2.11514 A44 2.23918 -0.00000 -0.00000 -0.00000 -0.00000 2.23918 A45 1.98988 -0.00000 -0.00000 -0.00000 -0.00000 1.98987 A46 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A47 2.21023 0.00000 0.00000 0.00000 0.00000 2.21023 A48 2.11537 0.00000 -0.00000 0.00000 -0.00000 2.11537 A49 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A50 2.07588 -0.00000 0.00000 0.00000 0.00000 2.07588 A51 2.10804 0.00000 0.00000 -0.00000 -0.00000 2.10804 A52 2.09622 -0.00000 -0.00000 -0.00000 -0.00000 2.09622 A53 2.07874 0.00000 0.00000 0.00000 0.00000 2.07874 A54 2.09142 0.00000 -0.00000 -0.00000 -0.00000 2.09142 A55 2.10213 -0.00000 0.00000 0.00000 0.00000 2.10213 A56 2.08960 -0.00000 -0.00000 -0.00000 -0.00000 2.08960 A57 2.09402 -0.00000 -0.00000 -0.00000 -0.00000 2.09402 A58 2.09750 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-0.00000 2.09257 A77 2.12621 0.00000 0.00000 0.00000 0.00000 2.12621 A78 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A79 2.12719 0.00000 0.00000 0.00000 0.00000 2.12719 A80 2.07795 -0.00000 -0.00000 -0.00000 -0.00000 2.07795 A81 2.07980 0.00000 -0.00000 0.00000 0.00000 2.07980 A82 2.05327 -0.00000 -0.00000 -0.00000 -0.00000 2.05327 A83 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A84 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13950 A85 3.14453 0.00000 -0.00000 0.00000 0.00000 3.14453 D1 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D2 3.12333 0.00000 -0.00000 -0.00000 -0.00000 3.12333 D3 0.00786 -0.00000 -0.00000 -0.00000 -0.00000 0.00786 D4 -3.11158 0.00000 -0.00000 0.00000 0.00000 -3.11158 D5 1.15827 0.00000 0.00000 0.00000 0.00001 1.15828 D6 -0.96101 0.00000 0.00000 0.00000 0.00000 -0.96101 D7 -3.05788 -0.00000 0.00000 0.00000 0.00000 -3.05787 D8 0.00897 -0.00000 -0.00000 -0.00000 -0.00000 0.00897 D9 3.07335 -0.00000 -0.00000 0.00000 -0.00000 3.07335 D10 -0.01112 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.331217D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003745 7.876425 6.631061 2 9 0 -2.037016 10.799016 2.860024 3 9 0 2.342027 9.517072 -0.057530 4 8 0 1.068424 8.394013 4.422429 5 7 0 1.132564 11.116128 5.112567 6 7 0 2.111707 10.809747 5.992462 7 7 0 2.806426 12.409985 4.556712 8 7 0 -0.505587 7.375485 6.475046 9 7 0 3.789920 4.382559 12.017774 10 6 0 3.088149 11.611674 5.619913 11 6 0 1.571720 12.064865 4.262984 12 6 0 -0.112494 10.386959 5.120480 13 6 0 -0.073889 9.166386 4.164610 14 6 0 -1.363316 8.305015 4.347136 15 6 0 -1.347259 7.085131 3.417957 16 6 0 -1.492533 7.846438 5.774484 17 6 0 -2.215683 7.206362 8.006588 18 6 0 -0.890194 7.013054 7.750643 19 6 0 3.003268 4.831774 11.298660 20 6 0 0.112407 6.461185 8.677387 21 6 0 -0.129330 6.399386 10.053000 22 6 0 0.812305 5.864613 10.914029 23 6 0 2.024262 5.386454 10.408570 24 6 0 2.280186 5.453513 9.037203 25 6 0 1.330349 5.986950 8.182884 26 6 0 0.038757 9.658134 2.727460 27 6 0 1.154979 9.346372 1.957291 28 6 0 1.257097 9.832155 0.665154 29 6 0 0.283154 10.631430 0.093086 30 6 0 -0.835665 10.950819 0.852053 31 6 0 -0.934590 10.461800 2.140569 32 1 0 4.037391 11.627542 6.135782 33 1 0 0.962384 12.462231 3.463905 34 1 0 0.964552 8.014185 5.312962 35 1 0 -2.224913 8.931490 4.106385 36 1 0 -2.763557 6.975264 8.907118 37 1 0 -1.054923 6.790294 10.460644 38 1 0 0.620370 5.822073 11.979918 39 1 0 3.222311 5.085580 8.647561 40 1 0 1.524169 6.036150 7.118575 41 1 0 1.941950 8.734651 2.376180 42 1 0 0.407183 10.991378 -0.920772 43 1 0 -1.632920 11.572230 0.462464 44 1 0 -0.928000 11.056612 4.845696 45 1 0 -0.261610 10.050322 6.145853 46 1 0 -0.449652 6.493853 3.603940 47 1 0 -2.225881 6.459190 3.588455 48 1 0 -1.344614 7.399067 2.372612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867939 0.000000 3 F 8.718156 5.415858 0.000000 4 O 4.661385 4.227163 4.790966 0.000000 5 N 5.469054 3.901378 5.545240 2.808971 0.000000 6 N 5.931277 5.198480 6.190837 3.064183 1.351594 7 N 7.655990 5.378931 5.465880 4.377981 2.187431 8 N 2.552661 5.209053 7.441092 2.779955 4.304916 9 N 9.347602 12.609064 13.201235 9.010415 10.004218 10 C 7.217041 5.877475 6.097329 3.983290 2.080211 11 C 6.639707 4.073530 5.074591 3.708623 1.347127 12 C 4.116306 2.997204 5.795961 2.419437 1.442886 13 C 4.041217 2.867280 4.877100 1.402822 2.481058 14 C 2.844470 2.980841 5.882154 2.434532 3.836360 15 C 3.700557 3.818377 5.621760 2.925348 5.026944 16 C 1.737349 4.184287 7.176856 2.947269 4.245014 17 C 1.721075 6.279030 9.546838 5.004206 5.905285 18 C 2.542827 6.290220 8.813906 4.101249 5.280740 19 C 8.193936 11.498827 12.302533 7.982213 9.014455 20 C 3.987575 7.568257 9.518846 4.770164 5.951232 21 C 4.706758 8.644936 10.865100 6.092330 6.946072 22 C 6.078934 9.865797 11.664288 6.971681 7.831854 23 C 6.763903 10.137572 11.256209 6.767047 7.853149 24 C 6.291259 9.239598 9.961451 5.604556 6.984627 25 C 4.976208 7.926410 9.021623 4.472537 5.981174 26 C 5.260172 2.372344 3.616784 2.351836 3.001815 27 C 6.426496 3.621316 2.344723 2.644123 3.617777 28 C 7.587602 4.074733 1.341128 4.027525 4.630721 29 C 7.819136 3.614861 2.345941 4.936182 5.113866 30 C 6.895608 2.344832 3.602874 4.786481 4.696087 31 C 5.579434 1.358923 4.057138 3.673512 3.678865 32 H 7.993359 6.950933 6.759102 4.712330 3.121944 33 H 6.840371 3.482435 4.793525 4.180958 2.135190 34 H 4.183748 4.773008 5.744415 0.973709 3.112947 35 H 2.844948 2.253082 6.207901 3.351840 4.130097 36 H 2.459719 7.191404 10.625097 6.067072 6.835579 37 H 4.432076 8.648919 11.384489 6.598528 7.218025 38 H 6.779737 10.723998 12.708945 7.995703 8.686189 39 H 7.114693 9.685012 9.807734 5.782448 7.295940 40 H 4.911851 7.314519 8.017618 3.610599 5.475729 41 H 6.580308 4.508644 2.587507 2.250825 3.716766 42 H 8.852544 4.506165 2.581160 5.977737 6.078069 43 H 7.320500 2.551362 4.504916 5.751490 5.429492 44 H 4.196407 2.288922 6.091378 3.354742 2.078626 45 H 3.532784 3.809105 6.748722 2.735424 2.036503 46 H 4.195039 4.648393 5.508148 2.566142 5.113198 47 H 3.445443 4.404586 6.596183 3.910434 5.940467 48 H 4.595103 3.503805 4.897230 3.318797 5.240258 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344799 6.324210 0.000000 9 N 8.968251 11.003376 7.624357 0.000000 10 C 1.317314 1.359068 5.620631 9.679113 0.000000 11 C 2.204088 1.315250 5.585581 11.138897 2.084753 12 C 2.426144 3.595909 3.325410 9.942552 3.463160 13 C 3.289151 4.355559 2.954963 9.974277 4.253919 14 C 4.588743 5.855036 2.475425 10.038934 5.689419 15 C 5.697833 6.848645 3.184103 10.375517 6.709027 16 C 4.671110 6.386704 1.298710 8.881522 5.931572 17 C 5.980585 8.012548 2.301881 7.754402 7.296138 18 C 5.149514 7.279634 1.380734 6.857943 6.443177 19 C 8.042809 10.145043 6.484580 1.156607 8.844344 20 C 5.487807 7.721783 2.463365 5.385441 6.688104 21 C 6.400117 8.657664 3.727746 4.825811 7.561242 22 C 7.096803 9.339908 4.870743 3.504416 8.138540 23 C 6.994410 9.175294 5.082223 2.591311 7.925684 24 C 6.163447 8.291214 4.244897 3.508567 7.088979 25 C 5.354236 7.522188 2.866252 4.830107 6.426212 26 C 4.035291 4.310318 4.421674 11.323111 4.634802 27 C 4.397659 4.343961 5.201152 11.523701 4.720545 28 C 5.483271 4.918318 6.549590 12.845048 5.573964 29 C 6.178839 5.427165 7.207823 13.912009 6.274926 30 C 5.927117 5.396156 6.671583 13.755414 6.210116 31 C 4.923218 4.860903 5.338266 12.523472 5.441551 32 H 2.097042 2.149640 6.231672 9.335355 1.080478 33 H 3.231910 2.144166 6.090722 12.101435 3.144947 34 H 3.097233 4.825710 1.979819 8.131784 4.188772 35 H 5.088360 6.133278 3.314783 10.929824 6.140259 36 H 6.853225 8.915545 3.342691 7.703659 8.157480 37 H 6.793248 9.019278 4.065614 5.629773 7.990209 38 H 7.934142 10.162845 5.829621 3.481333 8.947574 39 H 6.406956 8.399698 4.884742 3.489234 7.195454 40 H 4.939693 6.988069 2.515522 5.645365 5.981513 41 H 4.172809 4.360059 4.963715 10.738530 4.484733 42 H 7.122584 6.145864 8.282871 14.917285 7.095978 43 H 6.721941 6.096924 7.418537 14.650043 6.992090 44 H 3.258195 3.982596 4.047704 10.873843 4.127585 45 H 2.496576 4.184044 2.706039 9.111416 3.733004 46 H 5.558106 6.819856 3.003939 9.655265 6.540051 47 H 6.597066 7.853254 3.483018 10.561992 7.675534 48 H 6.056584 6.863725 4.187420 11.335427 6.923901 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334501 1.550799 0.000000 14 C 4.770534 2.548942 1.561376 0.000000 15 C 5.833718 3.914754 2.551584 1.533542 0.000000 16 C 5.428574 2.964200 2.519228 1.504763 2.480708 17 C 7.208610 4.782178 4.815576 3.914736 4.671658 18 C 6.614045 4.348082 4.261787 3.671086 4.357324 19 C 10.191549 8.873442 8.896765 8.913706 9.279557 20 C 7.281331 5.302252 5.264786 4.932397 5.493772 21 C 8.277410 6.342774 6.506343 6.140930 6.780663 22 C 9.124485 7.407569 7.565824 7.335732 7.895851 23 C 9.087035 7.585162 7.594548 7.532242 7.944893 24 C 8.185663 6.738288 6.562717 6.588087 6.884508 25 C 7.236362 5.551595 5.312930 5.228979 5.574954 26 C 3.240396 2.506113 1.523124 2.533789 3.003028 27 C 3.588886 3.563014 2.532739 3.624581 3.675317 28 C 4.245982 4.693987 3.802757 4.770294 4.680464 29 C 4.593821 5.048861 4.341791 5.120548 5.127305 30 C 4.321002 4.365820 3.838951 4.415235 4.667884 31 C 3.654594 3.092137 2.552577 3.115199 3.633719 32 H 3.127004 4.448756 5.181258 6.588328 7.550797 33 H 1.080609 2.864673 3.525258 4.844731 5.852330 34 H 4.228371 2.612879 1.929933 2.537001 3.130281 35 H 4.925139 2.758458 2.164594 1.092145 2.157140 36 H 8.140434 5.745122 5.875943 4.952005 5.669996 37 H 8.551688 6.507038 6.800610 6.305908 7.054915 38 H 9.971389 8.272072 8.529095 8.267972 8.875474 39 H 8.405914 7.187896 6.900345 7.063030 7.226889 40 H 6.670987 5.059703 4.591086 4.600673 4.800003 41 H 3.845442 3.805528 2.729191 3.872213 3.824280 42 H 5.420318 6.093612 5.424310 6.172687 6.096016 43 H 4.995634 5.041197 4.682366 5.083115 5.380577 44 H 2.757667 1.090408 2.183194 2.830078 4.241094 45 H 3.311296 1.089473 2.177592 2.737743 4.172818 46 H 5.962924 4.191639 2.756443 2.160423 1.090824 47 H 6.804437 4.716023 3.505985 2.174095 1.092176 48 H 5.817920 4.242216 2.819470 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611646 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228845 0.000000 21 C 4.717836 3.031812 2.501270 3.717828 1.398058 22 C 5.971166 4.407064 3.771529 2.452553 2.418330 23 C 6.316180 5.201800 4.266668 1.434707 2.794143 24 C 5.532164 4.934317 3.760148 2.454301 2.417465 25 C 4.150513 3.753984 2.484056 3.720369 1.397432 26 C 3.861534 6.242025 5.752544 10.273634 6.754816 27 C 4.881607 7.248104 6.571913 10.538451 7.387216 28 C 6.132601 8.535318 7.922269 11.879578 8.767533 29 C 6.571723 8.977684 8.550297 12.907360 9.545173 30 C 5.856534 8.192240 7.943521 12.700855 9.071467 31 C 4.511847 6.830027 6.585496 11.448780 7.735058 32 H 6.708752 7.883381 6.941353 8.596929 6.968250 33 H 5.715850 7.639387 7.176468 11.125307 7.994711 34 H 2.505676 4.245244 3.222520 7.079031 3.802277 35 H 2.120441 4.264708 4.329259 9.791341 5.697326 36 H 3.491109 1.079132 2.201897 6.600780 2.930567 37 H 4.823592 2.746428 2.724126 4.583338 2.156613 38 H 6.860745 5.074131 4.646182 2.668897 3.401941 39 H 6.173060 5.871996 4.629505 2.672213 3.400688 40 H 3.766194 4.018016 2.680112 4.594711 2.145605 41 H 4.912542 7.164013 6.314253 9.796402 6.944140 42 H 7.637148 10.045075 9.628276 13.928205 10.617636 43 H 6.489899 8.735802 8.628748 13.577597 9.831272 44 H 3.389183 5.145269 4.979007 9.790006 6.073076 45 H 2.551508 3.920312 3.492201 8.027708 4.408000 46 H 2.761946 4.796857 4.202236 8.596155 5.104590 47 H 2.690907 4.480878 4.406204 9.457259 5.600430 48 H 3.434349 5.704172 5.410981 10.255213 6.538556 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019428 9.055886 9.010490 7.906687 6.701303 27 C 8.710607 9.615780 9.373406 8.157549 7.076333 28 C 10.091468 10.999030 10.737176 9.503179 8.444361 29 C 10.829600 11.836188 11.702583 10.525977 9.386834 30 C 10.289406 11.394238 11.422275 10.340483 9.114423 31 C 8.930746 10.057801 10.142672 9.109407 7.852631 32 H 7.748534 8.151329 7.826915 7.044476 6.582931 33 H 9.020316 9.952659 9.971087 9.050987 8.020812 34 H 5.125632 6.001315 5.830366 4.707218 3.532696 35 H 6.794501 8.060672 8.386912 7.530285 6.158575 36 H 2.929818 4.248297 5.263258 5.269914 4.273330 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146707 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398807 2.151046 1.083879 2.146604 40 H 3.387750 3.865442 3.390615 2.142933 1.082932 41 H 8.287172 9.077889 8.702671 7.433001 6.453041 42 H 11.907893 12.903889 12.743003 11.547180 10.429434 43 H 10.999885 12.156941 12.270446 11.237315 9.979039 44 H 7.031617 8.173749 8.474203 7.697785 6.475989 45 H 5.349078 6.434979 6.719199 5.995939 4.816101 46 H 6.457701 7.444855 7.324587 6.168847 4.938834 47 H 6.796282 7.952869 8.107308 7.141770 5.829114 48 H 7.839938 8.942183 8.942961 7.832057 6.550478 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611087 5.565234 6.393842 7.183363 7.219586 33 H 3.042761 3.466346 3.851903 3.895588 3.512709 34 H 3.200701 3.615455 4.999272 5.878894 5.635984 35 H 2.748390 4.026711 4.977717 5.028595 4.074111 36 H 7.296501 8.323291 9.605074 10.016844 9.187267 37 H 8.320023 9.150094 10.514275 11.136923 10.472969 38 H 10.033026 10.637647 12.021233 12.827331 12.339103 39 H 8.129629 8.196824 9.492674 10.610097 10.565896 40 H 5.882780 6.142697 7.491837 8.486119 8.306148 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166306 1.083303 44 H 2.716115 3.950519 4.873486 4.922903 3.996111 45 H 3.453903 4.477312 5.691408 6.104953 5.400441 46 H 3.319553 3.663763 4.763792 5.475642 5.252279 47 H 4.012872 4.735687 5.661600 5.993367 5.440159 48 H 2.672643 3.195693 3.950219 4.277154 3.896931 31 32 33 34 35 31 C 0.000000 32 H 6.483925 0.000000 33 H 3.058015 4.158280 0.000000 34 H 4.434145 4.814117 4.817066 0.000000 35 H 2.805569 7.113621 4.799768 3.531284 0.000000 36 H 7.828617 8.693498 8.580094 5.281677 5.211908 37 H 9.094949 8.248338 9.230101 5.663464 6.806630 38 H 10.988984 8.918152 10.804218 7.026529 8.930656 39 H 9.408747 7.054832 9.294758 4.979332 8.067561 40 H 7.100170 6.208529 7.413955 2.736061 5.613545 41 H 3.363486 5.185971 4.004690 3.177903 4.516093 42 H 3.384171 7.961034 4.658009 6.930641 6.036835 43 H 2.129966 8.021348 4.066491 6.552395 4.538957 44 H 2.769758 5.161917 2.731055 3.613371 2.597057 45 H 4.082220 4.579207 3.808977 2.518539 3.043973 46 H 4.256903 7.273138 6.134736 2.689264 3.057135 47 H 4.447999 8.510541 6.798312 3.945985 2.525969 48 H 3.098758 7.810725 5.669990 3.788968 2.475725 36 37 38 39 40 36 H 0.000000 37 H 2.316698 0.000000 38 H 4.714119 2.460132 0.000000 39 H 6.282427 4.948540 4.291517 0.000000 40 H 4.739769 4.288342 4.949276 2.474888 0.000000 41 H 8.239562 8.838571 10.122325 7.367854 5.472363 42 H 11.080171 12.219800 13.899459 11.591221 9.509629 43 H 9.681044 11.097955 13.068793 11.517192 9.215162 44 H 6.043329 7.053030 8.983038 8.205637 6.031927 45 H 4.831181 5.465762 7.258946 6.560863 4.499864 46 H 5.805997 6.889748 8.470728 6.395675 4.056860 47 H 5.370624 6.979095 8.883902 7.560698 5.167551 48 H 6.700207 8.116082 9.932190 8.098395 5.710658 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441466 5.919385 4.469395 0.000000 45 H 4.560384 7.160312 6.041325 1.774007 0.000000 46 H 3.499762 6.436996 6.087603 4.752845 4.375518 47 H 4.900831 6.914252 6.022176 4.939781 4.826477 48 H 3.547577 5.178791 4.598596 4.434788 4.737024 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338053 0.0735402 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1354122014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0943056132 Hartrees. 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-44707.chk" B after Tr= 0.000004 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000263 -0.000000261 2 9 -0.000000030 -0.000000136 -0.000000093 3 9 0.000000353 0.000000337 0.000000189 4 8 0.000000100 0.000000103 0.000000056 5 7 -0.000000246 0.000000141 0.000000239 6 7 -0.000000283 0.000000052 0.000000091 7 7 -0.000000289 0.000000263 0.000000354 8 7 -0.000000044 -0.000000244 0.000000031 9 7 -0.000000172 0.000000151 0.000000123 10 6 -0.000000255 0.000000290 0.000000337 11 6 -0.000000186 0.000000079 0.000000111 12 6 0.000000006 -0.000000092 0.000000060 13 6 0.000000042 0.000000008 0.000000008 14 6 0.000000165 -0.000000066 -0.000000160 15 6 0.000000315 -0.000000054 -0.000000137 16 6 0.000000045 -0.000000224 -0.000000067 17 6 -0.000000055 -0.000000335 -0.000000246 18 6 0.000000059 -0.000000103 -0.000000293 19 6 -0.000000033 -0.000000030 0.000000237 20 6 -0.000000078 -0.000000066 -0.000000086 21 6 -0.000000221 -0.000000192 -0.000000170 22 6 -0.000000319 -0.000000082 -0.000000018 23 6 -0.000000108 0.000000009 0.000000027 24 6 -0.000000003 0.000000102 -0.000000032 25 6 -0.000000068 0.000000058 -0.000000012 26 6 0.000000101 0.000000053 0.000000045 27 6 0.000000243 0.000000213 0.000000046 28 6 0.000000225 0.000000214 0.000000133 29 6 0.000000278 0.000000110 0.000000055 30 6 0.000000156 0.000000029 -0.000000021 31 6 0.000000136 -0.000000003 -0.000000078 32 1 -0.000000323 0.000000288 0.000000381 33 1 -0.000000175 0.000000130 0.000000155 34 1 0.000000055 0.000000065 0.000000016 35 1 0.000000054 -0.000000196 -0.000000216 36 1 -0.000000163 -0.000000362 -0.000000298 37 1 -0.000000266 -0.000000308 -0.000000158 38 1 -0.000000299 -0.000000201 -0.000000025 39 1 0.000000085 0.000000184 0.000000138 40 1 0.000000094 0.000000085 0.000000052 41 1 0.000000212 0.000000227 0.000000135 42 1 0.000000284 0.000000193 0.000000085 43 1 0.000000138 -0.000000030 -0.000000073 44 1 -0.000000158 -0.000000051 -0.000000083 45 1 -0.000000270 -0.000000082 0.000000003 46 1 0.000000323 -0.000000009 -0.000000160 47 1 0.000000332 -0.000000185 -0.000000240 48 1 0.000000306 -0.000000069 -0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000381 RMS 0.000000180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000049 Search for a local minimum. Step number 43 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 30 40 41 42 43 DE= 2.50D-11 DEPred=-1.33D-11 R=-1.88D+00 Trust test=-1.88D+00 RLast= 3.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 1 1 0 1 1 ITU= 0 0 0 Eigenvalues --- 0.00012 0.00120 0.00278 0.00320 0.00480 Eigenvalues --- 0.00884 0.00928 0.01314 0.01416 0.01663 Eigenvalues --- 0.01808 0.01842 0.01941 0.02057 0.02135 Eigenvalues --- 0.02143 0.02161 0.02182 0.02188 0.02219 Eigenvalues --- 0.02223 0.02234 0.02250 0.02260 0.02279 Eigenvalues --- 0.02286 0.02307 0.02336 0.02392 0.02460 Eigenvalues --- 0.02562 0.02842 0.03056 0.03972 0.04351 Eigenvalues --- 0.04549 0.04760 0.05277 0.05323 0.05611 Eigenvalues --- 0.05639 0.05974 0.06383 0.06611 0.07097 Eigenvalues --- 0.07203 0.07927 0.08783 0.09615 0.11420 Eigenvalues --- 0.13413 0.15194 0.15313 0.15834 0.15910 Eigenvalues --- 0.15968 0.15986 0.15996 0.16005 0.16005 Eigenvalues --- 0.16020 0.16130 0.16161 0.17420 0.17870 Eigenvalues --- 0.19088 0.19815 0.20030 0.21946 0.22195 Eigenvalues --- 0.22270 0.22493 0.22961 0.23495 0.23656 Eigenvalues --- 0.23776 0.24266 0.24594 0.24606 0.24848 Eigenvalues --- 0.25053 0.25386 0.25468 0.25811 0.26581 Eigenvalues --- 0.27222 0.28142 0.29587 0.30028 0.30718 Eigenvalues --- 0.32202 0.32876 0.34226 0.34551 0.34723 Eigenvalues --- 0.34764 0.34928 0.35140 0.35460 0.35538 Eigenvalues --- 0.35554 0.35595 0.35615 0.35680 0.35868 Eigenvalues --- 0.35989 0.36057 0.36172 0.36811 0.37916 Eigenvalues --- 0.38720 0.40524 0.41416 0.42839 0.43069 Eigenvalues --- 0.43738 0.44951 0.45321 0.46017 0.46891 Eigenvalues --- 0.46995 0.47147 0.47498 0.47980 0.48149 Eigenvalues --- 0.48443 0.48725 0.49706 0.51510 0.52669 Eigenvalues --- 0.53839 0.54295 0.55887 0.56877 0.58686 Eigenvalues --- 0.64023 0.66052 1.30369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 RFO step: Lambda=-4.67079954D-12. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23211244D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 -0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R4 2.53436 -0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65095 -0.00000 0.00000 -0.00001 -0.00001 2.65094 R6 1.84004 -0.00000 0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 -0.00000 0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 0.00000 0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 -0.00000 0.00000 0.00000 0.00000 2.72666 R10 2.48936 0.00000 0.00000 0.00000 0.00000 2.48937 R11 2.56827 -0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 0.00000 0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 -0.00000 0.00000 -0.00000 -0.00000 2.45421 R14 2.60921 -0.00000 0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 -0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04205 R18 2.93059 -0.00000 0.00000 -0.00001 -0.00001 2.93058 R19 2.06057 0.00000 0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 0.00000 0.00000 -0.00000 -0.00000 2.05880 R21 2.95057 0.00000 0.00000 0.00000 0.00000 2.95057 R22 2.87829 -0.00000 0.00000 -0.00000 -0.00000 2.87828 R23 2.89797 -0.00000 0.00000 0.00000 0.00000 2.89798 R24 2.84359 0.00000 0.00000 0.00001 0.00001 2.84360 R25 2.06386 0.00000 0.00000 -0.00000 -0.00000 2.06385 R26 2.06136 -0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 -0.00000 0.00000 0.00000 0.00000 2.57710 R30 2.03926 0.00000 0.00000 0.00000 0.00000 2.03927 R31 2.78286 -0.00000 0.00000 -0.00000 -0.00000 2.78285 R32 2.71120 0.00000 0.00000 0.00000 0.00000 2.71120 R33 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63929 0.00000 0.00000 -0.00000 -0.00000 2.63929 R40 2.61617 0.00000 0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 0.00000 0.00000 -0.00000 -0.00000 2.04824 R42 2.04644 -0.00000 0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 0.00000 0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 -0.00000 0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 -0.00000 0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 -0.00000 0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R51 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 -0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.87129 -0.00000 0.00000 -0.00000 -0.00000 1.87129 A3 1.91139 0.00000 0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 -0.00000 0.00000 -0.00000 -0.00000 2.10248 A5 2.26616 0.00000 0.00000 0.00001 0.00001 2.26616 A6 1.78736 0.00000 0.00000 0.00000 0.00000 1.78736 A7 1.78766 0.00000 0.00000 0.00000 0.00000 1.78767 A8 1.96260 -0.00000 0.00000 0.00000 0.00000 1.96260 A9 2.00995 -0.00000 0.00000 -0.00000 -0.00000 2.00994 A10 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A11 2.14956 0.00000 0.00000 0.00000 0.00000 2.14957 A12 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92836 A13 2.14303 0.00000 0.00000 0.00000 0.00000 2.14303 A14 2.21180 -0.00000 0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 -0.00000 0.00000 0.00000 0.00000 1.95291 A16 1.91093 0.00000 0.00000 -0.00001 -0.00001 1.91092 A17 1.85398 0.00000 0.00000 0.00001 0.00001 1.85399 A18 1.92479 0.00000 0.00000 -0.00001 -0.00001 1.92478 A19 1.91805 0.00000 0.00000 0.00001 0.00001 1.91806 A20 1.90135 -0.00000 0.00000 0.00000 0.00000 1.90136 A21 1.91807 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D120 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00161 D121 3.13450 0.00000 0.00000 -0.00000 -0.00000 3.13450 D122 0.00165 0.00000 0.00000 -0.00001 -0.00001 0.00165 D123 -0.00727 0.00000 0.00000 -0.00000 -0.00000 -0.00727 D124 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-3.116309D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003731 7.876366 6.631030 2 9 0 -2.036988 10.799076 2.860055 3 9 0 2.341954 9.517006 -0.057596 4 8 0 1.068449 8.394052 4.422410 5 7 0 1.132579 11.116150 5.112568 6 7 0 2.111733 10.809701 5.992427 7 7 0 2.806456 12.410005 4.556754 8 7 0 -0.505556 7.375511 6.475063 9 7 0 3.789851 4.382535 12.017854 10 6 0 3.088184 11.611632 5.619910 11 6 0 1.571730 12.064943 4.263046 12 6 0 -0.112487 10.386989 5.120456 13 6 0 -0.073871 9.166411 4.164602 14 6 0 -1.363290 8.305031 4.347137 15 6 0 -1.347235 7.085147 3.417954 16 6 0 -1.492503 7.846435 5.774483 17 6 0 -2.215682 7.206293 8.006560 18 6 0 -0.890178 7.013047 7.750644 19 6 0 3.003236 4.831749 11.298698 20 6 0 0.112416 6.461191 8.677400 21 6 0 -0.129345 6.399373 10.053008 22 6 0 0.812279 5.864596 10.914046 23 6 0 2.024246 5.386447 10.408601 24 6 0 2.280195 5.453531 9.037240 25 6 0 1.330371 5.986976 8.182914 26 6 0 0.038755 9.658147 2.727449 27 6 0 1.154952 9.346355 1.957257 28 6 0 1.257046 9.832116 0.665111 29 6 0 0.283100 10.631395 0.093055 30 6 0 -0.835692 10.950818 0.852047 31 6 0 -0.934590 10.461825 2.140574 32 1 0 4.037441 11.627445 6.135756 33 1 0 0.962390 12.462370 3.464004 34 1 0 0.964589 8.014229 5.312946 35 1 0 -2.224896 8.931494 4.106395 36 1 0 -2.763570 6.975156 8.907071 37 1 0 -1.054949 6.790269 10.460643 38 1 0 0.620324 5.822034 11.979932 39 1 0 3.222331 5.085612 8.647612 40 1 0 1.524210 6.036197 7.118610 41 1 0 1.941919 8.734623 2.376137 42 1 0 0.407103 10.991321 -0.920813 43 1 0 -1.632943 11.572238 0.462468 44 1 0 -0.927970 11.056648 4.845624 45 1 0 -0.261652 10.050374 6.145830 46 1 0 -0.449537 6.493968 3.603809 47 1 0 -2.225762 6.459106 3.588577 48 1 0 -1.344775 7.399080 2.372608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867965 0.000000 3 F 8.718128 5.415858 0.000000 4 O 4.661400 4.227154 4.790960 0.000000 5 N 5.469094 3.901347 5.545307 2.808958 0.000000 6 N 5.931293 5.198438 6.190867 3.064107 1.351594 7 N 7.656029 5.378925 5.466024 4.377967 2.187431 8 N 2.552657 5.209066 7.441099 2.779982 4.304911 9 N 9.347592 12.609097 13.201351 9.010497 10.004281 10 C 7.217064 5.877452 6.097408 3.983235 2.080214 11 C 6.639757 4.073531 5.074758 3.708656 1.347127 12 C 4.116352 2.997155 5.795979 2.419437 1.442888 13 C 4.041233 2.867275 4.877098 1.402818 2.481057 14 C 2.844462 2.980863 5.882124 2.434532 3.836357 15 C 3.700522 3.818414 5.621699 2.925353 5.026945 16 C 1.737348 4.184309 7.176838 2.947280 4.245023 17 C 1.721076 6.279055 9.546834 5.004240 5.905338 18 C 2.542826 6.290235 8.813915 4.101285 5.280762 19 C 8.193929 11.498850 12.302615 7.982277 9.014503 20 C 3.987571 7.568269 9.518876 4.770209 5.951252 21 C 4.706754 8.644944 10.865140 6.092379 6.946106 22 C 6.078929 9.865810 11.664345 6.971737 7.831894 23 C 6.763896 10.137590 11.256275 6.767106 7.853186 24 C 6.291252 9.239618 9.961510 5.604609 6.984649 25 C 4.976201 7.926427 9.021663 4.472584 5.981184 26 C 5.260172 2.372343 3.616783 2.351829 3.001835 27 C 6.426482 3.621315 2.344723 2.644115 3.617825 28 C 7.587579 4.074733 1.341128 4.027517 4.630778 29 C 7.819115 3.614860 2.345941 4.936172 5.113913 30 C 6.895599 2.344831 3.602873 4.786470 4.696111 31 C 5.579439 1.358923 4.057138 3.673503 3.678869 32 H 7.993372 6.950907 6.759159 4.712250 3.121948 33 H 6.840439 3.482466 4.793749 4.181029 2.135190 34 H 4.183769 4.772999 5.744405 0.973708 3.112922 35 H 2.844936 2.253117 6.207879 3.351840 4.130102 36 H 2.459720 7.191432 10.625095 6.067110 6.835646 37 H 4.432075 8.648923 11.384524 6.598575 7.218063 38 H 6.779735 10.724011 12.709008 7.995763 8.686239 39 H 7.114686 9.685036 9.807801 5.782501 7.295957 40 H 4.911844 7.314536 8.017647 3.610636 5.475719 41 H 6.580287 4.508642 2.587510 2.250816 3.716820 42 H 8.852518 4.506163 2.581162 5.977727 6.078123 43 H 7.320498 2.551363 4.504914 5.751480 5.429508 44 H 4.196505 2.288831 6.091343 3.354730 2.078620 45 H 3.532808 3.809028 6.748758 2.735461 2.036513 46 H 4.195116 4.648347 5.507910 2.566069 5.113121 47 H 3.445342 4.404738 6.596162 3.910386 5.940459 48 H 4.595008 3.503817 4.897292 3.318932 5.240350 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344744 6.324197 0.000000 9 N 8.968295 11.003424 7.624366 0.000000 10 C 1.317316 1.359069 5.620586 9.679146 0.000000 11 C 2.204086 1.315249 5.585599 11.138963 2.084755 12 C 2.426143 3.595912 3.325427 9.942626 3.463163 13 C 3.289105 4.355568 2.954980 9.974336 4.253895 14 C 4.588697 5.855044 2.475436 10.038961 5.689393 15 C 5.697778 6.848659 3.184125 10.375550 6.708996 16 C 4.671077 6.386712 1.298710 8.881528 5.931552 17 C 5.980619 8.012593 2.301879 7.754387 7.296171 18 C 5.149503 7.279643 1.380732 6.857940 6.443166 19 C 8.042835 10.145072 6.484582 1.156607 8.844358 20 C 5.487794 7.721785 2.463363 5.385440 6.688086 21 C 6.400136 8.657680 3.727743 4.825801 7.561250 22 C 7.096829 9.339930 4.870742 3.504401 8.138554 23 C 6.994421 9.175311 5.082223 2.591311 7.925684 24 C 6.163426 8.291214 4.244899 3.508583 7.088949 25 C 5.354198 7.522178 2.866254 4.830118 6.426169 26 C 4.035269 4.310365 4.421687 11.323181 4.634809 27 C 4.397659 4.344053 5.201162 11.523793 4.720582 28 C 5.483288 4.918441 6.549597 12.845147 5.574027 29 C 6.178857 5.427282 7.207829 13.912095 6.274989 30 C 5.927118 5.396232 6.671590 13.755480 6.210152 31 C 4.923197 4.860942 5.338277 12.523529 5.441557 32 H 2.097046 2.149644 6.231604 9.335368 1.080479 33 H 3.231908 2.144161 6.090770 12.101513 3.144946 34 H 3.097143 4.825676 1.979850 8.131857 4.188699 35 H 5.088332 6.133300 3.314785 10.929839 6.140252 36 H 6.853281 8.915606 3.342690 7.703634 8.157535 37 H 6.793280 9.019301 4.065610 5.629758 7.990231 38 H 7.934188 10.162878 5.829620 3.481307 8.947607 39 H 6.406920 8.399690 4.884746 3.489259 7.195409 40 H 4.939616 6.988039 2.515525 5.645380 5.981437 41 H 4.172809 4.360154 4.963720 10.738632 4.484770 42 H 7.122615 6.145999 8.282875 14.917377 7.096058 43 H 6.721942 6.096991 7.418546 14.650101 6.992124 44 H 3.258210 3.982582 4.047750 10.873937 4.127593 45 H 2.496610 4.184053 2.706063 9.111517 3.733031 46 H 5.557981 6.819757 3.004057 9.655397 6.539925 47 H 6.596971 7.853266 3.482917 10.561840 7.675472 48 H 6.056638 6.863860 4.187480 11.335550 6.923994 11 12 13 14 15 11 C 0.000000 12 C 2.527305 0.000000 13 C 3.334544 1.550794 0.000000 14 C 4.770572 2.548938 1.561376 0.000000 15 C 5.833773 3.914752 2.551587 1.533543 0.000000 16 C 5.428607 2.964222 2.519240 1.504767 2.480703 17 C 7.208666 4.782243 4.815605 3.914738 4.671635 18 C 6.614075 4.348124 4.261811 3.671093 4.357328 19 C 10.191600 8.873505 8.896809 8.913722 9.279576 20 C 7.281357 5.302294 5.264814 4.932407 5.493785 21 C 8.277439 6.342825 6.506374 6.140938 6.780669 22 C 9.124521 7.407626 7.565861 7.335743 7.895863 23 C 9.087075 7.585218 7.594587 7.532256 7.944911 24 C 8.185696 6.738333 6.562751 6.588103 6.884533 25 C 7.236387 5.551630 5.312959 5.228993 5.574979 26 C 3.240484 2.506106 1.523121 2.533781 3.003015 27 C 3.589023 3.563026 2.532737 3.624559 3.675274 28 C 4.246136 4.693997 3.802754 4.770269 4.680412 29 C 4.593958 5.048860 4.341786 5.120526 5.127263 30 C 4.321095 4.365804 3.838945 4.415224 4.667865 31 C 3.654656 3.092111 2.552572 3.115199 3.633722 32 H 3.127008 4.448760 5.181218 6.588284 7.550738 33 H 1.080607 2.864681 3.525340 4.844810 5.852437 34 H 4.228380 2.612879 1.929927 2.537002 3.130290 35 H 4.925181 2.758452 2.164597 1.092144 2.157137 36 H 8.140499 5.745198 5.875976 4.952005 5.669966 37 H 8.551715 6.507090 6.800639 6.305912 7.054916 38 H 9.971430 8.272136 8.529135 8.267984 8.875483 39 H 8.405948 7.187937 6.900380 7.063049 7.226921 40 H 6.671003 5.059722 4.591107 4.600688 4.800036 41 H 3.845581 3.805547 2.729187 3.872183 3.824224 42 H 5.420462 6.093614 5.424305 6.172661 6.095966 43 H 4.995706 5.041176 4.682361 5.083110 5.380568 44 H 2.757636 1.090408 2.183179 2.830087 4.241090 45 H 3.311291 1.089473 2.177594 2.737723 4.172813 46 H 5.962875 4.191591 2.756368 2.160424 1.090824 47 H 6.804503 4.716021 3.505986 2.174099 1.092176 48 H 5.818078 4.242265 2.819556 2.172523 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432064 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611637 5.701352 0.000000 20 C 3.594662 2.534806 1.472622 4.228844 0.000000 21 C 4.717835 3.031810 2.501267 3.717830 1.398058 22 C 5.971166 4.407060 3.771526 2.452554 2.418330 23 C 6.316179 5.201791 4.266665 1.434707 2.794141 24 C 5.532163 4.934307 3.760144 2.454301 2.417464 25 C 4.150511 3.753974 2.484052 3.720368 1.397430 26 C 3.861537 6.242042 5.752562 10.273684 6.754841 27 C 4.881597 7.248110 6.571927 10.538517 7.387244 28 C 6.132587 8.535318 7.922279 11.879647 8.767559 29 C 6.571712 8.977683 8.550304 12.907419 9.545194 30 C 5.856532 8.192246 7.943529 12.700901 9.071483 31 C 4.511854 6.830042 6.585510 11.448819 7.735075 32 H 6.708714 7.883403 6.941323 8.596920 6.968210 33 H 5.715914 7.639457 7.176518 11.125370 7.994755 34 H 2.505689 4.245285 3.222561 7.079088 3.802325 35 H 2.120441 4.264702 4.329257 9.791348 5.697325 36 H 3.491110 1.079133 2.201899 6.600767 2.930564 37 H 4.823591 2.746434 2.724127 4.583340 2.156614 38 H 6.860746 5.074129 4.646181 2.668898 3.401942 39 H 6.173060 5.871986 4.629501 2.672210 3.400688 40 H 3.766191 4.018006 2.680107 4.594709 2.145603 41 H 4.912524 7.164014 6.314264 9.796474 6.944170 42 H 7.637133 10.045070 9.628280 13.928270 10.617656 43 H 6.489902 8.735810 8.628757 13.577637 9.831286 44 H 3.389240 5.145382 4.979085 9.790093 6.073149 45 H 2.551518 3.920376 3.492254 8.027801 4.408062 46 H 2.762022 4.796966 4.202362 8.596274 5.104722 47 H 2.690824 4.480732 4.406069 9.457097 5.600286 48 H 3.434342 5.704127 5.411004 10.255315 6.538613 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406330 1.397486 0.000000 24 C 2.780699 2.417882 1.396654 0.000000 25 C 2.407923 2.782532 2.407443 1.384414 0.000000 26 C 8.019456 9.055923 9.010532 7.906726 6.701333 27 C 8.710643 9.615828 9.373460 8.157598 7.076369 28 C 10.091502 10.999077 10.737232 9.503230 8.444396 29 C 10.829625 11.836227 11.702630 10.526021 9.386864 30 C 10.289424 11.394266 11.422311 10.340517 9.114447 31 C 8.930764 10.057827 10.142704 9.109438 7.852655 32 H 7.748529 8.151329 7.826890 7.044411 6.582854 33 H 9.020354 9.952703 9.971141 9.051044 8.020863 34 H 5.125684 6.001371 5.830421 4.707266 3.532742 35 H 6.794496 8.060671 8.386916 7.530292 6.158580 36 H 2.929819 4.248293 5.263248 5.269901 4.273319 37 H 1.084301 2.132835 3.384504 3.864729 3.394566 38 H 2.146709 1.083868 2.151700 3.398588 3.866357 39 H 3.864562 3.398807 2.151044 1.083879 2.146605 40 H 3.387748 3.865441 3.390612 2.142931 1.082931 41 H 8.287212 9.077942 8.702731 7.433054 6.453077 42 H 11.907918 12.903929 12.743053 11.547226 10.429465 43 H 10.999900 12.156964 12.270477 11.237346 9.979061 44 H 7.031704 8.173838 8.474283 7.697850 6.476047 45 H 5.349145 6.435057 6.719283 5.996016 4.816166 46 H 6.457835 7.444989 7.324711 6.168964 4.938958 47 H 6.796131 7.952713 8.107151 7.141622 5.828973 48 H 7.839977 8.942243 8.943052 7.832170 6.550580 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401611 1.384206 0.000000 29 C 2.819033 2.426253 1.383714 0.000000 30 C 2.439833 2.785400 2.380334 1.389171 0.000000 31 C 1.392020 2.375724 2.716025 2.388275 1.381736 32 H 5.611076 5.565246 6.393884 7.183413 7.219614 33 H 3.042906 3.466542 3.852124 3.895793 3.512863 34 H 3.200692 3.615446 4.999261 5.878882 5.635972 35 H 2.748387 4.026696 4.977698 5.028579 4.074106 36 H 7.296520 8.323300 9.605076 10.016844 9.187275 37 H 8.320048 9.150126 10.514304 11.136943 10.472982 38 H 10.033066 10.637701 12.021287 12.827374 12.339134 39 H 8.129672 8.196880 9.492732 10.610148 10.565936 40 H 5.882805 6.142724 7.491863 8.486143 8.306169 41 H 2.144377 1.081200 2.145030 3.400278 3.866457 42 H 3.901647 3.398306 2.140401 1.082983 2.165459 43 H 3.404182 3.867985 3.379515 2.166304 1.083303 44 H 2.716068 3.950485 4.873444 4.922849 3.996044 45 H 3.453898 4.477338 5.691428 6.104951 5.400412 46 H 3.319408 3.663555 4.763570 5.475441 5.252125 47 H 4.012909 4.735677 5.661607 5.993418 5.440254 48 H 2.672724 3.195783 3.950275 4.277172 3.896936 31 32 33 34 35 31 C 0.000000 32 H 6.483921 0.000000 33 H 3.058133 4.158281 0.000000 34 H 4.434135 4.814017 4.817110 0.000000 35 H 2.805576 7.113601 4.799848 3.531283 0.000000 36 H 7.828634 8.693545 8.580167 5.281722 5.211902 37 H 9.094963 8.248355 9.230132 5.663514 6.806620 38 H 10.989012 8.918177 10.804263 7.026588 8.930655 39 H 9.408783 7.054743 9.294820 4.979376 8.067574 40 H 7.100192 6.208412 7.414006 2.736093 5.613553 41 H 3.363484 5.185977 4.004876 3.177890 4.516072 42 H 3.384169 7.961104 4.658213 6.930630 6.036815 43 H 2.129966 8.021378 4.066609 6.552384 4.538958 44 H 2.769684 5.161934 2.731005 3.613376 2.597066 45 H 4.082182 4.579241 3.808962 2.518581 3.043931 46 H 4.256786 7.272985 6.134730 2.689255 3.057128 47 H 4.448100 8.510438 6.798456 3.945909 2.526032 48 H 3.098790 7.810800 5.670190 3.789084 2.475667 36 37 38 39 40 36 H 0.000000 37 H 2.316712 0.000000 38 H 4.714117 2.460134 0.000000 39 H 6.282413 4.948541 4.291517 0.000000 40 H 4.739758 4.288341 4.949276 2.474889 0.000000 41 H 8.239567 8.838606 10.122384 7.367912 5.472388 42 H 11.080165 12.219819 13.899504 11.591276 9.509653 43 H 9.681054 11.097964 13.068819 11.517230 9.215182 44 H 6.043456 7.053124 8.983137 8.205692 6.031963 45 H 4.831254 5.465823 7.259028 6.560938 4.499914 46 H 5.806107 6.889882 8.470863 6.395782 4.056976 47 H 5.370468 6.978951 8.883744 7.560558 5.167425 48 H 6.700143 8.116093 9.932239 8.098535 5.710785 41 42 43 44 45 41 H 0.000000 42 H 4.279980 0.000000 43 H 4.949124 2.532335 0.000000 44 H 4.441445 5.919331 4.469326 0.000000 45 H 4.560429 7.160311 6.041284 1.774008 0.000000 46 H 3.499540 6.436787 6.087471 4.752794 4.375523 47 H 4.900771 6.914300 6.022300 4.939820 4.826435 48 H 3.547682 5.178793 4.598578 4.434787 4.737059 46 47 48 46 H 0.000000 47 H 1.776633 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338061 0.0735396 0.0655823 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1316336930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0905273401 Hartrees. 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-44707.chk" B after Tr= -0.000020 -0.000012 0.000009 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001643 -0.000001818 0.000000121 2 9 -0.000000996 -0.000000664 -0.000000505 3 9 -0.000000143 0.000000255 0.000000374 4 8 0.000000830 -0.000002004 0.000001519 5 7 -0.000000856 0.000000541 0.000003471 6 7 0.000001309 0.000000100 0.000000694 7 7 -0.000001048 0.000003218 0.000004260 8 7 0.000002439 0.000000029 -0.000003574 9 7 0.000000058 -0.000000191 -0.000001544 10 6 -0.000002106 -0.000001874 -0.000002717 11 6 0.000002583 -0.000004137 -0.000003006 12 6 -0.000000171 0.000003973 0.000000351 13 6 -0.000001824 -0.000000688 -0.000001873 14 6 0.000000809 -0.000003372 0.000001492 15 6 0.000000285 0.000000040 -0.000001334 16 6 0.000000507 0.000002886 0.000000239 17 6 -0.000000026 0.000001540 0.000000298 18 6 -0.000002323 -0.000000745 -0.000000181 19 6 -0.000001344 0.000001330 0.000003053 20 6 -0.000000396 -0.000000570 0.000000540 21 6 0.000000424 -0.000000194 0.000000734 22 6 -0.000000169 -0.000000871 -0.000000072 23 6 0.000000468 -0.000000609 -0.000000846 24 6 0.000000034 0.000000433 0.000000883 25 6 0.000001090 -0.000000220 -0.000000103 26 6 0.000001090 0.000000548 -0.000000346 27 6 0.000000025 -0.000000370 0.000000732 28 6 0.000001480 0.000000010 -0.000000647 29 6 -0.000000475 0.000000617 -0.000000184 30 6 0.000000301 0.000000526 -0.000001071 31 6 -0.000000338 0.000000028 -0.000000610 32 1 -0.000001051 0.000000533 0.000000257 33 1 -0.000001489 0.000000411 -0.000000928 34 1 0.000000771 -0.000000242 0.000001410 35 1 -0.000000702 0.000000957 -0.000000083 36 1 0.000000231 -0.000000209 -0.000000646 37 1 -0.000000176 -0.000000323 -0.000000461 38 1 -0.000000142 0.000000045 -0.000000478 39 1 -0.000000050 0.000000009 -0.000000204 40 1 0.000000048 -0.000000015 -0.000000801 41 1 0.000000537 0.000000429 -0.000000090 42 1 0.000000678 0.000000291 -0.000000105 43 1 -0.000000294 0.000000174 -0.000000041 44 1 -0.000000103 0.000000013 0.000001693 45 1 0.000000428 -0.000000454 0.000000400 46 1 0.000000127 -0.000000229 0.000000570 47 1 0.000000383 0.000000659 -0.000000681 48 1 0.000000929 0.000000201 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004260 RMS 0.000001262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004123 RMS 0.000000873 Search for a local minimum. Step number 44 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 30 40 41 42 43 44 DE= 1.03D-09 DEPred=-3.12D-11 R=-3.30D+01 Trust test=-3.30D+01 RLast= 6.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 1 1 0 1 ITU= 1 0 0 0 Eigenvalues --- 0.00071 0.00164 0.00273 0.00282 0.00374 Eigenvalues --- 0.00779 0.00842 0.01030 0.01526 0.01609 Eigenvalues --- 0.01772 0.01892 0.01930 0.02023 0.02110 Eigenvalues --- 0.02136 0.02150 0.02170 0.02198 0.02210 Eigenvalues --- 0.02224 0.02230 0.02250 0.02262 0.02269 Eigenvalues --- 0.02278 0.02289 0.02317 0.02350 0.02412 Eigenvalues --- 0.02541 0.02748 0.02940 0.03787 0.04223 Eigenvalues --- 0.04581 0.04868 0.05226 0.05391 0.05599 Eigenvalues --- 0.05626 0.05819 0.06187 0.06382 0.07100 Eigenvalues --- 0.07524 0.07820 0.08462 0.09651 0.11793 Eigenvalues --- 0.13269 0.15207 0.15433 0.15767 0.15877 Eigenvalues --- 0.15958 0.15990 0.15997 0.16000 0.16008 Eigenvalues --- 0.16017 0.16084 0.16154 0.17302 0.17887 Eigenvalues --- 0.18523 0.19691 0.20105 0.21610 0.22048 Eigenvalues --- 0.22183 0.22564 0.22878 0.23465 0.23615 Eigenvalues --- 0.23834 0.24285 0.24384 0.24720 0.24783 Eigenvalues --- 0.25036 0.25416 0.25624 0.25764 0.26452 Eigenvalues --- 0.26559 0.26861 0.28486 0.29824 0.30840 Eigenvalues --- 0.32012 0.33155 0.33875 0.34573 0.34588 Eigenvalues --- 0.34751 0.35074 0.35132 0.35364 0.35495 Eigenvalues --- 0.35523 0.35547 0.35598 0.35615 0.35890 Eigenvalues --- 0.35907 0.36045 0.36080 0.36311 0.37016 Eigenvalues --- 0.38430 0.39901 0.40735 0.42506 0.43129 Eigenvalues --- 0.43655 0.44550 0.44770 0.46019 0.46396 Eigenvalues --- 0.46725 0.46905 0.47468 0.47801 0.47984 Eigenvalues --- 0.48384 0.48726 0.49548 0.51725 0.52289 Eigenvalues --- 0.52871 0.53761 0.54814 0.56804 0.58102 Eigenvalues --- 0.62572 0.65271 1.30245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 RFO step: Lambda=-8.70157815D-10. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.11190556D-04 Quartic linear search produced a step of -0.96857. Iteration 1 RMS(Cart)= 0.00009710 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 3.28311 0.00000 0.00000 0.00001 0.00001 3.28312 R2 3.25236 -0.00000 -0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 0.00000 -0.00000 -0.00000 -0.00000 2.56799 R4 2.53437 -0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65094 0.00000 0.00001 0.00000 0.00001 2.65095 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55414 -0.00000 0.00000 0.00000 0.00000 2.55415 R8 2.54570 -0.00000 0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 -0.00000 -0.00000 -0.00000 -0.00001 2.72666 R10 2.48937 -0.00000 -0.00000 -0.00000 -0.00000 2.48936 R11 2.56827 -0.00000 -0.00000 -0.00000 -0.00000 2.56826 R12 2.48546 -0.00000 0.00000 0.00000 0.00000 2.48546 R13 2.45421 -0.00000 0.00000 -0.00000 -0.00000 2.45420 R14 2.60921 0.00000 0.00000 0.00000 0.00001 2.60921 R15 2.18567 -0.00000 -0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R17 2.04205 0.00000 0.00000 0.00000 0.00001 2.04206 R18 2.93058 0.00000 0.00001 0.00000 0.00001 2.93059 R19 2.06057 -0.00000 0.00000 0.00000 0.00000 2.06057 R20 2.05880 0.00000 0.00000 -0.00000 0.00000 2.05881 R21 2.95057 -0.00000 -0.00000 0.00000 0.00000 2.95058 R22 2.87828 0.00000 0.00000 0.00000 0.00001 2.87829 R23 2.89798 -0.00000 -0.00000 -0.00000 -0.00001 2.89797 R24 2.84360 -0.00000 -0.00001 0.00000 -0.00000 2.84359 R25 2.06385 0.00000 0.00000 0.00000 0.00000 2.06386 R26 2.06136 0.00000 -0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 0.00000 -0.00000 -0.00000 -0.00000 2.57710 R30 2.03927 -0.00000 -0.00000 -0.00000 -0.00000 2.03926 R31 2.78285 0.00000 0.00000 0.00000 0.00001 2.78286 R32 2.71120 -0.00000 -0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R35 2.61441 -0.00000 -0.00000 -0.00000 -0.00000 2.61440 R36 2.04903 -0.00000 -0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 -0.00000 -0.00000 0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 0.00000 0.00000 -0.00000 -0.00000 2.63929 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61617 R41 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 0.00000 0.00000 0.00000 0.00000 2.04645 R43 2.62958 0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63054 0.00000 0.00000 0.00000 0.00000 2.63054 R45 2.61577 0.00000 0.00000 -0.00000 0.00000 2.61577 R46 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R47 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61110 0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55984 -0.00000 -0.00000 -0.00000 -0.00000 1.55983 A2 1.87129 0.00000 0.00000 0.00000 0.00000 1.87129 A3 1.91139 0.00000 0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 0.00000 0.00000 -0.00000 0.00000 2.10248 A5 2.26616 -0.00000 -0.00001 0.00000 -0.00000 2.26616 A6 1.78736 -0.00000 -0.00000 -0.00000 -0.00001 1.78736 A7 1.78767 -0.00000 -0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 -0.00000 -0.00000 0.00000 -0.00000 1.96260 A9 2.00994 0.00000 0.00000 0.00000 0.00001 2.00995 A10 2.12365 -0.00000 -0.00000 -0.00000 -0.00000 2.12365 A11 2.14957 -0.00000 -0.00000 -0.00000 -0.00001 2.14956 A12 1.92836 -0.00000 -0.00000 0.00000 0.00000 1.92836 A13 2.14303 -0.00000 -0.00000 -0.00000 -0.00000 2.14303 A14 2.21180 0.00000 0.00000 -0.00000 0.00000 2.21180 A15 1.95291 -0.00000 -0.00000 -0.00000 -0.00001 1.95291 A16 1.91092 0.00000 0.00001 0.00001 0.00002 1.91094 A17 1.85399 0.00000 -0.00001 -0.00001 -0.00002 1.85397 A18 1.92478 0.00000 0.00001 0.00000 0.00002 1.92480 A19 1.91806 0.00000 -0.00001 0.00000 -0.00001 1.91806 A20 1.90136 -0.00000 -0.00000 -0.00000 -0.00000 1.90135 A21 1.91808 -0.00000 -0.00001 -0.00000 -0.00001 1.91807 A22 1.92543 -0.00000 -0.00000 0.00000 -0.00000 1.92543 A23 1.86601 0.00000 0.00000 -0.00000 -0.00000 1.86601 A24 1.91940 -0.00000 -0.00000 0.00000 0.00000 1.91940 A25 1.90637 0.00000 0.00000 0.00000 0.00000 1.90638 A26 1.92781 -0.00000 0.00001 0.00000 0.00001 1.92782 A27 1.93838 0.00000 -0.00000 -0.00000 -0.00000 1.93838 A28 1.92830 -0.00000 -0.00001 0.00001 -0.00000 1.92829 A29 1.88524 0.00000 -0.00000 -0.00000 -0.00001 1.88523 A30 1.91049 0.00000 0.00001 0.00000 0.00001 1.91050 A31 1.90815 -0.00000 0.00000 -0.00000 0.00000 1.90815 A32 1.89248 0.00000 0.00000 -0.00000 0.00000 1.89248 A33 1.91398 -0.00000 0.00000 0.00000 0.00000 1.91399 A34 1.93145 -0.00000 -0.00000 -0.00000 -0.00000 1.93145 A35 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.93000 A36 1.90149 0.00000 0.00000 0.00000 0.00000 1.90150 A37 1.89358 0.00000 -0.00000 0.00000 0.00000 1.89358 A38 1.89262 0.00000 0.00000 0.00000 0.00000 1.89263 A39 1.98376 0.00000 0.00000 -0.00000 0.00000 1.98376 A40 2.13779 0.00000 0.00001 -0.00000 0.00001 2.13780 A41 2.16150 -0.00000 -0.00001 0.00000 -0.00001 2.16149 A42 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A43 2.11514 -0.00000 -0.00000 -0.00001 -0.00001 2.11513 A44 2.23918 -0.00000 -0.00000 0.00000 0.00000 2.23918 A45 1.98987 0.00000 0.00000 -0.00000 -0.00000 1.98987 A46 2.08302 -0.00000 -0.00000 -0.00000 -0.00000 2.08302 A47 2.21023 0.00000 0.00000 0.00000 0.00001 2.21023 A48 2.11537 -0.00000 -0.00000 0.00000 0.00000 2.11538 A49 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A50 2.07588 -0.00000 -0.00000 -0.00000 -0.00000 2.07588 A51 2.10804 0.00000 0.00000 0.00000 0.00000 2.10804 A52 2.09622 -0.00000 -0.00000 0.00000 0.00000 2.09622 A53 2.07874 0.00000 0.00000 -0.00000 -0.00000 2.07873 A54 2.09142 0.00000 0.00000 0.00000 0.00000 2.09142 A55 2.10213 -0.00000 -0.00000 -0.00000 -0.00000 2.10213 A56 2.08959 -0.00000 0.00000 0.00000 0.00000 2.08960 A57 2.09402 -0.00000 -0.00000 0.00000 0.00000 2.09402 A58 2.09750 0.00000 0.00000 0.00000 0.00000 2.09751 A59 2.09166 0.00000 -0.00000 -0.00000 -0.00000 2.09166 A60 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A61 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A62 2.10055 -0.00000 -0.00000 -0.00000 -0.00000 2.10055 A63 2.10640 -0.00000 -0.00000 0.00000 0.00000 2.10640 A64 2.08099 0.00000 0.00000 0.00000 0.00000 2.08100 A65 2.09578 0.00000 0.00000 -0.00000 -0.00000 2.09578 A66 2.10508 -0.00000 -0.00000 -0.00000 -0.00000 2.10508 A67 2.13234 0.00000 0.00000 0.00000 0.00000 2.13235 A68 2.04530 -0.00000 -0.00000 -0.00000 -0.00000 2.04530 A69 2.09118 0.00000 0.00000 -0.00000 0.00000 2.09118 A70 2.09001 0.00000 0.00000 -0.00000 0.00000 2.09001 A71 2.10194 -0.00000 -0.00000 0.00000 -0.00000 2.10194 A72 2.07174 -0.00000 -0.00000 -0.00000 -0.00000 2.07174 A73 2.07411 -0.00000 -0.00000 0.00000 0.00000 2.07411 A74 2.13734 0.00000 0.00000 -0.00000 0.00000 2.13734 A75 2.06441 -0.00000 -0.00000 0.00000 0.00000 2.06441 A76 2.09257 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0.00001 3.07335 D10 -0.01108 -0.00000 -0.00003 0.00000 -0.00003 -0.01111 D11 3.13155 -0.00000 -0.00000 0.00001 0.00001 3.13156 D12 -3.06598 -0.00000 -0.00003 -0.00001 -0.00004 -3.06602 D13 0.07665 0.00000 0.00001 -0.00000 0.00000 0.07665 D14 -1.59043 0.00000 -0.00008 -0.00003 -0.00011 -1.59054 D15 2.55331 -0.00000 -0.00010 -0.00003 -0.00014 2.55317 D16 0.50275 -0.00000 -0.00010 -0.00003 -0.00013 0.50262 D17 1.45634 -0.00000 -0.00009 -0.00001 -0.00010 1.45624 D18 -0.68311 -0.00000 -0.00011 -0.00002 -0.00013 -0.68324 D19 -2.73366 -0.00000 -0.00011 -0.00002 -0.00013 -2.73379 D20 -0.00430 0.00000 0.00001 0.00001 0.00002 -0.00428 D21 3.13075 -0.00000 -0.00001 0.00000 -0.00001 3.13074 D22 -0.00205 -0.00000 -0.00003 -0.00001 -0.00004 -0.00209 D23 -3.13699 -0.00000 -0.00001 -0.00000 -0.00001 -3.13699 D24 0.00777 0.00000 0.00003 0.00001 0.00004 0.00781 D25 -3.13491 0.00000 -0.00000 0.00000 0.00000 -3.13491 D26 -0.00635 -0.00000 -0.00001 0.00000 -0.00001 -0.00635 D27 -3.13028 -0.00000 -0.00001 0.00001 0.00000 -3.13028 D28 0.01278 -0.00000 -0.00000 -0.00000 -0.00000 0.01277 D29 -3.13990 0.00000 0.00001 0.00001 0.00002 -3.13988 D30 0.88826 0.00000 0.00004 0.00000 0.00004 0.88830 D31 3.01115 -0.00000 0.00003 0.00001 0.00003 3.01119 D32 -1.15371 -0.00000 0.00004 0.00001 0.00005 -1.15367 D33 3.01979 0.00000 0.00006 0.00001 0.00007 3.01986 D34 -1.14050 -0.00000 0.00005 0.00001 0.00006 -1.14044 D35 0.97782 -0.00000 0.00006 0.00002 0.00008 0.97790 D36 -1.16698 0.00000 0.00006 0.00001 0.00007 -1.16691 D37 0.95591 0.00000 0.00005 0.00002 0.00007 0.95598 D38 3.07423 0.00000 0.00006 0.00002 0.00008 3.07431 D39 -1.01743 -0.00000 0.00000 0.00000 0.00000 -1.01743 D40 1.10608 -0.00000 0.00001 0.00000 0.00001 1.10609 D41 -3.10976 -0.00000 0.00000 0.00001 0.00001 -3.10976 D42 -3.13594 0.00000 0.00001 0.00000 0.00002 -3.13592 D43 -1.01242 0.00000 0.00002 0.00001 0.00002 -1.01240 D44 1.05492 0.00000 0.00001 0.00001 0.00002 1.05494 D45 1.04180 -0.00000 0.00001 -0.00000 0.00001 1.04181 D46 -3.11787 -0.00000 0.00001 0.00000 0.00002 -3.11785 D47 -1.05053 -0.00000 0.00001 0.00000 0.00001 -1.05052 D48 -0.03143 -0.00000 -0.00003 0.00002 -0.00001 -0.03144 D49 -3.13952 -0.00000 -0.00003 0.00002 -0.00001 -3.13953 D50 2.04323 -0.00000 -0.00004 0.00001 -0.00003 2.04320 D51 -1.06486 -0.00000 -0.00003 0.00001 -0.00002 -1.06489 D52 -2.12675 -0.00000 -0.00003 0.00002 -0.00002 -2.12676 D53 1.04835 -0.00000 -0.00003 0.00001 -0.00001 1.04833 D54 0.99074 -0.00000 0.00016 0.00002 0.00019 0.99093 D55 3.08893 -0.00000 0.00017 0.00002 0.00019 3.08912 D56 -1.09672 -0.00000 0.00016 0.00002 0.00019 -1.09653 D57 -1.14314 0.00000 0.00017 0.00002 0.00019 -1.14295 D58 0.95505 0.00000 0.00017 0.00002 0.00019 0.95524 D59 3.05258 0.00000 0.00017 0.00002 0.00019 3.05277 D60 3.06938 -0.00000 0.00016 0.00002 0.00018 3.06956 D61 -1.11561 -0.00000 0.00016 0.00002 0.00018 -1.11543 D62 0.98192 -0.00000 0.00016 0.00002 0.00018 0.98210 D63 2.39224 -0.00000 -0.00003 0.00001 -0.00003 2.39222 D64 -0.76852 -0.00000 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-0.00000 0.00000 3.14122 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00161 0.00000 0.00000 -0.00000 0.00000 0.00162 D121 3.13450 0.00000 0.00000 -0.00001 -0.00000 3.13449 D122 0.00165 0.00000 0.00001 0.00000 0.00001 0.00166 D123 -0.00727 0.00000 0.00000 -0.00000 -0.00000 -0.00727 D124 -3.14012 -0.00000 0.00000 0.00000 0.00001 -3.14011 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000505 0.000006 NO RMS Displacement 0.000097 0.000004 NO Predicted change in Energy=-1.138813D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003754 7.876444 6.631075 2 9 0 -2.036986 10.799077 2.860047 3 9 0 2.341983 9.517005 -0.057562 4 8 0 1.068424 8.394005 4.422414 5 7 0 1.132597 11.116116 5.112545 6 7 0 2.111743 10.809742 5.992443 7 7 0 2.806463 12.409958 4.556668 8 7 0 -0.505599 7.375486 6.475059 9 7 0 3.789932 4.382618 12.017801 10 6 0 3.088188 11.611652 5.619872 11 6 0 1.571755 12.064840 4.262950 12 6 0 -0.112468 10.386960 5.120480 13 6 0 -0.073887 9.166386 4.164609 14 6 0 -1.363321 8.305027 4.347149 15 6 0 -1.347286 7.085144 3.417970 16 6 0 -1.492540 7.846450 5.774498 17 6 0 -2.215699 7.206358 8.006595 18 6 0 -0.890211 7.013046 7.750654 19 6 0 3.003284 4.831812 11.298670 20 6 0 0.112390 6.461174 8.677398 21 6 0 -0.129407 6.399226 10.052994 22 6 0 0.812236 5.864466 10.914021 23 6 0 2.024265 5.386471 10.408581 24 6 0 2.280249 5.453677 9.037233 25 6 0 1.330402 5.987097 8.182915 26 6 0 0.038752 9.658134 2.727458 27 6 0 1.154956 9.346341 1.957275 28 6 0 1.257071 9.832119 0.665136 29 6 0 0.283142 10.631420 0.093079 30 6 0 -0.835659 10.950839 0.852058 31 6 0 -0.934582 10.461824 2.140576 32 1 0 4.037434 11.627520 6.135733 33 1 0 0.962416 12.462203 3.463871 34 1 0 0.964557 8.014172 5.312948 35 1 0 -2.224914 8.931511 4.106402 36 1 0 -2.763580 6.975265 8.907121 37 1 0 -1.055059 6.790001 10.460632 38 1 0 0.620250 5.821811 11.979896 39 1 0 3.222428 5.085870 8.647603 40 1 0 1.524271 6.036407 7.118619 41 1 0 1.941916 8.734600 2.376156 42 1 0 0.407169 10.991365 -0.920780 43 1 0 -1.632900 11.572275 0.462479 44 1 0 -0.927977 11.056618 4.845717 45 1 0 -0.261561 10.050324 6.145858 46 1 0 -0.449693 6.493847 3.603956 47 1 0 -2.225922 6.459223 3.588464 48 1 0 -1.344630 7.399082 2.372625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867964 0.000000 3 F 8.718154 5.415858 0.000000 4 O 4.661403 4.227166 4.790957 0.000000 5 N 5.469077 3.901348 5.545248 2.808966 0.000000 6 N 5.931306 5.198458 6.190859 3.064195 1.351596 7 N 7.656013 5.378891 5.465898 4.377978 2.187432 8 N 2.552661 5.209072 7.441099 2.779978 4.304932 9 N 9.347610 12.609060 13.201245 9.010424 10.004198 10 C 7.217068 5.877442 6.097346 3.983291 2.080210 11 C 6.639726 4.073488 5.074598 3.708612 1.347126 12 C 4.116324 2.997193 5.795971 2.419437 1.442885 13 C 4.041228 2.867284 4.877098 1.402823 2.481055 14 C 2.844472 2.980869 5.882146 2.434536 3.836360 15 C 3.700552 3.818411 5.621741 2.925351 5.026941 16 C 1.737352 4.184310 7.176854 2.947283 4.245025 17 C 1.721075 6.279054 9.546841 5.004230 5.905321 18 C 2.542828 6.290243 8.813916 4.101277 5.280772 19 C 8.193945 11.498823 12.302535 7.982218 9.014438 20 C 3.987578 7.568275 9.518860 4.770191 5.951258 21 C 4.706758 8.645000 10.865158 6.092402 6.946203 22 C 6.078935 9.865847 11.664338 6.971740 7.831958 23 C 6.763911 10.137575 11.256216 6.767059 7.853146 24 C 6.291270 9.239559 9.961412 5.604516 6.984518 25 C 4.976218 7.926372 9.021585 4.472494 5.981064 26 C 5.260179 2.372345 3.616784 2.351834 3.001808 27 C 6.426498 3.621317 2.344723 2.644115 3.617781 28 C 7.587603 4.074734 1.341127 4.027518 4.630723 29 C 7.819142 3.614861 2.345941 4.936177 5.113859 30 C 6.895620 2.344832 3.602874 4.786479 4.696073 31 C 5.579448 1.358923 4.057139 3.673513 3.678848 32 H 7.993389 6.950901 6.759122 4.712335 3.121943 33 H 6.840385 3.482385 4.793526 4.180942 2.135190 34 H 4.183769 4.773016 5.744404 0.973710 3.112949 35 H 2.844949 2.253113 6.207893 3.351843 4.130096 36 H 2.459714 7.191424 10.625100 6.067097 6.835615 37 H 4.432073 8.649032 11.384588 6.598642 7.218250 38 H 6.779735 10.724072 12.709021 7.995785 8.686350 39 H 7.114705 9.684935 9.807652 5.782362 7.295745 40 H 4.911868 7.314439 8.017530 3.610482 5.475507 41 H 6.580305 4.508645 2.587507 2.250814 3.716778 42 H 8.852550 4.506165 2.581161 5.977731 6.078061 43 H 7.320518 2.551363 4.504917 5.751490 5.429472 44 H 4.196410 2.288911 6.091403 3.354745 2.078630 45 H 3.532820 3.809110 6.748725 2.735418 2.036497 46 H 4.195027 4.648430 5.508144 2.566155 5.113204 47 H 3.445435 4.404614 6.596157 3.910444 5.940465 48 H 4.595102 3.503841 4.897196 3.318786 5.240244 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344826 6.324230 0.000000 9 N 8.968232 11.003359 7.624358 0.000000 10 C 1.317313 1.359067 5.620654 9.679095 0.000000 11 C 2.204088 1.315250 5.585594 11.138876 2.084751 12 C 2.426145 3.595910 3.325419 9.942529 3.463158 13 C 3.289160 4.355559 2.954975 9.974275 4.253920 14 C 4.588754 5.855037 2.475427 10.038936 5.689422 15 C 5.697844 6.848643 3.184106 10.375537 6.709030 16 C 4.671130 6.386716 1.298709 8.881525 5.931587 17 C 5.980630 8.012588 2.301879 7.754411 7.296183 18 C 5.149557 7.279671 1.380736 6.857947 6.443219 19 C 8.042794 10.145030 6.484579 1.156607 8.844331 20 C 5.487844 7.721818 2.463366 5.385444 6.688143 21 C 6.400272 8.657819 3.727763 4.825805 7.561407 22 C 7.096929 9.340039 4.870754 3.504409 8.138680 23 C 6.994412 9.175298 5.082223 2.591310 7.925689 24 C 6.163325 8.291092 4.244883 3.508575 7.088849 25 C 5.354117 7.522072 2.866234 4.830113 6.426089 26 C 4.035297 4.310311 4.421687 11.323114 4.634798 27 C 4.397677 4.343970 5.201162 11.523708 4.720555 28 C 5.483285 4.918322 6.549600 12.845056 5.573969 29 C 6.178841 5.427153 7.207836 13.912013 6.274917 30 C 5.927111 5.396130 6.671599 13.755415 6.210096 31 C 4.923212 4.860880 5.338282 12.523472 5.441533 32 H 2.097041 2.149638 6.231700 9.335341 1.080478 33 H 3.231912 2.144165 6.090731 12.101415 3.144945 34 H 3.097250 4.825714 1.979844 8.131789 4.188779 35 H 5.088368 6.133277 3.314784 10.929823 6.140260 36 H 6.853271 8.915588 3.342690 7.703679 8.157529 37 H 6.793501 9.019537 4.065647 5.629762 7.990480 38 H 7.934331 10.163047 5.829637 3.481322 8.947787 39 H 6.406731 8.399467 4.884718 3.489249 7.195207 40 H 4.939445 6.987830 2.515487 5.645372 5.981257 41 H 4.172839 4.360084 4.963721 10.738539 4.484758 42 H 7.122585 6.145850 8.282884 14.917289 7.095967 43 H 6.721927 6.096888 7.418555 14.650042 6.992062 44 H 3.258194 3.982603 4.047702 10.873809 4.127585 45 H 2.496562 4.184037 2.706046 9.111378 3.732991 46 H 5.558127 6.819867 3.003939 9.655284 6.540065 47 H 6.597081 7.853253 3.483028 10.562032 7.675540 48 H 6.056583 6.863709 4.187421 11.335440 6.923889 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334493 1.550799 0.000000 14 C 4.770530 2.548945 1.561377 0.000000 15 C 5.833709 3.914755 2.551584 1.533540 0.000000 16 C 5.428581 2.964207 2.519235 1.504764 2.480707 17 C 7.208643 4.782203 4.815592 3.914737 4.671650 18 C 6.614074 4.348102 4.261804 3.671089 4.357323 19 C 10.191532 8.873422 8.896760 8.913704 9.279569 20 C 7.281357 5.302265 5.264801 4.932401 5.493776 21 C 8.277544 6.342870 6.506407 6.140952 6.780653 22 C 9.124595 7.407641 7.565874 7.335748 7.895845 23 C 9.087033 7.585152 7.594550 7.532243 7.944904 24 C 8.185549 6.738200 6.562670 6.588072 6.884535 25 C 7.236251 5.551502 5.312880 5.228963 5.574982 26 C 3.240382 2.506115 1.523124 2.533793 3.003029 27 C 3.588885 3.563022 2.532739 3.624576 3.675304 28 C 4.245979 4.693994 3.802757 4.770292 4.680453 29 C 4.593805 5.048865 4.341792 5.120552 5.127306 30 C 4.320975 4.365821 3.838953 4.415247 4.667897 31 C 3.654567 3.092136 2.552580 3.115213 3.633734 32 H 3.127002 4.448755 5.181262 6.588335 7.550803 33 H 1.080610 2.864675 3.525247 4.844723 5.852315 34 H 4.228368 2.612882 1.929934 2.537003 3.130280 35 H 4.925134 2.758462 2.164594 1.092146 2.157137 36 H 8.140468 5.745146 5.875957 4.952004 5.669986 37 H 8.551920 6.507212 6.800721 6.305950 7.054899 38 H 9.971561 8.272185 8.529169 8.267996 8.875460 39 H 8.405708 7.187745 6.900256 7.063001 7.226925 40 H 6.670765 5.059524 4.590975 4.600639 4.800052 41 H 3.845453 3.805536 2.729188 3.872201 3.824255 42 H 5.420302 6.093616 5.424311 6.172692 6.096017 43 H 4.995600 5.041196 4.682370 5.083132 5.380599 44 H 2.757678 1.090408 2.183198 2.830079 4.241095 45 H 3.311293 1.089473 2.177594 2.737753 4.172825 46 H 5.962926 4.191646 2.756452 2.160423 1.090824 47 H 6.804427 4.716024 3.505985 2.174092 1.092176 48 H 5.817898 4.242210 2.819461 2.172517 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432064 0.000000 18 C 2.227679 1.363743 0.000000 19 C 7.734142 6.611658 5.701360 0.000000 20 C 3.594665 2.534813 1.472626 4.228848 0.000000 21 C 4.717851 3.031803 2.501273 3.717829 1.398059 22 C 5.971176 4.407062 3.771532 2.452554 2.418331 23 C 6.316181 5.201810 4.266673 1.434707 2.794145 24 C 5.532155 4.934334 3.760151 2.454301 2.417466 25 C 4.150502 3.754001 2.484058 3.720369 1.397432 26 C 3.861542 6.242038 5.752561 10.273632 6.754832 27 C 4.881608 7.248111 6.571926 10.538452 7.387231 28 C 6.132603 8.535325 7.922282 11.879578 8.767548 29 C 6.571729 8.977694 8.550313 12.907359 9.545189 30 C 5.856546 8.192255 7.943539 12.700854 9.071484 31 C 4.511860 6.830043 6.585515 11.448778 7.735075 32 H 6.708770 7.883431 6.941400 8.596920 6.968297 33 H 5.715853 7.639415 7.176493 11.125290 7.994732 34 H 2.505691 4.245272 3.222550 7.079032 3.802304 35 H 2.120442 4.264709 4.329262 9.791339 5.697329 36 H 3.491108 1.079131 2.201898 6.600804 2.930574 37 H 4.823622 2.746404 2.724134 4.583336 2.156615 38 H 6.860759 5.074121 4.646184 2.668898 3.401941 39 H 6.173043 5.872018 4.629506 2.672214 3.400689 40 H 3.766174 4.018043 2.680115 4.594710 2.145606 41 H 4.912537 7.164016 6.314263 9.796403 6.944154 42 H 7.637155 10.045086 9.628291 13.928205 10.617653 43 H 6.489916 8.735821 8.628768 13.577595 9.831291 44 H 3.389180 5.145277 4.979012 9.789976 6.073075 45 H 2.551525 3.920350 3.492225 8.027675 4.408008 46 H 2.761941 4.796841 4.202229 8.596165 5.104588 47 H 2.690909 4.480870 4.406208 9.457291 5.600443 48 H 3.434349 5.704166 5.410980 10.255219 6.538558 21 22 23 24 25 21 C 0.000000 22 C 1.383483 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780697 2.417880 1.396653 0.000000 25 C 2.407922 2.782530 2.407444 1.384415 0.000000 26 C 8.019491 9.055938 9.010495 7.906645 6.701260 27 C 8.710668 9.615831 9.373412 8.157508 7.076291 28 C 10.091529 10.999081 10.737183 9.503139 8.444322 29 C 10.829662 11.836240 11.702589 10.525937 9.386796 30 C 10.289470 11.394290 11.422281 10.340443 9.114385 31 C 8.930810 10.057853 10.142677 9.109366 7.852592 32 H 7.748713 8.151486 7.826926 7.044341 6.582807 33 H 9.020438 9.952759 9.971083 9.050883 8.020710 34 H 5.125705 6.001371 5.830375 4.707173 3.532646 35 H 6.794525 8.060690 8.386912 7.530267 6.158556 36 H 2.929797 4.248291 5.263279 5.269949 4.273364 37 H 1.084300 2.132831 3.384501 3.864726 3.394566 38 H 2.146706 1.083867 2.151699 3.398586 3.866355 39 H 3.864560 3.398807 2.151046 1.083880 2.146603 40 H 3.387749 3.865441 3.390614 2.142932 1.082932 41 H 8.287230 9.077939 8.702678 7.432958 6.452997 42 H 11.907954 12.903941 12.743009 11.547141 10.429397 43 H 10.999950 12.156993 12.270451 11.237276 9.979003 44 H 7.031696 8.173805 8.474182 7.697692 6.475894 45 H 5.349177 6.435047 6.719177 5.995833 4.815991 46 H 6.457680 7.444840 7.324594 6.168877 4.938866 47 H 6.796258 7.952857 8.107336 7.141834 5.829179 48 H 7.839932 8.942178 8.942966 7.832071 6.550493 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401613 1.384207 0.000000 29 C 2.819036 2.426255 1.383716 0.000000 30 C 2.439837 2.785403 2.380335 1.389171 0.000000 31 C 1.392023 2.375726 2.716026 2.388276 1.381738 32 H 5.611086 5.565247 6.393850 7.183356 7.219568 33 H 3.042740 3.466338 3.851893 3.895565 3.512672 34 H 3.200701 3.615448 4.999265 5.878890 5.635985 35 H 2.748390 4.026705 4.977713 5.028598 4.074122 36 H 7.296512 8.323298 9.605080 10.016852 9.187279 37 H 8.320131 9.150198 10.514379 11.137030 10.473079 38 H 10.033102 10.637724 12.021310 12.827409 12.339181 39 H 8.129545 8.196740 9.492591 10.610015 10.565815 40 H 5.882684 6.142600 7.491747 8.486033 8.306064 41 H 2.144379 1.081201 2.145029 3.400280 3.866460 42 H 3.901651 3.398307 2.140401 1.082983 2.165461 43 H 3.404186 3.867989 3.379519 2.166306 1.083304 44 H 2.716127 3.950539 4.873509 4.922924 3.996126 45 H 3.453905 4.477314 5.691412 6.104958 5.400447 46 H 3.319569 3.663766 4.763797 5.475656 5.252303 47 H 4.012868 4.735670 5.661582 5.993359 5.440162 48 H 2.672633 3.195664 3.950195 4.277147 3.896942 31 32 33 34 35 31 C 0.000000 32 H 6.483909 0.000000 33 H 3.057978 4.158278 0.000000 34 H 4.434148 4.814128 4.817060 0.000000 35 H 2.805581 7.113624 4.799760 3.531287 0.000000 36 H 7.828630 8.693552 8.580122 5.281706 5.211906 37 H 9.095060 8.248625 9.230316 5.663576 6.806677 38 H 10.989060 8.918388 10.804377 7.026606 8.930683 39 H 9.408667 7.054566 9.294569 4.979243 8.067527 40 H 7.100083 6.208268 7.413752 2.735924 5.613508 41 H 3.363487 5.186001 4.004693 3.177891 4.516082 42 H 3.384171 7.961024 4.657986 6.930637 6.036838 43 H 2.129967 8.021319 4.066447 6.552399 4.538974 44 H 2.769767 5.161916 2.731072 3.613374 2.597058 45 H 4.082226 4.579193 3.808980 2.518536 3.043990 46 H 4.256928 7.273157 6.134733 2.689265 3.057134 47 H 4.448006 8.510553 6.798293 3.945994 2.525959 48 H 3.098770 7.810716 5.669963 3.788955 2.475726 36 37 38 39 40 36 H 0.000000 37 H 2.316627 0.000000 38 H 4.714096 2.460126 0.000000 39 H 6.282472 4.948539 4.291517 0.000000 40 H 4.739816 4.288345 4.949275 2.474884 0.000000 41 H 8.239566 8.838669 10.122399 7.367766 5.472259 42 H 11.080178 12.219906 13.899538 11.591140 9.509546 43 H 9.681059 11.098067 13.068872 11.517114 9.215083 44 H 6.043333 7.053186 8.983135 8.205488 6.031759 45 H 4.831217 5.465951 7.259058 6.560694 4.499666 46 H 5.805980 6.889716 8.470702 6.395721 4.056926 47 H 5.370614 6.979042 8.883869 7.560788 5.167661 48 H 6.700199 8.116075 9.932179 8.098414 5.710686 41 42 43 44 45 41 H 0.000000 42 H 4.279980 0.000000 43 H 4.949128 2.532340 0.000000 44 H 4.441485 5.919406 4.469407 0.000000 45 H 4.560382 7.160316 6.041332 1.774008 0.000000 46 H 3.499751 6.437012 6.087633 4.752852 4.375522 47 H 4.900807 6.914244 6.022188 4.939776 4.826488 48 H 3.547536 5.178786 4.598619 4.434789 4.737025 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338052 0.0735402 0.0655824 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1338742333 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0927676593 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000089 -0.000030 0.000051 Rot= 1.000000 0.000002 -0.000001 0.000002 Ang= 0.00 deg. B after Tr= -0.000082 -0.000013 0.000038 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000492 -0.000000824 -0.000001233 2 9 -0.000000373 -0.000000903 -0.000000034 3 9 0.000000481 0.000000420 0.000000093 4 8 -0.000000815 -0.000001034 0.000002030 5 7 0.000000798 0.000001155 0.000001619 6 7 -0.000001432 -0.000001338 -0.000001926 7 7 -0.000000320 -0.000001174 -0.000000752 8 7 0.000000753 -0.000000125 -0.000000128 9 7 0.000000391 -0.000000062 -0.000000306 10 6 0.000000785 0.000002126 0.000002134 11 6 -0.000001185 0.000001472 -0.000000802 12 6 0.000000092 -0.000000826 0.000000406 13 6 -0.000000443 0.000000206 0.000000422 14 6 0.000000470 0.000001426 -0.000000397 15 6 0.000000180 -0.000000570 -0.000000093 16 6 -0.000000635 0.000000329 0.000000512 17 6 -0.000000710 0.000000300 -0.000000309 18 6 0.000001099 -0.000000390 -0.000000653 19 6 -0.000001233 0.000000202 0.000001299 20 6 0.000000107 0.000000271 -0.000000454 21 6 -0.000000569 -0.000000073 -0.000000716 22 6 0.000000192 0.000000012 0.000000387 23 6 0.000000443 -0.000000049 -0.000000780 24 6 -0.000000096 -0.000000085 -0.000000127 25 6 -0.000000278 -0.000000080 -0.000000403 26 6 -0.000000449 0.000000064 -0.000000227 27 6 -0.000000138 0.000000173 0.000000017 28 6 -0.000000019 0.000000274 0.000000165 29 6 0.000000522 0.000000045 -0.000000062 30 6 0.000000046 0.000000108 0.000000286 31 6 0.000000824 0.000000085 0.000000381 32 1 -0.000000135 0.000000232 0.000000595 33 1 0.000000205 -0.000000219 0.000000683 34 1 -0.000000113 0.000000785 -0.000001006 35 1 0.000000350 -0.000000033 -0.000000175 36 1 -0.000000227 -0.000000446 -0.000000007 37 1 -0.000000229 -0.000000206 -0.000000094 38 1 -0.000000246 -0.000000247 0.000000131 39 1 0.000000038 0.000000154 0.000000266 40 1 -0.000000064 0.000000041 0.000000444 41 1 0.000000190 0.000000343 -0.000000080 42 1 0.000000300 0.000000063 0.000000112 43 1 0.000000261 -0.000000241 0.000000064 44 1 0.000000419 -0.000000217 -0.000000300 45 1 -0.000000846 -0.000000587 -0.000000084 46 1 0.000000382 -0.000000067 -0.000000242 47 1 0.000000430 -0.000000370 -0.000000301 48 1 0.000000304 -0.000000121 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002134 RMS 0.000000642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002157 RMS 0.000000456 Search for a local minimum. Step number 45 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 30 40 41 42 43 44 45 DE= -8.33D-10 DEPred=-1.14D-09 R= 7.32D-01 Trust test= 7.32D-01 RLast= 7.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 1 1 0 ITU= 1 1 0 0 0 Eigenvalues --- 0.00130 0.00259 0.00292 0.00324 0.00408 Eigenvalues --- 0.00759 0.00848 0.01073 0.01525 0.01598 Eigenvalues --- 0.01766 0.01883 0.01934 0.02023 0.02117 Eigenvalues --- 0.02136 0.02159 0.02171 0.02196 0.02211 Eigenvalues --- 0.02225 0.02235 0.02254 0.02261 0.02275 Eigenvalues --- 0.02281 0.02291 0.02317 0.02351 0.02431 Eigenvalues --- 0.02542 0.02676 0.03514 0.03721 0.04308 Eigenvalues --- 0.04628 0.05217 0.05249 0.05390 0.05597 Eigenvalues --- 0.05614 0.05857 0.06339 0.07024 0.07138 Eigenvalues --- 0.07758 0.07965 0.08312 0.09643 0.11949 Eigenvalues --- 0.13437 0.15190 0.15333 0.15723 0.15871 Eigenvalues --- 0.15955 0.15990 0.15996 0.16002 0.16009 Eigenvalues --- 0.16019 0.16083 0.16149 0.17739 0.17908 Eigenvalues --- 0.18760 0.19758 0.20528 0.21822 0.22065 Eigenvalues --- 0.22193 0.22536 0.22899 0.23496 0.23673 Eigenvalues --- 0.23868 0.24195 0.24438 0.24690 0.24830 Eigenvalues --- 0.25032 0.25444 0.25748 0.25769 0.26507 Eigenvalues --- 0.26770 0.27365 0.28532 0.30017 0.31044 Eigenvalues --- 0.31907 0.33268 0.33934 0.34566 0.34697 Eigenvalues --- 0.34752 0.35082 0.35166 0.35346 0.35495 Eigenvalues --- 0.35542 0.35554 0.35600 0.35616 0.35912 Eigenvalues --- 0.36024 0.36076 0.36109 0.36837 0.37788 Eigenvalues --- 0.39250 0.39751 0.40554 0.42488 0.43169 Eigenvalues --- 0.43550 0.44676 0.44719 0.46050 0.46510 Eigenvalues --- 0.46882 0.46987 0.47462 0.47743 0.47916 Eigenvalues --- 0.48333 0.48752 0.49564 0.51747 0.52343 Eigenvalues --- 0.53364 0.53769 0.54980 0.56795 0.58022 Eigenvalues --- 0.62240 0.65282 1.30197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 RFO step: Lambda=-2.14781931D-10. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=T Rises=F RFO-DIIS coefs: 0.75071 0.24929 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00007661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 -0.00000 -0.00000 -0.00001 3.28311 R2 3.25236 0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R4 2.53436 0.00000 0.00000 0.00000 0.00000 2.53436 R5 2.65095 -0.00000 -0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 -0.00000 -0.00000 -0.00000 -0.00000 1.84004 R7 2.55415 -0.00000 -0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 0.00000 0.00000 -0.00000 0.00000 2.72666 R10 2.48936 0.00000 0.00000 0.00000 0.00000 2.48936 R11 2.56826 0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 0.00000 -0.00000 -0.00000 -0.00000 2.48546 R13 2.45420 0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 -0.00000 -0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 0.00000 0.00000 -0.00000 0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R18 2.93059 -0.00000 -0.00000 0.00000 -0.00000 2.93058 R19 2.06057 -0.00000 -0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 0.00000 -0.00000 0.00000 0.00000 2.05881 R21 2.95058 -0.00000 -0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 -0.00000 -0.00000 0.00000 -0.00000 2.87829 R23 2.89797 0.00000 0.00000 0.00000 0.00000 2.89797 R24 2.84359 -0.00000 0.00000 -0.00000 -0.00000 2.84359 R25 2.06386 -0.00000 -0.00000 -0.00000 -0.00000 2.06386 R26 2.06136 0.00000 0.00000 -0.00000 0.00000 2.06136 R27 2.06391 0.00000 0.00000 -0.00000 0.00000 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 0.00000 0.00000 0.00000 0.00000 2.57710 R30 2.03926 0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78286 -0.00000 -0.00000 -0.00000 -0.00000 2.78286 R32 2.71120 0.00000 0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 -0.00000 -0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 -0.00000 -0.00000 0.00000 -0.00000 2.64076 R35 2.61440 0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 0.00000 0.00000 -0.00000 0.00000 2.04821 R39 2.63929 0.00000 0.00000 0.00000 0.00000 2.63929 R40 2.61617 0.00000 -0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 -0.00000 -0.00000 -0.00000 -0.00000 2.04824 R42 2.04645 -0.00000 -0.00000 0.00000 -0.00000 2.04644 R43 2.62958 -0.00000 -0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 -0.00000 -0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 -0.00000 -0.00000 0.00000 -0.00000 2.61577 R46 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 -0.00000 -0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 0.00000 0.00000 0.00000 0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 -0.00000 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1.90149 A37 1.89358 -0.00000 -0.00000 -0.00000 -0.00000 1.89358 A38 1.89263 -0.00000 -0.00000 0.00000 -0.00000 1.89263 A39 1.98376 0.00000 -0.00000 0.00000 0.00000 1.98376 A40 2.13780 0.00000 -0.00000 0.00000 0.00000 2.13780 A41 2.16149 -0.00000 0.00000 -0.00001 -0.00000 2.16148 A42 1.92862 0.00000 -0.00000 -0.00000 -0.00000 1.92862 A43 2.11513 0.00000 0.00000 0.00000 0.00000 2.11514 A44 2.23918 -0.00000 -0.00000 -0.00000 -0.00000 2.23918 A45 1.98987 -0.00000 0.00000 0.00000 0.00000 1.98988 A46 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A47 2.21023 0.00000 -0.00000 -0.00000 -0.00000 2.21023 A48 2.11538 -0.00000 -0.00000 -0.00000 -0.00000 2.11537 A49 2.09193 0.00000 -0.00000 -0.00000 -0.00000 2.09193 A50 2.07588 0.00000 0.00000 0.00000 0.00000 2.07588 A51 2.10804 -0.00000 -0.00000 -0.00000 -0.00000 2.10804 A52 2.09622 0.00000 -0.00000 -0.00000 -0.00000 2.09622 A53 2.07873 -0.00000 0.00000 0.00000 0.00000 2.07874 A54 2.09142 -0.00000 -0.00000 -0.00000 -0.00000 2.09142 A55 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A56 2.08960 -0.00000 -0.00000 0.00000 -0.00000 2.08960 A57 2.09402 -0.00000 -0.00000 -0.00000 -0.00000 2.09402 A58 2.09751 0.00000 -0.00000 -0.00000 -0.00000 2.09750 A59 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A60 2.09290 -0.00000 -0.00000 -0.00000 -0.00000 2.09290 A61 2.08973 -0.00000 -0.00000 -0.00000 -0.00000 2.08973 A62 2.10055 0.00000 0.00000 0.00000 0.00000 2.10055 A63 2.10640 0.00000 -0.00000 -0.00000 -0.00000 2.10640 A64 2.08100 -0.00000 -0.00000 -0.00000 -0.00000 2.08099 A65 2.09578 0.00000 0.00000 0.00000 0.00000 2.09578 A66 2.10508 0.00000 0.00000 0.00000 0.00000 2.10508 A67 2.13235 -0.00000 -0.00000 -0.00000 -0.00000 2.13234 A68 2.04530 0.00000 0.00000 -0.00000 -0.00000 2.04530 A69 2.09118 -0.00000 -0.00000 0.00000 0.00000 2.09118 A70 2.09001 0.00000 -0.00000 0.00000 0.00000 2.09001 A71 2.10194 -0.00000 0.00000 -0.00000 -0.00000 2.10194 A72 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 A73 2.07411 -0.00000 -0.00000 -0.00000 -0.00000 2.07411 A74 2.13734 -0.00000 -0.00000 0.00000 0.00000 2.13734 A75 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 A76 2.09257 0.00000 0.00000 -0.00000 0.00000 2.09257 A77 2.12621 0.00000 -0.00000 0.00000 -0.00000 2.12621 A78 2.07805 -0.00000 0.00000 0.00000 0.00000 2.07805 A79 2.12719 0.00000 -0.00000 0.00000 -0.00000 2.12719 A80 2.07795 -0.00000 0.00000 -0.00000 0.00000 2.07795 A81 2.07980 -0.00000 0.00000 -0.00000 -0.00000 2.07980 A82 2.05327 0.00000 0.00000 -0.00000 -0.00000 2.05327 A83 2.15009 0.00000 -0.00000 0.00000 0.00000 2.15009 A84 3.13948 0.00000 -0.00000 0.00002 0.00002 3.13950 A85 3.14453 -0.00000 -0.00000 0.00000 -0.00000 3.14453 D1 -0.00089 0.00000 -0.00000 0.00001 0.00000 -0.00088 D2 3.12332 0.00000 -0.00000 0.00001 0.00001 3.12333 D3 0.00786 -0.00000 0.00000 -0.00001 -0.00000 0.00786 D4 -3.11158 -0.00000 0.00000 0.00000 0.00001 -3.11158 D5 1.15828 -0.00000 -0.00000 -0.00001 -0.00001 1.15827 D6 -0.96100 -0.00000 -0.00000 -0.00000 -0.00001 -0.96101 D7 -3.05787 0.00000 -0.00000 -0.00001 -0.00001 -3.05787 D8 0.00896 0.00000 -0.00000 0.00001 0.00001 0.00897 D9 3.07335 0.00000 -0.00000 -0.00001 -0.00001 3.07334 D10 -0.01111 0.00000 0.00001 -0.00001 -0.00001 -0.01112 D11 3.13156 -0.00000 -0.00000 -0.00000 -0.00001 3.13155 D12 -3.06602 0.00000 0.00001 0.00001 0.00002 -3.06600 D13 0.07665 -0.00000 -0.00000 0.00002 0.00002 0.07667 D14 -1.59054 0.00000 0.00003 0.00002 0.00005 -1.59049 D15 2.55317 0.00000 0.00003 0.00003 0.00006 2.55323 D16 0.50262 0.00000 0.00003 0.00003 0.00006 0.50268 D17 1.45624 0.00000 0.00003 -0.00000 0.00002 1.45626 D18 -0.68324 0.00000 0.00003 -0.00000 0.00003 -0.68320 D19 -2.73379 -0.00000 0.00003 -0.00000 0.00003 -2.73376 D20 -0.00428 -0.00000 -0.00001 -0.00001 -0.00002 -0.00429 D21 3.13074 -0.00000 0.00000 -0.00001 -0.00000 3.13073 D22 -0.00209 0.00000 0.00001 0.00000 0.00001 -0.00208 D23 -3.13699 0.00000 0.00000 -0.00000 0.00000 -3.13699 D24 0.00781 -0.00000 -0.00001 0.00001 -0.00000 0.00781 D25 -3.13491 -0.00000 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-1.01240 0.00000 -0.00001 0.00000 -0.00000 -1.01240 D44 1.05494 -0.00000 -0.00000 0.00000 -0.00000 1.05493 D45 1.04181 0.00000 -0.00000 0.00001 0.00000 1.04181 D46 -3.11785 0.00000 -0.00000 0.00000 -0.00000 -3.11785 D47 -1.05052 -0.00000 -0.00000 0.00000 -0.00000 -1.05052 D48 -0.03144 -0.00000 0.00000 -0.00003 -0.00002 -0.03146 D49 -3.13953 -0.00000 0.00000 -0.00003 -0.00002 -3.13955 D50 2.04320 -0.00000 0.00001 -0.00002 -0.00002 2.04318 D51 -1.06489 -0.00000 0.00001 -0.00002 -0.00002 -1.06490 D52 -2.12676 -0.00000 0.00000 -0.00002 -0.00002 -2.12678 D53 1.04833 -0.00000 0.00000 -0.00002 -0.00002 1.04831 D54 0.99093 -0.00000 -0.00005 0.00003 -0.00002 0.99091 D55 3.08912 -0.00000 -0.00005 0.00003 -0.00002 3.08910 D56 -1.09653 -0.00000 -0.00005 0.00003 -0.00002 -1.09655 D57 -1.14295 0.00000 -0.00005 0.00004 -0.00001 -1.14296 D58 0.95524 0.00000 -0.00005 0.00004 -0.00001 0.95523 D59 3.05277 0.00000 -0.00005 0.00004 -0.00001 3.05276 D60 3.06956 -0.00000 -0.00004 0.00003 -0.00001 3.06955 D61 -1.11543 -0.00000 -0.00005 0.00003 -0.00001 -1.11545 D62 0.98210 -0.00000 -0.00004 0.00003 -0.00001 0.98208 D63 2.39222 -0.00000 0.00001 -0.00002 -0.00001 2.39220 D64 -0.76855 -0.00000 0.00001 -0.00001 -0.00001 -0.76856 D65 -1.75106 -0.00000 0.00001 -0.00003 -0.00002 -1.75108 D66 1.37135 0.00000 0.00001 -0.00002 -0.00001 1.37134 D67 0.32931 0.00000 0.00000 -0.00002 -0.00002 0.32929 D68 -2.83146 0.00000 0.00001 -0.00001 -0.00001 -2.83147 D69 -0.01316 0.00000 -0.00000 0.00001 0.00000 -0.01316 D70 3.14044 0.00000 0.00000 0.00001 0.00001 3.14045 D71 3.10429 -0.00000 -0.00000 -0.00001 -0.00001 3.10428 D72 -0.02529 -0.00000 0.00000 -0.00000 -0.00000 -0.02529 D73 2.85381 -0.00000 -0.00003 -0.00007 -0.00010 2.85371 D74 -0.28873 -0.00000 -0.00004 -0.00007 -0.00011 -0.28884 D75 -0.30037 -0.00000 -0.00004 -0.00007 -0.00011 -0.30048 D76 2.84027 -0.00000 -0.00005 -0.00007 -0.00012 2.84015 D77 3.12812 -0.00000 -0.00001 -0.00000 -0.00001 3.12811 D78 -0.03431 -0.00000 -0.00001 -0.00001 -0.00002 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-0.00177 D115 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D116 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D117 -0.00055 0.00000 -0.00000 0.00000 0.00000 -0.00055 D118 3.14122 0.00000 -0.00000 0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D120 0.00162 0.00000 -0.00000 0.00000 0.00000 0.00162 D121 3.13449 0.00000 0.00000 0.00000 0.00000 3.13450 D122 0.00166 -0.00000 -0.00000 -0.00000 -0.00000 0.00165 D123 -0.00727 0.00000 0.00000 0.00000 0.00000 -0.00727 D124 -3.14011 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000477 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-2.643880D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003742 7.876440 6.631064 2 9 0 -2.037022 10.799011 2.860018 3 9 0 2.342026 9.517077 -0.057532 4 8 0 1.068421 8.394016 4.422427 5 7 0 1.132564 11.116123 5.112575 6 7 0 2.111708 10.809716 5.992462 7 7 0 2.806441 12.409965 4.556732 8 7 0 -0.505587 7.375486 6.475044 9 7 0 3.789926 4.382570 12.017771 10 6 0 3.088158 11.611635 5.619920 11 6 0 1.571731 12.064864 4.263003 12 6 0 -0.112499 10.386962 5.120475 13 6 0 -0.073892 9.166388 4.164607 14 6 0 -1.363317 8.305017 4.347134 15 6 0 -1.347258 7.085130 3.417959 16 6 0 -1.492533 7.846442 5.774483 17 6 0 -2.215681 7.206374 8.006590 18 6 0 -0.890194 7.013060 7.750643 19 6 0 3.003272 4.831782 11.298657 20 6 0 0.112407 6.461190 8.677386 21 6 0 -0.129339 6.399367 10.052996 22 6 0 0.812297 5.864595 10.914024 23 6 0 2.024264 5.386460 10.408568 24 6 0 2.280198 5.453544 9.037205 25 6 0 1.330360 5.986980 8.182887 26 6 0 0.038754 9.658136 2.727457 27 6 0 1.154978 9.346377 1.957289 28 6 0 1.257094 9.832157 0.665151 29 6 0 0.283147 10.631425 0.093080 30 6 0 -0.835674 10.950810 0.852046 31 6 0 -0.934596 10.461796 2.140563 32 1 0 4.037402 11.627483 6.135786 33 1 0 0.962397 12.462250 3.463933 34 1 0 0.964551 8.014189 5.312961 35 1 0 -2.224916 8.931488 4.106381 36 1 0 -2.763555 6.975283 8.907122 37 1 0 -1.054942 6.790254 10.460641 38 1 0 0.620354 5.822036 11.979911 39 1 0 3.222331 5.085630 8.647564 40 1 0 1.524187 6.036198 7.118579 41 1 0 1.941951 8.734661 2.376181 42 1 0 0.407173 10.991371 -0.920779 43 1 0 -1.632931 11.572218 0.462455 44 1 0 -0.927996 11.056619 4.845678 45 1 0 -0.261633 10.050331 6.145848 46 1 0 -0.449651 6.493854 3.603944 47 1 0 -2.225879 6.459188 3.588458 48 1 0 -1.344613 7.399062 2.372613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867932 0.000000 3 F 8.718157 5.415858 0.000000 4 O 4.661381 4.227162 4.790968 0.000000 5 N 5.469039 3.901391 5.545246 2.808965 0.000000 6 N 5.931252 5.198488 6.190831 3.064158 1.351595 7 N 7.655974 5.378955 5.465887 4.377968 2.187431 8 N 2.552660 5.209053 7.441094 2.779954 4.304907 9 N 9.347602 12.609063 13.201232 9.010413 10.004201 10 C 7.217018 5.877490 6.097323 3.983265 2.080211 11 C 6.639697 4.073555 5.074603 3.708620 1.347127 12 C 4.116295 2.997206 5.795961 2.419438 1.442886 13 C 4.041213 2.867280 4.877100 1.402821 2.481057 14 C 2.844470 2.980839 5.882155 2.434531 3.836358 15 C 3.700562 3.818375 5.621764 2.925345 5.026942 16 C 1.737349 4.184285 7.176857 2.947266 4.245005 17 C 1.721075 6.279026 9.546838 5.004203 5.905269 18 C 2.542827 6.290219 8.813906 4.101247 5.280726 19 C 8.193936 11.498827 12.302531 7.982212 9.014438 20 C 3.987575 7.568257 9.518847 4.770163 5.951218 21 C 4.706757 8.644944 10.865107 6.092337 6.946074 22 C 6.078933 9.865805 11.664294 6.971686 7.831853 23 C 6.763903 10.137572 11.256209 6.767046 7.853133 24 C 6.291261 9.239591 9.961444 5.604547 6.984596 25 C 4.976209 7.926401 9.021616 4.472526 5.981141 26 C 5.260169 2.372344 3.616784 2.351837 3.001822 27 C 6.426496 3.621316 2.344723 2.644124 3.617780 28 C 7.587600 4.074733 1.341128 4.027527 4.630730 29 C 7.819132 3.614861 2.345941 4.936183 5.113881 30 C 6.895602 2.344832 3.602874 4.786481 4.696105 31 C 5.579429 1.358923 4.057138 3.673512 3.678879 32 H 7.993332 6.950947 6.759091 4.712299 3.121944 33 H 6.840368 3.482469 4.793551 4.180966 2.135190 34 H 4.183745 4.773008 5.744416 0.973709 3.112936 35 H 2.844946 2.253079 6.207902 3.351840 4.130100 36 H 2.459718 7.191398 10.625098 6.067069 6.835560 37 H 4.432074 8.648935 11.384504 6.598541 7.218042 38 H 6.779736 10.724010 12.708955 7.995712 8.686197 39 H 7.114694 9.684999 9.807720 5.782433 7.295897 40 H 4.911853 7.314502 8.017603 3.610577 5.475678 41 H 6.580309 4.508644 2.587507 2.250826 3.716762 42 H 8.852540 4.506165 2.581161 5.977738 6.078085 43 H 7.320494 2.551362 4.504916 5.751491 5.429512 44 H 4.196411 2.288918 6.091363 3.354740 2.078625 45 H 3.532761 3.809096 6.748728 2.735435 2.036504 46 H 4.195042 4.648392 5.508153 2.566140 5.113193 47 H 3.445450 4.404583 6.596187 3.910431 5.940464 48 H 4.595107 3.503804 4.897234 3.318795 5.240261 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344773 6.324195 0.000000 9 N 8.968220 11.003337 7.624355 0.000000 10 C 1.317314 1.359068 5.620605 9.679068 0.000000 11 C 2.204087 1.315249 5.585575 11.138872 2.084753 12 C 2.426144 3.595909 3.325412 9.942552 3.463159 13 C 3.289137 4.355556 2.954964 9.974276 4.253907 14 C 4.588727 5.855034 2.475425 10.038933 5.689406 15 C 5.697811 6.848642 3.184099 10.375512 6.709009 16 C 4.671087 6.386693 1.298710 8.881521 5.931551 17 C 5.980558 8.012527 2.301880 7.754402 7.296110 18 C 5.149486 7.279613 1.380734 6.857943 6.443147 19 C 8.042778 10.145006 6.484579 1.156607 8.844301 20 C 5.487777 7.721758 2.463364 5.385441 6.688069 21 C 6.400110 8.657657 3.727749 4.825810 7.561229 22 C 7.096792 9.339895 4.870745 3.504415 8.138522 23 C 6.994379 9.175261 5.082222 2.591310 7.925643 24 C 6.163394 8.291162 4.244894 3.508567 7.088915 25 C 5.354180 7.522138 2.866248 4.830107 6.426149 26 C 4.035285 4.310325 4.421675 11.323110 4.634799 27 C 4.397648 4.343962 5.201154 11.523699 4.720535 28 C 5.483268 4.918330 6.549591 12.845046 5.573964 29 C 6.178845 5.427192 7.207823 13.912008 6.274940 30 C 5.927128 5.396187 6.671583 13.755413 6.210135 31 C 4.923224 4.860925 5.338266 12.523471 5.441563 32 H 2.097042 2.149641 6.231640 9.335297 1.080478 33 H 3.231910 2.144165 6.090726 12.101417 3.144947 34 H 3.097201 4.825690 1.979820 8.131782 4.188740 35 H 5.088353 6.133284 3.314785 10.929824 6.140256 36 H 6.853197 8.915521 3.342691 7.703662 8.157450 37 H 6.793259 9.019289 4.065620 5.629772 7.990217 38 H 7.934144 10.162843 5.829624 3.481333 8.947570 39 H 6.406887 8.399628 4.884737 3.489233 7.195371 40 H 4.939614 6.988000 2.515514 5.645364 5.981428 41 H 4.172788 4.360047 4.963717 10.738527 4.484709 42 H 7.122593 6.145895 8.282871 14.917283 7.095996 43 H 6.721957 6.096962 7.418537 14.650042 6.992116 44 H 3.258201 3.982594 4.047716 10.873851 4.127589 45 H 2.496585 4.184046 2.706045 9.111428 3.733011 46 H 5.558079 6.819847 3.003934 9.655258 6.540026 47 H 6.597043 7.853251 3.483014 10.561987 7.675515 48 H 6.056567 6.863729 4.187417 11.335422 6.923888 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334504 1.550798 0.000000 14 C 4.770539 2.548941 1.561376 0.000000 15 C 5.833725 3.914753 2.551584 1.533541 0.000000 16 C 5.428570 2.964197 2.519227 1.504764 2.480707 17 C 7.208597 4.782173 4.815574 3.914736 4.671659 18 C 6.614033 4.348080 4.261786 3.671086 4.357321 19 C 10.191527 8.873443 8.896764 8.913705 9.279552 20 C 7.281317 5.302253 5.264787 4.932397 5.493769 21 C 8.277411 6.342789 6.506351 6.140934 6.780658 22 C 9.124482 7.407581 7.565831 7.335735 7.895846 23 C 9.087015 7.585163 7.594548 7.532242 7.944889 24 C 8.185627 6.738277 6.562709 6.588085 6.884506 25 C 7.236327 5.551581 5.312921 5.228976 5.574954 26 C 3.240410 2.506113 1.523124 2.533790 3.003029 27 C 3.588896 3.563013 2.532740 3.624583 3.675321 28 C 4.246000 4.693987 3.802758 4.770295 4.680466 29 C 4.593850 5.048862 4.341791 5.120547 5.127305 30 C 4.321035 4.365822 3.838951 4.415232 4.667882 31 C 3.654621 3.092138 2.552577 3.115197 3.633718 32 H 3.127004 4.448756 5.181242 6.588310 7.550770 33 H 1.080609 2.864674 3.525272 4.844747 5.852353 34 H 4.228362 2.612879 1.929933 2.537001 3.130279 35 H 4.925150 2.758459 2.164596 1.092145 2.157139 36 H 8.140417 5.745115 5.875940 4.952004 5.669997 37 H 8.551704 6.507064 6.800626 6.305915 7.054911 38 H 9.971394 8.272091 8.529106 8.267977 8.875468 39 H 8.405865 7.187876 6.900331 7.063025 7.226888 40 H 6.670936 5.059675 4.591067 4.600666 4.800005 41 H 3.845441 3.805525 2.729191 3.872215 3.824285 42 H 5.420349 6.093614 5.424310 6.172685 6.096015 43 H 4.995670 5.041200 4.682366 5.083112 5.380574 44 H 2.757663 1.090408 2.183192 2.830083 4.241096 45 H 3.311295 1.089473 2.177594 2.737737 4.172814 46 H 5.962927 4.191638 2.756443 2.160423 1.090824 47 H 6.804444 4.716022 3.505985 2.174094 1.092176 48 H 5.817932 4.242216 2.819471 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734141 6.611646 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228845 0.000000 21 C 4.717839 3.031809 2.501270 3.717828 1.398058 22 C 5.971168 4.407062 3.771529 2.452553 2.418330 23 C 6.316179 5.201800 4.266669 1.434706 2.794143 24 C 5.532161 4.934319 3.760148 2.454301 2.417465 25 C 4.150510 3.753986 2.484056 3.720369 1.397432 26 C 3.861534 6.242024 5.752544 10.273633 6.754817 27 C 4.881608 7.248104 6.571913 10.538450 7.387217 28 C 6.132601 8.535317 7.922269 11.879577 8.767533 29 C 6.571721 8.977682 8.550296 12.907359 9.545173 30 C 5.856532 8.192236 7.943519 12.700855 9.071467 31 C 4.511845 6.830024 6.585495 11.448779 7.735058 32 H 6.708726 7.883348 6.941316 8.596873 6.968207 33 H 5.715856 7.639381 7.176465 11.125292 7.994705 34 H 2.505674 4.245242 3.222519 7.079029 3.802277 35 H 2.120442 4.264708 4.329260 9.791342 5.697327 36 H 3.491108 1.079132 2.201898 6.600783 2.930568 37 H 4.823597 2.746423 2.724128 4.583337 2.156614 38 H 6.860747 5.074127 4.646182 2.668896 3.401941 39 H 6.173056 5.871999 4.629504 2.672212 3.400688 40 H 3.766189 4.018021 2.680111 4.594710 2.145605 41 H 4.912543 7.164013 6.314253 9.796400 6.944141 42 H 7.637146 10.045073 9.628275 13.928205 10.617636 43 H 6.489897 8.735798 8.628746 13.577597 9.831272 44 H 3.389192 5.145278 4.979018 9.790016 6.073088 45 H 2.551500 3.920300 3.492201 8.027720 4.408006 46 H 2.761945 4.796858 4.202233 8.596149 5.104585 47 H 2.690906 4.480880 4.406202 9.457254 5.600427 48 H 3.434349 5.704173 5.410979 10.255208 6.538553 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396653 0.000000 25 C 2.407923 2.782531 2.407444 1.384415 0.000000 26 C 8.019436 9.055893 9.010490 7.906679 6.701294 27 C 8.710616 9.615787 9.373405 8.157541 7.076325 28 C 10.091476 10.999036 10.737176 9.503172 8.444353 29 C 10.829608 11.836195 11.702583 10.525970 9.386826 30 C 10.289414 11.394245 11.422275 10.340475 9.114414 31 C 8.930754 10.057809 10.142672 9.109399 7.852622 32 H 7.748515 8.151303 7.826862 7.044397 6.582855 33 H 9.020322 9.952660 9.971074 9.050962 8.020789 34 H 5.125640 6.001320 5.830366 4.707209 3.532686 35 H 6.794506 8.060676 8.386913 7.530283 6.158572 36 H 2.929813 4.248295 5.263261 5.269920 4.273336 37 H 1.084300 2.132834 3.384503 3.864727 3.394566 38 H 2.146707 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398807 2.151045 1.083879 2.146604 40 H 3.387749 3.865442 3.390614 2.142933 1.082932 41 H 8.287180 9.077895 8.702671 7.432993 6.453033 42 H 11.907901 12.903896 12.743003 11.547172 10.429426 43 H 10.999894 12.156949 12.270446 11.237307 9.979030 44 H 7.031645 8.173773 8.474214 7.697783 6.475985 45 H 5.349098 6.434999 6.719211 5.995940 4.816097 46 H 6.457693 7.444847 7.324581 6.168844 4.938833 47 H 6.796272 7.952860 8.107304 7.141771 5.829116 48 H 7.839934 8.942179 8.942957 7.832054 6.550476 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611080 5.565218 6.393837 7.183374 7.219603 33 H 3.042789 3.466371 3.851936 3.895632 3.512757 34 H 3.200702 3.615456 4.999273 5.878894 5.635985 35 H 2.748391 4.026713 4.977717 5.028594 4.074108 36 H 7.296499 8.323291 9.605073 10.016841 9.187263 37 H 8.320039 9.150110 10.514291 11.136939 10.472985 38 H 10.033037 10.637658 12.021244 12.827342 12.339114 39 H 8.129615 8.196810 9.492660 10.610082 10.565882 40 H 5.882763 6.142680 7.491821 8.486102 8.306130 41 H 2.144379 1.081201 2.145029 3.400279 3.866459 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867987 3.379518 2.166306 1.083303 44 H 2.716104 3.950506 4.873472 4.922890 3.996100 45 H 3.453903 4.477317 5.691412 6.104954 5.400439 46 H 3.319556 3.663768 4.763796 5.475642 5.252278 47 H 4.012873 4.735691 5.661603 5.993366 5.440156 48 H 2.672645 3.195697 3.950222 4.277153 3.896929 31 32 33 34 35 31 C 0.000000 32 H 6.483934 0.000000 33 H 3.058056 4.158280 0.000000 34 H 4.434146 4.814078 4.817069 0.000000 35 H 2.805567 7.113614 4.799790 3.531285 0.000000 36 H 7.828613 8.693463 8.580083 5.281675 5.211907 37 H 9.094965 8.248341 9.230120 5.663477 6.806639 38 H 10.988995 8.918141 10.804227 7.026538 8.930662 39 H 9.408733 7.054730 9.294722 4.979318 8.067556 40 H 7.100153 6.208430 7.413919 2.736037 5.613538 41 H 3.363486 5.185940 4.004703 3.177904 4.516096 42 H 3.384171 7.961050 4.658053 6.930642 6.036833 43 H 2.129966 8.021373 4.066541 6.552396 4.538954 44 H 2.769748 5.161923 2.731044 3.613374 2.597064 45 H 4.082217 4.579216 3.808973 2.518551 3.043964 46 H 4.256903 7.273103 6.134756 2.689261 3.057135 47 H 4.447997 8.510514 6.798335 3.945983 2.525968 48 H 3.098757 7.810704 5.670021 3.788966 2.475725 36 37 38 39 40 36 H 0.000000 37 H 2.316683 0.000000 38 H 4.714113 2.460131 0.000000 39 H 6.282435 4.948540 4.291516 0.000000 40 H 4.739778 4.288342 4.949276 2.474887 0.000000 41 H 8.239563 8.838585 10.122334 7.367839 5.472346 42 H 11.080167 12.219815 13.899471 11.591207 9.509613 43 H 9.681039 11.097972 13.068806 11.517178 9.215145 44 H 6.043336 7.053070 8.983070 8.205624 6.031908 45 H 4.831166 5.465791 7.258972 6.560856 4.499846 46 H 5.805998 6.889740 8.470719 6.395674 4.056864 47 H 5.370627 6.979083 8.883890 7.560702 5.167560 48 H 6.700208 8.116080 9.932184 8.098392 5.710657 41 42 43 44 45 41 H 0.000000 42 H 4.279980 0.000000 43 H 4.949127 2.532339 0.000000 44 H 4.441453 5.919372 4.469387 0.000000 45 H 4.560391 7.160313 6.041321 1.774007 0.000000 46 H 3.499769 6.436997 6.087601 4.752846 4.375518 47 H 4.900837 6.914250 6.022172 4.939785 4.826470 48 H 3.547582 5.178790 4.598593 4.434788 4.737022 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338057 0.0735403 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1363370291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0952304427 Hartrees. 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-44707.chk" B after Tr= 0.000083 0.000023 -0.000042 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000508 -0.000000306 2 9 -0.000000060 -0.000000178 -0.000000151 3 9 0.000000255 0.000000366 0.000000244 4 8 0.000000516 0.000000078 -0.000000334 5 7 0.000000571 -0.000000208 0.000000083 6 7 -0.000000732 0.000000113 0.000000307 7 7 -0.000000062 -0.000000106 0.000000253 8 7 0.000000153 -0.000000104 -0.000000308 9 7 -0.000000274 0.000000106 0.000000090 10 6 -0.000000337 0.000000568 0.000000245 11 6 -0.000000673 0.000000533 0.000000258 12 6 -0.000000177 0.000000579 0.000000017 13 6 -0.000000376 -0.000000302 -0.000000229 14 6 0.000000293 -0.000000170 0.000000147 15 6 0.000000171 -0.000000282 -0.000000298 16 6 -0.000000355 0.000000020 -0.000000218 17 6 -0.000000003 -0.000000106 -0.000000470 18 6 -0.000000380 -0.000000321 0.000000419 19 6 0.000000184 -0.000000005 0.000000336 20 6 -0.000000036 -0.000000010 -0.000000213 21 6 -0.000000207 -0.000000135 -0.000000105 22 6 -0.000000333 -0.000000047 0.000000038 23 6 -0.000000203 -0.000000015 -0.000000002 24 6 0.000000067 0.000000022 0.000000024 25 6 -0.000000084 0.000000005 -0.000000098 26 6 0.000000254 -0.000000035 0.000000162 27 6 0.000000120 0.000000125 0.000000333 28 6 0.000000429 0.000000163 -0.000000082 29 6 0.000000174 0.000000170 0.000000036 30 6 0.000000219 0.000000149 -0.000000164 31 6 0.000000076 0.000000126 0.000000066 32 1 -0.000000333 0.000000267 0.000000403 33 1 -0.000000193 0.000000016 0.000000108 34 1 0.000000015 0.000000043 0.000000238 35 1 0.000000132 -0.000000155 -0.000000119 36 1 -0.000000096 -0.000000397 -0.000000266 37 1 -0.000000243 -0.000000275 -0.000000178 38 1 -0.000000273 -0.000000183 -0.000000035 39 1 0.000000100 0.000000155 0.000000120 40 1 0.000000106 0.000000027 0.000000024 41 1 0.000000281 0.000000201 0.000000084 42 1 0.000000382 0.000000153 0.000000065 43 1 0.000000089 -0.000000049 -0.000000011 44 1 -0.000000084 -0.000000003 0.000000179 45 1 -0.000000130 -0.000000220 -0.000000068 46 1 0.000000364 0.000000022 -0.000000140 47 1 0.000000371 -0.000000159 -0.000000276 48 1 0.000000318 -0.000000037 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000732 RMS 0.000000244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000439 RMS 0.000000092 Search for a local minimum. Step number 46 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 30 40 41 42 43 44 45 46 DE= -1.75D-10 DEPred=-2.64D-10 R= 6.62D-01 Trust test= 6.62D-01 RLast= 2.76D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 1 1 ITU= 0 1 1 0 0 0 Eigenvalues --- 0.00233 0.00283 0.00353 0.00420 0.00508 Eigenvalues --- 0.00814 0.00935 0.01085 0.01557 0.01610 Eigenvalues --- 0.01796 0.01889 0.01940 0.02047 0.02135 Eigenvalues --- 0.02144 0.02165 0.02185 0.02195 0.02211 Eigenvalues --- 0.02227 0.02235 0.02254 0.02262 0.02282 Eigenvalues --- 0.02282 0.02293 0.02325 0.02369 0.02453 Eigenvalues --- 0.02549 0.02815 0.03639 0.04034 0.04657 Eigenvalues --- 0.04937 0.05101 0.05335 0.05396 0.05578 Eigenvalues --- 0.05605 0.05861 0.06407 0.07015 0.07236 Eigenvalues --- 0.07766 0.08080 0.08744 0.09557 0.11899 Eigenvalues --- 0.14221 0.15216 0.15269 0.15770 0.15922 Eigenvalues --- 0.15956 0.15987 0.15997 0.16005 0.16007 Eigenvalues --- 0.16021 0.16064 0.16171 0.18046 0.18344 Eigenvalues --- 0.19322 0.19979 0.20815 0.21489 0.22067 Eigenvalues --- 0.22310 0.22567 0.22911 0.23510 0.23709 Eigenvalues --- 0.23869 0.24193 0.24563 0.24686 0.24834 Eigenvalues --- 0.25052 0.25395 0.25863 0.25893 0.26582 Eigenvalues --- 0.26969 0.27895 0.28767 0.29937 0.30790 Eigenvalues --- 0.32234 0.33384 0.34107 0.34546 0.34689 Eigenvalues --- 0.34763 0.35082 0.35147 0.35381 0.35498 Eigenvalues --- 0.35523 0.35546 0.35588 0.35616 0.35907 Eigenvalues --- 0.35988 0.36092 0.36179 0.36846 0.37750 Eigenvalues --- 0.39671 0.39813 0.41464 0.42603 0.43276 Eigenvalues --- 0.43491 0.44765 0.45368 0.46030 0.46802 Eigenvalues --- 0.47035 0.47087 0.47402 0.47769 0.48062 Eigenvalues --- 0.48437 0.48871 0.50004 0.51066 0.52234 Eigenvalues --- 0.53493 0.53844 0.55044 0.56801 0.58405 Eigenvalues --- 0.62673 0.65239 1.29996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 RFO step: Lambda=-1.00510824D-11. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 0.85080 0.10677 0.04244 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 -0.00000 0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 -0.00000 -0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 0.00000 -0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 -0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 0.00000 0.00000 0.00000 0.00000 2.65095 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55414 -0.00000 0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 -0.00000 -0.00000 0.00000 0.00000 2.54570 R9 2.72666 -0.00000 0.00000 0.00000 0.00000 2.72666 R10 2.48936 0.00000 -0.00000 0.00000 0.00000 2.48936 R11 2.56827 -0.00000 -0.00000 -0.00000 -0.00000 2.56827 R12 2.48546 0.00000 0.00000 0.00000 0.00000 2.48546 R13 2.45421 0.00000 -0.00000 0.00000 0.00000 2.45421 R14 2.60921 0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 -0.00000 -0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R18 2.93058 0.00000 -0.00000 0.00000 0.00000 2.93059 R19 2.06057 -0.00000 0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 -0.00000 -0.00000 2.05881 R21 2.95057 0.00000 0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 -0.00000 -0.00000 -0.00000 -0.00000 2.87829 R23 2.89797 0.00000 -0.00000 0.00000 0.00000 2.89797 R24 2.84359 -0.00000 0.00000 -0.00000 -0.00000 2.84359 R25 2.06386 -0.00000 0.00000 -0.00000 -0.00000 2.06386 R26 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 0.00000 -0.00000 0.00000 0.00000 2.06258 R29 2.57710 -0.00000 -0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 0.00000 -0.00000 0.00000 0.00000 2.03926 R31 2.78286 0.00000 0.00000 -0.00000 -0.00000 2.78286 R32 2.71120 0.00000 0.00000 0.00000 0.00000 2.71120 R33 2.64195 0.00000 0.00000 -0.00000 0.00000 2.64195 R34 2.64076 0.00000 -0.00000 0.00000 0.00000 2.64076 R35 2.61441 0.00000 -0.00000 0.00000 0.00000 2.61441 R36 2.04903 -0.00000 -0.00000 0.00000 -0.00000 2.04903 R37 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63929 0.00000 -0.00000 0.00000 0.00000 2.63929 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61617 R41 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 0.00000 -0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 -0.00000 0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 0.00000 0.00000 0.00000 0.00000 2.63054 R45 2.61577 0.00000 -0.00000 0.00000 0.00000 2.61577 R46 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R47 2.61484 0.00000 -0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 -0.00000 0.00000 0.00000 2.62515 R49 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R50 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 0.00000 0.00000 -0.00000 0.00000 1.55983 A2 1.87129 -0.00000 -0.00000 -0.00000 -0.00000 1.87129 A3 1.91139 0.00000 -0.00000 0.00000 0.00000 1.91139 A4 2.10248 -0.00000 -0.00000 0.00000 0.00000 2.10248 A5 2.26616 -0.00000 0.00000 -0.00000 -0.00000 2.26616 A6 1.78736 -0.00000 -0.00000 -0.00000 -0.00000 1.78736 A7 1.78766 -0.00000 -0.00000 0.00000 0.00000 1.78766 A8 1.96260 0.00000 0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 0.00000 0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 -0.00000 -0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 0.00000 -0.00000 0.00000 0.00000 2.14956 A12 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 0.00000 0.00000 0.00000 0.00000 2.14303 A14 2.21180 0.00000 -0.00000 0.00000 0.00000 2.21180 A15 1.95291 0.00000 -0.00000 0.00000 0.00000 1.95291 A16 1.91093 -0.00000 0.00000 -0.00000 0.00000 1.91093 A17 1.85398 0.00000 -0.00000 -0.00000 -0.00000 1.85398 A18 1.92479 0.00000 0.00000 0.00000 0.00000 1.92479 A19 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A21 1.91807 0.00000 -0.00000 -0.00000 -0.00000 1.91807 A22 1.92542 0.00000 0.00000 0.00000 0.00000 1.92542 A23 1.86601 -0.00000 -0.00000 0.00000 -0.00000 1.86601 A24 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A25 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A26 1.92782 0.00000 -0.00000 0.00000 0.00000 1.92782 A27 1.93838 -0.00000 0.00000 -0.00000 -0.00000 1.93838 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88523 -0.00000 -0.00000 -0.00000 -0.00000 1.88523 A30 1.91050 -0.00000 -0.00000 0.00000 0.00000 1.91050 A31 1.90815 0.00000 -0.00000 0.00000 -0.00000 1.90815 A32 1.89248 -0.00000 -0.00000 -0.00000 -0.00000 1.89248 A33 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A34 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A35 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A36 1.90149 0.00000 -0.00000 0.00000 0.00000 1.90149 A37 1.89358 0.00000 0.00000 0.00000 0.00000 1.89358 A38 1.89263 -0.00000 -0.00000 0.00000 -0.00000 1.89263 A39 1.98376 -0.00000 -0.00000 0.00000 0.00000 1.98376 A40 2.13780 0.00000 -0.00000 0.00000 -0.00000 2.13780 A41 2.16148 -0.00000 0.00000 -0.00000 -0.00000 2.16148 A42 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A43 2.11514 0.00000 -0.00000 0.00000 0.00000 2.11514 A44 2.23918 -0.00000 0.00000 -0.00000 -0.00000 2.23918 A45 1.98988 -0.00000 -0.00000 -0.00000 -0.00000 1.98987 A46 2.08302 -0.00000 -0.00000 -0.00000 -0.00000 2.08302 A47 2.21023 0.00000 0.00000 0.00000 0.00000 2.21023 A48 2.11537 -0.00000 0.00000 -0.00000 -0.00000 2.11537 A49 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A50 2.07588 -0.00000 -0.00000 0.00000 0.00000 2.07588 A51 2.10804 0.00000 0.00000 0.00000 0.00000 2.10804 A52 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A53 2.07874 -0.00000 -0.00000 0.00000 0.00000 2.07874 A54 2.09142 0.00000 0.00000 -0.00000 -0.00000 2.09142 A55 2.10213 0.00000 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2.07411 A74 2.13734 0.00000 -0.00000 0.00000 0.00000 2.13734 A75 2.06441 0.00000 0.00000 -0.00000 0.00000 2.06441 A76 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A77 2.12621 0.00000 -0.00000 0.00000 0.00000 2.12621 A78 2.07805 -0.00000 0.00000 -0.00000 -0.00000 2.07805 A79 2.12719 0.00000 -0.00000 0.00000 0.00000 2.12719 A80 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A81 2.07980 0.00000 0.00000 -0.00000 -0.00000 2.07980 A82 2.05327 -0.00000 0.00000 0.00000 0.00000 2.05327 A83 2.15009 -0.00000 -0.00000 0.00000 -0.00000 2.15009 A84 3.13950 -0.00000 -0.00000 0.00000 0.00000 3.13950 A85 3.14453 0.00000 -0.00000 0.00000 0.00000 3.14453 D1 -0.00088 0.00000 -0.00000 0.00000 0.00000 -0.00088 D2 3.12333 0.00000 -0.00000 0.00000 -0.00000 3.12333 D3 0.00786 -0.00000 0.00000 -0.00000 -0.00000 0.00786 D4 -3.11158 -0.00000 -0.00000 0.00000 -0.00000 -3.11158 D5 1.15827 0.00000 0.00000 -0.00000 0.00000 1.15827 D6 -0.96101 -0.00000 0.00000 -0.00000 -0.00000 -0.96101 D7 -3.05787 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.583196D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003747 7.876426 6.631061 2 9 0 -2.037018 10.799016 2.860022 3 9 0 2.342023 9.517070 -0.057533 4 8 0 1.068421 8.394011 4.422427 5 7 0 1.132570 11.116122 5.112569 6 7 0 2.111709 10.809732 5.992466 7 7 0 2.806442 12.409967 4.556720 8 7 0 -0.505588 7.375487 6.475047 9 7 0 3.789927 4.382572 12.017773 10 6 0 3.088157 11.611652 5.619920 11 6 0 1.571734 12.064857 4.262989 12 6 0 -0.112493 10.386961 5.120477 13 6 0 -0.073891 9.166386 4.164608 14 6 0 -1.363319 8.305018 4.347136 15 6 0 -1.347266 7.085134 3.417957 16 6 0 -1.492535 7.846440 5.774485 17 6 0 -2.215685 7.206363 8.006588 18 6 0 -0.890196 7.013056 7.750643 19 6 0 3.003273 4.831785 11.298660 20 6 0 0.112406 6.461188 8.677387 21 6 0 -0.129341 6.399364 10.052997 22 6 0 0.812296 5.864594 10.914026 23 6 0 2.024265 5.386462 10.408570 24 6 0 2.280199 5.453546 9.037206 25 6 0 1.330360 5.986980 8.182888 26 6 0 0.038755 9.658134 2.727458 27 6 0 1.154976 9.346371 1.957289 28 6 0 1.257093 9.832153 0.665152 29 6 0 0.283150 10.631427 0.093083 30 6 0 -0.835669 10.950817 0.852050 31 6 0 -0.934593 10.461799 2.140567 32 1 0 4.037398 11.627512 6.135791 33 1 0 0.962403 12.462228 3.463910 34 1 0 0.964550 8.014186 5.312962 35 1 0 -2.224915 8.931494 4.106388 36 1 0 -2.763559 6.975266 8.907117 37 1 0 -1.054944 6.790249 10.460641 38 1 0 0.620352 5.822033 11.979912 39 1 0 3.222333 5.085635 8.647567 40 1 0 1.524188 6.036199 7.118581 41 1 0 1.941948 8.734651 2.376178 42 1 0 0.407178 10.991374 -0.920775 43 1 0 -1.632924 11.572228 0.462462 44 1 0 -0.927993 11.056618 4.845687 45 1 0 -0.261618 10.050326 6.145850 46 1 0 -0.449657 6.493859 3.603932 47 1 0 -2.225885 6.459190 3.588462 48 1 0 -1.344631 7.399070 2.372612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867939 0.000000 3 F 8.718157 5.415858 0.000000 4 O 4.661385 4.227162 4.790967 0.000000 5 N 5.469055 3.901385 5.545242 2.808968 0.000000 6 N 5.931271 5.198485 6.190841 3.064177 1.351594 7 N 7.655990 5.378945 5.465883 4.377974 2.187431 8 N 2.552660 5.209052 7.441093 2.779954 4.304910 9 N 9.347603 12.609061 13.201232 9.010412 10.004203 10 C 7.217036 5.877485 6.097333 3.983283 2.080211 11 C 6.639710 4.073544 5.074592 3.708619 1.347127 12 C 4.116309 2.997205 5.795960 2.419438 1.442886 13 C 4.041218 2.867279 4.877100 1.402822 2.481058 14 C 2.844470 2.980839 5.882154 2.434532 3.836359 15 C 3.700555 3.818372 5.621761 2.925349 5.026944 16 C 1.737349 4.184286 7.176857 2.947268 4.245012 17 C 1.721075 6.279030 9.546838 5.004205 5.905283 18 C 2.542827 6.290220 8.813906 4.101249 5.280735 19 C 8.193937 11.498825 12.302531 7.982211 9.014441 20 C 3.987575 7.568256 9.518846 4.770163 5.951224 21 C 4.706758 8.644944 10.865107 6.092337 6.946082 22 C 6.078934 9.865803 11.664294 6.971686 7.831859 23 C 6.763904 10.137570 11.256208 6.767046 7.853136 24 C 6.291260 9.239589 9.961442 5.604546 6.984597 25 C 4.976209 7.926400 9.021615 4.472525 5.981143 26 C 5.260172 2.372344 3.616784 2.351837 3.001819 27 C 6.426497 3.621316 2.344723 2.644123 3.617778 28 C 7.587602 4.074733 1.341128 4.027526 4.630724 29 C 7.819136 3.614861 2.345941 4.936183 5.113872 30 C 6.895608 2.344832 3.602874 4.786481 4.696095 31 C 5.579435 1.358923 4.057138 3.673512 3.678872 32 H 7.993351 6.950942 6.759108 4.712322 3.121944 33 H 6.840379 3.482454 4.793524 4.180955 2.135190 34 H 4.183748 4.773007 5.744415 0.973709 3.112940 35 H 2.844947 2.253080 6.207903 3.351840 4.130097 36 H 2.459718 7.191403 10.625098 6.067072 6.835577 37 H 4.432075 8.648935 11.384504 6.598542 7.218051 38 H 6.779737 10.724009 12.708955 7.995713 8.686204 39 H 7.114694 9.684997 9.807718 5.782430 7.295896 40 H 4.911853 7.314501 8.017601 3.610574 5.475679 41 H 6.580309 4.508644 2.587507 2.250826 3.716764 42 H 8.852544 4.506165 2.581160 5.977737 6.078076 43 H 7.320500 2.551362 4.504916 5.751490 5.429501 44 H 4.196420 2.288921 6.091370 3.354741 2.078625 45 H 3.532781 3.809100 6.748724 2.735429 2.036504 46 H 4.195042 4.648386 5.508140 2.566139 5.113193 47 H 3.445437 4.404586 6.596187 3.910432 5.940466 48 H 4.595097 3.503798 4.897239 3.318805 5.240264 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344786 6.324200 0.000000 9 N 8.968229 11.003346 7.624356 0.000000 10 C 1.317315 1.359068 5.620617 9.679081 0.000000 11 C 2.204088 1.315250 5.585576 11.138876 2.084753 12 C 2.426144 3.595909 3.325410 9.942548 3.463160 13 C 3.289148 4.355559 2.954963 9.974275 4.253917 14 C 4.588738 5.855035 2.475425 10.038934 5.689415 15 C 5.697827 6.848644 3.184105 10.375521 6.709023 16 C 4.671101 6.386700 1.298710 8.881522 5.931564 17 C 5.980576 8.012543 2.301880 7.754403 7.296129 18 C 5.149502 7.279624 1.380734 6.857943 6.443164 19 C 8.042788 10.145016 6.484580 1.156607 8.844314 20 C 5.487790 7.721768 2.463364 5.385442 6.688084 21 C 6.400122 8.657669 3.727748 4.825811 7.561244 22 C 7.096803 9.339907 4.870745 3.504416 8.138536 23 C 6.994390 9.175270 5.082223 2.591311 7.925657 24 C 6.163405 8.291169 4.244894 3.508567 7.088929 25 C 5.354193 7.522145 2.866249 4.830107 6.426164 26 C 4.035293 4.310323 4.421674 11.323109 4.634806 27 C 4.397660 4.343962 5.201153 11.523698 4.720546 28 C 5.483275 4.918324 6.549590 12.845045 5.573970 29 C 6.178846 5.427178 7.207823 13.912006 6.274937 30 C 5.927125 5.396172 6.671583 13.755411 6.210128 31 C 4.923224 4.860915 5.338265 12.523469 5.441560 32 H 2.097043 2.149641 6.231656 9.335315 1.080478 33 H 3.231910 2.144165 6.090721 12.101418 3.144947 34 H 3.097220 4.825698 1.979819 8.131781 4.188758 35 H 5.088357 6.133281 3.314783 10.929823 6.140258 36 H 6.853216 8.915540 3.342691 7.703663 8.157471 37 H 6.793270 9.019303 4.065619 5.629773 7.990231 38 H 7.934154 10.162856 5.829624 3.481334 8.947584 39 H 6.406898 8.399633 4.884738 3.489233 7.195384 40 H 4.939629 6.988006 2.515516 5.645365 5.981443 41 H 4.172807 4.360054 4.963716 10.738527 4.484729 42 H 7.122592 6.145879 8.282871 14.917282 7.095991 43 H 6.721950 6.096944 7.418537 14.650040 6.992105 44 H 3.258195 3.982595 4.047710 10.873843 4.127585 45 H 2.496578 4.184045 2.706040 9.111418 3.733006 46 H 5.558097 6.819848 3.003946 9.655274 6.540041 47 H 6.597057 7.853253 3.483015 10.561990 7.675528 48 H 6.056587 6.863733 4.187424 11.335434 6.923906 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334501 1.550799 0.000000 14 C 4.770535 2.548942 1.561376 0.000000 15 C 5.833720 3.914754 2.551584 1.533542 0.000000 16 C 5.428574 2.964201 2.519228 1.504764 2.480708 17 C 7.208609 4.782181 4.815577 3.914736 4.671657 18 C 6.614041 4.348083 4.261787 3.671086 4.357325 19 C 10.191531 8.873439 8.896763 8.913706 9.279561 20 C 7.281322 5.302252 5.264786 4.932397 5.493774 21 C 8.277419 6.342789 6.506351 6.140933 6.780662 22 C 9.124489 7.407580 7.565830 7.335735 7.895852 23 C 9.087019 7.585160 7.594547 7.532242 7.944896 24 C 8.185628 6.738273 6.562707 6.588085 6.884515 25 C 7.236329 5.551578 5.312919 5.228976 5.574961 26 C 3.240401 2.506113 1.523123 2.533789 3.003027 27 C 3.588887 3.563013 2.532740 3.624582 3.675318 28 C 4.245986 4.693986 3.802757 4.770295 4.680464 29 C 4.593832 5.048860 4.341791 5.120548 5.127304 30 C 4.321016 4.365820 3.838950 4.415234 4.667881 31 C 3.654606 3.092137 2.552576 3.115198 3.633716 32 H 3.127004 4.448756 5.181255 6.588323 7.550791 33 H 1.080609 2.864673 3.525261 4.844736 5.852336 34 H 4.228363 2.612878 1.929933 2.537001 3.130284 35 H 4.925144 2.758457 2.164594 1.092145 2.157140 36 H 8.140433 5.745125 5.875944 4.952004 5.669995 37 H 8.551715 6.507065 6.800626 6.305914 7.054913 38 H 9.971404 8.272091 8.529106 8.267976 8.875473 39 H 8.405864 7.187871 6.900329 7.063026 7.226898 40 H 6.670936 5.059671 4.591065 4.600667 4.800013 41 H 3.845437 3.805526 2.729191 3.872214 3.824283 42 H 5.420329 6.093612 5.424310 6.172687 6.096014 43 H 4.995651 5.041197 4.682365 5.083113 5.380573 44 H 2.757666 1.090408 2.183194 2.830082 4.241095 45 H 3.311296 1.089473 2.177593 2.737739 4.172817 46 H 5.962919 4.191638 2.756439 2.160423 1.090824 47 H 6.804440 4.716023 3.505985 2.174095 1.092176 48 H 5.817928 4.242218 2.819474 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611647 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228846 0.000000 21 C 4.717838 3.031810 2.501270 3.717829 1.398058 22 C 5.971168 4.407063 3.771529 2.452554 2.418331 23 C 6.316180 5.201801 4.266669 1.434707 2.794143 24 C 5.532162 4.934319 3.760148 2.454301 2.417465 25 C 4.150510 3.753986 2.484056 3.720369 1.397432 26 C 3.861535 6.242026 5.752545 10.273632 6.754816 27 C 4.881608 7.248104 6.571913 10.538449 7.387216 28 C 6.132601 8.535318 7.922269 11.879576 8.767533 29 C 6.571723 8.977684 8.550297 12.907358 9.545173 30 C 5.856534 8.192240 7.943521 12.700853 9.071466 31 C 4.511847 6.830027 6.585496 11.448778 7.735057 32 H 6.708742 7.883368 6.941335 8.596891 6.968226 33 H 5.715853 7.639391 7.176468 11.125292 7.994706 34 H 2.505676 4.245244 3.222520 7.079029 3.802277 35 H 2.120441 4.264707 4.329259 9.791341 5.697325 36 H 3.491108 1.079132 2.201897 6.600783 2.930568 37 H 4.823597 2.746424 2.724127 4.583338 2.156614 38 H 6.860747 5.074129 4.646182 2.668897 3.401941 39 H 6.173057 5.872000 4.629505 2.672213 3.400688 40 H 3.766190 4.018021 2.680112 4.594711 2.145605 41 H 4.912543 7.164013 6.314254 9.796400 6.944140 42 H 7.637148 10.045075 9.628276 13.928203 10.617636 43 H 6.489899 8.735801 8.628747 13.577595 9.831271 44 H 3.389191 5.145280 4.979015 9.790008 6.073082 45 H 2.551506 3.920313 3.492203 8.027711 4.408002 46 H 2.761950 4.796863 4.202244 8.596164 5.104598 47 H 2.690903 4.480872 4.406199 9.457256 5.600426 48 H 3.434349 5.704170 5.410983 10.255221 6.538560 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019436 9.055893 9.010489 7.906677 6.701293 27 C 8.710615 9.615786 9.373404 8.157539 7.076323 28 C 10.091476 10.999036 10.737175 9.503170 8.444352 29 C 10.829608 11.836194 11.702582 10.525968 9.386825 30 C 10.289414 11.394244 11.422274 10.340473 9.114413 31 C 8.930754 10.057808 10.142670 9.109397 7.852621 32 H 7.748532 8.151321 7.826881 7.044417 6.582876 33 H 9.020327 9.952665 9.971075 9.050958 8.020785 34 H 5.125640 6.001320 5.830365 4.707208 3.532684 35 H 6.794504 8.060674 8.386912 7.530282 6.158571 36 H 2.929814 4.248295 5.263261 5.269919 4.273335 37 H 1.084300 2.132834 3.384503 3.864728 3.394566 38 H 2.146708 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398807 2.151046 1.083880 2.146604 40 H 3.387749 3.865442 3.390614 2.142933 1.082932 41 H 8.287180 9.077895 8.702670 7.432991 6.453031 42 H 11.907900 12.903895 12.743001 11.547170 10.429425 43 H 10.999893 12.156947 12.270444 11.237305 9.979029 44 H 7.031638 8.173766 8.474206 7.697775 6.475978 45 H 5.349095 6.434994 6.719202 5.995928 4.816087 46 H 6.457706 7.444861 7.324596 6.168859 4.938848 47 H 6.796271 7.952860 8.107305 7.141773 5.829118 48 H 7.839940 8.942186 8.942968 7.832067 6.550487 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611090 5.565236 6.393849 7.183376 7.219599 33 H 3.042767 3.466346 3.851907 3.895599 3.512725 34 H 3.200701 3.615456 4.999272 5.878894 5.635984 35 H 2.748391 4.026713 4.977718 5.028596 4.074111 36 H 7.296501 8.323291 9.605074 10.016844 9.187267 37 H 8.320039 9.150109 10.514290 11.136939 10.472985 38 H 10.033037 10.637658 12.021244 12.827342 12.339114 39 H 8.129612 8.196808 9.492658 10.610080 10.565880 40 H 5.882761 6.142678 7.491819 8.486101 8.306130 41 H 2.144379 1.081201 2.145029 3.400279 3.866459 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166306 1.083303 44 H 2.716110 3.950512 4.873479 4.922896 3.996105 45 H 3.453902 4.477314 5.691409 6.104952 5.400438 46 H 3.319546 3.663756 4.763784 5.475632 5.252269 47 H 4.012874 4.735690 5.661604 5.993371 5.440161 48 H 2.672647 3.195702 3.950226 4.277155 3.896929 31 32 33 34 35 31 C 0.000000 32 H 6.483934 0.000000 33 H 3.058030 4.158281 0.000000 34 H 4.434145 4.814101 4.817061 0.000000 35 H 2.805569 7.113618 4.799777 3.531284 0.000000 36 H 7.828617 8.693484 8.580097 5.281677 5.211907 37 H 9.094965 8.248357 9.230129 5.663478 6.806636 38 H 10.988995 8.918158 10.804235 7.026538 8.930660 39 H 9.408731 7.054751 9.294714 4.979316 8.067556 40 H 7.100152 6.208452 7.413911 2.736035 5.613539 41 H 3.363486 5.185967 4.004685 3.177904 4.516095 42 H 3.384171 7.961049 4.658020 6.930641 6.036836 43 H 2.129966 8.021364 4.066511 6.552395 4.538956 44 H 2.769752 5.161918 2.731052 3.613372 2.597060 45 H 4.082217 4.579209 3.808977 2.518543 3.043966 46 H 4.256895 7.273126 6.134733 2.689267 3.057134 47 H 4.448001 8.510532 6.798320 3.945984 2.525972 48 H 3.098756 7.810729 5.670001 3.788977 2.475722 36 37 38 39 40 36 H 0.000000 37 H 2.316685 0.000000 38 H 4.714114 2.460132 0.000000 39 H 6.282434 4.948540 4.291517 0.000000 40 H 4.739777 4.288342 4.949276 2.474887 0.000000 41 H 8.239563 8.838586 10.122335 7.367837 5.472344 42 H 11.080171 12.219815 13.899470 11.591205 9.509612 43 H 9.681044 11.097971 13.068805 11.517176 9.215144 44 H 6.043340 7.053065 8.983063 8.205616 6.031902 45 H 4.831180 5.465792 7.258968 6.560843 4.499836 46 H 5.806003 6.889751 8.470733 6.395690 4.056879 47 H 5.370617 6.979079 8.883889 7.560706 5.167563 48 H 6.700204 8.116082 9.932191 8.098407 5.710670 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441460 5.919377 4.469390 0.000000 45 H 4.560387 7.160311 6.041321 1.774007 0.000000 46 H 3.499757 6.436986 6.087593 4.752844 4.375519 47 H 4.900834 6.914255 6.022178 4.939785 4.826472 48 H 3.547589 5.178792 4.598590 4.434788 4.737024 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338053 0.0735403 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1357727333 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0946661459 Hartrees. 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-44707.chk" B after Tr= 0.000008 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000297 -0.000000186 2 9 -0.000000029 -0.000000082 -0.000000114 3 9 0.000000342 0.000000341 0.000000208 4 8 0.000000098 0.000000182 -0.000000038 5 7 -0.000000312 0.000000047 0.000000207 6 7 -0.000000051 0.000000096 0.000000181 7 7 -0.000000236 0.000000304 0.000000445 8 7 0.000000008 -0.000000118 -0.000000121 9 7 -0.000000236 0.000000134 0.000000138 10 6 -0.000000379 0.000000185 0.000000232 11 6 -0.000000155 0.000000071 0.000000192 12 6 -0.000000109 0.000000066 -0.000000001 13 6 0.000000105 -0.000000078 -0.000000009 14 6 0.000000092 -0.000000266 -0.000000166 15 6 0.000000305 -0.000000029 -0.000000176 16 6 0.000000117 -0.000000161 -0.000000180 17 6 -0.000000094 -0.000000304 -0.000000215 18 6 -0.000000138 -0.000000118 -0.000000196 19 6 -0.000000013 0.000000023 0.000000135 20 6 -0.000000121 -0.000000132 0.000000019 21 6 -0.000000153 -0.000000151 -0.000000039 22 6 -0.000000249 -0.000000100 -0.000000072 23 6 -0.000000175 0.000000010 0.000000073 24 6 0.000000007 0.000000056 0.000000085 25 6 0.000000042 -0.000000015 -0.000000012 26 6 0.000000148 0.000000057 0.000000050 27 6 0.000000255 0.000000172 0.000000059 28 6 0.000000290 0.000000209 0.000000108 29 6 0.000000245 0.000000150 0.000000064 30 6 0.000000153 0.000000027 -0.000000061 31 6 0.000000087 -0.000000039 -0.000000114 32 1 -0.000000338 0.000000286 0.000000351 33 1 -0.000000242 0.000000159 0.000000122 34 1 0.000000043 0.000000020 0.000000067 35 1 0.000000047 -0.000000177 -0.000000197 36 1 -0.000000132 -0.000000359 -0.000000327 37 1 -0.000000224 -0.000000260 -0.000000172 38 1 -0.000000278 -0.000000147 -0.000000060 39 1 0.000000051 0.000000137 0.000000115 40 1 0.000000084 0.000000049 -0.000000022 41 1 0.000000233 0.000000230 0.000000150 42 1 0.000000291 0.000000194 0.000000075 43 1 0.000000118 -0.000000024 -0.000000077 44 1 -0.000000236 -0.000000076 -0.000000007 45 1 -0.000000176 -0.000000044 0.000000026 46 1 0.000000331 -0.000000019 -0.000000116 47 1 0.000000327 -0.000000154 -0.000000256 48 1 0.000000350 -0.000000051 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000445 RMS 0.000000177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000044 Search for a local minimum. Step number 47 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 23 24 25 26 27 28 31 32 33 34 35 36 37 38 39 30 40 41 42 43 44 45 46 47 DE= -1.09D-11 DEPred=-1.58D-11 R= 6.89D-01 Trust test= 6.89D-01 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 1 ITU= 1 0 1 1 0 0 0 Eigenvalues --- 0.00079 0.00226 0.00297 0.00400 0.00573 Eigenvalues --- 0.00684 0.00869 0.01069 0.01471 0.01593 Eigenvalues --- 0.01725 0.01844 0.01929 0.01949 0.02106 Eigenvalues --- 0.02138 0.02156 0.02185 0.02206 0.02213 Eigenvalues --- 0.02224 0.02230 0.02253 0.02254 0.02273 Eigenvalues --- 0.02276 0.02292 0.02301 0.02350 0.02429 Eigenvalues --- 0.02562 0.02938 0.03585 0.03991 0.04376 Eigenvalues --- 0.04706 0.05158 0.05353 0.05493 0.05544 Eigenvalues --- 0.05852 0.05947 0.06386 0.07015 0.07384 Eigenvalues --- 0.07756 0.08177 0.08705 0.09471 0.11833 Eigenvalues --- 0.14075 0.14987 0.15406 0.15776 0.15819 Eigenvalues --- 0.15940 0.15961 0.15995 0.15999 0.16007 Eigenvalues --- 0.16014 0.16023 0.16176 0.17638 0.18274 Eigenvalues --- 0.18990 0.19868 0.20653 0.21159 0.22077 Eigenvalues --- 0.22171 0.22439 0.22900 0.23474 0.23558 Eigenvalues --- 0.23862 0.24376 0.24660 0.24739 0.24882 Eigenvalues --- 0.25052 0.25386 0.25567 0.26033 0.26611 Eigenvalues --- 0.27276 0.27823 0.28731 0.29760 0.30452 Eigenvalues --- 0.32536 0.32964 0.34132 0.34498 0.34603 Eigenvalues --- 0.34738 0.34998 0.35115 0.35378 0.35484 Eigenvalues --- 0.35508 0.35554 0.35589 0.35619 0.35876 Eigenvalues --- 0.35917 0.36035 0.36127 0.36717 0.37393 Eigenvalues --- 0.38597 0.40019 0.41776 0.42503 0.43236 Eigenvalues --- 0.43459 0.45013 0.45701 0.46055 0.46582 Eigenvalues --- 0.47005 0.47342 0.47511 0.47770 0.48046 Eigenvalues --- 0.48454 0.48795 0.50073 0.50600 0.52064 Eigenvalues --- 0.53096 0.53649 0.56236 0.56833 0.57923 Eigenvalues --- 0.63044 0.64832 1.29750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.62417076D-12. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.87050436D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 0.00000 0.00000 3.28311 R2 3.25236 -0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R4 2.53436 -0.00000 0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 -0.00000 0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 0.00000 0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 0.00000 0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 -0.00000 0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 -0.00000 0.00000 -0.00000 -0.00000 2.48936 R11 2.56827 -0.00000 0.00000 -0.00000 -0.00000 2.56827 R12 2.48546 0.00000 0.00000 0.00000 0.00000 2.48546 R13 2.45421 0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 -0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.93059 0.00000 0.00000 0.00000 0.00000 2.93059 R19 2.06057 0.00000 0.00000 0.00000 0.00000 2.06057 R20 2.05881 0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95057 0.00000 0.00000 0.00000 0.00000 2.95057 R22 2.87829 0.00000 0.00000 -0.00000 -0.00000 2.87829 R23 2.89797 -0.00000 0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 0.00000 0.00000 -0.00000 -0.00000 2.84359 R25 2.06386 0.00000 0.00000 0.00000 0.00000 2.06386 R26 2.06136 0.00000 0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 -0.00000 0.00000 0.00000 0.00000 2.57710 R30 2.03926 -0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78286 0.00000 0.00000 0.00000 0.00000 2.78286 R32 2.71120 0.00000 0.00000 0.00000 0.00000 2.71120 R33 2.64195 0.00000 0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R35 2.61441 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.196123D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003747 7.876423 6.631059 2 9 0 -2.037017 10.799015 2.860024 3 9 0 2.342025 9.517070 -0.057531 4 8 0 1.068423 8.394013 4.422429 5 7 0 1.132566 11.116124 5.112571 6 7 0 2.111711 10.809730 5.992459 7 7 0 2.806433 12.409977 4.556722 8 7 0 -0.505588 7.375485 6.475045 9 7 0 3.789925 4.382571 12.017772 10 6 0 3.088155 11.611655 5.619915 11 6 0 1.571724 12.064867 4.262995 12 6 0 -0.112495 10.386960 5.120479 13 6 0 -0.073890 9.166386 4.164610 14 6 0 -1.363317 8.305017 4.347135 15 6 0 -1.347259 7.085132 3.417956 16 6 0 -1.492536 7.846438 5.774483 17 6 0 -2.215686 7.206361 8.006586 18 6 0 -0.890196 7.013054 7.750642 19 6 0 3.003271 4.831783 11.298660 20 6 0 0.112405 6.461186 8.677386 21 6 0 -0.129334 6.399380 10.052998 22 6 0 0.812303 5.864611 10.914027 23 6 0 2.024263 5.386460 10.408569 24 6 0 2.280190 5.453526 9.037203 25 6 0 1.330352 5.986961 8.182884 26 6 0 0.038756 9.658134 2.727460 27 6 0 1.154978 9.346372 1.957291 28 6 0 1.257095 9.832154 0.665154 29 6 0 0.283152 10.631428 0.093085 30 6 0 -0.835667 10.950817 0.852052 31 6 0 -0.934591 10.461799 2.140568 32 1 0 4.037399 11.627513 6.135780 33 1 0 0.962387 12.462243 3.463923 34 1 0 0.964551 8.014186 5.312963 35 1 0 -2.224914 8.931492 4.106383 36 1 0 -2.763560 6.975261 8.907116 37 1 0 -1.054930 6.790282 10.460642 38 1 0 0.620366 5.822065 11.979916 39 1 0 3.222318 5.085600 8.647562 40 1 0 1.524173 6.036166 7.118575 41 1 0 1.941950 8.734652 2.376180 42 1 0 0.407180 10.991375 -0.920774 43 1 0 -1.632923 11.572227 0.462463 44 1 0 -0.927997 11.056616 4.845691 45 1 0 -0.261617 10.050324 6.145852 46 1 0 -0.449647 6.493861 3.603933 47 1 0 -2.225875 6.459186 3.588459 48 1 0 -1.344623 7.399069 2.372611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867937 0.000000 3 F 8.718156 5.415858 0.000000 4 O 4.661385 4.227162 4.790967 0.000000 5 N 5.469054 3.901382 5.545243 2.808967 0.000000 6 N 5.931273 5.198482 6.190832 3.064169 1.351594 7 N 7.655990 5.378940 5.465886 4.377977 2.187431 8 N 2.552661 5.209050 7.441091 2.779954 4.304912 9 N 9.347603 12.609059 13.201230 9.010410 10.004205 10 C 7.217038 5.877480 6.097326 3.983279 2.080211 11 C 6.639708 4.073539 5.074601 3.708625 1.347127 12 C 4.116307 2.997204 5.795961 2.419437 1.442886 13 C 4.041217 2.867279 4.877099 1.402822 2.481057 14 C 2.844470 2.980839 5.882153 2.434532 3.836359 15 C 3.700558 3.818374 5.621757 2.925347 5.026942 16 C 1.737349 4.184285 7.176855 2.947269 4.245013 17 C 1.721075 6.279028 9.546837 5.004205 5.905283 18 C 2.542827 6.290218 8.813905 4.101248 5.280736 19 C 8.193937 11.498823 12.302530 7.982209 9.014443 20 C 3.987575 7.568255 9.518845 4.770162 5.951225 21 C 4.706758 8.644936 10.865100 6.092330 6.946070 22 C 6.078934 9.865796 11.664287 6.971680 7.831849 23 C 6.763903 10.137568 11.256206 6.767044 7.853138 24 C 6.291260 9.239593 9.961446 5.604550 6.984611 25 C 4.976208 7.926404 9.021619 4.472531 5.981159 26 C 5.260172 2.372344 3.616783 2.351836 3.001817 27 C 6.426496 3.621316 2.344723 2.644123 3.617778 28 C 7.587601 4.074733 1.341128 4.027526 4.630724 29 C 7.819135 3.614861 2.345941 4.936183 5.113871 30 C 6.895607 2.344832 3.602874 4.786481 4.696093 31 C 5.579434 1.358923 4.057138 3.673512 3.678869 32 H 7.993355 6.950937 6.759095 4.712315 3.121944 33 H 6.840374 3.482448 4.793546 4.180966 2.135191 34 H 4.183748 4.773007 5.744415 0.973709 3.112942 35 H 2.844949 2.253078 6.207900 3.351840 4.130097 36 H 2.459719 7.191403 10.625097 6.067072 6.835577 37 H 4.432076 8.648921 11.384492 6.598530 7.218027 38 H 6.779738 10.723998 12.708946 7.995703 8.686186 39 H 7.114694 9.685005 9.807726 5.782440 7.295920 40 H 4.911852 7.314511 8.017611 3.610590 5.475709 41 H 6.580309 4.508644 2.587507 2.250826 3.716765 42 H 8.852543 4.506166 2.581160 5.977737 6.078075 43 H 7.320499 2.551362 4.504917 5.751490 5.429499 44 H 4.196415 2.288921 6.091374 3.354742 2.078626 45 H 3.532782 3.809101 6.748724 2.735426 2.036504 46 H 4.195045 4.648386 5.508134 2.566135 5.113189 47 H 3.445441 4.404589 6.596182 3.910430 5.940465 48 H 4.595100 3.503800 4.897233 3.318804 5.240262 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344788 6.324204 0.000000 9 N 8.968231 11.003354 7.624356 0.000000 10 C 1.317314 1.359067 5.620620 9.679087 0.000000 11 C 2.204088 1.315250 5.585579 11.138881 2.084753 12 C 2.426144 3.595909 3.325410 9.942547 3.463159 13 C 3.289143 4.355559 2.954962 9.974273 4.253914 14 C 4.588736 5.855036 2.475425 10.038933 5.689414 15 C 5.697821 6.848643 3.184102 10.375517 6.709018 16 C 4.671103 6.386702 1.298710 8.881522 5.931566 17 C 5.980580 8.012544 2.301881 7.754403 7.296132 18 C 5.149505 7.279627 1.380734 6.857943 6.443168 19 C 8.042791 10.145023 6.484580 1.156607 8.844321 20 C 5.487794 7.721773 2.463365 5.385441 6.688090 21 C 6.400112 8.657659 3.727747 4.825811 7.561235 22 C 7.096794 9.339899 4.870743 3.504416 8.138529 23 C 6.994393 9.175277 5.082222 2.591311 7.925663 24 C 6.163422 8.291191 4.244896 3.508567 7.088951 25 C 5.354212 7.522168 2.866251 4.830107 6.426187 26 C 4.035286 4.310321 4.421673 11.323107 4.634800 27 C 4.397652 4.343964 5.201152 11.523696 4.720540 28 C 5.483266 4.918325 6.549589 12.845043 5.573963 29 C 6.178838 5.427176 7.207822 13.912004 6.274929 30 C 5.927119 5.396167 6.671582 13.755409 6.210121 31 C 4.923218 4.860911 5.338264 12.523467 5.441554 32 H 2.097042 2.149640 6.231659 9.335324 1.080478 33 H 3.231910 2.144166 6.090724 12.101423 3.144947 34 H 3.097217 4.825703 1.979819 8.131779 4.188758 35 H 5.088357 6.133279 3.314784 10.929824 6.140257 36 H 6.853220 8.915541 3.342691 7.703661 8.157475 37 H 6.793249 9.019278 4.065615 5.629774 7.990209 38 H 7.934137 10.162838 5.829622 3.481334 8.947566 39 H 6.406924 8.399669 4.884741 3.489233 7.195418 40 H 4.939661 6.988044 2.515520 5.645365 5.981480 41 H 4.172798 4.360058 4.963715 10.738525 4.484723 42 H 7.122585 6.145877 8.282870 14.917280 7.095983 43 H 6.721945 6.096938 7.418535 14.650038 6.992098 44 H 3.258197 3.982594 4.047709 10.873841 4.127586 45 H 2.496580 4.184045 2.706040 9.111414 3.733007 46 H 5.558087 6.819845 3.003943 9.655269 6.540033 47 H 6.597053 7.853253 3.483011 10.561984 7.675524 48 H 6.056579 6.863731 4.187421 11.335431 6.923899 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334504 1.550799 0.000000 14 C 4.770537 2.548942 1.561376 0.000000 15 C 5.833722 3.914753 2.551583 1.533542 0.000000 16 C 5.428575 2.964201 2.519228 1.504764 2.480708 17 C 7.208608 4.782180 4.815576 3.914736 4.671658 18 C 6.614042 4.348083 4.261786 3.671086 4.357324 19 C 10.191536 8.873438 8.896762 8.913705 9.279557 20 C 7.281325 5.302251 5.264785 4.932397 5.493772 21 C 8.277407 6.342777 6.506344 6.140931 6.780662 22 C 9.124479 7.407570 7.565824 7.335733 7.895851 23 C 9.087024 7.585159 7.594545 7.532241 7.944893 24 C 8.185647 6.738282 6.562712 6.588086 6.884509 25 C 7.236348 5.551588 5.312925 5.228978 5.574955 26 C 3.240404 2.506113 1.523123 2.533789 3.003026 27 C 3.588895 3.563014 2.532739 3.624581 3.675315 28 C 4.245994 4.693987 3.802757 4.770293 4.680460 29 C 4.593835 5.048861 4.341790 5.120546 5.127302 30 C 4.321016 4.365820 3.838950 4.415233 4.667880 31 C 3.654605 3.092137 2.552576 3.115197 3.633716 32 H 3.127004 4.448756 5.181251 6.588321 7.550784 33 H 1.080609 2.864673 3.525267 4.844739 5.852341 34 H 4.228370 2.612879 1.929933 2.537001 3.130281 35 H 4.925142 2.758458 2.164594 1.092145 2.157140 36 H 8.140432 5.745124 5.875943 4.952005 5.669996 37 H 8.551689 6.507044 6.800613 6.305909 7.054915 38 H 9.971385 8.272075 8.529096 8.267973 8.875474 39 H 8.405894 7.187886 6.900338 7.063028 7.226890 40 H 6.670970 5.059692 4.591078 4.600670 4.800004 41 H 3.845448 3.805527 2.729191 3.872213 3.824278 42 H 5.420333 6.093612 5.424310 6.172685 6.096012 43 H 4.995648 5.041197 4.682365 5.083112 5.380573 44 H 2.757664 1.090408 2.183195 2.830081 4.241096 45 H 3.311295 1.089473 2.177592 2.737740 4.172816 46 H 5.962919 4.191635 2.756436 2.160423 1.090824 47 H 6.804441 4.716023 3.505984 2.174095 1.092175 48 H 5.817929 4.242218 2.819474 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611647 5.701356 0.000000 20 C 3.594663 2.534811 1.472624 4.228846 0.000000 21 C 4.717837 3.031812 2.501270 3.717828 1.398058 22 C 5.971167 4.407064 3.771529 2.452553 2.418330 23 C 6.316180 5.201800 4.266669 1.434707 2.794143 24 C 5.532163 4.934318 3.760148 2.454302 2.417465 25 C 4.150512 3.753985 2.484056 3.720369 1.397432 26 C 3.861534 6.242025 5.752544 10.273630 6.754814 27 C 4.881607 7.248103 6.571912 10.538447 7.387214 28 C 6.132600 8.535317 7.922268 11.879574 8.767531 29 C 6.571721 8.977683 8.550296 12.907356 9.545172 30 C 5.856532 8.192238 7.943519 12.700852 9.071465 31 C 4.511845 6.830026 6.585495 11.448776 7.735056 32 H 6.708744 7.883373 6.941341 8.596900 6.968233 33 H 5.715854 7.639387 7.176468 11.125297 7.994708 34 H 2.505676 4.245244 3.222519 7.079027 3.802276 35 H 2.120442 4.264709 4.329260 9.791341 5.697327 36 H 3.491109 1.079132 2.201897 6.600782 2.930567 37 H 4.823593 2.746427 2.724127 4.583338 2.156613 38 H 6.860746 5.074131 4.646182 2.668896 3.401941 39 H 6.173059 5.871998 4.629505 2.672213 3.400688 40 H 3.766192 4.018018 2.680112 4.594711 2.145605 41 H 4.912542 7.164013 6.314253 9.796399 6.944139 42 H 7.637146 10.045074 9.628274 13.928202 10.617635 43 H 6.489897 8.735800 8.628746 13.577593 9.831270 44 H 3.389188 5.145276 4.979012 9.790006 6.073080 45 H 2.551507 3.920312 3.492202 8.027708 4.408000 46 H 2.761950 4.796864 4.202242 8.596160 5.104596 47 H 2.690902 4.480873 4.406197 9.457251 5.600422 48 H 3.434348 5.704171 5.410982 10.255217 6.538558 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019429 9.055886 9.010487 7.906681 6.701298 27 C 8.710608 9.615779 9.373402 8.157543 7.076328 28 C 10.091469 10.999029 10.737173 9.503174 8.444356 29 C 10.829601 11.836188 11.702580 10.525972 9.386829 30 C 10.289407 11.394237 11.422272 10.340478 9.114418 31 C 8.930746 10.057801 10.142669 9.109401 7.852626 32 H 7.748525 8.151315 7.826889 7.044441 6.582900 33 H 9.020315 9.952655 9.971079 9.050977 8.020803 34 H 5.125633 6.001314 5.830363 4.707212 3.532690 35 H 6.794503 8.060673 8.386913 7.530285 6.158574 36 H 2.929817 4.248297 5.263259 5.269915 4.273332 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146708 1.083867 2.151699 3.398587 3.866357 39 H 3.864562 3.398807 2.151046 1.083880 2.146604 40 H 3.387750 3.865442 3.390615 2.142933 1.082932 41 H 8.287173 9.077889 8.702669 7.432995 6.453036 42 H 11.907893 12.903889 12.743000 11.547174 10.429429 43 H 10.999886 12.156940 12.270442 11.237309 9.979033 44 H 7.031625 8.173754 8.474203 7.697782 6.475986 45 H 5.349082 6.434982 6.719199 5.995936 4.816097 46 H 6.457706 7.444861 7.324592 6.168852 4.938840 47 H 6.796273 7.952860 8.107300 7.141763 5.829107 48 H 7.839939 8.942185 8.942965 7.832062 6.550482 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383716 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611082 5.565225 6.393837 7.183365 7.219590 33 H 3.042778 3.466365 3.851926 3.895612 3.512731 34 H 3.200701 3.615456 4.999272 5.878894 5.635984 35 H 2.748389 4.026710 4.977715 5.028593 4.074108 36 H 7.296501 8.323291 9.605074 10.016843 9.187266 37 H 8.320026 9.150097 10.514278 11.136926 10.472972 38 H 10.033027 10.637648 12.021234 12.827332 12.339104 39 H 8.129621 8.196817 9.492667 10.610089 10.565888 40 H 5.882773 6.142689 7.491829 8.486112 8.306140 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140401 1.082983 2.165462 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716112 3.950516 4.873482 4.922899 3.996108 45 H 3.453902 4.477313 5.691409 6.104953 5.400439 46 H 3.319543 3.663751 4.763779 5.475628 5.252267 47 H 4.012873 4.735686 5.661600 5.993369 5.440161 48 H 2.672645 3.195698 3.950222 4.277153 3.896928 31 32 33 34 35 31 C 0.000000 32 H 6.483926 0.000000 33 H 3.058034 4.158281 0.000000 34 H 4.434145 4.814100 4.817071 0.000000 35 H 2.805566 7.113617 4.799776 3.531285 0.000000 36 H 7.828616 8.693491 8.580093 5.281676 5.211910 37 H 9.094952 8.248337 9.230103 5.663466 6.806632 38 H 10.988984 8.918142 10.804216 7.026529 8.930658 39 H 9.408739 7.054788 9.294744 4.979325 8.067560 40 H 7.100163 6.208491 7.413944 2.736051 5.613543 41 H 3.363486 5.185956 4.004705 3.177904 4.516093 42 H 3.384171 7.961037 4.658033 6.930641 6.036832 43 H 2.129966 8.021355 4.066512 6.552395 4.538953 44 H 2.769755 5.161919 2.731048 3.613372 2.597061 45 H 4.082218 4.579211 3.808974 2.518541 3.043970 46 H 4.256893 7.273116 6.134739 2.689262 3.057134 47 H 4.448002 8.510526 6.798325 3.945980 2.525974 48 H 3.098756 7.810720 5.670008 3.788974 2.475722 36 37 38 39 40 36 H 0.000000 37 H 2.316695 0.000000 38 H 4.714118 2.460133 0.000000 39 H 6.282429 4.948540 4.291517 0.000000 40 H 4.739771 4.288342 4.949276 2.474888 0.000000 41 H 8.239562 8.838574 10.122326 7.367846 5.472356 42 H 11.080170 12.219802 13.899460 11.591213 9.509622 43 H 9.681043 11.097957 13.068794 11.517185 9.215154 44 H 6.043336 7.053041 8.983045 8.205630 6.031920 45 H 4.831180 5.465769 7.258950 6.560857 4.499856 46 H 5.806004 6.889753 8.470734 6.395680 4.056866 47 H 5.370619 6.979085 8.883893 7.560692 5.167546 48 H 6.700205 8.116082 9.932191 8.098401 5.710663 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441463 5.919381 4.469392 0.000000 45 H 4.560386 7.160312 6.041323 1.774008 0.000000 46 H 3.499750 6.436983 6.087592 4.752842 4.375515 47 H 4.900830 6.914253 6.022179 4.939786 4.826473 48 H 3.547584 5.178789 4.598590 4.434789 4.737025 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338053 0.0735403 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1358495025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0947429092 Hartrees. 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-44707.chk" B after Tr= 0.000009 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000271 -0.000000271 2 9 0.000000028 -0.000000073 -0.000000160 3 9 0.000000381 0.000000344 0.000000187 4 8 0.000000052 0.000000123 -0.000000109 5 7 -0.000000320 0.000000285 -0.000000011 6 7 -0.000000350 0.000000163 0.000000371 7 7 -0.000000519 0.000000410 0.000000363 8 7 -0.000000257 -0.000000117 0.000000079 9 7 -0.000000133 0.000000056 0.000000278 10 6 -0.000000089 0.000000155 0.000000162 11 6 -0.000000048 -0.000000021 0.000000153 12 6 0.000000036 -0.000000117 0.000000161 13 6 -0.000000144 0.000000065 -0.000000051 14 6 0.000000221 -0.000000095 -0.000000062 15 6 0.000000236 -0.000000038 -0.000000191 16 6 0.000000235 -0.000000252 -0.000000094 17 6 0.000000118 -0.000000406 -0.000000256 18 6 0.000000044 -0.000000112 -0.000000260 19 6 -0.000000187 0.000000156 -0.000000144 20 6 -0.000000019 -0.000000003 -0.000000174 21 6 -0.000000165 -0.000000040 -0.000000214 22 6 -0.000000296 -0.000000061 -0.000000026 23 6 0.000000047 -0.000000103 0.000000127 24 6 -0.000000049 0.000000091 0.000000052 25 6 -0.000000167 -0.000000089 0.000000098 26 6 0.000000103 0.000000112 0.000000088 27 6 0.000000298 0.000000238 -0.000000023 28 6 0.000000185 0.000000236 0.000000091 29 6 0.000000224 0.000000116 0.000000107 30 6 0.000000172 -0.000000014 0.000000045 31 6 0.000000108 0.000000044 -0.000000218 32 1 -0.000000310 0.000000306 0.000000400 33 1 -0.000000099 0.000000051 0.000000197 34 1 0.000000072 0.000000023 0.000000128 35 1 0.000000120 -0.000000334 -0.000000093 36 1 -0.000000195 -0.000000331 -0.000000322 37 1 -0.000000288 -0.000000340 -0.000000133 38 1 -0.000000324 -0.000000183 -0.000000036 39 1 0.000000048 0.000000170 0.000000133 40 1 0.000000100 0.000000076 0.000000056 41 1 0.000000236 0.000000190 0.000000160 42 1 0.000000278 0.000000196 0.000000110 43 1 0.000000187 -0.000000046 -0.000000075 44 1 -0.000000102 -0.000000141 -0.000000013 45 1 -0.000000294 -0.000000044 0.000000009 46 1 0.000000311 -0.000000068 -0.000000129 47 1 0.000000295 -0.000000204 -0.000000301 48 1 0.000000317 -0.000000107 -0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000519 RMS 0.000000194 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 0.000000061 Search for a local minimum. Step number 48 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 33 34 35 36 37 38 39 30 40 41 42 43 44 45 46 47 48 DE= -4.59D-11 DEPred=-5.20D-12 R= 8.84D+00 Trust test= 8.84D+00 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 ITU= 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00063 0.00233 0.00269 0.00349 0.00448 Eigenvalues --- 0.00692 0.00897 0.00938 0.01435 0.01587 Eigenvalues --- 0.01773 0.01845 0.01929 0.01989 0.02108 Eigenvalues --- 0.02136 0.02166 0.02182 0.02207 0.02221 Eigenvalues --- 0.02226 0.02236 0.02253 0.02254 0.02263 Eigenvalues --- 0.02283 0.02291 0.02304 0.02342 0.02363 Eigenvalues --- 0.02560 0.03060 0.03425 0.03789 0.04459 Eigenvalues --- 0.04863 0.05119 0.05418 0.05476 0.05555 Eigenvalues --- 0.05612 0.05821 0.06344 0.07062 0.07357 Eigenvalues --- 0.07672 0.07828 0.08123 0.09600 0.12539 Eigenvalues --- 0.14207 0.14918 0.15522 0.15811 0.15864 Eigenvalues --- 0.15919 0.15973 0.15986 0.15995 0.16009 Eigenvalues --- 0.16017 0.16022 0.16196 0.17365 0.18376 Eigenvalues --- 0.18845 0.20339 0.21118 0.21448 0.22066 Eigenvalues --- 0.22336 0.22587 0.22931 0.23236 0.23584 Eigenvalues --- 0.23741 0.24055 0.24462 0.24521 0.24747 Eigenvalues --- 0.25025 0.25188 0.25301 0.25870 0.26669 Eigenvalues --- 0.27156 0.27872 0.29038 0.29648 0.30862 Eigenvalues --- 0.32311 0.33030 0.34167 0.34434 0.34605 Eigenvalues --- 0.34746 0.34870 0.35080 0.35461 0.35483 Eigenvalues --- 0.35540 0.35574 0.35605 0.35624 0.35825 Eigenvalues --- 0.35993 0.36036 0.36134 0.36844 0.37695 Eigenvalues --- 0.39653 0.40442 0.41489 0.42142 0.43160 Eigenvalues --- 0.43443 0.44378 0.45429 0.46043 0.46419 Eigenvalues --- 0.46694 0.47162 0.47474 0.47817 0.47993 Eigenvalues --- 0.48333 0.48765 0.49707 0.50744 0.52173 Eigenvalues --- 0.52919 0.53656 0.54426 0.56858 0.57014 Eigenvalues --- 0.62898 0.65144 1.29674 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.01614691D-12. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.27799461D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 -0.00000 0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 -0.00000 0.00000 0.00000 0.00000 2.56799 R4 2.53436 0.00000 0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 -0.00000 0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55414 0.00000 0.00000 0.00000 0.00000 2.55414 R8 2.54570 -0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 0.00000 0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 0.00000 0.00000 0.00000 0.00000 2.48936 R11 2.56827 0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 -0.00000 0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 -0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 -0.00000 0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R18 2.93059 0.00000 0.00000 0.00000 0.00000 2.93059 R19 2.06057 -0.00000 0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95057 0.00000 0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 0.00000 0.00000 -0.00000 -0.00000 2.87829 R23 2.89797 0.00000 0.00000 0.00000 0.00000 2.89798 R24 2.84359 -0.00000 0.00000 -0.00000 -0.00000 2.84359 R25 2.06386 -0.00000 0.00000 -0.00000 -0.00000 2.06385 R26 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 -0.00000 0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 -0.00000 0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 -0.00000 0.00000 -0.00000 -0.00000 2.78285 R32 2.71120 -0.00000 0.00000 0.00000 0.00000 2.71121 R33 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 0.00000 0.00000 0.00000 0.00000 2.64087 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63929 -0.00000 0.00000 0.00000 0.00000 2.63930 R40 2.61617 -0.00000 0.00000 0.00000 0.00000 2.61617 R41 2.04824 -0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 -0.00000 0.00000 0.00000 0.00000 2.04645 R43 2.62958 0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63054 0.00000 0.00000 0.00000 0.00000 2.63054 R45 2.61577 -0.00000 0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R47 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 -0.00000 0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R51 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 -0.00000 0.00000 -0.00000 -0.00000 1.55983 A2 1.87129 0.00000 0.00000 0.00000 0.00000 1.87129 A3 1.91139 -0.00000 0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 0.00000 0.00000 0.00000 0.00000 2.10248 A5 2.26616 -0.00000 0.00000 -0.00000 -0.00000 2.26615 A6 1.78736 -0.00000 0.00000 -0.00000 -0.00000 1.78736 A7 1.78766 0.00000 0.00000 0.00000 0.00000 1.78766 A8 1.96260 0.00000 0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 -0.00000 0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 0.00000 0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 0.00000 0.00000 0.00000 0.00000 2.14956 A12 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A13 2.14303 -0.00000 0.00000 -0.00000 -0.00000 2.14303 A14 2.21180 -0.00000 0.00000 0.00000 0.00000 2.21180 A15 1.95291 0.00000 0.00000 0.00001 0.00001 1.95292 A16 1.91093 -0.00000 0.00000 -0.00001 -0.00001 1.91093 A17 1.85398 0.00000 0.00000 0.00001 0.00001 1.85399 A18 1.92479 -0.00000 0.00000 -0.00001 -0.00001 1.92479 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.90135 -0.00000 0.00000 -0.00001 -0.00001 1.90135 A21 1.91807 0.00000 0.00000 0.00000 0.00000 1.91807 A22 1.92542 -0.00000 0.00000 -0.00000 -0.00000 1.92542 A23 1.86601 -0.00000 0.00000 -0.00000 -0.00000 1.86601 A24 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A25 1.90637 -0.00000 0.00000 -0.00001 -0.00001 1.90637 A26 1.92782 0.00000 0.00000 0.00001 0.00001 1.92783 A27 1.93838 0.00000 0.00000 0.00001 0.00001 1.93839 A28 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A29 1.88523 -0.00000 0.00000 0.00000 0.00000 1.88523 A30 1.91050 -0.00000 0.00000 0.00001 0.00001 1.91051 A31 1.90815 -0.00000 0.00000 -0.00001 -0.00001 1.90814 A32 1.89248 -0.00000 0.00000 -0.00001 -0.00001 1.89247 A33 1.91398 0.00000 0.00000 0.00000 0.00000 1.91399 A34 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A35 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A36 1.90149 -0.00000 0.00000 -0.00000 -0.00000 1.90149 A37 1.89358 -0.00000 0.00000 0.00000 0.00000 1.89358 A38 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89262 A39 1.98376 -0.00000 0.00000 0.00000 0.00000 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0.00162 -0.00000 0.00000 0.00000 0.00000 0.00162 D121 3.13450 -0.00000 0.00000 -0.00001 -0.00001 3.13449 D122 0.00165 -0.00000 0.00000 -0.00001 -0.00001 0.00165 D123 -0.00727 -0.00000 0.00000 -0.00001 -0.00001 -0.00728 D124 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.608782D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003724 7.876462 6.631070 2 9 0 -2.037035 10.798971 2.860029 3 9 0 2.342069 9.517189 -0.057504 4 8 0 1.068435 8.393988 4.422410 5 7 0 1.132555 11.116127 5.112552 6 7 0 2.111741 10.809740 5.992398 7 7 0 2.806389 12.409992 4.556627 8 7 0 -0.505579 7.375462 6.475047 9 7 0 3.789872 4.382510 12.017812 10 6 0 3.088169 11.611662 5.619800 11 6 0 1.571668 12.064878 4.262960 12 6 0 -0.112483 10.386927 5.120486 13 6 0 -0.073880 9.166362 4.164605 14 6 0 -1.363302 8.304988 4.347133 15 6 0 -1.347257 7.085104 3.417951 16 6 0 -1.492521 7.846422 5.774483 17 6 0 -2.215667 7.206411 8.006605 18 6 0 -0.890184 7.013067 7.750653 19 6 0 3.003240 4.831745 11.298689 20 6 0 0.112409 6.461194 8.677402 21 6 0 -0.129340 6.399390 10.053012 22 6 0 0.812283 5.864603 10.914046 23 6 0 2.024243 5.386439 10.408595 24 6 0 2.280179 5.453506 9.037230 25 6 0 1.330350 5.986948 8.182906 26 6 0 0.038762 9.658132 2.727463 27 6 0 1.155002 9.346416 1.957299 28 6 0 1.257120 9.832224 0.665172 29 6 0 0.283159 10.631478 0.093106 30 6 0 -0.835675 10.950826 0.852068 31 6 0 -0.934598 10.461786 2.140576 32 1 0 4.037438 11.627523 6.135620 33 1 0 0.962292 12.462250 3.463916 34 1 0 0.964579 8.014167 5.312949 35 1 0 -2.224902 8.931459 4.106388 36 1 0 -2.763539 6.975348 8.907144 37 1 0 -1.054939 6.790290 10.460651 38 1 0 0.620333 5.822047 11.979933 39 1 0 3.222307 5.085573 8.647595 40 1 0 1.524179 6.036156 7.118598 41 1 0 1.941987 8.734711 2.376186 42 1 0 0.407188 10.991447 -0.920744 43 1 0 -1.632942 11.572222 0.462482 44 1 0 -0.928007 11.056565 4.845722 45 1 0 -0.261582 10.050277 6.145859 46 1 0 -0.449658 6.493814 3.603934 47 1 0 -2.225887 6.459172 3.588444 48 1 0 -1.344607 7.399041 2.372606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867884 0.000000 3 F 8.718172 5.415858 0.000000 4 O 4.661383 4.227165 4.790966 0.000000 5 N 5.469016 3.901377 5.545178 2.808994 0.000000 6 N 5.931274 5.198480 6.190723 3.064182 1.351595 7 N 7.655953 5.378902 5.465720 4.377988 2.187432 8 N 2.552660 5.209043 7.441124 2.779971 4.304934 9 N 9.347600 12.609076 13.201300 9.010456 10.004277 10 C 7.217032 5.877458 6.097152 3.983277 2.080212 11 C 6.639653 4.073509 5.074510 3.708653 1.347128 12 C 4.116257 2.997223 5.795934 2.419439 1.442885 13 C 4.041198 2.867282 4.877099 1.402822 2.481063 14 C 2.844466 2.980829 5.882180 2.434530 3.836362 15 C 3.700576 3.818360 5.621829 2.925352 5.026956 16 C 1.737348 4.184265 7.176881 2.947274 4.245014 17 C 1.721075 6.278984 9.546859 5.004210 5.905253 18 C 2.542826 6.290193 8.813933 4.101260 5.280735 19 C 8.193936 11.498832 12.302588 7.982247 9.014501 20 C 3.987573 7.568238 9.518880 4.770182 5.951240 21 C 4.706752 8.644918 10.865131 6.092353 6.946088 22 C 6.078928 9.865789 11.664328 6.971710 7.831885 23 C 6.763902 10.137570 11.256259 6.767078 7.853185 24 C 6.291260 9.239596 9.961503 5.604580 6.984656 25 C 4.976208 7.926402 9.021670 4.472557 5.981193 26 C 5.260154 2.372345 3.616784 2.351836 3.001797 27 C 6.426500 3.621317 2.344723 2.644123 3.617734 28 C 7.587604 4.074734 1.341127 4.027525 4.630670 29 C 7.819123 3.614861 2.345940 4.936182 5.113823 30 C 6.895580 2.344832 3.602872 4.786481 4.696060 31 C 5.579401 1.358924 4.057138 3.673513 3.678848 32 H 7.993365 6.950914 6.758888 4.712304 3.121944 33 H 6.840293 3.482404 4.793492 4.180997 2.135190 34 H 4.183759 4.773011 5.744416 0.973709 3.112962 35 H 2.844926 2.253065 6.207923 3.351838 4.130092 36 H 2.459717 7.191349 10.625117 6.067076 6.835535 37 H 4.432067 8.648900 11.384517 6.598554 7.218044 38 H 6.779730 10.723992 12.708986 7.995738 8.686229 39 H 7.114696 9.685015 9.807793 5.782470 7.295970 40 H 4.911854 7.314510 8.017667 3.610610 5.475737 41 H 6.580326 4.508646 2.587506 2.250826 3.716722 42 H 8.852533 4.506165 2.581159 5.977736 6.078022 43 H 7.320462 2.551361 4.504915 5.751490 5.429470 44 H 4.196323 2.288946 6.091363 3.354741 2.078620 45 H 3.532739 3.809127 6.748695 2.735418 2.036511 46 H 4.195059 4.648390 5.508236 2.566158 5.113228 47 H 3.445478 4.404555 6.596259 3.910444 5.940477 48 H 4.595118 3.503792 4.897303 3.318793 5.240264 6 7 8 9 10 6 N 0.000000 7 N 2.259376 0.000000 8 N 4.344834 6.324236 0.000000 9 N 8.968335 11.003499 7.624362 0.000000 10 C 1.317315 1.359068 5.620664 9.679235 0.000000 11 C 2.204089 1.315249 5.585599 11.138983 2.084753 12 C 2.426144 3.595906 3.325399 9.942560 3.463158 13 C 3.289143 4.355544 2.954967 9.974301 4.253897 14 C 4.588748 5.855021 2.475425 10.038942 5.689409 15 C 5.697838 6.848634 3.184111 10.375534 6.709014 16 C 4.671129 6.386702 1.298710 8.881527 5.931583 17 C 5.980591 8.012531 2.301879 7.754398 7.296146 18 C 5.149538 7.279647 1.380732 6.857944 6.443206 19 C 8.042881 10.145146 6.484584 1.156607 8.844449 20 C 5.487844 7.721820 2.463363 5.385444 6.688154 21 C 6.400173 8.657718 3.727748 4.825812 7.561317 22 C 7.096872 9.339987 4.870746 3.504416 8.138636 23 C 6.994473 9.175379 5.082225 2.591312 7.925775 24 C 6.163491 8.291284 4.244896 3.508572 7.089046 25 C 5.354271 7.522239 2.866249 4.830112 6.426262 26 C 4.035251 4.310259 4.421683 11.323145 4.634736 27 C 4.397578 4.343855 5.201176 11.523751 4.720422 28 C 5.483179 4.918185 6.549613 12.845102 5.573820 29 C 6.178765 5.427045 7.207838 13.912054 6.274805 30 C 5.927070 5.396068 6.671588 13.755446 6.210034 31 C 4.923189 4.860843 5.338267 12.523498 5.441495 32 H 2.097042 2.149641 6.231712 9.335507 1.080478 33 H 3.231911 2.144165 6.090729 12.101511 3.144947 34 H 3.097235 4.825719 1.979844 8.131814 4.188766 35 H 5.088364 6.133253 3.314777 10.929825 6.140246 36 H 6.853223 8.915518 3.342689 7.703652 8.157483 37 H 6.793315 9.019335 4.065619 5.629774 7.990295 38 H 7.934226 10.162939 5.829626 3.481333 8.947689 39 H 6.406990 8.399769 4.884741 3.489239 7.195511 40 H 4.939702 6.988100 2.515514 5.645371 5.981532 41 H 4.172715 4.359954 4.963748 10.738589 4.484597 42 H 7.122503 6.145732 8.282887 14.917333 7.095846 43 H 6.721904 6.096846 7.418537 14.650069 6.992021 44 H 3.258198 3.982594 4.047674 10.873834 4.127589 45 H 2.496597 4.184060 2.706018 9.111405 3.733027 46 H 5.558124 6.819869 3.003950 9.655287 6.540053 47 H 6.597079 7.853243 3.483034 10.562013 7.675529 48 H 6.056575 6.863697 4.187427 11.335446 6.923868 11 12 13 14 15 11 C 0.000000 12 C 2.527299 0.000000 13 C 3.334502 1.550799 0.000000 14 C 4.770526 2.548940 1.561375 0.000000 15 C 5.833722 3.914757 2.551591 1.533542 0.000000 16 C 5.428566 2.964183 2.519224 1.504762 2.480715 17 C 7.208571 4.782128 4.815561 3.914733 4.671680 18 C 6.614040 4.348049 4.261780 3.671083 4.357340 19 C 10.191620 8.873442 8.896782 8.913711 9.279573 20 C 7.281347 5.302226 5.264786 4.932396 5.493788 21 C 8.277432 6.342755 6.506347 6.140930 6.780675 22 C 9.124529 7.407560 7.565835 7.335735 7.895864 23 C 9.087091 7.585155 7.594561 7.532246 7.944909 24 C 8.185713 6.738275 6.562726 6.588089 6.884526 25 C 7.236397 5.551575 5.312934 5.228979 5.574972 26 C 3.240368 2.506108 1.523123 2.533794 3.003048 27 C 3.588833 3.562995 2.532739 3.624601 3.675369 28 C 4.245912 4.693967 3.802757 4.770314 4.680517 29 C 4.593754 5.048850 4.341791 5.120560 5.127341 30 C 4.320949 4.365820 3.838951 4.415238 4.667899 31 C 3.654558 3.092142 2.552578 3.115198 3.633725 32 H 3.127004 4.448754 5.181230 6.588316 7.550776 33 H 1.080609 2.864670 3.525266 4.844718 5.852336 34 H 4.228392 2.612871 1.929934 2.537008 3.130297 35 H 4.925117 2.758459 2.164593 1.092144 2.157135 36 H 8.140380 5.745063 5.875924 4.952001 5.670021 37 H 8.551708 6.507025 6.800616 6.305910 7.054926 38 H 9.971441 8.272070 8.529110 8.267977 8.875485 39 H 8.405971 7.187884 6.900354 7.063033 7.226909 40 H 6.671013 5.059675 4.591084 4.600670 4.800023 41 H 3.845396 3.805502 2.729191 3.872238 3.824343 42 H 5.420245 6.093600 5.424309 6.172700 6.096054 43 H 4.995585 5.041203 4.682366 5.083113 5.380580 44 H 2.757659 1.090408 2.183191 2.830062 4.241085 45 H 3.311304 1.089473 2.177591 2.737743 4.172819 46 H 5.962955 4.191651 2.756460 2.160426 1.090824 47 H 6.804435 4.716024 3.505991 2.174097 1.092176 48 H 5.817915 4.242221 2.819473 2.172520 1.091472 16 17 18 19 20 16 C 0.000000 17 C 2.432062 0.000000 18 C 2.227676 1.363743 0.000000 19 C 7.734145 6.611644 5.701358 0.000000 20 C 3.594662 2.534808 1.472623 4.228849 0.000000 21 C 4.717836 3.031802 2.501268 3.717832 1.398058 22 C 5.971167 4.407056 3.771528 2.452558 2.418331 23 C 6.316181 5.201797 4.266669 1.434708 2.794144 24 C 5.532163 4.934318 3.760148 2.454303 2.417466 25 C 4.150511 3.753985 2.484056 3.720371 1.397432 26 C 3.861535 6.242013 5.752543 10.273659 6.754821 27 C 4.881624 7.248112 6.571929 10.538492 7.387238 28 C 6.132617 8.535325 7.922285 11.879622 8.767555 29 C 6.571729 8.977677 8.550302 12.907395 9.545185 30 C 5.856530 8.192217 7.943513 12.700879 9.071466 31 C 4.511838 6.830000 6.585484 11.448798 7.735053 32 H 6.708769 7.883408 6.941397 8.597060 6.968318 33 H 5.715828 7.639326 7.176447 11.125366 7.994712 34 H 2.505692 4.245258 3.222538 7.079056 3.802297 35 H 2.120431 4.264689 4.329245 9.791339 5.697315 36 H 3.491106 1.079132 2.201898 6.600778 2.930565 37 H 4.823594 2.746413 2.724126 4.583342 2.156614 38 H 6.860747 5.074119 4.646181 2.668902 3.401942 39 H 6.173060 5.872000 4.629506 2.672213 3.400690 40 H 3.766190 4.018021 2.680111 4.594713 2.145605 41 H 4.912568 7.164035 6.314281 9.796452 6.944174 42 H 7.637155 10.045070 9.628281 13.928243 10.617649 43 H 6.489889 8.735770 8.628732 13.577614 9.831264 44 H 3.389143 5.145186 4.978948 9.789988 6.073027 45 H 2.551491 3.920255 3.492155 8.027690 4.407958 46 H 2.761954 4.796883 4.202257 8.596175 5.104611 47 H 2.690921 4.480917 4.406233 9.457281 5.600457 48 H 3.434355 5.704191 5.410995 10.255230 6.538570 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406331 1.397487 0.000000 24 C 2.780700 2.417883 1.396655 0.000000 25 C 2.407924 2.782533 2.407446 1.384416 0.000000 26 C 8.019434 9.055901 9.010511 7.906706 6.701317 27 C 8.710629 9.615810 9.373442 8.157585 7.076365 28 C 10.091489 10.999060 10.737215 9.503219 8.444396 29 C 10.829610 11.836208 11.702612 10.526008 9.386859 30 C 10.289405 11.394246 11.422292 10.340500 9.114435 31 C 8.930742 10.057806 10.142684 9.109418 7.852637 32 H 7.748636 8.151456 7.827030 7.044557 6.582992 33 H 9.020317 9.952683 9.971130 9.051031 8.020840 34 H 5.125657 6.001343 5.830391 4.707235 3.532712 35 H 6.794490 8.060664 8.386908 7.530280 6.158567 36 H 2.929803 4.248284 5.263254 5.269917 4.273334 37 H 1.084300 2.132834 3.384505 3.864729 3.394567 38 H 2.146708 1.083868 2.151701 3.398590 3.866359 39 H 3.864564 3.398810 2.151047 1.083880 2.146606 40 H 3.387749 3.865443 3.390617 2.142934 1.082932 41 H 8.287205 9.077930 8.702718 7.433047 6.453084 42 H 11.907903 12.903910 12.743034 11.547213 10.429461 43 H 10.999876 12.156942 12.270456 11.237326 9.979044 44 H 7.031573 8.173716 8.474177 7.697757 6.475954 45 H 5.349047 6.434956 6.719174 5.995905 4.816061 46 H 6.457718 7.444873 7.324608 6.168870 4.938858 47 H 6.796302 7.952888 8.107331 7.141797 5.829141 48 H 7.839950 8.942196 8.942977 7.832075 6.550495 26 27 28 29 30 26 C 0.000000 27 C 1.391514 0.000000 28 C 2.401613 1.384207 0.000000 29 C 2.819037 2.426254 1.383715 0.000000 30 C 2.439837 2.785401 2.380334 1.389170 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611011 5.565091 6.393673 7.183222 7.219492 33 H 3.042754 3.466331 3.851873 3.895549 3.512668 34 H 3.200703 3.615458 4.999274 5.878895 5.635986 35 H 2.748393 4.026726 4.977733 5.028605 4.074113 36 H 7.296484 8.323297 9.605079 10.016832 9.187238 37 H 8.320030 9.150115 10.514294 11.136930 10.472965 38 H 10.033044 10.637680 12.021265 12.827352 12.339113 39 H 8.129651 8.196865 9.492720 10.610134 10.565919 40 H 5.882792 6.142729 7.491873 8.486145 8.306159 41 H 2.144380 1.081201 2.145028 3.400278 3.866459 42 H 3.901650 3.398306 2.140400 1.082983 2.165461 43 H 3.404184 3.867987 3.379517 2.166306 1.083303 44 H 2.716115 3.950509 4.873478 4.922904 3.996121 45 H 3.453899 4.477294 5.691390 6.104945 5.400444 46 H 3.319587 3.663834 4.763863 5.475692 5.252307 47 H 4.012887 4.735739 5.661655 5.993400 5.440165 48 H 2.672662 3.195747 3.950278 4.277195 3.896950 31 32 33 34 35 31 C 0.000000 32 H 6.483861 0.000000 33 H 3.057986 4.158280 0.000000 34 H 4.434147 4.814103 4.817092 0.000000 35 H 2.805566 7.113609 4.799735 3.531289 0.000000 36 H 7.828584 8.693524 8.580015 5.281690 5.211886 37 H 9.094944 8.248455 9.230095 5.663494 6.806619 38 H 10.988991 8.918304 10.804248 7.026561 8.930650 39 H 9.408763 7.054897 9.294814 4.979344 8.067558 40 H 7.100175 6.208550 7.413980 2.736064 5.613536 41 H 3.363486 5.185809 4.004686 3.177906 4.516112 42 H 3.384171 7.960877 4.657965 6.930642 6.036846 43 H 2.129965 8.021269 4.066447 6.552396 4.538954 44 H 2.769769 5.161925 2.731038 3.613359 2.597042 45 H 4.082227 4.579233 3.808976 2.518522 3.043980 46 H 4.256922 7.273130 6.134773 2.689288 3.057133 47 H 4.447996 8.510534 6.798304 3.946010 2.525960 48 H 3.098766 7.810681 5.669994 3.788976 2.475727 36 37 38 39 40 36 H 0.000000 37 H 2.316666 0.000000 38 H 4.714098 2.460132 0.000000 39 H 6.282434 4.948542 4.291520 0.000000 40 H 4.739779 4.288343 4.949278 2.474890 0.000000 41 H 8.239584 8.838603 10.122368 7.367903 5.472406 42 H 11.080160 12.219806 13.899481 11.591262 9.509658 43 H 9.681003 11.097943 13.068796 11.517211 9.215168 44 H 6.043232 7.052987 8.983011 8.205613 6.031888 45 H 4.831115 5.465744 7.258934 6.560827 4.499814 46 H 5.806027 6.889762 8.470744 6.395701 4.056888 47 H 5.370668 6.979110 8.883916 7.560727 5.167583 48 H 6.700229 8.116092 9.932201 8.098415 5.710677 41 42 43 44 45 41 H 0.000000 42 H 4.279978 0.000000 43 H 4.949126 2.532340 0.000000 44 H 4.441450 5.919385 4.469411 0.000000 45 H 4.560357 7.160302 6.041334 1.774005 0.000000 46 H 3.499850 6.437048 6.087619 4.752846 4.375520 47 H 4.900899 6.914288 6.022168 4.939763 4.826479 48 H 3.547637 5.178834 4.598603 4.434787 4.737027 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771028 1.771516 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338084 0.0735399 0.0655824 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1368071574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0957004809 Hartrees. 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-44707.chk" B after Tr= 0.000010 0.000013 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000454 -0.000000001 2 9 0.000000208 -0.000000167 -0.000000224 3 9 0.000000428 0.000000040 -0.000000008 4 8 0.000000402 -0.000000232 0.000000978 5 7 0.000000716 0.000000253 0.000001121 6 7 0.000001401 -0.000001512 -0.000002397 7 7 0.000000591 -0.000000377 0.000000724 8 7 0.000000579 0.000000295 -0.000001229 9 7 0.000000634 0.000000260 0.000000248 10 6 -0.000002097 0.000002027 0.000002139 11 6 -0.000000744 -0.000001442 -0.000000483 12 6 -0.000002574 0.000001049 0.000000369 13 6 0.000000762 0.000000309 -0.000000138 14 6 -0.000000986 -0.000000326 -0.000000772 15 6 0.000001008 -0.000000121 0.000000222 16 6 0.000000867 -0.000000685 0.000000093 17 6 -0.000000858 -0.000000156 -0.000000292 18 6 -0.000000315 -0.000000311 0.000000497 19 6 -0.000002076 0.000000071 -0.000000121 20 6 0.000000075 -0.000001101 0.000000136 21 6 0.000000098 -0.000001451 0.000000346 22 6 0.000000822 -0.000000586 -0.000000434 23 6 -0.000000259 0.000000567 -0.000000594 24 6 -0.000000533 0.000000069 0.000000864 25 6 0.000000994 0.000001118 0.000000302 26 6 0.000000511 0.000000002 -0.000000886 27 6 -0.000000600 -0.000000299 0.000000523 28 6 0.000000555 0.000000209 0.000000425 29 6 0.000000351 0.000000481 -0.000000066 30 6 -0.000000075 0.000000055 0.000000183 31 6 0.000000054 -0.000000518 0.000000481 32 1 -0.000000201 0.000000402 0.000000469 33 1 -0.000000190 0.000000338 0.000000082 34 1 -0.000000095 0.000000152 -0.000000803 35 1 -0.000000349 0.000000675 -0.000001029 36 1 -0.000000201 -0.000000540 -0.000000254 37 1 0.000000013 0.000000176 -0.000000067 38 1 -0.000000041 0.000000151 -0.000000274 39 1 -0.000000400 0.000000146 0.000000139 40 1 -0.000000069 -0.000000308 0.000000178 41 1 0.000000212 0.000000201 0.000000144 42 1 0.000000264 0.000000237 -0.000000217 43 1 -0.000000071 0.000000213 -0.000000153 44 1 -0.000000689 -0.000000076 -0.000000273 45 1 0.000000794 0.000000518 0.000000020 46 1 0.000000260 0.000000258 -0.000000204 47 1 0.000000615 0.000000218 0.000000061 48 1 0.000000530 0.000000170 0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002574 RMS 0.000000696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001662 RMS 0.000000436 Search for a local minimum. Step number 49 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 30 40 41 42 43 44 45 46 47 48 49 DE= 3.62D-10 DEPred=-1.61D-11 R=-2.25D+01 Trust test=-2.25D+01 RLast= 1.99D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 ITU= 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00160 0.00233 0.00320 0.00373 0.00408 Eigenvalues --- 0.00621 0.00923 0.01050 0.01484 0.01576 Eigenvalues --- 0.01775 0.01890 0.01959 0.01985 0.02128 Eigenvalues --- 0.02136 0.02159 0.02185 0.02205 0.02213 Eigenvalues --- 0.02224 0.02232 0.02245 0.02253 0.02262 Eigenvalues --- 0.02279 0.02286 0.02299 0.02344 0.02362 Eigenvalues --- 0.02563 0.02886 0.03029 0.04358 0.04622 Eigenvalues --- 0.05129 0.05314 0.05384 0.05450 0.05556 Eigenvalues --- 0.05620 0.05882 0.06229 0.06827 0.07229 Eigenvalues --- 0.07658 0.07838 0.08405 0.09360 0.11984 Eigenvalues --- 0.14406 0.15012 0.15285 0.15735 0.15889 Eigenvalues --- 0.15929 0.15974 0.15993 0.16002 0.16008 Eigenvalues --- 0.16020 0.16057 0.16161 0.17236 0.18197 Eigenvalues --- 0.19080 0.19757 0.20435 0.21569 0.21973 Eigenvalues --- 0.22108 0.22478 0.22510 0.22967 0.23532 Eigenvalues --- 0.23829 0.24172 0.24349 0.24565 0.24697 Eigenvalues --- 0.25016 0.25264 0.25355 0.25620 0.26637 Eigenvalues --- 0.26657 0.27407 0.28991 0.29831 0.30825 Eigenvalues --- 0.32107 0.33212 0.33939 0.34527 0.34719 Eigenvalues --- 0.34739 0.34773 0.35099 0.35415 0.35478 Eigenvalues --- 0.35541 0.35557 0.35592 0.35620 0.35817 Eigenvalues --- 0.35903 0.36042 0.36080 0.36788 0.37362 Eigenvalues --- 0.39283 0.39937 0.40200 0.42314 0.42959 Eigenvalues --- 0.43341 0.44203 0.45189 0.46010 0.46312 Eigenvalues --- 0.46870 0.46896 0.47387 0.47678 0.47916 Eigenvalues --- 0.48311 0.48716 0.49365 0.50144 0.51605 Eigenvalues --- 0.52743 0.53639 0.54166 0.56821 0.57079 Eigenvalues --- 0.62302 0.64836 1.29725 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.87954092D-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= 1.59604440D-03 Quartic linear search produced a step of -0.96771. Iteration 1 RMS(Cart)= 0.00005510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.25236 0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 -0.00000 -0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 0.00000 0.00000 0.00000 2.53436 R5 2.65095 0.00000 0.00000 0.00000 0.00000 2.65095 R6 1.84004 -0.00000 -0.00000 0.00000 -0.00000 1.84004 R7 2.55414 -0.00000 -0.00000 0.00000 -0.00000 2.55414 R8 2.54570 -0.00000 -0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 0.00000 0.00000 0.00000 0.00000 2.72666 R10 2.48936 -0.00000 -0.00000 0.00000 -0.00000 2.48936 R11 2.56827 -0.00000 -0.00000 0.00000 -0.00000 2.56827 R12 2.48546 0.00000 0.00000 -0.00000 0.00000 2.48546 R13 2.45421 0.00000 -0.00000 -0.00000 -0.00000 2.45421 R14 2.60921 0.00000 0.00000 -0.00000 0.00000 2.60921 R15 2.18567 0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 0.00000 0.00000 -0.00000 0.00000 2.04206 R18 2.93059 0.00000 -0.00000 -0.00000 -0.00000 2.93058 R19 2.06057 0.00000 0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 -0.00000 -0.00000 2.05881 R21 2.95057 -0.00000 0.00000 -0.00000 0.00000 2.95057 R22 2.87829 -0.00000 0.00000 0.00000 0.00000 2.87829 R23 2.89798 -0.00000 -0.00000 0.00000 -0.00000 2.89797 R24 2.84359 0.00000 0.00000 -0.00000 0.00000 2.84359 R25 2.06385 0.00000 0.00000 -0.00000 0.00000 2.06385 R26 2.06136 -0.00000 -0.00000 0.00000 -0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 0.00000 0.00000 -0.00000 0.00000 2.57710 R30 2.03926 0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78285 0.00000 0.00000 -0.00000 0.00000 2.78286 R32 2.71121 -0.00000 -0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 -0.00000 -0.00000 0.00000 -0.00000 2.61441 R36 2.04903 -0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64087 -0.00000 -0.00000 0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 -0.00000 0.00000 -0.00000 2.04821 R39 2.63930 -0.00000 -0.00000 -0.00000 -0.00000 2.63929 R40 2.61617 -0.00000 -0.00000 -0.00000 -0.00000 2.61617 R41 2.04824 -0.00000 -0.00000 -0.00000 -0.00000 2.04824 R42 2.04645 -0.00000 -0.00000 0.00000 -0.00000 2.04644 R43 2.62958 -0.00000 -0.00000 0.00000 -0.00000 2.62958 R44 2.63054 -0.00000 -0.00000 0.00000 -0.00000 2.63054 R45 2.61577 0.00000 0.00000 -0.00000 0.00000 2.61577 R46 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R47 2.61484 0.00000 0.00000 -0.00000 0.00000 2.61484 R48 2.62515 0.00000 0.00000 -0.00000 0.00000 2.62515 R49 2.04654 0.00000 0.00000 -0.00000 0.00000 2.04654 R50 2.61111 0.00000 0.00000 -0.00000 0.00000 2.61111 R51 2.04715 0.00000 0.00000 -0.00000 0.00000 2.04715 A1 1.55983 0.00000 0.00000 -0.00000 -0.00000 1.55983 A2 1.87129 -0.00000 -0.00000 -0.00000 -0.00000 1.87129 A3 1.91139 -0.00000 0.00000 -0.00000 0.00000 1.91139 A4 2.10248 -0.00000 -0.00000 -0.00000 -0.00000 2.10248 A5 2.26615 0.00000 0.00000 0.00000 0.00000 2.26616 A6 1.78736 0.00000 0.00000 -0.00000 0.00000 1.78736 A7 1.78766 0.00000 -0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 0.00000 0.00000 0.00000 0.00000 1.96260 A9 2.00995 -0.00000 0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A11 2.14956 -0.00000 -0.00000 0.00000 -0.00000 2.14956 A12 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A13 2.14303 0.00000 0.00000 -0.00000 0.00000 2.14303 A14 2.21180 0.00000 -0.00000 -0.00000 -0.00000 2.21180 A15 1.95292 -0.00000 -0.00001 0.00000 -0.00001 1.95291 A16 1.91093 0.00000 0.00001 0.00000 0.00001 1.91093 A17 1.85399 -0.00000 -0.00001 0.00000 -0.00001 1.85398 A18 1.92479 -0.00000 0.00001 -0.00000 0.00001 1.92479 A19 1.91805 0.00000 0.00000 -0.00000 0.00000 1.91805 A20 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A21 1.91807 0.00000 -0.00000 -0.00000 -0.00000 1.91807 A22 1.92542 -0.00000 0.00000 0.00000 0.00000 1.92542 A23 1.86601 0.00000 0.00000 -0.00000 -0.00000 1.86601 A24 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A25 1.90637 0.00000 0.00001 0.00000 0.00001 1.90637 A26 1.92783 -0.00000 -0.00001 0.00000 -0.00001 1.92782 A27 1.93839 -0.00000 -0.00001 0.00000 -0.00001 1.93838 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88523 0.00000 -0.00000 -0.00000 -0.00000 1.88523 A30 1.91051 -0.00000 -0.00001 -0.00000 -0.00001 1.91050 A31 1.90814 0.00000 0.00001 -0.00000 0.00001 1.90815 A32 1.89247 0.00000 0.00001 -0.00000 0.00001 1.89248 A33 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A34 1.93145 -0.00000 -0.00000 0.00000 -0.00000 1.93145 A35 1.93000 -0.00000 -0.00000 0.00000 -0.00000 1.93000 A36 1.90149 0.00000 0.00000 -0.00000 0.00000 1.90149 A37 1.89358 0.00000 -0.00000 0.00000 0.00000 1.89358 A38 1.89262 0.00000 0.00000 -0.00000 0.00000 1.89263 A39 1.98376 -0.00000 -0.00000 -0.00000 -0.00000 1.98376 A40 2.13780 0.00000 0.00000 -0.00000 0.00000 2.13780 A41 2.16148 -0.00000 -0.00000 0.00000 -0.00000 2.16148 A42 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A43 2.11514 0.00000 0.00000 -0.00000 0.00000 2.11514 A44 2.23918 0.00000 -0.00000 0.00000 -0.00000 2.23918 A45 1.98988 -0.00000 -0.00000 -0.00000 -0.00000 1.98987 A46 2.08302 -0.00000 -0.00000 0.00000 -0.00000 2.08302 A47 2.21023 0.00000 0.00000 -0.00000 0.00000 2.21023 A48 2.11537 0.00000 0.00000 -0.00000 0.00000 2.11537 A49 2.09193 -0.00000 -0.00000 0.00000 -0.00000 2.09193 A50 2.07588 -0.00000 -0.00000 0.00000 -0.00000 2.07588 A51 2.10804 0.00000 -0.00000 -0.00000 -0.00000 2.10804 A52 2.09622 0.00000 -0.00000 0.00000 -0.00000 2.09622 A53 2.07874 -0.00000 0.00000 0.00000 0.00000 2.07874 A54 2.09142 0.00000 -0.00000 -0.00000 -0.00000 2.09142 A55 2.10213 0.00000 0.00000 -0.00000 -0.00000 2.10213 A56 2.08960 -0.00000 -0.00000 0.00000 0.00000 2.08960 A57 2.09402 -0.00000 -0.00000 0.00000 -0.00000 2.09402 A58 2.09750 0.00000 0.00000 -0.00000 0.00000 2.09750 A59 2.09166 0.00000 0.00000 -0.00000 0.00000 2.09166 A60 2.09290 0.00000 0.00000 -0.00000 0.00000 2.09290 A61 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A62 2.10055 -0.00000 -0.00000 -0.00000 -0.00000 2.10055 A63 2.10640 -0.00000 -0.00000 0.00000 -0.00000 2.10640 A64 2.08099 0.00000 0.00000 0.00000 0.00000 2.08099 A65 2.09578 0.00000 -0.00000 -0.00000 -0.00000 2.09578 A66 2.10508 0.00000 0.00000 -0.00000 0.00000 2.10508 A67 2.13234 -0.00000 -0.00000 0.00000 -0.00000 2.13234 A68 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 A69 2.09118 -0.00000 -0.00000 0.00000 -0.00000 2.09118 A70 2.09001 0.00000 0.00000 -0.00000 -0.00000 2.09001 A71 2.10194 0.00000 0.00000 0.00000 0.00000 2.10194 A72 2.07174 -0.00000 -0.00000 0.00000 0.00000 2.07174 A73 2.07411 0.00000 -0.00000 -0.00000 -0.00000 2.07411 A74 2.13734 -0.00000 0.00000 -0.00000 0.00000 2.13734 A75 2.06441 -0.00000 -0.00000 0.00000 -0.00000 2.06441 A76 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A77 2.12621 0.00000 0.00000 -0.00000 -0.00000 2.12621 A78 2.07805 -0.00000 -0.00000 0.00000 -0.00000 2.07805 A79 2.12719 0.00000 0.00000 -0.00000 0.00000 2.12719 A80 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A81 2.07980 -0.00000 -0.00000 0.00000 0.00000 2.07980 A82 2.05327 -0.00000 0.00000 -0.00000 -0.00000 2.05327 A83 2.15009 0.00000 0.00000 -0.00000 -0.00000 2.15009 A84 3.13949 0.00000 0.00001 0.00000 0.00001 3.13950 A85 3.14454 -0.00000 -0.00001 -0.00000 -0.00001 3.14453 D1 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D2 3.12335 -0.00000 -0.00002 -0.00000 -0.00002 3.12333 D3 0.00786 0.00000 0.00000 -0.00000 0.00000 0.00786 D4 -3.11158 0.00000 0.00000 -0.00000 0.00000 -3.11158 D5 1.15825 0.00000 0.00002 0.00000 0.00002 1.15827 D6 -0.96103 -0.00000 0.00002 0.00000 0.00002 -0.96101 D7 -3.05790 0.00000 0.00003 0.00000 0.00003 -3.05787 D8 0.00895 0.00000 0.00002 -0.00000 0.00002 0.00897 D9 3.07330 0.00000 0.00005 0.00000 0.00005 3.07335 D10 -0.01110 -0.00000 -0.00001 -0.00000 -0.00001 -0.01111 D11 3.13155 -0.00000 -0.00000 -0.00000 -0.00000 3.13155 D12 -3.06596 -0.00000 -0.00004 -0.00000 -0.00005 -3.06601 D13 0.07669 -0.00000 -0.00003 -0.00001 -0.00004 0.07665 D14 -1.59048 0.00000 -0.00001 -0.00002 -0.00003 -1.59052 D15 2.55324 0.00000 -0.00002 -0.00002 -0.00004 2.55320 D16 0.50269 0.00000 -0.00002 -0.00002 -0.00004 0.50265 D17 1.45624 0.00000 0.00002 -0.00001 0.00001 1.45625 D18 -0.68322 0.00000 0.00001 -0.00001 0.00000 -0.68322 D19 -2.73377 -0.00000 0.00001 -0.00001 -0.00000 -2.73377 D20 -0.00427 -0.00000 -0.00002 0.00000 -0.00002 -0.00429 D21 3.13074 -0.00000 -0.00000 -0.00000 -0.00000 3.13073 D22 -0.00209 0.00000 0.00001 -0.00000 0.00001 -0.00208 D23 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D24 0.00781 0.00000 -0.00000 0.00000 -0.00000 0.00781 D25 -3.13490 -0.00000 -0.00001 0.00000 -0.00001 -3.13490 D26 -0.00636 0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D27 -3.13031 0.00000 0.00002 0.00000 0.00002 -3.13029 D28 0.01277 -0.00000 0.00000 0.00000 0.00000 0.01278 D29 -3.13989 0.00000 0.00000 -0.00000 0.00000 -3.13988 D30 0.88833 -0.00000 -0.00003 -0.00001 -0.00004 0.88828 D31 3.01121 -0.00000 -0.00003 -0.00001 -0.00004 3.01117 D32 -1.15364 -0.00000 -0.00004 -0.00001 -0.00004 -1.15368 D33 3.01987 0.00000 -0.00003 -0.00001 -0.00004 3.01984 D34 -1.14043 -0.00000 -0.00003 -0.00001 -0.00003 -1.14046 D35 0.97791 -0.00000 -0.00003 -0.00001 -0.00004 0.97787 D36 -1.16691 0.00000 -0.00002 -0.00001 -0.00002 -1.16693 D37 0.95597 0.00000 -0.00001 -0.00001 -0.00002 0.95595 D38 3.07431 0.00000 -0.00002 -0.00001 -0.00003 3.07428 D39 -1.01743 0.00000 -0.00000 -0.00000 -0.00001 -1.01744 D40 1.10611 -0.00000 -0.00002 -0.00000 -0.00002 1.10609 D41 -3.10976 0.00000 -0.00000 -0.00000 -0.00001 -3.10977 D42 -3.13592 0.00000 -0.00000 -0.00000 -0.00001 -3.13593 D43 -1.01238 -0.00000 -0.00002 -0.00000 -0.00002 -1.01241 D44 1.05494 0.00000 -0.00001 -0.00000 -0.00001 1.05493 D45 1.04182 -0.00000 -0.00001 -0.00000 -0.00001 1.04181 D46 -3.11783 -0.00000 -0.00002 -0.00000 -0.00003 -3.11786 D47 -1.05051 -0.00000 -0.00001 -0.00000 -0.00001 -1.05052 D48 -0.03149 0.00000 0.00003 0.00000 0.00003 -0.03146 D49 -3.13956 -0.00000 0.00002 0.00000 0.00002 -3.13954 D50 2.04315 0.00000 0.00003 -0.00000 0.00003 2.04318 D51 -1.06492 0.00000 0.00002 0.00000 0.00002 -1.06490 D52 -2.12682 0.00000 0.00003 0.00000 0.00004 -2.12678 D53 1.04830 0.00000 0.00002 0.00000 0.00002 1.04832 D54 0.99093 -0.00000 -0.00002 0.00000 -0.00002 0.99090 D55 3.08912 -0.00000 -0.00002 0.00000 -0.00002 3.08910 D56 -1.09654 0.00000 -0.00002 0.00000 -0.00002 -1.09656 D57 -1.14296 0.00000 -0.00002 0.00000 -0.00001 -1.14297 D58 0.95523 0.00000 -0.00002 -0.00000 -0.00002 0.95522 D59 3.05276 0.00000 -0.00001 0.00000 -0.00001 3.05275 D60 3.06956 -0.00000 -0.00003 0.00000 -0.00003 3.06954 D61 -1.11543 -0.00000 -0.00003 0.00000 -0.00003 -1.11546 D62 0.98210 -0.00000 -0.00002 0.00000 -0.00002 0.98207 D63 2.39217 0.00000 0.00004 0.00001 0.00005 2.39222 D64 -0.76857 0.00000 0.00002 0.00001 0.00002 -0.76855 D65 -1.75110 -0.00000 0.00002 0.00001 0.00003 -1.75106 D66 1.37135 -0.00000 0.00000 0.00001 0.00001 1.37136 D67 0.32927 0.00000 0.00003 0.00001 0.00004 0.32931 D68 -2.83147 -0.00000 0.00001 0.00001 0.00002 -2.83145 D69 -0.01316 -0.00000 -0.00000 -0.00000 -0.00000 -0.01316 D70 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D71 3.10428 -0.00000 -0.00000 0.00000 -0.00000 3.10428 D72 -0.02529 -0.00000 -0.00001 0.00000 -0.00000 -0.02529 D73 2.85372 -0.00000 -0.00003 -0.00000 -0.00003 2.85369 D74 -0.28884 0.00000 -0.00002 -0.00001 -0.00002 -0.28887 D75 -0.30047 -0.00000 -0.00003 -0.00000 -0.00003 -0.30050 D76 2.84015 0.00000 -0.00002 -0.00001 -0.00002 2.84013 D77 3.12810 0.00000 0.00001 -0.00000 0.00001 3.12811 D78 -0.03432 -0.00000 -0.00001 0.00000 -0.00001 -0.03432 D79 -0.01253 0.00000 -0.00000 -0.00000 -0.00000 -0.01253 D80 3.10824 -0.00000 -0.00002 0.00000 -0.00002 3.10822 D81 -3.13129 -0.00000 -0.00000 0.00000 -0.00000 -3.13129 D82 0.00516 -0.00000 -0.00002 0.00000 -0.00001 0.00515 D83 0.00935 0.00000 0.00001 -0.00000 0.00001 0.00936 D84 -3.13738 -0.00000 -0.00000 0.00000 -0.00000 -3.13739 D85 0.00667 -0.00000 -0.00001 0.00000 -0.00001 0.00666 D86 3.13846 -0.00000 -0.00001 0.00000 -0.00001 3.13845 D87 -3.11431 0.00000 0.00001 -0.00000 0.00001 -3.11430 D88 0.01749 0.00000 0.00001 -0.00000 0.00000 0.01749 D89 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D90 0.00250 0.00000 0.00000 -0.00000 0.00000 0.00250 D91 0.00925 0.00000 0.00001 -0.00000 0.00001 0.00926 D92 -3.12937 0.00000 0.00001 -0.00000 0.00001 -3.12936 D93 3.13895 0.00000 0.00001 -0.00000 0.00001 3.13895 D94 -0.00106 0.00000 0.00001 -0.00000 0.00001 -0.00106 D95 -0.00563 0.00000 0.00000 -0.00000 0.00000 -0.00563 D96 3.13754 0.00000 0.00000 -0.00000 0.00000 3.13755 D97 -0.00037 -0.00000 -0.00001 0.00000 -0.00001 -0.00038 D98 -3.13678 0.00000 0.00000 -0.00000 0.00000 -3.13678 D99 3.13963 -0.00000 -0.00001 0.00000 -0.00001 3.13962 D100 0.00322 0.00000 0.00000 -0.00000 0.00000 0.00323 D101 -3.11103 -0.00000 -0.00001 0.00000 -0.00001 -3.11103 D102 0.01925 0.00000 -0.00001 0.00000 -0.00001 0.01924 D103 -0.00133 0.00000 0.00001 -0.00000 0.00001 -0.00133 D104 3.12895 0.00000 0.00001 -0.00000 0.00000 3.12895 D105 -0.02424 0.00000 0.00000 0.00000 0.00000 -0.02424 D106 3.10847 -0.00000 0.00000 -0.00000 0.00000 3.10847 D107 -3.13340 -0.00000 -0.00001 0.00000 -0.00001 -3.13341 D108 -0.00069 -0.00000 -0.00001 0.00000 -0.00001 -0.00070 D109 -3.14079 0.00000 0.00000 -0.00000 0.00000 -3.14079 D110 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D111 0.01219 0.00000 0.00001 -0.00000 0.00001 0.01220 D112 -3.12774 -0.00000 0.00000 0.00000 0.00000 -3.12774 D113 -3.14141 -0.00000 -0.00001 0.00000 -0.00001 -3.14142 D114 -0.00177 -0.00000 -0.00000 0.00000 -0.00000 -0.00177 D115 -0.00148 -0.00000 -0.00001 0.00000 -0.00001 -0.00148 D116 3.13816 0.00000 0.00000 -0.00000 0.00000 3.13816 D117 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D118 3.14122 0.00000 0.00000 -0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 -0.00000 0.00000 -0.00000 -3.14016 D120 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D121 3.13449 -0.00000 0.00001 -0.00000 0.00001 3.13450 D122 0.00165 0.00000 0.00001 -0.00000 0.00001 0.00165 D123 -0.00728 -0.00000 0.00001 -0.00000 0.00001 -0.00727 D124 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000372 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-3.186258D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003749 7.876414 6.631057 2 9 0 -2.037018 10.799020 2.860021 3 9 0 2.342024 9.517071 -0.057532 4 8 0 1.068419 8.394014 4.422427 5 7 0 1.132567 11.116120 5.112573 6 7 0 2.111699 10.809733 5.992479 7 7 0 2.806445 12.409962 4.556733 8 7 0 -0.505587 7.375489 6.475044 9 7 0 3.789931 4.382578 12.017771 10 6 0 3.088151 11.611651 5.619938 11 6 0 1.571739 12.064852 4.262993 12 6 0 -0.112497 10.386961 5.120475 13 6 0 -0.073894 9.166386 4.164607 14 6 0 -1.363320 8.305017 4.347135 15 6 0 -1.347268 7.085134 3.417954 16 6 0 -1.492536 7.846438 5.774482 17 6 0 -2.215684 7.206354 8.006584 18 6 0 -0.890194 7.013054 7.750640 19 6 0 3.003276 4.831789 11.298658 20 6 0 0.112409 6.461190 8.677384 21 6 0 -0.129330 6.399384 10.052996 22 6 0 0.812306 5.864615 10.914026 23 6 0 2.024268 5.386465 10.408568 24 6 0 2.280194 5.453532 9.037202 25 6 0 1.330356 5.986965 8.182883 26 6 0 0.038752 9.658134 2.727457 27 6 0 1.154974 9.346371 1.957289 28 6 0 1.257093 9.832154 0.665152 29 6 0 0.283151 10.631429 0.093083 30 6 0 -0.835668 10.950819 0.852049 31 6 0 -0.934594 10.461801 2.140565 32 1 0 4.037388 11.627512 6.135816 33 1 0 0.962416 12.462218 3.463906 34 1 0 0.964547 8.014188 5.312962 35 1 0 -2.224917 8.931493 4.106388 36 1 0 -2.763557 6.975252 8.907114 37 1 0 -1.054928 6.790283 10.460640 38 1 0 0.620368 5.822068 11.979914 39 1 0 3.222323 5.085608 8.647561 40 1 0 1.524178 6.036170 7.118574 41 1 0 1.941945 8.734650 2.376179 42 1 0 0.407180 10.991376 -0.920775 43 1 0 -1.632922 11.572231 0.462460 44 1 0 -0.927995 11.056620 4.845684 45 1 0 -0.261626 10.050325 6.145848 46 1 0 -0.449657 6.493860 3.603928 47 1 0 -2.225885 6.459189 3.588459 48 1 0 -1.344633 7.399071 2.372609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867947 0.000000 3 F 8.718157 5.415858 0.000000 4 O 4.661385 4.227163 4.790966 0.000000 5 N 5.469058 3.901386 5.545244 2.808964 0.000000 6 N 5.931269 5.198487 6.190853 3.064179 1.351595 7 N 7.655993 5.378950 5.465889 4.377969 2.187431 8 N 2.552661 5.209054 7.441090 2.779951 4.304904 9 N 9.347602 12.609063 13.201227 9.010411 10.004196 10 C 7.217035 5.877489 6.097347 3.983282 2.080211 11 C 6.639716 4.073548 5.074590 3.708612 1.347127 12 C 4.116314 2.997204 5.795959 2.419437 1.442886 13 C 4.041219 2.867280 4.877099 1.402822 2.481058 14 C 2.844470 2.980844 5.882154 2.434532 3.836358 15 C 3.700552 3.818376 5.621760 2.925351 5.026944 16 C 1.737350 4.184291 7.176855 2.947267 4.245010 17 C 1.721076 6.279036 9.546836 5.004204 5.905282 18 C 2.542828 6.290223 8.813903 4.101246 5.280730 19 C 8.193936 11.498827 12.302527 7.982210 9.014434 20 C 3.987575 7.568258 9.518842 4.770160 5.951216 21 C 4.706758 8.644939 10.865097 6.092329 6.946061 22 C 6.078933 9.865800 11.664285 6.971679 7.831840 23 C 6.763903 10.137572 11.256203 6.767044 7.853129 24 C 6.291260 9.239596 9.961443 5.604550 6.984602 25 C 4.976208 7.926408 9.021616 4.472530 5.981150 26 C 5.260174 2.372345 3.616783 2.351837 3.001822 27 C 6.426497 3.621316 2.344723 2.644122 3.617780 28 C 7.587603 4.074733 1.341128 4.027525 4.630727 29 C 7.819139 3.614861 2.345940 4.936182 5.113875 30 C 6.895613 2.344832 3.602873 4.786481 4.696098 31 C 5.579439 1.358923 4.057138 3.673513 3.678874 32 H 7.993348 6.950946 6.759126 4.712323 3.121944 33 H 6.840388 3.482457 4.793510 4.180943 2.135190 34 H 4.183746 4.773008 5.744414 0.973709 3.112935 35 H 2.844948 2.253086 6.207904 3.351840 4.130097 36 H 2.459719 7.191411 10.625096 6.067071 6.835577 37 H 4.432075 8.648924 11.384489 6.598528 7.218021 38 H 6.779737 10.724002 12.708944 7.995703 8.686179 39 H 7.114693 9.685008 9.807723 5.782440 7.295910 40 H 4.911852 7.314515 8.017608 3.610589 5.475700 41 H 6.580308 4.508645 2.587507 2.250824 3.716765 42 H 8.852548 4.506165 2.581160 5.977737 6.078078 43 H 7.320507 2.551362 4.504916 5.751490 5.429504 44 H 4.196430 2.288919 6.091367 3.354741 2.078626 45 H 3.532783 3.809097 6.748724 2.735428 2.036504 46 H 4.195039 4.648389 5.508137 2.566141 5.113191 47 H 3.445433 4.404592 6.596187 3.910434 5.940466 48 H 4.595095 3.503801 4.897239 3.318808 5.240265 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344777 6.324192 0.000000 9 N 8.968217 11.003329 7.624356 0.000000 10 C 1.317315 1.359068 5.620608 9.679063 0.000000 11 C 2.204088 1.315250 5.585569 11.138864 2.084753 12 C 2.426144 3.595909 3.325409 9.942547 3.463160 13 C 3.289152 4.355560 2.954961 9.974274 4.253920 14 C 4.588738 5.855036 2.475425 10.038933 5.689416 15 C 5.697830 6.848645 3.184106 10.375523 6.709026 16 C 4.671097 6.386697 1.298710 8.881522 5.931560 17 C 5.980569 8.012540 2.301880 7.754401 7.296122 18 C 5.149491 7.279616 1.380734 6.857942 6.443152 19 C 8.042776 10.144999 6.484580 1.156607 8.844297 20 C 5.487778 7.721755 2.463364 5.385441 6.688069 21 C 6.400093 8.657641 3.727746 4.825811 7.561211 22 C 7.096776 9.339879 4.870743 3.504416 8.138504 23 C 6.994377 9.175254 5.082223 2.591311 7.925639 24 C 6.163409 8.291168 4.244897 3.508566 7.088929 25 C 5.354200 7.522147 2.866252 4.830107 6.426167 26 C 4.035302 4.310329 4.421672 11.323107 4.634815 27 C 4.397671 4.343968 5.201150 11.523695 4.720558 28 C 5.483286 4.918332 6.549588 12.845042 5.573983 29 C 6.178856 5.427188 7.207822 13.912003 6.274949 30 C 5.927133 5.396181 6.671583 13.755410 6.210138 31 C 4.923230 4.860923 5.338265 12.523469 5.441568 32 H 2.097042 2.149641 6.231646 9.335293 1.080478 33 H 3.231910 2.144165 6.090715 12.101407 3.144947 34 H 3.097220 4.825692 1.979815 8.131781 4.188755 35 H 5.088356 6.133283 3.314782 10.929822 6.140258 36 H 6.853208 8.915538 3.342690 7.703658 8.157463 37 H 6.793230 9.019264 4.065614 5.629774 7.990187 38 H 7.934119 10.162820 5.829621 3.481335 8.947543 39 H 6.406914 8.399643 4.884742 3.489232 7.195398 40 H 4.939653 6.988023 2.515522 5.645364 5.981464 41 H 4.172818 4.360057 4.963712 10.738523 4.484740 42 H 7.122602 6.145889 8.282870 14.917278 7.096004 43 H 6.721957 6.096953 7.418538 14.650039 6.992114 44 H 3.258195 3.982596 4.047712 10.873845 4.127585 45 H 2.496577 4.184045 2.706037 9.111419 3.733005 46 H 5.558100 6.819846 3.003948 9.655276 6.540043 47 H 6.597059 7.853254 3.483017 10.561991 7.675529 48 H 6.056592 6.863736 4.187425 11.335437 6.923911 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334500 1.550799 0.000000 14 C 4.770536 2.548942 1.561375 0.000000 15 C 5.833720 3.914754 2.551585 1.533542 0.000000 16 C 5.428572 2.964201 2.519227 1.504763 2.480708 17 C 7.208610 4.782184 4.815577 3.914736 4.671656 18 C 6.614035 4.348083 4.261786 3.671085 4.357325 19 C 10.191520 8.873439 8.896763 8.913706 9.279563 20 C 7.281313 5.302251 5.264784 4.932397 5.493775 21 C 8.277397 6.342777 6.506343 6.140930 6.780664 22 C 9.124468 7.407570 7.565824 7.335732 7.895854 23 C 9.087008 7.585160 7.594546 7.532242 7.944898 24 C 8.185629 6.738282 6.562713 6.588087 6.884515 25 C 7.236333 5.551588 5.312926 5.228979 5.574961 26 C 3.240403 2.506113 1.523123 2.533789 3.003026 27 C 3.588886 3.563013 2.532739 3.624581 3.675316 28 C 4.245987 4.693985 3.802757 4.770295 4.680463 29 C 4.593834 5.048859 4.341790 5.120549 5.127304 30 C 4.321021 4.365819 3.838950 4.415236 4.667882 31 C 3.654611 3.092136 2.552577 3.115200 3.633717 32 H 3.127004 4.448757 5.181259 6.588323 7.550794 33 H 1.080609 2.864673 3.525256 4.844735 5.852332 34 H 4.228356 2.612877 1.929932 2.537000 3.130285 35 H 4.925146 2.758456 2.164594 1.092145 2.157140 36 H 8.140435 5.745129 5.875945 4.952004 5.669993 37 H 8.551683 6.507045 6.800612 6.305908 7.054915 38 H 9.971375 8.272076 8.529096 8.267973 8.875477 39 H 8.405874 7.187886 6.900339 7.063030 7.226898 40 H 6.670952 5.059692 4.591079 4.600672 4.800012 41 H 3.845434 3.805526 2.729190 3.872212 3.824280 42 H 5.420332 6.093611 5.424310 6.172688 6.096014 43 H 4.995656 5.041196 4.682366 5.083116 5.380575 44 H 2.757668 1.090408 2.183194 2.830084 4.241097 45 H 3.311297 1.089473 2.177591 2.737736 4.172814 46 H 5.962915 4.191637 2.756439 2.160423 1.090824 47 H 6.804440 4.716023 3.505985 2.174095 1.092176 48 H 5.817928 4.242218 2.819475 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611645 5.701355 0.000000 20 C 3.594663 2.534810 1.472624 4.228845 0.000000 21 C 4.717836 3.031810 2.501269 3.717829 1.398058 22 C 5.971166 4.407063 3.771528 2.452554 2.418330 23 C 6.316179 5.201799 4.266668 1.434707 2.794143 24 C 5.532163 4.934317 3.760148 2.454301 2.417465 25 C 4.150512 3.753983 2.484056 3.720369 1.397432 26 C 3.861534 6.242026 5.752544 10.273631 6.754814 27 C 4.881606 7.248103 6.571911 10.538447 7.387212 28 C 6.132600 8.535317 7.922267 11.879573 8.767529 29 C 6.571723 8.977685 8.550296 12.907355 9.545171 30 C 5.856535 8.192243 7.943521 12.700852 9.071466 31 C 4.511848 6.830030 6.585497 11.448778 7.735057 32 H 6.708736 7.883358 6.941322 8.596870 6.968208 33 H 5.715853 7.639395 7.176465 11.125282 7.994699 34 H 2.505673 4.245241 3.222516 7.079028 3.802273 35 H 2.120440 4.264707 4.329258 9.791339 5.697324 36 H 3.491109 1.079132 2.201897 6.600779 2.930566 37 H 4.823592 2.746426 2.724126 4.583339 2.156613 38 H 6.860745 5.074129 4.646181 2.668897 3.401941 39 H 6.173059 5.871996 4.629505 2.672212 3.400688 40 H 3.766193 4.018017 2.680112 4.594711 2.145605 41 H 4.912540 7.164010 6.314249 9.796396 6.944135 42 H 7.637148 10.045077 9.628275 13.928201 10.617634 43 H 6.489902 8.735806 8.628749 13.577594 9.831272 44 H 3.389195 5.145288 4.979019 9.790010 6.073084 45 H 2.551503 3.920314 3.492202 8.027712 4.408001 46 H 2.761950 4.796862 4.202244 8.596167 5.104600 47 H 2.690903 4.480870 4.406200 9.457258 5.600427 48 H 3.434349 5.704169 5.410984 10.255223 6.538561 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019428 9.055886 9.010488 7.906682 6.701298 27 C 8.710606 9.615778 9.373401 8.157542 7.076326 28 C 10.091467 10.999028 10.737172 9.503172 8.444355 29 C 10.829600 11.836187 11.702580 10.525971 9.386829 30 C 10.289407 11.394238 11.422273 10.340478 9.114419 31 C 8.930747 10.057802 10.142670 9.109402 7.852627 32 H 7.748495 8.151283 7.826859 7.044416 6.582878 33 H 9.020309 9.952647 9.971065 9.050959 8.020788 34 H 5.125631 6.001313 5.830364 4.707213 3.532690 35 H 6.794499 8.060670 8.386911 7.530284 6.158573 36 H 2.929816 4.248295 5.263257 5.269913 4.273330 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146708 1.083867 2.151699 3.398587 3.866357 39 H 3.864562 3.398808 2.151046 1.083880 2.146604 40 H 3.387750 3.865442 3.390615 2.142933 1.082932 41 H 8.287169 9.077886 8.702666 7.432992 6.453032 42 H 11.907892 12.903888 12.742999 11.547173 10.429428 43 H 10.999887 12.156942 12.270444 11.237311 9.979035 44 H 7.031630 8.173759 8.474207 7.697785 6.475990 45 H 5.349083 6.434984 6.719203 5.995939 4.816100 46 H 6.457709 7.444865 7.324599 6.168860 4.938847 47 H 6.796276 7.952865 8.107307 7.141772 5.829115 48 H 7.839941 8.942189 8.942970 7.832068 6.550488 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611101 5.565250 6.393866 7.183391 7.219611 33 H 3.042762 3.466335 3.851896 3.895592 3.512724 34 H 3.200701 3.615455 4.999272 5.878893 5.635984 35 H 2.748391 4.026713 4.977719 5.028599 4.074115 36 H 7.296502 8.323290 9.605074 10.016846 9.187271 37 H 8.320025 9.150095 10.514276 11.136925 10.472973 38 H 10.033027 10.637647 12.021233 12.827331 12.339105 39 H 8.129622 8.196816 9.492665 10.610088 10.565889 40 H 5.882773 6.142687 7.491828 8.486111 8.306141 41 H 2.144379 1.081201 2.145029 3.400279 3.866459 42 H 3.901650 3.398307 2.140400 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166306 1.083303 44 H 2.716109 3.950511 4.873477 4.922893 3.996103 45 H 3.453901 4.477313 5.691409 6.104951 5.400437 46 H 3.319544 3.663752 4.763781 5.475630 5.252268 47 H 4.012873 4.735688 5.661603 5.993372 5.440164 48 H 2.672646 3.195701 3.950226 4.277156 3.896930 31 32 33 34 35 31 C 0.000000 32 H 6.483943 0.000000 33 H 3.058030 4.158281 0.000000 34 H 4.434145 4.814099 4.817051 0.000000 35 H 2.805572 7.113618 4.799781 3.531282 0.000000 36 H 7.828621 8.693473 8.580104 5.281674 5.211908 37 H 9.094953 8.248307 9.230104 5.663464 6.806627 38 H 10.988986 8.918110 10.804212 7.026529 8.930654 39 H 9.408741 7.054765 9.294722 4.979326 8.067560 40 H 7.100164 6.208474 7.413924 2.736051 5.613544 41 H 3.363486 5.185982 4.004671 3.177903 4.516095 42 H 3.384171 7.961065 4.658014 6.930641 6.036839 43 H 2.129966 8.021374 4.066513 6.552395 4.538961 44 H 2.769751 5.161917 2.731056 3.613372 2.597062 45 H 4.082215 4.579208 3.808978 2.518542 3.043960 46 H 4.256894 7.273129 6.134725 2.689268 3.057134 47 H 4.448003 8.510534 6.798319 3.945984 2.525973 48 H 3.098756 7.810736 5.669997 3.788978 2.475723 36 37 38 39 40 36 H 0.000000 37 H 2.316694 0.000000 38 H 4.714116 2.460133 0.000000 39 H 6.282427 4.948540 4.291517 0.000000 40 H 4.739770 4.288342 4.949277 2.474888 0.000000 41 H 8.239560 8.838570 10.122323 7.367843 5.472352 42 H 11.080173 12.219802 13.899460 11.591212 9.509621 43 H 9.681050 11.097960 13.068796 11.517186 9.215156 44 H 6.043349 7.053048 8.983051 8.205632 6.031923 45 H 4.831183 5.465770 7.258954 6.560861 4.499859 46 H 5.806001 6.889754 8.470737 6.395689 4.056875 47 H 5.370615 6.979086 8.883896 7.560702 5.167555 48 H 6.700202 8.116082 9.932194 8.098409 5.710670 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532340 0.000000 44 H 4.441458 5.919375 4.469388 0.000000 45 H 4.560387 7.160310 6.041319 1.774007 0.000000 46 H 3.499752 6.436984 6.087593 4.752845 4.375517 47 H 4.900832 6.914257 6.022182 4.939788 4.826470 48 H 3.547588 5.178792 4.598591 4.434788 4.737022 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338052 0.0735404 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1357532479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0946466677 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= 0.000018 -0.000008 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000003 -0.000013 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000331 -0.000000282 -0.000000104 2 9 -0.000000045 -0.000000336 -0.000000121 3 9 0.000000368 0.000000315 0.000000179 4 8 -0.000000005 -0.000000013 0.000000061 5 7 0.000000118 -0.000000150 0.000000719 6 7 -0.000000556 0.000000352 -0.000000124 7 7 -0.000000150 0.000000181 0.000000346 8 7 0.000000316 -0.000000321 -0.000000072 9 7 -0.000000252 0.000000056 0.000000173 10 6 -0.000000536 0.000000188 0.000000347 11 6 -0.000000299 -0.000000069 -0.000000084 12 6 -0.000000048 0.000000166 0.000000050 13 6 0.000000293 0.000000028 -0.000000207 14 6 0.000000130 -0.000000170 -0.000000229 15 6 0.000000440 -0.000000107 -0.000000118 16 6 -0.000000535 -0.000000236 -0.000000167 17 6 -0.000000220 -0.000000176 -0.000000292 18 6 -0.000000293 -0.000000098 -0.000000158 19 6 0.000000117 0.000000092 0.000000167 20 6 -0.000000037 -0.000000177 0.000000049 21 6 -0.000000148 -0.000000251 -0.000000086 22 6 -0.000000236 -0.000000078 -0.000000080 23 6 -0.000000271 0.000000005 0.000000034 24 6 -0.000000076 0.000000029 0.000000036 25 6 0.000000124 0.000000076 0.000000003 26 6 0.000000243 0.000000185 0.000000114 27 6 0.000000183 0.000000137 0.000000078 28 6 0.000000331 0.000000194 0.000000126 29 6 0.000000227 0.000000142 0.000000023 30 6 0.000000150 0.000000037 -0.000000065 31 6 0.000000144 0.000000038 -0.000000021 32 1 -0.000000287 0.000000336 0.000000406 33 1 -0.000000215 0.000000229 0.000000153 34 1 0.000000178 0.000000031 -0.000000018 35 1 -0.000000126 -0.000000077 -0.000000330 36 1 -0.000000156 -0.000000339 -0.000000343 37 1 -0.000000196 -0.000000203 -0.000000136 38 1 -0.000000250 -0.000000107 -0.000000045 39 1 0.000000027 0.000000096 0.000000128 40 1 0.000000047 0.000000007 0.000000025 41 1 0.000000217 0.000000250 0.000000109 42 1 0.000000304 0.000000213 0.000000022 43 1 0.000000076 -0.000000003 -0.000000084 44 1 -0.000000211 -0.000000135 0.000000025 45 1 -0.000000146 0.000000114 0.000000073 46 1 0.000000256 -0.000000000 -0.000000173 47 1 0.000000330 -0.000000126 -0.000000241 48 1 0.000000343 -0.000000044 -0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000719 RMS 0.000000212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000537 RMS 0.000000113 Search for a local minimum. Step number 50 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 30 40 41 42 43 44 45 46 47 48 49 50 DE= -3.39D-10 DEPred=-3.19D-10 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 -1 ITU= 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- -0.80528 0.00005 0.00229 0.00267 0.00583 Eigenvalues --- 0.00644 0.00790 0.00890 0.01101 0.01498 Eigenvalues --- 0.01653 0.01775 0.01882 0.01965 0.02123 Eigenvalues --- 0.02124 0.02147 0.02163 0.02181 0.02198 Eigenvalues --- 0.02223 0.02225 0.02233 0.02249 0.02261 Eigenvalues --- 0.02270 0.02277 0.02293 0.02325 0.02349 Eigenvalues --- 0.02534 0.02790 0.02934 0.04229 0.04543 Eigenvalues --- 0.04795 0.05019 0.05336 0.05530 0.05568 Eigenvalues --- 0.05750 0.05793 0.05894 0.06511 0.07160 Eigenvalues --- 0.07676 0.08138 0.08719 0.09032 0.10901 Eigenvalues --- 0.12485 0.14420 0.15068 0.15718 0.15801 Eigenvalues --- 0.15929 0.15962 0.15983 0.15993 0.16008 Eigenvalues --- 0.16016 0.16023 0.16102 0.16232 0.18176 Eigenvalues --- 0.18797 0.19392 0.20433 0.20718 0.21496 Eigenvalues --- 0.22032 0.22233 0.22507 0.22962 0.23044 Eigenvalues --- 0.23542 0.23871 0.24354 0.24468 0.24628 Eigenvalues --- 0.24999 0.25011 0.25185 0.25589 0.26065 Eigenvalues --- 0.26625 0.27404 0.29224 0.29781 0.30449 Eigenvalues --- 0.32364 0.32681 0.34059 0.34367 0.34562 Eigenvalues --- 0.34719 0.34738 0.35013 0.35370 0.35461 Eigenvalues --- 0.35524 0.35543 0.35586 0.35616 0.35793 Eigenvalues --- 0.36000 0.36087 0.36112 0.36318 0.36887 Eigenvalues --- 0.39084 0.39920 0.41246 0.41870 0.42752 Eigenvalues --- 0.43125 0.44253 0.45145 0.45864 0.46287 Eigenvalues --- 0.46347 0.46955 0.47357 0.47683 0.47915 Eigenvalues --- 0.48318 0.48817 0.49138 0.50670 0.50935 Eigenvalues --- 0.53093 0.53721 0.55077 0.56754 0.57084 Eigenvalues --- 0.62100 0.64898 1.29660 Eigenvalue 2 is 5.42D-05 Eigenvector: D76 D75 D74 D73 D67 1 0.46337 0.44768 0.43759 0.42189 -0.11029 D65 D30 D31 D16 D63 1 -0.09918 0.09322 0.09265 0.09034 -0.08546 Use linear search instead of GDIIS. RFO step: Lambda=-8.05280758D-01 EMin=-8.05280755D-01 I= 1 Eig= -8.05D-01 Dot1= -2.04D-07 I= 1 Stepn= -1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.04D-07. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= -3.70D-08. Quartic linear search produced a step of -0.03939. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.06317104 RMS(Int)= 0.00091940 Iteration 2 RMS(Cart)= 0.00222632 RMS(Int)= 0.00002271 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00002270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 -0.00000 -0.01997 -0.01997 3.26315 R2 3.25236 -0.00000 -0.00000 -0.00716 -0.00715 3.24521 R3 2.56799 -0.00000 0.00000 -0.00207 -0.00207 2.56592 R4 2.53436 0.00000 -0.00000 0.00159 0.00159 2.53596 R5 2.65095 0.00000 -0.00000 0.00659 0.00659 2.65754 R6 1.84004 -0.00000 0.00000 -0.00572 -0.00572 1.83432 R7 2.55414 -0.00000 0.00000 -0.03538 -0.03538 2.51876 R8 2.54570 0.00000 0.00000 0.00376 0.00377 2.54947 R9 2.72666 -0.00000 -0.00000 -0.01262 -0.01262 2.71404 R10 2.48936 -0.00000 0.00000 -0.00134 -0.00135 2.48801 R11 2.56827 -0.00000 0.00000 -0.00080 -0.00081 2.56745 R12 2.48546 0.00000 -0.00000 0.00180 0.00181 2.48727 R13 2.45421 0.00000 0.00000 0.01579 0.01578 2.46999 R14 2.60921 0.00000 -0.00000 0.00328 0.00327 2.61248 R15 2.18567 -0.00000 -0.00000 0.00160 0.00160 2.18727 R16 2.04181 0.00000 -0.00000 0.00382 0.00382 2.04563 R17 2.04206 0.00000 -0.00000 -0.00093 -0.00093 2.04112 R18 2.93058 0.00000 0.00000 0.01546 0.01546 2.94604 R19 2.06057 -0.00000 0.00000 -0.00399 -0.00399 2.05658 R20 2.05881 0.00000 0.00000 -0.00048 -0.00048 2.05832 R21 2.95057 0.00000 -0.00000 0.00692 0.00692 2.95749 R22 2.87829 0.00000 -0.00000 -0.00281 -0.00281 2.87548 R23 2.89797 -0.00000 0.00000 0.00057 0.00057 2.89855 R24 2.84359 0.00000 -0.00000 0.01084 0.01084 2.85443 R25 2.06385 0.00000 -0.00000 0.01255 0.01255 2.07640 R26 2.06136 -0.00000 0.00000 -0.00494 -0.00494 2.05641 R27 2.06391 -0.00000 0.00000 -0.00106 -0.00105 2.06286 R28 2.06258 -0.00000 0.00000 -0.00009 -0.00009 2.06249 R29 2.57710 0.00000 -0.00000 0.00397 0.00397 2.58107 R30 2.03926 -0.00000 -0.00000 -0.00006 -0.00006 2.03920 R31 2.78286 0.00000 -0.00000 0.00917 0.00917 2.79203 R32 2.71120 0.00000 0.00000 0.00572 0.00572 2.71692 R33 2.64195 0.00000 -0.00000 0.00038 0.00038 2.64233 R34 2.64076 0.00000 0.00000 -0.00041 -0.00041 2.64036 R35 2.61441 -0.00000 0.00000 0.00201 0.00201 2.61642 R36 2.04903 -0.00000 -0.00000 0.00038 0.00038 2.04941 R37 2.64086 0.00000 0.00000 -0.00123 -0.00123 2.63964 R38 2.04821 -0.00000 0.00000 0.00019 0.00019 2.04841 R39 2.63929 0.00000 0.00000 -0.00207 -0.00207 2.63722 R40 2.61617 -0.00000 0.00000 -0.00279 -0.00279 2.61337 R41 2.04824 0.00000 0.00000 -0.00055 -0.00055 2.04769 R42 2.04644 -0.00000 0.00000 -0.00329 -0.00329 2.04315 R43 2.62958 0.00000 0.00000 -0.00172 -0.00172 2.62785 R44 2.63054 -0.00000 0.00000 -0.00659 -0.00659 2.62395 R45 2.61577 0.00000 -0.00000 0.00387 0.00386 2.61963 R46 2.04317 -0.00000 -0.00000 -0.00246 -0.00246 2.04072 R47 2.61484 0.00000 -0.00000 0.00467 0.00467 2.61951 R48 2.62515 0.00000 -0.00000 0.00344 0.00344 2.62859 R49 2.04654 0.00000 -0.00000 0.00322 0.00322 2.04976 R50 2.61111 0.00000 -0.00000 0.00180 0.00181 2.61291 R51 2.04715 0.00000 -0.00000 0.00267 0.00267 2.04981 A1 1.55983 0.00000 0.00000 0.00938 0.00939 1.56923 A2 1.87129 0.00000 0.00000 0.01474 0.01474 1.88604 A3 1.91139 0.00000 -0.00000 0.01069 0.01070 1.92209 A4 2.10248 0.00000 0.00000 -0.00066 -0.00066 2.10182 A5 2.26616 -0.00000 -0.00000 -0.00984 -0.00985 2.25631 A6 1.78736 0.00000 -0.00000 0.00265 0.00264 1.78999 A7 1.78766 -0.00000 0.00000 -0.00190 -0.00191 1.78575 A8 1.96260 -0.00000 -0.00000 -0.00092 -0.00094 1.96166 A9 2.00995 0.00000 0.00000 -0.00204 -0.00206 2.00789 A10 2.12365 -0.00000 -0.00000 0.00170 0.00171 2.12536 A11 2.14956 -0.00000 0.00000 0.00036 0.00037 2.14993 A12 1.92835 -0.00000 0.00000 -0.00940 -0.00938 1.91897 A13 2.14303 0.00000 -0.00000 0.00810 0.00810 2.15112 A14 2.21180 0.00000 0.00000 0.00129 0.00128 2.21309 A15 1.95291 0.00000 0.00000 0.00806 0.00802 1.96093 A16 1.91093 0.00000 -0.00000 0.00194 0.00195 1.91288 A17 1.85398 -0.00000 0.00000 -0.01191 -0.01205 1.84193 A18 1.92479 -0.00000 -0.00000 -0.01754 -0.01748 1.90731 A19 1.91805 0.00000 -0.00000 0.02163 0.02166 1.93972 A20 1.90135 -0.00000 -0.00000 -0.00198 -0.00190 1.89945 A21 1.91807 0.00000 0.00000 0.01602 0.01606 1.93413 A22 1.92542 0.00000 -0.00000 0.00343 0.00346 1.92889 A23 1.86601 -0.00000 0.00000 0.00063 0.00066 1.86668 A24 1.91940 -0.00000 -0.00000 -0.01137 -0.01142 1.90798 A25 1.90637 -0.00000 -0.00000 -0.01031 -0.01035 1.89602 A26 1.92782 0.00000 0.00000 0.00200 0.00189 1.92971 A27 1.93838 0.00000 0.00000 0.01317 0.01318 1.95156 A28 1.92829 -0.00000 -0.00000 -0.00282 -0.00279 1.92550 A29 1.88523 -0.00000 0.00000 -0.00953 -0.00953 1.87570 A30 1.91050 -0.00000 0.00000 -0.00881 -0.00880 1.90170 A31 1.90815 -0.00000 -0.00000 -0.00138 -0.00134 1.90681 A32 1.89248 0.00000 -0.00000 0.00939 0.00938 1.90185 A33 1.91398 0.00000 0.00000 0.00588 0.00588 1.91987 A34 1.93145 -0.00000 0.00000 -0.00296 -0.00296 1.92849 A35 1.93000 -0.00000 0.00000 -0.00238 -0.00239 1.92761 A36 1.90149 -0.00000 -0.00000 -0.00039 -0.00039 1.90111 A37 1.89358 -0.00000 -0.00000 -0.00153 -0.00153 1.89205 A38 1.89263 0.00000 -0.00000 0.00137 0.00136 1.89399 A39 1.98376 -0.00000 0.00000 -0.00374 -0.00375 1.98001 A40 2.13780 0.00000 -0.00000 0.01814 0.01814 2.15594 A41 2.16148 -0.00000 0.00000 -0.01435 -0.01435 2.14714 A42 1.92862 -0.00000 -0.00000 -0.00210 -0.00211 1.92651 A43 2.11514 -0.00000 -0.00000 -0.00141 -0.00142 2.11372 A44 2.23918 0.00000 0.00000 0.00333 0.00332 2.24249 A45 1.98987 -0.00000 0.00000 -0.00252 -0.00253 1.98734 A46 2.08302 -0.00000 0.00000 -0.01216 -0.01215 2.07087 A47 2.21023 0.00000 -0.00000 0.01464 0.01465 2.22487 A48 2.11537 0.00000 -0.00000 0.01203 0.01203 2.12740 A49 2.09193 -0.00000 0.00000 -0.00861 -0.00861 2.08332 A50 2.07588 -0.00000 0.00000 -0.00343 -0.00343 2.07246 A51 2.10804 0.00000 0.00000 0.00044 0.00044 2.10848 A52 2.09622 0.00000 0.00000 0.00195 0.00195 2.09817 A53 2.07874 -0.00000 -0.00000 -0.00246 -0.00246 2.07628 A54 2.09142 0.00000 0.00000 0.00100 0.00100 2.09242 A55 2.10213 -0.00000 0.00000 0.00046 0.00046 2.10259 A56 2.08960 -0.00000 -0.00000 -0.00145 -0.00145 2.08814 A57 2.09402 0.00000 0.00000 0.00152 0.00152 2.09554 A58 2.09750 -0.00000 -0.00000 0.00040 0.00040 2.09790 A59 2.09166 -0.00000 -0.00000 -0.00192 -0.00192 2.08974 A60 2.09290 0.00000 -0.00000 0.00122 0.00122 2.09412 A61 2.08973 -0.00000 -0.00000 -0.00139 -0.00139 2.08834 A62 2.10055 0.00000 0.00000 0.00017 0.00017 2.10072 A63 2.10640 0.00000 0.00000 0.00269 0.00268 2.10909 A64 2.08099 -0.00000 -0.00000 -0.00170 -0.00170 2.07929 A65 2.09578 -0.00000 0.00000 -0.00102 -0.00103 2.09475 A66 2.10508 0.00000 -0.00000 0.02002 0.02002 2.12510 A67 2.13234 -0.00000 0.00000 -0.02010 -0.02010 2.11224 A68 2.04530 -0.00000 -0.00000 0.00016 0.00016 2.04546 A69 2.09118 0.00000 0.00000 -0.00074 -0.00075 2.09043 A70 2.09001 0.00000 0.00000 0.00297 0.00297 2.09298 A71 2.10194 -0.00000 -0.00000 -0.00224 -0.00224 2.09970 A72 2.07174 -0.00000 -0.00000 -0.00005 -0.00005 2.07168 A73 2.07411 0.00000 0.00000 -0.00040 -0.00039 2.07371 A74 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0.98207 -0.00000 0.00000 -0.00436 -0.00435 0.97772 D63 2.39222 -0.00000 -0.00000 -0.02405 -0.02407 2.36815 D64 -0.76855 -0.00000 -0.00000 -0.02111 -0.02112 -0.78967 D65 -1.75106 -0.00000 -0.00000 -0.01529 -0.01528 -1.76634 D66 1.37136 -0.00000 -0.00000 -0.01235 -0.01233 1.35903 D67 0.32931 -0.00000 -0.00000 -0.01650 -0.01651 0.31280 D68 -2.83145 -0.00000 -0.00000 -0.01356 -0.01356 -2.84501 D69 -0.01316 0.00000 0.00000 0.00767 0.00765 -0.00551 D70 3.14046 0.00000 0.00000 0.01108 0.01109 -3.13164 D71 3.10428 -0.00000 0.00000 -0.00108 -0.00111 3.10317 D72 -0.02529 0.00000 0.00000 0.00233 0.00233 -0.02296 D73 2.85369 -0.00000 0.00000 -0.00555 -0.00554 2.84815 D74 -0.28887 -0.00000 0.00000 -0.00827 -0.00827 -0.29713 D75 -0.30050 -0.00000 0.00000 -0.00905 -0.00905 -0.30955 D76 2.84013 -0.00000 0.00000 -0.01177 -0.01178 2.82835 D77 3.12811 -0.00000 -0.00000 -0.00161 -0.00163 3.12648 D78 -0.03432 -0.00000 0.00000 -0.00546 -0.00547 -0.03979 D79 -0.01253 0.00000 0.00000 0.00109 0.00109 -0.01144 D80 3.10822 -0.00000 0.00000 -0.00276 -0.00276 3.10547 D81 -3.13129 0.00000 0.00000 0.00605 0.00603 -3.12526 D82 0.00515 -0.00000 0.00000 -0.00035 -0.00037 0.00478 D83 0.00936 0.00000 -0.00000 0.00340 0.00340 0.01276 D84 -3.13739 -0.00000 0.00000 -0.00300 -0.00300 -3.14039 D85 0.00666 -0.00000 0.00000 -0.00405 -0.00405 0.00261 D86 3.13845 -0.00000 0.00000 -0.00308 -0.00307 3.13538 D87 -3.11430 -0.00000 -0.00000 -0.00029 -0.00030 -3.11460 D88 0.01749 0.00000 -0.00000 0.00068 0.00067 0.01817 D89 3.14112 0.00000 -0.00000 0.00326 0.00326 -3.13881 D90 0.00250 0.00000 -0.00000 0.00261 0.00261 0.00511 D91 0.00926 0.00000 -0.00000 0.00229 0.00228 0.01154 D92 -3.12936 0.00000 -0.00000 0.00163 0.00163 -3.12773 D93 3.13895 0.00000 -0.00000 0.00115 0.00115 3.14010 D94 -0.00106 0.00000 -0.00000 0.00109 0.00109 0.00003 D95 -0.00563 0.00000 -0.00000 0.00181 0.00181 -0.00382 D96 3.13755 0.00000 -0.00000 0.00175 0.00174 3.13929 D97 -0.00038 -0.00000 0.00000 -0.00484 -0.00485 -0.00523 D98 -3.13678 0.00000 -0.00000 0.00162 0.00161 -3.13517 D99 3.13962 -0.00000 0.00000 -0.00478 -0.00479 3.13483 D100 0.00323 0.00000 -0.00000 0.00168 0.00167 0.00490 D101 -3.11103 0.00000 0.00000 0.00120 0.00118 -3.10986 D102 0.01924 -0.00000 0.00000 -0.00064 -0.00066 0.01858 D103 -0.00133 0.00000 -0.00000 0.00364 0.00365 0.00233 D104 3.12895 0.00000 -0.00000 0.00181 0.00181 3.13077 D105 -0.02424 -0.00000 -0.00000 -0.00971 -0.00970 -0.03394 D106 3.10847 0.00000 -0.00000 0.00017 0.00013 3.10860 D107 -3.13341 -0.00000 0.00000 -0.01299 -0.01294 3.13683 D108 -0.00070 -0.00000 0.00000 -0.00311 -0.00312 -0.00381 D109 -3.14079 -0.00000 -0.00000 -0.00079 -0.00079 -3.14158 D110 0.00246 -0.00000 -0.00000 -0.00160 -0.00161 0.00085 D111 0.01220 0.00000 -0.00000 0.00103 0.00102 0.01322 D112 -3.12774 0.00000 -0.00000 0.00021 0.00020 -3.12754 D113 -3.14142 -0.00000 0.00000 -0.00203 -0.00204 3.13973 D114 -0.00177 0.00000 0.00000 -0.00014 -0.00014 -0.00191 D115 -0.00148 -0.00000 0.00000 -0.00121 -0.00121 -0.00270 D116 3.13816 0.00000 -0.00000 0.00067 0.00068 3.13885 D117 -0.00055 0.00000 -0.00000 0.00181 0.00183 0.00128 D118 3.14123 0.00000 -0.00000 0.00402 0.00404 -3.13792 D119 -3.14016 0.00000 0.00000 -0.00011 -0.00011 -3.14026 D120 0.00162 0.00000 0.00000 0.00210 0.00210 0.00372 D121 3.13450 0.00000 -0.00000 0.01002 0.01005 -3.13864 D122 0.00165 -0.00000 -0.00000 0.00037 0.00036 0.00201 D123 -0.00727 0.00000 -0.00000 0.00788 0.00791 0.00064 D124 -3.14012 -0.00000 -0.00000 -0.00178 -0.00179 3.14128 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.267248 0.000006 NO RMS Displacement 0.063779 0.000004 NO Predicted change in Energy=-6.291406D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.000329 7.945849 6.656255 2 9 0 -2.010404 10.722502 2.855830 3 9 0 2.397916 9.509200 -0.042530 4 8 0 1.078724 8.390823 4.464647 5 7 0 1.095991 11.157689 5.113002 6 7 0 2.024779 10.911311 6.036689 7 7 0 2.765432 12.451706 4.562802 8 7 0 -0.521851 7.384184 6.489048 9 7 0 3.819770 4.269955 11.915016 10 6 0 3.006112 11.711766 5.676560 11 6 0 1.548609 12.074108 4.232406 12 6 0 -0.132754 10.414229 5.100709 13 6 0 -0.059639 9.163376 4.173113 14 6 0 -1.360580 8.311401 4.349266 15 6 0 -1.355564 7.070295 3.447984 16 6 0 -1.510027 7.873198 5.787061 17 6 0 -2.224814 7.280023 8.036235 18 6 0 -0.905330 7.044863 7.773188 19 6 0 3.029713 4.751833 11.219813 20 6 0 0.104479 6.469390 8.685360 21 6 0 -0.091980 6.421105 10.068907 22 6 0 0.861800 5.860552 10.901410 23 6 0 2.038249 5.337901 10.359235 24 6 0 2.247659 5.389737 8.980454 25 6 0 1.290194 5.952891 8.156661 26 6 0 0.080306 9.633704 2.732769 27 6 0 1.203305 9.332035 1.970118 28 6 0 1.304890 9.813470 0.674127 29 6 0 0.321056 10.597394 0.091853 30 6 0 -0.807143 10.902661 0.846063 31 6 0 -0.899791 10.416420 2.137120 32 1 0 3.930122 11.768934 6.237579 33 1 0 0.968339 12.424506 3.391480 34 1 0 0.972076 8.022318 5.356303 35 1 0 -2.212644 8.950954 4.080407 36 1 0 -2.776169 7.074862 8.940875 37 1 0 -0.988330 6.845214 10.508028 38 1 0 0.706424 5.831175 11.973783 39 1 0 3.161707 4.985840 8.561469 40 1 0 1.449174 5.987989 7.087798 41 1 0 1.997221 8.734716 2.393314 42 1 0 0.444617 10.954102 -0.925022 43 1 0 -1.616423 11.507954 0.451989 44 1 0 -0.945943 11.058422 4.771879 45 1 0 -0.309495 10.125670 6.136031 46 1 0 -0.473553 6.466220 3.651315 47 1 0 -2.247162 6.465842 3.624954 48 1 0 -1.338102 7.362722 2.396612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.809676 0.000000 3 F 8.744074 5.413490 0.000000 4 O 4.651862 4.191387 4.827595 0.000000 5 N 5.429308 3.864441 5.567048 2.841868 0.000000 6 N 5.867668 5.141616 6.249964 3.117563 1.332872 7 N 7.611129 5.358406 5.477453 4.398339 2.182712 8 N 2.546817 5.153681 7.463393 2.770084 4.330157 9 N 9.363787 12.557672 13.132184 8.944433 10.056205 10 C 7.156763 5.839571 6.158667 4.026440 2.067162 11 C 6.603817 4.048256 5.057188 3.720392 1.349124 12 C 4.090918 2.942802 5.803126 2.442627 1.436209 13 C 4.036833 2.823400 4.891913 1.406308 2.489209 14 C 2.853875 2.909644 5.903294 2.443323 3.836586 15 C 3.710101 3.757402 5.676315 2.950111 5.048683 16 C 1.726782 4.118376 7.206431 2.952685 4.246595 17 C 1.717293 6.223603 9.571066 4.990339 5.882970 18 C 2.539358 6.239121 8.835714 4.085894 5.291240 19 C 8.209093 11.445867 12.242225 7.917125 9.059107 20 C 3.992121 7.519648 9.522414 4.738722 5.977039 21 C 4.735983 8.614571 10.861725 6.054591 6.957550 22 C 6.106213 9.829520 11.637959 6.919627 7.849852 23 C 6.775007 10.083977 11.212752 6.707249 7.891815 24 C 6.283072 9.169542 9.920020 5.546661 7.039375 25 C 4.963032 7.857604 9.005615 4.429357 6.032537 26 C 5.266204 2.360443 3.617886 2.353931 3.003274 27 C 6.446079 3.611898 2.347175 2.669096 3.636241 28 C 7.603208 4.071527 1.341970 4.055011 4.642647 29 C 7.820081 3.618138 2.348526 4.956243 5.111398 30 C 6.878308 2.349352 3.606070 4.791656 4.679073 31 C 5.562244 1.357825 4.055711 3.665371 3.659030 32 H 7.926060 6.915280 6.847905 4.762918 3.109758 33 H 6.816703 3.472268 4.726004 4.175460 2.141204 34 H 4.180398 4.736934 5.778514 0.970680 3.147238 35 H 2.875009 2.163070 6.210274 3.360728 4.108892 36 H 2.455271 7.135786 10.648883 6.052154 6.805565 37 H 4.482822 8.639104 11.396392 6.571459 7.214440 38 H 6.818209 10.697818 12.679936 7.942137 8.694472 39 H 7.096632 9.602829 9.750536 5.719850 7.365516 40 H 4.880319 7.231448 8.008784 3.576558 5.545300 41 H 6.615926 4.497362 2.587221 2.291794 3.752295 42 H 8.853982 4.513934 2.584940 6.001751 6.076468 43 H 7.286748 2.559415 4.511594 5.751673 5.404156 44 H 4.178455 2.217468 6.063003 3.362997 2.072610 45 H 3.501834 3.742862 6.773826 2.780355 2.021644 46 H 4.195660 4.594632 5.581179 2.602915 5.158476 47 H 3.456366 4.332061 6.655014 3.933465 5.950158 48 H 4.609511 3.457020 4.951223 3.342874 5.263588 6 7 8 9 10 6 N 0.000000 7 N 2.256929 0.000000 8 N 4.373851 6.340066 0.000000 9 N 9.048996 11.050236 7.615065 0.000000 10 C 1.316600 1.358637 5.642218 9.744789 0.000000 11 C 2.198698 1.316206 5.601306 11.184161 2.083551 12 C 2.403767 3.583313 3.355601 9.990462 3.444950 13 C 3.297422 4.352701 2.956809 9.946479 4.260689 14 C 4.589944 5.849077 2.478279 10.020473 5.691413 15 C 5.734240 6.869135 3.168861 10.310995 6.747889 16 C 4.667686 6.382875 1.307062 8.884927 5.928096 17 C 5.936622 7.982080 2.303198 7.787325 7.250586 18 C 5.152706 7.281141 1.382466 6.868873 6.440125 19 C 8.112573 10.182027 6.474798 1.157456 8.897689 20 C 5.516672 7.737200 2.460269 5.391806 6.704838 21 C 6.395419 8.651597 3.731983 4.830875 7.542014 22 C 7.108318 9.340507 4.868766 3.508131 8.132271 23 C 7.053189 9.205088 5.071462 2.595146 7.968083 24 C 6.261247 8.345966 4.225531 3.512420 7.173494 25 C 5.442410 7.571443 2.848340 4.832831 6.500763 26 C 4.040933 4.301169 4.419566 11.272402 4.641614 27 C 4.439137 4.346792 5.214501 11.461742 4.759301 28 C 5.520921 4.920901 6.561381 12.783300 5.614447 29 C 6.192115 5.422438 7.208281 13.858740 6.296054 30 C 5.912906 5.383027 6.656151 13.708495 6.207194 31 C 4.899456 4.843572 5.317572 12.476399 5.427857 32 H 2.099097 2.151176 6.253745 9.406389 1.082500 33 H 3.225361 2.145293 6.100855 12.135816 3.143582 34 H 3.149189 4.844094 1.980441 8.075042 4.225150 35 H 5.062192 6.104851 3.333932 10.939966 6.115979 36 H 6.797186 8.876222 3.345009 7.760118 8.098852 37 H 6.753135 8.992730 4.081702 5.632886 7.936118 38 H 7.924325 10.148575 5.831193 3.483358 8.917675 39 H 6.540514 8.478533 4.859587 3.491678 7.320177 40 H 5.067075 7.063128 2.488534 5.645653 6.097316 41 H 4.244115 4.371824 4.994467 10.673265 4.545370 42 H 7.138919 6.143714 8.285337 14.863918 7.121530 43 H 6.693519 6.081949 7.392540 14.606224 6.978932 44 H 3.232116 3.969793 4.077811 10.946219 4.106585 45 H 2.464941 4.164213 2.772267 9.205265 3.704060 46 H 5.629432 6.866431 2.982904 9.567912 6.612520 47 H 6.620282 7.863601 3.467432 10.504985 7.702316 48 H 6.095212 6.886881 4.173100 11.259168 6.967383 11 12 13 14 15 11 C 0.000000 12 C 2.517167 0.000000 13 C 3.326010 1.558979 0.000000 14 C 4.757626 2.548355 1.565036 0.000000 15 C 5.838466 3.925387 2.566363 1.533844 0.000000 16 C 5.424007 2.970656 2.524482 1.510500 2.477861 17 C 7.189652 4.776744 4.812350 3.924842 4.674573 18 C 6.622104 4.369399 4.261905 3.678942 4.348650 19 C 10.229039 8.916690 8.869148 8.896607 9.219938 20 C 7.302546 5.335519 5.257839 4.933672 5.470185 21 C 8.289313 6.374142 6.502421 6.156042 6.771611 22 C 9.140874 7.441320 7.551667 7.340042 7.869800 23 C 9.118895 7.624595 7.569907 7.517544 7.892056 24 C 8.228818 6.779699 6.532573 6.557699 6.812909 25 C 7.275703 5.591705 5.291306 5.204366 5.515457 26 C 3.218757 2.502349 1.521638 2.537262 3.023957 27 C 3.571575 3.571666 2.544929 3.643562 3.721205 28 C 4.222704 4.692798 3.811491 4.782006 4.722002 29 C 4.564181 5.032706 4.342582 5.116564 5.149281 30 C 4.288260 4.335363 3.827941 4.392419 4.664523 31 C 3.623924 3.061244 2.534017 3.088207 3.622518 32 H 3.128171 4.431101 5.193183 6.596347 7.602468 33 H 1.080116 2.859210 3.507514 4.822743 5.837061 34 H 4.244118 2.647115 1.940719 2.557143 3.156888 35 H 4.891239 2.740097 2.165443 1.098784 2.161347 36 H 8.115777 5.734622 5.871369 4.961431 5.673623 37 H 8.553410 6.535210 6.809368 6.341815 7.073171 38 H 9.980601 8.303479 8.517093 8.279933 8.858695 39 H 8.460875 7.231718 6.861964 7.018055 7.134313 40 H 6.723391 5.103197 4.566726 4.559881 4.720825 41 H 3.838626 3.832433 2.753563 3.908935 3.888932 42 H 5.391872 6.077356 5.426965 6.169336 6.119459 43 H 4.962813 5.000810 4.665553 5.046996 5.360675 44 H 2.746896 1.088297 2.176064 2.810098 4.222042 45 H 3.297385 1.089218 2.200338 2.754792 4.201806 46 H 5.989592 4.219439 2.778173 2.163018 1.088207 47 H 6.799229 4.715754 3.516023 2.171806 1.091617 48 H 5.822405 4.251670 2.834215 2.171026 1.091421 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.235285 1.365845 0.000000 19 C 7.737373 6.643565 5.711547 0.000000 20 C 3.602422 2.550312 1.477478 4.234436 0.000000 21 C 4.738527 3.068953 2.514147 3.722367 1.398259 22 C 5.986056 4.444244 3.783003 2.455705 2.419730 23 C 6.318446 5.228945 4.273875 1.437731 2.796710 24 C 5.521372 4.946488 3.760090 2.456269 2.417841 25 C 4.140510 3.759131 2.481891 3.721742 1.397217 26 C 3.867459 6.243408 5.751469 10.225535 6.741424 27 C 4.905041 7.263645 6.584309 10.481931 7.382184 28 C 6.150651 8.548556 7.933910 11.823987 8.763773 29 C 6.573394 8.977729 8.551457 12.858417 9.536021 30 C 5.838249 8.175076 7.929521 12.655782 9.052045 31 C 4.490260 6.811185 6.567548 11.402800 7.711489 32 H 6.706336 7.827434 6.932282 8.652924 6.979423 33 H 5.709247 7.631231 7.186832 11.153563 8.014663 34 H 2.523614 4.237116 3.212695 7.022157 3.774511 35 H 2.137264 4.294268 4.356476 9.802348 5.721260 36 H 3.490988 1.079100 2.205545 6.655695 2.954660 37 H 4.859675 2.797804 2.743373 4.586235 2.158145 38 H 6.881718 5.118164 4.660020 2.670416 3.403437 39 H 6.152989 5.878244 4.626203 2.671886 3.400428 40 H 3.742031 4.008375 2.670286 4.593444 2.142932 41 H 4.955857 7.196129 6.342196 9.738403 6.950110 42 H 7.639676 10.046335 9.631374 13.879765 10.610739 43 H 6.456451 8.704386 8.603766 13.534318 9.804949 44 H 3.390344 5.154399 5.011802 9.856711 6.121922 45 H 2.576177 3.921343 3.539304 8.116235 4.476476 46 H 2.759579 4.791316 4.184626 8.514349 5.067123 47 H 2.683044 4.485844 4.398139 9.405590 5.580138 48 H 3.432971 5.709505 5.403323 10.185451 6.513635 21 22 23 24 25 21 C 0.000000 22 C 1.384549 0.000000 23 C 2.407383 1.396835 0.000000 24 C 2.778914 2.415025 1.395556 0.000000 25 C 2.405476 2.779513 2.406061 1.382938 0.000000 26 C 8.010579 9.031837 8.969416 7.857623 6.665644 27 C 8.702968 9.588315 9.328854 8.110315 7.049786 28 C 10.085696 10.973568 10.694384 9.457976 8.419774 29 C 10.823751 11.814254 11.663196 10.480397 9.356910 30 C 10.278942 11.371817 11.382585 10.290407 9.074353 31 C 8.917866 10.033539 10.100822 9.055673 7.807304 32 H 7.710749 8.128646 7.869270 7.144802 6.669217 33 H 9.041743 9.974762 9.995713 9.075311 8.043155 34 H 5.089669 5.952613 5.776863 4.657474 3.496531 35 H 6.838090 8.094990 8.399281 7.522435 6.154194 36 H 2.984078 4.307326 5.311063 5.299062 4.290585 37 H 1.084499 2.132437 3.384421 3.863097 3.393647 38 H 2.148027 1.083969 2.150312 3.395628 3.863422 39 H 3.862490 3.395588 2.148969 1.083588 2.145138 40 H 3.383748 3.860684 3.387023 2.139540 1.081191 41 H 8.284460 9.051944 8.660019 7.392025 6.438525 42 H 11.903884 12.883430 12.704953 11.503546 10.402119 43 H 10.985675 12.133636 12.230277 11.184741 9.933233 44 H 7.091718 8.237532 8.535121 7.748883 6.521005 45 H 5.407275 6.501692 6.802212 6.087598 4.904492 46 H 6.429083 7.396882 7.251099 6.079764 4.865434 47 H 6.794950 7.935920 8.061485 7.074094 5.771687 48 H 7.829660 8.912220 8.882736 7.752247 6.486426 26 27 28 29 30 26 C 0.000000 27 C 1.390600 0.000000 28 C 2.402068 1.386251 0.000000 29 C 2.821542 2.430510 1.386185 0.000000 30 C 2.440795 2.787879 2.382558 1.390991 0.000000 31 C 1.388537 2.372087 2.713764 2.388794 1.382693 32 H 5.627075 5.620074 6.455050 7.222728 7.229146 33 H 3.001845 3.411577 3.783487 3.826859 3.456515 34 H 3.205424 3.638004 5.024118 5.896548 5.639526 35 H 2.745887 4.033268 4.971893 5.003895 4.030579 36 H 7.297102 8.338015 9.617387 10.015300 9.168156 37 H 8.329003 9.158791 10.524970 11.148545 10.480900 38 H 10.012372 10.610195 11.995794 12.808030 12.322216 39 H 8.066685 8.134535 9.432070 10.549561 10.501811 40 H 5.842201 6.118312 7.469290 8.453550 8.258584 41 H 2.144288 1.079901 2.144443 3.402325 3.867612 42 H 3.905843 3.404195 2.144385 1.084685 2.169399 43 H 3.404946 3.871718 3.384477 2.170862 1.084715 44 H 2.690906 3.930591 4.838152 4.870367 3.931355 45 H 3.460659 4.502583 5.704042 6.095261 5.369835 46 H 3.344165 3.721716 4.819813 5.510697 5.259537 47 H 4.030936 4.781136 5.703601 6.012343 5.429663 48 H 2.698563 3.243276 3.994812 4.304396 3.900934 31 32 33 34 35 31 C 0.000000 32 H 6.478512 0.000000 33 H 3.015914 4.159593 0.000000 34 H 4.427048 4.854257 4.820768 0.000000 35 H 2.765418 7.094221 4.760129 3.554253 0.000000 36 H 7.808834 8.620700 8.569470 5.272208 5.240366 37 H 9.101288 8.165226 9.252151 5.636403 6.873674 38 H 10.971069 8.863027 10.825735 6.975867 8.975487 39 H 9.341265 7.211192 9.320590 4.928262 8.042741 40 H 7.045413 6.348015 7.437924 2.713704 5.588602 41 H 3.359530 5.265070 3.958469 3.215235 4.540485 42 H 3.387218 8.007218 4.590050 6.951878 6.010653 43 H 2.131824 8.019059 4.020157 6.549983 4.478743 44 H 2.712241 5.140925 2.726932 3.638444 2.554229 45 H 4.052687 4.548075 3.801324 2.583504 3.037684 46 H 4.251887 7.362057 6.135775 2.723649 3.063080 47 H 4.431266 8.550288 6.774926 3.972868 2.526739 48 H 3.095888 7.869048 5.650759 3.812055 2.474363 36 37 38 39 40 36 H 0.000000 37 H 2.388529 0.000000 38 H 4.782650 2.459452 0.000000 39 H 6.306055 4.946632 4.287994 0.000000 40 H 4.740117 4.286517 4.944605 2.471594 0.000000 41 H 8.271090 8.850554 10.093667 7.311378 5.466539 42 H 11.079616 12.233189 13.881358 11.532399 9.480332 43 H 9.646683 11.102232 13.052707 11.451295 9.159795 44 H 6.049711 7.117325 9.051069 8.252880 6.067071 45 H 4.822765 5.507864 7.318069 6.659568 4.595561 46 H 5.801028 6.886446 8.429656 6.286195 3.966736 47 H 5.376781 7.007516 8.878594 7.470974 5.087488 48 H 6.706585 8.135430 9.912010 7.993955 5.627257 41 42 43 44 45 41 H 0.000000 42 H 4.283410 0.000000 43 H 4.951566 2.539842 0.000000 44 H 4.440652 5.865084 4.394664 0.000000 45 H 4.611249 7.149367 5.993921 1.770876 0.000000 46 H 3.582369 6.475105 6.079549 4.750487 4.426319 47 H 4.967847 6.934870 5.990695 4.909215 4.842974 48 H 3.606488 5.206663 4.587152 4.410655 4.761845 46 47 48 46 H 0.000000 47 H 1.773805 0.000000 48 H 1.767892 1.771894 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2316702 0.0735452 0.0660268 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.1349016144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3132.0938225624 Hartrees. 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-44707.chk" B after Tr= -0.010423 0.020431 -0.026847 Rot= 1.000000 -0.000879 -0.000108 0.000385 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RCAM-B3LYP) = -1794.79688646 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.004683246 0.001769119 -0.000381329 2 9 -0.002275402 0.003169464 -0.002397440 3 9 -0.000847045 0.000225573 0.000638847 4 8 -0.000410083 0.004276593 -0.004230565 5 7 -0.008880615 0.003291440 -0.012036220 6 7 0.008749798 -0.001875901 0.008838725 7 7 -0.000922151 0.000462819 0.000743989 8 7 -0.005959511 0.002261142 -0.001802990 9 7 -0.001301287 0.001227872 -0.001361124 10 6 0.005509341 0.001111775 0.000548282 11 6 0.002522360 -0.000237499 0.001535921 12 6 -0.002167736 -0.004086639 -0.000534835 13 6 0.001625620 -0.002293246 0.004328842 14 6 -0.003236708 0.001161424 0.002092585 15 6 -0.000163273 0.002430411 -0.001023799 16 6 0.010452697 -0.001929464 0.001201791 17 6 0.002999044 -0.001763797 0.001373812 18 6 0.001307550 0.000707839 -0.001223957 19 6 -0.000448346 -0.000583611 0.000178359 20 6 -0.001803967 0.000582872 -0.000618437 21 6 -0.000540558 0.000619796 -0.000119279 22 6 -0.000408789 0.000145055 0.000169282 23 6 0.001231439 -0.000445523 0.001604322 24 6 0.001239716 -0.000382903 0.000047981 25 6 -0.000602123 -0.000336418 -0.000116694 26 6 -0.000444832 -0.001215347 0.000445293 27 6 0.000555689 0.000536451 -0.000977710 28 6 -0.000977784 0.000446598 0.000109787 29 6 0.000348565 -0.000528892 0.001028165 30 6 0.000105641 0.000049927 0.000031305 31 6 -0.000900460 0.000520306 -0.002976975 32 1 -0.001217608 -0.000159237 -0.000903309 33 1 -0.000343815 -0.000383852 0.000028156 34 1 -0.002286187 -0.000428574 0.002223190 35 1 0.003036461 -0.004099645 0.002594991 36 1 0.000203957 -0.000096616 0.000324970 37 1 -0.000355478 -0.000055140 -0.000410515 38 1 -0.000226654 0.000063047 -0.000097460 39 1 0.000195506 0.000011809 -0.000226504 40 1 0.000255079 0.000076766 -0.001145805 41 1 0.000684189 -0.000696041 0.000710237 42 1 -0.000161092 -0.000401465 0.001182918 43 1 0.000874269 -0.000534428 0.000133724 44 1 -0.000546613 0.001060224 0.000728466 45 1 -0.000991213 -0.002633238 -0.000535966 46 1 0.001613762 -0.000701788 0.000770209 47 1 -0.000275866 -0.000203537 -0.000160033 48 1 -0.000132240 -0.000135520 -0.000333204 ------------------------------------------------------------------- Cartesian Forces: Max 0.012036220 RMS 0.002451212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013914409 RMS 0.001960462 Search for a local minimum. Step number 51 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search 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 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 30 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= -1 0 0 1 1 0 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00091 0.00232 0.00327 0.00485 0.00646 Eigenvalues --- 0.00885 0.00968 0.01232 0.01315 0.01678 Eigenvalues --- 0.01738 0.01869 0.02001 0.02114 0.02135 Eigenvalues --- 0.02139 0.02158 0.02182 0.02212 0.02224 Eigenvalues --- 0.02231 0.02234 0.02250 0.02266 0.02271 Eigenvalues --- 0.02276 0.02305 0.02362 0.02386 0.02516 Eigenvalues --- 0.02744 0.02972 0.03466 0.04342 0.04571 Eigenvalues --- 0.04842 0.05267 0.05418 0.05557 0.05626 Eigenvalues --- 0.05629 0.05761 0.06206 0.06605 0.07292 Eigenvalues --- 0.07595 0.07942 0.08278 0.09701 0.11795 Eigenvalues --- 0.13093 0.14970 0.15062 0.15639 0.15760 Eigenvalues --- 0.15938 0.15970 0.15991 0.16001 0.16010 Eigenvalues --- 0.16017 0.16061 0.16182 0.16792 0.17906 Eigenvalues --- 0.18526 0.19558 0.19756 0.21504 0.21792 Eigenvalues --- 0.22101 0.22400 0.22620 0.22986 0.23356 Eigenvalues --- 0.23571 0.23711 0.23888 0.24572 0.24780 Eigenvalues --- 0.25012 0.25128 0.25245 0.25384 0.26360 Eigenvalues --- 0.27019 0.27803 0.29114 0.29832 0.31370 Eigenvalues --- 0.32484 0.33034 0.33866 0.34346 0.34557 Eigenvalues --- 0.34778 0.34858 0.35018 0.35308 0.35469 Eigenvalues --- 0.35528 0.35549 0.35590 0.35621 0.35724 Eigenvalues --- 0.35848 0.36065 0.36137 0.36874 0.37587 Eigenvalues --- 0.38424 0.39589 0.40799 0.42056 0.42808 Eigenvalues --- 0.43708 0.44600 0.45066 0.45696 0.46091 Eigenvalues --- 0.46790 0.47027 0.47230 0.47796 0.47890 Eigenvalues --- 0.48276 0.48747 0.49009 0.50226 0.52477 Eigenvalues --- 0.53257 0.53832 0.56083 0.56663 0.57046 Eigenvalues --- 0.63987 0.64960 1.29835 RFO step: Lambda=-2.75121734D-03 EMin= 9.09960191D-04 Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.559 Iteration 1 RMS(Cart)= 0.03362237 RMS(Int)= 0.00025115 Iteration 2 RMS(Cart)= 0.00062458 RMS(Int)= 0.00000684 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26315 0.00335 0.00000 0.01093 0.01093 3.27407 R2 3.24521 0.00080 0.00000 0.00390 0.00391 3.24912 R3 2.56592 0.00131 0.00000 0.00112 0.00112 2.56704 R4 2.53596 -0.00108 0.00000 -0.00088 -0.00088 2.53507 R5 2.65754 -0.00471 0.00000 -0.00365 -0.00365 2.65389 R6 1.83432 0.00246 0.00000 0.00319 0.00319 1.83751 R7 2.51876 0.01391 0.00000 0.01954 0.01954 2.53830 R8 2.54947 -0.00038 0.00000 -0.00207 -0.00206 2.54741 R9 2.71404 0.00577 0.00000 0.00700 0.00700 2.72104 R10 2.48801 0.00233 0.00000 0.00076 0.00076 2.48877 R11 2.56745 0.00017 0.00000 0.00044 0.00044 2.56789 R12 2.48727 0.00124 0.00000 -0.00099 -0.00098 2.48629 R13 2.46999 -0.00675 0.00000 -0.00869 -0.00870 2.46129 R14 2.61248 -0.00211 0.00000 -0.00181 -0.00181 2.61067 R15 2.18727 -0.00222 0.00000 -0.00089 -0.00089 2.18639 R16 2.04563 -0.00152 0.00000 -0.00211 -0.00211 2.04352 R17 2.04112 0.00004 0.00000 0.00049 0.00049 2.04161 R18 2.94604 -0.00380 0.00000 -0.00853 -0.00853 2.93751 R19 2.05658 0.00082 0.00000 0.00220 0.00220 2.05878 R20 2.05832 0.00035 0.00000 0.00028 0.00028 2.05861 R21 2.95749 -0.00202 0.00000 -0.00380 -0.00380 2.95369 R22 2.87548 0.00217 0.00000 0.00159 0.00159 2.87707 R23 2.89855 -0.00068 0.00000 -0.00035 -0.00035 2.89820 R24 2.85443 -0.00317 0.00000 -0.00600 -0.00600 2.84843 R25 2.07640 -0.00538 0.00000 -0.00694 -0.00694 2.06946 R26 2.05641 0.00184 0.00000 0.00273 0.00273 2.05915 R27 2.06286 0.00031 0.00000 0.00058 0.00058 2.06344 R28 2.06249 0.00028 0.00000 0.00005 0.00005 2.06254 R29 2.58107 -0.00227 0.00000 -0.00220 -0.00220 2.57887 R30 2.03920 0.00019 0.00000 0.00004 0.00004 2.03924 R31 2.79203 -0.00354 0.00000 -0.00507 -0.00507 2.78696 R32 2.71692 -0.00218 0.00000 -0.00318 -0.00318 2.71373 R33 2.64233 -0.00094 0.00000 -0.00023 -0.00023 2.64210 R34 2.64036 0.00062 0.00000 0.00023 0.00023 2.64058 R35 2.61642 -0.00074 0.00000 -0.00112 -0.00112 2.61530 R36 2.04941 0.00011 0.00000 -0.00020 -0.00020 2.04921 R37 2.63964 0.00042 0.00000 0.00067 0.00066 2.64030 R38 2.04841 -0.00007 0.00000 -0.00011 -0.00011 2.04830 R39 2.63722 0.00117 0.00000 0.00114 0.00114 2.63836 R40 2.61337 0.00111 0.00000 0.00154 0.00154 2.61491 R41 2.04769 0.00025 0.00000 0.00030 0.00030 2.04799 R42 2.04315 0.00117 0.00000 0.00182 0.00182 2.04497 R43 2.62785 0.00018 0.00000 0.00097 0.00097 2.62882 R44 2.62395 0.00660 0.00000 0.00368 0.00368 2.62763 R45 2.61963 -0.00219 0.00000 -0.00214 -0.00214 2.61750 R46 2.04072 0.00117 0.00000 0.00136 0.00136 2.04208 R47 2.61951 -0.00262 0.00000 -0.00259 -0.00259 2.61692 R48 2.62859 -0.00188 0.00000 -0.00191 -0.00191 2.62668 R49 2.04976 -0.00126 0.00000 -0.00178 -0.00178 2.04798 R50 2.61291 -0.00103 0.00000 -0.00101 -0.00101 2.61191 R51 2.04981 -0.00100 0.00000 -0.00148 -0.00148 2.04834 A1 1.56923 -0.00255 0.00000 -0.00517 -0.00517 1.56406 A2 1.88604 -0.00370 0.00000 -0.00802 -0.00802 1.87802 A3 1.92209 -0.00392 0.00000 -0.00595 -0.00594 1.91615 A4 2.10182 0.00161 0.00000 0.00031 0.00031 2.10213 A5 2.25631 0.00231 0.00000 0.00550 0.00550 2.26181 A6 1.78999 0.00027 0.00000 -0.00140 -0.00140 1.78859 A7 1.78575 0.00281 0.00000 0.00110 0.00110 1.78685 A8 1.96166 -0.00024 0.00000 0.00050 0.00050 1.96216 A9 2.00789 -0.00121 0.00000 0.00111 0.00110 2.00898 A10 2.12536 0.00065 0.00000 -0.00091 -0.00091 2.12445 A11 2.14993 0.00055 0.00000 -0.00020 -0.00019 2.14974 A12 1.91897 0.00205 0.00000 0.00516 0.00516 1.92413 A13 2.15112 -0.00153 0.00000 -0.00443 -0.00443 2.14670 A14 2.21309 -0.00052 0.00000 -0.00073 -0.00073 2.21235 A15 1.96093 -0.00222 0.00000 -0.00447 -0.00449 1.95644 A16 1.91288 0.00004 0.00000 -0.00096 -0.00096 1.91192 A17 1.84193 0.00257 0.00000 0.00659 0.00655 1.84849 A18 1.90731 0.00230 0.00000 0.00960 0.00962 1.91693 A19 1.93972 -0.00244 0.00000 -0.01185 -0.01184 1.92788 A20 1.89945 -0.00024 0.00000 0.00099 0.00101 1.90046 A21 1.93413 -0.00174 0.00000 -0.00884 -0.00883 1.92530 A22 1.92889 -0.00028 0.00000 -0.00189 -0.00188 1.92701 A23 1.86668 -0.00121 0.00000 -0.00037 -0.00035 1.86632 A24 1.90798 0.00078 0.00000 0.00625 0.00623 1.91421 A25 1.89602 0.00186 0.00000 0.00574 0.00573 1.90175 A26 1.92971 0.00059 0.00000 -0.00100 -0.00103 1.92868 A27 1.95156 -0.00268 0.00000 -0.00731 -0.00731 1.94425 A28 1.92550 -0.00008 0.00000 0.00149 0.00150 1.92699 A29 1.87570 0.00176 0.00000 0.00528 0.00528 1.88099 A30 1.90170 0.00222 0.00000 0.00490 0.00491 1.90661 A31 1.90681 0.00020 0.00000 0.00072 0.00073 1.90754 A32 1.90185 -0.00144 0.00000 -0.00517 -0.00517 1.89668 A33 1.91987 -0.00088 0.00000 -0.00320 -0.00320 1.91667 A34 1.92849 0.00029 0.00000 0.00161 0.00161 1.93010 A35 1.92761 0.00042 0.00000 0.00132 0.00132 1.92893 A36 1.90111 0.00023 0.00000 0.00020 0.00020 1.90131 A37 1.89205 0.00023 0.00000 0.00085 0.00085 1.89290 A38 1.89399 -0.00029 0.00000 -0.00077 -0.00078 1.89321 A39 1.98001 0.00168 0.00000 0.00209 0.00208 1.98210 A40 2.15594 -0.00329 0.00000 -0.00992 -0.00992 2.14601 A41 2.14714 0.00161 0.00000 0.00782 0.00782 2.15496 A42 1.92651 -0.00023 0.00000 0.00115 0.00115 1.92766 A43 2.11372 0.00047 0.00000 0.00077 0.00076 2.11448 A44 2.24249 -0.00023 0.00000 -0.00179 -0.00179 2.24070 A45 1.98734 0.00134 0.00000 0.00141 0.00141 1.98875 A46 2.07087 0.00265 0.00000 0.00669 0.00669 2.07756 A47 2.22487 -0.00399 0.00000 -0.00808 -0.00808 2.21680 A48 2.12740 -0.00365 0.00000 -0.00665 -0.00665 2.12075 A49 2.08332 0.00243 0.00000 0.00476 0.00476 2.08808 A50 2.07246 0.00122 0.00000 0.00190 0.00190 2.07435 A51 2.10848 -0.00000 0.00000 -0.00024 -0.00024 2.10824 A52 2.09817 -0.00048 0.00000 -0.00107 -0.00107 2.09710 A53 2.07628 0.00049 0.00000 0.00135 0.00135 2.07763 A54 2.09242 -0.00019 0.00000 -0.00055 -0.00055 2.09187 A55 2.10259 -0.00015 0.00000 -0.00026 -0.00026 2.10233 A56 2.08814 0.00034 0.00000 0.00081 0.00081 2.08895 A57 2.09554 -0.00041 0.00000 -0.00084 -0.00084 2.09470 A58 2.09790 -0.00008 0.00000 -0.00022 -0.00022 2.09768 A59 2.08974 0.00049 0.00000 0.00106 0.00106 2.09080 A60 2.09412 -0.00056 0.00000 -0.00067 -0.00067 2.09345 A61 2.08834 0.00043 0.00000 0.00077 0.00077 2.08911 A62 2.10072 0.00012 0.00000 -0.00010 -0.00010 2.10062 A63 2.10909 -0.00096 0.00000 -0.00149 -0.00149 2.10760 A64 2.07929 0.00054 0.00000 0.00094 0.00093 2.08022 A65 2.09475 0.00042 0.00000 0.00059 0.00059 2.09534 A66 2.12510 -0.00940 0.00000 -0.01109 -0.01109 2.11402 A67 2.11224 0.01102 0.00000 0.01117 0.01116 2.12341 A68 2.04546 -0.00162 0.00000 -0.00012 -0.00012 2.04534 A69 2.09043 0.00097 0.00000 0.00043 0.00043 2.09086 A70 2.09298 -0.00080 0.00000 -0.00163 -0.00163 2.09134 A71 2.09970 -0.00017 0.00000 0.00121 0.00121 2.10092 A72 2.07168 -0.00036 0.00000 0.00003 0.00003 2.07171 A73 2.07371 -0.00018 0.00000 0.00022 0.00022 2.07393 A74 2.13779 0.00054 0.00000 -0.00024 -0.00024 2.13755 A75 2.06236 0.00088 0.00000 0.00113 0.00113 2.06349 A76 2.09315 -0.00042 0.00000 -0.00032 -0.00032 2.09283 A77 2.12767 -0.00046 0.00000 -0.00081 -0.00081 2.12686 A78 2.07538 0.00099 0.00000 0.00147 0.00147 2.07686 A79 2.13011 -0.00076 0.00000 -0.00162 -0.00162 2.12849 A80 2.07769 -0.00022 0.00000 0.00015 0.00014 2.07783 A81 2.06843 0.00642 0.00000 0.00632 0.00631 2.07474 A82 2.05982 -0.00467 0.00000 -0.00365 -0.00365 2.05617 A83 2.15494 -0.00175 0.00000 -0.00267 -0.00267 2.15227 A84 3.13764 0.00019 0.00000 0.00097 0.00097 3.13861 A85 3.15484 -0.00064 0.00000 -0.00556 -0.00556 3.14928 D1 0.00207 -0.00021 0.00000 -0.00176 -0.00176 0.00030 D2 3.12884 -0.00012 0.00000 -0.00291 -0.00290 3.12594 D3 0.00200 0.00026 0.00000 0.00328 0.00327 0.00527 D4 -3.10950 -0.00004 0.00000 -0.00102 -0.00103 -3.11053 D5 1.15702 -0.00001 0.00000 0.00140 0.00141 1.15843 D6 -0.96085 0.00036 0.00000 0.00071 0.00070 -0.96015 D7 -3.06237 0.00055 0.00000 0.00322 0.00323 -3.05913 D8 0.01146 -0.00022 0.00000 -0.00131 -0.00131 0.01015 D9 3.07780 -0.00012 0.00000 -0.00271 -0.00270 3.07510 D10 -0.00897 -0.00014 0.00000 -0.00123 -0.00122 -0.01019 D11 3.13427 0.00004 0.00000 -0.00135 -0.00135 3.13293 D12 -3.06672 -0.00017 0.00000 0.00070 0.00070 -3.06602 D13 0.07652 0.00001 0.00000 0.00057 0.00057 0.07710 D14 -1.61941 0.00163 0.00000 0.01404 0.01405 -1.60536 D15 2.53979 0.00017 0.00000 0.00549 0.00550 2.54529 D16 0.49707 -0.00096 0.00000 0.00124 0.00123 0.49830 D17 1.43087 0.00144 0.00000 0.01173 0.01173 1.44261 D18 -0.69312 -0.00002 0.00000 0.00318 0.00319 -0.68993 D19 -2.73584 -0.00115 0.00000 -0.00107 -0.00108 -2.73692 D20 -0.01067 0.00052 0.00000 0.00345 0.00345 -0.00722 D21 3.12733 0.00010 0.00000 0.00176 0.00176 3.12910 D22 0.00555 -0.00059 0.00000 -0.00416 -0.00416 0.00139 D23 -3.13240 -0.00017 0.00000 -0.00244 -0.00244 -3.13484 D24 0.00217 0.00044 0.00000 0.00310 0.00311 0.00527 D25 -3.14115 0.00026 0.00000 0.00323 0.00323 -3.13792 D26 -0.00554 0.00010 0.00000 -0.00026 -0.00025 -0.00580 D27 -3.13240 0.00006 0.00000 0.00105 0.00106 -3.13133 D28 0.00721 0.00011 0.00000 0.00290 0.00289 0.01010 D29 3.13482 0.00014 0.00000 0.00441 0.00441 3.13924 D30 0.88854 -0.00018 0.00000 -0.00056 -0.00054 0.88799 D31 3.01867 -0.00114 0.00000 -0.00451 -0.00451 3.01416 D32 -1.15734 0.00117 0.00000 0.00152 0.00155 -1.15579 D33 3.01570 -0.00000 0.00000 0.00197 0.00198 3.01767 D34 -1.13735 -0.00096 0.00000 -0.00198 -0.00199 -1.13934 D35 0.96982 0.00135 0.00000 0.00405 0.00407 0.97389 D36 -1.17094 -0.00034 0.00000 0.00199 0.00197 -1.16897 D37 0.95920 -0.00130 0.00000 -0.00196 -0.00200 0.95720 D38 3.06637 0.00102 0.00000 0.00407 0.00406 3.07043 D39 -1.01929 -0.00046 0.00000 0.00079 0.00079 -1.01850 D40 1.10006 0.00049 0.00000 0.00311 0.00311 1.10316 D41 -3.11174 -0.00025 0.00000 0.00086 0.00086 -3.11088 D42 3.13061 0.00138 0.00000 0.00893 0.00893 3.13954 D43 -1.03323 0.00233 0.00000 0.01124 0.01124 -1.02198 D44 1.03816 0.00160 0.00000 0.00899 0.00900 1.04716 D45 1.04410 -0.00177 0.00000 -0.00147 -0.00147 1.04264 D46 -3.11974 -0.00082 0.00000 0.00085 0.00085 -3.11889 D47 -1.04835 -0.00155 0.00000 -0.00140 -0.00139 -1.04975 D48 -0.04047 0.00047 0.00000 0.00495 0.00495 -0.03552 D49 3.13165 0.00062 0.00000 0.00647 0.00647 3.13812 D50 2.04802 -0.00126 0.00000 -0.00264 -0.00263 2.04539 D51 -1.06305 -0.00111 0.00000 -0.00111 -0.00111 -1.06415 D52 -2.14146 0.00122 0.00000 0.00803 0.00803 -2.13344 D53 1.03065 0.00137 0.00000 0.00956 0.00955 1.04021 D54 0.99143 -0.00028 0.00000 -0.00038 -0.00038 0.99105 D55 3.09105 -0.00037 0.00000 -0.00116 -0.00117 3.08988 D56 -1.09638 -0.00028 0.00000 -0.00023 -0.00023 -1.09662 D57 -1.14160 0.00005 0.00000 -0.00082 -0.00082 -1.14242 D58 0.95802 -0.00004 0.00000 -0.00161 -0.00160 0.95641 D59 3.05377 0.00005 0.00000 -0.00068 -0.00067 3.05310 D60 3.06553 0.00037 0.00000 0.00212 0.00212 3.06766 D61 -1.11804 0.00028 0.00000 0.00134 0.00134 -1.11670 D62 0.97772 0.00038 0.00000 0.00227 0.00227 0.97999 D63 2.36815 0.00106 0.00000 0.01169 0.01168 2.37983 D64 -0.78967 0.00115 0.00000 0.01037 0.01037 -0.77930 D65 -1.76634 -0.00086 0.00000 0.00679 0.00679 -1.75955 D66 1.35903 -0.00077 0.00000 0.00547 0.00547 1.36450 D67 0.31280 -0.00017 0.00000 0.00750 0.00750 0.32030 D68 -2.84501 -0.00007 0.00000 0.00618 0.00618 -2.83883 D69 -0.00551 -0.00027 0.00000 -0.00414 -0.00415 -0.00965 D70 -3.13164 -0.00037 0.00000 -0.00597 -0.00596 -3.13760 D71 3.10317 0.00008 0.00000 0.00062 0.00061 3.10378 D72 -0.02296 -0.00002 0.00000 -0.00120 -0.00121 -0.02417 D73 2.84815 0.00002 0.00000 0.00343 0.00343 2.85158 D74 -0.29713 0.00001 0.00000 0.00486 0.00487 -0.29227 D75 -0.30955 0.00011 0.00000 0.00528 0.00528 -0.30428 D76 2.82835 0.00010 0.00000 0.00671 0.00671 2.83506 D77 3.12648 0.00002 0.00000 0.00087 0.00087 3.12735 D78 -0.03979 0.00016 0.00000 0.00294 0.00294 -0.03686 D79 -0.01144 0.00003 0.00000 -0.00056 -0.00056 -0.01200 D80 3.10547 0.00017 0.00000 0.00151 0.00151 3.10697 D81 -3.12526 -0.00013 0.00000 -0.00322 -0.00323 -3.12848 D82 0.00478 0.00004 0.00000 0.00022 0.00021 0.00499 D83 0.01276 -0.00015 0.00000 -0.00185 -0.00185 0.01091 D84 -3.14039 0.00002 0.00000 0.00159 0.00159 -3.13880 D85 0.00261 0.00007 0.00000 0.00216 0.00216 0.00477 D86 3.13538 0.00006 0.00000 0.00164 0.00164 3.13702 D87 -3.11460 -0.00005 0.00000 0.00015 0.00015 -3.11445 D88 0.01817 -0.00006 0.00000 -0.00037 -0.00037 0.01780 D89 -3.13881 -0.00004 0.00000 -0.00173 -0.00173 -3.14053 D90 0.00511 -0.00007 0.00000 -0.00140 -0.00140 0.00371 D91 0.01154 -0.00003 0.00000 -0.00121 -0.00121 0.01033 D92 -3.12773 -0.00006 0.00000 -0.00088 -0.00088 -3.12861 D93 3.14010 -0.00008 0.00000 -0.00064 -0.00064 3.13946 D94 0.00003 -0.00004 0.00000 -0.00060 -0.00060 -0.00058 D95 -0.00382 -0.00004 0.00000 -0.00097 -0.00097 -0.00479 D96 3.13929 -0.00001 0.00000 -0.00093 -0.00093 3.13836 D97 -0.00523 0.00016 0.00000 0.00262 0.00262 -0.00262 D98 -3.13517 -0.00001 0.00000 -0.00085 -0.00085 -3.13602 D99 3.13483 0.00013 0.00000 0.00258 0.00258 3.13741 D100 0.00490 -0.00005 0.00000 -0.00089 -0.00089 0.00401 D101 -3.10986 -0.00014 0.00000 -0.00063 -0.00064 -3.11050 D102 0.01858 -0.00006 0.00000 0.00039 0.00039 0.01897 D103 0.00233 -0.00006 0.00000 -0.00190 -0.00190 0.00043 D104 3.13077 0.00002 0.00000 -0.00088 -0.00087 3.12989 D105 -0.03394 0.00027 0.00000 0.00510 0.00510 -0.02884 D106 3.10860 -0.00026 0.00000 -0.00011 -0.00012 3.10848 D107 3.13683 0.00056 0.00000 0.00676 0.00677 -3.13959 D108 -0.00381 0.00003 0.00000 0.00155 0.00155 -0.00227 D109 -3.14158 0.00002 0.00000 0.00046 0.00046 -3.14112 D110 0.00085 0.00004 0.00000 0.00090 0.00090 0.00175 D111 0.01322 -0.00006 0.00000 -0.00055 -0.00055 0.01267 D112 -3.12754 -0.00004 0.00000 -0.00011 -0.00011 -3.12765 D113 3.13973 0.00004 0.00000 0.00103 0.00103 3.14076 D114 -0.00191 -0.00003 0.00000 0.00003 0.00003 -0.00188 D115 -0.00270 0.00002 0.00000 0.00059 0.00059 -0.00211 D116 3.13885 -0.00005 0.00000 -0.00041 -0.00041 3.13843 D117 0.00128 -0.00006 0.00000 -0.00098 -0.00098 0.00030 D118 -3.13792 -0.00016 0.00000 -0.00213 -0.00212 -3.14005 D119 -3.14026 0.00001 0.00000 0.00004 0.00004 -3.14022 D120 0.00372 -0.00009 0.00000 -0.00111 -0.00110 0.00262 D121 -3.13864 -0.00050 0.00000 -0.00528 -0.00527 3.13928 D122 0.00201 0.00003 0.00000 -0.00009 -0.00009 0.00192 D123 0.00064 -0.00040 0.00000 -0.00417 -0.00416 -0.00353 D124 3.14128 0.00013 0.00000 0.00102 0.00101 -3.14089 Item Value Threshold Converged? Maximum Force 0.013914 0.000002 NO RMS Force 0.001960 0.000001 NO Maximum Displacement 0.141850 0.000006 NO RMS Displacement 0.033794 0.000004 NO Predicted change in Energy=-2.696389D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.001752 7.910120 6.643554 2 9 0 -2.026095 10.763597 2.856368 3 9 0 2.367980 9.513246 -0.050324 4 8 0 1.073087 8.393653 4.441964 5 7 0 1.115128 11.135914 5.113035 6 7 0 2.070597 10.858286 6.015376 7 7 0 2.788018 12.428479 4.559528 8 7 0 -0.512868 7.379352 6.481341 9 7 0 3.803795 4.328908 11.970358 10 6 0 3.049996 11.658546 5.648147 11 6 0 1.561520 12.068411 4.247948 12 6 0 -0.122661 10.400236 5.111306 13 6 0 -0.067753 9.165615 4.168408 14 6 0 -1.362111 8.308092 4.348242 15 6 0 -1.350373 7.078345 3.431893 16 6 0 -1.500335 7.859025 5.780466 17 6 0 -2.219365 7.241568 8.020909 18 6 0 -0.896773 7.028040 7.761091 19 6 0 3.015572 4.793564 11.262248 20 6 0 0.109064 6.464804 8.680916 21 6 0 -0.111935 6.409549 10.060371 22 6 0 0.835228 5.862523 10.908299 23 6 0 2.030908 5.363116 10.385735 24 6 0 2.265538 5.422806 9.010728 25 6 0 1.312190 5.970373 8.170452 26 6 0 0.057293 9.647190 2.729521 27 6 0 1.176941 9.340059 1.963200 28 6 0 1.279056 9.823404 0.669172 29 6 0 0.300548 10.615219 0.091878 30 6 0 -0.822915 10.928110 0.848169 31 6 0 -0.919308 10.440762 2.137963 32 1 0 3.987421 11.693870 6.186086 33 1 0 0.966209 12.443272 3.428012 34 1 0 0.967680 8.018638 5.332892 35 1 0 -2.219722 8.940123 4.094661 36 1 0 -2.768692 7.022904 8.923642 37 1 0 -1.024148 6.816326 10.482636 38 1 0 0.660016 5.826321 11.977343 39 1 0 3.194811 5.037709 8.607415 40 1 0 1.490030 6.012821 7.103855 41 1 0 1.967154 8.735246 2.384516 42 1 0 0.424578 10.973372 -0.923427 43 1 0 -1.625735 11.541788 0.456007 44 1 0 -0.937407 11.058398 4.811418 45 1 0 -0.284494 10.085602 6.141615 46 1 0 -0.459471 6.481655 3.625794 47 1 0 -2.234601 6.461674 3.605552 48 1 0 -1.341203 7.382379 2.383684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841179 0.000000 3 F 8.729951 5.414807 0.000000 4 O 4.656729 4.211375 4.807378 0.000000 5 N 5.449490 3.885672 5.555445 2.823491 0.000000 6 N 5.900426 5.174088 6.220152 3.089509 1.343212 7 N 7.634145 5.371059 5.470444 4.385730 2.185327 8 N 2.550014 5.184920 7.450869 2.775450 4.316757 9 N 9.354966 12.587996 13.169500 8.980848 10.029314 10 C 7.187850 5.861882 6.126992 4.002820 2.074416 11 C 6.622218 4.063252 5.065016 3.712149 1.348032 12 C 4.103368 2.973187 5.799351 2.429857 1.439912 13 C 4.038684 2.847823 4.883784 1.404377 2.484674 14 C 2.848730 2.948909 5.891804 2.438502 3.836430 15 C 3.705896 3.790634 5.646302 2.936569 5.036745 16 C 1.732566 4.154914 7.190162 2.949562 4.245482 17 C 1.719360 6.254161 9.557671 4.997639 5.894108 18 C 2.541238 6.267859 8.823439 4.094125 5.285318 19 C 8.200820 11.476869 12.274733 7.952997 9.036035 20 C 3.989606 7.547442 9.519992 4.755893 5.963322 21 C 4.719893 8.632462 10.863198 6.075150 6.951284 22 C 6.091233 9.850954 11.651976 6.948143 7.840414 23 C 6.768959 10.115128 11.236037 6.740177 7.871799 24 C 6.287654 9.209686 9.942076 5.578663 7.011068 25 C 4.970325 7.896748 9.013756 4.453210 6.005785 26 C 5.262587 2.367057 3.617286 2.352797 3.002740 27 C 6.435209 3.617133 2.345815 2.655323 3.626345 28 C 7.594683 4.073305 1.341502 4.039872 4.636537 29 C 7.819668 3.616309 2.347092 4.945242 5.113382 30 C 6.887822 2.346822 3.604295 4.788910 4.689166 31 C 5.571452 1.358421 4.056495 3.669974 3.670588 32 H 7.960815 6.936483 6.802244 4.735687 3.116540 33 H 6.828901 3.478789 4.759079 4.175995 2.137911 34 H 4.181627 4.757169 5.759663 0.972369 3.128497 35 H 2.858204 2.212672 6.209379 3.355867 4.120656 36 H 2.457696 7.166313 10.635754 6.060005 6.820677 37 H 4.454868 8.645508 11.389608 6.586052 7.215813 38 H 6.797063 10.713733 12.695485 7.971434 8.690089 39 H 7.106679 9.649777 9.781131 5.754568 7.329658 40 H 4.897727 7.278334 8.012868 3.595535 5.509084 41 H 6.596232 4.503654 2.587352 2.269170 3.732824 42 H 8.853387 4.509618 2.582845 5.988567 6.078005 43 H 7.305353 2.554918 4.507894 5.751717 5.418946 44 H 4.186872 2.257071 6.078619 3.358489 2.076025 45 H 3.516839 3.779642 6.760423 2.755818 2.029797 46 H 4.196497 4.623998 5.540656 2.582751 5.133554 47 H 3.451952 4.371647 6.622785 3.920833 5.944890 48 H 4.602437 3.482117 4.921689 3.329863 5.250899 6 7 8 9 10 6 N 0.000000 7 N 2.258250 0.000000 8 N 4.358257 6.331106 0.000000 9 N 9.005474 11.025210 7.620242 0.000000 10 C 1.317002 1.358867 5.630250 9.708870 0.000000 11 C 2.201673 1.315686 5.592710 11.160794 2.084252 12 C 2.416099 3.590304 3.339910 9.966176 3.455038 13 C 3.293777 4.353698 2.956100 9.962582 4.257310 14 C 4.589805 5.851991 2.476668 10.030809 5.690516 15 C 5.715363 6.857243 3.176657 10.345542 6.727055 16 C 4.669294 6.384401 1.302461 8.883146 5.929534 17 C 5.958741 7.997443 2.302474 7.769182 7.273642 18 C 5.150107 7.279591 1.381508 6.862840 6.440738 19 C 8.074868 10.162193 6.480220 1.156987 8.868331 20 C 5.500491 7.728392 2.461976 5.388276 6.694902 21 C 6.396616 8.654278 3.729708 4.828049 7.550993 22 C 7.101020 9.339810 4.869917 3.506042 8.134388 23 C 7.021289 9.188975 5.077429 2.593019 7.944540 24 C 6.209234 8.316587 4.236202 3.510307 7.127888 25 C 5.395483 7.544798 2.858173 4.831334 6.460441 26 C 4.039429 4.305967 4.420896 11.301038 4.638987 27 C 4.418570 4.344517 5.207055 11.495878 4.739467 28 C 5.502674 4.919173 6.554822 12.817199 5.594119 29 C 6.187082 5.425433 7.208170 13.888439 6.286503 30 C 5.922611 5.391117 6.665017 13.735320 6.210698 31 C 4.914081 4.853788 5.329386 12.503537 5.436889 32 H 2.097988 2.150327 6.241381 9.366653 1.081384 33 H 3.228979 2.144653 6.095390 12.118848 3.144354 34 H 3.121829 4.833055 1.979809 8.106393 4.205277 35 H 5.076942 6.120637 3.323492 10.934928 6.129688 36 H 6.825459 8.896221 3.343745 7.729015 8.128663 37 H 6.772836 9.006225 4.072931 5.631128 7.963544 38 H 7.928144 10.155829 5.830403 3.482189 8.932277 39 H 6.470057 8.436489 4.873434 3.490365 7.253532 40 H 5.000037 7.022751 2.503304 5.645522 6.035460 41 H 4.207273 4.363997 4.977242 10.708755 4.513260 42 H 7.132293 6.145403 8.284104 14.893546 7.109702 43 H 6.710934 6.091496 7.407361 14.631668 6.988162 44 H 3.246175 3.977356 4.062543 10.909420 4.118212 45 H 2.481821 4.175213 2.737035 9.155757 3.719743 46 H 5.591623 6.839793 2.993804 9.614650 6.573163 47 H 6.608493 7.857451 3.475149 10.534746 7.688084 48 H 6.075483 6.873710 4.180543 11.300398 6.944418 11 12 13 14 15 11 C 0.000000 12 C 2.522828 0.000000 13 C 3.329727 1.554465 0.000000 14 C 4.764207 2.548640 1.563025 0.000000 15 C 5.834880 3.919523 2.558176 1.533659 0.000000 16 C 5.426094 2.967072 2.521547 1.507326 2.479464 17 C 7.199218 4.779032 4.813851 3.919291 4.673420 18 C 6.617456 4.358018 4.261910 3.674590 4.353187 19 C 10.209705 8.894794 8.885060 8.906149 9.251819 20 C 7.291176 5.318217 5.261974 4.932963 5.482575 21 C 8.282960 6.357589 6.504851 6.147830 6.776262 22 C 9.132405 7.423848 7.559890 7.337810 7.883636 23 C 9.102402 7.604606 7.584097 7.525741 7.920289 24 C 8.206326 6.758979 6.549881 6.574457 6.851206 25 C 7.254948 5.571432 5.303789 5.217864 5.547142 26 C 3.229648 2.504468 1.522480 2.535379 3.012277 27 C 3.579368 3.567003 2.538235 3.633203 3.695907 28 C 4.234086 4.693623 3.806735 4.775718 4.699135 29 C 4.579818 5.041823 4.342245 5.118975 5.137189 30 C 4.306311 4.352396 3.834142 4.405195 4.666319 31 C 3.640849 3.078483 2.544376 3.103174 3.628487 32 H 3.127563 4.440879 5.187247 6.592317 7.575004 33 H 1.080375 2.862361 3.515721 4.834005 5.843715 34 H 4.234432 2.628679 1.934865 2.545829 3.141865 35 H 4.909936 2.750121 2.165007 1.095109 2.158992 36 H 8.128345 5.739491 5.873545 4.956255 5.672213 37 H 8.552275 6.519837 6.804655 6.322213 7.063147 38 H 9.975968 8.287083 8.524084 8.273534 8.867578 39 H 8.432281 7.210069 6.883947 7.042833 7.183935 40 H 6.695631 5.081381 4.580792 4.582181 4.763039 41 H 3.840170 3.817709 2.740135 3.888790 3.853350 42 H 5.406927 6.086539 5.425602 6.171424 6.106595 43 H 4.981440 5.023364 4.674978 5.067128 5.371596 44 H 2.753590 1.089460 2.179997 2.821185 4.232546 45 H 3.305340 1.089367 2.187898 2.745357 4.185963 46 H 5.973552 4.204220 2.766137 2.161612 1.089653 47 H 6.801376 4.715916 3.510461 2.173037 1.091925 48 H 5.818950 4.246437 2.826100 2.171836 1.091450 16 17 18 19 20 16 C 0.000000 17 C 2.432662 0.000000 18 C 2.231076 1.364679 0.000000 19 C 7.735658 6.625977 5.705912 0.000000 20 C 3.598142 2.541761 1.474795 4.231325 0.000000 21 C 4.727179 3.048429 2.507028 3.719841 1.398138 22 C 5.977922 4.423723 3.776662 2.453947 2.418945 23 C 6.317257 5.214000 4.269899 1.436046 2.795283 24 C 5.527347 4.939838 3.760131 2.455165 2.417627 25 C 4.146003 3.756353 2.483094 3.720966 1.397337 26 C 3.864195 6.242514 5.752120 10.252635 6.749026 27 C 4.892115 7.254957 6.577329 10.513014 7.384792 28 C 6.140776 8.541245 7.927396 11.854452 8.765678 29 C 6.572657 8.977807 8.550921 12.885658 9.541183 30 C 5.848567 8.184673 7.937537 12.681470 9.063201 31 C 4.502309 6.821587 6.577746 11.429204 7.725025 32 H 6.707162 7.855811 6.935846 8.621261 6.972013 33 H 5.712548 7.635464 7.181296 11.139711 8.004359 34 H 2.513344 4.241053 3.217704 7.053526 3.789575 35 H 2.127963 4.277910 4.341539 9.796762 5.708255 36 H 3.491043 1.079120 2.203549 6.625462 2.941406 37 H 4.839874 2.769381 2.732738 4.584616 2.157298 38 H 6.870246 5.093832 4.652365 2.669568 3.402594 39 H 6.164078 5.874886 4.628039 2.672054 3.400564 40 H 3.755278 4.013779 2.675717 4.594137 2.144406 41 H 4.931909 7.178228 6.326468 9.769860 6.946370 42 H 7.638497 10.045793 9.629770 13.906615 10.614619 43 H 6.475209 8.721929 8.617979 13.559318 9.820103 44 H 3.389975 5.149024 4.994598 9.822800 6.096656 45 H 2.562488 3.919695 3.513727 8.069510 4.439946 46 H 2.761007 4.794970 4.194097 8.558095 5.087020 47 H 2.687376 4.483731 4.402165 9.432491 5.590357 48 H 3.433751 5.706953 5.407364 10.223128 6.526894 21 22 23 24 25 21 C 0.000000 22 C 1.383957 0.000000 23 C 2.406794 1.397187 0.000000 24 C 2.779891 2.416592 1.396158 0.000000 25 C 2.406825 2.781175 2.406822 1.383751 0.000000 26 C 8.015754 9.045512 8.992555 7.885134 6.685617 27 C 8.707081 9.603376 9.353311 8.136189 7.064209 28 C 10.088800 10.987506 10.717791 9.482614 8.433039 29 C 10.827218 11.826621 11.685128 10.505628 9.373440 30 C 10.285308 11.384895 11.405202 10.318639 9.096904 31 C 8.925641 10.047759 10.124821 9.086145 7.832936 32 H 7.729092 8.138810 7.844963 7.090115 6.622159 33 H 9.030858 9.963840 9.983591 9.063218 8.031741 34 H 5.109187 5.979259 5.806330 4.685004 3.516507 35 H 6.814416 8.076509 8.392880 7.527071 6.156776 36 H 2.954101 4.274762 5.284768 5.283122 4.281205 37 H 1.084393 2.132653 3.384461 3.863994 3.394159 38 H 2.147288 1.083912 2.151074 3.397253 3.865036 39 H 3.863625 3.397355 2.150112 1.083748 2.145940 40 H 3.385952 3.863308 3.389011 2.141424 1.082154 41 H 8.285544 9.065797 8.683020 7.414040 6.445972 42 H 11.906307 12.894927 12.726052 11.527591 10.417125 43 H 10.994329 12.147461 12.253429 11.214598 9.959153 44 H 7.060079 8.204347 8.504125 7.723533 6.498600 45 H 5.375853 6.466023 6.758367 6.039549 4.858055 46 H 6.444359 7.422564 7.290398 6.127344 4.904499 47 H 6.795080 7.944366 8.085312 7.109601 5.801673 48 H 7.835115 8.928375 8.915232 7.795269 6.520808 26 27 28 29 30 26 C 0.000000 27 C 1.391111 0.000000 28 C 2.401832 1.385120 0.000000 29 C 2.820180 2.428156 1.384817 0.000000 30 C 2.440289 2.786508 2.381323 1.389980 0.000000 31 C 1.390484 2.374099 2.715010 2.388503 1.382161 32 H 5.619843 5.592136 6.424190 7.203880 7.226277 33 H 3.021935 3.438024 3.817431 3.861952 3.486011 34 H 3.202893 3.625571 5.010431 5.886894 5.637731 35 H 2.747426 4.029938 4.975501 5.017966 4.054982 36 H 7.296588 8.329764 9.610584 10.016237 9.178777 37 H 8.324307 9.153951 10.519094 11.142453 10.477129 38 H 10.024197 10.625282 12.009772 12.819011 12.332310 39 H 8.101911 8.168697 9.465130 10.582993 10.537782 40 H 5.864825 6.131466 7.481323 8.471408 8.285131 41 H 2.144351 1.080622 2.144754 3.401185 3.866976 42 H 3.903548 3.400938 2.142179 1.083744 2.167219 43 H 3.404549 3.869655 3.381729 2.168337 1.083933 44 H 2.704668 3.941510 4.857584 4.899285 3.967043 45 H 3.457080 4.488962 5.697461 6.100990 5.387048 46 H 3.330310 3.689517 4.788671 5.491133 5.255308 47 H 4.020911 4.756158 5.680611 6.002068 5.435538 48 H 2.684169 3.217198 3.970378 4.289402 3.898543 31 32 33 34 35 31 C 0.000000 32 H 6.483329 0.000000 33 H 3.038000 4.158881 0.000000 34 H 4.431138 4.832609 4.817256 0.000000 35 H 2.787770 7.105336 4.781907 3.541452 0.000000 36 H 7.819681 8.657782 8.575070 5.276878 5.224571 37 H 9.098412 8.207716 9.240766 5.650911 6.837114 38 H 10.981836 8.890355 10.815214 7.003545 8.951275 39 H 9.379380 7.127099 9.307805 4.956667 8.056733 40 H 7.076133 6.273243 7.425423 2.726254 5.602375 41 H 3.361731 5.223683 3.979979 3.194589 4.527307 42 H 3.385530 7.984869 4.624823 6.940241 6.025582 43 H 2.130792 8.022746 4.045202 6.551519 4.512348 44 H 2.743931 5.152423 2.730465 3.625112 2.577821 45 H 4.069195 4.564840 3.806114 2.548395 3.040929 46 H 4.254365 7.314173 6.132908 2.704304 3.059802 47 H 4.440378 8.529278 6.786474 3.957580 2.526294 48 H 3.097109 7.838459 5.659276 3.799157 2.475037 36 37 38 39 40 36 H 0.000000 37 H 2.348738 0.000000 38 H 4.744780 2.459811 0.000000 39 H 6.293200 4.947682 4.289931 0.000000 40 H 4.740106 4.287526 4.947180 2.473421 0.000000 41 H 8.253516 8.843625 10.109045 7.341893 5.469132 42 H 11.080069 12.226124 13.891632 11.564741 9.496289 43 H 9.665790 11.100684 13.062634 11.488523 9.190830 44 H 6.045594 7.082755 9.015369 8.230037 6.050253 45 H 4.826079 5.484498 7.286241 6.608099 4.545590 46 H 5.804537 6.888189 8.451691 6.344706 4.014632 47 H 5.374226 6.991799 8.880842 7.518299 5.129568 48 H 6.703581 8.124898 9.922927 8.050325 5.672000 41 42 43 44 45 41 H 0.000000 42 H 4.281499 0.000000 43 H 4.950220 2.535688 0.000000 44 H 4.441100 5.894970 4.435884 0.000000 45 H 4.583577 7.155818 6.020427 1.772583 0.000000 46 H 3.536659 6.453873 6.083804 4.751916 4.398683 47 H 4.931005 6.923750 6.008154 4.926124 4.833983 48 H 3.574280 5.191358 4.593210 4.423806 4.748273 46 47 48 46 H 0.000000 47 H 1.775358 0.000000 48 H 1.769631 1.771672 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328444 0.0735331 0.0657834 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.5393889889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.4982848050 Hartrees. 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-44707.chk" B after Tr= 0.004128 -0.010588 0.014253 Rot= 1.000000 0.000464 0.000036 -0.000178 Ang= 0.06 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RCAM-B3LYP) = -1794.79799383 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002098366 0.000766057 -0.000199134 2 9 -0.000973101 0.001386935 -0.000984709 3 9 -0.000375883 0.000104059 0.000287191 4 8 -0.000189549 0.001954798 -0.001867252 5 7 -0.003914408 0.001598515 -0.005113208 6 7 0.003834441 -0.000951297 0.003700676 7 7 -0.000409875 0.000216296 0.000343036 8 7 -0.002718066 0.001002795 -0.000848253 9 7 -0.000582500 0.000542539 -0.000622234 10 6 0.002437115 0.000454893 0.000182697 11 6 0.001146079 -0.000132039 0.000688844 12 6 -0.000943819 -0.001832330 -0.000274641 13 6 0.000737008 -0.001037723 0.001947193 14 6 -0.001451525 0.000517103 0.000938740 15 6 -0.000088149 0.001088976 -0.000448203 16 6 0.004720386 -0.000810064 0.000587371 17 6 0.001358179 -0.000779594 0.000626186 18 6 0.000597761 0.000328653 -0.000532965 19 6 -0.000195661 -0.000271794 0.000084257 20 6 -0.000820905 0.000258015 -0.000294465 21 6 -0.000254348 0.000284687 -0.000059508 22 6 -0.000189303 0.000061526 0.000077597 23 6 0.000544161 -0.000188616 0.000724914 24 6 0.000558920 -0.000158032 0.000025263 25 6 -0.000271486 -0.000158917 -0.000060454 26 6 -0.000218273 -0.000553260 0.000189799 27 6 0.000249551 0.000236953 -0.000420183 28 6 -0.000436323 0.000202922 0.000049021 29 6 0.000161600 -0.000237675 0.000457386 30 6 0.000050006 0.000022353 0.000012063 31 6 -0.000407265 0.000219386 -0.001298298 32 1 -0.000558323 -0.000061104 -0.000394907 33 1 -0.000157722 -0.000177402 0.000003770 34 1 -0.001037837 -0.000188803 0.000985094 35 1 0.001386255 -0.001804391 0.001117279 36 1 0.000097923 -0.000044560 0.000152026 37 1 -0.000162488 -0.000026719 -0.000191637 38 1 -0.000101031 0.000024956 -0.000044466 39 1 0.000091101 0.000007504 -0.000099323 40 1 0.000122231 0.000038379 -0.000508919 41 1 0.000303263 -0.000314069 0.000323199 42 1 -0.000072376 -0.000181304 0.000529665 43 1 0.000387889 -0.000243648 0.000059890 44 1 -0.000260172 0.000477851 0.000318124 45 1 -0.000445559 -0.001186341 -0.000270048 46 1 0.000728502 -0.000302461 0.000343607 47 1 -0.000121729 -0.000095321 -0.000073487 48 1 -0.000056331 -0.000058682 -0.000148595 ------------------------------------------------------------------- Cartesian Forces: Max 0.005113208 RMS 0.001080713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005999178 RMS 0.000859558 Search for a local minimum. Step number 52 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS 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 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 30 DE= 2.77D-04 DEPred=-2.70D-04 R=-1.03D+00 Trust test=-1.03D+00 RLast= 5.93D-02 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 -1 0 0 1 1 0 1 1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03453703 RMS(Int)= 0.00035020 Iteration 2 RMS(Cart)= 0.00070698 RMS(Int)= 0.00000963 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27407 0.00149 0.00000 0.01240 0.01240 3.28648 R2 3.24912 0.00036 0.00000 0.00302 0.00302 3.25214 R3 2.56704 0.00060 0.00000 0.00502 0.00502 2.57206 R4 2.53507 -0.00048 0.00000 -0.00403 -0.00403 2.53104 R5 2.65389 -0.00214 0.00000 -0.01783 -0.01783 2.63605 R6 1.83751 0.00109 0.00000 0.00907 0.00907 1.84658 R7 2.53830 0.00600 0.00000 0.05000 0.05000 2.58831 R8 2.54741 -0.00018 0.00000 -0.00146 -0.00143 2.54598 R9 2.72104 0.00253 0.00000 0.02107 0.02107 2.74211 R10 2.48877 0.00103 0.00000 0.00855 0.00852 2.49730 R11 2.56789 0.00007 0.00000 0.00054 0.00052 2.56841 R12 2.48629 0.00053 0.00000 0.00438 0.00439 2.49068 R13 2.46129 -0.00308 0.00000 -0.02563 -0.02564 2.43566 R14 2.61067 -0.00095 0.00000 -0.00794 -0.00794 2.60273 R15 2.18639 -0.00100 0.00000 -0.00830 -0.00830 2.17809 R16 2.04352 -0.00068 0.00000 -0.00569 -0.00569 2.03783 R17 2.04161 0.00002 0.00000 0.00019 0.00019 2.04180 R18 2.93751 -0.00179 0.00000 -0.01490 -0.01490 2.92261 R19 2.05878 0.00040 0.00000 0.00330 0.00330 2.06208 R20 2.05861 0.00015 0.00000 0.00128 0.00128 2.05988 R21 2.95369 -0.00097 0.00000 -0.00805 -0.00805 2.94564 R22 2.87707 0.00085 0.00000 0.00704 0.00704 2.88411 R23 2.89820 -0.00031 0.00000 -0.00258 -0.00258 2.89562 R24 2.84843 -0.00145 0.00000 -0.01208 -0.01208 2.83635 R25 2.06946 -0.00239 0.00000 -0.01988 -0.01988 2.04957 R26 2.05915 0.00082 0.00000 0.00685 0.00685 2.06600 R27 2.06344 0.00014 0.00000 0.00117 0.00117 2.06461 R28 2.06254 0.00013 0.00000 0.00105 0.00105 2.06359 R29 2.57887 -0.00103 0.00000 -0.00859 -0.00859 2.57028 R30 2.03924 0.00009 0.00000 0.00072 0.00072 2.03996 R31 2.78696 -0.00162 0.00000 -0.01352 -0.01352 2.77344 R32 2.71373 -0.00097 0.00000 -0.00808 -0.00808 2.70566 R33 2.64210 -0.00043 0.00000 -0.00356 -0.00356 2.63853 R34 2.64058 0.00027 0.00000 0.00226 0.00226 2.64284 R35 2.61530 -0.00033 0.00000 -0.00274 -0.00274 2.61256 R36 2.04921 0.00005 0.00000 0.00043 0.00043 2.04964 R37 2.64030 0.00020 0.00000 0.00163 0.00163 2.64193 R38 2.04830 -0.00003 0.00000 -0.00024 -0.00024 2.04806 R39 2.63836 0.00053 0.00000 0.00442 0.00442 2.64278 R40 2.61491 0.00050 0.00000 0.00414 0.00414 2.61905 R41 2.04799 0.00011 0.00000 0.00094 0.00094 2.04892 R42 2.04497 0.00052 0.00000 0.00436 0.00436 2.04934 R43 2.62882 0.00005 0.00000 0.00039 0.00038 2.62920 R44 2.62763 0.00282 0.00000 0.02349 0.02349 2.65112 R45 2.61750 -0.00097 0.00000 -0.00810 -0.00811 2.60939 R46 2.04208 0.00052 0.00000 0.00436 0.00436 2.04644 R47 2.61692 -0.00115 0.00000 -0.00955 -0.00955 2.60738 R48 2.62668 -0.00082 0.00000 -0.00682 -0.00682 2.61986 R49 2.04798 -0.00056 0.00000 -0.00470 -0.00470 2.04328 R50 2.61191 -0.00047 0.00000 -0.00389 -0.00389 2.60802 R51 2.04834 -0.00045 0.00000 -0.00372 -0.00372 2.04461 A1 1.56406 -0.00115 0.00000 -0.00959 -0.00957 1.55449 A2 1.87802 -0.00169 0.00000 -0.01408 -0.01408 1.86394 A3 1.91615 -0.00170 0.00000 -0.01419 -0.01416 1.90199 A4 2.10213 0.00067 0.00000 0.00561 0.00560 2.10773 A5 2.26181 0.00103 0.00000 0.00858 0.00857 2.27037 A6 1.78859 0.00012 0.00000 0.00098 0.00096 1.78955 A7 1.78685 0.00120 0.00000 0.01003 0.01003 1.79688 A8 1.96216 -0.00012 0.00000 -0.00096 -0.00097 1.96119 A9 2.00898 -0.00053 0.00000 -0.00442 -0.00446 2.00452 A10 2.12445 0.00028 0.00000 0.00237 0.00239 2.12684 A11 2.14974 0.00025 0.00000 0.00204 0.00206 2.15180 A12 1.92413 0.00091 0.00000 0.00760 0.00764 1.93177 A13 2.14670 -0.00069 0.00000 -0.00572 -0.00574 2.14095 A14 2.21235 -0.00023 0.00000 -0.00188 -0.00190 2.21046 A15 1.95644 -0.00101 0.00000 -0.00838 -0.00839 1.94806 A16 1.91192 0.00003 0.00000 0.00027 0.00028 1.91220 A17 1.84849 0.00115 0.00000 0.00955 0.00950 1.85799 A18 1.91693 0.00104 0.00000 0.00863 0.00865 1.92558 A19 1.92788 -0.00111 0.00000 -0.00923 -0.00922 1.91866 A20 1.90046 -0.00009 0.00000 -0.00079 -0.00078 1.89968 A21 1.92530 -0.00079 0.00000 -0.00658 -0.00657 1.91872 A22 1.92701 -0.00009 0.00000 -0.00071 -0.00071 1.92630 A23 1.86632 -0.00051 0.00000 -0.00429 -0.00427 1.86205 A24 1.91421 0.00033 0.00000 0.00278 0.00276 1.91697 A25 1.90175 0.00084 0.00000 0.00697 0.00695 1.90870 A26 1.92868 0.00021 0.00000 0.00173 0.00170 1.93038 A27 1.94425 -0.00120 0.00000 -0.01002 -0.01001 1.93423 A28 1.92699 -0.00004 0.00000 -0.00034 -0.00032 1.92668 A29 1.88099 0.00078 0.00000 0.00649 0.00649 1.88748 A30 1.90661 0.00101 0.00000 0.00838 0.00837 1.91498 A31 1.90754 0.00010 0.00000 0.00082 0.00083 1.90837 A32 1.89668 -0.00064 0.00000 -0.00537 -0.00538 1.89131 A33 1.91667 -0.00041 0.00000 -0.00339 -0.00339 1.91328 A34 1.93010 0.00014 0.00000 0.00116 0.00116 1.93126 A35 1.92893 0.00019 0.00000 0.00156 0.00156 1.93049 A36 1.90131 0.00011 0.00000 0.00088 0.00088 1.90219 A37 1.89290 0.00011 0.00000 0.00090 0.00090 1.89381 A38 1.89321 -0.00013 0.00000 -0.00109 -0.00109 1.89212 A39 1.98210 0.00077 0.00000 0.00642 0.00642 1.98852 A40 2.14601 -0.00149 0.00000 -0.01238 -0.01238 2.13363 A41 2.15496 0.00072 0.00000 0.00596 0.00597 2.16092 A42 1.92766 -0.00011 0.00000 -0.00094 -0.00093 1.92673 A43 2.11448 0.00022 0.00000 0.00186 0.00186 2.11634 A44 2.24070 -0.00011 0.00000 -0.00089 -0.00090 2.23981 A45 1.98875 0.00061 0.00000 0.00506 0.00505 1.99381 A46 2.07756 0.00122 0.00000 0.01013 0.01013 2.08769 A47 2.21680 -0.00182 0.00000 -0.01518 -0.01518 2.20162 A48 2.12075 -0.00166 0.00000 -0.01387 -0.01387 2.10688 A49 2.08808 0.00111 0.00000 0.00922 0.00922 2.09729 A50 2.07435 0.00056 0.00000 0.00465 0.00465 2.07900 A51 2.10824 -0.00000 0.00000 -0.00003 -0.00004 2.10820 A52 2.09710 -0.00022 0.00000 -0.00184 -0.00184 2.09526 A53 2.07763 0.00023 0.00000 0.00189 0.00189 2.07952 A54 2.09187 -0.00009 0.00000 -0.00075 -0.00075 2.09112 A55 2.10233 -0.00006 0.00000 -0.00054 -0.00054 2.10179 A56 2.08895 0.00015 0.00000 0.00128 0.00128 2.09024 A57 2.09470 -0.00018 0.00000 -0.00154 -0.00154 2.09316 A58 2.09768 -0.00004 0.00000 -0.00031 -0.00031 2.09737 A59 2.09080 0.00022 0.00000 0.00185 0.00185 2.09265 A60 2.09345 -0.00025 0.00000 -0.00208 -0.00208 2.09137 A61 2.08911 0.00019 0.00000 0.00161 0.00161 2.09072 A62 2.10062 0.00006 0.00000 0.00047 0.00047 2.10110 A63 2.10760 -0.00044 0.00000 -0.00363 -0.00363 2.10397 A64 2.08022 0.00024 0.00000 0.00204 0.00203 2.08226 A65 2.09534 0.00019 0.00000 0.00160 0.00160 2.09694 A66 2.11402 -0.00406 0.00000 -0.03384 -0.03384 2.08017 A67 2.12341 0.00470 0.00000 0.03921 0.03921 2.16262 A68 2.04534 -0.00065 0.00000 -0.00538 -0.00538 2.03996 A69 2.09086 0.00038 0.00000 0.00320 0.00320 2.09406 A70 2.09134 -0.00034 0.00000 -0.00283 -0.00282 2.08852 A71 2.10092 -0.00004 0.00000 -0.00037 -0.00037 2.10055 A72 2.07171 -0.00016 0.00000 -0.00129 -0.00129 2.07042 A73 2.07393 -0.00008 0.00000 -0.00063 -0.00063 2.07330 A74 2.13755 0.00023 0.00000 0.00192 0.00192 2.13947 A75 2.06349 0.00040 0.00000 0.00332 0.00332 2.06681 A76 2.09283 -0.00019 0.00000 -0.00158 -0.00158 2.09125 A77 2.12686 -0.00021 0.00000 -0.00174 -0.00174 2.12512 A78 2.07686 0.00041 0.00000 0.00345 0.00345 2.08031 A79 2.12849 -0.00033 0.00000 -0.00272 -0.00272 2.12577 A80 2.07783 -0.00009 0.00000 -0.00073 -0.00073 2.07711 A81 2.07474 0.00274 0.00000 0.02284 0.02284 2.09758 A82 2.05617 -0.00196 0.00000 -0.01635 -0.01635 2.03982 A83 2.15227 -0.00078 0.00000 -0.00650 -0.00650 2.14576 A84 3.13861 0.00009 0.00000 0.00075 0.00075 3.13936 A85 3.14928 -0.00029 0.00000 -0.00246 -0.00246 3.14682 D1 0.00030 -0.00009 0.00000 -0.00076 -0.00076 -0.00046 D2 3.12594 -0.00005 0.00000 -0.00041 -0.00041 3.12553 D3 0.00527 0.00011 0.00000 0.00096 0.00095 0.00622 D4 -3.11053 -0.00002 0.00000 -0.00021 -0.00021 -3.11075 D5 1.15843 -0.00001 0.00000 -0.00006 -0.00007 1.15836 D6 -0.96015 0.00015 0.00000 0.00127 0.00127 -0.95888 D7 -3.05913 0.00026 0.00000 0.00219 0.00220 -3.05693 D8 0.01015 -0.00010 0.00000 -0.00081 -0.00081 0.00934 D9 3.07510 -0.00006 0.00000 -0.00047 -0.00046 3.07464 D10 -0.01019 -0.00006 0.00000 -0.00053 -0.00052 -0.01072 D11 3.13293 0.00001 0.00000 0.00009 0.00009 3.13301 D12 -3.06602 -0.00007 0.00000 -0.00059 -0.00058 -3.06660 D13 0.07710 0.00000 0.00000 0.00002 0.00003 0.07713 D14 -1.60536 0.00076 0.00000 0.00629 0.00631 -1.59905 D15 2.54529 0.00009 0.00000 0.00077 0.00077 2.54606 D16 0.49830 -0.00044 0.00000 -0.00366 -0.00368 0.49462 D17 1.44261 0.00067 0.00000 0.00557 0.00560 1.44820 D18 -0.68993 0.00001 0.00000 0.00005 0.00006 -0.68988 D19 -2.73692 -0.00053 0.00000 -0.00438 -0.00440 -2.74131 D20 -0.00722 0.00023 0.00000 0.00193 0.00192 -0.00530 D21 3.12910 0.00005 0.00000 0.00038 0.00038 3.12947 D22 0.00139 -0.00027 0.00000 -0.00223 -0.00223 -0.00084 D23 -3.13484 -0.00008 0.00000 -0.00066 -0.00067 -3.13550 D24 0.00527 0.00020 0.00000 0.00169 0.00170 0.00697 D25 -3.13792 0.00013 0.00000 0.00105 0.00106 -3.13686 D26 -0.00580 0.00004 0.00000 0.00035 0.00035 -0.00544 D27 -3.13133 0.00002 0.00000 0.00018 0.00018 -3.13115 D28 0.01010 0.00005 0.00000 0.00046 0.00046 0.01056 D29 3.13924 0.00007 0.00000 0.00059 0.00059 3.13983 D30 0.88799 -0.00009 0.00000 -0.00073 -0.00071 0.88728 D31 3.01416 -0.00049 0.00000 -0.00407 -0.00405 3.01011 D32 -1.15579 0.00050 0.00000 0.00413 0.00416 -1.15163 D33 3.01767 0.00000 0.00000 0.00001 0.00000 3.01768 D34 -1.13934 -0.00040 0.00000 -0.00333 -0.00334 -1.14268 D35 0.97389 0.00058 0.00000 0.00486 0.00488 0.97876 D36 -1.16897 -0.00015 0.00000 -0.00129 -0.00132 -1.17029 D37 0.95720 -0.00056 0.00000 -0.00463 -0.00466 0.95254 D38 3.07043 0.00043 0.00000 0.00356 0.00355 3.07398 D39 -1.01850 -0.00021 0.00000 -0.00175 -0.00176 -1.02026 D40 1.10316 0.00022 0.00000 0.00187 0.00187 1.10503 D41 -3.11088 -0.00011 0.00000 -0.00093 -0.00092 -3.11181 D42 3.13954 0.00061 0.00000 0.00511 0.00510 -3.13855 D43 -1.02198 0.00105 0.00000 0.00872 0.00873 -1.01325 D44 1.04716 0.00071 0.00000 0.00593 0.00593 1.05309 D45 1.04264 -0.00077 0.00000 -0.00641 -0.00642 1.03621 D46 -3.11889 -0.00034 0.00000 -0.00279 -0.00279 -3.12167 D47 -1.04975 -0.00067 0.00000 -0.00559 -0.00558 -1.05533 D48 -0.03552 0.00022 0.00000 0.00183 0.00182 -0.03370 D49 3.13812 0.00029 0.00000 0.00239 0.00240 3.14053 D50 2.04539 -0.00056 0.00000 -0.00464 -0.00465 2.04074 D51 -1.06415 -0.00049 0.00000 -0.00407 -0.00407 -1.06822 D52 -2.13344 0.00052 0.00000 0.00431 0.00431 -2.12912 D53 1.04021 0.00059 0.00000 0.00488 0.00489 1.04510 D54 0.99105 -0.00013 0.00000 -0.00107 -0.00108 0.98997 D55 3.08988 -0.00017 0.00000 -0.00142 -0.00143 3.08845 D56 -1.09662 -0.00012 0.00000 -0.00101 -0.00102 -1.09764 D57 -1.14242 0.00003 0.00000 0.00024 0.00025 -1.14217 D58 0.95641 -0.00001 0.00000 -0.00011 -0.00010 0.95631 D59 3.05310 0.00004 0.00000 0.00030 0.00031 3.05341 D60 3.06766 0.00016 0.00000 0.00132 0.00132 3.06897 D61 -1.11670 0.00012 0.00000 0.00096 0.00096 -1.11573 D62 0.97999 0.00016 0.00000 0.00137 0.00137 0.98136 D63 2.37983 0.00047 0.00000 0.00395 0.00395 2.38378 D64 -0.77930 0.00052 0.00000 0.00432 0.00432 -0.77498 D65 -1.75955 -0.00039 0.00000 -0.00322 -0.00322 -1.76277 D66 1.36450 -0.00034 0.00000 -0.00285 -0.00285 1.36165 D67 0.32030 -0.00006 0.00000 -0.00052 -0.00052 0.31978 D68 -2.83883 -0.00002 0.00000 -0.00015 -0.00015 -2.83898 D69 -0.00965 -0.00012 0.00000 -0.00102 -0.00102 -0.01067 D70 -3.13760 -0.00017 0.00000 -0.00139 -0.00139 -3.13900 D71 3.10378 0.00004 0.00000 0.00030 0.00030 3.10408 D72 -0.02417 -0.00001 0.00000 -0.00007 -0.00008 -0.02424 D73 2.85158 0.00001 0.00000 0.00009 0.00009 2.85167 D74 -0.29227 0.00001 0.00000 0.00005 0.00005 -0.29222 D75 -0.30428 0.00005 0.00000 0.00043 0.00043 -0.30384 D76 2.83506 0.00005 0.00000 0.00039 0.00039 2.83545 D77 3.12735 0.00001 0.00000 0.00008 0.00008 3.12743 D78 -0.03686 0.00007 0.00000 0.00061 0.00061 -0.03625 D79 -0.01200 0.00001 0.00000 0.00011 0.00011 -0.01189 D80 3.10697 0.00008 0.00000 0.00064 0.00064 3.10762 D81 -3.12848 -0.00006 0.00000 -0.00051 -0.00051 -3.12900 D82 0.00499 0.00002 0.00000 0.00015 0.00015 0.00514 D83 0.01091 -0.00007 0.00000 -0.00058 -0.00058 0.01034 D84 -3.13880 0.00001 0.00000 0.00008 0.00008 -3.13871 D85 0.00477 0.00003 0.00000 0.00027 0.00027 0.00505 D86 3.13702 0.00003 0.00000 0.00025 0.00025 3.13727 D87 -3.11445 -0.00002 0.00000 -0.00020 -0.00020 -3.11465 D88 0.01780 -0.00003 0.00000 -0.00023 -0.00023 0.01757 D89 -3.14053 -0.00002 0.00000 -0.00014 -0.00014 -3.14067 D90 0.00371 -0.00003 0.00000 -0.00026 -0.00026 0.00345 D91 0.01033 -0.00001 0.00000 -0.00011 -0.00011 0.01023 D92 -3.12861 -0.00003 0.00000 -0.00023 -0.00023 -3.12883 D93 3.13946 -0.00003 0.00000 -0.00029 -0.00029 3.13917 D94 -0.00058 -0.00002 0.00000 -0.00016 -0.00016 -0.00073 D95 -0.00479 -0.00002 0.00000 -0.00017 -0.00017 -0.00496 D96 3.13836 -0.00000 0.00000 -0.00004 -0.00004 3.13832 D97 -0.00262 0.00007 0.00000 0.00061 0.00061 -0.00200 D98 -3.13602 -0.00001 0.00000 -0.00005 -0.00005 -3.13607 D99 3.13741 0.00006 0.00000 0.00049 0.00048 3.13790 D100 0.00401 -0.00002 0.00000 -0.00018 -0.00018 0.00383 D101 -3.11050 -0.00006 0.00000 -0.00051 -0.00052 -3.11102 D102 0.01897 -0.00003 0.00000 -0.00022 -0.00023 0.01874 D103 0.00043 -0.00003 0.00000 -0.00023 -0.00022 0.00021 D104 3.12989 0.00001 0.00000 0.00007 0.00007 3.12997 D105 -0.02884 0.00013 0.00000 0.00110 0.00111 -0.02772 D106 3.10848 -0.00012 0.00000 -0.00097 -0.00098 3.10751 D107 -3.13959 0.00026 0.00000 0.00219 0.00221 -3.13738 D108 -0.00227 0.00002 0.00000 0.00013 0.00012 -0.00215 D109 -3.14112 0.00001 0.00000 0.00007 0.00006 -3.14106 D110 0.00175 0.00002 0.00000 0.00013 0.00013 0.00187 D111 0.01267 -0.00003 0.00000 -0.00022 -0.00022 0.01245 D112 -3.12765 -0.00002 0.00000 -0.00015 -0.00015 -3.12780 D113 3.14076 0.00002 0.00000 0.00015 0.00015 3.14091 D114 -0.00188 -0.00001 0.00000 -0.00011 -0.00011 -0.00200 D115 -0.00211 0.00001 0.00000 0.00008 0.00008 -0.00203 D116 3.13843 -0.00002 0.00000 -0.00018 -0.00018 3.13826 D117 0.00030 -0.00002 0.00000 -0.00021 -0.00020 0.00009 D118 -3.14005 -0.00007 0.00000 -0.00061 -0.00060 -3.14065 D119 -3.14022 0.00001 0.00000 0.00006 0.00006 -3.14016 D120 0.00262 -0.00004 0.00000 -0.00034 -0.00033 0.00228 D121 3.13928 -0.00022 0.00000 -0.00186 -0.00184 3.13744 D122 0.00192 0.00001 0.00000 0.00010 0.00010 0.00201 D123 -0.00353 -0.00018 0.00000 -0.00147 -0.00146 -0.00498 D124 -3.14089 0.00006 0.00000 0.00048 0.00048 -3.14041 Item Value Threshold Converged? Maximum Force 0.005999 0.000002 NO RMS Force 0.000860 0.000001 NO Maximum Displacement 0.146865 0.000006 NO RMS Displacement 0.034650 0.000004 NO Predicted change in Energy=-1.726344D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995677 7.883664 6.656531 2 9 0 -2.081371 10.830917 2.778651 3 9 0 2.371294 9.489284 0.002595 4 8 0 1.048963 8.412841 4.422025 5 7 0 1.116126 11.125299 5.114851 6 7 0 2.115881 10.827912 6.002576 7 7 0 2.792334 12.420921 4.550654 8 7 0 -0.502633 7.378645 6.471586 9 7 0 3.775458 4.354830 12.006611 10 6 0 3.089479 11.634965 5.618949 11 6 0 1.555182 12.070543 4.261099 12 6 0 -0.134249 10.389178 5.131248 13 6 0 -0.092999 9.174753 4.174493 14 6 0 -1.374874 8.308362 4.364008 15 6 0 -1.355361 7.094859 3.428616 16 6 0 -1.489303 7.848312 5.788107 17 6 0 -2.191883 7.211879 8.021932 18 6 0 -0.874171 7.016366 7.747393 19 6 0 2.998051 4.810223 11.287768 20 6 0 0.127527 6.458859 8.663778 21 6 0 -0.114856 6.404349 10.037750 22 6 0 0.820687 5.864302 10.900557 23 6 0 2.027874 5.371077 10.396604 24 6 0 2.285876 5.429646 9.023359 25 6 0 1.340512 5.971404 8.166843 26 6 0 0.013341 9.668625 2.734323 27 6 0 1.143065 9.347233 1.988545 28 6 0 1.272949 9.815724 0.696129 29 6 0 0.317079 10.607209 0.093124 30 6 0 -0.817113 10.939731 0.817739 31 6 0 -0.952106 10.471829 2.109067 32 1 0 4.039862 11.662370 6.127785 33 1 0 0.943897 12.463559 3.461540 34 1 0 0.945736 8.031531 5.315783 35 1 0 -2.236651 8.925412 4.133961 36 1 0 -2.728273 6.979905 8.929564 37 1 0 -1.036928 6.806807 10.442984 38 1 0 0.628054 5.828626 11.966489 39 1 0 3.223969 5.049385 8.634813 40 1 0 1.533044 6.014723 7.100488 41 1 0 1.921948 8.738598 2.430859 42 1 0 0.466085 10.952016 -0.920788 43 1 0 -1.601174 11.556190 0.398372 44 1 0 -0.954569 11.056388 4.861742 45 1 0 -0.279147 10.049498 6.156829 46 1 0 -0.449586 6.508941 3.606182 47 1 0 -2.228307 6.461020 3.601448 48 1 0 -1.362402 7.414299 2.384402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.955826 0.000000 3 F 8.698118 5.415966 0.000000 4 O 4.651038 4.283312 4.736946 0.000000 5 N 5.458196 3.970954 5.512454 2.800348 0.000000 6 N 5.935005 5.292507 6.152799 3.077178 1.369674 7 N 7.650000 5.424123 5.427395 4.372710 2.192402 8 N 2.550396 5.296071 7.386616 2.770868 4.300992 9 N 9.323319 12.704227 13.131287 9.023700 10.020362 10 C 7.223432 5.954115 6.055012 3.997301 2.099523 11 C 6.631619 4.118111 5.046166 3.696071 1.347274 12 C 4.097787 3.085632 5.778463 2.410165 1.451063 13 C 4.031497 2.940217 4.855554 1.394940 2.480098 14 C 2.839548 3.061989 5.869436 2.426781 3.834577 15 C 3.705709 3.861045 5.599898 2.916284 5.019570 16 C 1.739130 4.278236 7.146268 2.937289 4.240304 17 C 1.720959 6.371942 9.503627 4.990463 5.891426 18 C 2.538301 6.379383 8.753871 4.087377 5.270189 19 C 8.174299 11.595445 12.232807 7.994762 9.029215 20 C 3.976620 7.656947 9.446378 4.760205 5.945408 21 C 4.681896 8.726753 10.788981 6.076585 6.930918 22 C 6.054272 9.952616 11.589239 6.965525 7.825585 23 C 6.748133 10.233716 11.185392 6.775410 7.863795 24 C 6.286404 9.340394 9.892530 5.621537 7.006084 25 C 4.973964 8.022266 8.949466 4.479874 5.993967 26 C 5.255853 2.395977 3.613093 2.344749 3.000824 27 C 6.407910 3.636285 2.339385 2.608404 3.596670 28 C 7.581585 4.076638 1.339371 3.987550 4.611365 29 C 7.840304 3.607584 2.340460 4.908186 5.111226 30 C 6.940978 2.335672 3.596414 4.781035 4.715614 31 C 5.617313 1.361075 4.055565 3.686934 3.706662 32 H 8.003562 7.026913 6.710021 4.734399 3.140496 33 H 6.834007 3.504869 4.779965 4.164359 2.134019 34 H 4.165838 4.841174 5.690977 0.977167 3.104965 35 H 2.832794 2.343486 6.214442 3.337809 4.128288 36 H 2.460684 7.285775 10.582691 6.052993 6.820245 37 H 4.396993 8.719308 11.305459 6.571319 7.188465 38 H 6.749093 10.806492 12.632263 7.985879 8.673978 39 H 7.115527 9.791189 9.744483 5.813008 7.331430 40 H 4.919283 7.412017 7.947033 3.627598 5.498597 41 H 6.539897 4.530488 2.581067 2.198401 3.680965 42 H 8.877744 4.493333 2.573333 5.944140 6.073015 43 H 7.388954 2.534233 4.495469 5.752709 5.460271 44 H 4.177747 2.379031 6.093315 3.346017 2.087245 45 H 3.509997 3.907776 6.724082 2.729848 2.046913 46 H 4.204411 4.693294 5.461287 2.556577 5.102774 47 H 3.456342 4.449110 6.578637 3.901724 5.935581 48 H 4.597715 3.513634 4.890711 3.311144 5.231632 6 7 8 9 10 6 N 0.000000 7 N 2.259057 0.000000 8 N 4.355919 6.322289 0.000000 9 N 8.983509 11.028129 7.621156 0.000000 10 C 1.321513 1.359145 5.634405 9.709437 0.000000 11 C 2.211619 1.318011 5.579853 11.155932 2.094649 12 C 2.452507 3.609704 3.315949 9.948356 3.490310 13 C 3.309679 4.359387 2.944561 9.976907 4.274022 14 C 4.606345 5.857781 2.463141 10.028246 5.707155 15 C 5.710559 6.843192 3.172908 10.364124 6.720620 16 C 4.682026 6.385332 1.288894 8.865208 5.944123 17 C 5.975812 8.001644 2.298902 7.723312 7.295944 18 C 5.149047 7.271287 1.377305 6.844250 6.447655 19 C 8.057547 10.166304 6.484380 1.152597 8.872484 20 C 5.488549 7.717847 2.459434 5.376697 6.695985 21 C 6.389580 8.646335 3.717143 4.817829 7.559955 22 C 7.092614 9.337982 4.864175 3.497503 8.145143 23 C 7.006588 9.190202 5.083263 2.584363 7.949169 24 C 6.188321 8.315017 4.252755 3.503409 7.123326 25 C 5.373167 7.535308 2.872526 4.825566 6.451866 26 C 4.055379 4.312423 4.413318 11.329840 4.652976 27 C 4.387623 4.328055 5.165396 11.498488 4.711909 28 C 5.467490 4.894175 6.515209 12.806675 5.553700 29 C 6.181101 5.411655 7.195855 13.891860 6.267154 30 C 5.957977 5.399694 6.689261 13.771110 6.228678 31 C 4.969784 4.876591 5.366692 12.559017 5.477825 32 H 2.100880 2.149201 6.253220 9.382465 1.078375 33 H 3.241257 2.145858 6.083517 12.115587 3.153491 34 H 3.108162 4.823079 1.964666 8.142029 4.203841 35 H 5.104485 6.138641 3.296027 10.909367 6.157478 36 H 6.843994 8.902619 3.339780 7.658835 8.153282 37 H 6.769544 8.994503 4.047774 5.622827 7.975567 38 H 7.923052 10.155641 5.820221 3.475606 8.947818 39 H 6.445767 8.438377 4.898220 3.486484 7.244542 40 H 4.971107 7.009054 2.529779 5.643908 6.017023 41 H 4.142464 4.337119 4.904645 10.693360 4.462733 42 H 7.118300 6.124197 8.267683 14.885981 7.079320 43 H 6.764170 6.106728 7.452691 14.680564 7.018751 44 H 3.283499 3.999751 4.040004 10.878105 4.154809 45 H 2.523070 4.199695 2.698607 9.115318 3.761737 46 H 5.565775 6.808347 2.994952 9.646678 6.546170 47 H 6.611137 7.850367 3.472416 10.541726 7.688880 48 H 6.069794 6.857168 4.176787 11.328939 6.935097 11 12 13 14 15 11 C 0.000000 12 C 2.537386 0.000000 13 C 3.333107 1.546580 0.000000 14 C 4.769677 2.541181 1.558767 0.000000 15 C 5.824235 3.904177 2.544769 1.532295 0.000000 16 C 5.424747 2.953579 2.512541 1.500933 2.480490 17 C 7.196595 4.762892 4.802185 3.905149 4.670333 18 C 6.603083 4.332154 4.246702 3.656125 4.346210 19 C 10.206282 8.879120 8.899572 8.904937 9.270277 20 C 7.274117 5.291002 5.251513 4.915882 5.478172 21 C 8.262233 6.320839 6.484860 6.115903 6.759905 22 C 9.118077 7.394007 7.552076 7.315764 7.879046 23 C 9.096741 7.588154 7.594782 7.523201 7.935399 24 C 8.204545 6.752962 6.572395 6.587690 6.879876 25 C 7.245717 5.559360 5.315567 5.224581 5.566029 26 C 3.236901 2.507235 1.526207 2.536401 2.996608 27 C 3.570821 3.548769 2.517135 3.614151 3.659115 28 C 4.227632 4.688213 3.791527 4.768275 4.666649 29 C 4.587620 5.062995 4.344843 5.136910 5.124370 30 C 4.331656 4.401791 3.860995 4.450979 4.678614 31 C 3.670643 3.131979 2.585818 3.153423 3.647979 32 H 3.134447 4.476305 5.204241 6.609058 7.566776 33 H 1.080474 2.872870 3.521320 4.843223 5.840429 34 H 4.218696 2.599792 1.920538 2.523438 3.119904 35 H 4.928084 2.749051 2.158485 1.084588 2.150605 36 H 8.127555 5.725322 5.862827 4.943763 5.670849 37 H 8.523008 6.470143 6.766990 6.270792 7.027499 38 H 9.959625 8.252288 8.510680 8.243696 8.856216 39 H 8.438654 7.215676 6.922094 7.071779 7.229019 40 H 6.688466 5.078743 4.603396 4.604899 4.795021 41 H 3.819182 3.774183 2.700093 3.845934 3.799757 42 H 5.411948 6.107726 5.425230 6.189273 6.092014 43 H 5.014759 5.090570 4.712210 5.130874 5.398729 44 H 2.772748 1.091204 2.180634 2.824188 4.231807 45 H 3.323128 1.090043 2.174739 2.728806 4.163085 46 H 5.948061 4.181089 2.748943 2.160642 1.093279 47 H 6.798285 4.706993 3.500324 2.173136 1.092547 48 H 5.806453 4.231244 2.813363 2.172175 1.092005 16 17 18 19 20 16 C 0.000000 17 C 2.426652 0.000000 18 C 2.215699 1.360133 0.000000 19 C 7.720919 6.585518 5.691697 0.000000 20 C 3.579693 2.521639 1.467642 4.224125 0.000000 21 C 4.693997 3.004941 2.489350 3.714023 1.396253 22 C 5.950588 4.379272 3.760617 2.449883 2.416020 23 C 6.304401 5.180151 4.259948 1.431773 2.792360 24 C 5.528904 4.922350 3.759211 2.453248 2.418067 25 C 4.145964 3.746677 2.484492 3.719670 1.398531 26 C 3.859673 6.233573 5.740473 10.279785 6.743447 27 C 4.859300 7.216881 6.531961 10.511944 7.343892 28 C 6.117924 8.511902 7.884596 11.841192 8.721466 29 C 6.580833 8.982714 8.538212 12.888471 9.523699 30 C 5.891797 8.227227 7.963426 12.718012 9.084651 31 C 4.550468 6.864859 6.613397 11.485036 7.761042 32 H 6.725629 7.888555 6.953862 8.640758 6.986712 33 H 5.712607 7.629576 7.165600 11.137456 7.986623 34 H 2.487182 4.223710 3.202397 7.088965 3.788382 35 H 2.110657 4.249061 4.307865 9.773118 5.673840 36 H 3.486822 1.079501 2.199217 6.561969 2.915086 37 H 4.791373 2.712839 2.708619 4.580509 2.154669 38 H 6.836280 5.042317 4.633376 2.667338 3.399356 39 H 6.176784 5.863740 4.631552 2.673276 3.402265 40 H 3.770805 4.019617 2.686346 4.596779 2.148630 41 H 4.868302 7.107361 6.248992 9.748587 6.875059 42 H 7.646293 10.051152 9.613687 13.898967 10.590891 43 H 6.542944 8.794353 8.668717 13.610286 9.863474 44 H 3.381692 5.128157 4.965402 9.794467 6.063306 45 H 2.538829 3.897339 3.476182 8.032220 4.398052 46 H 2.763282 4.798809 4.193731 8.589447 5.090663 47 H 2.692988 4.483948 4.396698 9.440310 5.583649 48 H 3.433611 5.701821 5.399851 10.250107 6.524057 21 22 23 24 25 21 C 0.000000 22 C 1.382507 0.000000 23 C 2.405767 1.398049 0.000000 24 C 2.782543 2.420657 1.398498 0.000000 25 C 2.409529 2.784759 2.409293 1.385942 0.000000 26 C 8.000749 9.045002 9.013202 7.917407 6.703961 27 C 8.662138 9.573855 9.342813 8.132780 7.043193 28 C 10.041384 10.952107 10.696916 9.466070 8.402079 29 C 10.804915 11.813103 11.683560 10.508683 9.366058 30 C 10.299100 11.406384 11.439340 10.359622 9.129564 31 C 8.950386 10.082777 10.177486 9.149621 7.887114 32 H 7.758627 8.170681 7.864558 7.092790 6.620524 33 H 9.004528 9.945067 9.978648 9.067010 8.027780 34 H 5.105836 5.991847 5.836419 4.723548 3.539565 35 H 6.761102 8.031471 8.369000 7.521957 6.147064 36 H 2.896428 4.210048 5.230819 5.249171 4.260731 37 H 1.084622 2.132703 3.384743 3.866903 3.395724 38 H 2.145554 1.083785 2.152530 3.401407 3.868500 39 H 3.866770 3.401978 2.153610 1.084244 2.148610 40 H 3.390411 3.869186 3.394630 2.146276 1.084462 41 H 8.213531 9.011667 8.648960 7.385301 6.395072 42 H 11.878903 12.874578 12.714928 11.519300 10.399815 43 H 11.030332 12.188474 12.304075 11.270941 10.009620 44 H 7.009825 8.159447 8.476581 7.712312 6.484454 45 H 5.326881 6.420939 6.722028 6.011603 4.826417 46 H 6.441123 7.432164 7.317265 6.163882 4.928796 47 H 6.774649 7.932807 8.091798 7.130126 5.815413 48 H 7.819854 8.927109 8.936672 7.830998 6.544029 26 27 28 29 30 26 C 0.000000 27 C 1.391314 0.000000 28 C 2.400518 1.380831 0.000000 29 C 2.819420 2.421242 1.379764 0.000000 30 C 2.445129 2.783726 2.376245 1.386373 0.000000 31 C 1.402915 2.380963 2.716199 2.386039 1.380103 32 H 5.630584 5.557392 6.369364 7.168654 7.232496 33 H 3.034210 3.452661 3.842759 3.896813 3.523193 34 H 3.195836 3.583367 4.963025 5.857088 5.638941 35 H 2.752057 4.025322 4.992859 5.067380 4.131573 36 H 7.288805 8.292723 9.583377 10.025676 9.226834 37 H 8.289543 9.093057 10.458983 11.108375 10.477343 38 H 10.017802 10.592695 11.972212 12.802669 12.349353 39 H 8.152380 8.183797 9.462937 10.597163 10.589295 40 H 5.892699 6.114709 7.451918 8.465970 8.321771 41 H 2.144720 1.082930 2.142590 3.395926 3.866471 42 H 3.900244 3.390847 2.134621 1.081255 2.160839 43 H 3.409726 3.865099 3.373198 2.161813 1.081962 44 H 2.718206 3.946712 4.883996 4.955660 4.048019 45 H 3.456033 4.459872 5.681805 6.118418 5.439467 46 H 3.310294 3.634445 4.729731 5.452078 5.248084 47 H 4.008195 4.722058 5.652762 5.998184 5.458879 48 H 2.664039 3.189090 3.944894 4.273791 3.896209 31 32 33 34 35 31 C 0.000000 32 H 6.518223 0.000000 33 H 3.064473 4.163624 0.000000 34 H 4.454198 4.839003 4.804278 0.000000 35 H 2.853359 7.131682 4.804843 3.510457 0.000000 36 H 7.865589 8.693854 8.570565 5.259627 5.198510 37 H 9.104601 8.244467 9.201254 5.631972 6.762514 38 H 11.010222 8.931039 10.791489 7.013245 8.896354 39 H 9.456630 7.119160 9.323704 5.009941 8.068433 40 H 7.138351 6.255094 7.428090 2.756378 5.610971 41 H 3.371621 5.167327 3.986755 3.126615 4.497711 42 H 3.379625 7.934662 4.660242 6.903195 6.079670 43 H 2.126877 8.041066 4.084569 6.564366 4.612966 44 H 2.814060 5.187911 2.746793 3.600981 2.591227 45 H 4.124999 4.610427 3.819438 2.505971 3.031070 46 H 4.265954 7.285016 6.117205 2.681033 3.051472 47 H 4.465700 8.527975 6.790650 3.934463 2.521283 48 H 3.097199 7.825821 5.654579 3.781728 2.471584 36 37 38 39 40 36 H 0.000000 37 H 2.276192 0.000000 38 H 4.670470 2.459689 0.000000 39 H 6.264421 4.951087 4.294887 0.000000 40 H 4.736657 4.290039 4.952938 2.478963 0.000000 41 H 8.182343 8.756764 10.053374 7.334480 5.419980 42 H 11.091033 12.189221 13.869291 11.565313 9.479247 43 H 9.746486 11.125163 13.099457 11.552466 9.243892 44 H 6.025854 7.015411 8.961675 8.232881 6.051329 45 H 4.807149 5.427744 7.238157 6.588882 4.522603 46 H 5.809701 6.868447 8.456883 6.396283 4.047870 47 H 5.376618 6.953098 8.861863 7.553462 5.156571 48 H 6.700258 8.087999 9.914266 8.105261 5.708230 41 42 43 44 45 41 H 0.000000 42 H 4.272270 0.000000 43 H 4.947951 2.525623 0.000000 44 H 4.422182 5.955401 4.537573 0.000000 45 H 4.521740 7.173741 6.097352 1.774055 0.000000 46 H 3.460771 6.408808 6.090232 4.744545 4.366967 47 H 4.876706 6.919495 6.050930 4.932358 4.817299 48 H 3.541593 5.175238 4.599629 4.423613 4.727465 46 47 48 46 H 0.000000 47 H 1.779373 0.000000 48 H 1.773599 1.771930 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335098 0.0735168 0.0656413 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3130.3612895545 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3130.3202743730 Hartrees. 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-44707.chk" B after Tr= 0.001221 -0.005188 0.008083 Rot= 1.000000 0.000260 0.000059 -0.000110 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RCAM-B3LYP) = -1794.79679853 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0073 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000021912 0.000113073 -0.000051653 2 9 0.003602026 -0.003163780 0.003093415 3 9 0.001767476 -0.000514401 -0.001125817 4 8 0.002963187 -0.004243892 0.005660271 5 7 0.008773790 -0.001547021 0.007773277 6 7 -0.006414029 0.002447125 -0.006171353 7 7 -0.001359847 0.001078694 -0.001695228 8 7 0.007667323 -0.003347745 0.003787397 9 7 0.006904249 -0.003954276 0.006364871 10 6 -0.011155893 -0.003120035 -0.002874276 11 6 0.002730708 -0.000843726 0.002542517 12 6 0.004395165 0.003443222 0.000349043 13 6 -0.004715209 0.004040540 -0.003594004 14 6 0.003080361 -0.001578988 -0.001449108 15 6 0.000524440 -0.001680928 -0.000106568 16 6 -0.008580751 0.003527495 -0.006033999 17 6 -0.003795098 0.000530982 0.000192480 18 6 0.001484513 -0.001208312 0.002185014 19 6 -0.005383767 0.003034334 -0.005078530 20 6 0.002453987 -0.000893081 0.000134231 21 6 0.000042280 0.000014521 0.001374049 22 6 0.000810053 -0.000470225 0.000102961 23 6 -0.001197911 0.000909640 -0.002279344 24 6 -0.001366989 0.000626186 0.000369343 25 6 0.000227964 -0.000314052 0.000556458 26 6 -0.003892971 0.003286737 -0.002918822 27 6 0.000156999 -0.000766355 0.001914031 28 6 0.001269960 -0.000299136 -0.001041915 29 6 -0.000070471 0.000966100 -0.002198998 30 6 -0.000307608 -0.000114897 0.000660636 31 6 0.002370650 -0.003602502 0.005382917 32 1 0.001161198 -0.000239698 0.000795111 33 1 0.000199327 0.000170007 -0.000229393 34 1 0.001407698 0.000414455 -0.002692453 35 1 -0.004223803 0.003771622 -0.001973310 36 1 0.000132290 0.000042719 -0.000431097 37 1 0.000436808 -0.000120538 0.000105526 38 1 0.000134610 -0.000092932 0.000086504 39 1 -0.000217490 0.000107428 0.000188544 40 1 -0.000191588 0.000039746 0.001014171 41 1 -0.001049975 0.000909552 -0.000770781 42 1 0.000191311 0.000416550 -0.001232778 43 1 -0.000797584 0.000508669 -0.000141048 44 1 0.000240366 0.000379563 -0.000458999 45 1 0.000731345 0.000684714 -0.000147801 46 1 -0.001433145 0.000777252 -0.000340886 47 1 0.000262847 -0.000034821 -0.000044015 48 1 0.000053112 -0.000089586 0.000449411 ------------------------------------------------------------------- Cartesian Forces: Max 0.011155893 RMS 0.002833271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013969910 RMS 0.002349078 Search for a local minimum. Step number 53 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search 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 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 -1 0 0 1 1 0 1 1 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -1.00000. Iteration 1 RMS(Cart)= 0.02840357 RMS(Int)= 0.00024326 Iteration 2 RMS(Cart)= 0.00044720 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28648 -0.00001 -0.00336 0.00000 -0.00336 3.28311 R2 3.25214 0.00173 0.00022 0.00000 0.00022 3.25236 R3 2.57206 -0.00230 -0.00407 0.00000 -0.00407 2.56799 R4 2.53104 0.00216 0.00332 0.00000 0.00332 2.53436 R5 2.63605 0.00620 0.01489 0.00000 0.01489 2.65095 R6 1.84658 -0.00277 -0.00653 0.00000 -0.00653 1.84004 R7 2.58831 -0.01397 -0.03417 0.00000 -0.03417 2.55414 R8 2.54598 -0.00127 -0.00028 0.00000 -0.00028 2.54570 R9 2.74211 -0.00627 -0.01545 0.00000 -0.01545 2.72666 R10 2.49730 -0.00534 -0.00793 0.00000 -0.00793 2.48936 R11 2.56841 -0.00077 -0.00015 0.00000 -0.00015 2.56827 R12 2.49068 -0.00562 -0.00522 0.00000 -0.00522 2.48546 R13 2.43566 0.01111 0.01855 0.00000 0.01855 2.45421 R14 2.60273 0.00362 0.00648 0.00000 0.00648 2.60921 R15 2.17809 0.01019 0.00758 0.00000 0.00758 2.18567 R16 2.03783 0.00139 0.00398 0.00000 0.00398 2.04181 R17 2.04180 0.00012 0.00026 0.00000 0.00026 2.04206 R18 2.92261 0.00187 0.00797 0.00000 0.00797 2.93059 R19 2.06208 0.00016 -0.00150 0.00000 -0.00150 2.06057 R20 2.05988 -0.00045 -0.00108 0.00000 -0.00108 2.05881 R21 2.94564 0.00186 0.00493 0.00000 0.00493 2.95057 R22 2.88411 -0.00207 -0.00583 0.00000 -0.00583 2.87829 R23 2.89562 0.00083 0.00236 0.00000 0.00236 2.89797 R24 2.83635 0.00294 0.00724 0.00000 0.00724 2.84359 R25 2.04957 0.00592 0.01428 0.00000 0.01428 2.06386 R26 2.06600 -0.00166 -0.00464 0.00000 -0.00464 2.06136 R27 2.06461 -0.00020 -0.00070 0.00000 -0.00070 2.06391 R28 2.06359 -0.00046 -0.00101 0.00000 -0.00101 2.06258 R29 2.57028 0.00416 0.00682 0.00000 0.00682 2.57710 R30 2.03996 -0.00044 -0.00070 0.00000 -0.00070 2.03926 R31 2.77344 0.00407 0.00941 0.00000 0.00941 2.78286 R32 2.70566 0.00219 0.00554 0.00000 0.00554 2.71120 R33 2.63853 0.00192 0.00341 0.00000 0.00341 2.64195 R34 2.64284 -0.00102 -0.00208 0.00000 -0.00208 2.64076 R35 2.61256 0.00088 0.00185 0.00000 0.00185 2.61441 R36 2.04964 -0.00038 -0.00061 0.00000 -0.00061 2.04903 R37 2.64193 -0.00060 -0.00107 0.00000 -0.00107 2.64086 R38 2.04806 0.00006 0.00016 0.00000 0.00016 2.04821 R39 2.64278 -0.00153 -0.00349 0.00000 -0.00349 2.63929 R40 2.61905 -0.00131 -0.00289 0.00000 -0.00289 2.61616 R41 2.04892 -0.00029 -0.00069 0.00000 -0.00069 2.04824 R42 2.04934 -0.00103 -0.00289 0.00000 -0.00289 2.04644 R43 2.62920 0.00096 0.00038 0.00000 0.00038 2.62958 R44 2.65112 -0.01195 -0.02058 0.00000 -0.02058 2.63054 R45 2.60939 0.00373 0.00638 0.00000 0.00638 2.61577 R46 2.04644 -0.00158 -0.00327 0.00000 -0.00327 2.04317 R47 2.60738 0.00318 0.00747 0.00000 0.00747 2.61484 R48 2.61986 0.00309 0.00529 0.00000 0.00529 2.62515 R49 2.04328 0.00132 0.00327 0.00000 0.00327 2.04654 R50 2.60802 0.00155 0.00309 0.00000 0.00309 2.61111 R51 2.04461 0.00092 0.00253 0.00000 0.00253 2.04715 A1 1.55449 0.00223 0.00535 0.00000 0.00535 1.55983 A2 1.86394 0.00241 0.00736 0.00000 0.00736 1.87129 A3 1.90199 0.00395 0.00940 0.00000 0.00940 1.91139 A4 2.10773 -0.00325 -0.00525 0.00000 -0.00525 2.10248 A5 2.27037 -0.00071 -0.00422 0.00000 -0.00422 2.26616 A6 1.78955 -0.00272 -0.00219 0.00000 -0.00219 1.78736 A7 1.79688 -0.00489 -0.00922 0.00000 -0.00922 1.78766 A8 1.96119 0.00063 0.00141 0.00000 0.00141 1.96260 A9 2.00452 0.00412 0.00543 0.00000 0.00543 2.00995 A10 2.12684 -0.00237 -0.00319 0.00000 -0.00319 2.12365 A11 2.15180 -0.00175 -0.00223 0.00000 -0.00223 2.14956 A12 1.93177 -0.00046 -0.00342 0.00000 -0.00342 1.92835 A13 2.14095 0.00055 0.00207 0.00000 0.00207 2.14303 A14 2.21046 -0.00009 0.00135 0.00000 0.00135 2.21180 A15 1.94806 0.00154 0.00486 0.00000 0.00486 1.95291 A16 1.91220 -0.00066 -0.00127 0.00000 -0.00127 1.91093 A17 1.85799 -0.00107 -0.00401 0.00000 -0.00401 1.85398 A18 1.92558 -0.00051 -0.00079 0.00000 -0.00079 1.92479 A19 1.91866 0.00028 -0.00061 0.00000 -0.00061 1.91806 A20 1.89968 0.00038 0.00168 0.00000 0.00168 1.90135 A21 1.91872 0.00009 -0.00066 0.00000 -0.00066 1.91807 A22 1.92630 0.00019 -0.00088 0.00000 -0.00088 1.92542 A23 1.86205 0.00198 0.00396 0.00000 0.00396 1.86601 A24 1.91697 0.00060 0.00244 0.00000 0.00244 1.91940 A25 1.90870 -0.00134 -0.00233 0.00000 -0.00233 1.90637 A26 1.93038 -0.00151 -0.00256 0.00000 -0.00256 1.92782 A27 1.93423 0.00081 0.00415 0.00000 0.00415 1.93838 A28 1.92668 0.00063 0.00161 0.00000 0.00161 1.92829 A29 1.88748 -0.00083 -0.00225 0.00000 -0.00225 1.88523 A30 1.91498 -0.00100 -0.00448 0.00000 -0.00448 1.91050 A31 1.90837 0.00002 -0.00022 0.00000 -0.00022 1.90815 A32 1.89131 0.00037 0.00117 0.00000 0.00117 1.89248 A33 1.91328 0.00016 0.00070 0.00000 0.00070 1.91399 A34 1.93126 0.00018 0.00019 0.00000 0.00019 1.93145 A35 1.93049 -0.00012 -0.00049 0.00000 -0.00049 1.93000 A36 1.90219 -0.00019 -0.00069 0.00000 -0.00069 1.90149 A37 1.89381 -0.00005 -0.00023 0.00000 -0.00023 1.89358 A38 1.89212 0.00000 0.00050 0.00000 0.00050 1.89263 A39 1.98852 -0.00233 -0.00475 0.00000 -0.00475 1.98376 A40 2.13363 0.00079 0.00417 0.00000 0.00417 2.13780 A41 2.16092 0.00154 0.00056 0.00000 0.00056 2.16148 A42 1.92673 0.00139 0.00189 0.00000 0.00189 1.92862 A43 2.11634 -0.00077 -0.00120 0.00000 -0.00120 2.11514 A44 2.23981 -0.00061 -0.00063 0.00000 -0.00063 2.23918 A45 1.99381 -0.00192 -0.00393 0.00000 -0.00393 1.98988 A46 2.08769 -0.00075 -0.00467 0.00000 -0.00467 2.08302 A47 2.20162 0.00267 0.00861 0.00000 0.00861 2.21023 A48 2.10688 0.00287 0.00849 0.00000 0.00849 2.11537 A49 2.09729 -0.00164 -0.00536 0.00000 -0.00536 2.09193 A50 2.07900 -0.00124 -0.00312 0.00000 -0.00312 2.07588 A51 2.10820 -0.00014 -0.00016 0.00000 -0.00016 2.10804 A52 2.09526 0.00033 0.00096 0.00000 0.00096 2.09622 A53 2.07952 -0.00019 -0.00078 0.00000 -0.00078 2.07874 A54 2.09112 -0.00003 0.00030 0.00000 0.00030 2.09142 A55 2.10179 0.00019 0.00034 0.00000 0.00034 2.10213 A56 2.09024 -0.00016 -0.00064 0.00000 -0.00064 2.08960 A57 2.09316 0.00024 0.00086 0.00000 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0.00132 0.00000 0.00132 2.09257 A77 2.12512 0.00080 0.00109 0.00000 0.00109 2.12621 A78 2.08031 -0.00042 -0.00226 0.00000 -0.00226 2.07805 A79 2.12577 0.00047 0.00142 0.00000 0.00142 2.12719 A80 2.07711 -0.00005 0.00085 0.00000 0.00085 2.07795 A81 2.09758 -0.00776 -0.01779 0.00000 -0.01779 2.07980 A82 2.03982 0.00566 0.01345 0.00000 0.01345 2.05327 A83 2.14576 0.00210 0.00433 0.00000 0.00433 2.15009 A84 3.13936 -0.00000 0.00015 0.00000 0.00015 3.13950 A85 3.14682 -0.00014 -0.00229 0.00000 -0.00229 3.14453 D1 -0.00046 -0.00003 -0.00042 0.00000 -0.00042 -0.00088 D2 3.12553 -0.00001 -0.00220 0.00000 -0.00220 3.12333 D3 0.00622 0.00011 0.00164 0.00000 0.00164 0.00786 D4 -3.11075 0.00004 -0.00083 0.00000 -0.00083 -3.11157 D5 1.15836 0.00050 -0.00008 0.00000 -0.00008 1.15828 D6 -0.95888 -0.00042 -0.00212 0.00000 -0.00212 -0.96101 D7 -3.05693 0.00009 -0.00094 0.00000 -0.00094 -3.05787 D8 0.00934 -0.00002 -0.00037 0.00000 -0.00037 0.00897 D9 3.07464 -0.00008 -0.00129 0.00000 -0.00129 3.07335 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0.00222 0.00000 0.00222 0.01278 D29 3.13983 0.00010 0.00347 0.00000 0.00347 -3.13988 D30 0.88728 0.00029 0.00099 0.00000 0.00099 0.88828 D31 3.01011 0.00097 0.00105 0.00000 0.00105 3.01116 D32 -1.15163 -0.00138 -0.00206 0.00000 -0.00206 -1.15369 D33 3.01768 0.00016 0.00216 0.00000 0.00216 3.01983 D34 -1.14268 0.00083 0.00221 0.00000 0.00221 -1.14047 D35 0.97876 -0.00151 -0.00090 0.00000 -0.00090 0.97786 D36 -1.17029 0.00049 0.00335 0.00000 0.00335 -1.16694 D37 0.95254 0.00116 0.00341 0.00000 0.00341 0.95594 D38 3.07398 -0.00118 0.00029 0.00000 0.00029 3.07428 D39 -1.02026 -0.00011 0.00283 0.00000 0.00283 -1.01743 D40 1.10503 -0.00040 0.00105 0.00000 0.00105 1.10609 D41 -3.11181 -0.00009 0.00204 0.00000 0.00204 -3.10976 D42 -3.13855 -0.00073 0.00263 0.00000 0.00263 -3.13592 D43 -1.01325 -0.00102 0.00085 0.00000 0.00085 -1.01240 D44 1.05309 -0.00071 0.00184 0.00000 0.00184 1.05493 D45 1.03621 0.00152 0.00560 0.00000 0.00560 1.04181 D46 -3.12167 0.00123 0.00382 0.00000 0.00382 -3.11786 D47 -1.05533 0.00154 0.00481 0.00000 0.00481 -1.05052 D48 -0.03370 -0.00003 0.00224 0.00000 0.00224 -0.03146 D49 3.14053 -0.00002 0.00311 0.00000 0.00311 -3.13954 D50 2.04074 0.00048 0.00245 0.00000 0.00245 2.04319 D51 -1.06822 0.00049 0.00333 0.00000 0.00333 -1.06490 D52 -2.12912 -0.00061 0.00234 0.00000 0.00234 -2.12678 D53 1.04510 -0.00060 0.00322 0.00000 0.00322 1.04832 D54 0.98997 0.00038 0.00093 0.00000 0.00093 0.99091 D55 3.08845 0.00036 0.00065 0.00000 0.00065 3.08910 D56 -1.09764 0.00041 0.00108 0.00000 0.00108 -1.09656 D57 -1.14217 -0.00028 -0.00080 0.00000 -0.00080 -1.14297 D58 0.95631 -0.00029 -0.00109 0.00000 -0.00109 0.95522 D59 3.05341 -0.00024 -0.00066 0.00000 -0.00066 3.05275 D60 3.06897 -0.00014 0.00057 0.00000 0.00057 3.06954 D61 -1.11573 -0.00016 0.00028 0.00000 0.00028 -1.11545 D62 0.98136 -0.00011 0.00071 0.00000 0.00071 0.98208 D63 2.38378 -0.00036 0.00842 0.00000 0.00842 2.39219 D64 -0.77498 -0.00036 0.00641 0.00000 0.00641 -0.76857 D65 -1.76277 0.00041 0.01168 0.00000 0.01168 -1.75109 D66 1.36165 0.00040 0.00968 0.00000 0.00968 1.37133 D67 0.31978 0.00007 0.00951 0.00000 0.00951 0.32929 D68 -2.83898 0.00007 0.00751 0.00000 0.00751 -2.83148 D69 -0.01067 -0.00016 -0.00249 0.00000 -0.00249 -0.01316 D70 -3.13900 -0.00010 -0.00373 0.00000 -0.00373 3.14046 D71 3.10408 -0.00007 0.00020 0.00000 0.00020 3.10428 D72 -0.02424 -0.00001 -0.00105 0.00000 -0.00105 -0.02529 D73 2.85167 -0.00005 0.00202 0.00000 0.00202 2.85369 D74 -0.29222 0.00000 0.00336 0.00000 0.00336 -0.28887 D75 -0.30384 -0.00012 0.00334 0.00000 0.00334 -0.30050 D76 2.83545 -0.00007 0.00468 0.00000 0.00468 2.84013 D77 3.12743 -0.00001 0.00068 0.00000 0.00068 3.12811 D78 -0.03625 -0.00001 0.00192 0.00000 0.00192 -0.03432 D79 -0.01189 -0.00006 -0.00064 0.00000 -0.00064 -0.01253 D80 3.10762 -0.00007 0.00060 0.00000 0.00060 3.10822 D81 -3.12900 -0.00004 -0.00229 0.00000 -0.00229 -3.13129 D82 0.00514 0.00001 0.00001 0.00000 0.00001 0.00514 D83 0.01034 0.00002 -0.00098 0.00000 -0.00098 0.00936 D84 -3.13871 0.00007 0.00132 0.00000 0.00132 -3.13739 D85 0.00505 0.00006 0.00161 0.00000 0.00161 0.00666 D86 3.13727 0.00002 0.00118 0.00000 0.00118 3.13845 D87 -3.11465 0.00006 0.00036 0.00000 0.00036 -3.11430 D88 0.01757 0.00003 -0.00007 0.00000 -0.00007 0.01749 D89 -3.14067 -0.00004 -0.00139 0.00000 -0.00139 3.14112 D90 0.00345 -0.00001 -0.00095 0.00000 -0.00095 0.00251 D91 0.01023 -0.00001 -0.00097 0.00000 -0.00097 0.00926 D92 -3.12883 0.00002 -0.00052 0.00000 -0.00052 -3.12936 D93 3.13917 -0.00001 -0.00022 0.00000 -0.00022 3.13895 D94 -0.00073 -0.00001 -0.00032 0.00000 -0.00032 -0.00106 D95 -0.00496 -0.00004 -0.00067 0.00000 -0.00067 -0.00562 D96 3.13832 -0.00004 -0.00077 0.00000 -0.00077 3.13755 D97 -0.00200 0.00003 0.00162 0.00000 0.00162 -0.00039 D98 -3.13607 -0.00002 -0.00070 0.00000 -0.00070 -3.13678 D99 3.13790 0.00003 0.00172 0.00000 0.00172 3.13962 D100 0.00383 -0.00002 -0.00060 0.00000 -0.00060 0.00323 D101 -3.11102 0.00022 -0.00001 0.00000 -0.00001 -3.11103 D102 0.01874 0.00020 0.00051 0.00000 0.00051 0.01924 D103 0.00021 -0.00008 -0.00153 0.00000 -0.00153 -0.00132 D104 3.12997 -0.00010 -0.00101 0.00000 -0.00101 3.12895 D105 -0.02772 0.00018 0.00348 0.00000 0.00348 -0.02425 D106 3.10751 0.00017 0.00097 0.00000 0.00097 3.10847 D107 -3.13738 0.00005 0.00396 0.00000 0.00396 -3.13342 D108 -0.00215 0.00003 0.00145 0.00000 0.00145 -0.00070 D109 -3.14106 0.00002 0.00027 0.00000 0.00027 -3.14079 D110 0.00187 0.00006 0.00059 0.00000 0.00059 0.00246 D111 0.01245 0.00004 -0.00025 0.00000 -0.00025 0.01220 D112 -3.12780 0.00009 0.00006 0.00000 0.00006 -3.12774 D113 3.14091 0.00005 0.00086 0.00000 0.00086 -3.14142 D114 -0.00200 0.00002 0.00022 0.00000 0.00022 -0.00177 D115 -0.00203 0.00000 0.00054 0.00000 0.00054 -0.00148 D116 3.13826 -0.00003 -0.00009 0.00000 -0.00009 3.13816 D117 0.00009 -0.00004 -0.00064 0.00000 -0.00064 -0.00055 D118 -3.14065 -0.00003 -0.00131 0.00000 -0.00131 3.14123 D119 -3.14016 -0.00001 0.00001 0.00000 0.00001 -3.14016 D120 0.00228 0.00000 -0.00066 0.00000 -0.00066 0.00162 D121 3.13744 -0.00003 -0.00294 0.00000 -0.00294 3.13450 D122 0.00201 0.00003 -0.00036 0.00000 -0.00036 0.00165 D123 -0.00498 -0.00004 -0.00229 0.00000 -0.00229 -0.00727 D124 -3.14041 0.00002 0.00029 0.00000 0.00029 -3.14012 Item Value Threshold Converged? Maximum Force 0.013970 0.000002 NO RMS Force 0.002349 0.000001 NO Maximum Displacement 0.153701 0.000006 NO RMS Displacement 0.028508 0.000004 NO Predicted change in Energy=-1.888805D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003739 7.876338 6.631014 2 9 0 -2.037057 10.798946 2.859986 3 9 0 2.342082 9.517161 -0.057494 4 8 0 1.068442 8.394052 4.422442 5 7 0 1.132480 11.116155 5.112601 6 7 0 2.111599 10.809803 5.992534 7 7 0 2.806333 12.410044 4.556796 8 7 0 -0.505568 7.375452 6.475024 9 7 0 3.789957 4.382627 12.017790 10 6 0 3.088035 11.611750 5.620015 11 6 0 1.571646 12.064895 4.263026 12 6 0 -0.112561 10.386956 5.120474 13 6 0 -0.073895 9.166384 4.164604 14 6 0 -1.363293 8.304967 4.347107 15 6 0 -1.347175 7.085084 3.417928 16 6 0 -1.492518 7.846384 5.774452 17 6 0 -2.215675 7.206292 8.006549 18 6 0 -0.890179 7.013014 7.750617 19 6 0 3.003301 4.831824 11.298669 20 6 0 0.112425 6.461167 8.677370 21 6 0 -0.129324 6.399359 10.052980 22 6 0 0.812317 5.864610 10.914018 23 6 0 2.024290 5.386480 10.408570 24 6 0 2.280225 5.453548 9.037206 25 6 0 1.330384 5.986963 8.182879 26 6 0 0.038759 9.658138 2.727457 27 6 0 1.155005 9.346417 1.957307 28 6 0 1.257129 9.832205 0.665173 29 6 0 0.283168 10.631448 0.093088 30 6 0 -0.835676 10.950796 0.852037 31 6 0 -0.934606 10.461771 2.140550 32 1 0 4.037258 11.627644 6.135918 33 1 0 0.962330 12.462239 3.463921 34 1 0 0.964567 8.014215 5.312972 35 1 0 -2.224909 8.931410 4.106342 36 1 0 -2.763553 6.975182 8.907073 37 1 0 -1.054931 6.790244 10.460617 38 1 0 0.620372 5.822064 11.979905 39 1 0 3.222362 5.085637 8.647573 40 1 0 1.524212 6.036169 7.118571 41 1 0 1.941990 8.734723 2.376209 42 1 0 0.407201 10.991401 -0.920766 43 1 0 -1.632945 11.572180 0.462435 44 1 0 -0.928073 11.056589 4.845663 45 1 0 -0.261702 10.050317 6.145843 46 1 0 -0.449547 6.493843 3.603922 47 1 0 -2.225774 6.459107 3.588413 48 1 0 -1.344529 7.399020 2.372583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867932 0.000000 3 F 8.718156 5.415858 0.000000 4 O 4.661381 4.227163 4.790966 0.000000 5 N 5.469031 3.901392 5.545250 2.808962 0.000000 6 N 5.931235 5.198492 6.190871 3.064184 1.351594 7 N 7.655966 5.378962 5.465892 4.377958 2.187431 8 N 2.552661 5.209056 7.441089 2.779954 4.304911 9 N 9.347602 12.609068 13.201222 9.010410 10.004209 10 C 7.217003 5.877497 6.097364 3.983280 2.080211 11 C 6.639693 4.073559 5.074585 3.708600 1.347127 12 C 4.116291 2.997203 5.795961 2.419438 1.442886 13 C 4.041210 2.867280 4.877100 1.402822 2.481058 14 C 2.844471 2.980842 5.882153 2.434532 3.836359 15 C 3.700569 3.818378 5.621759 2.925347 5.026942 16 C 1.737350 4.184287 7.176855 2.947267 4.245005 17 C 1.721076 6.279027 9.546835 5.004200 5.905261 18 C 2.542827 6.290221 8.813902 4.101245 5.280724 19 C 8.193936 11.498831 12.302521 7.982208 9.014445 20 C 3.987575 7.568260 9.518840 4.770160 5.951219 21 C 4.706759 8.644939 10.865092 6.092323 6.946053 22 C 6.078935 9.865801 11.664278 6.971674 7.831837 23 C 6.763903 10.137576 11.256199 6.767043 7.853139 24 C 6.291259 9.239602 9.961443 5.604555 6.984623 25 C 4.976207 7.926413 9.021617 4.472536 5.981169 26 C 5.260168 2.372344 3.616783 2.351836 3.001824 27 C 6.426494 3.621316 2.344723 2.644123 3.617784 28 C 7.587600 4.074733 1.341128 4.027525 4.630733 29 C 7.819134 3.614861 2.345941 4.936182 5.113881 30 C 6.895605 2.344832 3.602874 4.786481 4.696104 31 C 5.579430 1.358923 4.057138 3.673512 3.678879 32 H 7.993313 6.950955 6.759150 4.712323 3.121944 33 H 6.840370 3.482471 4.793492 4.180929 2.135190 34 H 4.183742 4.773009 5.744414 0.973709 3.112937 35 H 2.844947 2.253082 6.207901 3.351840 4.130101 36 H 2.459719 7.191400 10.625095 6.067066 6.835551 37 H 4.432077 8.648922 11.384482 6.598520 7.218002 38 H 6.779738 10.724001 12.708934 7.995695 8.686168 39 H 7.114692 9.685016 9.807726 5.782449 7.295942 40 H 4.911850 7.314522 8.017614 3.610603 5.475731 41 H 6.580306 4.508644 2.587507 2.250825 3.716769 42 H 8.852544 4.506165 2.581160 5.977737 6.078085 43 H 7.320498 2.551362 4.504916 5.751490 5.429510 44 H 4.196411 2.288916 6.091363 3.354742 2.078626 45 H 3.532752 3.809092 6.748728 2.735435 2.036503 46 H 4.195054 4.648391 5.508140 2.566137 5.113188 47 H 3.445460 4.404591 6.596184 3.910431 5.940464 48 H 4.595111 3.503805 4.897233 3.318801 5.240264 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344782 6.324192 0.000000 9 N 8.968232 11.003335 7.624355 0.000000 10 C 1.317314 1.359067 5.620609 9.679072 0.000000 11 C 2.204088 1.315250 5.585573 11.138873 2.084753 12 C 2.426144 3.595909 3.325420 9.942564 3.463160 13 C 3.289155 4.355555 2.954965 9.974277 4.253920 14 C 4.588738 5.855034 2.475424 10.038930 5.689414 15 C 5.697829 6.848640 3.184094 10.375501 6.709023 16 C 4.671089 6.386690 1.298710 8.881521 5.931551 17 C 5.980539 8.012516 2.301880 7.754402 7.296091 18 C 5.149480 7.279605 1.380734 6.857942 6.443138 19 C 8.042788 10.145003 6.484578 1.156607 8.844303 20 C 5.487775 7.721750 2.463364 5.385441 6.688063 21 C 6.400076 8.657625 3.727746 4.825810 7.561190 22 C 7.096765 9.339866 4.870742 3.504415 8.138488 23 C 6.994386 9.175256 5.082221 2.591310 7.925642 24 C 6.163435 8.291183 4.244895 3.508567 7.088950 25 C 5.354222 7.522159 2.866250 4.830107 6.426184 26 C 4.035310 4.310329 4.421675 11.323108 4.634822 27 C 4.397685 4.343966 5.201151 11.523693 4.720569 28 C 5.483302 4.918335 6.549588 12.845039 5.573998 29 C 6.178870 5.427196 7.207823 13.912003 6.274965 30 C 5.927143 5.396191 6.671585 13.755412 6.210152 31 C 4.923238 4.860930 5.338268 12.523472 5.441578 32 H 2.097042 2.149640 6.231645 9.335301 1.080478 33 H 3.231910 2.144166 6.090719 12.101416 3.144947 34 H 3.097225 4.825683 1.979818 8.131780 4.188753 35 H 5.088358 6.133287 3.314785 10.929824 6.140261 36 H 6.853172 8.915508 3.342690 7.703661 8.157426 37 H 6.793197 9.019236 4.065614 5.629773 7.990151 38 H 7.934098 10.162798 5.829620 3.481333 8.947515 39 H 6.406957 8.399671 4.884740 3.489233 7.195436 40 H 4.939693 6.988048 2.515520 5.645364 5.981498 41 H 4.172833 4.360050 4.963712 10.738519 4.484750 42 H 7.122617 6.145899 8.282871 14.917278 7.096021 43 H 6.721966 6.096967 7.418539 14.650043 6.992128 44 H 3.258193 3.982597 4.047728 10.873867 4.127584 45 H 2.496574 4.184045 2.706055 9.111444 3.733003 46 H 5.558098 6.819837 3.003931 9.655247 6.540038 47 H 6.597057 7.853249 3.483004 10.561968 7.675526 48 H 6.056592 6.863731 4.187414 11.335413 6.923910 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334495 1.550799 0.000000 14 C 4.770534 2.548943 1.561376 0.000000 15 C 5.833715 3.914754 2.551584 1.533541 0.000000 16 C 5.428567 2.964200 2.519227 1.504763 2.480708 17 C 7.208591 4.782170 4.815571 3.914736 4.671663 18 C 6.614029 4.348084 4.261785 3.671085 4.357320 19 C 10.191527 8.873454 8.896765 8.913702 9.279542 20 C 7.281313 5.302259 5.264786 4.932395 5.493764 21 C 8.277388 6.342778 6.506341 6.140930 6.780657 22 C 9.124462 7.407575 7.565822 7.335731 7.895843 23 C 9.087014 7.585173 7.594548 7.532239 7.944880 24 C 8.185645 6.738304 6.562719 6.588084 6.884492 25 C 7.236346 5.551609 5.312932 5.228976 5.574940 26 C 3.240400 2.506113 1.523124 2.533790 3.003028 27 C 3.588879 3.563014 2.532740 3.624581 3.675316 28 C 4.245983 4.693986 3.802757 4.770294 4.680463 29 C 4.593836 5.048859 4.341791 5.120549 5.127306 30 C 4.321026 4.365818 3.838950 4.415236 4.667886 31 C 3.654615 3.092135 2.552577 3.115200 3.633720 32 H 3.127004 4.448756 5.181260 6.588322 7.550792 33 H 1.080609 2.864673 3.525249 4.844734 5.852327 34 H 4.228349 2.612884 1.929934 2.536999 3.130277 35 H 4.925150 2.758459 2.164595 1.092145 2.157140 36 H 8.140412 5.745111 5.875938 4.952005 5.670002 37 H 8.551665 6.507037 6.800606 6.305908 7.054914 38 H 9.971363 8.272075 8.529092 8.267971 8.875467 39 H 8.405900 7.187915 6.900349 7.063025 7.226870 40 H 6.670976 5.059721 4.591091 4.600668 4.799985 41 H 3.845423 3.805528 2.729191 3.872212 3.824277 42 H 5.420334 6.093611 5.424310 6.172687 6.096017 43 H 4.995665 5.041195 4.682366 5.083116 5.380579 44 H 2.757670 1.090408 2.183194 2.830088 4.241100 45 H 3.311297 1.089473 2.177594 2.737736 4.172814 46 H 5.962907 4.191637 2.756439 2.160423 1.090824 47 H 6.804436 4.716024 3.505984 2.174094 1.092175 48 H 5.817924 4.242218 2.819473 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734140 6.611646 5.701355 0.000000 20 C 3.594662 2.534810 1.472624 4.228845 0.000000 21 C 4.717836 3.031812 2.501270 3.717828 1.398058 22 C 5.971166 4.407065 3.771529 2.452553 2.418330 23 C 6.316178 5.201800 4.266668 1.434706 2.794142 24 C 5.532162 4.934317 3.760148 2.454301 2.417465 25 C 4.150511 3.753984 2.484056 3.720369 1.397432 26 C 3.861534 6.242022 5.752543 10.273631 6.754814 27 C 4.881606 7.248100 6.571910 10.538444 7.387211 28 C 6.132600 8.535315 7.922266 11.879570 8.767528 29 C 6.571722 8.977682 8.550295 12.907354 9.545171 30 C 5.856534 8.192238 7.943520 12.700854 9.071467 31 C 4.511847 6.830024 6.585496 11.448780 7.735058 32 H 6.708726 7.883323 6.941304 8.596874 6.968198 33 H 5.715851 7.639382 7.176462 11.125289 7.994701 34 H 2.505673 4.245237 3.222515 7.079027 3.802273 35 H 2.120442 4.264708 4.329260 9.791341 5.697327 36 H 3.491108 1.079132 2.201897 6.600782 2.930567 37 H 4.823593 2.746429 2.724127 4.583338 2.156613 38 H 6.860745 5.074131 4.646182 2.668896 3.401941 39 H 6.173057 5.871996 4.629504 2.672212 3.400688 40 H 3.766191 4.018016 2.680111 4.594711 2.145605 41 H 4.912540 7.164008 6.314248 9.796392 6.944134 42 H 7.637148 10.045074 9.628274 13.928199 10.617634 43 H 6.489900 8.735800 8.628748 13.577597 9.831273 44 H 3.389198 5.145280 4.979026 9.790030 6.073098 45 H 2.551501 3.920295 3.492205 8.027735 4.408015 46 H 2.761948 4.796866 4.202235 8.596139 5.104582 47 H 2.690905 4.480883 4.406196 9.457236 5.600416 48 H 3.434349 5.704176 5.410978 10.255201 6.538549 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396653 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019426 9.055884 9.010488 7.906686 6.701302 27 C 8.710602 9.615773 9.373399 8.157544 7.076330 28 C 10.091463 10.999023 10.737169 9.503174 8.444357 29 C 10.829597 11.836184 11.702579 10.525974 9.386832 30 C 10.289406 11.394237 11.422274 10.340482 9.114423 31 C 8.930746 10.057801 10.142672 9.109408 7.852632 32 H 7.748467 8.151260 7.826859 7.044438 6.582894 33 H 9.020306 9.952645 9.971072 9.050972 8.020799 34 H 5.125626 6.001308 5.830363 4.707217 3.532696 35 H 6.794503 8.060674 8.386913 7.530285 6.158574 36 H 2.929819 4.248298 5.263260 5.269915 4.273331 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146707 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398807 2.151045 1.083879 2.146604 40 H 3.387749 3.865442 3.390614 2.142933 1.082932 41 H 8.287164 9.077879 8.702662 7.432994 6.453035 42 H 11.907889 12.903884 12.742998 11.547175 10.429431 43 H 10.999887 12.156942 12.270446 11.237316 9.979039 44 H 7.031639 8.173771 8.474227 7.697810 6.476013 45 H 5.349088 6.434994 6.719224 5.995970 4.816129 46 H 6.457695 7.444846 7.324573 6.168829 4.938819 47 H 6.796271 7.952855 8.107287 7.141745 5.829090 48 H 7.839933 8.942176 8.942950 7.832044 6.550466 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611110 5.565265 6.393886 7.183411 7.219627 33 H 3.042752 3.466318 3.851879 3.895584 3.512724 34 H 3.200702 3.615455 4.999272 5.878894 5.635985 35 H 2.748391 4.026711 4.977717 5.028596 4.074112 36 H 7.296497 8.323287 9.605071 10.016842 9.187265 37 H 8.320020 9.150089 10.514270 11.136920 10.472969 38 H 10.033022 10.637640 12.021226 12.827326 12.339101 39 H 8.129629 8.196821 9.492669 10.610093 10.565895 40 H 5.882782 6.142696 7.491834 8.486117 8.306148 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716105 3.950507 4.873472 4.922887 3.996096 45 H 3.453902 4.477317 5.691412 6.104951 5.400435 46 H 3.319548 3.663756 4.763786 5.475637 5.252276 47 H 4.012874 4.735687 5.661602 5.993372 5.440165 48 H 2.672646 3.195697 3.950223 4.277158 3.896935 31 32 33 34 35 31 C 0.000000 32 H 6.483954 0.000000 33 H 3.058030 4.158281 0.000000 34 H 4.434146 4.814098 4.817043 0.000000 35 H 2.805570 7.113621 4.799786 3.531283 0.000000 36 H 7.828614 8.693431 8.580088 5.281670 5.211909 37 H 9.094949 8.248263 9.230093 5.663455 6.806633 38 H 10.988983 8.918075 10.804205 7.026521 8.930659 39 H 9.408748 7.054808 9.294742 4.979334 8.067560 40 H 7.100172 6.208511 7.413943 2.736067 5.613543 41 H 3.363486 5.185996 4.004651 3.177903 4.516093 42 H 3.384171 7.961087 4.658006 6.930641 6.036836 43 H 2.129966 8.021390 4.066519 6.552396 4.538958 44 H 2.769745 5.161916 2.731059 3.613379 2.597069 45 H 4.082213 4.579205 3.808980 2.518555 3.043961 46 H 4.256900 7.273125 6.134717 2.689257 3.057135 47 H 4.448004 8.510530 6.798315 3.945978 2.525972 48 H 3.098761 7.810735 5.669991 3.788968 2.475724 36 37 38 39 40 36 H 0.000000 37 H 2.316698 0.000000 38 H 4.714120 2.460132 0.000000 39 H 6.282428 4.948540 4.291516 0.000000 40 H 4.739770 4.288342 4.949276 2.474888 0.000000 41 H 8.239558 8.838562 10.122314 7.367848 5.472361 42 H 11.080169 12.219797 13.899454 11.591216 9.509627 43 H 9.681042 11.097957 13.068794 11.517193 9.215162 44 H 6.043337 7.053049 8.983059 8.205662 6.031951 45 H 4.831160 5.465762 7.258957 6.560899 4.499897 46 H 5.806008 6.889747 8.470721 6.395653 4.056840 47 H 5.370632 6.979090 8.883890 7.560668 5.167523 48 H 6.700212 8.116081 9.932184 8.098379 5.710644 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441456 5.919368 4.469381 0.000000 45 H 4.560394 7.160310 6.041316 1.774007 0.000000 46 H 3.499753 6.436991 6.087600 4.752848 4.375518 47 H 4.900829 6.914257 6.022184 4.939792 4.826469 48 H 3.547580 5.178794 4.598598 4.434791 4.737022 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338053 0.0735403 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1359813461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0948747650 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= 0.000654 0.000030 -0.000086 Rot= 1.000000 -0.000002 0.000008 -0.000015 Ang= -0.00 deg. B after Tr= 0.004958 -0.004484 0.004346 Rot= 1.000000 0.000149 0.000012 -0.000094 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000270 -0.000000361 -0.000000254 2 9 0.000000127 -0.000000145 -0.000000185 3 9 0.000000354 0.000000349 0.000000203 4 8 0.000000070 0.000000307 0.000000063 5 7 -0.000000165 0.000000051 0.000000288 6 7 -0.000000495 0.000000176 0.000000245 7 7 -0.000000521 0.000000465 0.000000450 8 7 0.000000236 0.000000000 -0.000000025 9 7 -0.000000144 0.000000086 0.000000185 10 6 -0.000000142 0.000000085 0.000000024 11 6 -0.000000032 0.000000062 0.000000023 12 6 -0.000000036 -0.000000050 -0.000000043 13 6 0.000000097 -0.000000012 -0.000000053 14 6 0.000000123 -0.000000025 -0.000000064 15 6 0.000000265 -0.000000060 -0.000000194 16 6 -0.000000357 -0.000000096 -0.000000371 17 6 -0.000000069 -0.000000310 -0.000000360 18 6 -0.000000290 -0.000000288 0.000000134 19 6 0.000000027 -0.000000012 0.000000238 20 6 -0.000000100 -0.000000060 -0.000000034 21 6 -0.000000200 -0.000000014 -0.000000177 22 6 -0.000000386 -0.000000070 0.000000010 23 6 -0.000000113 -0.000000006 0.000000054 24 6 0.000000025 0.000000095 -0.000000102 25 6 -0.000000067 -0.000000124 -0.000000034 26 6 0.000000023 0.000000043 0.000000128 27 6 0.000000293 0.000000135 0.000000024 28 6 0.000000385 0.000000164 0.000000049 29 6 0.000000155 0.000000189 0.000000050 30 6 0.000000153 0.000000034 -0.000000044 31 6 -0.000000054 0.000000014 -0.000000043 32 1 -0.000000273 0.000000292 0.000000407 33 1 -0.000000109 0.000000098 0.000000248 34 1 0.000000016 0.000000036 0.000000046 35 1 0.000000116 -0.000000250 -0.000000162 36 1 -0.000000118 -0.000000344 -0.000000310 37 1 -0.000000254 -0.000000280 -0.000000155 38 1 -0.000000305 -0.000000192 0.000000008 39 1 0.000000128 0.000000150 0.000000127 40 1 0.000000114 0.000000099 -0.000000008 41 1 0.000000256 0.000000224 0.000000140 42 1 0.000000301 0.000000184 0.000000071 43 1 0.000000156 -0.000000052 -0.000000059 44 1 -0.000000214 -0.000000209 0.000000077 45 1 -0.000000167 -0.000000081 0.000000016 46 1 0.000000308 -0.000000030 -0.000000119 47 1 0.000000297 -0.000000207 -0.000000277 48 1 0.000000317 -0.000000058 -0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000521 RMS 0.000000198 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 0.000000069 Search for a local minimum. Step number 54 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS 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 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 -1 0 0 1 1 0 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00115 0.00187 0.00323 0.00525 0.00764 Eigenvalues --- 0.00829 0.00930 0.01169 0.01416 0.01646 Eigenvalues --- 0.01794 0.01865 0.01993 0.02027 0.02093 Eigenvalues --- 0.02136 0.02164 0.02185 0.02205 0.02223 Eigenvalues --- 0.02231 0.02248 0.02249 0.02264 0.02269 Eigenvalues --- 0.02287 0.02293 0.02337 0.02388 0.02513 Eigenvalues --- 0.02569 0.03073 0.03571 0.04404 0.04701 Eigenvalues --- 0.05065 0.05270 0.05444 0.05518 0.05595 Eigenvalues --- 0.05632 0.05847 0.06389 0.06944 0.07022 Eigenvalues --- 0.07789 0.08285 0.08567 0.09662 0.12541 Eigenvalues --- 0.13909 0.14740 0.15079 0.15508 0.15819 Eigenvalues --- 0.15925 0.15976 0.15988 0.16006 0.16012 Eigenvalues --- 0.16023 0.16052 0.16165 0.17265 0.17851 Eigenvalues --- 0.18698 0.19419 0.20122 0.21424 0.21593 Eigenvalues --- 0.22096 0.22432 0.22901 0.23165 0.23325 Eigenvalues --- 0.23441 0.23619 0.24057 0.24569 0.24741 Eigenvalues --- 0.24996 0.25218 0.25330 0.25446 0.26703 Eigenvalues --- 0.27087 0.27750 0.29333 0.30039 0.31082 Eigenvalues --- 0.32914 0.33160 0.33498 0.34361 0.34517 Eigenvalues --- 0.34761 0.34945 0.35299 0.35332 0.35493 Eigenvalues --- 0.35538 0.35566 0.35604 0.35645 0.35871 Eigenvalues --- 0.35934 0.36075 0.36298 0.36983 0.37476 Eigenvalues --- 0.38268 0.40150 0.41310 0.42144 0.43122 Eigenvalues --- 0.43876 0.44249 0.45644 0.45882 0.46219 Eigenvalues --- 0.46351 0.46934 0.47006 0.47890 0.47991 Eigenvalues --- 0.48486 0.48738 0.49307 0.50116 0.51249 Eigenvalues --- 0.53110 0.53831 0.54477 0.56682 0.57208 Eigenvalues --- 0.63670 0.66472 1.30755 RFO step: Lambda= 0.00000000D+00 EMin= 1.14597444D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 -0.00000 0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 -0.00000 0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 -0.00000 0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 -0.00000 0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 -0.00000 0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 0.00000 0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 -0.00000 0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 -0.00000 0.00000 0.00000 0.00000 2.72666 R10 2.48936 0.00000 0.00000 0.00000 0.00000 2.48936 R11 2.56827 -0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 -0.00000 0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R18 2.93059 -0.00000 0.00000 -0.00000 -0.00000 2.93058 R19 2.06057 -0.00000 0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 0.00000 0.00000 -0.00000 -0.00000 2.05881 R21 2.95057 0.00000 0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 0.00000 0.00000 -0.00000 -0.00000 2.87829 R23 2.89797 0.00000 0.00000 0.00000 0.00000 2.89797 R24 2.84359 0.00000 0.00000 -0.00000 -0.00000 2.84359 R25 2.06386 -0.00000 0.00000 -0.00000 -0.00000 2.06385 R26 2.06136 -0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 -0.00000 0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 -0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78286 0.00000 0.00000 -0.00000 -0.00000 2.78286 R32 2.71120 0.00000 0.00000 0.00000 0.00000 2.71120 R33 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R35 2.61441 0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63929 0.00000 0.00000 0.00000 0.00000 2.63929 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61617 R41 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 0.00000 0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63054 0.00000 0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R46 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R47 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 0.00000 0.00000 0.00000 2.62515 R49 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 0.00000 0.00000 0.00000 0.00000 1.55983 A2 1.87129 -0.00000 0.00000 -0.00000 -0.00000 1.87129 A3 1.91139 0.00000 0.00000 0.00000 0.00000 1.91139 A4 2.10248 -0.00000 0.00000 -0.00000 -0.00000 2.10248 A5 2.26616 0.00000 0.00000 0.00000 0.00000 2.26616 A6 1.78736 -0.00000 0.00000 -0.00000 -0.00000 1.78736 A7 1.78766 -0.00000 0.00000 0.00000 0.00000 1.78767 A8 1.96260 -0.00000 0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 -0.00000 0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 0.00000 0.00000 0.00000 0.00000 2.14956 A12 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 0.00000 0.00000 0.00000 0.00000 2.14303 A14 2.21180 -0.00000 0.00000 0.00000 0.00000 2.21180 A15 1.95291 -0.00000 0.00000 0.00000 0.00000 1.95291 A16 1.91093 0.00000 0.00000 -0.00000 -0.00000 1.91093 A17 1.85398 0.00000 0.00000 0.00000 0.00000 1.85398 A18 1.92479 0.00000 0.00000 0.00000 0.00000 1.92479 A19 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.90135 -0.00000 0.00000 0.00000 0.00000 1.90135 A21 1.91807 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.600255D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003737 7.876322 6.631010 2 9 0 -2.037051 10.798946 2.859992 3 9 0 2.342086 9.517163 -0.057491 4 8 0 1.068447 8.394049 4.422446 5 7 0 1.132480 11.116165 5.112591 6 7 0 2.111611 10.809826 5.992513 7 7 0 2.806309 12.410077 4.556767 8 7 0 -0.505563 7.375453 6.475028 9 7 0 3.789943 4.382604 12.017798 10 6 0 3.088034 11.611785 5.619982 11 6 0 1.571623 12.064912 4.263011 12 6 0 -0.112552 10.386951 5.120480 13 6 0 -0.073889 9.166382 4.164608 14 6 0 -1.363289 8.304967 4.347110 15 6 0 -1.347176 7.085086 3.417926 16 6 0 -1.492514 7.846381 5.774454 17 6 0 -2.215675 7.206280 8.006547 18 6 0 -0.890178 7.013009 7.750619 19 6 0 3.003289 4.831806 11.298678 20 6 0 0.112425 6.461163 8.677373 21 6 0 -0.129318 6.399375 10.052985 22 6 0 0.812318 5.864621 10.914024 23 6 0 2.024282 5.386468 10.408577 24 6 0 2.280213 5.453518 9.037210 25 6 0 1.330375 5.986936 8.182881 26 6 0 0.038765 9.658137 2.727461 27 6 0 1.155010 9.346416 1.957310 28 6 0 1.257134 9.832207 0.665177 29 6 0 0.283173 10.631450 0.093094 30 6 0 -0.835670 10.950799 0.852043 31 6 0 -0.934600 10.461772 2.140556 32 1 0 4.037263 11.627691 6.135875 33 1 0 0.962293 12.462248 3.463914 34 1 0 0.964571 8.014212 5.312975 35 1 0 -2.224903 8.931413 4.106348 36 1 0 -2.763554 6.975163 8.907069 37 1 0 -1.054918 6.790280 10.460619 38 1 0 0.620377 5.822090 11.979913 39 1 0 3.222344 5.085590 8.647578 40 1 0 1.524200 6.036128 7.118572 41 1 0 1.941996 8.734721 2.376211 42 1 0 0.407207 10.991405 -0.920761 43 1 0 -1.632940 11.572183 0.462443 44 1 0 -0.928077 11.056575 4.845685 45 1 0 -0.261674 10.050304 6.145849 46 1 0 -0.449550 6.493841 3.603920 47 1 0 -2.225776 6.459112 3.588410 48 1 0 -1.344528 7.399026 2.372582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867934 0.000000 3 F 8.718155 5.415858 0.000000 4 O 4.661382 4.227163 4.790968 0.000000 5 N 5.469047 3.901379 5.545241 2.808970 0.000000 6 N 5.931266 5.198481 6.190852 3.064194 1.351593 7 N 7.655981 5.378933 5.465879 4.377977 2.187430 8 N 2.552660 5.209054 7.441090 2.779953 4.304921 9 N 9.347601 12.609072 13.201234 9.010417 10.004241 10 C 7.217031 5.877478 6.097342 3.983296 2.080210 11 C 6.639700 4.073531 5.074582 3.708617 1.347127 12 C 4.116298 2.997205 5.795961 2.419436 1.442886 13 C 4.041213 2.867280 4.877100 1.402822 2.481059 14 C 2.844469 2.980840 5.882153 2.434533 3.836360 15 C 3.700561 3.818373 5.621759 2.925351 5.026945 16 C 1.737348 4.184286 7.176855 2.947268 4.245015 17 C 1.721076 6.279027 9.546836 5.004202 5.905280 18 C 2.542827 6.290220 8.813903 4.101246 5.280741 19 C 8.193935 11.498835 12.302533 7.982215 9.014475 20 C 3.987574 7.568258 9.518843 4.770161 5.951238 21 C 4.706757 8.644929 10.865089 6.092318 6.946059 22 C 6.078933 9.865794 11.664279 6.971671 7.831848 23 C 6.763901 10.137577 11.256208 6.767047 7.853165 24 C 6.291257 9.239610 9.961457 5.604566 6.984662 25 C 4.976205 7.926421 9.021629 4.472547 5.981207 26 C 5.260168 2.372344 3.616784 2.351837 3.001817 27 C 6.426494 3.621316 2.344723 2.644124 3.617778 28 C 7.587600 4.074733 1.341128 4.027527 4.630722 29 C 7.819134 3.614861 2.345941 4.936183 5.113866 30 C 6.895605 2.344832 3.602874 4.786481 4.696086 31 C 5.579431 1.358923 4.057138 3.673513 3.678864 32 H 7.993347 6.950936 6.759123 4.712340 3.121943 33 H 6.840366 3.482436 4.793501 4.180944 2.135190 34 H 4.183742 4.773007 5.744416 0.973709 3.112950 35 H 2.844946 2.253080 6.207902 3.351840 4.130095 36 H 2.459720 7.191402 10.625096 6.067068 6.835572 37 H 4.432076 8.648903 11.384471 6.598507 7.217992 38 H 6.779738 10.723991 12.708932 7.995690 8.686173 39 H 7.114691 9.685031 9.807748 5.782466 7.295992 40 H 4.911848 7.314537 8.017632 3.610623 5.475781 41 H 6.580307 4.508645 2.587507 2.250827 3.716768 42 H 8.852543 4.506166 2.581159 5.977738 6.078069 43 H 7.320497 2.551361 4.504916 5.751491 5.429491 44 H 4.196398 2.288923 6.091378 3.354741 2.078626 45 H 3.532773 3.809105 6.748721 2.735420 2.036504 46 H 4.195045 4.648389 5.508142 2.566143 5.113197 47 H 3.445449 4.404585 6.596183 3.910436 5.940468 48 H 4.595105 3.503800 4.897232 3.318804 5.240262 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344806 6.324212 0.000000 9 N 8.968279 11.003401 7.624357 0.000000 10 C 1.317315 1.359068 5.620636 9.679141 0.000000 11 C 2.204088 1.315250 5.585584 11.138919 2.084753 12 C 2.426143 3.595909 3.325414 9.942568 3.463160 13 C 3.289158 4.355558 2.954963 9.974283 4.253924 14 C 4.588747 5.855034 2.475424 10.038933 5.689422 15 C 5.697841 6.848644 3.184100 10.375509 6.709034 16 C 4.671111 6.386702 1.298710 8.881522 5.931572 17 C 5.980576 8.012541 2.301881 7.754400 7.296129 18 C 5.149514 7.279633 1.380734 6.857942 6.443177 19 C 8.042835 10.145065 6.484580 1.156607 8.844370 20 C 5.487813 7.721786 2.463364 5.385442 6.688108 21 C 6.400099 8.657647 3.727742 4.825813 7.561222 22 C 7.096794 9.339899 4.870741 3.504418 8.138529 23 C 6.994430 9.175310 5.082222 2.591311 7.925703 24 C 6.163493 8.291252 4.244899 3.508567 7.089025 25 C 5.354280 7.522222 2.866254 4.830108 6.426254 26 C 4.035300 4.310317 4.421673 11.323115 4.634810 27 C 4.397672 4.343960 5.201151 11.523702 4.720555 28 C 5.483283 4.918317 6.549588 12.845050 5.573975 29 C 6.178847 5.427164 7.207822 13.912012 6.274934 30 C 5.927122 5.396155 6.671583 13.755419 6.210120 31 C 4.923222 4.860902 5.338266 12.523478 5.441555 32 H 2.097043 2.149641 6.231678 9.335387 1.080479 33 H 3.231910 2.144165 6.090722 12.101453 3.144947 34 H 3.097246 4.825710 1.979816 8.131787 4.188780 35 H 5.088360 6.133276 3.314783 10.929825 6.140259 36 H 6.853212 8.915536 3.342691 7.703656 8.157468 37 H 6.793205 9.019239 4.065607 5.629777 7.990165 38 H 7.934120 10.162823 5.829618 3.481336 8.947549 39 H 6.407025 8.399757 4.884745 3.489232 7.195526 40 H 4.939763 6.988124 2.515527 5.645365 5.981580 41 H 4.172826 4.360058 4.963714 10.738531 4.484747 42 H 7.122593 6.145864 8.282870 14.917287 7.095987 43 H 6.721944 6.096924 7.418537 14.650048 6.992093 44 H 3.258190 3.982597 4.047708 10.873859 4.127583 45 H 2.496572 4.184045 2.706043 9.111433 3.733002 46 H 5.558116 6.819852 3.003937 9.655256 6.540057 47 H 6.597072 7.853253 3.483013 10.561977 7.675539 48 H 6.056596 6.863727 4.187419 11.335421 6.923911 11 12 13 14 15 11 C 0.000000 12 C 2.527301 0.000000 13 C 3.334497 1.550798 0.000000 14 C 4.770531 2.548941 1.561376 0.000000 15 C 5.833714 3.914753 2.551585 1.533542 0.000000 16 C 5.428573 2.964199 2.519227 1.504763 2.480708 17 C 7.208606 4.782173 4.815573 3.914736 4.671661 18 C 6.614045 4.348082 4.261786 3.671085 4.357323 19 C 10.191569 8.873457 8.896770 8.913706 9.279551 20 C 7.281336 5.302256 5.264786 4.932395 5.493768 21 C 8.277397 6.342763 6.506334 6.140926 6.780662 22 C 9.124479 7.407564 7.565818 7.335729 7.895849 23 C 9.087050 7.585174 7.594552 7.532241 7.944887 24 C 8.185696 6.738314 6.562729 6.588089 6.884498 25 C 7.236392 5.551619 5.312942 5.228981 5.574945 26 C 3.240391 2.506113 1.523123 2.533788 3.003026 27 C 3.588878 3.563014 2.532739 3.624581 3.675316 28 C 4.245974 4.693986 3.802757 4.770294 4.680462 29 C 4.593814 5.048860 4.341790 5.120548 5.127304 30 C 4.320996 4.365819 3.838950 4.415234 4.667882 31 C 3.654590 3.092136 2.552576 3.115198 3.633717 32 H 3.127005 4.448756 5.181265 6.588333 7.550806 33 H 1.080609 2.864675 3.525249 4.844724 5.852319 34 H 4.228369 2.612880 1.929933 2.536999 3.130280 35 H 4.925136 2.758456 2.164594 1.092145 2.157140 36 H 8.140428 5.745117 5.875940 4.952005 5.670000 37 H 8.551655 6.507011 6.800591 6.305900 7.054917 38 H 9.971373 8.272060 8.529085 8.267968 8.875474 39 H 8.405964 7.187933 6.900365 7.063034 7.226877 40 H 6.671035 5.059742 4.591109 4.600677 4.799989 41 H 3.845434 3.805528 2.729191 3.872213 3.824280 42 H 5.420312 6.093612 5.424310 6.172687 6.096014 43 H 4.995630 5.041196 4.682365 5.083113 5.380574 44 H 2.757671 1.090408 2.183194 2.830076 4.241092 45 H 3.311299 1.089473 2.177590 2.737740 4.172816 46 H 5.962916 4.191638 2.756441 2.160423 1.090824 47 H 6.804434 4.716023 3.505985 2.174096 1.092176 48 H 5.817917 4.242217 2.819473 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611644 5.701355 0.000000 20 C 3.594662 2.534810 1.472623 4.228846 0.000000 21 C 4.717833 3.031812 2.501268 3.717830 1.398058 22 C 5.971164 4.407064 3.771527 2.452554 2.418330 23 C 6.316179 5.201798 4.266667 1.434707 2.794142 24 C 5.532164 4.934314 3.760147 2.454302 2.417465 25 C 4.150513 3.753980 2.484056 3.720370 1.397432 26 C 3.861533 6.242023 5.752543 10.273638 6.754814 27 C 4.881606 7.248101 6.571910 10.538453 7.387213 28 C 6.132600 8.535316 7.922267 11.879580 8.767530 29 C 6.571722 8.977682 8.550296 12.907363 9.545171 30 C 5.856533 8.192238 7.943520 12.700860 9.071466 31 C 4.511846 6.830024 6.585495 11.448785 7.735057 32 H 6.708753 7.883370 6.941351 8.596957 6.968254 33 H 5.715847 7.639385 7.176468 11.125324 7.994714 34 H 2.505673 4.245238 3.222516 7.079034 3.802274 35 H 2.120440 4.264707 4.329258 9.791342 5.697325 36 H 3.491109 1.079132 2.201897 6.600777 2.930565 37 H 4.823586 2.746431 2.724124 4.583340 2.156613 38 H 6.860743 5.074132 4.646181 2.668897 3.401941 39 H 6.173062 5.871993 4.629505 2.672213 3.400689 40 H 3.766196 4.018012 2.680111 4.594712 2.145605 41 H 4.912541 7.164011 6.314251 9.796403 6.944137 42 H 7.637147 10.045074 9.628274 13.928208 10.617634 43 H 6.489898 8.735799 8.628746 13.577602 9.831271 44 H 3.389182 5.145263 4.979007 9.790021 6.073080 45 H 2.551505 3.920305 3.492201 8.027724 4.408004 46 H 2.761948 4.796863 4.202237 8.596148 5.104587 47 H 2.690906 4.480881 4.406201 9.457245 5.600423 48 H 3.434350 5.704174 5.410981 10.255209 6.538554 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780699 2.417882 1.396654 0.000000 25 C 2.407924 2.782533 2.407444 1.384415 0.000000 26 C 8.019418 9.055880 9.010492 7.906697 6.701312 27 C 8.710597 9.615772 9.373406 8.157557 7.076341 28 C 10.091458 10.999022 10.737176 9.503187 8.444368 29 C 10.829590 11.836181 11.702585 10.525986 9.386842 30 C 10.289398 11.394232 11.422278 10.340493 9.114432 31 C 8.930737 10.057796 10.142675 9.109417 7.852641 32 H 7.748511 8.151316 7.826936 7.044529 6.582977 33 H 9.020304 9.952654 9.971099 9.051014 8.020836 34 H 5.125620 6.001306 5.830367 4.707229 3.532708 35 H 6.794496 8.060669 8.386912 7.530288 6.158577 36 H 2.929821 4.248297 5.263254 5.269908 4.273324 37 H 1.084300 2.132836 3.384504 3.864729 3.394566 38 H 2.146708 1.083868 2.151700 3.398588 3.866358 39 H 3.864562 3.398808 2.151046 1.083880 2.146605 40 H 3.387750 3.865443 3.390615 2.142933 1.082932 41 H 8.287161 9.077880 8.702671 7.433008 6.453048 42 H 11.907883 12.903882 12.743003 11.547187 10.429441 43 H 10.999877 12.156936 12.270449 11.237324 9.979047 44 H 7.031607 8.173745 8.474214 7.697809 6.476012 45 H 5.349066 6.434974 6.719212 5.995966 4.816128 46 H 6.457702 7.444855 7.324580 6.168835 4.938823 47 H 6.796281 7.952865 8.107295 7.141750 5.829094 48 H 7.839937 8.942182 8.942957 7.832051 6.550472 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401612 1.384208 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611098 5.565250 6.393859 7.183376 7.219594 33 H 3.042746 3.466324 3.851880 3.895568 3.512694 34 H 3.200701 3.615456 4.999273 5.878894 5.635984 35 H 2.748390 4.026711 4.977717 5.028596 4.074111 36 H 7.296498 8.323289 9.605072 10.016843 9.187266 37 H 8.320005 9.150076 10.514257 11.136905 10.472952 38 H 10.033016 10.637635 12.021221 12.827320 12.339093 39 H 8.129646 8.196841 9.492689 10.610113 10.565913 40 H 5.882799 6.142714 7.491852 8.486135 8.306164 41 H 2.144379 1.081201 2.145028 3.400279 3.866460 42 H 3.901650 3.398307 2.140400 1.082983 2.165462 43 H 3.404184 3.867987 3.379518 2.166307 1.083303 44 H 2.716115 3.950519 4.873487 4.922903 3.996111 45 H 3.453901 4.477311 5.691407 6.104952 5.400439 46 H 3.319548 3.663757 4.763786 5.475636 5.252274 47 H 4.012872 4.735686 5.661601 5.993368 5.440160 48 H 2.672643 3.195696 3.950221 4.277154 3.896930 31 32 33 34 35 31 C 0.000000 32 H 6.483931 0.000000 33 H 3.058003 4.158281 0.000000 34 H 4.434145 4.814128 4.817059 0.000000 35 H 2.805569 7.113622 4.799764 3.531282 0.000000 36 H 7.828615 8.693482 8.580092 5.281671 5.211908 37 H 9.094932 8.248288 9.230073 5.663443 6.806621 38 H 10.988974 8.918121 10.804205 7.026517 8.930652 39 H 9.408764 7.054915 9.294799 4.979352 8.067566 40 H 7.100188 6.208603 7.413992 2.736089 5.613550 41 H 3.363486 5.185990 4.004669 3.177905 4.516094 42 H 3.384171 7.961048 4.657991 6.930642 6.036836 43 H 2.129966 8.021353 4.066482 6.552395 4.538956 44 H 2.769757 5.161915 2.731063 3.613371 2.597054 45 H 4.082218 4.579204 3.808982 2.518537 3.043969 46 H 4.256898 7.273149 6.134719 2.689263 3.057134 47 H 4.448000 8.510549 6.798303 3.945982 2.525972 48 H 3.098757 7.810740 5.669978 3.788971 2.475725 36 37 38 39 40 36 H 0.000000 37 H 2.316708 0.000000 38 H 4.714121 2.460134 0.000000 39 H 6.282420 4.948541 4.291517 0.000000 40 H 4.739762 4.288342 4.949277 2.474889 0.000000 41 H 8.239560 8.838552 10.122312 7.367869 5.472381 42 H 11.080170 12.219782 13.899448 11.591236 9.509643 43 H 9.681042 11.097938 13.068784 11.517209 9.215177 44 H 6.043322 7.053003 8.983027 8.205672 6.031962 45 H 4.831173 5.465733 7.258934 6.560901 4.499905 46 H 5.806004 6.889752 8.470730 6.395660 4.056843 47 H 5.370628 6.979101 8.883902 7.560672 5.167522 48 H 6.700210 8.116082 9.932190 8.098387 5.710649 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532342 0.000000 44 H 4.441466 5.919385 4.469395 0.000000 45 H 4.560383 7.160311 6.041323 1.774007 0.000000 46 H 3.499757 6.436990 6.087597 4.752842 4.375515 47 H 4.900831 6.914253 6.022177 4.939780 4.826474 48 H 3.547581 5.178790 4.598592 4.434787 4.737024 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338053 0.0735401 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1352254617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0941188731 Hartrees. 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-44707.chk" B after Tr= 0.000020 0.000001 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000387 -0.000000123 0.000000078 2 9 0.000000027 -0.000000048 -0.000000007 3 9 0.000000348 0.000000316 0.000000242 4 8 0.000000051 0.000000056 -0.000000184 5 7 -0.000001027 -0.000000115 0.000000247 6 7 0.000000430 0.000000313 -0.000000002 7 7 0.000000111 0.000000359 0.000000528 8 7 -0.000000243 -0.000000199 -0.000000090 9 7 -0.000000242 0.000000208 0.000000193 10 6 -0.000000655 0.000000198 0.000000379 11 6 0.000000023 -0.000000529 0.000000564 12 6 0.000000001 0.000000301 -0.000000009 13 6 0.000000185 0.000000046 -0.000000027 14 6 0.000000210 -0.000000619 -0.000000334 15 6 0.000000393 0.000000103 -0.000000080 16 6 0.000000553 -0.000000416 -0.000000133 17 6 -0.000000018 -0.000000430 -0.000000116 18 6 -0.000000147 0.000000181 -0.000000724 19 6 -0.000000491 0.000000242 -0.000000438 20 6 -0.000000111 -0.000000311 0.000000112 21 6 0.000000100 -0.000000337 0.000000328 22 6 0.000000063 -0.000000245 -0.000000271 23 6 -0.000000088 -0.000000020 0.000000224 24 6 -0.000000107 0.000000117 0.000000567 25 6 0.000000290 0.000000049 0.000000229 26 6 0.000000259 0.000000191 0.000000091 27 6 0.000000363 0.000000195 -0.000000139 28 6 0.000000150 0.000000254 0.000000210 29 6 0.000000243 0.000000087 0.000000174 30 6 0.000000271 -0.000000131 -0.000000113 31 6 0.000000019 -0.000000139 -0.000000316 32 1 -0.000000375 0.000000312 0.000000259 33 1 -0.000000375 0.000000281 -0.000000089 34 1 0.000000132 -0.000000086 0.000000128 35 1 -0.000000150 -0.000000049 -0.000000346 36 1 -0.000000181 -0.000000343 -0.000000433 37 1 -0.000000266 -0.000000372 -0.000000171 38 1 -0.000000334 -0.000000175 -0.000000258 39 1 -0.000000067 0.000000241 0.000000111 40 1 0.000000078 0.000000097 -0.000000103 41 1 0.000000170 0.000000230 0.000000185 42 1 0.000000260 0.000000258 0.000000081 43 1 0.000000090 0.000000070 -0.000000118 44 1 -0.000000371 0.000000007 -0.000000097 45 1 -0.000000149 0.000000161 0.000000076 46 1 0.000000320 -0.000000013 -0.000000168 47 1 0.000000313 -0.000000127 -0.000000194 48 1 0.000000329 -0.000000048 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001027 RMS 0.000000272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000710 RMS 0.000000145 Search for a local minimum. Step number 55 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 DE= -5.46D-12 DEPred=-8.60D-12 R= 6.35D-01 Trust test= 6.35D-01 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00000 0.00139 0.00231 0.00363 0.00386 Eigenvalues --- 0.00801 0.00987 0.01102 0.01450 0.01616 Eigenvalues --- 0.01749 0.01848 0.01973 0.02015 0.02057 Eigenvalues --- 0.02131 0.02138 0.02182 0.02210 0.02215 Eigenvalues --- 0.02222 0.02232 0.02247 0.02262 0.02274 Eigenvalues --- 0.02289 0.02299 0.02333 0.02395 0.02422 Eigenvalues --- 0.02564 0.02956 0.03324 0.04072 0.04769 Eigenvalues --- 0.04900 0.05239 0.05417 0.05453 0.05570 Eigenvalues --- 0.05622 0.05813 0.06168 0.06254 0.06859 Eigenvalues --- 0.07292 0.07766 0.08278 0.09649 0.12151 Eigenvalues --- 0.13885 0.14619 0.15193 0.15228 0.15792 Eigenvalues --- 0.15927 0.15968 0.15983 0.16006 0.16008 Eigenvalues --- 0.16023 0.16033 0.16116 0.17089 0.17253 Eigenvalues --- 0.17964 0.18994 0.19785 0.20939 0.21786 Eigenvalues --- 0.22112 0.22400 0.22568 0.23002 0.23359 Eigenvalues --- 0.23568 0.23817 0.23884 0.24476 0.24689 Eigenvalues --- 0.25004 0.25281 0.25412 0.25551 0.26261 Eigenvalues --- 0.27358 0.27554 0.29013 0.29832 0.31131 Eigenvalues --- 0.31996 0.33265 0.33577 0.34414 0.34515 Eigenvalues --- 0.34770 0.34938 0.35273 0.35408 0.35489 Eigenvalues --- 0.35512 0.35547 0.35594 0.35652 0.35876 Eigenvalues --- 0.35912 0.36083 0.36260 0.36792 0.37072 Eigenvalues --- 0.38276 0.39000 0.40241 0.42395 0.42795 Eigenvalues --- 0.43909 0.44284 0.45447 0.45699 0.45767 Eigenvalues --- 0.46302 0.46518 0.46891 0.47319 0.47800 Eigenvalues --- 0.48030 0.48900 0.49219 0.50222 0.50583 Eigenvalues --- 0.52903 0.53490 0.54271 0.56300 0.57065 Eigenvalues --- 0.63891 0.66266 1.30872 Eigenvalue 1 is 1.08D-06 Eigenvector: D13 D16 D73 D15 D14 1 0.33611 0.26407 -0.25852 0.25453 0.24267 D75 D74 D76 D12 D9 1 -0.23587 -0.20643 -0.18378 0.17920 -0.16788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 RFO step: Lambda=-2.63684562D-11. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00023027 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 0.00001 0.00001 3.28312 R2 3.25236 -0.00000 0.00000 -0.00001 -0.00001 3.25235 R3 2.56799 0.00000 0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 -0.00000 0.00000 0.00000 0.00000 2.53436 R5 2.65095 0.00000 0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84005 R7 2.55414 0.00000 0.00000 0.00000 0.00000 2.55414 R8 2.54570 -0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 -0.00000 0.00000 -0.00002 -0.00002 2.72664 R10 2.48936 -0.00000 0.00000 -0.00001 -0.00001 2.48936 R11 2.56827 -0.00000 0.00000 -0.00001 -0.00001 2.56825 R12 2.48546 0.00000 0.00000 0.00000 0.00000 2.48546 R13 2.45421 -0.00000 0.00000 0.00001 0.00001 2.45422 R14 2.60921 -0.00000 0.00000 0.00001 0.00001 2.60922 R15 2.18567 -0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R17 2.04205 0.00000 0.00000 0.00001 0.00001 2.04207 R18 2.93058 0.00000 0.00000 0.00003 0.00003 2.93061 R19 2.06057 0.00000 0.00000 0.00001 0.00001 2.06058 R20 2.05881 -0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95057 0.00000 0.00000 0.00002 0.00002 2.95059 R22 2.87829 0.00000 0.00000 0.00001 0.00001 2.87830 R23 2.89797 -0.00000 0.00000 -0.00001 -0.00001 2.89796 R24 2.84359 0.00000 0.00000 0.00001 0.00001 2.84360 R25 2.06385 0.00000 0.00000 0.00001 0.00001 2.06386 R26 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 0.00000 0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 -0.00000 0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 -0.00000 0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 0.00000 0.00000 0.00002 0.00002 2.78288 R32 2.71120 -0.00000 0.00000 -0.00001 -0.00001 2.71119 R33 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 -0.00000 0.00000 0.00001 0.00001 2.64077 R35 2.61441 -0.00000 0.00000 -0.00001 -0.00001 2.61440 R36 2.04903 -0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 -0.00000 0.00000 -0.00001 -0.00001 2.64085 R38 2.04821 -0.00000 0.00000 -0.00001 -0.00001 2.04821 R39 2.63929 -0.00000 0.00000 -0.00001 -0.00001 2.63929 R40 2.61617 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R42 2.04644 0.00000 0.00000 0.00001 0.00001 2.04645 R43 2.62958 0.00000 0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 0.00000 0.00000 0.00001 0.00001 2.63055 R45 2.61577 -0.00000 0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 -0.00000 0.00000 0.00000 0.00000 2.61484 R48 2.62515 -0.00000 0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 0.00000 0.00000 -0.00000 -0.00000 2.61110 R51 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 -0.00000 0.00000 0.00001 0.00001 1.55984 A2 1.87129 0.00000 0.00000 0.00003 0.00003 1.87132 A3 1.91139 -0.00000 0.00000 -0.00002 -0.00002 1.91138 A4 2.10248 0.00000 0.00000 0.00003 0.00003 2.10251 A5 2.26616 0.00000 0.00000 -0.00003 -0.00003 2.26613 A6 1.78736 0.00000 0.00000 0.00000 0.00000 1.78736 A7 1.78767 -0.00000 0.00000 -0.00001 -0.00001 1.78766 A8 1.96260 0.00000 0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 0.00000 0.00000 0.00001 0.00001 2.00996 A10 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A11 2.14956 -0.00000 0.00000 -0.00001 -0.00001 2.14955 A12 1.92835 0.00000 0.00000 0.00001 0.00001 1.92836 A13 2.14303 -0.00000 0.00000 -0.00001 -0.00001 2.14302 A14 2.21180 -0.00000 0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 -0.00000 0.00000 -0.00002 -0.00002 1.95290 A16 1.91093 0.00000 0.00000 0.00001 0.00001 1.91094 A17 1.85398 -0.00000 0.00000 -0.00001 -0.00001 1.85397 A18 1.92479 0.00000 0.00000 -0.00001 -0.00001 1.92479 A19 1.91805 0.00000 0.00000 0.00003 0.00003 1.91808 A20 1.90135 -0.00000 0.00000 -0.00001 -0.00001 1.90135 A21 1.91807 0.00000 0.00000 0.00002 0.00002 1.91808 A22 1.92542 -0.00000 0.00000 -0.00001 -0.00001 1.92541 A23 1.86601 -0.00000 0.00000 -0.00002 -0.00002 1.86599 A24 1.91940 0.00000 0.00000 -0.00000 -0.00000 1.91940 A25 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A26 1.92782 0.00000 0.00000 0.00002 0.00002 1.92784 A27 1.93838 -0.00000 0.00000 -0.00001 -0.00001 1.93837 A28 1.92829 0.00000 0.00000 0.00001 0.00001 1.92830 A29 1.88523 0.00000 0.00000 -0.00000 -0.00000 1.88523 A30 1.91050 -0.00000 0.00000 0.00001 0.00001 1.91051 A31 1.90815 0.00000 0.00000 -0.00001 -0.00001 1.90814 A32 1.89248 0.00000 0.00000 0.00000 0.00000 1.89248 A33 1.91398 0.00000 0.00000 0.00001 0.00001 1.91399 A34 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A35 1.93000 -0.00000 0.00000 -0.00002 -0.00002 1.92998 A36 1.90149 0.00000 0.00000 0.00001 0.00001 1.90150 A37 1.89358 0.00000 0.00000 0.00001 0.00001 1.89358 A38 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A39 1.98376 -0.00000 0.00000 -0.00001 -0.00001 1.98375 A40 2.13780 0.00000 0.00000 -0.00001 -0.00001 2.13779 A41 2.16148 0.00000 0.00000 0.00002 0.00002 2.16150 A42 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92861 A43 2.11514 -0.00000 0.00000 0.00000 0.00000 2.11514 A44 2.23918 0.00000 0.00000 -0.00000 -0.00000 2.23918 A45 1.98988 0.00000 0.00000 0.00000 0.00000 1.98988 A46 2.08302 0.00000 0.00000 0.00001 0.00001 2.08303 A47 2.21023 -0.00000 0.00000 -0.00001 -0.00001 2.21022 A48 2.11537 0.00000 0.00000 0.00001 0.00001 2.11538 A49 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A50 2.07588 -0.00000 0.00000 -0.00000 -0.00000 2.07588 A51 2.10804 -0.00000 0.00000 0.00000 0.00000 2.10804 A52 2.09622 0.00000 0.00000 -0.00001 -0.00001 2.09621 A53 2.07874 -0.00000 0.00000 0.00000 0.00000 2.07874 A54 2.09142 0.00000 0.00000 0.00000 0.00000 2.09142 A55 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A56 2.08959 0.00000 0.00000 0.00000 0.00000 2.08960 A57 2.09402 -0.00000 0.00000 -0.00001 -0.00001 2.09401 A58 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09751 A59 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A60 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A61 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A62 2.10055 -0.00000 0.00000 -0.00001 -0.00001 2.10055 A63 2.10640 -0.00000 0.00000 -0.00001 -0.00001 2.10640 A64 2.08099 -0.00000 0.00000 -0.00000 -0.00000 2.08099 A65 2.09578 0.00000 0.00000 0.00001 0.00001 2.09579 A66 2.10508 -0.00000 0.00000 -0.00001 -0.00001 2.10507 A67 2.13234 0.00000 0.00000 0.00002 0.00002 2.13236 A68 2.04530 -0.00000 0.00000 -0.00001 -0.00001 2.04530 A69 2.09118 -0.00000 0.00000 0.00000 0.00000 2.09118 A70 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A71 2.10194 0.00000 0.00000 0.00000 0.00000 2.10194 A72 2.07174 -0.00000 0.00000 -0.00001 -0.00001 2.07173 A73 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A74 2.13734 0.00000 0.00000 0.00000 0.00000 2.13734 A75 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 A76 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A77 2.12621 -0.00000 0.00000 -0.00000 -0.00000 2.12621 A78 2.07805 -0.00000 0.00000 -0.00000 -0.00000 2.07804 A79 2.12719 -0.00000 0.00000 0.00000 0.00000 2.12719 A80 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A81 2.07980 -0.00000 0.00000 -0.00000 -0.00000 2.07979 A82 2.05327 0.00000 0.00000 -0.00000 -0.00000 2.05326 A83 2.15009 0.00000 0.00000 0.00001 0.00001 2.15010 A84 3.13951 -0.00000 0.00000 -0.00010 -0.00010 3.13941 A85 3.14453 -0.00000 0.00000 -0.00006 -0.00006 3.14447 D1 -0.00088 -0.00000 0.00000 -0.00002 -0.00002 -0.00090 D2 3.12333 -0.00000 0.00000 0.00001 0.00001 3.12335 D3 0.00786 0.00000 0.00000 0.00002 0.00002 0.00788 D4 -3.11157 0.00000 0.00000 0.00006 0.00006 -3.11152 D5 1.15828 0.00000 0.00000 -0.00012 -0.00012 1.15816 D6 -0.96100 -0.00000 0.00000 -0.00012 -0.00012 -0.96113 D7 -3.05787 0.00000 0.00000 -0.00013 -0.00013 -3.05800 D8 0.00897 0.00000 0.00000 0.00007 0.00007 0.00903 D9 3.07335 0.00000 0.00000 -0.00014 -0.00014 3.07322 D10 -0.01111 -0.00000 0.00000 -0.00008 -0.00008 -0.01119 D11 3.13155 -0.00000 0.00000 0.00005 0.00005 3.13160 D12 -3.06601 -0.00000 0.00000 0.00015 0.00015 -3.06586 D13 0.07665 0.00000 0.00000 0.00028 0.00028 0.07693 D14 -1.59053 0.00000 0.00000 0.00021 0.00021 -1.59032 D15 2.55319 0.00000 0.00000 0.00022 0.00022 2.55341 D16 0.50264 0.00000 0.00000 0.00023 0.00023 0.50286 D17 1.45624 -0.00000 0.00000 -0.00004 -0.00004 1.45620 D18 -0.68323 -0.00000 0.00000 -0.00003 -0.00003 -0.68326 D19 -2.73378 -0.00000 0.00000 -0.00002 -0.00002 -2.73380 D20 -0.00429 -0.00000 0.00000 -0.00004 -0.00004 -0.00432 D21 3.13073 0.00000 0.00000 -0.00001 -0.00001 3.13072 D22 -0.00208 -0.00000 0.00000 -0.00001 -0.00001 -0.00209 D23 -3.13699 -0.00000 0.00000 -0.00003 -0.00003 -3.13702 D24 0.00781 0.00000 0.00000 0.00005 0.00005 0.00786 D25 -3.13491 -0.00000 0.00000 -0.00009 -0.00009 -3.13499 D26 -0.00636 0.00000 0.00000 0.00002 0.00002 -0.00634 D27 -3.13030 0.00000 0.00000 -0.00002 -0.00002 -3.13032 D28 0.01277 0.00000 0.00000 -0.00000 -0.00000 0.01277 D29 -3.13989 0.00000 0.00000 0.00002 0.00002 -3.13987 D30 0.88830 -0.00000 0.00000 -0.00002 -0.00002 0.88828 D31 3.01118 -0.00000 0.00000 -0.00002 -0.00002 3.01116 D32 -1.15367 -0.00000 0.00000 0.00001 0.00001 -1.15367 D33 3.01985 -0.00000 0.00000 -0.00002 -0.00002 3.01984 D34 -1.14045 -0.00000 0.00000 -0.00002 -0.00002 -1.14047 D35 0.97788 -0.00000 0.00000 0.00001 0.00001 0.97789 D36 -1.16692 0.00000 0.00000 -0.00001 -0.00001 -1.16693 D37 0.95596 -0.00000 0.00000 -0.00001 -0.00001 0.95595 D38 3.07430 0.00000 0.00000 0.00001 0.00001 3.07431 D39 -1.01743 0.00000 0.00000 0.00008 0.00008 -1.01736 D40 1.10609 0.00000 0.00000 0.00009 0.00009 1.10618 D41 -3.10976 0.00000 0.00000 0.00010 0.00010 -3.10967 D42 -3.13593 -0.00000 0.00000 0.00006 0.00006 -3.13586 D43 -1.01240 -0.00000 0.00000 0.00008 0.00008 -1.01233 D44 1.05493 0.00000 0.00000 0.00008 0.00008 1.05501 D45 1.04181 -0.00000 0.00000 0.00005 0.00005 1.04186 D46 -3.11786 -0.00000 0.00000 0.00007 0.00007 -3.11779 D47 -1.05052 0.00000 0.00000 0.00007 0.00007 -1.05045 D48 -0.03146 -0.00000 0.00000 -0.00005 -0.00005 -0.03151 D49 -3.13954 -0.00000 0.00000 -0.00006 -0.00006 -3.13960 D50 2.04319 -0.00000 0.00000 -0.00004 -0.00004 2.04314 D51 -1.06490 -0.00000 0.00000 -0.00005 -0.00005 -1.06495 D52 -2.12678 0.00000 0.00000 -0.00003 -0.00003 -2.12682 D53 1.04832 0.00000 0.00000 -0.00004 -0.00004 1.04828 D54 0.99091 0.00000 0.00000 -0.00007 -0.00007 0.99084 D55 3.08910 0.00000 0.00000 -0.00006 -0.00006 3.08904 D56 -1.09655 -0.00000 0.00000 -0.00007 -0.00007 -1.09662 D57 -1.14297 -0.00000 0.00000 -0.00008 -0.00008 -1.14305 D58 0.95522 -0.00000 0.00000 -0.00007 -0.00007 0.95515 D59 3.05275 -0.00000 0.00000 -0.00008 -0.00008 3.05267 D60 3.06954 -0.00000 0.00000 -0.00008 -0.00008 3.06946 D61 -1.11545 0.00000 0.00000 -0.00007 -0.00007 -1.11552 D62 0.98208 -0.00000 0.00000 -0.00009 -0.00009 0.98199 D63 2.39220 0.00000 0.00000 0.00005 0.00005 2.39226 D64 -0.76856 0.00000 0.00000 0.00009 0.00009 -0.76847 D65 -1.75108 0.00000 0.00000 0.00006 0.00006 -1.75102 D66 1.37134 0.00000 0.00000 0.00010 0.00010 1.37144 D67 0.32930 0.00000 0.00000 0.00005 0.00005 0.32935 D68 -2.83147 -0.00000 0.00000 0.00009 0.00009 -2.83138 D69 -0.01316 -0.00000 0.00000 -0.00002 -0.00002 -0.01317 D70 3.14046 -0.00000 0.00000 -0.00004 -0.00004 3.14042 D71 3.10428 -0.00000 0.00000 -0.00005 -0.00005 3.10423 D72 -0.02529 0.00000 0.00000 -0.00007 -0.00007 -0.02536 D73 2.85367 0.00000 0.00000 -0.00019 -0.00019 2.85348 D74 -0.28889 0.00000 0.00000 -0.00014 -0.00014 -0.28903 D75 -0.30053 0.00000 0.00000 -0.00017 -0.00017 -0.30069 D76 2.84010 0.00000 0.00000 -0.00012 -0.00012 2.83998 D77 3.12811 0.00000 0.00000 0.00003 0.00003 3.12814 D78 -0.03433 0.00000 0.00000 0.00000 0.00000 -0.03432 D79 -0.01253 -0.00000 0.00000 -0.00002 -0.00002 -0.01255 D80 3.10822 0.00000 0.00000 -0.00004 -0.00004 3.10818 D81 -3.13129 -0.00000 0.00000 -0.00001 -0.00001 -3.13130 D82 0.00515 -0.00000 0.00000 -0.00005 -0.00005 0.00510 D83 0.00936 -0.00000 0.00000 0.00003 0.00003 0.00940 D84 -3.13739 0.00000 0.00000 -0.00001 -0.00001 -3.13739 D85 0.00666 0.00000 0.00000 -0.00000 -0.00000 0.00666 D86 3.13845 0.00000 0.00000 -0.00001 -0.00001 3.13844 D87 -3.11429 -0.00000 0.00000 0.00002 0.00002 -3.11427 D88 0.01750 -0.00000 0.00000 0.00001 0.00001 0.01751 D89 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D90 0.00251 -0.00000 0.00000 0.00001 0.00001 0.00251 D91 0.00926 -0.00000 0.00000 0.00001 0.00001 0.00927 D92 -3.12935 -0.00000 0.00000 0.00002 0.00002 -3.12934 D93 3.13895 0.00000 0.00000 0.00002 0.00002 3.13897 D94 -0.00106 0.00000 0.00000 0.00002 0.00002 -0.00104 D95 -0.00563 -0.00000 0.00000 0.00001 0.00001 -0.00561 D96 3.13755 -0.00000 0.00000 0.00002 0.00002 3.13756 D97 -0.00038 0.00000 0.00000 -0.00003 -0.00003 -0.00042 D98 -3.13678 -0.00000 0.00000 0.00001 0.00001 -3.13677 D99 3.13962 0.00000 0.00000 -0.00004 -0.00004 3.13958 D100 0.00323 -0.00000 0.00000 0.00001 0.00001 0.00323 D101 -3.11103 -0.00000 0.00000 0.00000 0.00000 -3.11103 D102 0.01924 -0.00000 0.00000 -0.00001 -0.00001 0.01923 D103 -0.00133 0.00000 0.00000 0.00001 0.00001 -0.00131 D104 3.12895 0.00000 0.00000 -0.00000 -0.00000 3.12895 D105 -0.02425 0.00000 0.00000 0.00006 0.00006 -0.02419 D106 3.10847 0.00000 0.00000 -0.00000 -0.00000 3.10847 D107 -3.13342 0.00000 0.00000 0.00005 0.00005 -3.13337 D108 -0.00070 -0.00000 0.00000 -0.00001 -0.00001 -0.00071 D109 -3.14079 -0.00000 0.00000 -0.00001 -0.00001 -3.14079 D110 0.00246 -0.00000 0.00000 -0.00001 -0.00001 0.00245 D111 0.01220 -0.00000 0.00000 0.00001 0.00001 0.01221 D112 -3.12774 -0.00000 0.00000 0.00001 0.00001 -3.12773 D113 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D114 -0.00177 -0.00000 0.00000 -0.00005 -0.00005 -0.00182 D115 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D116 3.13816 -0.00000 0.00000 -0.00004 -0.00004 3.13812 D117 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D118 3.14123 -0.00000 0.00000 -0.00005 -0.00005 3.14118 D119 -3.14016 0.00000 0.00000 0.00004 0.00004 -3.14011 D120 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D121 3.13450 -0.00000 0.00000 -0.00005 -0.00005 3.13445 D122 0.00165 -0.00000 0.00000 0.00001 0.00001 0.00166 D123 -0.00727 -0.00000 0.00000 -0.00001 -0.00001 -0.00728 D124 -3.14012 0.00000 0.00000 0.00005 0.00005 -3.14007 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001149 0.000006 NO RMS Displacement 0.000230 0.000004 NO Predicted change in Energy=-9.700298D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003780 7.876071 6.630884 2 9 0 -2.037094 10.798986 2.860088 3 9 0 2.342057 9.517536 -0.057510 4 8 0 1.068445 8.393940 4.422257 5 7 0 1.132521 11.115987 5.112674 6 7 0 2.111796 10.809418 5.992358 7 7 0 2.806396 12.409799 4.556715 8 7 0 -0.505565 7.375381 6.474991 9 7 0 3.789904 4.383121 12.018138 10 6 0 3.088221 11.611340 5.619769 11 6 0 1.571633 12.064769 4.263116 12 6 0 -0.112519 10.386803 5.120550 13 6 0 -0.073894 9.166310 4.164556 14 6 0 -1.363294 8.304871 4.347039 15 6 0 -1.347169 7.085036 3.417809 16 6 0 -1.492526 7.846235 5.774373 17 6 0 -2.215734 7.206059 8.006439 18 6 0 -0.890211 7.012897 7.750566 19 6 0 3.003288 4.832149 11.298870 20 6 0 0.112398 6.461142 8.677387 21 6 0 -0.129326 6.399533 10.053012 22 6 0 0.812323 5.864899 10.914106 23 6 0 2.024274 5.386684 10.408707 24 6 0 2.280192 5.453555 9.037332 25 6 0 1.330354 5.986873 8.182943 26 6 0 0.038729 9.658202 2.727448 27 6 0 1.154981 9.346578 1.957268 28 6 0 1.257092 9.832487 0.665180 29 6 0 0.283108 10.631751 0.093163 30 6 0 -0.835745 10.950999 0.852135 31 6 0 -0.934661 10.461856 2.140603 32 1 0 4.037546 11.627083 6.135487 33 1 0 0.962176 12.462317 3.464214 34 1 0 0.964686 8.014091 5.312798 35 1 0 -2.224917 8.931318 4.106288 36 1 0 -2.763638 6.974851 8.906921 37 1 0 -1.054913 6.790508 10.460606 38 1 0 0.620399 5.822519 11.980001 39 1 0 3.222311 5.085565 8.647733 40 1 0 1.524159 6.035922 7.118620 41 1 0 1.941987 8.734875 2.376117 42 1 0 0.407152 10.991832 -0.920647 43 1 0 -1.633016 11.572429 0.462602 44 1 0 -0.928049 11.056458 4.845835 45 1 0 -0.261605 10.050093 6.145905 46 1 0 -0.449501 6.493830 3.603718 47 1 0 -2.225731 6.459014 3.588314 48 1 0 -1.344603 7.399036 2.372485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867938 0.000000 3 F 8.718199 5.415852 0.000000 4 O 4.661463 4.227173 4.790915 0.000000 5 N 5.469095 3.901422 5.545162 2.808972 0.000000 6 N 5.931387 5.198510 6.190547 3.064038 1.351595 7 N 7.656044 5.378908 5.465516 4.377862 2.187440 8 N 2.552659 5.209047 7.441192 2.780051 4.304808 9 N 9.347585 12.609009 13.201506 9.010573 10.003930 10 C 7.217137 5.877466 6.096906 3.983113 2.080212 11 C 6.639722 4.073525 5.074422 3.708572 1.347128 12 C 4.116343 2.997261 5.795936 2.419461 1.442878 13 C 4.041252 2.867302 4.877092 1.402820 2.481050 14 C 2.844470 2.980879 5.882197 2.434532 3.836361 15 C 3.700534 3.818439 5.621858 2.925293 5.026928 16 C 1.737351 4.184298 7.176917 2.947333 4.244997 17 C 1.721070 6.279010 9.546919 5.004323 5.905271 18 C 2.542819 6.290198 8.814013 4.101372 5.280651 19 C 8.193926 11.498767 12.302741 7.982342 9.014179 20 C 3.987576 7.568235 9.519000 4.770311 5.951086 21 C 4.706762 8.644820 10.865189 6.092431 6.945800 22 C 6.078934 9.865678 11.664399 6.971782 7.831543 23 C 6.763898 10.137523 11.256403 6.767184 7.852904 24 C 6.291258 9.239639 9.961722 5.604740 6.984499 25 C 4.976211 7.926470 9.021873 4.472732 5.981096 26 C 5.260197 2.372345 3.616780 2.351819 3.001803 27 C 6.426536 3.621314 2.344719 2.644084 3.617720 28 C 7.587636 4.074727 1.341128 4.027485 4.630669 29 C 7.819156 3.614855 2.345943 4.936153 5.113851 30 C 6.895615 2.344829 3.602873 4.786467 4.696114 31 C 5.579441 1.358923 4.057132 3.673507 3.678904 32 H 7.993483 6.950916 6.758557 4.712105 3.121944 33 H 6.840341 3.482422 4.793574 4.181009 2.135191 34 H 4.183912 4.773060 5.744363 0.973711 3.112873 35 H 2.844953 2.253103 6.207908 3.351842 4.130131 36 H 2.459717 7.191388 10.625177 6.067197 6.835596 37 H 4.432076 8.648726 11.384501 6.598584 7.217688 38 H 6.779734 10.723820 12.709010 7.995777 8.685808 39 H 7.114690 9.685110 9.808082 5.782658 7.295879 40 H 4.911850 7.314670 8.017945 3.610859 5.475789 41 H 6.580365 4.508643 2.587499 2.250778 3.716675 42 H 8.852573 4.506161 2.581164 5.977707 6.078037 43 H 7.320503 2.551358 4.504920 5.751482 5.429521 44 H 4.196417 2.288987 6.091360 3.354759 2.078629 45 H 3.532860 3.809172 6.748706 2.735478 2.036489 46 H 4.195077 4.648420 5.508193 2.566045 5.113129 47 H 3.445380 4.404685 6.596308 3.910370 5.940449 48 H 4.595041 3.503849 4.897385 3.318765 5.240277 6 7 8 9 10 6 N 0.000000 7 N 2.259372 0.000000 8 N 4.344666 6.324099 0.000000 9 N 8.967908 11.003076 7.624380 0.000000 10 C 1.317311 1.359061 5.620503 9.678773 0.000000 11 C 2.204077 1.315251 5.585472 11.138618 2.084740 12 C 2.426155 3.595898 3.325306 9.942325 3.463155 13 C 3.289058 4.355466 2.954974 9.974296 4.253797 14 C 4.588690 5.854973 2.475444 10.038991 5.689337 15 C 5.697698 6.848526 3.184173 10.375718 6.708855 16 C 4.671092 6.386669 1.298715 8.881545 5.931539 17 C 5.980655 8.012571 2.301886 7.754379 7.296207 18 C 5.149458 7.279570 1.380739 6.857942 6.443128 19 C 8.042486 10.144763 6.484589 1.156606 8.844028 20 C 5.487666 7.721664 2.463385 5.385429 6.687982 21 C 6.399892 8.657427 3.727744 4.825765 7.561030 22 C 7.096513 9.339618 4.870742 3.504361 8.138262 23 C 6.994129 9.175057 5.082236 2.591304 7.925418 24 C 6.163237 8.291089 4.244932 3.508599 7.088791 25 C 5.354087 7.522115 2.866297 4.830127 6.426086 26 C 4.035163 4.310160 4.421720 11.323194 4.634616 27 C 4.397425 4.343688 5.201235 11.523881 4.720220 28 C 5.483041 4.918021 6.549674 12.845248 5.573626 29 C 6.178686 5.426945 7.207890 13.912154 6.274681 30 C 5.927051 5.396035 6.671624 13.755482 6.209983 31 C 4.923181 4.860821 5.338292 12.523507 5.441460 32 H 2.097040 2.149628 6.231540 9.334982 1.080477 33 H 3.231905 2.144169 6.090645 12.101202 3.144940 34 H 3.097017 4.825537 1.979970 8.131876 4.188535 35 H 5.088378 6.133255 3.314794 10.929846 6.140242 36 H 6.853352 8.915617 3.342693 7.703613 8.157613 37 H 6.793006 9.018984 4.065586 5.629714 7.989974 38 H 7.933807 10.162481 5.829607 3.481247 8.947243 39 H 6.406774 8.399632 4.884786 3.489301 7.195296 40 H 4.939640 6.988119 2.515590 5.645408 5.981482 41 H 4.172501 4.359734 4.963819 10.738768 4.484326 42 H 7.122410 6.145608 8.282948 14.917447 7.095700 43 H 6.721904 6.096829 7.418569 14.650072 6.991992 44 H 3.258251 3.982612 4.047588 10.873566 4.127626 45 H 2.496635 4.184061 2.705901 9.111116 3.733048 46 H 5.557890 6.819660 3.004078 9.655575 6.539790 47 H 6.596937 7.853149 3.483045 10.562156 7.675373 48 H 6.056474 6.863628 4.187493 11.335675 6.923748 11 12 13 14 15 11 C 0.000000 12 C 2.527276 0.000000 13 C 3.334447 1.550812 0.000000 14 C 4.770500 2.548960 1.561386 0.000000 15 C 5.833668 3.914761 2.551580 1.533534 0.000000 16 C 5.428535 2.964185 2.519250 1.504769 2.480715 17 C 7.208583 4.782155 4.815612 3.914748 4.671679 18 C 6.613954 4.347992 4.261810 3.671103 4.357385 19 C 10.191283 8.873223 8.896766 8.913741 9.279714 20 C 7.281194 5.302122 5.264816 4.932435 5.493882 21 C 8.277140 6.342538 6.506307 6.140937 6.780780 22 C 9.124177 7.407310 7.565786 7.335744 7.895987 23 C 9.086802 7.584964 7.594557 7.532280 7.945041 24 C 8.185556 6.738188 6.562790 6.588158 6.884657 25 C 7.236302 5.551533 5.313019 5.229055 5.575087 26 C 3.240313 2.506127 1.523129 2.533821 3.003082 27 C 3.588746 3.563001 2.532736 3.624620 3.675392 28 C 4.245841 4.693977 3.802756 4.770338 4.680559 29 C 4.593729 5.048875 4.341798 5.120593 5.127403 30 C 4.320966 4.365860 3.838967 4.415276 4.667966 31 C 3.654573 3.092189 2.552595 3.115232 3.633776 32 H 3.126991 4.448756 5.181112 6.588225 7.550571 33 H 1.080614 2.864642 3.525278 4.844745 5.852383 34 H 4.228262 2.612870 1.929952 2.537071 3.130303 35 H 4.925129 2.758512 2.164605 1.092150 2.157129 36 H 8.140439 5.745125 5.875988 4.952013 5.669998 37 H 8.551342 6.506739 6.800520 6.305878 7.055009 38 H 9.971000 8.271755 8.529019 8.267963 8.875608 39 H 8.405884 7.187853 6.900458 7.063120 7.227042 40 H 6.671068 5.059760 4.591252 4.600780 4.800122 41 H 3.845272 3.805492 2.729181 3.872250 3.824348 42 H 5.420204 6.093618 5.424318 6.172743 6.096138 43 H 4.995606 5.041239 4.682385 5.083162 5.380674 44 H 2.757655 1.090411 2.183204 2.830100 4.241122 45 H 3.311280 1.089474 2.177626 2.737779 4.172832 46 H 5.962814 4.191608 2.756405 2.160420 1.090822 47 H 6.804397 4.716030 3.505981 2.174086 1.092175 48 H 5.817901 4.242245 2.819481 2.172499 1.091469 16 17 18 19 20 16 C 0.000000 17 C 2.432072 0.000000 18 C 2.227684 1.363742 0.000000 19 C 7.734154 6.611637 5.701356 0.000000 20 C 3.594684 2.534812 1.472636 4.228834 0.000000 21 C 4.717840 3.031838 2.501283 3.717812 1.398059 22 C 5.971171 4.407081 3.771539 2.452539 2.418328 23 C 6.316195 5.201796 4.266674 1.434702 2.794137 24 C 5.532198 4.934304 3.760155 2.454296 2.417462 25 C 4.150553 3.753973 2.484067 3.720362 1.397435 26 C 3.861570 6.242064 5.752590 10.273689 6.754880 27 C 4.881661 7.248173 6.572000 10.538588 7.387336 28 C 6.132654 8.535381 7.922355 11.879729 8.767655 29 C 6.571767 8.977723 8.550357 12.907464 9.545262 30 C 5.856565 8.192253 7.943549 12.700897 9.071514 31 C 4.511869 6.830036 6.585512 11.448794 7.735088 32 H 6.708719 7.883490 6.941324 8.596589 6.968141 33 H 5.715821 7.639317 7.176373 11.125082 7.994586 34 H 2.505817 4.245432 3.222693 7.079105 3.802435 35 H 2.120450 4.264713 4.329266 9.791351 5.697346 36 H 3.491116 1.079131 2.201892 6.600760 2.930557 37 H 4.823572 2.746475 2.724133 4.583324 2.156610 38 H 6.860736 5.074153 4.646188 2.668882 3.401935 39 H 6.173102 5.871975 4.629509 2.672212 3.400684 40 H 3.766248 4.017990 2.680116 4.594712 2.145609 41 H 4.912607 7.164108 6.314369 9.796589 6.944298 42 H 7.637202 10.045122 9.628344 13.928324 10.617735 43 H 6.489928 8.735801 8.628760 13.577606 9.831298 44 H 3.389151 5.145204 4.978883 9.789745 6.072911 45 H 2.551508 3.920298 3.492083 8.027423 4.407817 46 H 2.762000 4.796958 4.202381 8.596413 5.104794 47 H 2.690878 4.480849 4.406216 9.457379 5.600493 48 H 3.434343 5.704170 5.411038 10.255409 6.538676 21 22 23 24 25 21 C 0.000000 22 C 1.383481 0.000000 23 C 2.406320 1.397478 0.000000 24 C 2.780693 2.417876 1.396651 0.000000 25 C 2.407927 2.782532 2.407441 1.384413 0.000000 26 C 8.019417 9.055880 9.010549 7.906823 6.701446 27 C 8.710660 9.615844 9.373540 8.157759 7.076539 28 C 10.091517 10.999094 10.737321 9.503405 8.444577 29 C 10.829606 11.836205 11.702685 10.526168 9.387021 30 C 10.289364 11.394200 11.422319 10.340619 9.114564 31 C 8.930691 10.057749 10.142692 9.109512 7.852747 32 H 7.748361 8.151075 7.826637 7.044249 6.582775 33 H 9.020032 9.952350 9.970889 9.050942 8.020807 34 H 5.125748 6.001408 5.830462 4.707341 3.532855 35 H 6.794480 8.060653 8.386926 7.530340 6.158638 36 H 2.929866 4.248327 5.263244 5.269873 4.273291 37 H 1.084300 2.132835 3.384496 3.864722 3.394566 38 H 2.146700 1.083865 2.151693 3.398580 3.866354 39 H 3.864556 3.398802 2.151045 1.083879 2.146599 40 H 3.387755 3.865446 3.390618 2.142939 1.082936 41 H 8.287272 9.078005 8.702853 7.433252 6.453282 42 H 11.907905 12.903914 12.743117 11.547386 10.429634 43 H 10.999813 12.156871 12.270460 11.237428 9.979161 44 H 7.031330 8.173438 8.473966 7.697660 6.475907 45 H 5.348791 6.434665 6.718937 5.995769 4.815975 46 H 6.457926 7.445101 7.324835 6.169081 4.939048 47 H 6.796380 7.952985 8.107416 7.141854 5.829175 48 H 7.840051 8.942326 8.943140 7.832255 6.550651 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401611 1.384206 0.000000 29 C 2.819038 2.426256 1.383716 0.000000 30 C 2.439842 2.785404 2.380333 1.389169 0.000000 31 C 1.392025 2.375723 2.716019 2.388271 1.381737 32 H 5.610861 5.564836 6.393416 7.183048 7.219409 33 H 3.042801 3.466395 3.851958 3.895650 3.512771 34 H 3.200707 3.615427 4.999242 5.878884 5.635999 35 H 2.748391 4.026716 4.977722 5.028602 4.074116 36 H 7.296542 8.323361 9.605136 10.016881 9.187279 37 H 8.319944 9.150076 10.514247 11.136846 10.472843 38 H 10.032973 10.637667 12.021248 12.827291 12.339006 39 H 8.129820 8.197098 9.492972 10.610361 10.566101 40 H 5.883010 6.142988 7.492138 8.486395 8.306381 41 H 2.144377 1.081200 2.145026 3.400278 3.866461 42 H 3.901654 3.398309 2.140403 1.082985 2.165460 43 H 3.404192 3.867992 3.379520 2.166308 1.083306 44 H 2.716126 3.950509 4.873482 4.922923 3.996158 45 H 3.453930 4.477313 5.691410 6.104976 5.400488 46 H 3.319559 3.663787 4.763832 5.475683 5.252309 47 H 4.012939 4.735773 5.661721 5.993504 5.440282 48 H 2.672721 3.195816 3.950366 4.277289 3.897030 31 32 33 34 35 31 C 0.000000 32 H 6.483803 0.000000 33 H 3.058069 4.158271 0.000000 34 H 4.434172 4.813834 4.817051 0.000000 35 H 2.805570 7.113595 4.799768 3.531364 0.000000 36 H 7.828628 8.693688 8.580037 5.281869 5.211915 37 H 9.094817 8.248166 9.229711 5.663556 6.806566 38 H 10.988876 8.917858 10.803812 7.026601 8.930611 39 H 9.408913 7.054604 9.294813 4.979451 8.067641 40 H 7.100376 6.208441 7.414113 2.736268 5.613647 41 H 3.363485 5.185470 4.004723 3.177852 4.516101 42 H 3.384168 7.960674 4.658045 6.930629 6.036852 43 H 2.129967 8.021215 4.066521 6.552420 4.538971 44 H 2.769815 5.161972 2.730983 3.613377 2.597116 45 H 4.082278 4.579269 3.808928 2.518564 3.044058 46 H 4.256914 7.272808 6.134749 2.689252 3.057127 47 H 4.448086 8.510327 6.798368 3.945994 2.525982 48 H 3.098820 7.810512 5.670090 3.789003 2.475665 36 37 38 39 40 36 H 0.000000 37 H 2.316822 0.000000 38 H 4.714170 2.460129 0.000000 39 H 6.282369 4.948534 4.291510 0.000000 40 H 4.739706 4.288343 4.949277 2.474891 0.000000 41 H 8.239660 8.838605 10.122401 7.368166 5.472684 42 H 11.080214 12.219725 13.899424 11.591506 9.509920 43 H 9.681040 11.097795 13.068658 11.517377 9.215381 44 H 6.043287 7.052665 8.982658 8.205576 6.031970 45 H 4.831200 5.465426 7.258581 6.560744 4.499856 46 H 5.806080 6.889954 8.470978 6.395898 4.057038 47 H 5.370568 6.979191 8.884030 7.560770 5.167567 48 H 6.700182 8.116153 9.932321 8.098616 5.710839 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949130 2.532342 0.000000 44 H 4.441437 5.919396 4.469444 0.000000 45 H 4.560364 7.160326 6.041374 1.774007 0.000000 46 H 3.499786 6.437061 6.087650 4.752835 4.375504 47 H 4.900902 6.914423 6.022325 4.939820 4.826480 48 H 3.547696 5.178952 4.598700 4.434829 4.737055 46 47 48 46 H 0.000000 47 H 1.776638 0.000000 48 H 1.771028 1.771516 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338143 0.0735411 0.0655816 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1390912726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0979844699 Hartrees. 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-44707.chk" B after Tr= 0.000324 -0.000042 0.000034 Rot= 1.000000 0.000001 0.000004 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003575 -0.000000600 -0.000004017 2 9 -0.000000767 -0.000002214 0.000000667 3 9 0.000000344 0.000001048 -0.000000193 4 8 0.000001560 -0.000002708 0.000007926 5 7 0.000010482 0.000001964 -0.000012421 6 7 -0.000005756 -0.000001724 0.000007824 7 7 -0.000005377 -0.000000954 -0.000005443 8 7 -0.000001126 -0.000001785 -0.000002276 9 7 0.000002874 -0.000003513 -0.000001223 10 6 0.000005621 -0.000002593 0.000003052 11 6 -0.000006818 0.000013545 0.000001203 12 6 -0.000000759 -0.000005066 0.000001940 13 6 -0.000004970 -0.000000021 0.000004471 14 6 0.000001180 0.000006141 0.000000287 15 6 -0.000001090 -0.000000813 -0.000001095 16 6 0.000004962 0.000001690 0.000005012 17 6 0.000001368 -0.000000968 -0.000000521 18 6 0.000005805 -0.000001755 0.000000908 19 6 -0.000001624 0.000004166 0.000006863 20 6 0.000000288 0.000004428 -0.000005525 21 6 -0.000003825 0.000002529 -0.000005401 22 6 -0.000002520 0.000000394 0.000002805 23 6 0.000003761 -0.000003163 -0.000004304 24 6 0.000001158 0.000000055 -0.000002621 25 6 -0.000005932 -0.000001876 -0.000002487 26 6 -0.000005472 -0.000001720 -0.000000537 27 6 0.000000129 0.000000295 -0.000000094 28 6 0.000000140 -0.000000576 -0.000001402 29 6 0.000003214 0.000001180 -0.000001686 30 6 -0.000000830 0.000002410 0.000000979 31 6 0.000002200 0.000001264 0.000005483 32 1 -0.000000057 -0.000000097 0.000001865 33 1 0.000003096 -0.000003290 0.000000703 34 1 -0.000002823 0.000004084 -0.000002936 35 1 0.000002199 -0.000001385 0.000001905 36 1 -0.000000312 0.000000764 0.000001367 37 1 -0.000001072 -0.000000689 -0.000000193 38 1 -0.000000341 -0.000000703 0.000001713 39 1 0.000001005 0.000000531 0.000000485 40 1 0.000000407 0.000000931 0.000002612 41 1 0.000000460 -0.000000157 -0.000000268 42 1 -0.000000361 -0.000001505 0.000000445 43 1 0.000000902 -0.000001967 0.000000160 44 1 0.000002034 -0.000000243 -0.000000848 45 1 -0.000001753 -0.000002922 -0.000002326 46 1 0.000000454 -0.000000808 0.000000101 47 1 0.000000457 -0.000000716 -0.000000875 48 1 0.000001062 -0.000000888 -0.000002085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013545 RMS 0.000003281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009002 RMS 0.000002383 Search for a local minimum. Step number 56 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 DE= 4.85D-09 DEPred=-9.70D-11 R=-5.00D+01 Trust test=-5.00D+01 RLast= 8.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00000 0.00163 0.00276 0.00340 0.00428 Eigenvalues --- 0.00714 0.00795 0.01018 0.01473 0.01587 Eigenvalues --- 0.01641 0.01844 0.01891 0.01986 0.02082 Eigenvalues --- 0.02113 0.02133 0.02183 0.02192 0.02206 Eigenvalues --- 0.02217 0.02235 0.02247 0.02261 0.02271 Eigenvalues --- 0.02276 0.02299 0.02319 0.02354 0.02393 Eigenvalues --- 0.02561 0.02980 0.03480 0.04283 0.04643 Eigenvalues --- 0.04937 0.05161 0.05402 0.05458 0.05555 Eigenvalues --- 0.05598 0.05658 0.06146 0.06340 0.06696 Eigenvalues --- 0.07506 0.07881 0.08199 0.09572 0.12084 Eigenvalues --- 0.13960 0.14838 0.15182 0.15479 0.15814 Eigenvalues --- 0.15915 0.15974 0.15985 0.15997 0.16010 Eigenvalues --- 0.16020 0.16056 0.16101 0.17317 0.17431 Eigenvalues --- 0.18281 0.18903 0.19619 0.21278 0.21845 Eigenvalues --- 0.22063 0.22293 0.22538 0.22969 0.23141 Eigenvalues --- 0.23547 0.23769 0.24295 0.24481 0.24637 Eigenvalues --- 0.24992 0.25247 0.25412 0.25691 0.26081 Eigenvalues --- 0.27185 0.27618 0.28954 0.29746 0.31116 Eigenvalues --- 0.32090 0.33183 0.34161 0.34500 0.34573 Eigenvalues --- 0.34766 0.34856 0.35225 0.35433 0.35491 Eigenvalues --- 0.35543 0.35591 0.35602 0.35666 0.35747 Eigenvalues --- 0.35904 0.36106 0.36359 0.36976 0.37513 Eigenvalues --- 0.38861 0.39756 0.40568 0.42009 0.42771 Eigenvalues --- 0.44029 0.44267 0.45462 0.45658 0.46200 Eigenvalues --- 0.46518 0.46785 0.47166 0.47732 0.48013 Eigenvalues --- 0.48154 0.49015 0.49307 0.50029 0.50912 Eigenvalues --- 0.53168 0.53302 0.54219 0.56110 0.57012 Eigenvalues --- 0.63597 0.66520 1.31113 Eigenvalue 1 is 2.46D-06 Eigenvector: D75 D76 D73 D74 D16 1 -0.40345 -0.39632 -0.39179 -0.38466 0.25669 D15 D14 D19 D18 D47 1 0.24529 0.23330 0.12205 0.11066 -0.10778 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 RFO step: Lambda=-5.05738485D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00868 0.05639 0.93493 Iteration 1 RMS(Cart)= 0.00022962 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 -0.00000 -0.00000 -0.00000 3.28311 R2 3.25235 0.00000 0.00001 -0.00000 0.00001 3.25236 R3 2.56799 0.00000 0.00000 -0.00000 0.00000 2.56799 R4 2.53436 0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 -0.00000 0.00000 0.00000 0.00000 2.65095 R6 1.84005 -0.00000 -0.00000 0.00000 -0.00000 1.84004 R7 2.55414 0.00000 -0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 0.00000 -0.00000 0.00000 -0.00000 2.54570 R9 2.72664 0.00001 0.00002 -0.00000 0.00002 2.72666 R10 2.48936 0.00000 0.00001 0.00000 0.00001 2.48936 R11 2.56825 0.00001 0.00001 -0.00000 0.00001 2.56827 R12 2.48546 -0.00000 -0.00000 -0.00000 -0.00000 2.48546 R13 2.45422 -0.00001 -0.00001 0.00000 -0.00001 2.45421 R14 2.60922 -0.00001 -0.00001 0.00000 -0.00001 2.60921 R15 2.18567 0.00000 0.00000 -0.00000 0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04207 -0.00000 -0.00001 -0.00000 -0.00001 2.04206 R18 2.93061 -0.00001 -0.00002 -0.00000 -0.00003 2.93059 R19 2.06058 -0.00000 -0.00001 -0.00000 -0.00001 2.06057 R20 2.05881 -0.00000 -0.00000 0.00000 -0.00000 2.05881 R21 2.95059 -0.00001 -0.00002 -0.00000 -0.00002 2.95057 R22 2.87830 -0.00000 -0.00001 -0.00000 -0.00001 2.87829 R23 2.89796 0.00000 0.00001 0.00000 0.00001 2.89797 R24 2.84360 -0.00001 -0.00001 -0.00000 -0.00001 2.84359 R25 2.06386 -0.00000 -0.00001 -0.00000 -0.00001 2.06386 R26 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 0.00000 0.00000 -0.00000 0.00000 2.57710 R30 2.03926 0.00000 0.00000 -0.00000 0.00000 2.03926 R31 2.78288 -0.00001 -0.00002 0.00000 -0.00002 2.78286 R32 2.71119 0.00000 0.00001 0.00000 0.00001 2.71120 R33 2.64195 -0.00000 -0.00000 0.00000 -0.00000 2.64195 R34 2.64077 -0.00000 -0.00001 0.00000 -0.00001 2.64076 R35 2.61440 0.00000 0.00001 0.00000 0.00001 2.61441 R36 2.04903 0.00000 0.00000 -0.00000 0.00000 2.04903 R37 2.64085 0.00001 0.00001 0.00000 0.00001 2.64086 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63929 0.00000 0.00000 0.00000 0.00000 2.63929 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61617 R41 2.04823 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04645 -0.00000 -0.00001 0.00000 -0.00001 2.04644 R43 2.62958 0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63055 -0.00000 -0.00001 -0.00000 -0.00001 2.63054 R45 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R46 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R47 2.61484 -0.00000 -0.00000 0.00000 -0.00000 2.61484 R48 2.62515 0.00000 0.00000 -0.00000 0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61110 0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55984 -0.00000 -0.00001 0.00000 -0.00001 1.55983 A2 1.87132 -0.00001 -0.00003 -0.00000 -0.00003 1.87129 A3 1.91138 0.00000 0.00001 0.00000 0.00001 1.91139 A4 2.10251 -0.00001 -0.00003 0.00000 -0.00003 2.10248 A5 2.26613 0.00000 0.00003 0.00000 0.00003 2.26616 A6 1.78736 -0.00000 -0.00000 0.00000 -0.00000 1.78736 A7 1.78766 0.00000 0.00001 -0.00000 0.00001 1.78766 A8 1.96260 -0.00000 0.00000 -0.00000 0.00000 1.96260 A9 2.00996 -0.00000 -0.00001 0.00000 -0.00001 2.00995 A10 2.12365 -0.00000 -0.00000 -0.00000 -0.00000 2.12365 A11 2.14955 0.00000 0.00001 0.00000 0.00001 2.14956 A12 1.92836 -0.00000 -0.00001 -0.00000 -0.00001 1.92835 A13 2.14302 0.00000 0.00001 0.00000 0.00001 2.14303 A14 2.21180 0.00000 0.00000 -0.00000 0.00000 2.21180 A15 1.95290 0.00001 0.00001 0.00000 0.00002 1.95291 A16 1.91094 -0.00000 -0.00001 0.00000 -0.00001 1.91093 A17 1.85397 0.00000 0.00001 0.00000 0.00001 1.85398 A18 1.92479 -0.00000 0.00001 0.00000 0.00001 1.92479 A19 1.91808 -0.00000 -0.00003 -0.00000 -0.00003 1.91805 A20 1.90135 0.00000 0.00001 -0.00000 0.00001 1.90135 A21 1.91808 -0.00000 -0.00002 -0.00000 -0.00002 1.91807 A22 1.92541 -0.00000 0.00001 0.00000 0.00001 1.92542 A23 1.86599 0.00001 0.00002 0.00000 0.00002 1.86601 A24 1.91940 0.00000 0.00000 -0.00000 0.00000 1.91940 A25 1.90637 -0.00000 0.00000 0.00000 0.00000 1.90637 A26 1.92784 -0.00000 -0.00002 0.00000 -0.00002 1.92782 A27 1.93837 0.00000 0.00001 0.00000 0.00001 1.93838 A28 1.92830 -0.00000 -0.00001 0.00000 -0.00001 1.92829 A29 1.88523 0.00000 0.00000 -0.00000 0.00000 1.88523 A30 1.91051 0.00000 -0.00001 0.00000 -0.00001 1.91050 A31 1.90814 -0.00000 0.00001 -0.00000 0.00001 1.90815 A32 1.89248 0.00000 -0.00000 -0.00000 -0.00000 1.89248 A33 1.91399 -0.00000 -0.00001 0.00000 -0.00001 1.91399 A34 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A35 1.92998 0.00000 0.00002 0.00000 0.00002 1.93000 A36 1.90150 -0.00000 -0.00001 -0.00000 -0.00001 1.90149 A37 1.89358 -0.00000 -0.00001 0.00000 -0.00001 1.89358 A38 1.89263 -0.00000 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2.08959 A57 2.09401 0.00000 0.00001 0.00000 0.00001 2.09402 A58 2.09751 0.00000 -0.00000 -0.00000 -0.00000 2.09750 A59 2.09166 -0.00000 -0.00000 -0.00000 -0.00000 2.09166 A60 2.09290 -0.00000 -0.00000 -0.00000 -0.00000 2.09290 A61 2.08973 -0.00000 -0.00000 -0.00000 -0.00000 2.08973 A62 2.10055 0.00000 0.00000 0.00000 0.00000 2.10055 A63 2.10640 0.00000 0.00001 0.00000 0.00001 2.10640 A64 2.08099 -0.00000 0.00000 0.00000 0.00000 2.08099 A65 2.09579 -0.00000 -0.00001 -0.00000 -0.00001 2.09578 A66 2.10507 0.00001 0.00001 0.00000 0.00001 2.10508 A67 2.13236 -0.00001 -0.00002 0.00000 -0.00002 2.13234 A68 2.04530 0.00000 0.00001 -0.00000 0.00001 2.04530 A69 2.09118 -0.00000 -0.00000 -0.00000 -0.00000 2.09118 A70 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10194 -0.00000 0.00000 -0.00000 0.00000 2.10194 A72 2.07173 0.00000 0.00000 0.00000 0.00000 2.07174 A73 2.07411 -0.00000 -0.00000 0.00000 -0.00000 2.07411 A74 2.13734 -0.00000 -0.00000 -0.00000 -0.00000 2.13734 A75 2.06441 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0.00000 -0.00000 0.00000 -0.00055 D118 3.14118 0.00000 0.00004 0.00000 0.00004 3.14123 D119 -3.14011 -0.00000 -0.00004 0.00000 -0.00004 -3.14016 D120 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D121 3.13445 0.00000 0.00005 -0.00000 0.00005 3.13450 D122 0.00166 -0.00000 -0.00001 -0.00000 -0.00001 0.00165 D123 -0.00728 0.00000 0.00001 -0.00000 0.00001 -0.00727 D124 -3.14007 -0.00000 -0.00005 -0.00000 -0.00005 -3.14012 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001082 0.000006 NO RMS Displacement 0.000230 0.000004 NO Predicted change in Energy=-5.082743D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003738 7.876330 6.631012 2 9 0 -2.037051 10.798949 2.859992 3 9 0 2.342082 9.517160 -0.057495 4 8 0 1.068444 8.394047 4.422441 5 7 0 1.132485 11.116157 5.112593 6 7 0 2.111618 10.809805 5.992511 7 7 0 2.806322 12.410062 4.556776 8 7 0 -0.505566 7.375452 6.475027 9 7 0 3.789949 4.382624 12.017801 10 6 0 3.088044 11.611760 5.619983 11 6 0 1.571633 12.064907 4.263020 12 6 0 -0.112552 10.386952 5.120478 13 6 0 -0.073891 9.166382 4.164606 14 6 0 -1.363291 8.304968 4.347109 15 6 0 -1.347180 7.085087 3.417926 16 6 0 -1.492516 7.846382 5.774454 17 6 0 -2.215677 7.206284 8.006548 18 6 0 -0.890180 7.013009 7.750618 19 6 0 3.003295 4.831821 11.298679 20 6 0 0.112423 6.461163 8.677373 21 6 0 -0.129331 6.399350 10.052983 22 6 0 0.812307 5.864600 10.914022 23 6 0 2.024285 5.386477 10.408578 24 6 0 2.280226 5.453552 9.037215 25 6 0 1.330386 5.986965 8.182886 26 6 0 0.038762 9.658138 2.727459 27 6 0 1.155007 9.346415 1.957307 28 6 0 1.257130 9.832205 0.665173 29 6 0 0.283169 10.631449 0.093091 30 6 0 -0.835673 10.950798 0.852041 31 6 0 -0.934602 10.461773 2.140554 32 1 0 4.037275 11.627655 6.135873 33 1 0 0.962304 12.462254 3.463927 34 1 0 0.964570 8.014210 5.312971 35 1 0 -2.224906 8.931414 4.106347 36 1 0 -2.763556 6.975171 8.907070 37 1 0 -1.054942 6.790229 10.460616 38 1 0 0.620358 5.822048 11.979908 39 1 0 3.222367 5.085648 8.647585 40 1 0 1.524219 6.036177 7.118579 41 1 0 1.941992 8.734720 2.376207 42 1 0 0.407202 10.991404 -0.920764 43 1 0 -1.632942 11.572184 0.462441 44 1 0 -0.928071 11.056581 4.845679 45 1 0 -0.261680 10.050307 6.145848 46 1 0 -0.449551 6.493845 3.603913 47 1 0 -2.225778 6.459111 3.588416 48 1 0 -1.344541 7.399027 2.372582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867933 0.000000 3 F 8.718156 5.415858 0.000000 4 O 4.661383 4.227162 4.790967 0.000000 5 N 5.469042 3.901383 5.545243 2.808967 0.000000 6 N 5.931258 5.198484 6.190848 3.064183 1.351594 7 N 7.655977 5.378943 5.465884 4.377973 2.187431 8 N 2.552661 5.209055 7.441092 2.779955 4.304917 9 N 9.347602 12.609069 13.201233 9.010416 10.004223 10 C 7.217023 5.877483 6.097340 3.983286 2.080211 11 C 6.639697 4.073541 5.074588 3.708615 1.347127 12 C 4.116296 2.997205 5.795961 2.419437 1.442886 13 C 4.041213 2.867279 4.877100 1.402822 2.481058 14 C 2.844470 2.980841 5.882154 2.434532 3.836359 15 C 3.700564 3.818374 5.621760 2.925349 5.026943 16 C 1.737349 4.184287 7.176856 2.947269 4.245011 17 C 1.721075 6.279027 9.546837 5.004204 5.905275 18 C 2.542827 6.290221 8.813905 4.101249 5.280736 19 C 8.193936 11.498832 12.302532 7.982214 9.014458 20 C 3.987575 7.568259 9.518845 4.770164 5.951231 21 C 4.706758 8.644939 10.865099 6.092329 6.946070 22 C 6.078934 9.865801 11.664287 6.971681 7.831854 23 C 6.763903 10.137576 11.256208 6.767048 7.853152 24 C 6.291260 9.239601 9.961450 5.604558 6.984630 25 C 4.976208 7.926412 9.021622 4.472538 5.981176 26 C 5.260169 2.372344 3.616784 2.351837 3.001818 27 C 6.426495 3.621316 2.344723 2.644123 3.617779 28 C 7.587600 4.074733 1.341128 4.027526 4.630725 29 C 7.819134 3.614861 2.345941 4.936182 5.113872 30 C 6.895605 2.344832 3.602873 4.786481 4.696094 31 C 5.579431 1.358923 4.057138 3.673512 3.678870 32 H 7.993339 6.950941 6.759118 4.712327 3.121944 33 H 6.840366 3.482448 4.793514 4.180948 2.135191 34 H 4.183744 4.773008 5.744415 0.973709 3.112945 35 H 2.844946 2.253081 6.207902 3.351840 4.130098 36 H 2.459718 7.191400 10.625096 6.067070 6.835566 37 H 4.432075 8.648922 11.384489 6.598527 7.218022 38 H 6.779737 10.724003 12.708944 7.995703 8.686189 39 H 7.114693 9.685015 9.807732 5.782450 7.295945 40 H 4.911851 7.314520 8.017617 3.610601 5.475731 41 H 6.580308 4.508644 2.587507 2.250826 3.716766 42 H 8.852543 4.506166 2.581160 5.977737 6.078075 43 H 7.320497 2.551362 4.504916 5.751490 5.429500 44 H 4.196403 2.288922 6.091374 3.354742 2.078626 45 H 3.532767 3.809101 6.748724 2.735427 2.036503 46 H 4.195053 4.648387 5.508135 2.566138 5.113191 47 H 3.445451 4.404590 6.596186 3.910432 5.940465 48 H 4.595104 3.503799 4.897239 3.318807 5.240264 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344796 6.324207 0.000000 9 N 8.968254 11.003372 7.624357 0.000000 10 C 1.317314 1.359067 5.620626 9.679109 0.000000 11 C 2.204088 1.315250 5.585581 11.138897 2.084753 12 C 2.426144 3.595909 3.325417 9.942561 3.463159 13 C 3.289152 4.355558 2.954965 9.974281 4.253919 14 C 4.588741 5.855035 2.475424 10.038933 5.689417 15 C 5.697832 6.848643 3.184099 10.375512 6.709026 16 C 4.671103 6.386699 1.298710 8.881522 5.931565 17 C 5.980567 8.012535 2.301881 7.754402 7.296120 18 C 5.149504 7.279625 1.380734 6.857943 6.443166 19 C 8.042810 10.145038 6.484580 1.156607 8.844339 20 C 5.487800 7.721775 2.463364 5.385441 6.688094 21 C 6.400109 8.657656 3.727747 4.825811 7.561230 22 C 7.096797 9.339901 4.870743 3.504416 8.138530 23 C 6.994409 9.175289 5.082223 2.591311 7.925678 24 C 6.163449 8.291210 4.244896 3.508567 7.088975 25 C 5.354236 7.522183 2.866251 4.830107 6.426208 26 C 4.035297 4.310322 4.421675 11.323114 4.634809 27 C 4.397668 4.343963 5.201153 11.523701 4.720552 28 C 5.483281 4.918324 6.549590 12.845048 5.573975 29 C 6.178850 5.427177 7.207824 13.912010 6.274940 30 C 5.927127 5.396169 6.671585 13.755417 6.210129 31 C 4.923226 4.860913 5.338268 12.523476 5.441561 32 H 2.097042 2.149640 6.231666 9.335348 1.080478 33 H 3.231910 2.144166 6.090724 12.101436 3.144947 34 H 3.097232 4.825702 1.979819 8.131785 4.188767 35 H 5.088359 6.133281 3.314784 10.929825 6.140259 36 H 6.853203 8.915529 3.342691 7.703660 8.157458 37 H 6.793236 9.019269 4.065615 5.629774 7.990195 38 H 7.934135 10.162838 5.829621 3.481334 8.947563 39 H 6.406962 8.399694 4.884741 3.489234 7.195454 40 H 4.939695 6.988064 2.515521 5.645365 5.981510 41 H 4.172817 4.360056 4.963715 10.738530 4.484738 42 H 7.122596 6.145877 8.282872 14.917285 7.095993 43 H 6.721950 6.096940 7.418539 14.650046 6.992104 44 H 3.258194 3.982596 4.047715 10.873856 4.127584 45 H 2.496576 4.184045 2.706047 9.111431 3.733004 46 H 5.558102 6.819845 3.003941 9.655265 6.540044 47 H 6.597061 7.853253 3.483006 10.561975 7.675530 48 H 6.056593 6.863733 4.187420 11.335428 6.923910 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334499 1.550799 0.000000 14 C 4.770534 2.548942 1.561376 0.000000 15 C 5.833717 3.914754 2.551584 1.533542 0.000000 16 C 5.428572 2.964200 2.519227 1.504763 2.480709 17 C 7.208601 4.782173 4.815574 3.914736 4.671662 18 C 6.614041 4.348084 4.261787 3.671085 4.357323 19 C 10.191549 8.873451 8.896768 8.913705 9.279553 20 C 7.281329 5.302257 5.264788 4.932397 5.493770 21 C 8.277408 6.342779 6.506344 6.140931 6.780661 22 C 9.124484 7.407576 7.565826 7.335732 7.895849 23 C 9.087035 7.585171 7.594551 7.532241 7.944889 24 C 8.185662 6.738297 6.562720 6.588087 6.884504 25 C 7.236361 5.551602 5.312933 5.228978 5.574950 26 C 3.240397 2.506113 1.523123 2.533790 3.003027 27 C 3.588883 3.563014 2.532740 3.624582 3.675317 28 C 4.245983 4.693987 3.802757 4.770295 4.680463 29 C 4.593827 5.048861 4.341791 5.120548 5.127304 30 C 4.321011 4.365820 3.838951 4.415235 4.667883 31 C 3.654602 3.092137 2.552577 3.115199 3.633718 32 H 3.127004 4.448756 5.181259 6.588326 7.550795 33 H 1.080609 2.864673 3.525255 4.844732 5.852329 34 H 4.228365 2.612881 1.929934 2.537000 3.130280 35 H 4.925142 2.758458 2.164594 1.092145 2.157139 36 H 8.140423 5.745116 5.875940 4.952004 5.670000 37 H 8.551685 6.507041 6.800611 6.305908 7.054915 38 H 9.971388 8.272079 8.529097 8.267973 8.875472 39 H 8.405914 7.187906 6.900348 7.063029 7.226884 40 H 6.670986 5.059710 4.591089 4.600671 4.799998 41 H 3.845435 3.805528 2.729191 3.872214 3.824280 42 H 5.420325 6.093612 5.424310 6.172687 6.096015 43 H 4.995646 5.041197 4.682366 5.083115 5.380575 44 H 2.757668 1.090408 2.183195 2.830082 4.241096 45 H 3.311297 1.089473 2.177592 2.737740 4.172816 46 H 5.962913 4.191637 2.756438 2.160423 1.090824 47 H 6.804437 4.716023 3.505985 2.174095 1.092176 48 H 5.817925 4.242219 2.819475 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611646 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228846 0.000000 21 C 4.717837 3.031811 2.501270 3.717829 1.398058 22 C 5.971167 4.407064 3.771529 2.452554 2.418330 23 C 6.316180 5.201800 4.266669 1.434707 2.794143 24 C 5.532163 4.934318 3.760148 2.454301 2.417465 25 C 4.150512 3.753984 2.484056 3.720369 1.397432 26 C 3.861534 6.242024 5.752545 10.273636 6.754817 27 C 4.881607 7.248102 6.571912 10.538451 7.387216 28 C 6.132601 8.535316 7.922269 11.879578 8.767533 29 C 6.571723 8.977682 8.550297 12.907361 9.545174 30 C 5.856534 8.192238 7.943521 12.700858 9.071468 31 C 4.511847 6.830025 6.585497 11.448783 7.735059 32 H 6.708743 7.883359 6.941338 8.596920 6.968236 33 H 5.715850 7.639383 7.176467 11.125308 7.994711 34 H 2.505674 4.245241 3.222519 7.079032 3.802277 35 H 2.120441 4.264707 4.329259 9.791342 5.697326 36 H 3.491108 1.079132 2.201897 6.600781 2.930567 37 H 4.823593 2.746427 2.724126 4.583339 2.156613 38 H 6.860745 5.074130 4.646182 2.668897 3.401941 39 H 6.173059 5.871997 4.629505 2.672213 3.400688 40 H 3.766193 4.018017 2.680112 4.594711 2.145605 41 H 4.912542 7.164011 6.314252 9.796401 6.944140 42 H 7.637148 10.045074 9.628276 13.928206 10.617637 43 H 6.489899 8.735800 8.628748 13.577600 9.831274 44 H 3.389188 5.145270 4.979014 9.790019 6.073086 45 H 2.551505 3.920303 3.492203 8.027722 4.408008 46 H 2.761953 4.796870 4.202244 8.596156 5.104595 47 H 2.690903 4.480877 4.406195 9.457242 5.600418 48 H 3.434349 5.704173 5.410982 10.255214 6.538557 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019429 9.055888 9.010492 7.906689 6.701304 27 C 8.710607 9.615780 9.373406 8.157549 7.076333 28 C 10.091468 10.999030 10.737177 9.503179 8.444361 29 C 10.829601 11.836190 11.702585 10.525978 9.386835 30 C 10.289409 11.394240 11.422278 10.340485 9.114424 31 C 8.930748 10.057804 10.142675 9.109409 7.852633 32 H 7.748517 8.151314 7.826905 7.044470 6.582924 33 H 9.020317 9.952660 9.971088 9.050987 8.020811 34 H 5.125632 6.001315 5.830368 4.707220 3.532697 35 H 6.794502 8.060673 8.386913 7.530285 6.158575 36 H 2.929817 4.248296 5.263259 5.269915 4.273331 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146708 1.083867 2.151699 3.398587 3.866357 39 H 3.864562 3.398807 2.151046 1.083880 2.146604 40 H 3.387750 3.865442 3.390615 2.142933 1.082932 41 H 8.287171 9.077888 8.702671 7.433000 6.453040 42 H 11.907894 12.903890 12.743004 11.547180 10.429434 43 H 10.999888 12.156944 12.270449 11.237317 9.979040 44 H 7.031628 8.173761 8.474215 7.697797 6.476000 45 H 5.349085 6.434989 6.719212 5.995953 4.816113 46 H 6.457706 7.444859 7.324589 6.168847 4.938836 47 H 6.796270 7.952855 8.107292 7.141753 5.829098 48 H 7.839939 8.942184 8.942962 7.832058 6.550479 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611095 5.565244 6.393857 7.183380 7.219601 33 H 3.042758 3.466336 3.851896 3.895588 3.512715 34 H 3.200702 3.615455 4.999272 5.878894 5.635985 35 H 2.748391 4.026712 4.977718 5.028596 4.074112 36 H 7.296499 8.323289 9.605073 10.016842 9.187265 37 H 8.320024 9.150095 10.514276 11.136925 10.472972 38 H 10.033028 10.637648 12.021234 12.827332 12.339106 39 H 8.129631 8.196825 9.492674 10.610097 10.565897 40 H 5.882781 6.142697 7.491836 8.486119 8.306148 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716112 3.950516 4.873482 4.922899 3.996108 45 H 3.453902 4.477314 5.691410 6.104953 5.400439 46 H 3.319544 3.663752 4.763780 5.475629 5.252268 47 H 4.012875 4.735689 5.661604 5.993373 5.440165 48 H 2.672648 3.195702 3.950227 4.277157 3.896931 31 32 33 34 35 31 C 0.000000 32 H 6.483935 0.000000 33 H 3.058021 4.158280 0.000000 34 H 4.434146 4.814112 4.817060 0.000000 35 H 2.805570 7.113620 4.799774 3.531283 0.000000 36 H 7.828614 8.693471 8.580088 5.281674 5.211907 37 H 9.094952 8.248319 9.230103 5.663463 6.806631 38 H 10.988987 8.918136 10.804221 7.026529 8.930658 39 H 9.408749 7.054830 9.294757 4.979335 8.067561 40 H 7.100171 6.208525 7.413953 2.736063 5.613544 41 H 3.363486 5.185978 4.004676 3.177903 4.516094 42 H 3.384171 7.961053 4.658009 6.930641 6.036836 43 H 2.129966 8.021363 4.066503 6.552396 4.538957 44 H 2.769755 5.161917 2.731057 3.613374 2.597061 45 H 4.082218 4.579207 3.808979 2.518544 3.043968 46 H 4.256894 7.273131 6.134724 2.689261 3.057134 47 H 4.448004 8.510536 6.798315 3.945978 2.525973 48 H 3.098757 7.810735 5.669993 3.788974 2.475721 36 37 38 39 40 36 H 0.000000 37 H 2.316694 0.000000 38 H 4.714117 2.460132 0.000000 39 H 6.282428 4.948540 4.291517 0.000000 40 H 4.739771 4.288342 4.949276 2.474888 0.000000 41 H 8.239561 8.838570 10.122324 7.367853 5.472363 42 H 11.080169 12.219801 13.899461 11.591221 9.509628 43 H 9.681042 11.097958 13.068797 11.517194 9.215162 44 H 6.043328 7.053040 8.983050 8.205648 6.031936 45 H 4.831170 5.465766 7.258955 6.560878 4.499876 46 H 5.806012 6.889755 8.470733 6.395673 4.056859 47 H 5.370625 6.979086 8.883889 7.560680 5.167534 48 H 6.700208 8.116082 9.932190 8.098397 5.710659 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441463 5.919381 4.469392 0.000000 45 H 4.560387 7.160311 6.041322 1.774007 0.000000 46 H 3.499751 6.436984 6.087593 4.752844 4.375518 47 H 4.900832 6.914258 6.022183 4.939786 4.826472 48 H 3.547589 5.178793 4.598592 4.434789 4.737025 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338054 0.0735402 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1354464066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0943398265 Hartrees. 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-44707.chk" B after Tr= -0.000341 0.000037 -0.000025 Rot= 1.000000 -0.000001 -0.000005 0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.93D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000340 -0.000000368 2 9 -0.000000017 -0.000000100 -0.000000139 3 9 0.000000382 0.000000320 0.000000171 4 8 -0.000000022 0.000000132 0.000000082 5 7 -0.000000289 0.000000273 0.000000015 6 7 -0.000000145 -0.000000025 0.000000298 7 7 -0.000000460 0.000000238 0.000000273 8 7 -0.000000142 0.000000045 -0.000000091 9 7 -0.000000174 0.000000167 0.000000235 10 6 -0.000000196 0.000000276 0.000000319 11 6 -0.000000109 0.000000210 0.000000120 12 6 -0.000000208 -0.000000271 0.000000057 13 6 0.000000068 0.000000058 0.000000035 14 6 0.000000076 0.000000005 -0.000000218 15 6 0.000000250 -0.000000057 -0.000000158 16 6 0.000000144 -0.000000262 -0.000000087 17 6 -0.000000226 -0.000000342 -0.000000204 18 6 0.000000157 -0.000000167 -0.000000230 19 6 -0.000000284 0.000000085 -0.000000090 20 6 -0.000000089 -0.000000113 -0.000000018 21 6 -0.000000156 -0.000000218 -0.000000084 22 6 -0.000000053 -0.000000144 -0.000000077 23 6 -0.000000102 -0.000000012 0.000000145 24 6 -0.000000048 0.000000042 0.000000143 25 6 0.000000056 0.000000029 -0.000000028 26 6 0.000000152 -0.000000042 -0.000000003 27 6 0.000000160 0.000000208 0.000000063 28 6 0.000000190 0.000000257 0.000000151 29 6 0.000000342 0.000000116 0.000000038 30 6 0.000000103 0.000000026 0.000000027 31 6 0.000000163 -0.000000051 -0.000000063 32 1 -0.000000309 0.000000276 0.000000391 33 1 -0.000000142 0.000000091 0.000000267 34 1 0.000000067 0.000000059 -0.000000017 35 1 0.000000119 -0.000000212 -0.000000182 36 1 -0.000000173 -0.000000376 -0.000000268 37 1 -0.000000240 -0.000000239 -0.000000140 38 1 -0.000000275 -0.000000120 -0.000000091 39 1 0.000000010 0.000000144 0.000000117 40 1 0.000000061 0.000000021 0.000000035 41 1 0.000000220 0.000000224 0.000000150 42 1 0.000000277 0.000000202 0.000000101 43 1 0.000000160 -0.000000025 -0.000000073 44 1 -0.000000148 -0.000000102 -0.000000054 45 1 -0.000000194 -0.000000008 -0.000000005 46 1 0.000000327 -0.000000031 -0.000000095 47 1 0.000000330 -0.000000178 -0.000000280 48 1 0.000000368 -0.000000073 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000460 RMS 0.000000184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000050 Search for a local minimum. Step number 57 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 48 49 50 51 52 53 30 54 55 56 57 DE= -4.78D-09 DEPred=-5.08D-09 R= 9.40D-01 Trust test= 9.40D-01 RLast= 8.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00007 0.00060 0.00145 0.00287 0.00498 Eigenvalues --- 0.00548 0.00751 0.00974 0.01205 0.01667 Eigenvalues --- 0.01723 0.01787 0.01863 0.01999 0.02013 Eigenvalues --- 0.02130 0.02148 0.02160 0.02189 0.02204 Eigenvalues --- 0.02224 0.02230 0.02247 0.02256 0.02268 Eigenvalues --- 0.02277 0.02297 0.02311 0.02421 0.02470 Eigenvalues --- 0.02553 0.03204 0.03330 0.04179 0.04368 Eigenvalues --- 0.04843 0.05035 0.05277 0.05467 0.05563 Eigenvalues --- 0.05619 0.05827 0.06227 0.06393 0.07111 Eigenvalues --- 0.07571 0.07846 0.08340 0.09440 0.12295 Eigenvalues --- 0.13519 0.14661 0.14967 0.15686 0.15778 Eigenvalues --- 0.15911 0.15941 0.15979 0.16006 0.16010 Eigenvalues --- 0.16021 0.16038 0.16053 0.17021 0.17669 Eigenvalues --- 0.18218 0.19273 0.20602 0.20930 0.21666 Eigenvalues --- 0.21981 0.22352 0.22523 0.23035 0.23374 Eigenvalues --- 0.23517 0.23825 0.24256 0.24422 0.24584 Eigenvalues --- 0.24960 0.25316 0.25559 0.25925 0.26409 Eigenvalues --- 0.26882 0.27562 0.29130 0.29423 0.30528 Eigenvalues --- 0.31374 0.33306 0.33826 0.34459 0.34572 Eigenvalues --- 0.34611 0.34789 0.34847 0.35269 0.35475 Eigenvalues --- 0.35498 0.35544 0.35591 0.35653 0.35713 Eigenvalues --- 0.35930 0.36108 0.36187 0.36302 0.37074 Eigenvalues --- 0.38589 0.40049 0.40363 0.42089 0.42854 Eigenvalues --- 0.44123 0.44587 0.44969 0.45642 0.46012 Eigenvalues --- 0.46397 0.46670 0.47237 0.47954 0.48069 Eigenvalues --- 0.48571 0.48853 0.49350 0.49945 0.51801 Eigenvalues --- 0.53275 0.53994 0.55973 0.56341 0.57124 Eigenvalues --- 0.63440 0.68008 1.31007 Eigenvalue 1 is 7.17D-05 Eigenvector: D55 D56 D54 D47 D58 1 -0.25204 -0.24983 -0.23854 -0.23540 -0.22617 D59 D57 D46 D61 D62 1 -0.22397 -0.21268 -0.20344 -0.20091 -0.19870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 RFO step: Lambda=-3.49590206D-12. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 0.96720 0.03280 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 -0.00000 0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 0.00000 -0.00000 0.00000 0.00000 3.25236 R3 2.56799 0.00000 -0.00000 0.00000 0.00000 2.56799 R4 2.53436 0.00000 0.00000 0.00000 0.00000 2.53436 R5 2.65095 -0.00000 -0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 -0.00000 0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 0.00000 0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 -0.00000 0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 0.00000 -0.00000 0.00000 -0.00000 2.72666 R10 2.48936 0.00000 -0.00000 0.00000 -0.00000 2.48936 R11 2.56827 0.00000 -0.00000 0.00000 0.00000 2.56827 R12 2.48546 -0.00000 0.00000 -0.00000 0.00000 2.48546 R13 2.45421 -0.00000 0.00000 -0.00000 -0.00000 2.45421 R14 2.60921 -0.00000 0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 0.00000 -0.00000 0.00000 -0.00000 2.18567 R16 2.04181 0.00000 -0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R18 2.93059 -0.00000 0.00000 -0.00000 0.00000 2.93059 R19 2.06057 -0.00000 0.00000 -0.00000 0.00000 2.06057 R20 2.05881 -0.00000 0.00000 -0.00000 -0.00000 2.05881 R21 2.95057 -0.00000 0.00000 -0.00000 0.00000 2.95057 R22 2.87829 -0.00000 0.00000 -0.00000 -0.00000 2.87829 R23 2.89797 -0.00000 -0.00000 0.00000 0.00000 2.89797 R24 2.84359 0.00000 0.00000 0.00000 0.00000 2.84359 R25 2.06386 -0.00000 0.00000 -0.00000 -0.00000 2.06385 R26 2.06136 0.00000 -0.00000 0.00000 0.00000 2.06136 R27 2.06391 0.00000 -0.00000 0.00000 0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 0.00000 0.00000 2.06258 R29 2.57710 0.00000 -0.00000 0.00000 0.00000 2.57710 R30 2.03926 0.00000 -0.00000 0.00000 0.00000 2.03926 R31 2.78286 0.00000 0.00000 -0.00000 0.00000 2.78286 R32 2.71120 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.828527D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003743 7.876319 6.631007 2 9 0 -2.037052 10.798950 2.859993 3 9 0 2.342088 9.517172 -0.057487 4 8 0 1.068441 8.394043 4.422439 5 7 0 1.132484 11.116153 5.112598 6 7 0 2.111620 10.809791 5.992507 7 7 0 2.806323 12.410052 4.556775 8 7 0 -0.505568 7.375450 6.475025 9 7 0 3.789954 4.382645 12.017805 10 6 0 3.088048 11.611744 5.619977 11 6 0 1.571631 12.064903 4.263025 12 6 0 -0.112553 10.386947 5.120482 13 6 0 -0.073893 9.166379 4.164606 14 6 0 -1.363295 8.304966 4.347107 15 6 0 -1.347184 7.085087 3.417921 16 6 0 -1.492519 7.846377 5.774451 17 6 0 -2.215681 7.206274 8.006543 18 6 0 -0.890182 7.013005 7.750616 19 6 0 3.003299 4.831835 11.298680 20 6 0 0.112423 6.461164 8.677372 21 6 0 -0.129328 6.399360 10.052982 22 6 0 0.812313 5.864615 10.914022 23 6 0 2.024287 5.386487 10.408578 24 6 0 2.280225 5.453551 9.037214 25 6 0 1.330384 5.986961 8.182884 26 6 0 0.038761 9.658138 2.727461 27 6 0 1.155008 9.346419 1.957311 28 6 0 1.257134 9.832213 0.665179 29 6 0 0.283173 10.631457 0.093096 30 6 0 -0.835671 10.950803 0.852044 31 6 0 -0.934602 10.461774 2.140556 32 1 0 4.037282 11.627632 6.135862 33 1 0 0.962299 12.462257 3.463938 34 1 0 0.964568 8.014205 5.312969 35 1 0 -2.224908 8.931414 4.106347 36 1 0 -2.763560 6.975157 8.907065 37 1 0 -1.054936 6.790244 10.460616 38 1 0 0.620367 5.822071 11.979909 39 1 0 3.222364 5.085642 8.647583 40 1 0 1.524213 6.036165 7.118576 41 1 0 1.941993 8.734724 2.376212 42 1 0 0.407208 10.991415 -0.920757 43 1 0 -1.632939 11.572189 0.462444 44 1 0 -0.928073 11.056577 4.845686 45 1 0 -0.261680 10.050301 6.145851 46 1 0 -0.449557 6.493843 3.603909 47 1 0 -2.225783 6.459112 3.588407 48 1 0 -1.344541 7.399029 2.372578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867937 0.000000 3 F 8.718158 5.415858 0.000000 4 O 4.661383 4.227163 4.790965 0.000000 5 N 5.469046 3.901385 5.545238 2.808968 0.000000 6 N 5.931263 5.198485 6.190833 3.064176 1.351594 7 N 7.655981 5.378941 5.465866 4.377969 2.187431 8 N 2.552660 5.209055 7.441091 2.779954 4.304914 9 N 9.347602 12.609064 13.201226 9.010412 10.004208 10 C 7.217028 5.877482 6.097318 3.983279 2.080211 11 C 6.639701 4.073540 5.074580 3.708616 1.347127 12 C 4.116299 2.997208 5.795959 2.419437 1.442886 13 C 4.041214 2.867280 4.877099 1.402822 2.481058 14 C 2.844470 2.980841 5.882156 2.434532 3.836360 15 C 3.700561 3.818374 5.621764 2.925348 5.026944 16 C 1.737349 4.184288 7.176857 2.947268 4.245012 17 C 1.721076 6.279030 9.546837 5.004203 5.905276 18 C 2.542827 6.290221 8.813904 4.101247 5.280733 19 C 8.193936 11.498827 12.302525 7.982210 9.014444 20 C 3.987575 7.568258 9.518843 4.770162 5.951224 21 C 4.706759 8.644935 10.865093 6.092325 6.946057 22 C 6.078935 9.865796 11.664279 6.971675 7.831838 23 C 6.763903 10.137572 11.256202 6.767044 7.853139 24 C 6.291259 9.239601 9.961447 5.604557 6.984625 25 C 4.976208 7.926413 9.021621 4.472538 5.981173 26 C 5.260170 2.372344 3.616784 2.351835 3.001818 27 C 6.426496 3.621316 2.344723 2.644121 3.617776 28 C 7.587602 4.074733 1.341128 4.027524 4.630721 29 C 7.819136 3.614861 2.345941 4.936181 5.113869 30 C 6.895608 2.344832 3.602874 4.786480 4.696093 31 C 5.579433 1.358923 4.057138 3.673512 3.678871 32 H 7.993344 6.950940 6.759090 4.712317 3.121944 33 H 6.840368 3.482448 4.793514 4.180952 2.135191 34 H 4.183745 4.773009 5.744412 0.973709 3.112944 35 H 2.844946 2.253082 6.207905 3.351840 4.130097 36 H 2.459719 7.191403 10.625097 6.067070 6.835568 37 H 4.432077 8.648916 11.384481 6.598521 7.218005 38 H 6.779738 10.723995 12.708934 7.995696 8.686169 39 H 7.114693 9.685016 9.807731 5.782451 7.295942 40 H 4.911850 7.314524 8.017619 3.610605 5.475735 41 H 6.580307 4.508644 2.587507 2.250823 3.716761 42 H 8.852546 4.506165 2.581160 5.977736 6.078072 43 H 7.320501 2.551362 4.504916 5.751490 5.429499 44 H 4.196406 2.288926 6.091373 3.354742 2.078626 45 H 3.532773 3.809105 6.748721 2.735427 2.036503 46 H 4.195048 4.648387 5.508142 2.566139 5.113193 47 H 3.445448 4.404589 6.596191 3.910432 5.940467 48 H 4.595103 3.503799 4.897243 3.318805 5.240264 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344790 6.324202 0.000000 9 N 8.968235 11.003353 7.624356 0.000000 10 C 1.317314 1.359067 5.620620 9.679088 0.000000 11 C 2.204087 1.315250 5.585577 11.138881 2.084753 12 C 2.426143 3.595909 3.325412 9.942549 3.463159 13 C 3.289147 4.355555 2.954963 9.974275 4.253914 14 C 4.588739 5.855033 2.475425 10.038934 5.689414 15 C 5.697827 6.848640 3.184102 10.375519 6.709020 16 C 4.671102 6.386698 1.298710 8.881522 5.931564 17 C 5.980570 8.012536 2.301881 7.754402 7.296122 18 C 5.149500 7.279622 1.380734 6.857943 6.443162 19 C 8.042793 10.145021 6.484579 1.156607 8.844320 20 C 5.487791 7.721768 2.463364 5.385441 6.688085 21 C 6.400095 8.657642 3.727746 4.825810 7.561216 22 C 7.096780 9.339883 4.870742 3.504414 8.138512 23 C 6.994394 9.175274 5.082222 2.591310 7.925661 24 C 6.163439 8.291201 4.244897 3.508568 7.088965 25 C 5.354229 7.522178 2.866252 4.830108 6.426200 26 C 4.035291 4.310315 4.421674 11.323108 4.634800 27 C 4.397655 4.343950 5.201152 11.523695 4.720537 28 C 5.483268 4.918309 6.549589 12.845042 5.573958 29 C 6.178840 5.427165 7.207823 13.912004 6.274927 30 C 5.927121 5.396162 6.671584 13.755411 6.210121 31 C 4.923222 4.860908 5.338267 12.523470 5.441555 32 H 2.097042 2.149641 6.231659 9.335324 1.080478 33 H 3.231910 2.144166 6.090721 12.101422 3.144947 34 H 3.097225 4.825698 1.979819 8.131782 4.188760 35 H 5.088357 6.133278 3.314784 10.929824 6.140257 36 H 6.853207 8.915532 3.342691 7.703660 8.157463 37 H 6.793220 9.019252 4.065613 5.629772 7.990179 38 H 7.934115 10.162815 5.829620 3.481331 8.947541 39 H 6.406954 8.399689 4.884742 3.489235 7.195446 40 H 4.939695 6.988066 2.515523 5.645366 5.981509 41 H 4.172801 4.360042 4.963713 10.738523 4.484719 42 H 7.122586 6.145864 8.282872 14.917279 7.095979 43 H 6.721947 6.096935 7.418539 14.650041 6.992098 44 H 3.258195 3.982597 4.047710 10.873842 4.127586 45 H 2.496576 4.184045 2.706042 9.111417 3.733005 46 H 5.558096 6.819842 3.003943 9.655271 6.540037 47 H 6.597058 7.853249 3.483012 10.561987 7.675526 48 H 6.056586 6.863727 4.187422 11.335432 6.923902 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334498 1.550799 0.000000 14 C 4.770533 2.548943 1.561376 0.000000 15 C 5.833716 3.914755 2.551585 1.533542 0.000000 16 C 5.428572 2.964200 2.519227 1.504764 2.480708 17 C 7.208602 4.782173 4.815574 3.914737 4.671662 18 C 6.614037 4.348080 4.261785 3.671086 4.357326 19 C 10.191535 8.873439 8.896763 8.913705 9.279558 20 C 7.281322 5.302250 5.264785 4.932397 5.493774 21 C 8.277394 6.342767 6.506338 6.140930 6.780666 22 C 9.124467 7.407562 7.565820 7.335732 7.895854 23 C 9.087022 7.585160 7.594546 7.532242 7.944894 24 C 8.185656 6.738291 6.562718 6.588088 6.884508 25 C 7.236357 5.551598 5.312932 5.228980 5.574954 26 C 3.240395 2.506114 1.523123 2.533790 3.003027 27 C 3.588878 3.563013 2.532739 3.624583 3.675319 28 C 4.245976 4.693985 3.802757 4.770296 4.680466 29 C 4.593822 5.048861 4.341791 5.120549 5.127306 30 C 4.321008 4.365821 3.838951 4.415235 4.667883 31 C 3.654600 3.092139 2.552577 3.115199 3.633717 32 H 3.127004 4.448755 5.181252 6.588321 7.550787 33 H 1.080609 2.864674 3.525257 4.844733 5.852331 34 H 4.228364 2.612880 1.929933 2.537001 3.130281 35 H 4.925141 2.758458 2.164594 1.092145 2.157140 36 H 8.140424 5.745116 5.875941 4.952005 5.670000 37 H 8.551668 6.507026 6.800603 6.305907 7.054920 38 H 9.971367 8.272062 8.529089 8.267971 8.875478 39 H 8.405912 7.187903 6.900348 7.063031 7.226888 40 H 6.670990 5.059712 4.591092 4.600674 4.800001 41 H 3.845429 3.805525 2.729190 3.872214 3.824284 42 H 5.420319 6.093612 5.424310 6.172688 6.096017 43 H 4.995643 5.041199 4.682366 5.083115 5.380575 44 H 2.757668 1.090408 2.183195 2.830081 4.241096 45 H 3.311297 1.089473 2.177593 2.737741 4.172818 46 H 5.962914 4.191637 2.756439 2.160423 1.090824 47 H 6.804437 4.716024 3.505986 2.174095 1.092176 48 H 5.817923 4.242219 2.819475 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611646 5.701356 0.000000 20 C 3.594663 2.534811 1.472624 4.228845 0.000000 21 C 4.717836 3.031813 2.501270 3.717828 1.398058 22 C 5.971166 4.407065 3.771529 2.452553 2.418330 23 C 6.316179 5.201800 4.266668 1.434707 2.794143 24 C 5.532164 4.934317 3.760148 2.454301 2.417465 25 C 4.150513 3.753983 2.484056 3.720369 1.397432 26 C 3.861534 6.242024 5.752543 10.273630 6.754814 27 C 4.881607 7.248102 6.571911 10.538445 7.387213 28 C 6.132601 8.535317 7.922267 11.879571 8.767530 29 C 6.571723 8.977684 8.550296 12.907355 9.545171 30 C 5.856535 8.192240 7.943520 12.700852 9.071466 31 C 4.511847 6.830026 6.585496 11.448778 7.735057 32 H 6.708741 7.883362 6.941334 8.596898 6.968227 33 H 5.715851 7.639383 7.176464 11.125295 7.994705 34 H 2.505675 4.245242 3.222518 7.079028 3.802275 35 H 2.120441 4.264707 4.329259 9.791341 5.697326 36 H 3.491109 1.079132 2.201897 6.600782 2.930568 37 H 4.823592 2.746431 2.724127 4.583338 2.156613 38 H 6.860745 5.074132 4.646182 2.668896 3.401941 39 H 6.173060 5.871996 4.629505 2.672213 3.400688 40 H 3.766194 4.018016 2.680112 4.594711 2.145605 41 H 4.912541 7.164010 6.314250 9.796395 6.944136 42 H 7.637149 10.045075 9.628275 13.928200 10.617634 43 H 6.489901 8.735802 8.628748 13.577595 9.831272 44 H 3.389187 5.145269 4.979009 9.790006 6.073078 45 H 2.551506 3.920304 3.492199 8.027709 4.407999 46 H 2.761950 4.796868 4.202244 8.596160 5.104597 47 H 2.690904 4.480879 4.406201 9.457253 5.600426 48 H 3.434349 5.704174 5.410984 10.255218 6.538559 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019424 9.055881 9.010487 7.906687 6.701303 27 C 8.710601 9.615773 9.373400 8.157547 7.076332 28 C 10.091462 10.999022 10.737171 9.503177 8.444360 29 C 10.829595 11.836183 11.702579 10.525976 9.386834 30 C 10.289403 11.394234 11.422273 10.340483 9.114424 31 C 8.930743 10.057798 10.142670 9.109407 7.852632 32 H 7.748503 8.151295 7.826886 7.044457 6.582915 33 H 9.020303 9.952645 9.971077 9.050983 8.020810 34 H 5.125628 6.001310 5.830364 4.707218 3.532697 35 H 6.794500 8.060671 8.386912 7.530286 6.158576 36 H 2.929821 4.248300 5.263260 5.269914 4.273330 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146707 1.083867 2.151699 3.398587 3.866357 39 H 3.864562 3.398807 2.151046 1.083879 2.146604 40 H 3.387750 3.865442 3.390615 2.142933 1.082932 41 H 8.287165 9.077880 8.702665 7.432997 6.453038 42 H 11.907888 12.903883 12.742998 11.547178 10.429434 43 H 10.999883 12.156938 12.270444 11.237316 9.979040 44 H 7.031615 8.173746 8.474204 7.697791 6.475996 45 H 5.349071 6.434974 6.719200 5.995946 4.816108 46 H 6.457710 7.444863 7.324593 6.168850 4.938838 47 H 6.796280 7.952867 8.107303 7.141761 5.829105 48 H 7.839942 8.942187 8.942965 7.832061 6.550482 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611084 5.565225 6.393835 7.183364 7.219591 33 H 3.042762 3.466339 3.851897 3.895589 3.512716 34 H 3.200701 3.615454 4.999270 5.878893 5.635984 35 H 2.748392 4.026714 4.977720 5.028599 4.074113 36 H 7.296499 8.323289 9.605073 10.016844 9.187267 37 H 8.320017 9.150087 10.514268 11.136917 10.472965 38 H 10.033019 10.637639 12.021224 12.827323 12.339097 39 H 8.129630 8.196824 9.492673 10.610097 10.565897 40 H 5.882784 6.142700 7.491839 8.486122 8.306151 41 H 2.144379 1.081200 2.145029 3.400279 3.866459 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716114 3.950516 4.873483 4.922901 3.996110 45 H 3.453903 4.477312 5.691408 6.104953 5.400441 46 H 3.319546 3.663756 4.763785 5.475633 5.252270 47 H 4.012875 4.735691 5.661607 5.993374 5.440164 48 H 2.672647 3.195704 3.950229 4.277158 3.896931 31 32 33 34 35 31 C 0.000000 32 H 6.483928 0.000000 33 H 3.058023 4.158281 0.000000 34 H 4.434145 4.814102 4.817062 0.000000 35 H 2.805571 7.113617 4.799774 3.531284 0.000000 36 H 7.828616 8.693477 8.580089 5.281674 5.211907 37 H 9.094945 8.248303 9.230085 5.663457 6.806628 38 H 10.988978 8.918112 10.804201 7.026523 8.930654 39 H 9.408749 7.054819 9.294757 4.979335 8.067562 40 H 7.100174 6.208522 7.413959 2.736067 5.613547 41 H 3.363486 5.185955 4.004678 3.177900 4.516096 42 H 3.384171 7.961035 4.658009 6.930640 6.036839 43 H 2.129966 8.021356 4.066503 6.552395 4.538959 44 H 2.769758 5.161919 2.731056 3.613373 2.597060 45 H 4.082220 4.579208 3.808978 2.518544 3.043969 46 H 4.256895 7.273122 6.134728 2.689263 3.057134 47 H 4.448003 8.510530 6.798317 3.945981 2.525973 48 H 3.098756 7.810724 5.669996 3.788974 2.475723 36 37 38 39 40 36 H 0.000000 37 H 2.316703 0.000000 38 H 4.714122 2.460132 0.000000 39 H 6.282427 4.948540 4.291517 0.000000 40 H 4.739768 4.288342 4.949276 2.474888 0.000000 41 H 8.239560 8.838562 10.122314 7.367852 5.472365 42 H 11.080171 12.219794 13.899451 11.591220 9.509631 43 H 9.681045 11.097952 13.068789 11.517194 9.215165 44 H 6.043327 7.053023 8.983032 8.205645 6.031938 45 H 4.831171 5.465750 7.258937 6.560873 4.499877 46 H 5.806008 6.889758 8.470737 6.395676 4.056861 47 H 5.370626 6.979096 8.883901 7.560687 5.167538 48 H 6.700209 8.116086 9.932194 8.098399 5.710661 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532340 0.000000 44 H 4.441461 5.919382 4.469396 0.000000 45 H 4.560383 7.160311 6.041325 1.774007 0.000000 46 H 3.499757 6.436988 6.087594 4.752844 4.375518 47 H 4.900835 6.914259 6.022182 4.939786 4.826475 48 H 3.547591 5.178795 4.598592 4.434790 4.737026 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338055 0.0735403 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1360677583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0949611595 Hartrees. 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-44707.chk" B after Tr= 0.000020 -0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000146 -0.000000407 -0.000000191 2 9 0.000000045 -0.000000227 -0.000000052 3 9 0.000000279 0.000000325 0.000000234 4 8 0.000000277 0.000000015 0.000000036 5 7 -0.000000199 -0.000000210 -0.000000215 6 7 -0.000000125 0.000000208 0.000000463 7 7 -0.000000365 0.000000204 0.000000254 8 7 0.000000146 -0.000000194 -0.000000188 9 7 -0.000000141 0.000000033 0.000000111 10 6 -0.000000227 0.000000257 0.000000362 11 6 -0.000000150 0.000000366 0.000000227 12 6 -0.000000285 0.000000029 -0.000000082 13 6 -0.000000030 -0.000000123 -0.000000051 14 6 0.000000205 -0.000000133 0.000000026 15 6 0.000000368 -0.000000071 -0.000000189 16 6 0.000000072 -0.000000038 0.000000005 17 6 0.000000171 -0.000000248 -0.000000307 18 6 -0.000000338 -0.000000144 -0.000000109 19 6 -0.000000019 0.000000078 0.000000295 20 6 -0.000000014 -0.000000065 -0.000000166 21 6 -0.000000161 -0.000000071 -0.000000258 22 6 -0.000000379 -0.000000087 0.000000027 23 6 -0.000000085 -0.000000043 -0.000000025 24 6 -0.000000037 0.000000129 -0.000000090 25 6 -0.000000149 -0.000000050 0.000000065 26 6 -0.000000019 0.000000284 0.000000108 27 6 0.000000223 0.000000177 0.000000060 28 6 0.000000296 0.000000217 -0.000000063 29 6 0.000000152 0.000000186 0.000000131 30 6 0.000000298 0.000000038 -0.000000071 31 6 0.000000077 0.000000056 -0.000000098 32 1 -0.000000335 0.000000335 0.000000390 33 1 -0.000000153 0.000000049 0.000000171 34 1 0.000000004 0.000000053 0.000000149 35 1 -0.000000001 -0.000000176 -0.000000246 36 1 -0.000000123 -0.000000353 -0.000000280 37 1 -0.000000324 -0.000000298 -0.000000183 38 1 -0.000000304 -0.000000219 -0.000000011 39 1 0.000000094 0.000000184 0.000000147 40 1 0.000000103 0.000000095 0.000000054 41 1 0.000000298 0.000000177 0.000000121 42 1 0.000000309 0.000000143 0.000000092 43 1 0.000000129 -0.000000060 -0.000000050 44 1 -0.000000178 -0.000000100 -0.000000097 45 1 -0.000000252 -0.000000136 0.000000056 46 1 0.000000319 -0.000000024 -0.000000154 47 1 0.000000331 -0.000000104 -0.000000240 48 1 0.000000346 -0.000000059 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000463 RMS 0.000000196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000081 Search for a local minimum. Step number 58 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 DE= -1.00D-11 DEPred=-5.83D-12 R= 1.72D+00 Trust test= 1.72D+00 RLast= 3.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00018 0.00253 0.00297 0.00346 0.00431 Eigenvalues --- 0.00798 0.00872 0.01037 0.01340 0.01539 Eigenvalues --- 0.01766 0.01835 0.01881 0.02011 0.02050 Eigenvalues --- 0.02098 0.02132 0.02172 0.02192 0.02206 Eigenvalues --- 0.02220 0.02232 0.02252 0.02256 0.02281 Eigenvalues --- 0.02289 0.02296 0.02306 0.02371 0.02538 Eigenvalues --- 0.02596 0.03323 0.03744 0.04175 0.04641 Eigenvalues --- 0.05048 0.05235 0.05503 0.05558 0.05591 Eigenvalues --- 0.05659 0.05871 0.06403 0.06575 0.07017 Eigenvalues --- 0.07845 0.08073 0.08333 0.09538 0.11287 Eigenvalues --- 0.13756 0.14588 0.15021 0.15529 0.15803 Eigenvalues --- 0.15860 0.15897 0.15952 0.15987 0.16002 Eigenvalues --- 0.16010 0.16024 0.16050 0.16844 0.17525 Eigenvalues --- 0.18308 0.19712 0.20690 0.21264 0.21947 Eigenvalues --- 0.22041 0.22388 0.22618 0.22875 0.23145 Eigenvalues --- 0.23204 0.23548 0.24072 0.24327 0.24480 Eigenvalues --- 0.24879 0.25239 0.25438 0.25785 0.26350 Eigenvalues --- 0.26962 0.27338 0.28913 0.29811 0.30405 Eigenvalues --- 0.31883 0.32613 0.34296 0.34381 0.34615 Eigenvalues --- 0.34675 0.34861 0.35112 0.35439 0.35494 Eigenvalues --- 0.35546 0.35574 0.35588 0.35636 0.35710 Eigenvalues --- 0.35777 0.36090 0.36302 0.37057 0.37733 Eigenvalues --- 0.39048 0.39933 0.40163 0.41465 0.42360 Eigenvalues --- 0.44011 0.44488 0.45355 0.45427 0.45935 Eigenvalues --- 0.46349 0.46827 0.47387 0.47649 0.47835 Eigenvalues --- 0.48252 0.48764 0.49275 0.49907 0.50546 Eigenvalues --- 0.53018 0.53112 0.54455 0.56141 0.56821 Eigenvalues --- 0.64388 0.65979 1.31017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 RFO step: Lambda=-7.74275947D-12. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83332346D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 -0.00001 -0.00001 3.28310 R2 3.25236 -0.00000 0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 -0.00000 0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 -0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65095 0.00000 0.00000 -0.00000 -0.00000 2.65094 R6 1.84004 0.00000 0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 0.00000 0.00000 0.00000 0.00000 2.55414 R8 2.54570 0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 0.00000 0.00000 0.00001 0.00001 2.72667 R10 2.48936 0.00000 0.00000 0.00000 0.00000 2.48937 R11 2.56827 0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 -0.00000 0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 -0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 -0.00000 0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 0.00000 -0.00001 -0.00001 2.04205 R18 2.93059 -0.00000 0.00000 -0.00000 -0.00000 2.93058 R19 2.06057 0.00000 0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 0.00000 0.00000 -0.00000 -0.00000 2.05880 R21 2.95057 -0.00000 0.00000 0.00001 0.00001 2.95058 R22 2.87829 0.00000 0.00000 0.00000 0.00000 2.87829 R23 2.89797 -0.00000 0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 -0.00000 0.00000 0.00001 0.00001 2.84360 R25 2.06385 0.00000 0.00000 -0.00000 -0.00000 2.06385 R26 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 -0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 -0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 -0.00000 0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 -0.00000 0.00000 0.00000 0.00000 2.03927 R31 2.78286 -0.00000 0.00000 -0.00000 -0.00000 2.78285 R32 2.71120 0.00000 0.00000 0.00000 0.00000 2.71120 R33 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R34 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 0.00000 0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63929 0.00000 0.00000 0.00000 0.00000 2.63929 R40 2.61617 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 0.00000 0.00000 -0.00000 -0.00000 2.04824 R42 2.04644 -0.00000 0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 0.00000 0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 -0.00000 0.00000 0.00000 0.00000 2.63054 R45 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R46 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R47 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 -0.00000 0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R51 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 -0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.87129 -0.00000 0.00000 0.00001 0.00001 1.87130 A3 1.91139 -0.00000 0.00000 0.00000 0.00000 1.91139 A4 2.10248 0.00000 0.00000 -0.00000 -0.00000 2.10248 A5 2.26616 -0.00000 0.00000 0.00000 0.00000 2.26616 A6 1.78736 -0.00000 0.00000 -0.00000 -0.00000 1.78736 A7 1.78766 0.00000 0.00000 0.00000 0.00000 1.78767 A8 1.96260 -0.00000 0.00000 0.00000 0.00000 1.96260 A9 2.00995 -0.00000 0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A11 2.14956 -0.00000 0.00000 -0.00000 -0.00000 2.14956 A12 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A13 2.14303 -0.00000 0.00000 0.00000 0.00000 2.14303 A14 2.21180 0.00000 0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 0.00000 0.00000 -0.00000 -0.00000 1.95291 A16 1.91093 -0.00000 0.00000 0.00001 0.00001 1.91094 A17 1.85398 -0.00000 0.00000 -0.00001 -0.00001 1.85397 A18 1.92479 -0.00000 0.00000 -0.00000 -0.00000 1.92479 A19 1.91805 0.00000 0.00000 0.00001 0.00001 1.91807 A20 1.90135 0.00000 0.00000 -0.00000 -0.00000 1.90135 A21 1.91807 0.00000 0.00000 0.00000 0.00000 1.91807 A22 1.92542 -0.00000 0.00000 -0.00000 -0.00000 1.92542 A23 1.86601 0.00000 0.00000 0.00001 0.00001 1.86602 A24 1.91940 -0.00000 0.00000 -0.00001 -0.00001 1.91940 A25 1.90637 -0.00000 0.00000 0.00000 0.00000 1.90638 A26 1.92782 -0.00000 0.00000 -0.00001 -0.00001 1.92782 A27 1.93838 -0.00000 0.00000 -0.00001 -0.00001 1.93837 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88523 -0.00000 0.00000 0.00000 0.00000 1.88523 A30 1.91050 -0.00000 0.00000 -0.00000 -0.00000 1.91050 A31 1.90815 0.00000 0.00000 -0.00001 -0.00001 1.90814 A32 1.89248 0.00000 0.00000 0.00001 0.00001 1.89249 A33 1.91398 0.00000 0.00000 0.00001 0.00001 1.91399 A34 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A35 1.93000 0.00000 0.00000 -0.00001 -0.00001 1.92999 A36 1.90149 0.00000 0.00000 0.00000 0.00000 1.90150 A37 1.89358 -0.00000 0.00000 -0.00000 -0.00000 1.89358 A38 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A39 1.98376 0.00000 0.00000 -0.00000 -0.00000 1.98376 A40 2.13780 0.00000 0.00000 0.00001 0.00001 2.13781 A41 2.16148 -0.00000 0.00000 -0.00001 -0.00001 2.16148 A42 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A43 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A44 2.23918 -0.00000 0.00000 0.00000 0.00000 2.23918 A45 1.98987 0.00000 0.00000 -0.00000 -0.00000 1.98987 A46 2.08302 -0.00000 0.00000 0.00000 0.00000 2.08303 A47 2.21023 -0.00000 0.00000 -0.00000 -0.00000 2.21022 A48 2.11537 -0.00000 0.00000 -0.00000 -0.00000 2.11537 A49 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A50 2.07588 0.00000 0.00000 -0.00000 -0.00000 2.07588 A51 2.10804 0.00000 0.00000 0.00000 0.00000 2.10804 A52 2.09622 -0.00000 0.00000 0.00000 0.00000 2.09622 A53 2.07874 0.00000 0.00000 -0.00000 -0.00000 2.07873 A54 2.09142 -0.00000 0.00000 -0.00000 -0.00000 2.09142 A55 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A56 2.08960 0.00000 0.00000 0.00000 0.00000 2.08960 A57 2.09402 0.00000 0.00000 -0.00000 -0.00000 2.09402 A58 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09751 A59 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A60 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A61 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A62 2.10055 0.00000 0.00000 0.00000 0.00000 2.10055 A63 2.10640 0.00000 0.00000 0.00000 0.00000 2.10640 A64 2.08099 -0.00000 0.00000 0.00000 0.00000 2.08100 A65 2.09578 -0.00000 0.00000 -0.00000 -0.00000 2.09578 A66 2.10508 0.00000 0.00000 0.00000 0.00000 2.10508 A67 2.13234 -0.00000 0.00000 0.00000 0.00000 2.13234 A68 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 A69 2.09118 -0.00000 0.00000 0.00000 0.00000 2.09118 A70 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10194 -0.00000 0.00000 -0.00000 -0.00000 2.10194 A72 2.07174 -0.00000 0.00000 -0.00000 -0.00000 2.07174 A73 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A74 2.13734 -0.00000 0.00000 0.00000 0.00000 2.13734 A75 2.06441 0.00000 0.00000 -0.00000 -0.00000 2.06441 A76 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A77 2.12621 0.00000 0.00000 0.00000 0.00000 2.12621 A78 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A79 2.12719 0.00000 0.00000 0.00000 0.00000 2.12719 A80 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A81 2.07980 -0.00000 0.00000 -0.00000 -0.00000 2.07980 A82 2.05327 0.00000 0.00000 -0.00000 -0.00000 2.05326 A83 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A84 3.13950 0.00000 0.00000 -0.00001 -0.00001 3.13949 A85 3.14453 0.00000 0.00000 -0.00001 -0.00001 3.14452 D1 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D2 3.12333 -0.00000 0.00000 -0.00000 -0.00000 3.12333 D3 0.00786 -0.00000 0.00000 -0.00000 -0.00000 0.00785 D4 -3.11157 0.00000 0.00000 -0.00000 -0.00000 -3.11158 D5 1.15828 0.00000 0.00000 0.00002 0.00002 1.15829 D6 -0.96101 -0.00000 0.00000 0.00002 0.00002 -0.96098 D7 -3.05787 -0.00000 0.00000 0.00003 0.00003 -3.05784 D8 0.00897 -0.00000 0.00000 -0.00000 -0.00000 0.00897 D9 3.07334 0.00000 0.00000 -0.00000 -0.00000 3.07334 D10 -0.01112 0.00000 0.00000 0.00000 0.00000 -0.01112 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0.00001 -1.05051 D48 -0.03146 0.00000 0.00000 0.00001 0.00001 -0.03145 D49 -3.13955 -0.00000 0.00000 0.00001 0.00001 -3.13954 D50 2.04318 0.00000 0.00000 0.00002 0.00002 2.04321 D51 -1.06490 0.00000 0.00000 0.00002 0.00002 -1.06488 D52 -2.12678 0.00000 0.00000 0.00001 0.00001 -2.12677 D53 1.04832 -0.00000 0.00000 0.00001 0.00001 1.04832 D54 0.99090 0.00000 0.00000 0.00005 0.00005 0.99096 D55 3.08910 0.00000 0.00000 0.00006 0.00006 3.08915 D56 -1.09656 0.00000 0.00000 0.00006 0.00006 -1.09650 D57 -1.14297 -0.00000 0.00000 0.00005 0.00005 -1.14292 D58 0.95522 -0.00000 0.00000 0.00006 0.00006 0.95528 D59 3.05275 -0.00000 0.00000 0.00006 0.00006 3.05280 D60 3.06954 -0.00000 0.00000 0.00005 0.00005 3.06959 D61 -1.11546 -0.00000 0.00000 0.00005 0.00005 -1.11540 D62 0.98207 -0.00000 0.00000 0.00005 0.00005 0.98212 D63 2.39220 0.00000 0.00000 -0.00001 -0.00001 2.39219 D64 -0.76856 -0.00000 0.00000 -0.00001 -0.00001 -0.76857 D65 -1.75108 0.00000 0.00000 -0.00002 -0.00002 -1.75110 D66 1.37135 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0.00000 -3.13739 D85 0.00666 0.00000 0.00000 0.00000 0.00000 0.00666 D86 3.13845 0.00000 0.00000 0.00001 0.00001 3.13846 D87 -3.11429 -0.00000 0.00000 -0.00000 -0.00000 -3.11430 D88 0.01750 -0.00000 0.00000 0.00000 0.00000 0.01750 D89 3.14112 0.00000 0.00000 0.00001 0.00001 3.14113 D90 0.00251 -0.00000 0.00000 0.00001 0.00001 0.00251 D91 0.00926 -0.00000 0.00000 0.00000 0.00000 0.00926 D92 -3.12936 -0.00000 0.00000 0.00000 0.00000 -3.12935 D93 3.13895 -0.00000 0.00000 -0.00001 -0.00001 3.13895 D94 -0.00106 -0.00000 0.00000 -0.00001 -0.00001 -0.00107 D95 -0.00562 -0.00000 0.00000 -0.00000 -0.00000 -0.00563 D96 3.13755 -0.00000 0.00000 -0.00001 -0.00001 3.13754 D97 -0.00039 0.00000 0.00000 -0.00001 -0.00001 -0.00039 D98 -3.13678 0.00000 0.00000 0.00000 0.00000 -3.13677 D99 3.13962 0.00000 0.00000 -0.00000 -0.00000 3.13961 D100 0.00323 -0.00000 0.00000 0.00001 0.00001 0.00323 D101 -3.11103 -0.00000 0.00000 0.00001 0.00001 -3.11103 D102 0.01924 -0.00000 0.00000 -0.00000 -0.00000 0.01924 D103 -0.00133 -0.00000 0.00000 0.00001 0.00001 -0.00132 D104 3.12895 0.00000 0.00000 0.00000 0.00000 3.12895 D105 -0.02424 0.00000 0.00000 -0.00001 -0.00001 -0.02425 D106 3.10847 0.00000 0.00000 -0.00001 -0.00001 3.10847 D107 -3.13342 -0.00000 0.00000 -0.00002 -0.00002 -3.13343 D108 -0.00070 -0.00000 0.00000 -0.00001 -0.00001 -0.00071 D109 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D110 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D111 0.01220 -0.00000 0.00000 0.00001 0.00001 0.01221 D112 -3.12774 -0.00000 0.00000 0.00000 0.00000 -3.12773 D113 -3.14142 -0.00000 0.00000 -0.00001 -0.00001 -3.14142 D114 -0.00177 -0.00000 0.00000 -0.00001 -0.00001 -0.00178 D115 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D116 3.13816 0.00000 0.00000 -0.00000 -0.00000 3.13816 D117 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D118 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D121 3.13450 0.00000 0.00000 0.00001 0.00001 3.13451 D122 0.00165 0.00000 0.00000 0.00001 0.00001 0.00166 D123 -0.00727 0.00000 0.00000 0.00001 0.00001 -0.00726 D124 -3.14012 -0.00000 0.00000 0.00001 0.00001 -3.14011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.296535D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003714 7.876354 6.631034 2 9 0 -2.037054 10.798933 2.859972 3 9 0 2.342070 9.517124 -0.057513 4 8 0 1.068461 8.394077 4.422462 5 7 0 1.132471 11.116207 5.112572 6 7 0 2.111624 10.809846 5.992463 7 7 0 2.806282 12.410139 4.556742 8 7 0 -0.505548 7.375476 6.475046 9 7 0 3.789879 4.382487 12.017821 10 6 0 3.088036 11.611818 5.619928 11 6 0 1.571592 12.064977 4.263006 12 6 0 -0.112559 10.386979 5.120465 13 6 0 -0.073876 9.166398 4.164609 14 6 0 -1.363273 8.304976 4.347121 15 6 0 -1.347141 7.085086 3.417952 16 6 0 -1.492502 7.846400 5.774471 17 6 0 -2.215653 7.206312 8.006571 18 6 0 -0.890159 7.013029 7.750637 19 6 0 3.003250 4.831709 11.298686 20 6 0 0.112438 6.461168 8.677388 21 6 0 -0.129327 6.399334 10.052993 22 6 0 0.812292 5.864549 10.914030 23 6 0 2.024264 5.386411 10.408586 24 6 0 2.280219 5.453514 9.037227 25 6 0 1.330398 5.986966 8.182902 26 6 0 0.038767 9.658135 2.727453 27 6 0 1.155005 9.346402 1.957296 28 6 0 1.257122 9.832181 0.665157 29 6 0 0.283160 10.631418 0.093072 30 6 0 -0.835679 10.950772 0.852023 31 6 0 -0.934602 10.461758 2.140539 32 1 0 4.037278 11.627717 6.135799 33 1 0 0.962233 12.462357 3.463959 34 1 0 0.964583 8.014235 5.312989 35 1 0 -2.224892 8.931407 4.106337 36 1 0 -2.763535 6.975208 8.907096 37 1 0 -1.054933 6.790224 10.460630 38 1 0 0.620332 5.821978 11.979914 39 1 0 3.222357 5.085602 8.647597 40 1 0 1.524242 6.036196 7.118600 41 1 0 1.941996 8.734714 2.376198 42 1 0 0.407190 10.991365 -0.920785 43 1 0 -1.632950 11.572154 0.462423 44 1 0 -0.928093 11.056583 4.845660 45 1 0 -0.261671 10.050358 6.145844 46 1 0 -0.449537 6.493823 3.603987 47 1 0 -2.225764 6.459133 3.588400 48 1 0 -1.344439 7.399021 2.372606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867937 0.000000 3 F 8.718153 5.415854 0.000000 4 O 4.661377 4.227166 4.790981 0.000000 5 N 5.469040 3.901379 5.545266 2.808974 0.000000 6 N 5.931259 5.198476 6.190836 3.064152 1.351594 7 N 7.655975 5.378933 5.465929 4.377991 2.187431 8 N 2.552654 5.209062 7.441096 2.779955 4.304939 9 N 9.347593 12.609129 13.201301 9.010463 10.004363 10 C 7.217025 5.877473 6.097340 3.983273 2.080211 11 C 6.639695 4.073536 5.074650 3.708648 1.347128 12 C 4.116289 2.997202 5.795973 2.419436 1.442890 13 C 4.041214 2.867284 4.877102 1.402819 2.481060 14 C 2.844472 2.980841 5.882148 2.434532 3.836362 15 C 3.700572 3.818375 5.621738 2.925343 5.026942 16 C 1.737342 4.184292 7.176859 2.947272 4.245024 17 C 1.721074 6.279037 9.546839 5.004201 5.905289 18 C 2.542824 6.290234 8.813910 4.101247 5.280765 19 C 8.193928 11.498884 12.302583 7.982251 9.014585 20 C 3.987570 7.568279 9.518856 4.770169 5.951283 21 C 4.706749 8.644967 10.865116 6.092337 6.946134 22 C 6.078924 9.865839 11.664317 6.971699 7.831943 23 C 6.763895 10.137617 11.256244 6.767075 7.853256 24 C 6.291253 9.239634 9.961479 5.604581 6.984722 25 C 4.976204 7.926434 9.021637 4.472550 5.981238 26 C 5.260169 2.372344 3.616783 2.351843 3.001825 27 C 6.426492 3.621313 2.344723 2.644136 3.617800 28 C 7.587599 4.074729 1.341128 4.027540 4.630740 29 C 7.819134 3.614856 2.345941 4.936194 5.113876 30 C 6.895606 2.344827 3.602872 4.786488 4.696089 31 C 5.579434 1.358923 4.057135 3.673519 3.678868 32 H 7.993344 6.950931 6.759101 4.712305 3.121946 33 H 6.840360 3.482457 4.793654 4.181018 2.135188 34 H 4.183734 4.773014 5.744427 0.973709 3.112970 35 H 2.844959 2.253079 6.207887 3.351840 4.130102 36 H 2.459717 7.191409 10.625100 6.067068 6.835579 37 H 4.432069 8.648949 11.384505 6.598531 7.218074 38 H 6.779726 10.724044 12.708979 7.995723 8.686284 39 H 7.114688 9.685049 9.807765 5.782477 7.296042 40 H 4.911851 7.314534 8.017624 3.610609 5.475778 41 H 6.580309 4.508645 2.587503 2.250844 3.716797 42 H 8.852544 4.506160 2.581159 5.977749 6.078077 43 H 7.320498 2.551355 4.504915 5.751496 5.429486 44 H 4.196382 2.288916 6.091388 3.354737 2.078634 45 H 3.532776 3.809108 6.748736 2.735427 2.036496 46 H 4.195024 4.648413 5.508175 2.566162 5.113219 47 H 3.445481 4.404553 6.596143 3.910446 5.940469 48 H 4.595133 3.503804 4.897161 3.318755 5.240225 6 7 8 9 10 6 N 0.000000 7 N 2.259376 0.000000 8 N 4.344810 6.324234 0.000000 9 N 8.968413 11.003561 7.624371 0.000000 10 C 1.317316 1.359068 5.620646 9.679300 0.000000 11 C 2.204089 1.315248 5.585611 11.139058 2.084752 12 C 2.426146 3.595913 3.325429 9.942659 3.463163 13 C 3.289130 4.355563 2.954972 9.974334 4.253906 14 C 4.588729 5.855040 2.475425 10.038951 5.689411 15 C 5.697807 6.848647 3.184090 10.375489 6.709009 16 C 4.671109 6.386715 1.298711 8.881535 5.931575 17 C 5.980586 8.012550 2.301879 7.754388 7.296140 18 C 5.149534 7.279659 1.380734 6.857942 6.443199 19 C 8.042955 10.145206 6.484591 1.156607 8.844510 20 C 5.487856 7.721837 2.463367 5.385442 6.688157 21 C 6.400186 8.657733 3.727748 4.825806 7.561314 22 C 7.096904 9.340013 4.870748 3.504410 8.138650 23 C 6.994529 9.175423 5.082231 2.591312 7.925816 24 C 6.163547 8.291328 4.244904 3.508577 7.089091 25 C 5.354298 7.522261 2.866258 4.830114 6.426281 26 C 4.035277 4.310332 4.421681 11.323173 4.634796 27 C 4.397653 4.343998 5.201158 11.523766 4.720550 28 C 5.483264 4.918353 6.549595 12.845116 5.573967 29 C 6.178829 5.427186 7.207829 13.912076 6.274922 30 C 5.927105 5.396163 6.671589 13.755479 6.210108 31 C 4.923208 4.860909 5.338274 12.523536 5.441544 32 H 2.097046 2.149641 6.231686 9.335563 1.080480 33 H 3.231907 2.144159 6.090762 12.101589 3.144942 34 H 3.097230 4.825737 1.979816 8.131830 4.188779 35 H 5.088357 6.133283 3.314791 10.929854 6.140258 36 H 6.853226 8.915543 3.342691 7.703638 8.157481 37 H 6.793303 9.019330 4.065615 5.629764 7.990266 38 H 7.934252 10.162958 5.829626 3.481322 8.947694 39 H 6.407062 8.399825 4.884750 3.489249 7.195576 40 H 4.939731 6.988125 2.515528 5.645373 5.981557 41 H 4.172807 4.360105 4.963724 10.738596 4.484743 42 H 7.122573 6.145883 8.282877 14.917352 7.095973 43 H 6.721926 6.096921 7.418542 14.650106 6.992077 44 H 3.258208 3.982605 4.047715 10.873947 4.127599 45 H 2.496573 4.184034 2.706075 9.111528 3.732999 46 H 5.558095 6.819889 3.003902 9.655206 6.540055 47 H 6.597057 7.853257 3.483038 10.561987 7.675529 48 H 6.056522 6.863690 4.187398 11.335381 6.923842 11 12 13 14 15 11 C 0.000000 12 C 2.527306 0.000000 13 C 3.334517 1.550798 0.000000 14 C 4.770547 2.548938 1.561379 0.000000 15 C 5.833733 3.914747 2.551581 1.533541 0.000000 16 C 5.428590 2.964205 2.519236 1.504766 2.480708 17 C 7.208615 4.782181 4.815580 3.914740 4.671663 18 C 6.614073 4.348103 4.261796 3.671088 4.357314 19 C 10.191693 8.873540 8.896813 8.913718 9.279525 20 C 7.281385 5.302293 5.264803 4.932399 5.493752 21 C 8.277474 6.342825 6.506364 6.140934 6.780641 22 C 9.124580 7.407639 7.565856 7.335739 7.895825 23 C 9.087151 7.585244 7.594587 7.532251 7.944862 24 C 8.185767 6.738360 6.562749 6.588093 6.884477 25 C 7.236434 5.551645 5.312951 5.228982 5.574929 26 C 3.240427 2.506117 1.523126 2.533788 3.003017 27 C 3.588940 3.563026 2.532742 3.624576 3.675296 28 C 4.246031 4.693995 3.802760 4.770291 4.680448 29 C 4.593854 5.048863 4.341794 5.120547 5.127297 30 C 4.321019 4.365817 3.838953 4.415235 4.667881 31 C 3.654611 3.092136 2.552581 3.115200 3.633716 32 H 3.127005 4.448761 5.181242 6.588318 7.550772 33 H 1.080604 2.864679 3.525306 4.844768 5.852382 34 H 4.228408 2.612894 1.929936 2.536996 3.130264 35 H 4.925149 2.758459 2.164598 1.092144 2.157133 36 H 8.140433 5.745122 5.875947 4.952008 5.670004 37 H 8.551737 6.507079 6.800629 6.305913 7.054902 38 H 9.971489 8.272146 8.529130 8.267980 8.875449 39 H 8.406030 7.187971 6.900379 7.063036 7.226855 40 H 6.671046 5.059740 4.591101 4.600674 4.799979 41 H 3.845503 3.805546 2.729196 3.872211 3.824258 42 H 5.420348 6.093614 5.424313 6.172686 6.096010 43 H 4.995637 5.041189 4.682366 5.083115 5.380578 44 H 2.757675 1.090406 2.183189 2.830065 4.241078 45 H 3.311287 1.089472 2.177600 2.737753 4.172827 46 H 5.962971 4.191649 2.756461 2.160425 1.090822 47 H 6.804447 4.716019 3.505984 2.174094 1.092176 48 H 5.817903 4.242187 2.819438 2.172514 1.091472 16 17 18 19 20 16 C 0.000000 17 C 2.432062 0.000000 18 C 2.227679 1.363743 0.000000 19 C 7.734151 6.611635 5.701355 0.000000 20 C 3.594666 2.534807 1.472623 4.228846 0.000000 21 C 4.717837 3.031801 2.501266 3.717827 1.398057 22 C 5.971170 4.407052 3.771525 2.452553 2.418330 23 C 6.316186 5.201790 4.266667 1.434708 2.794142 24 C 5.532170 4.934311 3.760146 2.454305 2.417463 25 C 4.150518 3.753982 2.484056 3.720372 1.397430 26 C 3.861540 6.242029 5.752553 10.273684 6.754831 27 C 4.881611 7.248106 6.571919 10.538502 7.387229 28 C 6.132605 8.535321 7.922275 11.879630 8.767546 29 C 6.571727 8.977687 8.550305 12.907413 9.545187 30 C 5.856538 8.192243 7.943529 12.700908 9.071482 31 C 4.511853 6.830033 6.585507 11.448834 7.735076 32 H 6.708754 7.883385 6.941375 8.597112 6.968305 33 H 5.715878 7.639391 7.176499 11.125444 7.994765 34 H 2.505674 4.245235 3.222516 7.079068 3.802282 35 H 2.120450 4.264722 4.329273 9.791367 5.697341 36 H 3.491108 1.079133 2.201900 6.600765 2.930567 37 H 4.823594 2.746418 2.724125 4.583336 2.156614 38 H 6.860748 5.074116 4.646178 2.668896 3.401940 39 H 6.173067 5.871992 4.629504 2.672217 3.400686 40 H 3.766200 4.018019 2.680113 4.594712 2.145603 41 H 4.912550 7.164019 6.314261 9.796454 6.944155 42 H 7.637152 10.045079 9.628283 13.928258 10.617650 43 H 6.489902 8.735804 8.628755 13.577649 9.831287 44 H 3.389178 5.145266 4.979022 9.790101 6.073112 45 H 2.551528 3.920325 3.492238 8.027814 4.408056 46 H 2.761928 4.796828 4.202193 8.596090 5.104535 47 H 2.690928 4.480917 4.406229 9.457252 5.600446 48 H 3.434350 5.704183 5.410968 10.255164 6.538527 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406328 1.397485 0.000000 24 C 2.780695 2.417881 1.396654 0.000000 25 C 2.407921 2.782531 2.407444 1.384414 0.000000 26 C 8.019449 9.055919 9.010529 7.906718 6.701322 27 C 8.710627 9.615811 9.373444 8.157580 7.076351 28 C 10.091488 10.999062 10.737215 9.503210 8.444378 29 C 10.829621 11.836222 11.702623 10.526008 9.386852 30 C 10.289429 11.394272 11.422315 10.340514 9.114441 31 C 8.930772 10.057839 10.142714 9.109440 7.852652 32 H 7.748612 8.151449 7.827058 7.044596 6.583000 33 H 9.020373 9.952744 9.971198 9.051094 8.020889 34 H 5.125639 6.001333 5.830394 4.707243 3.532710 35 H 6.794519 8.060694 8.386934 7.530301 6.158587 36 H 2.929805 4.248280 5.263246 5.269908 4.273332 37 H 1.084301 2.132832 3.384502 3.864726 3.394565 38 H 2.146708 1.083868 2.151701 3.398588 3.866357 39 H 3.864559 3.398807 2.151045 1.083879 2.146604 40 H 3.387746 3.865440 3.390613 2.142930 1.082930 41 H 8.287193 9.077921 8.702711 7.433033 6.453060 42 H 11.907913 12.903922 12.743041 11.547209 10.429451 43 H 10.999908 12.156975 12.270485 11.237344 9.979055 44 H 7.031665 8.173817 8.474280 7.697850 6.476032 45 H 5.349140 6.435060 6.719291 5.996022 4.816165 46 H 6.457642 7.444792 7.324523 6.168785 4.938779 47 H 6.796292 7.952872 8.107306 7.141769 5.829124 48 H 7.839911 8.942148 8.942915 7.832006 6.550434 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401612 1.384208 0.000000 29 C 2.819037 2.426255 1.383714 0.000000 30 C 2.439837 2.785400 2.380332 1.389170 0.000000 31 C 1.392023 2.375722 2.716021 2.388273 1.381735 32 H 5.611075 5.565229 6.393836 7.183353 7.219574 33 H 3.042843 3.466464 3.852023 3.895684 3.512775 34 H 3.200709 3.615467 4.999284 5.878904 5.635992 35 H 2.748383 4.026699 4.977704 5.028584 4.074102 36 H 7.296504 8.323294 9.605078 10.016847 9.187270 37 H 8.320043 9.150112 10.514294 11.136944 10.472992 38 H 10.033063 10.637683 12.021270 12.827369 12.339143 39 H 8.129662 8.196858 9.492708 10.610130 10.565929 40 H 5.882792 6.142707 7.491847 8.486129 8.306158 41 H 2.144380 1.081201 2.145028 3.400278 3.866458 42 H 3.901651 3.398306 2.140399 1.082983 2.165461 43 H 3.404184 3.867985 3.379515 2.166305 1.083303 44 H 2.716114 3.950527 4.873492 4.922904 3.996106 45 H 3.453911 4.477327 5.691419 6.104958 5.400441 46 H 3.319581 3.663789 4.763825 5.475679 5.252314 47 H 4.012847 4.735654 5.661563 5.993328 5.440120 48 H 2.672596 3.195621 3.950160 4.277119 3.896914 31 32 33 34 35 31 C 0.000000 32 H 6.483915 0.000000 33 H 3.058075 4.158276 0.000000 34 H 4.434153 4.814117 4.817127 0.000000 35 H 2.805564 7.113619 4.799795 3.531283 0.000000 36 H 7.828622 8.693502 8.580087 5.281670 5.211922 37 H 9.094975 8.248401 9.230139 5.663467 6.806651 38 H 10.989025 8.918285 10.804306 7.026549 8.930680 39 H 9.408782 7.054962 9.294880 4.979362 8.067576 40 H 7.100183 6.208571 7.414027 2.736071 5.613553 41 H 3.363486 5.185969 4.004808 3.177919 4.516086 42 H 3.384168 7.961022 4.658098 6.930652 6.036824 43 H 2.129963 8.021332 4.066529 6.552401 4.538948 44 H 2.769754 5.161934 2.731049 3.613379 2.597048 45 H 4.082224 4.579206 3.808962 2.518560 3.043990 46 H 4.256933 7.273132 6.134827 2.689252 3.057132 47 H 4.447967 8.510535 6.798347 3.945993 2.525945 48 H 3.098739 7.810657 5.670023 3.788921 2.475728 36 37 38 39 40 36 H 0.000000 37 H 2.316680 0.000000 38 H 4.714096 2.460129 0.000000 39 H 6.282424 4.948538 4.291517 0.000000 40 H 4.739777 4.288341 4.949275 2.474886 0.000000 41 H 8.239570 8.838590 10.122361 7.367889 5.472376 42 H 11.080174 12.219820 13.899498 11.591253 9.509638 43 H 9.681045 11.097977 13.068833 11.517224 9.215171 44 H 6.043322 7.053071 8.983112 8.205705 6.031956 45 H 4.831189 5.465814 7.259029 6.560947 4.499915 46 H 5.805969 6.889696 8.470664 6.395616 4.056813 47 H 5.370666 6.979113 8.883903 7.560694 5.167565 48 H 6.700224 8.116069 9.932157 8.098336 5.710611 41 42 43 44 45 41 H 0.000000 42 H 4.279977 0.000000 43 H 4.949125 2.532341 0.000000 44 H 4.441479 5.919385 4.469385 0.000000 45 H 4.560406 7.160315 6.041320 1.774003 0.000000 46 H 3.499784 6.437035 6.087638 4.752846 4.375531 47 H 4.900809 6.914211 6.022138 4.939757 4.826498 48 H 3.547498 5.178761 4.598595 4.434761 4.737014 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771025 1.771518 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338064 0.0735393 0.0655824 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1322233898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0911169084 Hartrees. 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-44707.chk" B after Tr= -0.000082 0.000003 -0.000004 Rot= 1.000000 -0.000000 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003412 0.000000249 0.000000266 2 9 -0.000000580 0.000000428 0.000000815 3 9 -0.000000035 0.000000706 0.000000491 4 8 0.000001822 -0.000000281 -0.000002408 5 7 -0.000002594 -0.000000171 -0.000001300 6 7 0.000001112 0.000001442 -0.000000926 7 7 0.000001391 0.000000158 0.000001235 8 7 0.000000559 -0.000001844 -0.000000566 9 7 -0.000000430 -0.000000002 -0.000000639 10 6 -0.000000452 -0.000000138 0.000000792 11 6 -0.000000555 -0.000000833 0.000004204 12 6 0.000004219 0.000001084 0.000000992 13 6 -0.000003672 -0.000000436 0.000001530 14 6 0.000001381 -0.000001398 0.000000152 15 6 -0.000000744 0.000000145 -0.000000794 16 6 0.000003350 0.000001300 -0.000001730 17 6 -0.000001339 -0.000000671 0.000000398 18 6 0.000000178 0.000001558 -0.000000665 19 6 -0.000000135 0.000000830 0.000000669 20 6 -0.000000879 0.000000509 -0.000000285 21 6 -0.000001319 0.000000318 0.000001631 22 6 0.000000492 -0.000000595 0.000000397 23 6 -0.000000114 -0.000000266 0.000000023 24 6 0.000001281 -0.000000117 0.000001385 25 6 -0.000000066 -0.000000793 -0.000000380 26 6 0.000000741 0.000000272 0.000001047 27 6 0.000001657 0.000000508 0.000000315 28 6 0.000001248 -0.000001235 0.000000265 29 6 0.000000794 0.000000401 -0.000000869 30 6 0.000000105 0.000000717 -0.000001179 31 6 -0.000000069 -0.000000962 0.000002000 32 1 -0.000001289 -0.000000027 -0.000000043 33 1 -0.000001895 0.000000165 -0.000003548 34 1 -0.000000626 0.000000509 0.000000493 35 1 -0.000000284 0.000000475 0.000000639 36 1 0.000000419 -0.000000475 -0.000001177 37 1 0.000000149 -0.000000656 -0.000000744 38 1 -0.000000157 -0.000000090 -0.000000454 39 1 0.000000037 0.000000055 0.000000016 40 1 0.000000213 0.000000157 -0.000001149 41 1 -0.000000242 0.000000314 0.000000234 42 1 0.000000215 0.000000241 -0.000000114 43 1 -0.000000320 0.000000067 -0.000000318 44 1 -0.000000339 0.000001847 -0.000000519 45 1 -0.000001371 -0.000002090 -0.000000055 46 1 0.000001006 -0.000000334 0.000000076 47 1 0.000000593 -0.000000364 -0.000000212 48 1 -0.000000045 -0.000000676 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004219 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003728 RMS 0.000000701 Search for a local minimum. Step number 59 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 DE= 3.82D-10 DEPred=-1.30D-11 R=-2.94D+01 Trust test=-2.94D+01 RLast= 2.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00061 0.00229 0.00313 0.00340 0.00383 Eigenvalues --- 0.00670 0.00838 0.01032 0.01066 0.01513 Eigenvalues --- 0.01552 0.01748 0.01874 0.01991 0.02044 Eigenvalues --- 0.02108 0.02132 0.02146 0.02184 0.02211 Eigenvalues --- 0.02224 0.02236 0.02247 0.02254 0.02266 Eigenvalues --- 0.02282 0.02298 0.02310 0.02366 0.02429 Eigenvalues --- 0.02578 0.03018 0.03289 0.04265 0.04822 Eigenvalues --- 0.04946 0.05091 0.05311 0.05461 0.05586 Eigenvalues --- 0.05676 0.05763 0.06348 0.06645 0.06949 Eigenvalues --- 0.07772 0.07919 0.08439 0.09723 0.12345 Eigenvalues --- 0.13774 0.14596 0.14754 0.15557 0.15795 Eigenvalues --- 0.15843 0.15908 0.15985 0.16003 0.16007 Eigenvalues --- 0.16010 0.16024 0.16088 0.17043 0.17893 Eigenvalues --- 0.18722 0.19176 0.20445 0.21270 0.21626 Eigenvalues --- 0.22006 0.22314 0.22606 0.22694 0.22962 Eigenvalues --- 0.23459 0.23495 0.23850 0.24269 0.24437 Eigenvalues --- 0.24969 0.25280 0.25483 0.25672 0.25984 Eigenvalues --- 0.27011 0.27463 0.28892 0.30065 0.31176 Eigenvalues --- 0.31631 0.33212 0.34266 0.34444 0.34624 Eigenvalues --- 0.34730 0.34931 0.35052 0.35375 0.35497 Eigenvalues --- 0.35515 0.35541 0.35599 0.35641 0.35733 Eigenvalues --- 0.35979 0.36082 0.36591 0.37169 0.37814 Eigenvalues --- 0.38695 0.39601 0.40307 0.41131 0.42416 Eigenvalues --- 0.43942 0.44437 0.45257 0.45817 0.45841 Eigenvalues --- 0.46252 0.46682 0.47469 0.47647 0.47886 Eigenvalues --- 0.48031 0.48921 0.49510 0.50275 0.50829 Eigenvalues --- 0.53060 0.53168 0.54293 0.56218 0.56938 Eigenvalues --- 0.64064 0.66206 1.31233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 RFO step: Lambda=-4.87366834D-10. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.13168696D-04 Quartic linear search produced a step of -0.95776. Iteration 1 RMS(Cart)= 0.00008680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28310 0.00000 0.00001 0.00001 0.00002 3.28312 R2 3.25236 0.00000 0.00000 -0.00001 -0.00001 3.25235 R3 2.56799 0.00000 0.00000 -0.00000 0.00000 2.56799 R4 2.53437 -0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65094 0.00000 0.00000 0.00001 0.00001 2.65095 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84005 R7 2.55414 -0.00000 -0.00000 0.00001 0.00001 2.55415 R8 2.54570 -0.00000 -0.00000 0.00000 0.00000 2.54570 R9 2.72667 -0.00000 -0.00001 -0.00001 -0.00001 2.72665 R10 2.48937 -0.00000 -0.00000 -0.00000 -0.00001 2.48936 R11 2.56827 -0.00000 -0.00000 -0.00000 -0.00001 2.56826 R12 2.48546 0.00000 0.00000 -0.00000 0.00000 2.48546 R13 2.45421 -0.00000 -0.00000 -0.00000 -0.00000 2.45421 R14 2.60921 -0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 -0.00000 -0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R17 2.04205 0.00000 0.00001 0.00001 0.00001 2.04206 R18 2.93058 -0.00000 0.00000 -0.00000 -0.00000 2.93058 R19 2.06057 0.00000 0.00000 0.00000 0.00001 2.06058 R20 2.05880 0.00000 0.00000 0.00000 0.00001 2.05881 R21 2.95058 -0.00000 -0.00001 -0.00001 -0.00001 2.95057 R22 2.87829 -0.00000 -0.00000 0.00000 -0.00000 2.87829 R23 2.89797 0.00000 0.00000 -0.00000 0.00000 2.89797 R24 2.84360 -0.00000 -0.00001 -0.00000 -0.00001 2.84359 R25 2.06385 0.00000 0.00000 0.00000 0.00001 2.06386 R26 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 0.00000 0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 0.00000 0.00000 -0.00000 -0.00000 2.57710 R30 2.03927 -0.00000 -0.00000 -0.00000 -0.00001 2.03926 R31 2.78285 0.00000 0.00000 0.00001 0.00001 2.78286 R32 2.71120 -0.00000 -0.00000 -0.00000 -0.00000 2.71120 R33 2.64194 0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R35 2.61441 0.00000 0.00000 -0.00000 -0.00000 2.61440 R36 2.04903 -0.00000 -0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 -0.00000 -0.00000 0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 -0.00000 -0.00000 -0.00000 2.63929 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61617 R41 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 0.00000 0.00000 0.00000 0.00000 2.04645 R43 2.62958 0.00000 0.00000 0.00001 0.00001 2.62958 R44 2.63054 -0.00000 -0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 -0.00000 -0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R47 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 0.00000 0.00000 -0.00000 0.00000 2.04654 R50 2.61110 0.00000 0.00000 0.00000 0.00001 2.61111 R51 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55984 -0.00000 -0.00000 -0.00000 -0.00001 1.55983 A2 1.87130 -0.00000 -0.00001 -0.00000 -0.00001 1.87129 A3 1.91139 -0.00000 -0.00000 -0.00001 -0.00001 1.91138 A4 2.10248 0.00000 0.00000 0.00000 0.00001 2.10249 A5 2.26616 -0.00000 -0.00000 0.00000 0.00000 2.26616 A6 1.78736 0.00000 0.00000 0.00000 0.00000 1.78736 A7 1.78767 -0.00000 -0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 -0.00000 -0.00000 -0.00001 -0.00001 1.96260 A9 2.00995 0.00000 0.00000 0.00000 0.00000 2.00995 A10 2.12365 -0.00000 -0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 0.00000 0.00000 -0.00000 0.00000 2.14956 A12 1.92835 -0.00000 -0.00000 0.00000 0.00000 1.92836 A13 2.14303 -0.00000 -0.00000 0.00000 0.00000 2.14303 A14 2.21180 0.00000 0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 0.00000 0.00000 0.00001 0.00001 1.95292 A16 1.91094 -0.00000 -0.00001 -0.00000 -0.00001 1.91093 A17 1.85397 0.00000 0.00001 0.00001 0.00003 1.85399 A18 1.92479 0.00000 0.00000 -0.00001 -0.00000 1.92479 A19 1.91807 -0.00000 -0.00001 -0.00000 -0.00001 1.91805 A20 1.90135 0.00000 0.00000 -0.00000 -0.00000 1.90135 A21 1.91807 0.00000 -0.00000 0.00001 0.00000 1.91807 A22 1.92542 -0.00000 0.00000 -0.00000 -0.00000 1.92542 A23 1.86602 -0.00000 -0.00001 0.00000 -0.00000 1.86602 A24 1.91940 -0.00000 0.00001 -0.00001 -0.00000 1.91939 A25 1.90638 -0.00000 -0.00000 -0.00000 -0.00001 1.90637 A26 1.92782 0.00000 0.00001 0.00001 0.00002 1.92783 A27 1.93837 0.00000 0.00001 0.00001 0.00001 1.93839 A28 1.92829 -0.00000 -0.00000 0.00000 -0.00000 1.92829 A29 1.88523 -0.00000 -0.00000 0.00001 0.00000 1.88524 A30 1.91050 0.00000 0.00000 0.00000 0.00001 1.91051 A31 1.90814 0.00000 0.00001 -0.00001 -0.00000 1.90814 A32 1.89249 -0.00000 -0.00001 -0.00001 -0.00002 1.89247 A33 1.91399 -0.00000 -0.00001 0.00001 0.00001 1.91400 A34 1.93145 0.00000 0.00000 -0.00001 -0.00001 1.93144 A35 1.92999 0.00000 0.00001 0.00000 0.00001 1.93000 A36 1.90150 -0.00000 -0.00000 -0.00000 -0.00001 1.90149 A37 1.89358 -0.00000 0.00000 0.00000 0.00000 1.89358 A38 1.89263 -0.00000 -0.00000 -0.00001 -0.00001 1.89262 A39 1.98376 0.00000 0.00000 0.00000 0.00000 1.98376 A40 2.13781 -0.00000 -0.00001 -0.00002 -0.00002 2.13778 A41 2.16148 -0.00000 0.00001 0.00001 0.00002 2.16150 A42 1.92862 0.00000 0.00000 0.00000 0.00001 1.92862 A43 2.11514 -0.00000 0.00000 -0.00001 -0.00001 2.11513 A44 2.23918 -0.00000 -0.00000 0.00001 0.00000 2.23919 A45 1.98987 0.00000 0.00000 0.00000 0.00000 1.98988 A46 2.08303 -0.00000 -0.00000 0.00000 -0.00000 2.08302 A47 2.21022 0.00000 0.00000 -0.00000 0.00000 2.21023 A48 2.11537 0.00000 0.00000 0.00000 0.00000 2.11537 A49 2.09193 -0.00000 -0.00000 0.00000 0.00000 2.09193 A50 2.07588 -0.00000 0.00000 -0.00001 -0.00001 2.07588 A51 2.10804 -0.00000 -0.00000 0.00000 0.00000 2.10804 A52 2.09622 -0.00000 -0.00000 0.00000 0.00000 2.09622 A53 2.07873 0.00000 0.00000 -0.00001 -0.00000 2.07873 A54 2.09142 0.00000 0.00000 0.00000 0.00000 2.09142 A55 2.10213 -0.00000 -0.00000 -0.00000 -0.00000 2.10213 A56 2.08960 -0.00000 -0.00000 0.00000 -0.00000 2.08960 A57 2.09402 0.00000 0.00000 0.00000 0.00001 2.09402 A58 2.09751 -0.00000 -0.00000 0.00000 -0.00000 2.09751 A59 2.09166 0.00000 0.00000 -0.00000 -0.00000 2.09166 A60 2.09290 -0.00000 -0.00000 0.00000 0.00000 2.09290 A61 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A62 2.10055 -0.00000 -0.00000 -0.00000 -0.00000 2.10055 A63 2.10640 -0.00000 -0.00000 0.00000 0.00000 2.10640 A64 2.08100 -0.00000 -0.00000 -0.00000 -0.00000 2.08099 A65 2.09578 0.00000 0.00000 -0.00000 -0.00000 2.09578 A66 2.10508 -0.00000 -0.00000 0.00000 0.00000 2.10508 A67 2.13234 0.00000 -0.00000 -0.00000 -0.00000 2.13234 A68 2.04530 0.00000 0.00000 -0.00000 0.00000 2.04530 A69 2.09118 0.00000 -0.00000 0.00000 -0.00000 2.09118 A70 2.09001 -0.00000 -0.00000 -0.00000 -0.00000 2.09001 A71 2.10194 0.00000 0.00000 0.00000 0.00000 2.10194 A72 2.07174 0.00000 0.00000 -0.00000 0.00000 2.07174 A73 2.07411 -0.00000 -0.00000 0.00000 0.00000 2.07411 A74 2.13734 -0.00000 -0.00000 -0.00000 -0.00000 2.13734 A75 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 A76 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A77 2.12621 -0.00000 -0.00000 -0.00000 -0.00000 2.12621 A78 2.07805 -0.00000 -0.00000 0.00000 0.00000 2.07805 A79 2.12719 0.00000 -0.00000 -0.00000 -0.00000 2.12719 A80 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A81 2.07980 0.00000 0.00000 -0.00001 -0.00001 2.07979 A82 2.05326 0.00000 0.00000 0.00001 0.00001 2.05327 A83 2.15009 -0.00000 -0.00000 -0.00000 -0.00000 2.15009 A84 3.13949 0.00000 0.00001 -0.00001 0.00001 3.13949 A85 3.14452 0.00000 0.00001 -0.00000 0.00000 3.14453 D1 -0.00089 0.00000 0.00000 0.00001 0.00001 -0.00088 D2 3.12333 0.00000 0.00000 0.00001 0.00001 3.12334 D3 0.00785 0.00000 0.00000 -0.00001 -0.00000 0.00785 D4 -3.11158 -0.00000 0.00000 -0.00001 -0.00001 -3.11158 D5 1.15829 0.00000 -0.00002 -0.00003 -0.00005 1.15825 D6 -0.96098 0.00000 -0.00002 -0.00002 -0.00004 -0.96103 D7 -3.05784 -0.00000 -0.00003 -0.00003 -0.00006 -3.05790 D8 0.00897 0.00000 0.00000 0.00000 0.00001 0.00898 D9 3.07334 -0.00000 0.00000 0.00002 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000515 0.000006 NO RMS Displacement 0.000087 0.000004 NO Predicted change in Energy=-5.009877D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003713 7.876409 6.631055 2 9 0 -2.037054 10.798914 2.859954 3 9 0 2.342098 9.517099 -0.057495 4 8 0 1.068436 8.394052 4.422462 5 7 0 1.132496 11.116181 5.112580 6 7 0 2.111629 10.809825 5.992500 7 7 0 2.806337 12.410096 4.556784 8 7 0 -0.505554 7.375451 6.475034 9 7 0 3.789963 4.382603 12.017804 10 6 0 3.088053 11.611788 5.619986 11 6 0 1.571654 12.064936 4.263015 12 6 0 -0.112543 10.386986 5.120460 13 6 0 -0.073887 9.166402 4.164609 14 6 0 -1.363296 8.305011 4.347134 15 6 0 -1.347241 7.085142 3.417935 16 6 0 -1.492497 7.846415 5.774477 17 6 0 -2.215655 7.206340 8.006575 18 6 0 -0.890170 7.013017 7.750630 19 6 0 3.003307 4.831790 11.298677 20 6 0 0.112427 6.461143 8.677381 21 6 0 -0.129382 6.399189 10.052975 22 6 0 0.812256 5.864432 10.914009 23 6 0 2.024292 5.386442 10.408581 24 6 0 2.280285 5.453647 9.037234 25 6 0 1.330442 5.987064 8.182908 26 6 0 0.038776 9.658139 2.727456 27 6 0 1.155028 9.346407 1.957312 28 6 0 1.257142 9.832153 0.665162 29 6 0 0.283168 10.631363 0.093054 30 6 0 -0.835677 10.950722 0.851992 31 6 0 -0.934600 10.461738 2.140523 32 1 0 4.037281 11.627677 6.135878 33 1 0 0.962329 12.462297 3.463922 34 1 0 0.964565 8.014251 5.313008 35 1 0 -2.224912 8.931471 4.106401 36 1 0 -2.763538 6.975253 8.907100 37 1 0 -1.055043 6.789951 10.460606 38 1 0 0.620258 5.821771 11.979882 39 1 0 3.222468 5.085844 8.647612 40 1 0 1.524318 6.036375 7.118612 41 1 0 1.942017 8.734729 2.376231 42 1 0 0.407196 10.991289 -0.920812 43 1 0 -1.632956 11.572082 0.462370 44 1 0 -0.928053 11.056619 4.845634 45 1 0 -0.261700 10.050359 6.145834 46 1 0 -0.449615 6.493877 3.603868 47 1 0 -2.225842 6.459180 3.588461 48 1 0 -1.344654 7.399091 2.372595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867923 0.000000 3 F 8.718156 5.415858 0.000000 4 O 4.661355 4.227158 4.790977 0.000000 5 N 5.469014 3.901414 5.545256 2.808978 0.000000 6 N 5.931223 5.198513 6.190856 3.064186 1.351597 7 N 7.655952 5.378994 5.465942 4.378008 2.187434 8 N 2.552665 5.209069 7.441083 2.779937 4.304946 9 N 9.347608 12.609099 13.201219 9.010419 10.004265 10 C 7.216989 5.877522 6.097373 3.983308 2.080214 11 C 6.639680 4.073593 5.074629 3.708644 1.347128 12 C 4.116279 2.997218 5.795962 2.419442 1.442883 13 C 4.041202 2.867271 4.877103 1.402825 2.481058 14 C 2.844461 2.980807 5.882164 2.434528 3.836348 15 C 3.700559 3.818284 5.621766 2.925374 5.026947 16 C 1.737354 4.184285 7.176851 2.947241 4.245005 17 C 1.721070 6.279029 9.546829 5.004177 5.905268 18 C 2.542825 6.290236 8.813897 4.101231 5.280762 19 C 8.193942 11.498863 12.302518 7.982215 9.014505 20 C 3.987575 7.568288 9.518842 4.770160 5.951280 21 C 4.706750 8.645019 10.865136 6.092366 6.946212 22 C 6.078928 9.865875 11.664317 6.971714 7.831986 23 C 6.763909 10.137611 11.256201 6.767052 7.853206 24 C 6.291272 9.239593 9.961403 5.604523 6.984599 25 C 4.976221 7.926397 9.021576 4.472493 5.981132 26 C 5.260169 2.372339 3.616785 2.351842 3.001821 27 C 6.426499 3.621315 2.344721 2.644133 3.617778 28 C 7.587601 4.074735 1.341127 4.027536 4.630744 29 C 7.819131 3.614864 2.345941 4.936191 5.113907 30 C 6.895603 2.344837 3.602873 4.786488 4.696136 31 C 5.579429 1.358923 4.057138 3.673517 3.678901 32 H 7.993298 6.950976 6.759146 4.712342 3.121945 33 H 6.840364 3.482515 4.793571 4.180990 2.135195 34 H 4.183715 4.773001 5.744428 0.973710 3.112932 35 H 2.844919 2.253057 6.207943 3.351843 4.130078 36 H 2.459705 7.191394 10.625086 6.067042 6.835551 37 H 4.432061 8.649048 11.384565 6.598597 7.218239 38 H 6.779724 10.724101 12.708997 7.995755 8.686369 39 H 7.114709 9.684974 9.807648 5.782386 7.295848 40 H 4.911873 7.314460 8.017526 3.610498 5.475594 41 H 6.580310 4.508642 2.587506 2.250836 3.716751 42 H 8.852540 4.506168 2.581162 5.977747 6.078114 43 H 7.320495 2.551371 4.504915 5.751498 5.429551 44 H 4.196406 2.288934 6.091361 3.354744 2.078623 45 H 3.532723 3.809097 6.748734 2.735439 2.036510 46 H 4.195077 4.648303 5.508095 2.566172 5.113217 47 H 3.445431 4.404505 6.596207 3.910442 5.940458 48 H 4.595083 3.503674 4.897288 3.318871 5.240282 6 7 8 9 10 6 N 0.000000 7 N 2.259373 0.000000 8 N 4.344815 6.324236 0.000000 9 N 8.968293 11.003407 7.624361 0.000000 10 C 1.317313 1.359065 5.620647 9.679145 0.000000 11 C 2.204086 1.315248 5.585615 11.138935 2.084750 12 C 2.426147 3.595910 3.325458 9.942610 3.463160 13 C 3.289150 4.355576 2.954980 9.974304 4.253928 14 C 4.588729 5.855042 2.475432 10.038951 5.689414 15 C 5.697844 6.848673 3.184112 10.375563 6.709052 16 C 4.671088 6.386700 1.298709 8.881526 5.931555 17 C 5.980552 8.012524 2.301882 7.754411 7.296102 18 C 5.149522 7.279648 1.380735 6.857951 6.443182 19 C 8.042854 10.145079 6.484585 1.156607 8.844381 20 C 5.487844 7.721820 2.463369 5.385446 6.688136 21 C 6.400258 8.657803 3.727767 4.825809 7.561380 22 C 7.096939 9.340042 4.870759 3.504414 8.138675 23 C 6.994461 9.175338 5.082230 2.591309 7.925728 24 C 6.163399 8.291160 4.244890 3.508569 7.088918 25 C 5.354173 7.522126 2.866240 4.830110 6.426141 26 C 4.035296 4.310348 4.421686 11.323128 4.634821 27 C 4.397661 4.343992 5.201155 11.523702 4.720563 28 C 5.483295 4.918386 6.549588 12.845048 5.574013 29 C 6.178882 5.427261 7.207824 13.912019 6.274997 30 C 5.927165 5.396251 6.671593 13.755438 6.210188 31 C 4.923252 4.860971 5.338281 12.523500 5.441601 32 H 2.097040 2.149637 6.231678 9.335379 1.080477 33 H 3.231913 2.144164 6.090770 12.101481 3.144946 34 H 3.097209 4.825708 1.979803 8.131791 4.188760 35 H 5.088337 6.133282 3.314788 10.929831 6.140247 36 H 6.853181 8.915508 3.342693 7.703680 8.157432 37 H 6.793465 9.019500 4.065652 5.629766 7.990429 38 H 7.934332 10.163038 5.829641 3.481332 8.947770 39 H 6.406836 8.399566 4.884725 3.489239 7.195313 40 H 4.939524 6.987908 2.515491 5.645368 5.981336 41 H 4.172792 4.360067 4.963711 10.738520 4.484731 42 H 7.122633 6.145970 8.282870 14.917292 7.096059 43 H 6.722001 6.097033 7.418551 14.650075 6.992175 44 H 3.258201 3.982588 4.047771 10.873922 4.127583 45 H 2.496596 4.184051 2.706100 9.111502 3.733017 46 H 5.558143 6.819892 3.003981 9.655352 6.540095 47 H 6.597058 7.853272 3.482994 10.562002 7.675542 48 H 6.056626 6.863788 4.187441 11.335499 6.923963 11 12 13 14 15 11 C 0.000000 12 C 2.527301 0.000000 13 C 3.334515 1.550797 0.000000 14 C 4.770539 2.548928 1.561373 0.000000 15 C 5.833734 3.914747 2.551587 1.533541 0.000000 16 C 5.428578 2.964205 2.519225 1.504763 2.480710 17 C 7.208600 4.782180 4.815570 3.914729 4.671664 18 C 6.614070 4.348121 4.261799 3.671087 4.357333 19 C 10.191593 8.873504 8.896792 8.913722 9.279598 20 C 7.281378 5.302314 5.264812 4.932408 5.493793 21 C 8.277551 6.342910 6.506412 6.140955 6.780668 22 C 9.124618 7.407695 7.565888 7.335755 7.895865 23 C 9.087087 7.585230 7.594580 7.532260 7.944931 24 C 8.185625 6.738291 6.562709 6.588095 6.884565 25 C 7.236316 5.551586 5.312914 5.228983 5.575009 26 C 3.240421 2.506109 1.523124 2.533795 3.003018 27 C 3.588905 3.563011 2.532744 3.624598 3.675335 28 C 4.246031 4.693992 3.802761 4.770301 4.680453 29 C 4.593898 5.048873 4.341792 5.120543 5.127256 30 C 4.321087 4.365838 3.838952 4.415222 4.667812 31 C 3.654659 3.092151 2.552577 3.115186 3.633656 32 H 3.127000 4.448756 5.181263 6.588319 7.550822 33 H 1.080612 2.864679 3.525284 4.844752 5.852352 34 H 4.228368 2.612873 1.929937 2.537004 3.130334 35 H 4.925144 2.758431 2.164598 1.092147 2.157132 36 H 8.140411 5.745114 5.875932 4.951992 5.670000 37 H 8.551908 6.507235 6.800717 6.305947 7.054907 38 H 9.971575 8.272233 8.529179 8.267999 8.875476 39 H 8.405808 7.187851 6.900307 7.063029 7.226960 40 H 6.670849 5.059619 4.591020 4.600665 4.800080 41 H 3.845438 3.805517 2.729195 3.872236 3.824331 42 H 5.420400 6.093626 5.424312 6.172680 6.095963 43 H 4.995731 5.041222 4.682368 5.083096 5.380487 44 H 2.757659 1.090411 2.183189 2.830068 4.241069 45 H 3.311301 1.089475 2.177592 2.737714 4.172810 46 H 5.962944 4.191654 2.756446 2.160432 1.090824 47 H 6.804447 4.716006 3.505982 2.174089 1.092176 48 H 5.817959 4.242214 2.819495 2.172520 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432060 0.000000 18 C 2.227674 1.363743 0.000000 19 C 7.734145 6.611655 5.701364 0.000000 20 C 3.594664 2.534811 1.472628 4.228850 0.000000 21 C 4.717849 3.031795 2.501275 3.717829 1.398059 22 C 5.971176 4.407055 3.771534 2.452555 2.418332 23 C 6.316185 5.201808 4.266677 1.434706 2.794148 24 C 5.532161 4.934335 3.760155 2.454300 2.417467 25 C 4.150508 3.754003 2.484062 3.720370 1.397432 26 C 3.861538 6.242025 5.752555 10.273651 6.754836 27 C 4.881609 7.248101 6.571915 10.538453 7.387225 28 C 6.132599 8.535313 7.922268 11.879577 8.767538 29 C 6.571719 8.977679 8.550299 12.907369 9.545185 30 C 5.856534 8.192240 7.943531 12.700880 9.071490 31 C 4.511849 6.830028 6.585511 11.448808 7.735085 32 H 6.708726 7.883334 6.941346 8.596957 6.968271 33 H 5.715872 7.639396 7.176508 11.125359 7.994769 34 H 2.505648 4.245211 3.222500 7.079036 3.802273 35 H 2.120437 4.264683 4.329250 9.791348 5.697326 36 H 3.491103 1.079130 2.201899 6.600801 2.930572 37 H 4.823617 2.746392 2.724135 4.583335 2.156616 38 H 6.860756 5.074111 4.646185 2.668900 3.401941 39 H 6.173051 5.872020 4.629510 2.672212 3.400690 40 H 3.766181 4.018047 2.680117 4.594711 2.145606 41 H 4.912541 7.164006 6.314248 9.796392 6.944140 42 H 7.637143 10.045070 9.628276 13.928213 10.617646 43 H 6.489900 8.735805 8.628763 13.577630 9.831301 44 H 3.389211 5.145300 4.979071 9.790089 6.073161 45 H 2.551497 3.920299 3.492248 8.027797 4.408081 46 H 2.761975 4.796909 4.202289 8.596237 5.104654 47 H 2.690889 4.480857 4.406178 9.457263 5.600411 48 H 3.434350 5.704168 5.410995 10.255279 6.538590 21 22 23 24 25 21 C 0.000000 22 C 1.383483 0.000000 23 C 2.406330 1.397485 0.000000 24 C 2.780696 2.417879 1.396653 0.000000 25 C 2.407922 2.782530 2.407446 1.384416 0.000000 26 C 8.019493 9.055945 9.010513 7.906669 6.701280 27 C 8.710658 9.615824 9.373414 8.157517 7.076298 28 C 10.091517 10.999073 10.737182 9.503143 8.444323 29 C 10.829659 11.836243 11.702598 10.525948 9.386801 30 C 10.289480 11.394306 11.422304 10.340466 9.114401 31 C 8.930822 10.057872 10.142705 9.109395 7.852614 32 H 7.748666 8.151461 7.826949 7.044398 6.582843 33 H 9.020462 9.952796 9.971147 9.050966 8.020784 34 H 5.125664 6.001344 5.830374 4.707193 3.532659 35 H 6.794516 8.060685 8.386920 7.530283 6.158570 36 H 2.929788 4.248283 5.263276 5.269949 4.273365 37 H 1.084300 2.132830 3.384501 3.864725 3.394566 38 H 2.146705 1.083867 2.151699 3.398585 3.866355 39 H 3.864559 3.398806 2.151045 1.083880 2.146604 40 H 3.387749 3.865441 3.390616 2.142934 1.082933 41 H 8.287209 9.077919 8.702668 7.432959 6.452998 42 H 11.907951 12.903942 12.743016 11.547148 10.429399 43 H 10.999967 12.157019 12.270482 11.237304 9.979021 44 H 7.031780 8.173901 8.474292 7.697807 6.476001 45 H 5.349234 6.435127 6.719293 5.995969 4.816115 46 H 6.457747 7.444910 7.324667 6.168947 4.938934 47 H 6.796226 7.952824 8.107307 7.141806 5.829150 48 H 7.839958 8.942215 8.943021 7.832136 6.550550 26 27 28 29 30 26 C 0.000000 27 C 1.391516 0.000000 28 C 2.401615 1.384207 0.000000 29 C 2.819037 2.426254 1.383716 0.000000 30 C 2.439837 2.785402 2.380335 1.389170 0.000000 31 C 1.392022 2.375726 2.716027 2.388276 1.381739 32 H 5.611102 5.565248 6.393889 7.183434 7.219657 33 H 3.042800 3.466377 3.851964 3.895680 3.512814 34 H 3.200708 3.615469 4.999285 5.878903 5.635991 35 H 2.748421 4.026754 4.977755 5.028623 4.074128 36 H 7.296495 8.323286 9.605066 10.016835 9.187261 37 H 8.320129 9.150185 10.514367 11.137028 10.473089 38 H 10.033106 10.637713 12.021301 12.827411 12.339198 39 H 8.129577 8.196757 9.492600 10.610030 10.565842 40 H 5.882709 6.142614 7.491751 8.486038 8.306077 41 H 2.144381 1.081201 2.145029 3.400279 3.866460 42 H 3.901651 3.398307 2.140401 1.082983 2.165459 43 H 3.404186 3.867988 3.379518 2.166305 1.083304 44 H 2.716097 3.950500 4.873473 4.922897 3.996113 45 H 3.453901 4.477318 5.691420 6.104964 5.400450 46 H 3.319515 3.663735 4.763727 5.475544 5.252174 47 H 4.012875 4.735717 5.661608 5.993340 5.440108 48 H 2.672659 3.195765 3.950248 4.277113 3.896841 31 32 33 34 35 31 C 0.000000 32 H 6.483972 0.000000 33 H 3.058098 4.158278 0.000000 34 H 4.434150 4.814099 4.817078 0.000000 35 H 2.805583 7.113605 4.799793 3.531282 0.000000 36 H 7.828612 8.693438 8.580089 5.281644 5.211873 37 H 9.095070 8.248553 9.230324 5.663522 6.806660 38 H 10.989079 8.918351 10.804405 7.026572 8.930674 39 H 9.408702 7.054665 9.294672 4.979285 8.067552 40 H 7.100105 6.208334 7.413843 2.735969 5.613530 41 H 3.363487 5.185964 4.004699 3.177918 4.516136 42 H 3.384170 7.961117 4.658103 6.930652 6.036862 43 H 2.129968 8.021432 4.066608 6.552402 4.538965 44 H 2.769757 5.161917 2.731044 3.613370 2.597030 45 H 4.082223 4.579222 3.808982 2.518543 3.043912 46 H 4.256819 7.273185 6.134754 2.689350 3.057136 47 H 4.447955 8.510547 6.798335 3.946011 2.525962 48 H 3.098678 7.810792 5.670028 3.789056 2.475706 36 37 38 39 40 36 H 0.000000 37 H 2.316608 0.000000 38 H 4.714083 2.460123 0.000000 39 H 6.282473 4.948538 4.291516 0.000000 40 H 4.739820 4.288345 4.949275 2.474886 0.000000 41 H 8.239554 8.838645 10.122375 7.367777 5.472273 42 H 11.080160 12.219903 13.899540 11.591151 9.509547 43 H 9.681040 11.098085 13.068900 11.517145 9.215097 44 H 6.043349 7.053261 8.983229 8.205609 6.031866 45 H 4.831156 5.465978 7.259127 6.560849 4.499804 46 H 5.806052 6.889779 8.470771 6.395788 4.056988 47 H 5.370602 6.979008 8.883834 7.560763 5.167633 48 H 6.700197 8.116086 9.932210 8.098491 5.710752 41 42 43 44 45 41 H 0.000000 42 H 4.279980 0.000000 43 H 4.949128 2.532336 0.000000 44 H 4.441444 5.919379 4.469407 0.000000 45 H 4.560390 7.160325 6.041337 1.774008 0.000000 46 H 3.499774 6.436891 6.087485 4.752841 4.375554 47 H 4.900886 6.914221 6.022104 4.939756 4.826446 48 H 3.547697 5.178744 4.598471 4.434748 4.737019 46 47 48 46 H 0.000000 47 H 1.776633 0.000000 48 H 1.771028 1.771513 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338044 0.0735398 0.0655825 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1325913717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0914849658 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000090 -0.000023 0.000044 Rot= 1.000000 0.000001 -0.000001 0.000002 Ang= 0.00 deg. B after Tr= -0.000012 -0.000020 0.000040 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001139 0.000000529 -0.000002542 2 9 -0.000000306 0.000000963 -0.000001171 3 9 0.000000911 0.000000239 -0.000000464 4 8 -0.000000622 0.000002113 -0.000000500 5 7 0.000005032 0.000001345 0.000000903 6 7 -0.000003080 -0.000000650 0.000000670 7 7 -0.000000002 0.000000591 -0.000001194 8 7 -0.000001606 0.000000697 0.000001568 9 7 0.000000018 -0.000000121 -0.000000033 10 6 0.000000467 -0.000001155 0.000000841 11 6 -0.000004257 0.000001843 -0.000001394 12 6 -0.000002812 0.000000750 0.000000243 13 6 0.000002005 -0.000000279 0.000000672 14 6 -0.000001180 -0.000000783 -0.000001877 15 6 -0.000000629 -0.000001589 -0.000000140 16 6 -0.000002457 0.000000246 -0.000000460 17 6 -0.000000889 -0.000001322 -0.000000141 18 6 0.000003031 -0.000001250 0.000002224 19 6 -0.000000219 0.000000037 0.000001073 20 6 -0.000000251 0.000000088 -0.000000550 21 6 -0.000000679 -0.000000333 -0.000000966 22 6 0.000000114 -0.000000305 0.000000176 23 6 -0.000000553 0.000000468 -0.000000999 24 6 -0.000000077 -0.000000104 -0.000000565 25 6 -0.000000092 0.000000623 -0.000000979 26 6 0.000001289 -0.000002705 -0.000002200 27 6 -0.000001812 -0.000000115 0.000002258 28 6 0.000000017 0.000000785 0.000000939 29 6 0.000000952 0.000000297 -0.000000496 30 6 -0.000001279 0.000000430 0.000001132 31 6 0.000000932 -0.000000055 0.000000725 32 1 0.000000307 0.000000524 0.000001065 33 1 0.000000666 -0.000001103 0.000001538 34 1 0.000000090 -0.000000376 -0.000001642 35 1 0.000001658 -0.000000490 0.000000165 36 1 0.000000038 -0.000000800 0.000000759 37 1 -0.000000080 0.000000265 0.000000005 38 1 -0.000000198 -0.000000108 0.000000369 39 1 -0.000000133 0.000000145 0.000000192 40 1 0.000000050 -0.000000027 0.000000932 41 1 0.000000244 0.000000427 0.000000072 42 1 0.000000357 -0.000000059 -0.000000013 43 1 0.000000335 -0.000000219 0.000000167 44 1 0.000000864 -0.000000944 0.000000587 45 1 0.000000775 0.000000664 -0.000000722 46 1 0.000000491 0.000000842 0.000000458 47 1 0.000000611 -0.000000422 -0.000000384 48 1 0.000000818 0.000000405 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005032 RMS 0.000001151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002647 RMS 0.000000705 Search for a local minimum. Step number 60 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 DE= 2.21D-10 DEPred=-5.01D-10 R=-4.42D-01 Trust test=-4.42D-01 RLast= 4.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00201 0.00286 0.00292 0.00336 0.00354 Eigenvalues --- 0.00631 0.00893 0.01031 0.01467 0.01528 Eigenvalues --- 0.01647 0.01841 0.01873 0.01963 0.02057 Eigenvalues --- 0.02105 0.02134 0.02148 0.02181 0.02206 Eigenvalues --- 0.02214 0.02238 0.02243 0.02255 0.02265 Eigenvalues --- 0.02284 0.02304 0.02314 0.02363 0.02382 Eigenvalues --- 0.02574 0.03019 0.03111 0.04378 0.04797 Eigenvalues --- 0.04898 0.05254 0.05359 0.05451 0.05584 Eigenvalues --- 0.05733 0.05871 0.06339 0.06702 0.07052 Eigenvalues --- 0.07830 0.07933 0.08477 0.09626 0.12318 Eigenvalues --- 0.14193 0.14785 0.15302 0.15527 0.15806 Eigenvalues --- 0.15851 0.15908 0.15985 0.16003 0.16007 Eigenvalues --- 0.16021 0.16025 0.16060 0.16913 0.18106 Eigenvalues --- 0.18981 0.19471 0.20371 0.21198 0.21770 Eigenvalues --- 0.22044 0.22470 0.22628 0.22875 0.23039 Eigenvalues --- 0.23410 0.23474 0.24131 0.24245 0.24530 Eigenvalues --- 0.24963 0.25247 0.25638 0.25891 0.26059 Eigenvalues --- 0.26974 0.27652 0.29081 0.30100 0.31227 Eigenvalues --- 0.32019 0.33344 0.34100 0.34461 0.34614 Eigenvalues --- 0.34769 0.34961 0.35010 0.35461 0.35505 Eigenvalues --- 0.35541 0.35574 0.35610 0.35662 0.35736 Eigenvalues --- 0.35992 0.36098 0.36834 0.37130 0.37827 Eigenvalues --- 0.38910 0.39519 0.40618 0.41054 0.42463 Eigenvalues --- 0.43998 0.44387 0.45371 0.45775 0.46128 Eigenvalues --- 0.46379 0.46727 0.47428 0.47701 0.47795 Eigenvalues --- 0.48061 0.48866 0.49635 0.50411 0.50948 Eigenvalues --- 0.53046 0.53207 0.54012 0.56045 0.56936 Eigenvalues --- 0.63859 0.66123 1.31153 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 RFO step: Lambda=-5.35119801D-10. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=T Rises=F RFO-DIIS coefs: 0.22450 0.77550 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010226 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 3.28312 -0.00000 -0.00002 0.00001 -0.00001 3.28311 R2 3.25235 0.00000 0.00001 0.00000 0.00001 3.25236 R3 2.56799 -0.00000 -0.00000 0.00000 0.00000 2.56799 R4 2.53436 0.00000 0.00000 -0.00000 0.00000 2.53436 R5 2.65095 -0.00000 -0.00001 0.00000 -0.00000 2.65095 R6 1.84005 -0.00000 -0.00000 0.00000 -0.00000 1.84004 R7 2.55415 -0.00000 -0.00000 -0.00000 -0.00001 2.55414 R8 2.54570 -0.00000 -0.00000 -0.00000 -0.00000 2.54570 R9 2.72665 0.00000 0.00001 -0.00001 0.00000 2.72666 R10 2.48936 0.00000 0.00000 -0.00000 0.00000 2.48936 R11 2.56826 0.00000 0.00000 0.00000 0.00001 2.56827 R12 2.48546 0.00000 -0.00000 0.00000 0.00000 2.48546 R13 2.45421 0.00000 0.00000 -0.00000 0.00000 2.45421 R14 2.60921 -0.00000 -0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 0.00000 0.00000 -0.00000 0.00000 2.04181 R17 2.04206 -0.00000 -0.00001 0.00001 -0.00000 2.04206 R18 2.93058 0.00000 0.00000 0.00000 0.00001 2.93059 R19 2.06058 -0.00000 -0.00001 0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 -0.00000 -0.00000 2.05881 R21 2.95057 0.00000 0.00001 -0.00000 0.00000 2.95057 R22 2.87829 -0.00000 0.00000 -0.00000 -0.00000 2.87829 R23 2.89797 0.00000 -0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 0.00000 0.00001 -0.00001 -0.00000 2.84359 R25 2.06386 -0.00000 -0.00000 -0.00000 -0.00001 2.06385 R26 2.06136 -0.00000 -0.00000 0.00000 -0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 0.00000 0.00000 -0.00000 0.00000 2.06258 R29 2.57710 0.00000 0.00000 0.00000 0.00000 2.57710 R30 2.03926 0.00000 0.00000 -0.00000 0.00000 2.03926 R31 2.78286 -0.00000 -0.00001 -0.00000 -0.00001 2.78285 R32 2.71120 0.00000 0.00000 -0.00000 0.00000 2.71120 R33 2.64195 -0.00000 -0.00000 0.00000 -0.00000 2.64195 R34 2.64076 -0.00000 -0.00000 0.00000 0.00000 2.64076 R35 2.61440 0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 -0.00000 0.00000 2.04903 R37 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 0.00000 0.00000 -0.00000 0.00000 2.04821 R39 2.63929 0.00000 0.00000 0.00000 0.00000 2.63929 R40 2.61617 -0.00000 -0.00000 0.00000 -0.00000 2.61617 R41 2.04824 -0.00000 -0.00000 0.00000 -0.00000 2.04824 R42 2.04645 -0.00000 -0.00000 0.00000 -0.00000 2.04645 R43 2.62958 -0.00000 -0.00001 0.00000 -0.00001 2.62958 R44 2.63054 0.00000 0.00000 -0.00000 0.00000 2.63054 R45 2.61577 0.00000 0.00000 -0.00000 0.00000 2.61577 R46 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 -0.00000 -0.00000 0.00000 -0.00000 2.61484 R48 2.62515 0.00000 0.00000 0.00000 0.00000 2.62515 R49 2.04654 0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000604 0.000006 NO RMS Displacement 0.000102 0.000004 NO Predicted change in Energy=-6.689450D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003737 7.876334 6.630998 2 9 0 -2.037052 10.798958 2.860020 3 9 0 2.342057 9.517196 -0.057515 4 8 0 1.068455 8.394037 4.422423 5 7 0 1.132491 11.116139 5.112603 6 7 0 2.111635 10.809759 5.992498 7 7 0 2.806331 12.410042 4.556786 8 7 0 -0.505567 7.375442 6.475023 9 7 0 3.789949 4.382668 12.017813 10 6 0 3.088063 11.611713 5.619973 11 6 0 1.571635 12.064902 4.263041 12 6 0 -0.112546 10.386934 5.120479 13 6 0 -0.073885 9.166370 4.164599 14 6 0 -1.363279 8.304947 4.347098 15 6 0 -1.347151 7.085061 3.417924 16 6 0 -1.492513 7.846372 5.774444 17 6 0 -2.215685 7.206285 8.006538 18 6 0 -0.890188 7.013006 7.750614 19 6 0 3.003291 4.831857 11.298690 20 6 0 0.112413 6.461166 8.677373 21 6 0 -0.129339 6.399369 10.052983 22 6 0 0.812301 5.864629 10.914027 23 6 0 2.024277 5.386500 10.408586 24 6 0 2.280216 5.453556 9.037221 25 6 0 1.330374 5.986958 8.182887 26 6 0 0.038758 9.658140 2.727457 27 6 0 1.154996 9.346425 1.957293 28 6 0 1.257111 9.832232 0.665165 29 6 0 0.283149 10.631487 0.093101 30 6 0 -0.835688 10.950828 0.852062 31 6 0 -0.934609 10.461785 2.140570 32 1 0 4.037300 11.627591 6.135850 33 1 0 0.962299 12.462264 3.463961 34 1 0 0.964593 8.014205 5.312957 35 1 0 -2.224896 8.931385 4.106326 36 1 0 -2.763567 6.975176 8.907060 37 1 0 -1.054949 6.790254 10.460614 38 1 0 0.620355 5.822091 11.979914 39 1 0 3.222356 5.085647 8.647593 40 1 0 1.524204 6.036158 7.118579 41 1 0 1.941983 8.734723 2.376178 42 1 0 0.407175 10.991453 -0.920751 43 1 0 -1.632959 11.572219 0.462476 44 1 0 -0.928064 11.056565 4.845679 45 1 0 -0.261681 10.050283 6.145845 46 1 0 -0.449526 6.493820 3.603932 47 1 0 -2.225753 6.459085 3.588400 48 1 0 -1.344490 7.398994 2.372578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867903 0.000000 3 F 8.718150 5.415858 0.000000 4 O 4.661391 4.227164 4.790969 0.000000 5 N 5.469026 3.901375 5.545249 2.808965 0.000000 6 N 5.931247 5.198474 6.190837 3.064159 1.351594 7 N 7.655962 5.378937 5.465883 4.377963 2.187432 8 N 2.552660 5.209045 7.441110 2.779973 4.304909 9 N 9.347602 12.609039 13.201261 9.010414 10.004181 10 C 7.217012 5.877475 6.097326 3.983263 2.080212 11 C 6.639681 4.073537 5.074600 3.708617 1.347128 12 C 4.116281 2.997192 5.795958 2.419438 1.442885 13 C 4.041206 2.867280 4.877099 1.402822 2.481059 14 C 2.844470 2.980849 5.882149 2.434531 3.836361 15 C 3.700572 3.818409 5.621762 2.925336 5.026943 16 C 1.737349 4.184274 7.176860 2.947279 4.245003 17 C 1.721076 6.279001 9.546846 5.004219 5.905261 18 C 2.542826 6.290201 8.813923 4.101266 5.280722 19 C 8.193936 11.498804 12.302561 7.982216 9.014420 20 C 3.987574 7.568239 9.518871 4.770179 5.951212 21 C 4.706759 8.644910 10.865119 6.092341 6.946042 22 C 6.078935 9.865771 11.664310 6.971689 7.831820 23 C 6.763903 10.137551 11.256238 6.767054 7.853119 24 C 6.291258 9.239585 9.961486 5.604566 6.984608 25 C 4.976205 7.926399 9.021657 4.472552 5.981162 26 C 5.260156 2.372345 3.616783 2.351838 3.001822 27 C 6.426488 3.621317 2.344722 2.644126 3.617786 28 C 7.587590 4.074734 1.341127 4.027528 4.630728 29 C 7.819117 3.614861 2.345940 4.936185 5.113870 30 C 6.895582 2.344832 3.602873 4.786482 4.696090 31 C 5.579408 1.358924 4.057138 3.673513 3.678867 32 H 7.993329 6.950931 6.759096 4.712297 3.121944 33 H 6.840345 3.482447 4.793532 4.180956 2.135191 34 H 4.183764 4.773009 5.744419 0.973709 3.112928 35 H 2.844941 2.253085 6.207883 3.351838 4.130108 36 H 2.459721 7.191371 10.625105 6.067085 6.835550 37 H 4.432077 8.648887 11.384502 6.598538 7.217991 38 H 6.779739 10.723967 12.708963 7.995710 8.686150 39 H 7.114691 9.685004 9.807775 5.782457 7.295926 40 H 4.911846 7.314515 8.017657 3.610618 5.475727 41 H 6.580309 4.508646 2.587505 2.250830 3.716778 42 H 8.852524 4.506166 2.581159 5.977739 6.078074 43 H 7.320468 2.551361 4.504916 5.751492 5.429494 44 H 4.196385 2.288899 6.091360 3.354741 2.078625 45 H 3.532746 3.809081 6.748726 2.735433 2.036506 46 H 4.195052 4.648425 5.508169 2.566129 5.113188 47 H 3.445469 4.404615 6.596182 3.910427 5.940467 48 H 4.595116 3.503854 4.897219 3.318777 5.240261 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344780 6.324200 0.000000 9 N 8.968203 11.003325 7.624348 0.000000 10 C 1.317315 1.359068 5.620613 9.679055 0.000000 11 C 2.204088 1.315250 5.585577 11.138857 2.084753 12 C 2.426144 3.595908 3.325408 9.942530 3.463160 13 C 3.289140 4.355556 2.954967 9.974266 4.253908 14 C 4.588731 5.855034 2.475422 10.038919 5.689408 15 C 5.697808 6.848638 3.184092 10.375491 6.709004 16 C 4.671091 6.386692 1.298710 8.881515 5.931554 17 C 5.980559 8.012523 2.301881 7.754404 7.296111 18 C 5.149490 7.279614 1.380733 6.857941 6.443153 19 C 8.042763 10.144996 6.484572 1.156607 8.844291 20 C 5.487778 7.721759 2.463361 5.385440 6.688074 21 C 6.400082 8.657629 3.727743 4.825812 7.561203 22 C 7.096762 9.339866 4.870738 3.504417 8.138494 23 C 6.994370 9.175255 5.082216 2.591310 7.925638 24 C 6.163414 8.291188 4.244891 3.508564 7.088943 25 C 5.354212 7.522171 2.866246 4.830105 6.426187 26 C 4.035287 4.310322 4.421680 11.323107 4.634799 27 C 4.397657 4.343964 5.201167 11.523712 4.720540 28 C 5.483269 4.918323 6.549603 12.845062 5.573962 29 C 6.178837 5.427172 7.207832 13.912015 6.274926 30 C 5.927115 5.396164 6.671586 13.755408 6.210118 31 C 4.923214 4.860910 5.338265 12.523460 5.441551 32 H 2.097042 2.149641 6.231649 9.335287 1.080478 33 H 3.231911 2.144167 6.090722 12.101400 3.144948 34 H 3.097193 4.825678 1.979846 8.131777 4.188729 35 H 5.088363 6.133288 3.314781 10.929813 6.140262 36 H 6.853195 8.915515 3.342690 7.703665 8.157450 37 H 6.793212 9.019239 4.065611 5.629776 7.990170 38 H 7.934098 10.162796 5.829616 3.481337 8.947523 39 H 6.406926 8.399675 4.884735 3.489229 7.195420 40 H 4.939676 6.988063 2.515515 5.645363 5.981496 41 H 4.172808 4.360059 4.963736 10.738551 4.484727 42 H 7.122584 6.145873 8.282880 14.917293 7.095981 43 H 6.721940 6.096936 7.418536 14.650031 6.992095 44 H 3.258201 3.982596 4.047707 10.873824 4.127590 45 H 2.496587 4.184050 2.706032 9.111398 3.733014 46 H 5.558068 6.819840 3.003924 9.655232 6.540014 47 H 6.597043 7.853249 3.483007 10.561969 7.675513 48 H 6.056562 6.863722 4.187410 11.335398 6.923879 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334505 1.550799 0.000000 14 C 4.770540 2.548945 1.561375 0.000000 15 C 5.833726 3.914756 2.551583 1.533541 0.000000 16 C 5.428567 2.964192 2.519226 1.504762 2.480708 17 C 7.208587 4.782161 4.815572 3.914735 4.671662 18 C 6.614030 4.348071 4.261787 3.671082 4.357317 19 C 10.191513 8.873422 8.896756 8.913693 9.279534 20 C 7.281313 5.302241 5.264786 4.932391 5.493759 21 C 8.277379 6.342756 6.506338 6.140925 6.780653 22 C 9.124450 7.407549 7.565818 7.335725 7.895838 23 C 9.087005 7.585145 7.594542 7.532231 7.944873 24 C 8.185645 6.738279 6.562715 6.588076 6.884483 25 C 7.236353 5.551590 5.312931 5.228969 5.574930 26 C 3.240407 2.506110 1.523123 2.533787 3.003036 27 C 3.588897 3.563014 2.532740 3.624577 3.675317 28 C 4.245993 4.693983 3.802757 4.770291 4.680472 29 C 4.593831 5.048853 4.341790 5.120547 5.127325 30 C 4.321012 4.365810 3.838950 4.415237 4.667911 31 C 3.654605 3.092127 2.552576 3.115201 3.633743 32 H 3.127004 4.448756 5.181243 6.588312 7.550763 33 H 1.080610 2.864671 3.525265 4.844743 5.852350 34 H 4.228353 2.612875 1.929934 2.537007 3.130275 35 H 4.925154 2.758470 2.164593 1.092144 2.157138 36 H 8.140405 5.745102 5.875938 4.952004 5.670002 37 H 8.551652 6.507017 6.800604 6.305905 7.054911 38 H 9.971347 8.272049 8.529087 8.267966 8.875464 39 H 8.405902 7.187889 6.900344 7.063017 7.226860 40 H 6.670990 5.059704 4.591090 4.600660 4.799972 41 H 3.845452 3.805532 2.729192 3.872208 3.824268 42 H 5.420329 6.093604 5.424309 6.172686 6.096036 43 H 4.995645 5.041185 4.682365 5.083117 5.380608 44 H 2.757664 1.090409 2.183193 2.830088 4.241104 45 H 3.311298 1.089473 2.177592 2.737737 4.172809 46 H 5.962925 4.191635 2.756442 2.160422 1.090824 47 H 6.804446 4.716026 3.505985 2.174095 1.092176 48 H 5.817933 4.242220 2.819467 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227676 1.363744 0.000000 19 C 7.734135 6.611648 5.701354 0.000000 20 C 3.594660 2.534810 1.472623 4.228844 0.000000 21 C 4.717834 3.031813 2.501269 3.717829 1.398058 22 C 5.971163 4.407067 3.771528 2.452554 2.418330 23 C 6.316174 5.201801 4.266667 1.434706 2.794142 24 C 5.532158 4.934318 3.760147 2.454300 2.417465 25 C 4.150507 3.753983 2.484055 3.720368 1.397432 26 C 3.861531 6.242019 5.752545 10.273632 6.754819 27 C 4.881609 7.248107 6.571925 10.538464 7.387231 28 C 6.132602 8.535319 7.922279 11.879594 8.767548 29 C 6.571720 8.977676 8.550300 12.907367 9.545180 30 C 5.856527 8.192223 7.943515 12.700851 9.071464 31 C 4.511838 6.830009 6.585487 11.448769 7.735051 32 H 6.708730 7.883352 6.941325 8.596865 6.968216 33 H 5.715846 7.639366 7.176456 11.125275 7.994696 34 H 2.505695 4.245266 3.222543 7.079028 3.802294 35 H 2.120437 4.264705 4.329256 9.791331 5.697321 36 H 3.491109 1.079132 2.201896 6.600785 2.930567 37 H 4.823591 2.746430 2.724126 4.583340 2.156613 38 H 6.860742 5.074134 4.646181 2.668897 3.401940 39 H 6.173053 5.871997 4.629504 2.672211 3.400689 40 H 3.766186 4.018014 2.680110 4.594711 2.145606 41 H 4.912549 7.164026 6.314274 9.796425 6.944166 42 H 7.637145 10.045067 9.628279 13.928215 10.617644 43 H 6.489889 8.735778 8.628736 13.577586 9.831263 44 H 3.389180 5.145255 4.979000 9.789989 6.073069 45 H 2.551491 3.920285 3.492184 8.027691 4.407986 46 H 2.761945 4.796859 4.202226 8.596125 5.104571 47 H 2.690910 4.480887 4.406199 9.457238 5.600418 48 H 3.434349 5.704176 5.410975 10.255188 6.538542 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406330 1.397485 0.000000 24 C 2.780700 2.417882 1.396654 0.000000 25 C 2.407925 2.782533 2.407444 1.384415 0.000000 26 C 8.019425 9.055883 9.010490 7.906693 6.701311 27 C 8.710618 9.615791 9.373421 8.157570 7.076355 28 C 10.091478 10.999041 10.737194 9.503203 8.444385 29 C 10.829600 11.836190 11.702592 10.525994 9.386851 30 C 10.289396 11.394228 11.422272 10.340488 9.114429 31 C 8.930732 10.057788 10.142663 9.109405 7.852632 32 H 7.748491 8.151278 7.826861 7.044431 6.582898 33 H 9.020288 9.952627 9.971061 9.050974 8.020806 34 H 5.125645 6.001322 5.830369 4.707222 3.532708 35 H 6.794497 8.060667 8.386904 7.530276 6.158567 36 H 2.929821 4.248302 5.263262 5.269916 4.273330 37 H 1.084300 2.132836 3.384504 3.864729 3.394567 38 H 2.146708 1.083867 2.151700 3.398588 3.866358 39 H 3.864563 3.398809 2.151046 1.083880 2.146605 40 H 3.387751 3.865443 3.390616 2.142934 1.082932 41 H 8.287194 9.077912 8.702697 7.433031 6.453072 42 H 11.907893 12.903892 12.743013 11.547198 10.429453 43 H 10.999868 12.156924 12.270436 11.237315 9.979040 44 H 7.031604 8.173733 8.474189 7.697779 6.475987 45 H 5.349057 6.434959 6.719184 5.995932 4.816097 46 H 6.457685 7.444835 7.324559 6.168814 4.938803 47 H 6.796275 7.952859 8.107289 7.141744 5.829087 48 H 7.839928 8.942169 8.942939 7.832030 6.550453 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383716 0.000000 30 C 2.439837 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611080 5.565225 6.393837 7.183362 7.219587 33 H 3.042775 3.466358 3.851914 3.895599 3.512721 34 H 3.200703 3.615459 4.999275 5.878897 5.635986 35 H 2.748378 4.026696 4.977699 5.028580 4.074100 36 H 7.296493 8.323294 9.605074 10.016834 9.187247 37 H 8.320016 9.150100 10.514279 11.136916 10.472952 38 H 10.033020 10.637656 12.021241 12.827328 12.339088 39 H 8.129638 8.196849 9.492704 10.610119 10.565907 40 H 5.882793 6.142724 7.491867 8.486142 8.306161 41 H 2.144380 1.081200 2.145028 3.400278 3.866460 42 H 3.901650 3.398306 2.140400 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716101 3.950506 4.873467 4.922879 3.996085 45 H 3.453898 4.477316 5.691408 6.104945 5.400426 46 H 3.319571 3.663778 4.763818 5.475677 5.252317 47 H 4.012877 4.735684 5.661604 5.993383 5.440182 48 H 2.672649 3.195682 3.950220 4.277176 3.896970 31 32 33 34 35 31 C 0.000000 32 H 6.483923 0.000000 33 H 3.058029 4.158281 0.000000 34 H 4.434146 4.814067 4.817055 0.000000 35 H 2.805559 7.113620 4.799787 3.531291 0.000000 36 H 7.828596 8.693466 8.580066 5.281698 5.211906 37 H 9.094930 8.248297 9.230067 5.663478 6.806628 38 H 10.988966 8.918096 10.804180 7.026535 8.930652 39 H 9.408750 7.054787 9.294751 4.979333 8.067550 40 H 7.100177 6.208504 7.413961 2.736075 5.613533 41 H 3.363486 5.185959 4.004700 3.177909 4.516079 42 H 3.384171 7.961036 4.658020 6.930644 6.036819 43 H 2.129966 8.021352 4.066504 6.552397 4.538947 44 H 2.769734 5.161923 2.731045 3.613371 2.597077 45 H 4.082205 4.579219 3.808974 2.518544 3.043975 46 H 4.256933 7.273088 6.134751 2.689250 3.057133 47 H 4.448018 8.510510 6.798332 3.945985 2.525968 48 H 3.098793 7.810692 5.670017 3.788955 2.475726 36 37 38 39 40 36 H 0.000000 37 H 2.316700 0.000000 38 H 4.714124 2.460133 0.000000 39 H 6.282429 4.948542 4.291518 0.000000 40 H 4.739768 4.288343 4.949277 2.474889 0.000000 41 H 8.239576 8.838589 10.122345 7.367887 5.472399 42 H 11.080159 12.219792 13.899457 11.591247 9.509654 43 H 9.681016 11.097930 13.068771 11.517198 9.215170 44 H 6.043311 7.053013 8.983019 8.205632 6.031930 45 H 4.831150 5.465738 7.258923 6.560859 4.499866 46 H 5.806001 6.889738 8.470710 6.395638 4.056822 47 H 5.370637 6.979096 8.883896 7.560666 5.167515 48 H 6.700213 8.116078 9.932178 8.098363 5.710627 41 42 43 44 45 41 H 0.000000 42 H 4.279978 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441459 5.919360 4.469368 0.000000 45 H 4.560397 7.160303 6.041306 1.774007 0.000000 46 H 3.499763 6.437033 6.087643 4.752849 4.375503 47 H 4.900819 6.914268 6.022204 4.939794 4.826469 48 H 3.547547 5.178813 4.598642 4.434802 4.737019 46 47 48 46 H 0.000000 47 H 1.776635 0.000000 48 H 1.771027 1.771518 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338064 0.0735403 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1368476778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0957410550 Hartrees. 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-44707.chk" B after Tr= 0.000067 0.000022 -0.000036 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000424 -0.000000876 -0.000000069 2 9 0.000000106 -0.000000455 -0.000000408 3 9 0.000000738 0.000000180 -0.000000052 4 8 -0.000000037 -0.000000167 0.000000712 5 7 0.000000898 0.000000424 -0.000000701 6 7 -0.000000098 0.000000281 0.000000205 7 7 -0.000000367 -0.000000222 0.000000522 8 7 0.000000267 -0.000000070 -0.000000913 9 7 0.000000265 0.000000004 0.000000666 10 6 -0.000001329 0.000000467 0.000000242 11 6 -0.000000697 -0.000000577 -0.000000007 12 6 -0.000001364 -0.000000145 0.000000413 13 6 0.000000558 0.000000256 -0.000000256 14 6 -0.000000370 0.000000453 0.000000074 15 6 0.000000602 -0.000000341 -0.000000274 16 6 0.000000462 -0.000000635 0.000000294 17 6 0.000000215 0.000000238 -0.000000448 18 6 -0.000000250 -0.000000204 -0.000000010 19 6 -0.000000425 -0.000000105 -0.000000221 20 6 0.000000409 -0.000000541 -0.000000136 21 6 0.000000285 -0.000000455 -0.000000166 22 6 -0.000000209 -0.000000014 -0.000000278 23 6 -0.000000314 0.000000246 -0.000000110 24 6 -0.000000512 0.000000146 -0.000000007 25 6 0.000000152 0.000000364 0.000000316 26 6 0.000000518 0.000000158 -0.000000329 27 6 -0.000000161 0.000000280 0.000000207 28 6 -0.000000031 0.000000458 0.000000103 29 6 0.000000037 -0.000000090 0.000000094 30 6 0.000000147 -0.000000315 0.000000294 31 6 0.000000176 0.000000211 -0.000000354 32 1 -0.000000033 0.000000305 0.000000472 33 1 0.000000045 0.000000322 0.000000635 34 1 -0.000000009 0.000000290 -0.000000551 35 1 -0.000000415 0.000000370 -0.000000534 36 1 -0.000000382 -0.000000305 -0.000000236 37 1 -0.000000254 -0.000000234 -0.000000065 38 1 -0.000000259 -0.000000217 -0.000000005 39 1 -0.000000060 0.000000183 0.000000207 40 1 -0.000000021 -0.000000041 0.000000428 41 1 0.000000400 0.000000096 0.000000355 42 1 0.000000339 0.000000354 -0.000000033 43 1 0.000000166 0.000000106 -0.000000079 44 1 0.000000255 -0.000000225 0.000000365 45 1 0.000000097 0.000000192 0.000000221 46 1 0.000000144 -0.000000091 -0.000000247 47 1 0.000000463 0.000000010 -0.000000232 48 1 0.000000282 -0.000000070 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001364 RMS 0.000000376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000793 RMS 0.000000235 Search for a local minimum. Step number 61 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 DE= -6.67D-10 DEPred=-6.69D-10 R= 9.97D-01 Trust test= 9.97D-01 RLast= 3.98D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 -1 0 0 1 1 0 1 1 0 0 ITU= 0 Eigenvalues --- 0.00232 0.00328 0.00376 0.00404 0.00576 Eigenvalues --- 0.00800 0.00912 0.01119 0.01533 0.01661 Eigenvalues --- 0.01729 0.01867 0.01870 0.02011 0.02089 Eigenvalues --- 0.02120 0.02145 0.02174 0.02192 0.02215 Eigenvalues --- 0.02226 0.02240 0.02251 0.02263 0.02284 Eigenvalues --- 0.02286 0.02313 0.02325 0.02386 0.02514 Eigenvalues --- 0.02601 0.03038 0.03248 0.04416 0.04947 Eigenvalues --- 0.05186 0.05269 0.05367 0.05546 0.05581 Eigenvalues --- 0.05756 0.05985 0.06353 0.06902 0.07047 Eigenvalues --- 0.07815 0.08135 0.08585 0.09808 0.12391 Eigenvalues --- 0.14330 0.14877 0.15349 0.15549 0.15779 Eigenvalues --- 0.15859 0.15932 0.15984 0.16006 0.16010 Eigenvalues --- 0.16024 0.16038 0.16088 0.17006 0.18219 Eigenvalues --- 0.19151 0.20221 0.20475 0.21160 0.21718 Eigenvalues --- 0.22051 0.22464 0.22591 0.22977 0.23401 Eigenvalues --- 0.23494 0.23687 0.24211 0.24519 0.24584 Eigenvalues --- 0.24966 0.25294 0.25675 0.25965 0.26207 Eigenvalues --- 0.27257 0.27729 0.29163 0.30154 0.31282 Eigenvalues --- 0.32353 0.33240 0.34341 0.34510 0.34708 Eigenvalues --- 0.34784 0.34936 0.35114 0.35473 0.35519 Eigenvalues --- 0.35551 0.35592 0.35625 0.35677 0.35893 Eigenvalues --- 0.36000 0.36097 0.37062 0.37220 0.38017 Eigenvalues --- 0.38799 0.39816 0.40758 0.41120 0.42473 Eigenvalues --- 0.44039 0.44377 0.45374 0.45793 0.46151 Eigenvalues --- 0.46274 0.46726 0.47580 0.47740 0.47942 Eigenvalues --- 0.48209 0.49119 0.49638 0.50499 0.51188 Eigenvalues --- 0.53059 0.53192 0.54494 0.56302 0.56948 Eigenvalues --- 0.64048 0.66356 1.31496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 RFO step: Lambda=-5.74622578D-11. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: 0.79294 0.20706 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 -0.00000 0.00000 3.28311 R2 3.25236 -0.00000 -0.00000 0.00000 -0.00000 3.25236 R3 2.56799 -0.00000 -0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 -0.00000 0.00000 0.00000 2.53436 R5 2.65095 -0.00000 0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 -0.00000 0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 -0.00000 0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 -0.00000 0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 -0.00000 -0.00000 0.00000 0.00000 2.72666 R10 2.48936 -0.00000 -0.00000 0.00000 -0.00000 2.48936 R11 2.56827 -0.00000 -0.00000 -0.00000 -0.00000 2.56827 R12 2.48546 -0.00000 -0.00000 0.00000 0.00000 2.48546 R13 2.45421 0.00000 -0.00000 0.00000 0.00000 2.45421 R14 2.60921 0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 0.00000 -0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R18 2.93059 0.00000 -0.00000 0.00000 -0.00000 2.93059 R19 2.06057 -0.00000 0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 0.00000 0.00000 -0.00000 0.00000 2.05881 R21 2.95057 0.00000 -0.00000 0.00000 0.00000 2.95057 R22 2.87829 0.00000 0.00000 0.00000 0.00000 2.87829 R23 2.89797 0.00000 0.00000 0.00000 0.00000 2.89797 R24 2.84359 0.00000 0.00000 0.00000 0.00000 2.84359 R25 2.06385 0.00000 0.00000 0.00000 0.00000 2.06386 R26 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 0.00000 -0.00000 0.00000 0.00000 2.57710 R30 2.03926 0.00000 -0.00000 0.00000 0.00000 2.03926 R31 2.78285 0.00000 0.00000 -0.00000 0.00000 2.78286 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-0.00000 0.00000 -0.00000 -0.00000 -0.00038 D98 -3.13678 0.00000 0.00000 0.00000 0.00000 -3.13677 D99 3.13962 -0.00000 0.00000 -0.00001 -0.00000 3.13962 D100 0.00322 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.11103 -0.00000 -0.00001 0.00000 -0.00000 -3.11103 D102 0.01925 -0.00000 -0.00000 0.00000 -0.00000 0.01924 D103 -0.00132 0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D104 3.12895 0.00000 0.00000 -0.00000 -0.00000 3.12895 D105 -0.02425 -0.00000 0.00001 -0.00000 0.00000 -0.02424 D106 3.10847 0.00000 0.00001 -0.00000 0.00000 3.10848 D107 -3.13342 -0.00000 -0.00000 0.00000 0.00000 -3.13341 D108 -0.00070 -0.00000 -0.00000 0.00000 0.00000 -0.00070 D109 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D110 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D111 0.01220 0.00000 -0.00000 0.00000 -0.00000 0.01220 D112 -3.12774 -0.00000 -0.00000 0.00000 -0.00000 -3.12774 D113 -3.14142 -0.00000 -0.00000 0.00000 0.00000 -3.14142 D114 -0.00177 -0.00000 -0.00000 -0.00000 -0.00000 -0.00177 D115 -0.00148 0.00000 -0.00000 0.00000 0.00000 -0.00148 D116 3.13817 -0.00000 -0.00000 -0.00000 -0.00000 3.13816 D117 -0.00055 0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D118 3.14123 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D121 3.13450 0.00000 0.00000 -0.00000 0.00000 3.13450 D122 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D123 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00727 D124 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-7.679667D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003740 7.876334 6.631015 2 9 0 -2.037050 10.798952 2.859989 3 9 0 2.342083 9.517151 -0.057493 4 8 0 1.068442 8.394048 4.422443 5 7 0 1.132486 11.116159 5.112593 6 7 0 2.111614 10.809808 5.992516 7 7 0 2.806328 12.410057 4.556775 8 7 0 -0.505567 7.375458 6.475030 9 7 0 3.789951 4.382614 12.017792 10 6 0 3.088044 11.611760 5.619988 11 6 0 1.571639 12.064902 4.263016 12 6 0 -0.112552 10.386955 5.120477 13 6 0 -0.073892 9.166384 4.164607 14 6 0 -1.363294 8.304972 4.347111 15 6 0 -1.347185 7.085090 3.417930 16 6 0 -1.492518 7.846387 5.774457 17 6 0 -2.215677 7.206288 8.006550 18 6 0 -0.890180 7.013015 7.750621 19 6 0 3.003296 4.831815 11.298673 20 6 0 0.112424 6.461168 8.677375 21 6 0 -0.129336 6.399334 10.052982 22 6 0 0.812302 5.864581 10.914019 23 6 0 2.024287 5.386476 10.408575 24 6 0 2.280235 5.453572 9.037214 25 6 0 1.330394 5.986989 8.182887 26 6 0 0.038762 9.658136 2.727459 27 6 0 1.155006 9.346412 1.957308 28 6 0 1.257130 9.832198 0.665173 29 6 0 0.283170 10.631440 0.093088 30 6 0 -0.835672 10.950792 0.852037 31 6 0 -0.934602 10.461770 2.140551 32 1 0 4.037272 11.627656 6.135882 33 1 0 0.962314 12.462246 3.463919 34 1 0 0.964567 8.014212 5.312973 35 1 0 -2.224907 8.931420 4.106350 36 1 0 -2.763557 6.975174 8.907073 37 1 0 -1.054953 6.790197 10.460617 38 1 0 0.620348 5.822012 11.979903 39 1 0 3.222380 5.085681 8.647583 40 1 0 1.524232 6.036215 7.118582 41 1 0 1.941991 8.734717 2.376211 42 1 0 0.407204 10.991393 -0.920767 43 1 0 -1.632940 11.572178 0.462435 44 1 0 -0.928070 11.056586 4.845675 45 1 0 -0.261683 10.050314 6.145847 46 1 0 -0.449558 6.493845 3.603920 47 1 0 -2.225785 6.459116 3.588419 48 1 0 -1.344543 7.399028 2.372586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867939 0.000000 3 F 8.718156 5.415858 0.000000 4 O 4.661383 4.227163 4.790966 0.000000 5 N 5.469043 3.901385 5.545245 2.808967 0.000000 6 N 5.931257 5.198486 6.190855 3.064185 1.351594 7 N 7.655978 5.378945 5.465885 4.377969 2.187431 8 N 2.552660 5.209057 7.441090 2.779954 4.304915 9 N 9.347603 12.609072 13.201224 9.010413 10.004225 10 C 7.217023 5.877485 6.097347 3.983286 2.080211 11 C 6.639700 4.073543 5.074586 3.708611 1.347127 12 C 4.116299 2.997205 5.795961 2.419437 1.442886 13 C 4.041214 2.867280 4.877100 1.402822 2.481058 14 C 2.844470 2.980842 5.882154 2.434532 3.836359 15 C 3.700562 3.818375 5.621760 2.925350 5.026944 16 C 1.737349 4.184289 7.176855 2.947268 4.245010 17 C 1.721076 6.279032 9.546836 5.004203 5.905275 18 C 2.542828 6.290224 8.813903 4.101247 5.280735 19 C 8.193937 11.498835 12.302523 7.982211 9.014460 20 C 3.987576 7.568262 9.518841 4.770161 5.951229 21 C 4.706759 8.644950 10.865100 6.092333 6.946083 22 C 6.078935 9.865811 11.664286 6.971683 7.831866 23 C 6.763904 10.137579 11.256200 6.767045 7.853152 24 C 6.291260 9.239597 9.961436 5.604548 6.984616 25 C 4.976208 7.926406 9.021609 4.472527 5.981158 26 C 5.260170 2.372345 3.616784 2.351836 3.001821 27 C 6.426495 3.621316 2.344723 2.644122 3.617781 28 C 7.587601 4.074733 1.341128 4.027525 4.630727 29 C 7.819136 3.614861 2.345941 4.936182 5.113875 30 C 6.895608 2.344832 3.602874 4.786480 4.696098 31 C 5.579434 1.358923 4.057138 3.673512 3.678874 32 H 7.993336 6.950943 6.759127 4.712328 3.121944 33 H 6.840371 3.482450 4.793505 4.180940 2.135190 34 H 4.183743 4.773009 5.744413 0.973709 3.112945 35 H 2.844948 2.253082 6.207903 3.351840 4.130096 36 H 2.459718 7.191405 10.625095 6.067069 6.835567 37 H 4.432077 8.648941 11.384497 6.598537 7.218046 38 H 6.779738 10.724017 12.708947 7.995709 8.686209 39 H 7.114693 9.685005 9.807712 5.782435 7.295922 40 H 4.911852 7.314507 8.017597 3.610580 5.475699 41 H 6.580307 4.508644 2.587507 2.250824 3.716766 42 H 8.852545 4.506165 2.581160 5.977736 6.078079 43 H 7.320501 2.551362 4.504916 5.751490 5.429503 44 H 4.196410 2.288921 6.091372 3.354742 2.078625 45 H 3.532769 3.809101 6.748725 2.735428 2.036503 46 H 4.195048 4.648388 5.508138 2.566140 5.113193 47 H 3.445448 4.404590 6.596186 3.910434 5.940466 48 H 4.595104 3.503800 4.897238 3.318807 5.240264 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344792 6.324202 0.000000 9 N 8.968255 11.003369 7.624356 0.000000 10 C 1.317315 1.359067 5.620621 9.679107 0.000000 11 C 2.204088 1.315250 5.585577 11.138896 2.084753 12 C 2.426144 3.595909 3.325416 9.942565 3.463159 13 C 3.289154 4.355557 2.954964 9.974280 4.253920 14 C 4.588741 5.855034 2.475425 10.038932 5.689417 15 C 5.697834 6.848643 3.184100 10.375508 6.709028 16 C 4.671100 6.386697 1.298710 8.881522 5.931562 17 C 5.980564 8.012534 2.301880 7.754403 7.296117 18 C 5.149500 7.279622 1.380734 6.857943 6.443161 19 C 8.042811 10.145035 6.484580 1.156607 8.844337 20 C 5.487796 7.721770 2.463364 5.385441 6.688088 21 C 6.400120 8.657668 3.727748 4.825811 7.561240 22 C 7.096808 9.339911 4.870745 3.504416 8.138540 23 C 6.994408 9.175284 5.082222 2.591310 7.925673 24 C 6.163432 8.291188 4.244894 3.508567 7.088954 25 C 5.354215 7.522159 2.866248 4.830107 6.426183 26 C 4.035302 4.310323 4.421674 11.323111 4.634813 27 C 4.397673 4.343963 5.201151 11.523695 4.720557 28 C 5.483288 4.918327 6.549588 12.845042 5.573982 29 C 6.178856 5.427182 7.207823 13.912006 6.274947 30 C 5.927132 5.396175 6.671584 13.755415 6.210136 31 C 4.923230 4.860917 5.338267 12.523475 5.441566 32 H 2.097042 2.149641 6.231661 9.335345 1.080478 33 H 3.231910 2.144166 6.090720 12.101435 3.144947 34 H 3.097234 4.825700 1.979817 8.131783 4.188767 35 H 5.088357 6.133279 3.314784 10.929825 6.140258 36 H 6.853200 8.915529 3.342690 7.703662 8.157455 37 H 6.793258 9.019294 4.065619 5.629773 7.990218 38 H 7.934154 10.162858 5.829623 3.481334 8.947582 39 H 6.406935 8.399660 4.884737 3.489233 7.195421 40 H 4.939659 6.988024 2.515515 5.645364 5.981470 41 H 4.172821 4.360053 4.963713 10.738521 4.484741 42 H 7.122603 6.145883 8.282871 14.917280 7.096002 43 H 6.721955 6.096947 7.418539 14.650046 6.992110 44 H 3.258193 3.982596 4.047716 10.873863 4.127584 45 H 2.496574 4.184044 2.706048 9.111438 3.733003 46 H 5.558105 6.819845 3.003939 9.655257 6.540046 47 H 6.597062 7.853252 3.483009 10.561972 7.675531 48 H 6.056594 6.863732 4.187420 11.335421 6.923912 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334497 1.550799 0.000000 14 C 4.770532 2.548941 1.561376 0.000000 15 C 5.833715 3.914754 2.551585 1.533542 0.000000 16 C 5.428570 2.964200 2.519227 1.504764 2.480708 17 C 7.208603 4.782176 4.815574 3.914736 4.671660 18 C 6.614039 4.348085 4.261787 3.671086 4.357323 19 C 10.191548 8.873455 8.896768 8.913705 9.279549 20 C 7.281326 5.302258 5.264787 4.932397 5.493769 21 C 8.277421 6.342793 6.506351 6.140934 6.780658 22 C 9.124495 7.407588 7.565832 7.335734 7.895845 23 C 9.087032 7.585173 7.594550 7.532241 7.944886 24 C 8.185644 6.738289 6.562712 6.588083 6.884502 25 C 7.236340 5.551591 5.312923 5.228975 5.574950 26 C 3.240397 2.506114 1.523124 2.533789 3.003026 27 C 3.588881 3.563015 2.532739 3.624582 3.675317 28 C 4.245982 4.693987 3.802757 4.770294 4.680463 29 C 4.593829 5.048862 4.341791 5.120548 5.127303 30 C 4.321015 4.365821 3.838951 4.415235 4.667881 31 C 3.654605 3.092138 2.552577 3.115199 3.633716 32 H 3.127004 4.448756 5.181260 6.588326 7.550798 33 H 1.080609 2.864673 3.525251 4.844730 5.852325 34 H 4.228361 2.612882 1.929933 2.536999 3.130279 35 H 4.925141 2.758455 2.164594 1.092145 2.157140 36 H 8.140425 5.745118 5.875941 4.952004 5.669998 37 H 8.551711 6.507064 6.800624 6.305915 7.054913 38 H 9.971408 8.272097 8.529106 8.267976 8.875468 39 H 8.405885 7.187890 6.900335 7.063023 7.226883 40 H 6.670950 5.059687 4.591071 4.600664 4.800000 41 H 3.845430 3.805527 2.729190 3.872213 3.824281 42 H 5.420327 6.093613 5.424310 6.172687 6.096013 43 H 4.995650 5.041198 4.682366 5.083115 5.380573 44 H 2.757669 1.090408 2.183194 2.830082 4.241096 45 H 3.311297 1.089473 2.177593 2.737739 4.172816 46 H 5.962912 4.191637 2.756439 2.160423 1.090824 47 H 6.804436 4.716023 3.505985 2.174095 1.092176 48 H 5.817923 4.242218 2.819475 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611647 5.701356 0.000000 20 C 3.594663 2.534811 1.472624 4.228846 0.000000 21 C 4.717839 3.031811 2.501270 3.717828 1.398058 22 C 5.971168 4.407064 3.771529 2.452553 2.418330 23 C 6.316179 5.201801 4.266668 1.434707 2.794143 24 C 5.532161 4.934319 3.760148 2.454301 2.417465 25 C 4.150510 3.753986 2.484056 3.720369 1.397432 26 C 3.861534 6.242024 5.752544 10.273634 6.754815 27 C 4.881606 7.248101 6.571911 10.538446 7.387212 28 C 6.132600 8.535316 7.922267 11.879572 8.767529 29 C 6.571723 8.977683 8.550297 12.907357 9.545172 30 C 5.856534 8.192240 7.943522 12.700857 9.071468 31 C 4.511847 6.830027 6.585497 11.448783 7.735059 32 H 6.708740 7.883354 6.941331 8.596916 6.968229 33 H 5.715849 7.639387 7.176467 11.125307 7.994709 34 H 2.505672 4.245239 3.222516 7.079030 3.802275 35 H 2.120442 4.264708 4.329260 9.791342 5.697327 36 H 3.491108 1.079132 2.201897 6.600783 2.930568 37 H 4.823598 2.746426 2.724128 4.583338 2.156613 38 H 6.860748 5.074129 4.646182 2.668897 3.401941 39 H 6.173056 5.871999 4.629504 2.672213 3.400688 40 H 3.766189 4.018020 2.680112 4.594711 2.145605 41 H 4.912541 7.164009 6.314249 9.796394 6.944135 42 H 7.637148 10.045075 9.628275 13.928202 10.617634 43 H 6.489901 8.735803 8.628750 13.577600 9.831274 44 H 3.389191 5.145276 4.979018 9.790025 6.073090 45 H 2.551505 3.920306 3.492205 8.027729 4.408011 46 H 2.761950 4.796864 4.202240 8.596148 5.104590 47 H 2.690904 4.480876 4.406197 9.457241 5.600419 48 H 3.434349 5.704172 5.410981 10.255209 6.538555 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396653 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019435 9.055893 9.010490 7.906679 6.701294 27 C 8.710611 9.615782 9.373401 8.157537 7.076321 28 C 10.091472 10.999031 10.737171 9.503167 8.444349 29 C 10.829606 11.836193 11.702581 10.525967 9.386824 30 C 10.289416 11.394246 11.422276 10.340476 9.114415 31 C 8.930756 10.057811 10.142674 9.109401 7.852624 32 H 7.748526 8.151322 7.826898 7.044446 6.582898 33 H 9.020330 9.952672 9.971086 9.050970 8.020792 34 H 5.125636 6.001318 5.830365 4.707211 3.532686 35 H 6.794506 8.060676 8.386913 7.530282 6.158571 36 H 2.929815 4.248296 5.263261 5.269919 4.273335 37 H 1.084300 2.132834 3.384503 3.864727 3.394566 38 H 2.146707 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398807 2.151046 1.083879 2.146604 40 H 3.387749 3.865442 3.390614 2.142933 1.082932 41 H 8.287172 9.077887 8.702664 7.432986 6.453026 42 H 11.907899 12.903893 12.743000 11.547168 10.429423 43 H 10.999897 12.156952 12.270449 11.237309 9.979031 44 H 7.031644 8.173776 8.474220 7.697791 6.475991 45 H 5.349101 6.435004 6.719218 5.995948 4.816104 46 H 6.457699 7.444851 7.324582 6.168843 4.938833 47 H 6.796267 7.952852 8.107292 7.141757 5.829104 48 H 7.839936 8.942180 8.942958 7.832055 6.550477 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611100 5.565250 6.393865 7.183389 7.219609 33 H 3.042754 3.466328 3.851889 3.895585 3.512716 34 H 3.200701 3.615454 4.999271 5.878893 5.635984 35 H 2.748390 4.026712 4.977718 5.028597 4.074112 36 H 7.296499 8.323289 9.605072 10.016843 9.187267 37 H 8.320037 9.150105 10.514286 11.136937 10.472987 38 H 10.033037 10.637653 12.021240 12.827341 12.339117 39 H 8.129615 8.196807 9.492655 10.610080 10.565882 40 H 5.882763 6.142677 7.491817 8.486100 8.306131 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716112 3.950515 4.873481 4.922899 3.996108 45 H 3.453903 4.477314 5.691410 6.104954 5.400440 46 H 3.319545 3.663754 4.763782 5.475630 5.252268 47 H 4.012873 4.735689 5.661603 5.993370 5.440162 48 H 2.672646 3.195701 3.950225 4.277154 3.896928 31 32 33 34 35 31 C 0.000000 32 H 6.483941 0.000000 33 H 3.058021 4.158281 0.000000 34 H 4.434145 4.814112 4.817055 0.000000 35 H 2.805569 7.113619 4.799773 3.531282 0.000000 36 H 7.828617 8.693466 8.580093 5.281672 5.211908 37 H 9.094967 8.248339 9.230130 5.663472 6.806640 38 H 10.988998 8.918154 10.804242 7.026535 8.930663 39 H 9.408735 7.054794 9.294729 4.979321 8.067555 40 H 7.100155 6.208484 7.413919 2.736041 5.613537 41 H 3.363486 5.185984 4.004666 3.177901 4.516094 42 H 3.384171 7.961063 4.658007 6.930640 6.036837 43 H 2.129966 8.021370 4.066505 6.552395 4.538958 44 H 2.769755 5.161916 2.731058 3.613375 2.597059 45 H 4.082219 4.579205 3.808979 2.518547 3.043964 46 H 4.256894 7.273135 6.134720 2.689261 3.057134 47 H 4.448001 8.510538 6.798312 3.945979 2.525973 48 H 3.098755 7.810738 5.669988 3.788972 2.475723 36 37 38 39 40 36 H 0.000000 37 H 2.316688 0.000000 38 H 4.714115 2.460131 0.000000 39 H 6.282433 4.948540 4.291516 0.000000 40 H 4.739776 4.288342 4.949276 2.474887 0.000000 41 H 8.239559 8.838577 10.122327 7.367833 5.472341 42 H 11.080170 12.219814 13.899469 11.591203 9.509610 43 H 9.681045 11.097975 13.068810 11.517180 9.215146 44 H 6.043334 7.053067 8.983072 8.205635 6.031916 45 H 4.831172 5.465792 7.258976 6.560866 4.499855 46 H 5.806005 6.889747 8.470723 6.395670 4.056862 47 H 5.370623 6.979080 8.883883 7.560686 5.167545 48 H 6.700207 8.116082 9.932186 8.098392 5.710658 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441461 5.919380 4.469392 0.000000 45 H 4.560387 7.160312 6.041323 1.774007 0.000000 46 H 3.499754 6.436984 6.087593 4.752845 4.375518 47 H 4.900833 6.914255 6.022179 4.939786 4.826472 48 H 3.547588 5.178791 4.598590 4.434789 4.737024 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338052 0.0735402 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1355655337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0944589494 Hartrees. 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-44707.chk" B after Tr= -0.000007 -0.000005 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000055 -0.000000381 -0.000000184 2 9 0.000000037 -0.000000291 -0.000000154 3 9 0.000000306 0.000000347 0.000000232 4 8 0.000000076 0.000000056 0.000000113 5 7 -0.000000270 -0.000000157 0.000000201 6 7 -0.000000159 0.000000189 0.000000188 7 7 -0.000000212 0.000000266 0.000000328 8 7 0.000000139 -0.000000055 -0.000000184 9 7 -0.000000182 0.000000143 0.000000196 10 6 -0.000000330 0.000000194 0.000000294 11 6 -0.000000144 0.000000227 0.000000169 12 6 -0.000000031 0.000000103 -0.000000114 13 6 0.000000074 -0.000000055 -0.000000036 14 6 0.000000052 -0.000000159 -0.000000063 15 6 0.000000407 -0.000000061 -0.000000096 16 6 0.000000031 -0.000000116 -0.000000242 17 6 -0.000000028 -0.000000306 -0.000000194 18 6 -0.000000370 -0.000000132 -0.000000236 19 6 -0.000000125 0.000000070 -0.000000008 20 6 -0.000000130 -0.000000075 -0.000000007 21 6 -0.000000189 -0.000000134 -0.000000110 22 6 -0.000000172 -0.000000121 -0.000000039 23 6 -0.000000090 -0.000000036 0.000000147 24 6 0.000000014 0.000000028 0.000000106 25 6 0.000000028 -0.000000128 -0.000000017 26 6 -0.000000014 0.000000319 0.000000074 27 6 0.000000223 0.000000082 0.000000055 28 6 0.000000357 0.000000165 0.000000023 29 6 0.000000162 0.000000197 0.000000095 30 6 0.000000236 0.000000026 -0.000000049 31 6 0.000000126 0.000000117 0.000000026 32 1 -0.000000317 0.000000298 0.000000357 33 1 -0.000000210 0.000000170 0.000000170 34 1 0.000000068 0.000000069 0.000000071 35 1 0.000000038 -0.000000266 -0.000000186 36 1 -0.000000146 -0.000000368 -0.000000297 37 1 -0.000000275 -0.000000235 -0.000000175 38 1 -0.000000287 -0.000000128 -0.000000055 39 1 0.000000049 0.000000169 0.000000134 40 1 0.000000072 0.000000068 -0.000000020 41 1 0.000000240 0.000000218 0.000000100 42 1 0.000000314 0.000000176 0.000000069 43 1 0.000000131 -0.000000045 -0.000000063 44 1 -0.000000262 -0.000000151 -0.000000049 45 1 -0.000000223 -0.000000093 0.000000035 46 1 0.000000276 -0.000000009 -0.000000176 47 1 0.000000313 -0.000000136 -0.000000254 48 1 0.000000343 -0.000000060 -0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000407 RMS 0.000000184 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 0.000000049 Search for a local minimum. Step number 62 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 DE= 3.96D-11 DEPred=-7.68D-11 R=-5.15D-01 Trust test=-5.15D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 1 1 0 1 1 0 ITU= 0 0 Eigenvalues --- 0.00169 0.00291 0.00358 0.00495 0.00535 Eigenvalues --- 0.00709 0.00900 0.01282 0.01562 0.01648 Eigenvalues --- 0.01797 0.01869 0.01942 0.02036 0.02066 Eigenvalues --- 0.02134 0.02164 0.02176 0.02193 0.02215 Eigenvalues --- 0.02230 0.02240 0.02262 0.02272 0.02287 Eigenvalues --- 0.02310 0.02334 0.02376 0.02421 0.02510 Eigenvalues --- 0.02578 0.03284 0.03669 0.04520 0.05070 Eigenvalues --- 0.05195 0.05278 0.05429 0.05482 0.05574 Eigenvalues --- 0.05786 0.06169 0.06389 0.06753 0.07465 Eigenvalues --- 0.07705 0.08339 0.08669 0.09740 0.12140 Eigenvalues --- 0.14290 0.14848 0.15486 0.15625 0.15795 Eigenvalues --- 0.15863 0.15939 0.15976 0.16010 0.16015 Eigenvalues --- 0.16024 0.16036 0.16103 0.17198 0.18097 Eigenvalues --- 0.19352 0.20305 0.20505 0.21283 0.21840 Eigenvalues --- 0.22037 0.22620 0.22722 0.22959 0.23145 Eigenvalues --- 0.23570 0.23736 0.24463 0.24638 0.24893 Eigenvalues --- 0.25002 0.25214 0.25563 0.26115 0.26397 Eigenvalues --- 0.27086 0.27709 0.29469 0.30462 0.31279 Eigenvalues --- 0.32758 0.33150 0.34371 0.34466 0.34657 Eigenvalues --- 0.34786 0.34990 0.35033 0.35417 0.35541 Eigenvalues --- 0.35546 0.35588 0.35658 0.35776 0.35808 Eigenvalues --- 0.36019 0.36109 0.37040 0.37487 0.37819 Eigenvalues --- 0.38806 0.39780 0.40490 0.41791 0.42441 Eigenvalues --- 0.44130 0.45129 0.45283 0.45565 0.46163 Eigenvalues --- 0.46457 0.46962 0.47562 0.47888 0.48014 Eigenvalues --- 0.48518 0.49368 0.49969 0.50149 0.51743 Eigenvalues --- 0.53255 0.54030 0.54946 0.56392 0.56939 Eigenvalues --- 0.64110 0.67228 1.31361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-4.27230973D-12. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69241154D-03 Quartic linear search produced a step of -0.76033. Iteration 1 RMS(Cart)= 0.00003750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 -0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 -0.00000 0.00000 -0.00000 0.00000 3.25236 R3 2.56799 -0.00000 0.00000 -0.00000 0.00000 2.56799 R4 2.53436 -0.00000 -0.00000 0.00000 -0.00000 2.53436 R5 2.65095 0.00000 0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 0.00000 0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 0.00000 0.00000 -0.00000 0.00000 2.55414 R8 2.54570 0.00000 0.00000 -0.00000 0.00000 2.54570 R9 2.72666 0.00000 -0.00000 0.00000 -0.00000 2.72666 R10 2.48936 -0.00000 0.00000 -0.00000 -0.00000 2.48936 R11 2.56827 -0.00000 0.00000 -0.00000 0.00000 2.56827 R12 2.48546 0.00000 -0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 -0.00000 -0.00000 0.00000 0.00000 2.45421 R14 2.60921 0.00000 -0.00000 0.00000 -0.00000 2.60921 R15 2.18567 -0.00000 -0.00000 0.00000 0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 0.00000 -0.00000 2.04181 R17 2.04206 0.00000 0.00000 -0.00000 0.00000 2.04206 R18 2.93059 -0.00000 0.00000 0.00000 0.00000 2.93059 R19 2.06057 0.00000 0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 0.00000 -0.00000 0.00000 0.00000 2.05881 R21 2.95057 0.00000 -0.00000 0.00000 0.00000 2.95057 R22 2.87829 0.00000 -0.00000 0.00000 0.00000 2.87829 R23 2.89797 -0.00000 -0.00000 0.00000 -0.00000 2.89797 R24 2.84359 -0.00000 -0.00000 0.00000 -0.00000 2.84359 R25 2.06386 -0.00000 -0.00000 0.00000 0.00000 2.06386 R26 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 0.00000 0.00000 -0.00000 0.00000 2.06258 R29 2.57710 -0.00000 -0.00000 0.00000 0.00000 2.57710 R30 2.03926 -0.00000 -0.00000 0.00000 0.00000 2.03926 R31 2.78286 0.00000 -0.00000 0.00000 0.00000 2.78286 R32 2.71120 -0.00000 -0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 -0.00000 -0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 0.00000 0.00000 -0.00000 0.00000 2.64076 R35 2.61441 0.00000 0.00000 -0.00000 0.00000 2.61441 R36 2.04903 0.00000 -0.00000 0.00000 0.00000 2.04903 R37 2.64086 0.00000 0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 0.00000 0.00000 -0.00000 0.00000 2.63929 R40 2.61616 0.00000 0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 0.00000 0.00000 -0.00000 -0.00000 2.04824 R42 2.04644 0.00000 0.00000 -0.00000 0.00000 2.04644 R43 2.62958 0.00000 0.00000 -0.00000 0.00000 2.62958 R44 2.63054 -0.00000 0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 0.00000 -0.00000 0.00000 -0.00000 2.61577 R46 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R47 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R48 2.62515 -0.00000 -0.00000 0.00000 -0.00000 2.62515 R49 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R50 2.61111 0.00000 0.00000 -0.00000 0.00000 2.61111 R51 2.04715 -0.00000 -0.00000 0.00000 0.00000 2.04715 A1 1.55983 0.00000 0.00000 -0.00000 0.00000 1.55983 A2 1.87129 0.00000 0.00000 0.00000 0.00000 1.87129 A3 1.91139 -0.00000 -0.00000 0.00000 -0.00000 1.91139 A4 2.10248 0.00000 0.00000 0.00000 0.00000 2.10248 A5 2.26616 0.00000 -0.00000 -0.00000 -0.00000 2.26615 A6 1.78736 0.00000 0.00000 -0.00000 0.00000 1.78736 A7 1.78766 -0.00000 -0.00000 0.00000 0.00000 1.78767 A8 1.96260 -0.00000 -0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 0.00000 -0.00000 0.00000 -0.00000 2.00995 A10 2.12365 -0.00000 -0.00000 0.00000 0.00000 2.12365 A11 2.14956 -0.00000 0.00000 -0.00000 -0.00000 2.14956 A12 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 0.00000 -0.00000 0.00000 -0.00000 2.14303 A14 2.21180 -0.00000 0.00000 0.00000 0.00000 2.21180 A15 1.95291 -0.00000 0.00000 -0.00000 -0.00000 1.95291 A16 1.91093 0.00000 0.00000 -0.00000 -0.00000 1.91093 A17 1.85398 0.00000 0.00000 0.00000 0.00000 1.85399 A18 1.92479 -0.00000 -0.00000 -0.00000 -0.00000 1.92479 A19 1.91805 -0.00000 -0.00000 0.00001 0.00000 1.91806 A20 1.90135 -0.00000 -0.00000 -0.00000 -0.00000 1.90135 A21 1.91807 -0.00000 0.00000 0.00000 0.00000 1.91807 A22 1.92542 -0.00000 -0.00000 -0.00000 -0.00000 1.92542 A23 1.86601 0.00000 0.00000 -0.00000 -0.00000 1.86601 A24 1.91940 0.00000 0.00000 0.00000 0.00000 1.91941 A25 1.90638 -0.00000 -0.00000 0.00000 -0.00000 1.90637 A26 1.92782 0.00000 -0.00000 0.00000 -0.00000 1.92782 A27 1.93838 -0.00000 -0.00000 -0.00000 -0.00000 1.93838 A28 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A29 1.88523 0.00000 0.00000 0.00000 0.00000 1.88523 A30 1.91050 0.00000 0.00000 -0.00000 -0.00000 1.91050 A31 1.90815 -0.00000 -0.00000 0.00000 0.00000 1.90815 A32 1.89248 -0.00000 -0.00000 0.00000 0.00000 1.89248 A33 1.91398 0.00000 -0.00000 0.00000 0.00000 1.91399 A34 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A35 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.93000 A36 1.90149 -0.00000 0.00000 0.00000 0.00000 1.90150 A37 1.89358 -0.00000 -0.00000 -0.00000 -0.00000 1.89358 A38 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A39 1.98376 -0.00000 0.00000 0.00000 0.00000 1.98376 A40 2.13780 -0.00000 0.00000 0.00000 0.00000 2.13780 A41 2.16148 0.00000 -0.00000 -0.00000 -0.00000 2.16148 A42 1.92862 -0.00000 -0.00000 0.00000 -0.00000 1.92862 A43 2.11514 0.00000 0.00000 -0.00000 0.00000 2.11514 A44 2.23918 0.00000 -0.00000 0.00000 -0.00000 2.23918 A45 1.98987 0.00000 0.00000 -0.00000 0.00000 1.98988 A46 2.08302 -0.00000 -0.00000 0.00000 -0.00000 2.08302 A47 2.21023 -0.00000 0.00000 -0.00000 -0.00000 2.21023 A48 2.11537 -0.00000 -0.00000 0.00000 0.00000 2.11537 A49 2.09193 0.00000 -0.00000 0.00000 -0.00000 2.09193 A50 2.07588 -0.00000 0.00000 -0.00000 0.00000 2.07588 A51 2.10804 0.00000 -0.00000 0.00000 -0.00000 2.10804 A52 2.09622 -0.00000 -0.00000 -0.00000 -0.00000 2.09622 A53 2.07874 0.00000 0.00000 -0.00000 0.00000 2.07874 A54 2.09142 0.00000 0.00000 -0.00000 -0.00000 2.09142 A55 2.10213 -0.00000 -0.00000 0.00000 -0.00000 2.10213 A56 2.08959 0.00000 0.00000 -0.00000 0.00000 2.08960 A57 2.09402 0.00000 0.00000 -0.00000 -0.00000 2.09402 A58 2.09750 -0.00000 -0.00000 0.00000 -0.00000 2.09750 A59 2.09166 -0.00000 0.00000 -0.00000 0.00000 2.09166 A60 2.09290 0.00000 -0.00000 0.00000 -0.00000 2.09290 A61 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A62 2.10055 0.00000 0.00000 -0.00000 0.00000 2.10055 A63 2.10640 -0.00000 -0.00000 0.00000 -0.00000 2.10640 A64 2.08099 -0.00000 -0.00000 -0.00000 -0.00000 2.08099 A65 2.09578 0.00000 0.00000 0.00000 0.00000 2.09578 A66 2.10508 0.00000 0.00000 -0.00000 -0.00000 2.10508 A67 2.13234 -0.00000 -0.00000 0.00000 0.00000 2.13234 A68 2.04530 0.00000 -0.00000 -0.00000 -0.00000 2.04530 A69 2.09118 -0.00000 -0.00000 0.00000 0.00000 2.09118 A70 2.09001 0.00000 0.00000 -0.00000 0.00000 2.09001 A71 2.10194 -0.00000 -0.00000 0.00000 -0.00000 2.10194 A72 2.07174 0.00000 0.00000 -0.00000 0.00000 2.07174 A73 2.07411 0.00000 -0.00000 0.00000 -0.00000 2.07411 A74 2.13734 -0.00000 0.00000 -0.00000 -0.00000 2.13734 A75 2.06441 0.00000 0.00000 -0.00000 -0.00000 2.06441 A76 2.09257 -0.00000 -0.00000 0.00000 -0.00000 2.09257 A77 2.12621 0.00000 0.00000 -0.00000 0.00000 2.12621 A78 2.07805 0.00000 -0.00000 0.00000 -0.00000 2.07805 A79 2.12719 -0.00000 0.00000 -0.00000 0.00000 2.12719 A80 2.07795 -0.00000 -0.00000 0.00000 -0.00000 2.07795 A81 2.07980 -0.00000 0.00000 -0.00000 0.00000 2.07980 A82 2.05327 0.00000 -0.00000 0.00000 -0.00000 2.05327 A83 2.15009 0.00000 -0.00000 0.00000 0.00000 2.15009 A84 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13950 A85 3.14453 -0.00000 0.00000 -0.00000 0.00000 3.14453 D1 -0.00088 0.00000 -0.00000 0.00000 -0.00000 -0.00088 D2 3.12333 0.00000 -0.00000 0.00000 -0.00000 3.12333 D3 0.00786 -0.00000 0.00000 -0.00000 0.00000 0.00786 D4 -3.11158 -0.00000 0.00000 0.00000 0.00000 -3.11157 D5 1.15828 0.00000 -0.00001 -0.00001 -0.00002 1.15826 D6 -0.96100 0.00000 -0.00002 -0.00001 -0.00002 -0.96103 D7 -3.05786 -0.00000 -0.00002 -0.00000 -0.00002 -3.05788 D8 0.00897 -0.00000 0.00000 0.00000 0.00000 0.00897 D9 3.07335 -0.00000 -0.00001 -0.00000 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0.00323 D101 -3.11103 0.00000 0.00000 -0.00001 -0.00000 -3.11104 D102 0.01924 0.00000 0.00000 -0.00000 -0.00000 0.01924 D103 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00132 D104 3.12895 0.00000 0.00000 0.00000 0.00000 3.12895 D105 -0.02424 -0.00000 -0.00000 -0.00000 -0.00000 -0.02424 D106 3.10848 -0.00000 -0.00000 0.00000 0.00000 3.10848 D107 -3.13341 -0.00000 -0.00000 -0.00001 -0.00001 -3.13342 D108 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D109 -3.14079 -0.00000 -0.00000 0.00000 0.00000 -3.14079 D110 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D111 0.01220 -0.00000 0.00000 0.00000 0.00000 0.01220 D112 -3.12774 0.00000 0.00000 -0.00000 -0.00000 -3.12774 D113 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D114 -0.00177 0.00000 0.00000 -0.00000 0.00000 -0.00177 D115 -0.00148 -0.00000 -0.00000 0.00000 -0.00000 -0.00148 D116 3.13816 0.00000 0.00000 0.00000 0.00000 3.13817 D117 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D120 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D121 3.13450 0.00000 -0.00000 0.00001 0.00001 3.13450 D122 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D123 -0.00727 0.00000 -0.00000 0.00000 0.00000 -0.00727 D124 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 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 0.000038 0.000004 NO Predicted change in Energy=-5.801719D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003730 7.876356 6.631009 2 9 0 -2.037060 10.798946 2.860001 3 9 0 2.342068 9.517187 -0.057507 4 8 0 1.068454 8.394053 4.422429 5 7 0 1.132477 11.116154 5.112604 6 7 0 2.111623 10.809771 5.992495 7 7 0 2.806313 12.410061 4.556788 8 7 0 -0.505564 7.375444 6.475022 9 7 0 3.789936 4.382620 12.017806 10 6 0 3.088049 11.611729 5.619971 11 6 0 1.571617 12.064921 4.263046 12 6 0 -0.112558 10.386947 5.120479 13 6 0 -0.073888 9.166381 4.164601 14 6 0 -1.363279 8.304951 4.347099 15 6 0 -1.347134 7.085058 3.417934 16 6 0 -1.492511 7.846380 5.774447 17 6 0 -2.215675 7.206308 8.006548 18 6 0 -0.890180 7.013016 7.750617 19 6 0 3.003284 4.831819 11.298682 20 6 0 0.112419 6.461166 8.677373 21 6 0 -0.129325 6.399379 10.052985 22 6 0 0.812311 5.864627 10.914026 23 6 0 2.024276 5.386476 10.408580 24 6 0 2.280208 5.453524 9.037214 25 6 0 1.330370 5.986940 8.182884 26 6 0 0.038759 9.658146 2.727457 27 6 0 1.155002 9.346431 1.957299 28 6 0 1.257118 9.832226 0.665167 29 6 0 0.283152 10.631469 0.093092 30 6 0 -0.835688 10.950811 0.852047 31 6 0 -0.934611 10.461779 2.140559 32 1 0 4.037288 11.627606 6.135846 33 1 0 0.962276 12.462291 3.463972 34 1 0 0.964593 8.014223 5.312962 35 1 0 -2.224900 8.931381 4.106317 36 1 0 -2.763554 6.975206 8.907073 37 1 0 -1.054926 6.790281 10.460620 38 1 0 0.620370 5.822096 11.979914 39 1 0 3.222339 5.085597 8.647582 40 1 0 1.524195 6.036131 7.118575 41 1 0 1.941990 8.734736 2.376193 42 1 0 0.407179 10.991427 -0.920763 43 1 0 -1.632962 11.572194 0.462453 44 1 0 -0.928074 11.056576 4.845672 45 1 0 -0.261698 10.050303 6.145847 46 1 0 -0.449522 6.493807 3.603973 47 1 0 -2.225749 6.459095 3.588387 48 1 0 -1.344438 7.398984 2.372586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867904 0.000000 3 F 8.718149 5.415858 0.000000 4 O 4.661386 4.227163 4.790965 0.000000 5 N 5.469009 3.901385 5.545254 2.808963 0.000000 6 N 5.931228 5.198482 6.190832 3.064148 1.351594 7 N 7.655944 5.378945 5.465891 4.377959 2.187431 8 N 2.552661 5.209052 7.441102 2.779970 4.304912 9 N 9.347602 12.609065 13.201260 9.010428 10.004218 10 C 7.216992 5.877482 6.097323 3.983254 2.080211 11 C 6.639664 4.073546 5.074615 3.708618 1.347128 12 C 4.116265 2.997201 5.795965 2.419439 1.442885 13 C 4.041201 2.867281 4.877100 1.402822 2.481056 14 C 2.844472 2.980848 5.882148 2.434530 3.836360 15 C 3.700583 3.818410 5.621757 2.925329 5.026939 16 C 1.737349 4.184277 7.176857 2.947277 4.244999 17 C 1.721076 6.279004 9.546840 5.004213 5.905246 18 C 2.542827 6.290208 8.813915 4.101261 5.280719 19 C 8.193936 11.498826 12.302557 7.982226 9.014452 20 C 3.987575 7.568251 9.518862 4.770179 5.951219 21 C 4.706760 8.644922 10.865108 6.092337 6.946041 22 C 6.078935 9.865786 11.664300 6.971688 7.831829 23 C 6.763903 10.137570 11.256231 6.767062 7.853144 24 C 6.291259 9.239605 9.961483 5.604579 6.984643 25 C 4.976207 7.926416 9.021653 4.472563 5.981189 26 C 5.260155 2.372345 3.616784 2.351836 3.001822 27 C 6.426487 3.621316 2.344723 2.644122 3.617786 28 C 7.587590 4.074734 1.341128 4.027524 4.630734 29 C 7.819118 3.614861 2.345941 4.936182 5.113880 30 C 6.895584 2.344832 3.602874 4.786480 4.696100 31 C 5.579409 1.358924 4.057138 3.673512 3.678874 32 H 7.993309 6.950938 6.759087 4.712285 3.121944 33 H 6.840331 3.482458 4.793566 4.180965 2.135190 34 H 4.183759 4.773010 5.744413 0.973709 3.112926 35 H 2.844947 2.253084 6.207882 3.351840 4.130113 36 H 2.459720 7.191374 10.625099 6.067079 6.835532 37 H 4.432078 8.648895 11.384488 6.598528 7.217976 38 H 6.779740 10.723982 12.708952 7.995707 8.686153 39 H 7.114692 9.685027 9.807775 5.782476 7.295972 40 H 4.911849 7.314533 8.017656 3.610637 5.475764 41 H 6.580305 4.508645 2.587507 2.250824 3.716774 42 H 8.852526 4.506166 2.581160 5.977736 6.078085 43 H 7.320472 2.551361 4.504916 5.751490 5.429506 44 H 4.196377 2.288910 6.091363 3.354741 2.078623 45 H 3.532728 3.809089 6.748734 2.735441 2.036506 46 H 4.195040 4.648440 5.508197 2.566136 5.113196 47 H 3.445494 4.404596 6.596167 3.910430 5.940464 48 H 4.595139 3.503862 4.897189 3.318745 5.240244 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344779 6.324201 0.000000 9 N 8.968242 11.003367 7.624353 0.000000 10 C 1.317314 1.359068 5.620611 9.679098 0.000000 11 C 2.204088 1.315249 5.585581 11.138895 2.084753 12 C 2.426144 3.595907 3.325415 9.942561 3.463159 13 C 3.289132 4.355552 2.954969 9.974283 4.253901 14 C 4.588725 5.855031 2.475422 10.038926 5.689402 15 C 5.697795 6.848633 3.184078 10.375474 6.708992 16 C 4.671083 6.386686 1.298710 8.881520 5.931546 17 C 5.980540 8.012505 2.301881 7.754403 7.296092 18 C 5.149482 7.279608 1.380734 6.857942 6.443145 19 C 8.042797 10.145032 6.484577 1.156607 8.844327 20 C 5.487782 7.721763 2.463363 5.385440 6.688077 21 C 6.400078 8.657624 3.727745 4.825810 7.561197 22 C 7.096769 9.339872 4.870741 3.504415 8.138500 23 C 6.994395 9.175281 5.082220 2.591310 7.925665 24 C 6.163451 8.291225 4.244895 3.508566 7.088981 25 C 5.354238 7.522198 2.866251 4.830107 6.426213 26 C 4.035280 4.310319 4.421680 11.323121 4.634792 27 C 4.397647 4.343962 5.201162 11.523718 4.720532 28 C 5.483265 4.918328 6.549598 12.845068 5.573959 29 C 6.178839 5.427183 7.207829 13.912025 6.274930 30 C 5.927119 5.396174 6.671587 13.755424 6.210123 31 C 4.923216 4.860914 5.338269 12.523479 5.441552 32 H 2.097042 2.149641 6.231646 9.335333 1.080478 33 H 3.231911 2.144166 6.090729 12.101438 3.144948 34 H 3.097182 4.825674 1.979844 8.131791 4.188720 35 H 5.088365 6.133290 3.314788 10.929827 6.140264 36 H 6.853175 8.915494 3.342691 7.703661 8.157428 37 H 6.793193 9.019219 4.065612 5.629773 7.990149 38 H 7.934099 10.162796 5.829619 3.481333 8.947523 39 H 6.406977 8.399729 4.884740 3.489233 7.195475 40 H 4.939713 6.988101 2.515520 5.645365 5.981533 41 H 4.172791 4.360053 4.963728 10.738552 4.484711 42 H 7.122588 6.145887 8.282878 14.917303 7.095987 43 H 6.721947 6.096948 7.418539 14.650050 6.992103 44 H 3.258202 3.982590 4.047719 10.873859 4.127588 45 H 2.496591 4.184048 2.706048 9.111436 3.733015 46 H 5.558061 6.819852 3.003888 9.655190 6.540014 47 H 6.597039 7.853244 3.483015 10.561974 7.675508 48 H 6.056531 6.863699 4.187391 11.335365 6.923848 11 12 13 14 15 11 C 0.000000 12 C 2.527299 0.000000 13 C 3.334504 1.550800 0.000000 14 C 4.770540 2.548946 1.561376 0.000000 15 C 5.833727 3.914755 2.551583 1.533541 0.000000 16 C 5.428564 2.964190 2.519225 1.504763 2.480706 17 C 7.208572 4.782149 4.815567 3.914736 4.671664 18 C 6.614026 4.348072 4.261786 3.671083 4.357309 19 C 10.191546 8.873449 8.896770 8.913699 9.279516 20 C 7.281320 5.302251 5.264790 4.932394 5.493746 21 C 8.277378 6.342759 6.506338 6.140927 6.780643 22 C 9.124458 7.407560 7.565822 7.335728 7.895825 23 C 9.087031 7.585168 7.594553 7.532236 7.944855 24 C 8.185681 6.738309 6.562730 6.588081 6.884463 25 C 7.236380 5.551615 5.312945 5.228974 5.574912 26 C 3.240410 2.506113 1.523124 2.533789 3.003039 27 C 3.588904 3.563017 2.532740 3.624577 3.675316 28 C 4.246006 4.693989 3.802758 4.770290 4.680469 29 C 4.593848 5.048861 4.341791 5.120546 5.127323 30 C 4.321027 4.365818 3.838951 4.415236 4.667912 31 C 3.654613 3.092134 2.552577 3.115202 3.633746 32 H 3.127004 4.448756 5.181235 6.588305 7.550748 33 H 1.080609 2.864670 3.525271 4.844749 5.852361 34 H 4.228352 2.612877 1.929934 2.537007 3.130266 35 H 4.925158 2.758475 2.164596 1.092145 2.157140 36 H 8.140387 5.745089 5.875933 4.952005 5.670005 37 H 8.551636 6.507009 6.800598 6.305905 7.054906 38 H 9.971349 8.272055 8.529088 8.267968 8.875452 39 H 8.405951 7.187928 6.900364 7.063023 7.226836 40 H 6.671027 5.059738 4.591110 4.600666 4.799951 41 H 3.845455 3.805532 2.729191 3.872207 3.824265 42 H 5.420348 6.093613 5.424310 6.172685 6.096033 43 H 4.995660 5.041195 4.682366 5.083117 5.380609 44 H 2.757657 1.090408 2.183193 2.830092 4.241109 45 H 3.311295 1.089473 2.177596 2.737741 4.172812 46 H 5.962943 4.191643 2.756457 2.160423 1.090823 47 H 6.804443 4.716026 3.505984 2.174094 1.092175 48 H 5.817920 4.242213 2.819452 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734139 6.611647 5.701355 0.000000 20 C 3.594662 2.534811 1.472624 4.228845 0.000000 21 C 4.717836 3.031814 2.501270 3.717828 1.398058 22 C 5.971165 4.407066 3.771529 2.452553 2.418330 23 C 6.316178 5.201801 4.266668 1.434706 2.794142 24 C 5.532162 4.934317 3.760148 2.454301 2.417465 25 C 4.150511 3.753983 2.484056 3.720368 1.397432 26 C 3.861532 6.242017 5.752545 10.273643 6.754821 27 C 4.881608 7.248103 6.571919 10.538468 7.387228 28 C 6.132600 8.535315 7.922274 11.879596 8.767544 29 C 6.571720 8.977675 8.550298 12.907374 9.545180 30 C 5.856529 8.192224 7.943517 12.700864 9.071469 31 C 4.511841 6.830010 6.585491 11.448785 7.735058 32 H 6.708721 7.883333 6.941315 8.596904 6.968217 33 H 5.715846 7.639353 7.176455 11.125308 7.994705 34 H 2.505693 4.245260 3.222539 7.079039 3.802295 35 H 2.120443 4.264711 4.329263 9.791344 5.697331 36 H 3.491108 1.079132 2.201897 6.600782 2.930567 37 H 4.823592 2.746431 2.724127 4.583338 2.156613 38 H 6.860744 5.074134 4.646182 2.668896 3.401941 39 H 6.173057 5.871996 4.629504 2.672212 3.400688 40 H 3.766191 4.018014 2.680110 4.594711 2.145605 41 H 4.912545 7.164018 6.314264 9.796423 6.944157 42 H 7.637144 10.045066 9.628277 13.928221 10.617644 43 H 6.489892 8.735781 8.628740 13.577602 9.831270 44 H 3.389184 5.145252 4.979008 9.790021 6.073085 45 H 2.551492 3.920272 3.492189 8.027726 4.408003 46 H 2.761926 4.796833 4.202191 8.596081 5.104530 47 H 2.690922 4.480912 4.406215 9.457243 5.600430 48 H 3.434349 5.704183 5.410965 10.255155 6.538523 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397484 0.000000 24 C 2.780698 2.417881 1.396653 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019425 9.055886 9.010499 7.906705 6.701320 27 C 8.710611 9.615787 9.373422 8.157574 7.076358 28 C 10.091472 10.999036 10.737193 9.503206 8.444386 29 C 10.829599 11.836191 11.702596 10.526000 9.386855 30 C 10.289400 11.394235 11.422282 10.340500 9.114439 31 C 8.930737 10.057796 10.142676 9.109420 7.852644 32 H 7.748484 8.151282 7.826888 7.044470 6.582923 33 H 9.020287 9.952635 9.971087 9.051010 8.020835 34 H 5.125641 6.001322 5.830377 4.707236 3.532721 35 H 6.794507 8.060678 8.386916 7.530288 6.158577 36 H 2.929822 4.248301 5.263260 5.269914 4.273329 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146707 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398807 2.151045 1.083879 2.146604 40 H 3.387749 3.865442 3.390615 2.142934 1.082932 41 H 8.287181 9.077901 8.702692 7.433031 6.453070 42 H 11.907892 12.903892 12.743017 11.547204 10.429456 43 H 10.999875 12.156934 12.270450 11.237329 9.979051 44 H 7.031614 8.173751 8.474217 7.697812 6.476015 45 H 5.349065 6.434975 6.719215 5.995971 4.816131 46 H 6.457646 7.444794 7.324516 6.168770 4.938760 47 H 6.796292 7.952872 8.107296 7.141746 5.829092 48 H 7.839914 8.942148 8.942909 7.831995 6.550422 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383716 0.000000 30 C 2.439837 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611071 5.565212 6.393830 7.183363 7.219590 33 H 3.042790 3.466380 3.851945 3.895632 3.512748 34 H 3.200702 3.615454 4.999271 5.878894 5.635985 35 H 2.748380 4.026696 4.977699 5.028579 4.074099 36 H 7.296490 8.323289 9.605070 10.016833 9.187248 37 H 8.320012 9.150090 10.514270 11.136912 10.472953 38 H 10.033021 10.637649 12.021235 12.827327 12.339094 39 H 8.129654 8.196858 9.492710 10.610129 10.565921 40 H 5.882808 6.142732 7.491871 8.486149 8.306172 41 H 2.144379 1.081201 2.145028 3.400279 3.866460 42 H 3.901651 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716102 3.950507 4.873471 4.922885 3.996093 45 H 3.453904 4.477322 5.691416 6.104954 5.400435 46 H 3.319599 3.663808 4.763848 5.475705 5.252343 47 H 4.012870 4.735676 5.661589 5.993362 5.440160 48 H 2.672635 3.195655 3.950195 4.277161 3.896966 31 32 33 34 35 31 C 0.000000 32 H 6.483922 0.000000 33 H 3.058047 4.158281 0.000000 34 H 4.434146 4.814055 4.817061 0.000000 35 H 2.805561 7.113622 4.799794 3.531294 0.000000 36 H 7.828597 8.693444 8.580049 5.281692 5.211911 37 H 9.094932 8.248274 9.230053 5.663468 6.806637 38 H 10.988973 8.918094 10.804182 7.026532 8.930663 39 H 9.408768 7.054845 9.294800 4.979353 8.067562 40 H 7.100192 6.208541 7.414000 2.736099 5.613545 41 H 3.363486 5.185938 4.004719 3.177901 4.516079 42 H 3.384171 7.961039 4.658055 6.930641 6.036817 43 H 2.129966 8.021359 4.066529 6.552396 4.538946 44 H 2.769741 5.161923 2.731035 3.613373 2.597087 45 H 4.082212 4.579221 3.808970 2.518553 3.043983 46 H 4.256958 7.273082 6.134783 2.689243 3.057136 47 H 4.448002 8.510504 6.798334 3.945993 2.525955 48 H 3.098792 7.810656 5.670020 3.788926 2.475738 36 37 38 39 40 36 H 0.000000 37 H 2.316704 0.000000 38 H 4.714123 2.460133 0.000000 39 H 6.282426 4.948540 4.291516 0.000000 40 H 4.739766 4.288342 4.949276 2.474888 0.000000 41 H 8.239568 8.838572 10.122332 7.367892 5.472403 42 H 11.080159 12.219789 13.899456 11.591255 9.509660 43 H 9.681019 11.097935 13.068781 11.517215 9.215183 44 H 6.043306 7.053014 8.983033 8.205672 6.031964 45 H 4.831135 5.465731 7.258933 6.560907 4.499910 46 H 5.805976 6.889703 8.470670 6.395593 4.056778 47 H 5.370663 6.979118 8.883911 7.560662 5.167514 48 H 6.700224 8.116072 9.932160 8.098320 5.710590 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441457 5.919367 4.469378 0.000000 45 H 4.560400 7.160313 6.041315 1.774006 0.000000 46 H 3.499791 6.437061 6.087667 4.752861 4.375507 47 H 4.900817 6.914245 6.022179 4.939794 4.826476 48 H 3.547514 5.178798 4.598645 4.434805 4.737016 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771026 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338065 0.0735401 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1364028541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0952962482 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000039 0.000006 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000009 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000705 -0.000000121 2 9 0.000000131 -0.000000134 -0.000000103 3 9 0.000000418 0.000000336 0.000000189 4 8 0.000000197 0.000000263 0.000000532 5 7 0.000000135 0.000000164 -0.000000343 6 7 -0.000000525 0.000000200 0.000000520 7 7 -0.000000189 0.000000385 0.000000437 8 7 -0.000000088 0.000000056 -0.000000482 9 7 -0.000000198 0.000000225 0.000000094 10 6 -0.000000349 0.000000459 0.000000094 11 6 -0.000000308 -0.000000326 0.000000151 12 6 -0.000000335 0.000000117 -0.000000160 13 6 -0.000000239 -0.000000129 -0.000000339 14 6 0.000000172 0.000000004 0.000000056 15 6 0.000000175 0.000000050 -0.000000271 16 6 0.000000367 -0.000000344 -0.000000161 17 6 0.000000146 -0.000000133 -0.000000260 18 6 -0.000000331 -0.000000176 -0.000000071 19 6 0.000000050 -0.000000258 0.000000351 20 6 0.000000037 -0.000000076 -0.000000107 21 6 -0.000000149 -0.000000167 -0.000000177 22 6 -0.000000519 0.000000050 0.000000026 23 6 -0.000000004 0.000000021 0.000000016 24 6 -0.000000070 0.000000071 -0.000000162 25 6 -0.000000110 0.000000099 0.000000069 26 6 0.000000250 0.000000074 0.000000094 27 6 0.000000263 0.000000272 0.000000056 28 6 0.000000081 0.000000302 0.000000017 29 6 0.000000157 0.000000053 0.000000165 30 6 0.000000206 -0.000000170 0.000000061 31 6 0.000000020 -0.000000021 -0.000000370 32 1 -0.000000236 0.000000298 0.000000396 33 1 -0.000000008 0.000000131 0.000000314 34 1 -0.000000046 -0.000000085 0.000000047 35 1 0.000000223 -0.000000064 -0.000000039 36 1 -0.000000199 -0.000000309 -0.000000286 37 1 -0.000000296 -0.000000267 -0.000000124 38 1 -0.000000300 -0.000000192 0.000000001 39 1 0.000000121 0.000000151 0.000000129 40 1 0.000000100 0.000000056 0.000000007 41 1 0.000000253 0.000000237 0.000000150 42 1 0.000000330 0.000000246 0.000000126 43 1 0.000000198 -0.000000006 -0.000000047 44 1 -0.000000262 -0.000000160 0.000000207 45 1 -0.000000005 -0.000000283 -0.000000037 46 1 0.000000321 0.000000013 -0.000000254 47 1 0.000000357 -0.000000242 -0.000000176 48 1 0.000000168 -0.000000085 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000705 RMS 0.000000231 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 0.000000099 Search for a local minimum. Step number 63 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 DE= 7.69D-11 DEPred=-5.80D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 2.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 1 1 0 1 1 ITU= 0 0 0 Eigenvalues --- 0.00215 0.00337 0.00387 0.00474 0.00601 Eigenvalues --- 0.00826 0.00923 0.01167 0.01600 0.01627 Eigenvalues --- 0.01798 0.01869 0.01967 0.02035 0.02081 Eigenvalues --- 0.02129 0.02150 0.02176 0.02190 0.02211 Eigenvalues --- 0.02231 0.02240 0.02260 0.02271 0.02287 Eigenvalues --- 0.02313 0.02320 0.02343 0.02424 0.02494 Eigenvalues --- 0.02581 0.03126 0.03695 0.04410 0.05034 Eigenvalues --- 0.05222 0.05253 0.05356 0.05519 0.05580 Eigenvalues --- 0.05753 0.06189 0.06402 0.06931 0.07172 Eigenvalues --- 0.07765 0.08024 0.08560 0.09727 0.12346 Eigenvalues --- 0.14176 0.14823 0.15400 0.15593 0.15807 Eigenvalues --- 0.15847 0.15941 0.15984 0.16006 0.16010 Eigenvalues --- 0.16025 0.16031 0.16087 0.17181 0.18187 Eigenvalues --- 0.19246 0.20231 0.20749 0.21093 0.21747 Eigenvalues --- 0.22040 0.22462 0.22612 0.22984 0.23278 Eigenvalues --- 0.23499 0.23741 0.24275 0.24530 0.24799 Eigenvalues --- 0.24981 0.25186 0.25784 0.25889 0.26124 Eigenvalues --- 0.27204 0.27930 0.29356 0.30379 0.31254 Eigenvalues --- 0.32413 0.33100 0.34279 0.34500 0.34660 Eigenvalues --- 0.34801 0.34973 0.35006 0.35456 0.35520 Eigenvalues --- 0.35550 0.35587 0.35650 0.35723 0.35778 Eigenvalues --- 0.35994 0.36104 0.36996 0.37254 0.37840 Eigenvalues --- 0.38915 0.39640 0.40409 0.41172 0.42479 Eigenvalues --- 0.44045 0.44582 0.45417 0.45885 0.46110 Eigenvalues --- 0.46347 0.46688 0.47484 0.47759 0.47862 Eigenvalues --- 0.48243 0.49229 0.49832 0.50386 0.51483 Eigenvalues --- 0.53204 0.53269 0.54264 0.56286 0.56996 Eigenvalues --- 0.64156 0.66613 1.31441 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.00220511D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15495425D-03 Quartic linear search produced a step of -0.85029. Iteration 1 RMS(Cart)= 0.00002935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 0.00000 0.00000 3.28311 R2 3.25236 -0.00000 -0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 -0.00000 -0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 0.00000 -0.00000 0.00000 2.53436 R5 2.65095 0.00000 0.00000 0.00000 0.00000 2.65095 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55414 -0.00000 -0.00000 0.00000 -0.00000 2.55414 R8 2.54570 -0.00000 -0.00000 0.00000 -0.00000 2.54570 R9 2.72666 0.00000 0.00000 0.00000 0.00000 2.72666 R10 2.48936 0.00000 0.00000 0.00000 0.00000 2.48936 R11 2.56827 -0.00000 -0.00000 0.00000 -0.00000 2.56827 R12 2.48546 0.00000 0.00000 -0.00000 0.00000 2.48546 R13 2.45421 -0.00000 -0.00000 0.00000 -0.00000 2.45421 R14 2.60921 0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 -0.00000 -0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R18 2.93059 -0.00000 -0.00000 -0.00000 -0.00000 2.93059 R19 2.06057 -0.00000 0.00000 0.00000 0.00000 2.06057 R20 2.05881 0.00000 -0.00000 0.00000 -0.00000 2.05881 R21 2.95057 -0.00000 -0.00000 0.00000 -0.00000 2.95057 R22 2.87829 0.00000 -0.00000 0.00000 -0.00000 2.87829 R23 2.89797 0.00000 0.00000 -0.00000 0.00000 2.89797 R24 2.84359 -0.00000 0.00000 -0.00000 0.00000 2.84359 R25 2.06386 -0.00000 -0.00000 -0.00000 -0.00000 2.06386 R26 2.06136 -0.00000 0.00000 -0.00000 0.00000 2.06136 R27 2.06391 0.00000 0.00000 -0.00000 0.00000 2.06391 R28 2.06258 0.00000 -0.00000 0.00000 -0.00000 2.06258 R29 2.57710 -0.00000 -0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 0.00000 -0.00000 0.00000 0.00000 2.03926 R31 2.78286 -0.00000 -0.00000 0.00000 -0.00000 2.78286 R32 2.71120 0.00000 0.00000 0.00000 0.00000 2.71120 R33 2.64195 0.00000 0.00000 -0.00000 0.00000 2.64195 R34 2.64076 -0.00000 -0.00000 0.00000 -0.00000 2.64076 R35 2.61441 -0.00000 -0.00000 0.00000 -0.00000 2.61441 R36 2.04903 0.00000 -0.00000 0.00000 0.00000 2.04903 R37 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63929 0.00000 -0.00000 0.00000 0.00000 2.63929 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61617 R41 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 0.00000 -0.00000 0.00000 0.00000 2.04644 R43 2.62958 0.00000 -0.00000 0.00000 -0.00000 2.62958 R44 2.63054 -0.00000 0.00000 -0.00000 0.00000 2.63054 R45 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R46 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R47 2.61484 -0.00000 -0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 -0.00000 0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 -0.00000 -0.00000 2.61111 R51 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 0.00000 -0.00000 0.00000 0.00000 1.55983 A2 1.87129 -0.00000 -0.00000 -0.00000 -0.00000 1.87129 A3 1.91139 -0.00000 0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 -0.00000 -0.00000 0.00000 -0.00000 2.10248 A5 2.26615 0.00000 0.00000 -0.00000 0.00000 2.26616 A6 1.78736 -0.00000 -0.00000 0.00000 -0.00000 1.78736 A7 1.78767 -0.00000 -0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 -0.00000 0.00000 -0.00000 0.00000 1.96260 A9 2.00995 0.00000 0.00000 0.00000 0.00000 2.00995 A10 2.12365 0.00000 -0.00000 0.00000 -0.00000 2.12365 A11 2.14956 -0.00000 0.00000 -0.00000 -0.00000 2.14956 A12 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A13 2.14303 0.00000 0.00000 -0.00000 0.00000 2.14303 A14 2.21180 -0.00000 -0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 0.00000 0.00000 0.00000 0.00000 1.95291 A16 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A17 1.85399 -0.00000 -0.00000 0.00000 -0.00000 1.85398 A18 1.92479 -0.00000 0.00000 -0.00000 0.00000 1.92479 A19 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91805 A20 1.90135 0.00000 0.00000 -0.00000 0.00000 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D118 3.14123 -0.00000 -0.00000 0.00000 -0.00000 3.14123 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 0.00162 0.00000 -0.00000 0.00000 0.00000 0.00162 D121 3.13450 -0.00000 -0.00000 0.00000 -0.00000 3.13450 D122 0.00165 -0.00000 -0.00000 0.00000 -0.00000 0.00165 D123 -0.00727 0.00000 -0.00000 0.00000 -0.00000 -0.00727 D124 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-7.472683D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003741 7.876323 6.631010 2 9 0 -2.037050 10.798951 2.859995 3 9 0 2.342081 9.517162 -0.057495 4 8 0 1.068443 8.394043 4.422439 5 7 0 1.132487 11.116153 5.112594 6 7 0 2.111623 10.809796 5.992506 7 7 0 2.806323 12.410061 4.556777 8 7 0 -0.505566 7.375453 6.475027 9 7 0 3.789950 4.382632 12.017803 10 6 0 3.088048 11.611753 5.619980 11 6 0 1.571633 12.064907 4.263024 12 6 0 -0.112550 10.386949 5.120479 13 6 0 -0.073891 9.166380 4.164605 14 6 0 -1.363292 8.304967 4.347108 15 6 0 -1.347182 7.085087 3.417925 16 6 0 -1.492517 7.846381 5.774453 17 6 0 -2.215679 7.206278 8.006546 18 6 0 -0.890181 7.013009 7.750618 19 6 0 3.003295 4.831827 11.298680 20 6 0 0.112423 6.461165 8.677373 21 6 0 -0.129332 6.399352 10.052982 22 6 0 0.812307 5.864603 10.914022 23 6 0 2.024285 5.386482 10.408579 24 6 0 2.280227 5.453557 9.037216 25 6 0 1.330387 5.986969 8.182886 26 6 0 0.038762 9.658138 2.727459 27 6 0 1.155006 9.346415 1.957306 28 6 0 1.257129 9.832207 0.665174 29 6 0 0.283169 10.631453 0.093093 30 6 0 -0.835672 10.950802 0.852043 31 6 0 -0.934602 10.461774 2.140556 32 1 0 4.037280 11.627645 6.135866 33 1 0 0.962300 12.462258 3.463936 34 1 0 0.964570 8.014207 5.312969 35 1 0 -2.224906 8.931415 4.106347 36 1 0 -2.763558 6.975162 8.907067 37 1 0 -1.054944 6.790229 10.460615 38 1 0 0.620357 5.822051 11.979908 39 1 0 3.222369 5.085654 8.647586 40 1 0 1.524220 6.036181 7.118580 41 1 0 1.941991 8.734718 2.376206 42 1 0 0.407203 10.991409 -0.920761 43 1 0 -1.632941 11.572189 0.462445 44 1 0 -0.928069 11.056579 4.845680 45 1 0 -0.261679 10.050304 6.145848 46 1 0 -0.449553 6.493844 3.603912 47 1 0 -2.225780 6.459111 3.588414 48 1 0 -1.344542 7.399027 2.372581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867936 0.000000 3 F 8.718157 5.415858 0.000000 4 O 4.661384 4.227163 4.790966 0.000000 5 N 5.469046 3.901383 5.545242 2.808968 0.000000 6 N 5.931264 5.198483 6.190842 3.064179 1.351594 7 N 7.655982 5.378941 5.465884 4.377975 2.187431 8 N 2.552661 5.209054 7.441093 2.779955 4.304914 9 N 9.347602 12.609066 13.201233 9.010415 10.004216 10 C 7.217029 5.877482 6.097335 3.983285 2.080211 11 C 6.639701 4.073540 5.074591 3.708619 1.347127 12 C 4.116300 2.997204 5.795960 2.419438 1.442886 13 C 4.041215 2.867280 4.877100 1.402822 2.481058 14 C 2.844470 2.980841 5.882154 2.434532 3.836359 15 C 3.700561 3.818376 5.621761 2.925348 5.026943 16 C 1.737349 4.184287 7.176857 2.947269 4.245011 17 C 1.721075 6.279028 9.546838 5.004205 5.905277 18 C 2.542827 6.290220 8.813906 4.101249 5.280734 19 C 8.193936 11.498829 12.302532 7.982213 9.014452 20 C 3.987575 7.568257 9.518846 4.770163 5.951227 21 C 4.706758 8.644937 10.865099 6.092329 6.946067 22 C 6.078934 9.865799 11.664287 6.971680 7.831850 23 C 6.763903 10.137573 11.256208 6.767047 7.853145 24 C 6.291259 9.239599 9.961450 5.604556 6.984623 25 C 4.976207 7.926410 9.021622 4.472536 5.981170 26 C 5.260170 2.372344 3.616784 2.351836 3.001818 27 C 6.426496 3.621316 2.344723 2.644123 3.617778 28 C 7.587601 4.074733 1.341128 4.027525 4.630724 29 C 7.819135 3.614861 2.345941 4.936182 5.113870 30 C 6.895607 2.344832 3.602873 4.786481 4.696093 31 C 5.579433 1.358923 4.057138 3.673512 3.678870 32 H 7.993345 6.950939 6.759110 4.712325 3.121944 33 H 6.840369 3.482447 4.793523 4.180953 2.135190 34 H 4.183746 4.773008 5.744415 0.973709 3.112944 35 H 2.844947 2.253081 6.207902 3.351840 4.130097 36 H 2.459719 7.191402 10.625097 6.067071 6.835569 37 H 4.432075 8.648920 11.384489 6.598527 7.218019 38 H 6.779737 10.724000 12.708944 7.995703 8.686185 39 H 7.114693 9.685012 9.807732 5.782448 7.295937 40 H 4.911851 7.314518 8.017617 3.610599 5.475724 41 H 6.580308 4.508644 2.587507 2.250826 3.716766 42 H 8.852544 4.506165 2.581160 5.977737 6.078073 43 H 7.320499 2.551361 4.504916 5.751490 5.429498 44 H 4.196408 2.288920 6.091372 3.354742 2.078626 45 H 3.532772 3.809101 6.748724 2.735428 2.036504 46 H 4.195050 4.648387 5.508137 2.566137 5.113191 47 H 3.445446 4.404592 6.596187 3.910431 5.940465 48 H 4.595102 3.503801 4.897240 3.318806 5.240264 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344792 6.324205 0.000000 9 N 8.968245 11.003365 7.624356 0.000000 10 C 1.317315 1.359068 5.620623 9.679101 0.000000 11 C 2.204088 1.315250 5.585579 11.138891 2.084753 12 C 2.426144 3.595909 3.325412 9.942555 3.463160 13 C 3.289150 4.355559 2.954963 9.974278 4.253918 14 C 4.588740 5.855036 2.475425 10.038933 5.689417 15 C 5.697829 6.848645 3.184101 10.375514 6.709025 16 C 4.671103 6.386700 1.298710 8.881522 5.931565 17 C 5.980571 8.012537 2.301880 7.754402 7.296124 18 C 5.149503 7.279624 1.380734 6.857943 6.443165 19 C 8.042803 10.145032 6.484580 1.156607 8.844332 20 C 5.487796 7.721772 2.463364 5.385441 6.688091 21 C 6.400107 8.657654 3.727746 4.825811 7.561228 22 C 7.096793 9.339897 4.870743 3.504416 8.138527 23 C 6.994402 9.175284 5.082222 2.591311 7.925672 24 C 6.163439 8.291204 4.244896 3.508567 7.088967 25 C 5.354227 7.522178 2.866251 4.830107 6.426201 26 C 4.035294 4.310322 4.421674 11.323112 4.634806 27 C 4.397662 4.343963 5.201153 11.523700 4.720549 28 C 5.483276 4.918324 6.549590 12.845047 5.573971 29 C 6.178845 5.427175 7.207824 13.912009 6.274935 30 C 5.927123 5.396167 6.671584 13.755414 6.210125 31 C 4.923223 4.860912 5.338267 12.523473 5.441558 32 H 2.097043 2.149641 6.231663 9.335340 1.080478 33 H 3.231910 2.144166 6.090722 12.101430 3.144947 34 H 3.097227 4.825703 1.979820 8.131784 4.188765 35 H 5.088358 6.133280 3.314784 10.929824 6.140259 36 H 6.853209 8.915532 3.342690 7.703659 8.157464 37 H 6.793236 9.019268 4.065614 5.629774 7.990195 38 H 7.934133 10.162834 5.829621 3.481334 8.947561 39 H 6.406950 8.399687 4.884741 3.489233 7.195444 40 H 4.939685 6.988059 2.515521 5.645365 5.981502 41 H 4.172811 4.360058 4.963716 10.738529 4.484734 42 H 7.122591 6.145875 8.282872 14.917284 7.095988 43 H 6.721947 6.096937 7.418538 14.650043 6.992100 44 H 3.258195 3.982595 4.047711 10.873850 4.127585 45 H 2.496578 4.184045 2.706043 9.111425 3.733005 46 H 5.558097 6.819846 3.003943 9.655267 6.540041 47 H 6.597058 7.853253 3.483009 10.561977 7.675529 48 H 6.056589 6.863734 4.187421 11.335429 6.923908 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334501 1.550799 0.000000 14 C 4.770535 2.548942 1.561376 0.000000 15 C 5.833719 3.914754 2.551584 1.533541 0.000000 16 C 5.428572 2.964199 2.519228 1.504763 2.480709 17 C 7.208603 4.782175 4.815574 3.914736 4.671661 18 C 6.614039 4.348082 4.261786 3.671085 4.357324 19 C 10.191544 8.873446 8.896766 8.913705 9.279554 20 C 7.281325 5.302253 5.264786 4.932396 5.493771 21 C 8.277404 6.342776 6.506343 6.140930 6.780662 22 C 9.124480 7.407572 7.565825 7.335732 7.895850 23 C 9.087029 7.585165 7.594549 7.532241 7.944891 24 C 8.185656 6.738291 6.562717 6.588086 6.884506 25 C 7.236356 5.551597 5.312930 5.228978 5.574952 26 C 3.240399 2.506113 1.523124 2.533790 3.003027 27 C 3.588887 3.563014 2.532739 3.624582 3.675317 28 C 4.245985 4.693986 3.802757 4.770295 4.680464 29 C 4.593828 5.048860 4.341791 5.120549 5.127306 30 C 4.321011 4.365819 3.838951 4.415235 4.667884 31 C 3.654602 3.092137 2.552577 3.115199 3.633719 32 H 3.127004 4.448756 5.181257 6.588325 7.550793 33 H 1.080609 2.864673 3.525258 4.844734 5.852333 34 H 4.228366 2.612880 1.929933 2.537000 3.130280 35 H 4.925142 2.758458 2.164594 1.092145 2.157139 36 H 8.140425 5.745118 5.875941 4.952005 5.669999 37 H 8.551682 6.507039 6.800610 6.305908 7.054915 38 H 9.971384 8.272075 8.529096 8.267973 8.875473 39 H 8.405908 7.187899 6.900345 7.063028 7.226886 40 H 6.670981 5.059704 4.591086 4.600671 4.800000 41 H 3.845439 3.805527 2.729191 3.872214 3.824280 42 H 5.420325 6.093611 5.424310 6.172688 6.096017 43 H 4.995644 5.041196 4.682366 5.083115 5.380577 44 H 2.757666 1.090408 2.183194 2.830081 4.241095 45 H 3.311296 1.089473 2.177593 2.737740 4.172816 46 H 5.962916 4.191636 2.756437 2.160423 1.090824 47 H 6.804439 4.716023 3.505985 2.174095 1.092176 48 H 5.817928 4.242219 2.819475 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611646 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228845 0.000000 21 C 4.717836 3.031811 2.501269 3.717828 1.398058 22 C 5.971166 4.407064 3.771529 2.452553 2.418330 23 C 6.316179 5.201799 4.266668 1.434707 2.794143 24 C 5.532163 4.934317 3.760148 2.454301 2.417465 25 C 4.150512 3.753984 2.484056 3.720369 1.397432 26 C 3.861535 6.242024 5.752544 10.273634 6.754816 27 C 4.881607 7.248103 6.571913 10.538451 7.387215 28 C 6.132601 8.535317 7.922269 11.879577 8.767532 29 C 6.571723 8.977683 8.550297 12.907360 9.545173 30 C 5.856534 8.192239 7.943520 12.700856 9.071467 31 C 4.511847 6.830026 6.585496 11.448781 7.735058 32 H 6.708744 7.883364 6.941338 8.596913 6.968234 33 H 5.715850 7.639384 7.176465 11.125303 7.994707 34 H 2.505676 4.245243 3.222519 7.079031 3.802277 35 H 2.120441 4.264708 4.329259 9.791341 5.697326 36 H 3.491108 1.079132 2.201897 6.600780 2.930567 37 H 4.823593 2.746427 2.724126 4.583339 2.156613 38 H 6.860745 5.074130 4.646182 2.668897 3.401941 39 H 6.173059 5.871996 4.629505 2.672213 3.400688 40 H 3.766192 4.018017 2.680112 4.594711 2.145605 41 H 4.912543 7.164012 6.314253 9.796401 6.944140 42 H 7.637148 10.045075 9.628276 13.928205 10.617636 43 H 6.489899 8.735801 8.628747 13.577598 9.831272 44 H 3.389187 5.145272 4.979012 9.790014 6.073082 45 H 2.551505 3.920305 3.492201 8.027717 4.408003 46 H 2.761952 4.796869 4.202244 8.596158 5.104596 47 H 2.690903 4.480875 4.406196 9.457245 5.600420 48 H 3.434349 5.704173 5.410982 10.255216 6.538558 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019428 9.055887 9.010491 7.906687 6.701302 27 C 8.710607 9.615780 9.373405 8.157548 7.076332 28 C 10.091468 10.999029 10.737176 9.503179 8.444360 29 C 10.829600 11.836188 11.702583 10.525977 9.386834 30 C 10.289407 11.394239 11.422276 10.340483 9.114423 31 C 8.930746 10.057802 10.142673 9.109407 7.852631 32 H 7.748516 8.151312 7.826899 7.044461 6.582916 33 H 9.020312 9.952655 9.971083 9.050983 8.020808 34 H 5.125632 6.001315 5.830366 4.707218 3.532696 35 H 6.794501 8.060672 8.386912 7.530285 6.158574 36 H 2.929817 4.248296 5.263258 5.269914 4.273330 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146708 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398807 2.151046 1.083880 2.146604 40 H 3.387749 3.865442 3.390615 2.142933 1.082932 41 H 8.287172 9.077889 8.702671 7.433000 6.453040 42 H 11.907893 12.903889 12.743002 11.547179 10.429434 43 H 10.999886 12.156942 12.270446 11.237315 9.979038 44 H 7.031624 8.173757 8.474210 7.697791 6.475995 45 H 5.349081 6.434984 6.719207 5.995947 4.816107 46 H 6.457707 7.444861 7.324590 6.168849 4.938838 47 H 6.796271 7.952857 8.107295 7.141756 5.829100 48 H 7.839939 8.942185 8.942963 7.832060 6.550481 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611091 5.565238 6.393850 7.183374 7.219596 33 H 3.042764 3.466345 3.851904 3.895594 3.512718 34 H 3.200701 3.615455 4.999272 5.878894 5.635985 35 H 2.748390 4.026711 4.977717 5.028596 4.074112 36 H 7.296500 8.323290 9.605074 10.016843 9.187266 37 H 8.320024 9.150094 10.514276 11.136924 10.472970 38 H 10.033027 10.637648 12.021234 12.827331 12.339104 39 H 8.129628 8.196824 9.492673 10.610096 10.565895 40 H 5.882779 6.142696 7.491836 8.486118 8.306147 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716111 3.950514 4.873481 4.922897 3.996106 45 H 3.453902 4.477314 5.691409 6.104952 5.400438 46 H 3.319544 3.663752 4.763781 5.475631 5.252270 47 H 4.012875 4.735689 5.661605 5.993374 5.440167 48 H 2.672648 3.195703 3.950228 4.277159 3.896933 31 32 33 34 35 31 C 0.000000 32 H 6.483932 0.000000 33 H 3.058024 4.158281 0.000000 34 H 4.434146 4.814109 4.817063 0.000000 35 H 2.805569 7.113620 4.799774 3.531284 0.000000 36 H 7.828616 8.693478 8.580089 5.281675 5.211908 37 H 9.094950 8.248320 9.230098 5.663463 6.806630 38 H 10.988985 8.918134 10.804216 7.026529 8.930657 39 H 9.408747 7.054819 9.294753 4.979332 8.067560 40 H 7.100169 6.208516 7.413950 2.736060 5.613544 41 H 3.363486 5.185973 4.004685 3.177903 4.516094 42 H 3.384171 7.961046 4.658014 6.930641 6.036836 43 H 2.129966 8.021359 4.066503 6.552395 4.538957 44 H 2.769753 5.161918 2.731053 3.613373 2.597060 45 H 4.082218 4.579209 3.808977 2.518545 3.043968 46 H 4.256895 7.273128 6.134728 2.689261 3.057134 47 H 4.448005 8.510534 6.798318 3.945979 2.525973 48 H 3.098759 7.810732 5.669999 3.788974 2.475721 36 37 38 39 40 36 H 0.000000 37 H 2.316695 0.000000 38 H 4.714117 2.460132 0.000000 39 H 6.282427 4.948540 4.291517 0.000000 40 H 4.739770 4.288342 4.949276 2.474888 0.000000 41 H 8.239562 8.838571 10.122325 7.367853 5.472362 42 H 11.080170 12.219800 13.899460 11.591220 9.509628 43 H 9.681043 11.097956 13.068795 11.517192 9.215160 44 H 6.043331 7.053037 8.983046 8.205642 6.031931 45 H 4.831173 5.465764 7.258951 6.560871 4.499870 46 H 5.806010 6.889755 8.470734 6.395675 4.056862 47 H 5.370622 6.979086 8.883891 7.560683 5.167537 48 H 6.700207 8.116083 9.932191 8.098398 5.710661 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441462 5.919379 4.469390 0.000000 45 H 4.560387 7.160311 6.041321 1.774007 0.000000 46 H 3.499752 6.436986 6.087594 4.752843 4.375517 47 H 4.900832 6.914260 6.022185 4.939785 4.826472 48 H 3.547588 5.178795 4.598595 4.434789 4.737025 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338054 0.0735402 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1356186219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0945120373 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000011 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000028 -0.000012 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000047 -0.000000318 -0.000000287 2 9 0.000000012 -0.000000139 -0.000000124 3 9 0.000000380 0.000000330 0.000000172 4 8 0.000000064 0.000000080 0.000000064 5 7 -0.000000165 0.000000181 0.000000017 6 7 -0.000000208 0.000000165 0.000000339 7 7 -0.000000353 0.000000192 0.000000293 8 7 -0.000000023 -0.000000098 -0.000000131 9 7 -0.000000104 0.000000057 0.000000233 10 6 -0.000000322 0.000000185 0.000000247 11 6 -0.000000173 0.000000184 0.000000225 12 6 -0.000000152 -0.000000135 0.000000068 13 6 0.000000055 0.000000067 0.000000007 14 6 0.000000084 -0.000000085 -0.000000133 15 6 0.000000300 -0.000000082 -0.000000167 16 6 0.000000117 -0.000000186 -0.000000190 17 6 -0.000000083 -0.000000295 -0.000000252 18 6 -0.000000011 -0.000000195 -0.000000098 19 6 -0.000000233 0.000000141 -0.000000018 20 6 -0.000000037 -0.000000126 -0.000000119 21 6 -0.000000203 -0.000000175 -0.000000125 22 6 -0.000000192 -0.000000104 -0.000000039 23 6 -0.000000074 -0.000000022 0.000000065 24 6 -0.000000042 0.000000066 0.000000075 25 6 -0.000000012 0.000000027 0.000000054 26 6 0.000000099 0.000000039 0.000000016 27 6 0.000000214 0.000000166 0.000000088 28 6 0.000000277 0.000000210 0.000000120 29 6 0.000000259 0.000000146 0.000000029 30 6 0.000000122 0.000000028 0.000000002 31 6 0.000000110 -0.000000018 -0.000000026 32 1 -0.000000328 0.000000294 0.000000393 33 1 -0.000000163 0.000000111 0.000000152 34 1 0.000000056 0.000000083 0.000000019 35 1 0.000000048 -0.000000187 -0.000000178 36 1 -0.000000167 -0.000000346 -0.000000321 37 1 -0.000000222 -0.000000257 -0.000000135 38 1 -0.000000283 -0.000000140 -0.000000046 39 1 0.000000023 0.000000142 0.000000134 40 1 0.000000081 0.000000032 0.000000047 41 1 0.000000223 0.000000225 0.000000145 42 1 0.000000283 0.000000194 0.000000066 43 1 0.000000138 -0.000000026 -0.000000084 44 1 -0.000000144 -0.000000074 -0.000000013 45 1 -0.000000179 -0.000000054 -0.000000011 46 1 0.000000302 -0.000000040 -0.000000116 47 1 0.000000321 -0.000000175 -0.000000283 48 1 0.000000353 -0.000000068 -0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000393 RMS 0.000000174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000025 Search for a local minimum. Step number 64 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 33 34 35 36 37 38 39 40 41 42 43 44 45 46 49 50 51 52 53 30 54 55 56 58 59 60 61 63 64 DE= -7.64D-11 DEPred=-7.47D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 1 1 0 1 ITU= 1 0 0 0 Eigenvalues --- 0.00100 0.00140 0.00245 0.00347 0.00475 Eigenvalues --- 0.00769 0.00948 0.01153 0.01525 0.01589 Eigenvalues --- 0.01818 0.01864 0.01984 0.02059 0.02080 Eigenvalues --- 0.02121 0.02149 0.02177 0.02183 0.02200 Eigenvalues --- 0.02226 0.02238 0.02257 0.02271 0.02287 Eigenvalues --- 0.02300 0.02325 0.02350 0.02440 0.02470 Eigenvalues --- 0.02581 0.03315 0.03371 0.04512 0.04885 Eigenvalues --- 0.04952 0.05252 0.05392 0.05475 0.05563 Eigenvalues --- 0.05800 0.05929 0.05999 0.06277 0.06992 Eigenvalues --- 0.07787 0.08175 0.08636 0.09771 0.12616 Eigenvalues --- 0.14097 0.14591 0.15431 0.15629 0.15777 Eigenvalues --- 0.15842 0.15908 0.15961 0.16001 0.16009 Eigenvalues --- 0.16023 0.16050 0.16115 0.17389 0.18196 Eigenvalues --- 0.19190 0.20066 0.20859 0.21384 0.21429 Eigenvalues --- 0.22030 0.22603 0.22855 0.22926 0.23337 Eigenvalues --- 0.23466 0.23730 0.24347 0.24562 0.24793 Eigenvalues --- 0.24902 0.25110 0.25670 0.26247 0.26384 Eigenvalues --- 0.26936 0.27560 0.29971 0.30687 0.31093 Eigenvalues --- 0.32780 0.33262 0.34121 0.34367 0.34530 Eigenvalues --- 0.34762 0.34944 0.35060 0.35431 0.35500 Eigenvalues --- 0.35543 0.35577 0.35645 0.35735 0.35794 Eigenvalues --- 0.36005 0.36126 0.36518 0.37237 0.37771 Eigenvalues --- 0.38905 0.39539 0.41172 0.42350 0.42826 Eigenvalues --- 0.44198 0.44397 0.45424 0.45775 0.46119 Eigenvalues --- 0.46409 0.46893 0.47184 0.47627 0.47888 Eigenvalues --- 0.48625 0.49125 0.49717 0.50626 0.52205 Eigenvalues --- 0.52970 0.53365 0.54604 0.56465 0.57047 Eigenvalues --- 0.64984 0.66806 1.31568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.21353881D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.97357158D-04 Quartic linear search produced a step of -0.05501. Iteration 1 RMS(Cart)= 0.00001359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 -0.00000 -0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 -0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 -0.00000 0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 -0.00000 0.00000 0.00000 2.53436 R5 2.65095 -0.00000 -0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 -0.00000 -0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 0.00000 0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 -0.00000 0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 0.00000 -0.00000 0.00000 0.00000 2.72666 R10 2.48936 -0.00000 -0.00000 0.00000 0.00000 2.48936 R11 2.56827 0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 -0.00000 -0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 -0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 0.00000 -0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R18 2.93059 0.00000 0.00000 0.00000 0.00000 2.93059 R19 2.06057 -0.00000 -0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 0.00000 -0.00000 -0.00000 2.05881 R21 2.95057 0.00000 0.00000 0.00000 0.00000 2.95057 R22 2.87829 -0.00000 0.00000 0.00000 0.00000 2.87829 R23 2.89797 0.00000 -0.00000 0.00000 0.00000 2.89797 R24 2.84359 -0.00000 -0.00000 0.00000 0.00000 2.84359 R25 2.06386 0.00000 0.00000 -0.00000 -0.00000 2.06386 R26 2.06136 -0.00000 -0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 0.00000 -0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 0.00000 0.00000 0.00000 0.00000 2.57710 R30 2.03926 -0.00000 -0.00000 0.00000 0.00000 2.03926 R31 2.78286 0.00000 0.00000 -0.00000 -0.00000 2.78286 R32 2.71120 -0.00000 -0.00000 0.00000 0.00000 2.71120 R33 2.64195 0.00000 -0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 -0.00000 0.00000 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1.87129 -0.00000 0.00000 0.00000 0.00000 1.87129 A3 1.91139 0.00000 0.00000 0.00000 0.00000 1.91139 A4 2.10248 -0.00000 0.00000 -0.00000 -0.00000 2.10248 A5 2.26616 0.00000 -0.00000 0.00000 0.00000 2.26616 A6 1.78736 -0.00000 0.00000 -0.00000 -0.00000 1.78736 A7 1.78766 0.00000 0.00000 0.00000 0.00000 1.78767 A8 1.96260 0.00000 -0.00000 0.00000 0.00000 1.96260 A9 2.00995 0.00000 -0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 0.00000 0.00000 0.00000 0.00000 2.14956 A12 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 0.00000 -0.00000 0.00000 0.00000 2.14303 A14 2.21180 -0.00000 0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 0.00000 -0.00000 -0.00000 -0.00000 1.95291 A16 1.91093 -0.00000 -0.00000 0.00000 0.00000 1.91093 A17 1.85398 -0.00000 0.00000 -0.00000 -0.00000 1.85398 A18 1.92479 -0.00000 -0.00000 0.00000 0.00000 1.92479 A19 1.91805 0.00000 0.00000 0.00000 0.00000 1.91806 A20 1.90135 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00055 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14016 0.00000 -0.00000 0.00000 -0.00000 -3.14016 D120 0.00162 0.00000 -0.00000 0.00000 0.00000 0.00162 D121 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D122 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D123 -0.00727 0.00000 0.00000 0.00000 0.00000 -0.00727 D124 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.482909D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003736 7.876336 6.631014 2 9 0 -2.037057 10.798943 2.859987 3 9 0 2.342087 9.517169 -0.057490 4 8 0 1.068444 8.394053 4.422443 5 7 0 1.132477 11.116160 5.112598 6 7 0 2.111602 10.809812 5.992525 7 7 0 2.806323 12.410052 4.556779 8 7 0 -0.505566 7.375451 6.475025 9 7 0 3.789949 4.382615 12.017795 10 6 0 3.088034 11.611759 5.619997 11 6 0 1.571635 12.064898 4.263017 12 6 0 -0.112559 10.386954 5.120477 13 6 0 -0.073893 9.166384 4.164606 14 6 0 -1.363291 8.304966 4.347107 15 6 0 -1.347173 7.085083 3.417927 16 6 0 -1.492516 7.846382 5.774453 17 6 0 -2.215674 7.206292 8.006550 18 6 0 -0.890178 7.013013 7.750619 19 6 0 3.003295 4.831814 11.298673 20 6 0 0.112426 6.461166 8.677372 21 6 0 -0.129321 6.399366 10.052983 22 6 0 0.812317 5.864613 10.914021 23 6 0 2.024286 5.386474 10.408574 24 6 0 2.280220 5.453536 9.037209 25 6 0 1.330381 5.986953 8.182881 26 6 0 0.038761 9.658139 2.727459 27 6 0 1.155008 9.346420 1.957309 28 6 0 1.257133 9.832210 0.665176 29 6 0 0.283170 10.631451 0.093091 30 6 0 -0.835674 10.950796 0.852039 31 6 0 -0.934605 10.461770 2.140551 32 1 0 4.037261 11.627657 6.135894 33 1 0 0.962313 12.462240 3.463916 34 1 0 0.964569 8.014214 5.312972 35 1 0 -2.224907 8.931409 4.106343 36 1 0 -2.763552 6.975181 8.907074 37 1 0 -1.054925 6.790258 10.460619 38 1 0 0.620374 5.822071 11.979909 39 1 0 3.222355 5.085619 8.647575 40 1 0 1.524208 6.036155 7.118573 41 1 0 1.941994 8.734727 2.376212 42 1 0 0.407205 10.991406 -0.920763 43 1 0 -1.632945 11.572179 0.462437 44 1 0 -0.928078 11.056582 4.845674 45 1 0 -0.261692 10.050311 6.145847 46 1 0 -0.449546 6.493841 3.603922 47 1 0 -2.225773 6.459107 3.588411 48 1 0 -1.344526 7.399021 2.372582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867931 0.000000 3 F 8.718156 5.415858 0.000000 4 O 4.661381 4.227163 4.790966 0.000000 5 N 5.469032 3.901388 5.545244 2.808965 0.000000 6 N 5.931242 5.198489 6.190858 3.064185 1.351594 7 N 7.655967 5.378950 5.465872 4.377959 2.187430 8 N 2.552660 5.209056 7.441091 2.779955 4.304915 9 N 9.347602 12.609073 13.201229 9.010416 10.004226 10 C 7.217009 5.877490 6.097344 3.983280 2.080211 11 C 6.639691 4.073548 5.074574 3.708601 1.347127 12 C 4.116288 2.997206 5.795961 2.419437 1.442886 13 C 4.041210 2.867280 4.877100 1.402822 2.481058 14 C 2.844471 2.980841 5.882155 2.434532 3.836359 15 C 3.700569 3.818376 5.621762 2.925348 5.026943 16 C 1.737349 4.184287 7.176857 2.947268 4.245008 17 C 1.721076 6.279026 9.546836 5.004201 5.905264 18 C 2.542827 6.290221 8.813903 4.101246 5.280729 19 C 8.193936 11.498835 12.302527 7.982214 9.014460 20 C 3.987575 7.568260 9.518842 4.770162 5.951226 21 C 4.706758 8.644937 10.865092 6.092323 6.946056 22 C 6.078934 9.865800 11.664279 6.971675 7.831843 23 C 6.763903 10.137578 11.256204 6.767047 7.853151 24 C 6.291258 9.239607 9.961450 5.604561 6.984640 25 C 4.976207 7.926417 9.021623 4.472542 5.981184 26 C 5.260167 2.372344 3.616784 2.351836 3.001821 27 C 6.426494 3.621316 2.344723 2.644122 3.617780 28 C 7.587600 4.074733 1.341128 4.027525 4.630727 29 C 7.819134 3.614861 2.345941 4.936182 5.113875 30 C 6.895604 2.344832 3.602874 4.786480 4.696098 31 C 5.579429 1.358923 4.057138 3.673512 3.678874 32 H 7.993322 6.950948 6.759125 4.712323 3.121944 33 H 6.840363 3.482457 4.793487 4.180931 2.135190 34 H 4.183742 4.773009 5.744414 0.973709 3.112943 35 H 2.844946 2.253081 6.207903 3.351840 4.130099 36 H 2.459719 7.191399 10.625096 6.067067 6.835554 37 H 4.432077 8.648917 11.384479 6.598517 7.217998 38 H 6.779738 10.724000 12.708934 7.995695 8.686172 39 H 7.114692 9.685023 9.807735 5.782457 7.295963 40 H 4.911849 7.314528 8.017622 3.610612 5.475750 41 H 6.580307 4.508644 2.587507 2.250825 3.716766 42 H 8.852543 4.506165 2.581160 5.977737 6.078078 43 H 7.320497 2.551361 4.504916 5.751490 5.429504 44 H 4.196399 2.288923 6.091370 3.354741 2.078626 45 H 3.532756 3.809101 6.748725 2.735430 2.036503 46 H 4.195053 4.648391 5.508145 2.566140 5.113192 47 H 3.445461 4.404588 6.596187 3.910433 5.940466 48 H 4.595112 3.503803 4.897236 3.318801 5.240262 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344791 6.324199 0.000000 9 N 8.968255 11.003365 7.624357 0.000000 10 C 1.317315 1.359068 5.620618 9.679103 0.000000 11 C 2.204088 1.315250 5.585576 11.138895 2.084753 12 C 2.426143 3.595909 3.325418 9.942568 3.463159 13 C 3.289154 4.355552 2.954965 9.974282 4.253917 14 C 4.588740 5.855031 2.475424 10.038933 5.689414 15 C 5.697832 6.848636 3.184096 10.375504 6.709022 16 C 4.671096 6.386692 1.298710 8.881522 5.931557 17 C 5.980550 8.012522 2.301880 7.754401 7.296102 18 C 5.149491 7.279613 1.380734 6.857943 6.443151 19 C 8.042810 10.145030 6.484580 1.156607 8.844332 20 C 5.487789 7.721763 2.463364 5.385441 6.688079 21 C 6.400085 8.657634 3.727745 4.825811 7.561203 22 C 7.096778 9.339880 4.870742 3.504415 8.138506 23 C 6.994405 9.175278 5.082222 2.591311 7.925668 24 C 6.163459 8.291210 4.244897 3.508568 7.088979 25 C 5.354244 7.522182 2.866252 4.830108 6.426209 26 C 4.035304 4.310318 4.421675 11.323114 4.634812 27 C 4.397676 4.343953 5.201152 11.523700 4.720554 28 C 5.483290 4.918316 6.549589 12.845046 5.573980 29 C 6.178859 5.427175 7.207824 13.912010 6.274946 30 C 5.927134 5.396172 6.671585 13.755418 6.210136 31 C 4.923232 4.860916 5.338268 12.523477 5.441566 32 H 2.097043 2.149641 6.231656 9.335339 1.080479 33 H 3.231910 2.144165 6.090720 12.101434 3.144947 34 H 3.097232 4.825690 1.979819 8.131786 4.188759 35 H 5.088359 6.133281 3.314785 10.929826 6.140259 36 H 6.853183 8.915515 3.342691 7.703659 8.157438 37 H 6.793201 9.019239 4.065613 5.629773 7.990158 38 H 7.934109 10.162811 5.829620 3.481333 8.947532 39 H 6.406985 8.399704 4.884742 3.489234 7.195470 40 H 4.939719 6.988074 2.515522 5.645365 5.981526 41 H 4.172824 4.360040 4.963714 10.738526 4.484737 42 H 7.122605 6.145876 8.282872 14.917284 7.096001 43 H 6.721957 6.096947 7.418539 14.650048 6.992112 44 H 3.258192 3.982599 4.047719 10.873865 4.127585 45 H 2.496572 4.184045 2.706051 9.111441 3.733002 46 H 5.558103 6.819837 3.003932 9.655250 6.540040 47 H 6.597061 7.853246 3.483008 10.561972 7.675527 48 H 6.056591 6.863723 4.187415 11.335416 6.923904 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334492 1.550799 0.000000 14 C 4.770530 2.548942 1.561376 0.000000 15 C 5.833710 3.914754 2.551584 1.533542 0.000000 16 C 5.428567 2.964198 2.519227 1.504764 2.480709 17 C 7.208593 4.782167 4.815571 3.914737 4.671664 18 C 6.614033 4.348081 4.261785 3.671085 4.357322 19 C 10.191546 8.873457 8.896769 8.913704 9.279545 20 C 7.281321 5.302257 5.264786 4.932396 5.493766 21 C 8.277392 6.342772 6.506339 6.140929 6.780659 22 C 9.124470 7.407571 7.565822 7.335731 7.895845 23 C 9.087030 7.585174 7.594551 7.532241 7.944882 24 C 8.185665 6.738308 6.562724 6.588086 6.884494 25 C 7.236363 5.551612 5.312937 5.228978 5.574942 26 C 3.240391 2.506114 1.523124 2.533790 3.003028 27 C 3.588870 3.563014 2.532739 3.624582 3.675318 28 C 4.245971 4.693986 3.802757 4.770295 4.680465 29 C 4.593821 5.048860 4.341791 5.120549 5.127307 30 C 4.321011 4.365820 3.838950 4.415236 4.667885 31 C 3.654602 3.092138 2.552577 3.115199 3.633719 32 H 3.127005 4.448755 5.181258 6.588323 7.550792 33 H 1.080609 2.864674 3.525246 4.844728 5.852321 34 H 4.228354 2.612883 1.929934 2.536999 3.130277 35 H 4.925143 2.758459 2.164595 1.092145 2.157140 36 H 8.140414 5.745108 5.875937 4.952005 5.670004 37 H 8.551662 6.507027 6.800602 6.305906 7.054916 38 H 9.971369 8.272070 8.529091 8.267971 8.875470 39 H 8.405925 7.187923 6.900356 7.063029 7.226872 40 H 6.670997 5.059728 4.591098 4.600672 4.799986 41 H 3.845417 3.805527 2.729191 3.872214 3.824281 42 H 5.420319 6.093612 5.424310 6.172688 6.096018 43 H 4.995649 5.041197 4.682366 5.083115 5.380578 44 H 2.757672 1.090408 2.183194 2.830084 4.241098 45 H 3.311298 1.089473 2.177593 2.737739 4.172816 46 H 5.962907 4.191638 2.756441 2.160423 1.090824 47 H 6.804432 4.716024 3.505985 2.174095 1.092176 48 H 5.817916 4.242217 2.819472 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611646 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228846 0.000000 21 C 4.717836 3.031812 2.501269 3.717829 1.398058 22 C 5.971166 4.407064 3.771528 2.452553 2.418330 23 C 6.316179 5.201799 4.266668 1.434707 2.794143 24 C 5.532163 4.934316 3.760148 2.454302 2.417465 25 C 4.150512 3.753983 2.484056 3.720369 1.397432 26 C 3.861534 6.242022 5.752543 10.273636 6.754815 27 C 4.881607 7.248101 6.571911 10.538449 7.387213 28 C 6.132601 8.535316 7.922267 11.879575 8.767530 29 C 6.571723 8.977682 8.550296 12.907360 9.545172 30 C 5.856534 8.192237 7.943520 12.700858 9.071467 31 C 4.511847 6.830023 6.585496 11.448784 7.735059 32 H 6.708734 7.883338 6.941320 8.596909 6.968218 33 H 5.715847 7.639379 7.176462 11.125305 7.994705 34 H 2.505674 4.245238 3.222516 7.079032 3.802275 35 H 2.120441 4.264708 4.329260 9.791343 5.697327 36 H 3.491108 1.079132 2.201897 6.600781 2.930567 37 H 4.823592 2.746430 2.724127 4.583339 2.156613 38 H 6.860745 5.074131 4.646182 2.668897 3.401941 39 H 6.173059 5.871995 4.629504 2.672213 3.400688 40 H 3.766193 4.018015 2.680111 4.594711 2.145605 41 H 4.912542 7.164010 6.314250 9.796398 6.944136 42 H 7.637148 10.045074 9.628275 13.928205 10.617635 43 H 6.489900 8.735799 8.628748 13.577601 9.831273 44 H 3.389190 5.145268 4.979015 9.790027 6.073089 45 H 2.551503 3.920295 3.492201 8.027732 4.408009 46 H 2.761948 4.796867 4.202236 8.596141 5.104584 47 H 2.690906 4.480886 4.406200 9.457240 5.600420 48 H 3.434349 5.704177 5.410980 10.255203 6.538551 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019424 9.055884 9.010491 7.906692 6.701307 27 C 8.710601 9.615774 9.373403 8.157550 7.076335 28 C 10.091462 10.999023 10.737174 9.503180 8.444362 29 C 10.829595 11.836184 11.702583 10.525980 9.386837 30 C 10.289404 11.394237 11.422277 10.340488 9.114427 31 C 8.930744 10.057801 10.142675 9.109413 7.852636 32 H 7.748485 8.151284 7.826891 7.044472 6.582924 33 H 9.020305 9.952650 9.971084 9.050989 8.020813 34 H 5.125625 6.001310 5.830367 4.707223 3.532702 35 H 6.794502 8.060673 8.386914 7.530287 6.158576 36 H 2.929820 4.248298 5.263259 5.269913 4.273329 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146708 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398807 2.151046 1.083879 2.146604 40 H 3.387749 3.865442 3.390615 2.142933 1.082932 41 H 8.287164 9.077881 8.702667 7.433000 6.453041 42 H 11.907888 12.903885 12.743002 11.547181 10.429436 43 H 10.999884 12.156941 12.270449 11.237320 9.979043 44 H 7.031625 8.173760 8.474222 7.697809 6.476012 45 H 5.349078 6.434987 6.719220 5.995969 4.816128 46 H 6.457698 7.444849 7.324575 6.168830 4.938820 47 H 6.796277 7.952860 8.107291 7.141747 5.829093 48 H 7.839935 8.942178 8.942952 7.832046 6.550468 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611099 5.565249 6.393864 7.183390 7.219610 33 H 3.042746 3.466313 3.851873 3.895573 3.512709 34 H 3.200701 3.615455 4.999271 5.878893 5.635984 35 H 2.748391 4.026712 4.977718 5.028597 4.074112 36 H 7.296497 8.323288 9.605072 10.016842 9.187264 37 H 8.320016 9.150085 10.514266 11.136916 10.472964 38 H 10.033021 10.637639 12.021225 12.827325 12.339100 39 H 8.129637 8.196830 9.492678 10.610102 10.565903 40 H 5.882789 6.142704 7.491842 8.486125 8.306154 41 H 2.144379 1.081201 2.145029 3.400279 3.866459 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716111 3.950513 4.873479 4.922896 3.996105 45 H 3.453903 4.477315 5.691410 6.104953 5.400438 46 H 3.319550 3.663760 4.763789 5.475639 5.252276 47 H 4.012873 4.735689 5.661603 5.993372 5.440163 48 H 2.672645 3.195698 3.950224 4.277157 3.896933 31 32 33 34 35 31 C 0.000000 32 H 6.483942 0.000000 33 H 3.058018 4.158281 0.000000 34 H 4.434146 4.814105 4.817048 0.000000 35 H 2.805570 7.113619 4.799776 3.531283 0.000000 36 H 7.828613 8.693447 8.580084 5.281671 5.211908 37 H 9.094944 8.248275 9.230086 5.663453 6.806630 38 H 10.988982 8.918097 10.804207 7.026522 8.930658 39 H 9.408756 7.054848 9.294765 4.979342 8.067563 40 H 7.100179 6.208542 7.413961 2.736075 5.613546 41 H 3.363486 5.185981 4.004650 3.177902 4.516094 42 H 3.384171 7.961064 4.657995 6.930641 6.036837 43 H 2.129966 8.021373 4.066503 6.552395 4.538958 44 H 2.769753 5.161917 2.731063 3.613376 2.597063 45 H 4.082218 4.579204 3.808981 2.518549 3.043967 46 H 4.256900 7.273128 6.134715 2.689258 3.057134 47 H 4.448002 8.510533 6.798308 3.945979 2.525971 48 H 3.098759 7.810730 5.669982 3.788967 2.475724 36 37 38 39 40 36 H 0.000000 37 H 2.316701 0.000000 38 H 4.714120 2.460132 0.000000 39 H 6.282426 4.948540 4.291517 0.000000 40 H 4.739768 4.288342 4.949276 2.474888 0.000000 41 H 8.239559 8.838560 10.122314 7.367857 5.472370 42 H 11.080169 12.219793 13.899453 11.591225 9.509634 43 H 9.681041 11.097951 13.068793 11.517200 9.215168 44 H 6.043324 7.053029 8.983046 8.205666 6.031954 45 H 4.831160 5.465751 7.258948 6.560900 4.499899 46 H 5.806009 6.889749 8.470724 6.395654 4.056841 47 H 5.370635 6.979097 8.883896 7.560669 5.167523 48 H 6.700213 8.116083 9.932186 8.098381 5.710645 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441460 5.919377 4.469390 0.000000 45 H 4.560388 7.160311 6.041321 1.774007 0.000000 46 H 3.499759 6.436994 6.087600 4.752846 4.375517 47 H 4.900832 6.914257 6.022181 4.939787 4.826473 48 H 3.547582 5.178795 4.598596 4.434790 4.737024 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338056 0.0735402 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1359436466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0948370487 Hartrees. 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-44707.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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000278 -0.000000357 -0.000000085 2 9 0.000000006 -0.000000100 -0.000000019 3 9 0.000000258 0.000000343 0.000000267 4 8 0.000000197 0.000000067 -0.000000016 5 7 -0.000000525 -0.000000267 -0.000000066 6 7 0.000000052 0.000000155 0.000000139 7 7 -0.000000134 0.000000299 0.000000445 8 7 0.000000106 -0.000000037 -0.000000090 9 7 -0.000000278 0.000000182 0.000000026 10 6 -0.000000244 0.000000266 0.000000273 11 6 -0.000000158 0.000000239 0.000000598 12 6 -0.000000018 0.000000119 -0.000000080 13 6 -0.000000029 -0.000000088 0.000000060 14 6 0.000000226 -0.000000203 -0.000000155 15 6 0.000000289 0.000000008 -0.000000164 16 6 0.000000356 -0.000000204 -0.000000187 17 6 -0.000000030 -0.000000367 -0.000000243 18 6 -0.000000303 -0.000000050 -0.000000328 19 6 0.000000054 -0.000000021 0.000000306 20 6 -0.000000168 -0.000000125 -0.000000004 21 6 -0.000000154 -0.000000152 0.000000029 22 6 -0.000000317 -0.000000102 -0.000000032 23 6 -0.000000170 0.000000007 0.000000053 24 6 0.000000070 0.000000087 0.000000074 25 6 -0.000000013 -0.000000029 -0.000000009 26 6 0.000000045 0.000000140 0.000000159 27 6 0.000000368 0.000000136 -0.000000064 28 6 0.000000264 0.000000212 0.000000024 29 6 0.000000231 0.000000155 0.000000143 30 6 0.000000306 0.000000012 -0.000000162 31 6 0.000000000 -0.000000015 -0.000000132 32 1 -0.000000374 0.000000277 0.000000307 33 1 -0.000000282 0.000000178 0.000000016 34 1 -0.000000006 0.000000030 0.000000145 35 1 -0.000000002 -0.000000128 -0.000000213 36 1 -0.000000101 -0.000000358 -0.000000367 37 1 -0.000000258 -0.000000321 -0.000000204 38 1 -0.000000293 -0.000000202 -0.000000090 39 1 0.000000109 0.000000187 0.000000124 40 1 0.000000115 0.000000105 -0.000000079 41 1 0.000000216 0.000000205 0.000000140 42 1 0.000000287 0.000000178 0.000000112 43 1 0.000000120 -0.000000012 -0.000000069 44 1 -0.000000321 -0.000000036 -0.000000094 45 1 -0.000000201 -0.000000135 0.000000032 46 1 0.000000362 -0.000000040 -0.000000132 47 1 0.000000294 -0.000000177 -0.000000232 48 1 0.000000324 -0.000000060 -0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000598 RMS 0.000000202 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 0.000000091 Search for a local minimum. Step number 65 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 DE= -2.32D-11 DEPred=-4.48D-12 R= 5.17D+00 Trust test= 5.17D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 1 1 0 ITU= 1 1 0 0 0 Eigenvalues --- 0.00001 0.00215 0.00247 0.00412 0.00583 Eigenvalues --- 0.00673 0.00788 0.00960 0.01331 0.01673 Eigenvalues --- 0.01739 0.01893 0.01988 0.01990 0.02077 Eigenvalues --- 0.02123 0.02171 0.02181 0.02204 0.02230 Eigenvalues --- 0.02241 0.02246 0.02266 0.02287 0.02297 Eigenvalues --- 0.02305 0.02353 0.02386 0.02423 0.02580 Eigenvalues --- 0.02762 0.02940 0.03348 0.03830 0.04171 Eigenvalues --- 0.04549 0.05250 0.05410 0.05526 0.05608 Eigenvalues --- 0.05683 0.05986 0.06132 0.06410 0.07157 Eigenvalues --- 0.07631 0.08087 0.08483 0.09751 0.12085 Eigenvalues --- 0.12825 0.14181 0.15137 0.15528 0.15663 Eigenvalues --- 0.15821 0.15941 0.15970 0.16005 0.16013 Eigenvalues --- 0.16020 0.16049 0.16114 0.16793 0.17875 Eigenvalues --- 0.19085 0.19438 0.20283 0.20882 0.21322 Eigenvalues --- 0.22041 0.22571 0.22649 0.22925 0.23120 Eigenvalues --- 0.23428 0.23483 0.23911 0.24265 0.24481 Eigenvalues --- 0.24838 0.25057 0.25888 0.26115 0.26585 Eigenvalues --- 0.27263 0.27453 0.29503 0.30628 0.30961 Eigenvalues --- 0.32215 0.32715 0.34176 0.34447 0.34532 Eigenvalues --- 0.34650 0.34791 0.35075 0.35182 0.35452 Eigenvalues --- 0.35541 0.35562 0.35628 0.35667 0.35850 Eigenvalues --- 0.35969 0.36095 0.36274 0.36904 0.37962 Eigenvalues --- 0.38568 0.39565 0.40488 0.40727 0.42649 Eigenvalues --- 0.43626 0.44071 0.45139 0.45180 0.45510 Eigenvalues --- 0.46083 0.46386 0.46811 0.47467 0.47696 Eigenvalues --- 0.48312 0.49035 0.49889 0.50472 0.52344 Eigenvalues --- 0.52760 0.53125 0.54357 0.56501 0.57152 Eigenvalues --- 0.63972 0.66681 1.31042 Eigenvalue 1 is 1.27D-05 Eigenvector: D33 D9 D36 D12 D46 1 -0.20922 -0.20451 -0.20378 0.19222 -0.18731 D30 D35 D34 D38 D37 1 -0.18317 -0.18153 -0.18060 -0.17609 -0.17516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.34358010D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.25236 -0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R4 2.53436 -0.00000 0.00000 0.00000 0.00000 2.53436 R5 2.65095 0.00000 0.00000 -0.00000 -0.00000 2.65094 R6 1.84004 0.00000 0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 0.00000 0.00000 -0.00001 -0.00001 2.55414 R8 2.54570 0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 -0.00000 0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 -0.00000 0.00000 -0.00000 -0.00000 2.48936 R11 2.56827 -0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 0.00000 0.00000 0.00000 0.00000 2.48546 R13 2.45421 -0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 0.00000 0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 -0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R17 2.04205 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.93059 -0.00000 0.00000 -0.00001 -0.00001 2.93058 R19 2.06057 0.00000 0.00000 0.00000 0.00000 2.06057 R20 2.05881 0.00000 0.00000 -0.00000 -0.00000 2.05880 R21 2.95057 -0.00000 0.00000 0.00001 0.00001 2.95058 R22 2.87829 0.00000 0.00000 -0.00000 -0.00000 2.87829 R23 2.89797 -0.00000 0.00000 0.00000 0.00000 2.89797 R24 2.84359 0.00000 0.00000 0.00000 0.00000 2.84359 R25 2.06386 0.00000 0.00000 0.00000 0.00000 2.06386 R26 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 -0.00000 0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 -0.00000 0.00000 0.00000 0.00000 2.57710 R30 2.03926 -0.00000 0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 0.00000 0.00000 -0.00000 -0.00000 2.78285 R32 2.71120 0.00000 0.00000 0.00000 0.00000 2.71121 R33 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R35 2.61441 -0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 -0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R38 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63929 0.00000 0.00000 0.00000 0.00000 2.63929 R40 2.61616 0.00000 0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 0.00000 0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 0.00000 0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 0.00000 0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 -0.00000 0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 -0.00000 0.00000 0.00000 0.00000 2.61485 R48 2.62515 -0.00000 0.00000 0.00000 0.00000 2.62516 R49 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 -0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.87129 -0.00000 0.00000 0.00000 0.00000 1.87130 A3 1.91139 -0.00000 0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 0.00000 0.00000 -0.00001 -0.00001 2.10247 A5 2.26616 0.00000 0.00000 0.00001 0.00001 2.26616 A6 1.78736 0.00000 0.00000 0.00000 0.00000 1.78736 A7 1.78767 -0.00000 0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 -0.00000 0.00000 0.00000 0.00000 1.96260 A9 2.00995 0.00000 0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 0.00000 0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 -0.00000 0.00000 0.00000 0.00000 2.14956 A12 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A13 2.14303 -0.00000 0.00000 0.00000 0.00000 2.14303 A14 2.21180 -0.00000 0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 -0.00000 0.00000 0.00001 0.00001 1.95292 A16 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A17 1.85398 0.00000 0.00000 0.00000 0.00000 1.85398 A18 1.92479 0.00000 0.00000 -0.00000 -0.00000 1.92479 A19 1.91806 -0.00000 0.00000 0.00000 0.00000 1.91806 A20 1.90135 0.00000 0.00000 0.00000 0.00000 1.90136 A21 1.91807 -0.00000 0.00000 0.00000 0.00000 1.91807 A22 1.92542 -0.00000 0.00000 0.00000 0.00000 1.92543 A23 1.86601 0.00000 0.00000 -0.00001 -0.00001 1.86600 A24 1.91940 0.00000 0.00000 -0.00000 -0.00000 1.91940 A25 1.90637 0.00000 0.00000 0.00001 0.00001 1.90639 A26 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A27 1.93838 -0.00000 0.00000 0.00000 0.00000 1.93838 A28 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A29 1.88523 0.00000 0.00000 -0.00000 -0.00000 1.88523 A30 1.91050 0.00000 0.00000 -0.00001 -0.00001 1.91049 A31 1.90815 0.00000 0.00000 0.00001 0.00001 1.90816 A32 1.89248 -0.00000 0.00000 0.00000 0.00000 1.89248 A33 1.91399 0.00000 0.00000 -0.00001 -0.00001 1.91398 A34 1.93145 -0.00000 0.00000 0.00000 0.00000 1.93145 A35 1.93000 0.00000 0.00000 0.00001 0.00001 1.93000 A36 1.90149 0.00000 0.00000 -0.00000 -0.00000 1.90149 A37 1.89358 -0.00000 0.00000 0.00000 0.00000 1.89358 A38 1.89263 0.00000 0.00000 -0.00000 -0.00000 1.89263 A39 1.98376 0.00000 0.00000 -0.00000 -0.00000 1.98376 A40 2.13780 -0.00000 0.00000 -0.00000 -0.00000 2.13780 A41 2.16148 0.00000 0.00000 0.00001 0.00001 2.16149 A42 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92861 A43 2.11514 -0.00000 0.00000 0.00000 0.00000 2.11514 A44 2.23918 -0.00000 0.00000 -0.00000 -0.00000 2.23918 A45 1.98987 0.00000 0.00000 0.00000 0.00000 1.98988 A46 2.08302 0.00000 0.00000 -0.00001 -0.00001 2.08302 A47 2.21023 -0.00000 0.00000 0.00000 0.00000 2.21023 A48 2.11537 -0.00000 0.00000 0.00000 0.00000 2.11538 A49 2.09193 0.00000 0.00000 -0.00001 -0.00001 2.09192 A50 2.07588 0.00000 0.00000 0.00000 0.00000 2.07588 A51 2.10804 0.00000 0.00000 -0.00000 -0.00000 2.10804 A52 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A53 2.07874 0.00000 0.00000 0.00000 0.00000 2.07874 A54 2.09142 0.00000 0.00000 0.00000 0.00000 2.09142 A55 2.10213 -0.00000 0.00000 0.00000 0.00000 2.10213 A56 2.08959 -0.00000 0.00000 -0.00000 -0.00000 2.08959 A57 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A58 2.09750 -0.00000 0.00000 -0.00000 -0.00000 2.09750 A59 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A60 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A61 2.08973 0.00000 0.00000 -0.00000 -0.00000 2.08973 A62 2.10055 0.00000 0.00000 0.00000 0.00000 2.10055 A63 2.10640 -0.00000 0.00000 0.00000 0.00000 2.10640 A64 2.08099 0.00000 0.00000 -0.00000 -0.00000 2.08099 A65 2.09578 0.00000 0.00000 -0.00000 -0.00000 2.09578 A66 2.10508 -0.00000 0.00000 -0.00000 -0.00000 2.10508 A67 2.13234 0.00000 0.00000 0.00000 0.00000 2.13235 A68 2.04530 -0.00000 0.00000 0.00000 0.00000 2.04530 A69 2.09118 -0.00000 0.00000 0.00000 0.00000 2.09118 A70 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A71 2.10194 0.00000 0.00000 0.00000 0.00000 2.10194 A72 2.07174 -0.00000 0.00000 0.00000 0.00000 2.07174 A73 2.07411 0.00000 0.00000 -0.00000 -0.00000 2.07410 A74 2.13734 0.00000 0.00000 -0.00000 -0.00000 2.13734 A75 2.06441 0.00000 0.00000 -0.00000 -0.00000 2.06441 A76 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09257 A77 2.12621 -0.00000 0.00000 -0.00000 -0.00000 2.12621 A78 2.07805 0.00000 0.00000 -0.00000 -0.00000 2.07805 A79 2.12719 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A80 2.07795 -0.00000 0.00000 0.00000 0.00000 2.07795 A81 2.07980 -0.00000 0.00000 0.00001 0.00001 2.07980 A82 2.05327 0.00000 0.00000 -0.00000 -0.00000 2.05326 A83 2.15009 -0.00000 0.00000 -0.00000 -0.00000 2.15009 A84 3.13950 0.00000 0.00000 -0.00000 -0.00000 3.13950 A85 3.14453 -0.00000 0.00000 -0.00001 -0.00001 3.14452 D1 -0.00088 -0.00000 0.00000 -0.00001 -0.00001 -0.00089 D2 3.12333 -0.00000 0.00000 -0.00001 -0.00001 3.12332 D3 0.00786 0.00000 0.00000 0.00000 0.00000 0.00786 D4 -3.11157 -0.00000 0.00000 0.00000 0.00000 -3.11157 D5 1.15828 -0.00000 0.00000 -0.00000 -0.00000 1.15828 D6 -0.96100 -0.00000 0.00000 0.00000 0.00000 -0.96100 D7 -3.05786 0.00000 0.00000 0.00001 0.00001 -3.05786 D8 0.00897 -0.00000 0.00000 -0.00002 -0.00002 0.00895 D9 3.07334 -0.00000 0.00000 -0.00002 -0.00002 3.07332 D10 -0.01112 0.00000 0.00000 0.00002 0.00002 -0.01110 D11 3.13155 0.00000 0.00000 0.00001 0.00001 3.13155 D12 -3.06600 -0.00000 0.00000 0.00002 0.00002 -3.06598 D13 0.07666 -0.00000 0.00000 0.00001 0.00001 0.07667 D14 -1.59052 0.00000 0.00000 0.00002 0.00002 -1.59050 D15 2.55319 0.00000 0.00000 0.00003 0.00003 2.55322 D16 0.50264 0.00000 0.00000 0.00002 0.00002 0.50267 D17 1.45623 0.00000 0.00000 0.00002 0.00002 1.45625 D18 -0.68324 0.00000 0.00000 0.00002 0.00002 -0.68322 D19 -2.73379 0.00000 0.00000 0.00002 0.00002 -2.73377 D20 -0.00429 0.00000 0.00000 0.00002 0.00002 -0.00427 D21 3.13073 0.00000 0.00000 -0.00000 -0.00000 3.13073 D22 -0.00208 -0.00000 0.00000 -0.00001 -0.00001 -0.00209 D23 -3.13699 -0.00000 0.00000 0.00001 0.00001 -3.13698 D24 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00780 D25 -3.13491 0.00000 0.00000 0.00001 0.00001 -3.13490 D26 -0.00636 0.00000 0.00000 0.00001 0.00001 -0.00635 D27 -3.13030 0.00000 0.00000 0.00001 0.00001 -3.13029 D28 0.01278 0.00000 0.00000 -0.00001 -0.00001 0.01277 D29 -3.13989 0.00000 0.00000 -0.00001 -0.00001 -3.13989 D30 0.88829 0.00000 0.00000 -0.00002 -0.00002 0.88827 D31 3.01117 -0.00000 0.00000 -0.00002 -0.00002 3.01115 D32 -1.15368 -0.00000 0.00000 -0.00002 -0.00002 -1.15370 D33 3.01984 0.00000 0.00000 -0.00002 -0.00002 3.01982 D34 -1.14046 0.00000 0.00000 -0.00002 -0.00002 -1.14048 D35 0.97787 0.00000 0.00000 -0.00002 -0.00002 0.97785 D36 -1.16693 0.00000 0.00000 -0.00002 -0.00002 -1.16696 D37 0.95595 0.00000 0.00000 -0.00002 -0.00002 0.95593 D38 3.07429 0.00000 0.00000 -0.00002 -0.00002 3.07427 D39 -1.01743 0.00000 0.00000 -0.00000 -0.00000 -1.01743 D40 1.10609 0.00000 0.00000 -0.00001 -0.00001 1.10607 D41 -3.10976 0.00000 0.00000 -0.00001 -0.00001 -3.10977 D42 -3.13592 0.00000 0.00000 -0.00000 -0.00000 -3.13593 D43 -1.01240 0.00000 0.00000 -0.00002 -0.00002 -1.01242 D44 1.05493 0.00000 0.00000 -0.00001 -0.00001 1.05492 D45 1.04181 0.00000 0.00000 -0.00001 -0.00001 1.04180 D46 -3.11786 0.00000 0.00000 -0.00003 -0.00003 -3.11788 D47 -1.05052 0.00000 0.00000 -0.00002 -0.00002 -1.05054 D48 -0.03146 0.00000 0.00000 0.00000 0.00000 -0.03146 D49 -3.13954 0.00000 0.00000 -0.00002 -0.00002 -3.13956 D50 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 D51 -1.06490 -0.00000 0.00000 -0.00002 -0.00002 -1.06491 D52 -2.12678 0.00000 0.00000 0.00000 0.00000 -2.12678 D53 1.04832 0.00000 0.00000 -0.00002 -0.00002 1.04830 D54 0.99091 0.00000 0.00000 0.00000 0.00000 0.99091 D55 3.08910 0.00000 0.00000 -0.00000 -0.00000 3.08910 D56 -1.09656 0.00000 0.00000 0.00000 0.00000 -1.09655 D57 -1.14297 -0.00000 0.00000 0.00001 0.00001 -1.14296 D58 0.95522 -0.00000 0.00000 0.00000 0.00000 0.95522 D59 3.05275 -0.00000 0.00000 0.00001 0.00001 3.05276 D60 3.06954 0.00000 0.00000 0.00001 0.00001 3.06955 D61 -1.11545 0.00000 0.00000 0.00000 0.00000 -1.11545 D62 0.98208 0.00000 0.00000 0.00001 0.00001 0.98208 D63 2.39219 0.00000 0.00000 0.00002 0.00002 2.39221 D64 -0.76857 0.00000 0.00000 0.00001 0.00001 -0.76855 D65 -1.75109 0.00000 0.00000 0.00002 0.00002 -1.75107 D66 1.37134 0.00000 0.00000 0.00001 0.00001 1.37135 D67 0.32929 0.00000 0.00000 0.00002 0.00002 0.32930 D68 -2.83147 0.00000 0.00000 0.00001 0.00001 -2.83146 D69 -0.01316 -0.00000 0.00000 0.00000 0.00000 -0.01316 D70 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D71 3.10428 0.00000 0.00000 0.00000 0.00000 3.10428 D72 -0.02529 -0.00000 0.00000 0.00000 0.00000 -0.02529 D73 2.85368 0.00000 0.00000 0.00001 0.00001 2.85370 D74 -0.28887 0.00000 0.00000 0.00002 0.00002 -0.28885 D75 -0.30051 0.00000 0.00000 0.00001 0.00001 -0.30050 D76 2.84012 0.00000 0.00000 0.00002 0.00002 2.84014 D77 3.12811 0.00000 0.00000 0.00001 0.00001 3.12812 D78 -0.03433 0.00000 0.00000 -0.00001 -0.00001 -0.03433 D79 -0.01253 -0.00000 0.00000 0.00001 0.00001 -0.01252 D80 3.10822 0.00000 0.00000 -0.00001 -0.00001 3.10821 D81 -3.13129 -0.00000 0.00000 -0.00001 -0.00001 -3.13129 D82 0.00515 -0.00000 0.00000 -0.00001 -0.00001 0.00513 D83 0.00936 -0.00000 0.00000 0.00000 0.00000 0.00936 D84 -3.13739 0.00000 0.00000 -0.00001 -0.00001 -3.13739 D85 0.00666 0.00000 0.00000 -0.00001 -0.00001 0.00665 D86 3.13845 0.00000 0.00000 -0.00002 -0.00002 3.13844 D87 -3.11430 0.00000 0.00000 0.00001 0.00001 -3.11428 D88 0.01750 -0.00000 0.00000 0.00001 0.00001 0.01750 D89 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D90 0.00251 -0.00000 0.00000 0.00000 0.00000 0.00251 D91 0.00926 -0.00000 0.00000 0.00001 0.00001 0.00926 D92 -3.12936 -0.00000 0.00000 0.00001 0.00001 -3.12935 D93 3.13895 -0.00000 0.00000 0.00001 0.00001 3.13896 D94 -0.00106 -0.00000 0.00000 0.00001 0.00001 -0.00105 D95 -0.00562 -0.00000 0.00000 0.00000 0.00000 -0.00562 D96 3.13755 -0.00000 0.00000 0.00000 0.00000 3.13755 D97 -0.00038 0.00000 0.00000 -0.00001 -0.00001 -0.00039 D98 -3.13678 -0.00000 0.00000 -0.00000 -0.00000 -3.13678 D99 3.13962 0.00000 0.00000 -0.00001 -0.00001 3.13961 D100 0.00323 -0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.11103 -0.00000 0.00000 -0.00002 -0.00002 -3.11106 D102 0.01924 -0.00000 0.00000 -0.00002 -0.00002 0.01923 D103 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D104 3.12895 0.00000 0.00000 0.00000 0.00000 3.12895 D105 -0.02425 0.00000 0.00000 0.00002 0.00002 -0.02423 D106 3.10847 0.00000 0.00000 0.00002 0.00002 3.10850 D107 -3.13342 0.00000 0.00000 -0.00000 -0.00000 -3.13342 D108 -0.00070 -0.00000 0.00000 0.00001 0.00001 -0.00069 D109 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14078 D110 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D111 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D112 -3.12774 -0.00000 0.00000 -0.00000 -0.00000 -3.12774 D113 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D114 -0.00177 -0.00000 0.00000 0.00001 0.00001 -0.00176 D115 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D116 3.13816 -0.00000 0.00000 0.00001 0.00001 3.13817 D117 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D118 3.14123 -0.00000 0.00000 0.00001 0.00001 3.14123 D119 -3.14016 -0.00000 0.00000 -0.00001 -0.00001 -3.14016 D120 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D121 3.13450 -0.00000 0.00000 0.00001 0.00001 3.13451 D122 0.00165 0.00000 0.00000 -0.00000 -0.00000 0.00165 D123 -0.00727 -0.00000 0.00000 -0.00000 -0.00000 -0.00727 D124 -3.14012 0.00000 0.00000 -0.00001 -0.00001 -3.14013 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.966580D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003748 7.876341 6.631016 2 9 0 -2.037063 10.798950 2.859942 3 9 0 2.342099 9.517089 -0.057477 4 8 0 1.068438 8.394090 4.422459 5 7 0 1.132471 11.116185 5.112628 6 7 0 2.111576 10.809809 5.992562 7 7 0 2.806353 12.410049 4.556844 8 7 0 -0.505572 7.375480 6.475037 9 7 0 3.790001 4.382631 12.017736 10 6 0 3.088035 11.611728 5.620049 11 6 0 1.571657 12.064932 4.263070 12 6 0 -0.112569 10.386988 5.120481 13 6 0 -0.073898 9.166417 4.164616 14 6 0 -1.363302 8.305003 4.347118 15 6 0 -1.347192 7.085116 3.417943 16 6 0 -1.492522 7.846409 5.774462 17 6 0 -2.215690 7.206280 8.006548 18 6 0 -0.890190 7.013017 7.750621 19 6 0 3.003331 4.831819 11.298625 20 6 0 0.112417 6.461163 8.677365 21 6 0 -0.129333 6.399319 10.052974 22 6 0 0.812322 5.864571 10.913999 23 6 0 2.024303 5.386474 10.408539 24 6 0 2.280236 5.453574 9.037175 25 6 0 1.330385 5.986994 8.182862 26 6 0 0.038765 9.658149 2.727463 27 6 0 1.155016 9.346409 1.957327 28 6 0 1.257142 9.832153 0.665177 29 6 0 0.283177 10.631369 0.093060 30 6 0 -0.835672 10.950737 0.851995 31 6 0 -0.934603 10.461758 2.140527 32 1 0 4.037255 11.627597 6.135960 33 1 0 0.962353 12.462303 3.463968 34 1 0 0.964563 8.014255 5.312987 35 1 0 -2.224915 8.931454 4.106359 36 1 0 -2.763570 6.975150 8.907065 37 1 0 -1.054942 6.790189 10.460619 38 1 0 0.620385 5.822006 11.979888 39 1 0 3.222379 5.085686 8.647533 40 1 0 1.524210 6.036226 7.118556 41 1 0 1.941999 8.734733 2.376256 42 1 0 0.407204 10.991283 -0.920810 43 1 0 -1.632946 11.572099 0.462364 44 1 0 -0.928075 11.056623 4.845654 45 1 0 -0.261728 10.050351 6.145847 46 1 0 -0.449568 6.493871 3.603947 47 1 0 -2.225793 6.459144 3.588432 48 1 0 -1.344542 7.399041 2.372595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867969 0.000000 3 F 8.718146 5.415861 0.000000 4 O 4.661383 4.227168 4.790945 0.000000 5 N 5.469040 3.901432 5.545294 2.808956 0.000000 6 N 5.931223 5.198522 6.190899 3.064157 1.351591 7 N 7.655976 5.379014 5.465959 4.377937 2.187432 8 N 2.552660 5.209081 7.441065 2.779956 4.304906 9 N 9.347609 12.609085 13.201131 9.010380 10.004186 10 C 7.216994 5.877536 6.097396 3.983239 2.080209 11 C 6.639713 4.073614 5.074663 3.708600 1.347128 12 C 4.116307 2.997236 5.795978 2.419433 1.442884 13 C 4.041219 2.867291 4.877097 1.402820 2.481057 14 C 2.844470 2.980841 5.882142 2.434537 3.836356 15 C 3.700548 3.818357 5.621734 2.925360 5.026948 16 C 1.737350 4.184310 7.176838 2.947268 4.245003 17 C 1.721077 6.279072 9.546820 5.004207 5.905279 18 C 2.542827 6.290258 8.813878 4.101249 5.280734 19 C 8.193942 11.498852 12.302440 7.982183 9.014429 20 C 3.987575 7.568294 9.518804 4.770159 5.951226 21 C 4.706767 8.644993 10.865067 6.092329 6.946078 22 C 6.078943 9.865847 11.664236 6.971669 7.831849 23 C 6.763905 10.137599 11.256130 6.767023 7.853129 24 C 6.291255 9.239606 9.961359 5.604525 6.984597 25 C 4.976200 7.926418 9.021547 4.472512 5.981146 26 C 5.260176 2.372348 3.616785 2.351826 3.001845 27 C 6.426491 3.621319 2.344724 2.644103 3.617808 28 C 7.587597 4.074736 1.341128 4.027505 4.630777 29 C 7.819138 3.614862 2.345941 4.936167 5.113942 30 C 6.895619 2.344831 3.602876 4.786470 4.696164 31 C 5.579448 1.358924 4.057141 3.673504 3.678920 32 H 7.993293 6.950992 6.759176 4.712274 3.121942 33 H 6.840410 3.482540 4.793595 4.180947 2.135195 34 H 4.183744 4.773019 5.744388 0.973707 3.112925 35 H 2.844950 2.253084 6.207907 3.351843 4.130093 36 H 2.459721 7.191450 10.625080 6.067073 6.835574 37 H 4.432091 8.648989 11.384472 6.598532 7.218035 38 H 6.779754 10.724057 12.708898 7.995693 8.686186 39 H 7.114685 9.685005 9.807620 5.782409 7.295902 40 H 4.911835 7.314506 8.017530 3.610566 5.475690 41 H 6.580291 4.508645 2.587512 2.250798 3.716769 42 H 8.852544 4.506165 2.581164 5.977722 6.078156 43 H 7.320519 2.551362 4.504918 5.751484 5.429580 44 H 4.196443 2.288952 6.091378 3.354734 2.078623 45 H 3.532758 3.809119 6.748742 2.735436 2.036501 46 H 4.195022 4.648375 5.508110 2.566152 5.113194 47 H 3.445429 4.404570 6.596159 3.910445 5.940467 48 H 4.595099 3.503779 4.897212 3.318815 5.240279 6 7 8 9 10 6 N 0.000000 7 N 2.259373 0.000000 8 N 4.344751 6.324175 0.000000 9 N 8.968191 11.003268 7.624343 0.000000 10 C 1.317313 1.359068 5.620571 9.678998 0.000000 11 C 2.204085 1.315250 5.585574 11.138835 2.084752 12 C 2.426134 3.595910 3.325425 9.942560 3.463153 13 C 3.289136 4.355552 2.954969 9.974258 4.253898 14 C 4.588716 5.855032 2.475430 10.038921 5.689393 15 C 5.697814 6.848645 3.184095 10.375482 6.709004 16 C 4.671063 6.386684 1.298711 8.881514 5.931524 17 C 5.980535 8.012527 2.301881 7.754415 7.296085 18 C 5.149466 7.279601 1.380733 6.857944 6.443116 19 C 8.042754 10.144948 6.484567 1.156608 8.844239 20 C 5.487762 7.721737 2.463359 5.385443 6.688035 21 C 6.400081 8.657631 3.727744 4.825816 7.561183 22 C 7.096759 9.339854 4.870737 3.504419 8.138464 23 C 6.994357 9.175214 5.082209 2.591313 7.925589 24 C 6.163389 8.291122 4.244879 3.508569 7.088875 25 C 5.354177 7.522109 2.866234 4.830109 6.426117 26 C 4.035312 4.310352 4.421674 11.323076 4.634822 27 C 4.397689 4.343995 5.201136 11.523631 4.720569 28 C 5.483329 4.918402 6.549571 12.844970 5.574031 29 C 6.178916 5.427291 7.207813 13.911953 6.275025 30 C 5.927189 5.396280 6.671585 13.755387 6.210212 31 C 4.923263 4.860985 5.338273 12.523455 5.441610 32 H 2.097041 2.149642 6.231593 9.335200 1.080478 33 H 3.231910 2.144165 6.090740 12.101391 3.144947 34 H 3.097189 4.825655 1.979821 8.131756 4.188703 35 H 5.088333 6.133288 3.314790 10.929817 6.140242 36 H 6.853174 8.915526 3.342691 7.703683 8.157427 37 H 6.793211 9.019256 4.065616 5.629780 7.990157 38 H 7.934097 10.162792 5.829617 3.481336 8.947498 39 H 6.406897 8.399589 4.884722 3.489234 7.195341 40 H 4.939631 6.987980 2.515499 5.645366 5.981412 41 H 4.172812 4.360048 4.963686 10.738437 4.484717 42 H 7.122677 6.146015 8.282859 14.917224 7.096101 43 H 6.722025 6.097073 7.418546 14.650032 6.992207 44 H 3.258189 3.982602 4.047742 10.873876 4.127587 45 H 2.496567 4.184044 2.706059 9.111456 3.732999 46 H 5.558081 6.819838 3.003920 9.655213 6.540013 47 H 6.597037 7.853253 3.483005 10.561953 7.675505 48 H 6.056587 6.863750 4.187417 11.335388 6.923903 11 12 13 14 15 11 C 0.000000 12 C 2.527304 0.000000 13 C 3.334506 1.550795 0.000000 14 C 4.770546 2.548938 1.561379 0.000000 15 C 5.833737 3.914753 2.551591 1.533542 0.000000 16 C 5.428576 2.964204 2.519231 1.504765 2.480700 17 C 7.208614 4.782197 4.815585 3.914740 4.671645 18 C 6.614041 4.348104 4.261795 3.671089 4.357310 19 C 10.191498 8.873455 8.896750 8.913694 9.279523 20 C 7.281319 5.302278 5.264791 4.932397 5.493751 21 C 8.277410 6.342813 6.506356 6.140937 6.780644 22 C 9.124468 7.407600 7.565828 7.335733 7.895828 23 C 9.086995 7.585178 7.594537 7.532232 7.944860 24 C 8.185610 6.738292 6.562696 6.588069 6.884471 25 C 7.236319 5.551598 5.312913 5.228963 5.574921 26 C 3.240440 2.506121 1.523123 2.533787 3.003022 27 C 3.588928 3.563021 2.532736 3.624576 3.675308 28 C 4.246064 4.694005 3.802755 4.770283 4.680436 29 C 4.593938 5.048890 4.341791 5.120535 5.127266 30 C 4.321122 4.365852 3.838953 4.415222 4.667845 31 C 3.654681 3.092160 2.552579 3.115191 3.633694 32 H 3.127004 4.448747 5.181233 6.588293 7.550763 33 H 1.080611 2.864687 3.525279 4.844768 5.852373 34 H 4.228341 2.612879 1.929931 2.537005 3.130288 35 H 4.925160 2.758447 2.164597 1.092146 2.157146 36 H 8.140440 5.745143 5.875952 4.952008 5.669981 37 H 8.551698 6.507081 6.800630 6.305922 7.054905 38 H 9.971375 8.272106 8.529102 8.267979 8.875456 39 H 8.405847 7.187891 6.900315 7.063005 7.226847 40 H 6.670932 5.059692 4.591057 4.600646 4.799964 41 H 3.845444 3.805518 2.729180 3.872206 3.824281 42 H 5.420450 6.093647 5.424311 6.172670 6.095968 43 H 4.995771 5.041239 4.682372 5.083103 5.380531 44 H 2.757671 1.090408 2.183188 2.830083 4.241095 45 H 3.311297 1.089472 2.177590 2.737724 4.172807 46 H 5.962928 4.191635 2.756444 2.160419 1.090824 47 H 6.804456 4.716021 3.505991 2.174096 1.092176 48 H 5.817958 4.242223 2.819485 2.172524 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432066 0.000000 18 C 2.227678 1.363745 0.000000 19 C 7.734134 6.611658 5.701356 0.000000 20 C 3.594660 2.534813 1.472623 4.228847 0.000000 21 C 4.717840 3.031820 2.501271 3.717833 1.398058 22 C 5.971167 4.407075 3.771530 2.452557 2.418330 23 C 6.316171 5.201807 4.266666 1.434709 2.794142 24 C 5.532148 4.934321 3.760144 2.454303 2.417465 25 C 4.150496 3.753984 2.484051 3.720370 1.397432 26 C 3.861535 6.242033 5.752547 10.273604 6.754812 27 C 4.881596 7.248095 6.571897 10.538389 7.387190 28 C 6.132587 8.535309 7.922252 11.879509 8.767504 29 C 6.571715 8.977687 8.550292 12.907312 9.545160 30 C 5.856534 8.192255 7.943529 12.700834 9.071471 31 C 4.511852 6.830046 6.585509 11.448768 7.735067 32 H 6.708689 7.883303 6.941267 8.596784 6.968151 33 H 5.715880 7.639423 7.176492 11.125275 7.994723 34 H 2.505674 4.245245 3.222521 7.079007 3.802274 35 H 2.120446 4.264714 4.329265 9.791336 5.697329 36 H 3.491111 1.079132 2.201898 6.600801 2.930571 37 H 4.823603 2.746440 2.724131 4.583344 2.156613 38 H 6.860750 5.074147 4.646186 2.668899 3.401942 39 H 6.173040 5.871999 4.629500 2.672212 3.400689 40 H 3.766168 4.018011 2.680104 4.594712 2.145605 41 H 4.912521 7.163989 6.314221 9.796317 6.944096 42 H 7.637137 10.045076 9.628268 13.928154 10.617620 43 H 6.489905 8.735827 8.628766 13.577591 9.831287 44 H 3.389212 5.145323 4.979058 9.790045 6.073129 45 H 2.551498 3.920321 3.492228 8.027752 4.408042 46 H 2.761928 4.796833 4.202210 8.596104 5.104554 47 H 2.690896 4.480855 4.406181 9.457220 5.600400 48 H 3.434347 5.704164 5.410972 10.255176 6.538538 21 22 23 24 25 21 C 0.000000 22 C 1.383486 0.000000 23 C 2.406331 1.397485 0.000000 24 C 2.780701 2.417883 1.396655 0.000000 25 C 2.407926 2.782533 2.407444 1.384415 0.000000 26 C 8.019436 9.055883 9.010467 7.906650 6.701272 27 C 8.710591 9.615748 9.373353 8.157483 7.076278 28 C 10.091451 10.998997 10.737118 9.503106 8.444300 29 C 10.829603 11.836177 11.702545 10.525920 9.386786 30 C 10.289429 11.394249 11.422261 10.340448 9.114394 31 C 8.930772 10.057817 10.142665 9.109382 7.852611 32 H 7.748442 8.151216 7.826783 7.044340 6.582807 33 H 9.020342 9.952666 9.971067 9.050953 8.020788 34 H 5.125632 6.001305 5.830346 4.707192 3.532675 35 H 6.794513 8.060679 8.386908 7.530271 6.158562 36 H 2.929829 4.248314 5.263274 5.269924 4.273335 37 H 1.084300 2.132837 3.384505 3.864730 3.394567 38 H 2.146710 1.083868 2.151699 3.398589 3.866358 39 H 3.864565 3.398809 2.151046 1.083880 2.146605 40 H 3.387750 3.865442 3.390614 2.142932 1.082931 41 H 8.287133 9.077833 8.702596 7.432916 6.452969 42 H 11.907894 12.903876 12.742961 11.547118 10.429382 43 H 10.999923 12.156969 12.270446 11.237292 9.979019 44 H 7.031689 8.173812 8.474245 7.697809 6.476013 45 H 5.349131 6.435030 6.719243 5.995975 4.816131 46 H 6.457665 7.444814 7.324538 6.168794 4.938788 47 H 6.796251 7.952836 8.107269 7.141727 5.829075 48 H 7.839924 8.942162 8.942927 7.832017 6.550444 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819037 2.426255 1.383717 0.000000 30 C 2.439837 2.785402 2.380337 1.389173 0.000000 31 C 1.392022 2.375725 2.716028 2.388279 1.381740 32 H 5.611105 5.565258 6.393912 7.183468 7.219685 33 H 3.042817 3.466393 3.851989 3.895718 3.512852 34 H 3.200692 3.615434 4.999249 5.878878 5.635976 35 H 2.748397 4.026718 4.977722 5.028598 4.074112 36 H 7.296510 8.323283 9.605067 10.016850 9.187288 37 H 8.320042 9.150090 10.514274 11.136943 10.473009 38 H 10.033028 10.637620 12.021207 12.827328 12.339125 39 H 8.129579 8.196744 9.492582 10.610019 10.565842 40 H 5.882735 6.142629 7.491761 8.486052 8.306097 41 H 2.144375 1.081200 2.145030 3.400280 3.866459 42 H 3.901652 3.398309 2.140405 1.082984 2.165461 43 H 3.404187 3.867989 3.379520 2.166307 1.083304 44 H 2.716108 3.950510 4.873488 4.922917 3.996131 45 H 3.453907 4.477321 5.691426 6.104976 5.400462 46 H 3.319541 3.663744 4.763754 5.475594 5.252235 47 H 4.012870 4.735681 5.661576 5.993331 5.440123 48 H 2.672646 3.195696 3.950198 4.277112 3.896886 31 32 33 34 35 31 C 0.000000 32 H 6.483983 0.000000 33 H 3.058124 4.158281 0.000000 34 H 4.434141 4.814038 4.817055 0.000000 35 H 2.805571 7.113596 4.799817 3.531285 0.000000 36 H 7.828639 8.693418 8.580133 5.281677 5.211915 37 H 9.094989 8.248252 9.230141 5.663467 6.806649 38 H 10.989008 8.918036 10.804230 7.026520 8.930669 39 H 9.408707 7.054687 9.294705 4.979302 8.067540 40 H 7.100131 6.208407 7.413917 2.736034 5.613521 41 H 3.363484 5.185955 4.004698 3.177870 4.516097 42 H 3.384173 7.961166 4.658150 6.930626 6.036835 43 H 2.129970 8.021468 4.066653 6.552393 4.538957 44 H 2.769768 5.161919 2.731065 3.613375 2.597055 45 H 4.082231 4.579199 3.808986 2.518558 3.043936 46 H 4.256875 7.273088 6.134762 2.689266 3.057137 47 H 4.447980 8.510498 6.798360 3.945990 2.525978 48 H 3.098731 7.810719 5.670051 3.788979 2.475739 36 37 38 39 40 36 H 0.000000 37 H 2.316712 0.000000 38 H 4.714142 2.460137 0.000000 39 H 6.282437 4.948543 4.291518 0.000000 40 H 4.739769 4.288342 4.949277 2.474889 0.000000 41 H 8.239538 8.838542 10.122271 7.367756 5.472284 42 H 11.080175 12.219820 13.899456 11.591138 9.509558 43 H 9.681076 11.098011 13.068834 11.517149 9.215119 44 H 6.043387 7.053112 8.983108 8.205647 6.031929 45 H 4.831190 5.465812 7.258998 6.560893 4.499881 46 H 5.805971 6.889720 8.470690 6.395619 4.056811 47 H 5.370598 6.979072 8.883874 7.560653 5.167510 48 H 6.700196 8.116077 9.932173 8.098347 5.710617 41 42 43 44 45 41 H 0.000000 42 H 4.279984 0.000000 43 H 4.949128 2.532337 0.000000 44 H 4.441444 5.919404 4.469428 0.000000 45 H 4.560382 7.160340 6.041353 1.774008 0.000000 46 H 3.499755 6.436940 6.087555 4.752842 4.375510 47 H 4.900834 6.914205 6.022132 4.939787 4.826458 48 H 3.547596 5.178738 4.598539 4.434790 4.737020 46 47 48 46 H 0.000000 47 H 1.776632 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338026 0.0735406 0.0655831 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1349260841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0938196317 Hartrees. 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-44707.chk" B after Tr= -0.000012 -0.000004 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000910 0.000000176 2 9 0.000001258 -0.000000687 0.000000654 3 9 0.000000274 0.000000308 0.000000507 4 8 0.000000727 -0.000001222 0.000000330 5 7 -0.000000666 0.000001863 -0.000000103 6 7 0.000001823 -0.000003557 0.000000697 7 7 -0.000001214 -0.000000757 0.000000769 8 7 -0.000000861 0.000000201 -0.000002551 9 7 -0.000001077 0.000000316 -0.000000653 10 6 0.000000412 0.000003426 0.000001568 11 6 -0.000000300 -0.000000250 -0.000002641 12 6 -0.000002374 0.000002589 -0.000000993 13 6 -0.000000867 -0.000001600 -0.000001681 14 6 0.000001662 -0.000000746 0.000001313 15 6 0.000000437 -0.000000055 -0.000000148 16 6 -0.000000297 0.000000918 0.000000920 17 6 0.000001584 -0.000000123 -0.000001186 18 6 -0.000001780 0.000000177 0.000000311 19 6 -0.000000381 0.000000598 0.000000255 20 6 0.000000351 0.000000011 -0.000000047 21 6 0.000001871 0.000000601 0.000000126 22 6 -0.000000442 0.000000136 -0.000000362 23 6 0.000000623 -0.000000574 0.000000160 24 6 -0.000000357 0.000000135 0.000000993 25 6 -0.000000041 -0.000001204 0.000000525 26 6 -0.000001293 0.000001504 0.000000127 27 6 0.000000392 0.000000434 -0.000000313 28 6 -0.000000407 0.000001301 -0.000000968 29 6 -0.000000946 -0.000000185 0.000001246 30 6 0.000001458 -0.000000886 0.000000113 31 6 -0.000000519 0.000001173 -0.000002116 32 1 -0.000000201 0.000000225 0.000000145 33 1 0.000000121 -0.000000750 0.000001234 34 1 0.000000103 -0.000000643 0.000001824 35 1 0.000000337 -0.000000784 -0.000000199 36 1 -0.000000381 -0.000000274 -0.000000170 37 1 -0.000000760 -0.000000769 0.000000016 38 1 -0.000000517 -0.000000405 -0.000000410 39 1 -0.000000029 0.000000338 0.000000123 40 1 0.000000167 0.000000233 -0.000000102 41 1 0.000000693 -0.000000094 -0.000000247 42 1 0.000000776 0.000000143 0.000000462 43 1 0.000000537 -0.000000220 0.000000505 44 1 -0.000000611 -0.000000169 0.000000283 45 1 -0.000000416 -0.000000151 0.000000424 46 1 0.000000473 -0.000000084 -0.000000522 47 1 0.000000395 0.000000193 -0.000000251 48 1 0.000000357 0.000000275 -0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003557 RMS 0.000000962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002874 RMS 0.000000729 Search for a local minimum. Step number 66 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 DE= 3.34D-10 DEPred=-1.97D-11 R=-1.70D+01 Trust test=-1.70D+01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 1 1 ITU= 0 1 1 0 0 0 Eigenvalues --- 0.00008 0.00223 0.00316 0.00367 0.00405 Eigenvalues --- 0.00570 0.00780 0.01037 0.01339 0.01555 Eigenvalues --- 0.01675 0.01821 0.01896 0.01995 0.02056 Eigenvalues --- 0.02123 0.02170 0.02176 0.02197 0.02212 Eigenvalues --- 0.02228 0.02233 0.02240 0.02262 0.02279 Eigenvalues --- 0.02295 0.02328 0.02351 0.02369 0.02476 Eigenvalues --- 0.02576 0.02793 0.03118 0.03990 0.04155 Eigenvalues --- 0.04673 0.05234 0.05396 0.05472 0.05567 Eigenvalues --- 0.05625 0.05749 0.06206 0.06866 0.06991 Eigenvalues --- 0.07427 0.08017 0.08288 0.09546 0.12336 Eigenvalues --- 0.13990 0.14813 0.15053 0.15516 0.15649 Eigenvalues --- 0.15793 0.15873 0.15963 0.15998 0.16001 Eigenvalues --- 0.16014 0.16032 0.16088 0.16577 0.18341 Eigenvalues --- 0.18579 0.18953 0.19423 0.20893 0.21599 Eigenvalues --- 0.22042 0.22419 0.22694 0.22796 0.23019 Eigenvalues --- 0.23340 0.23710 0.24047 0.24220 0.24440 Eigenvalues --- 0.24988 0.25056 0.25590 0.25819 0.26082 Eigenvalues --- 0.26712 0.27525 0.29429 0.30570 0.30651 Eigenvalues --- 0.32381 0.32982 0.33989 0.34427 0.34456 Eigenvalues --- 0.34672 0.34809 0.35025 0.35162 0.35461 Eigenvalues --- 0.35539 0.35582 0.35643 0.35728 0.35797 Eigenvalues --- 0.35900 0.36000 0.36089 0.37018 0.37852 Eigenvalues --- 0.37997 0.39027 0.40124 0.41379 0.42543 Eigenvalues --- 0.43243 0.44340 0.45241 0.45557 0.46138 Eigenvalues --- 0.46162 0.46303 0.47246 0.47474 0.47711 Eigenvalues --- 0.47932 0.49125 0.49536 0.51102 0.51483 Eigenvalues --- 0.52565 0.52845 0.54036 0.56277 0.56939 Eigenvalues --- 0.63677 0.66477 1.30526 Eigenvalue 1 is 7.59D-05 Eigenvector: D73 D74 D34 D37 D75 1 -0.27212 -0.24491 -0.21456 -0.20900 -0.19705 D35 D31 D38 D49 D33 1 -0.19251 -0.19230 -0.18694 0.18553 -0.18189 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-4.98544171D-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= 1.00000000D-04 Quartic linear search produced a step of -0.94298. Iteration 1 RMS(Cart)= 0.00079937 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 -0.00000 -0.00002 -0.00002 3.28309 R2 3.25236 -0.00000 -0.00000 -0.00005 -0.00005 3.25232 R3 2.56799 -0.00000 -0.00000 -0.00001 -0.00001 2.56798 R4 2.53436 -0.00000 -0.00000 -0.00001 -0.00001 2.53436 R5 2.65094 0.00000 0.00000 0.00003 0.00003 2.65098 R6 1.84004 0.00000 0.00000 0.00004 0.00004 1.84008 R7 2.55414 0.00000 0.00001 0.00008 0.00009 2.55422 R8 2.54570 -0.00000 -0.00000 0.00001 0.00001 2.54571 R9 2.72666 0.00000 0.00000 -0.00001 -0.00000 2.72665 R10 2.48936 0.00000 0.00000 0.00001 0.00001 2.48937 R11 2.56827 -0.00000 -0.00000 0.00001 0.00001 2.56827 R12 2.48546 -0.00000 -0.00000 -0.00003 -0.00003 2.48543 R13 2.45421 -0.00000 -0.00000 -0.00002 -0.00002 2.45419 R14 2.60921 0.00000 0.00000 -0.00003 -0.00003 2.60918 R15 2.18567 -0.00000 -0.00000 -0.00001 -0.00001 2.18566 R16 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04180 R17 2.04206 -0.00000 -0.00000 -0.00002 -0.00002 2.04204 R18 2.93058 0.00000 0.00001 0.00007 0.00008 2.93066 R19 2.06057 0.00000 -0.00000 0.00000 0.00000 2.06057 R20 2.05880 0.00000 0.00000 -0.00001 -0.00001 2.05880 R21 2.95058 -0.00000 -0.00001 -0.00006 -0.00007 2.95051 R22 2.87829 0.00000 0.00000 -0.00006 -0.00006 2.87823 R23 2.89797 -0.00000 -0.00000 -0.00003 -0.00003 2.89794 R24 2.84359 -0.00000 -0.00000 -0.00001 -0.00002 2.84358 R25 2.06386 -0.00000 -0.00000 0.00001 0.00001 2.06387 R26 2.06136 0.00000 -0.00000 0.00001 0.00001 2.06136 R27 2.06391 -0.00000 -0.00000 0.00001 0.00001 2.06393 R28 2.06258 0.00000 0.00000 0.00001 0.00001 2.06259 R29 2.57710 -0.00000 -0.00000 -0.00001 -0.00001 2.57710 R30 2.03926 0.00000 0.00000 -0.00001 -0.00001 2.03926 R31 2.78285 0.00000 0.00000 0.00002 0.00002 2.78287 R32 2.71121 -0.00000 -0.00000 -0.00004 -0.00005 2.71116 R33 2.64195 -0.00000 -0.00000 0.00001 0.00001 2.64196 R34 2.64076 0.00000 -0.00000 -0.00001 -0.00001 2.64075 R35 2.61441 -0.00000 -0.00000 -0.00003 -0.00003 2.61438 R36 2.04903 0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 -0.00000 -0.00000 0.00001 0.00001 2.64087 R38 2.04821 -0.00000 -0.00000 -0.00001 -0.00001 2.04820 R39 2.63929 -0.00000 -0.00000 -0.00002 -0.00002 2.63927 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61617 R41 2.04824 -0.00000 -0.00000 -0.00000 -0.00000 2.04824 R42 2.04644 0.00000 0.00000 0.00001 0.00001 2.04646 R43 2.62958 0.00000 0.00000 0.00002 0.00002 2.62960 R44 2.63054 -0.00000 0.00000 0.00000 0.00000 2.63054 R45 2.61577 0.00000 0.00000 -0.00001 -0.00001 2.61576 R46 2.04317 0.00000 0.00000 0.00001 0.00001 2.04318 R47 2.61485 -0.00000 -0.00000 -0.00002 -0.00002 2.61482 R48 2.62516 -0.00000 -0.00000 -0.00002 -0.00002 2.62513 R49 2.04654 -0.00000 -0.00000 -0.00001 -0.00001 2.04653 R50 2.61111 -0.00000 -0.00000 -0.00003 -0.00003 2.61108 R51 2.04715 -0.00000 -0.00000 -0.00001 -0.00001 2.04714 A1 1.55984 -0.00000 -0.00000 -0.00002 -0.00002 1.55981 A2 1.87130 0.00000 -0.00000 -0.00003 -0.00003 1.87127 A3 1.91139 0.00000 0.00000 0.00002 0.00002 1.91141 A4 2.10247 0.00000 0.00001 -0.00005 -0.00004 2.10243 A5 2.26616 -0.00000 -0.00001 0.00002 0.00001 2.26617 A6 1.78736 -0.00000 -0.00000 -0.00003 -0.00003 1.78733 A7 1.78766 0.00000 0.00000 0.00005 0.00006 1.78772 A8 1.96260 -0.00000 -0.00000 -0.00001 -0.00001 1.96259 A9 2.00995 -0.00000 0.00000 -0.00001 -0.00001 2.00994 A10 2.12365 0.00000 0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 0.00000 -0.00000 0.00001 0.00001 2.14958 A12 1.92835 -0.00000 -0.00000 -0.00003 -0.00003 1.92832 A13 2.14303 -0.00000 -0.00000 0.00002 0.00002 2.14305 A14 2.21180 0.00000 0.00000 0.00001 0.00002 2.21182 A15 1.95292 -0.00000 -0.00000 0.00002 0.00002 1.95293 A16 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A17 1.85398 0.00000 -0.00000 -0.00005 -0.00005 1.85393 A18 1.92479 0.00000 0.00000 0.00005 0.00006 1.92485 A19 1.91806 0.00000 -0.00000 0.00001 0.00001 1.91807 A20 1.90136 -0.00000 -0.00000 -0.00005 -0.00005 1.90131 A21 1.91807 0.00000 -0.00000 0.00007 0.00007 1.91814 A22 1.92543 -0.00000 -0.00000 -0.00001 -0.00002 1.92541 A23 1.86600 0.00000 0.00001 -0.00003 -0.00002 1.86598 A24 1.91940 0.00000 0.00000 0.00008 0.00008 1.91948 A25 1.90639 -0.00000 -0.00001 -0.00005 -0.00006 1.90633 A26 1.92782 0.00000 0.00000 -0.00006 -0.00006 1.92776 A27 1.93838 -0.00000 -0.00000 0.00001 0.00001 1.93839 A28 1.92829 -0.00000 0.00000 0.00011 0.00011 1.92839 A29 1.88523 0.00000 0.00000 -0.00000 -0.00000 1.88523 A30 1.91049 0.00000 0.00001 0.00006 0.00007 1.91056 A31 1.90816 -0.00000 -0.00001 -0.00012 -0.00013 1.90803 A32 1.89248 -0.00000 -0.00000 -0.00006 -0.00006 1.89242 A33 1.91398 0.00000 0.00001 0.00010 0.00011 1.91409 A34 1.93145 -0.00000 -0.00000 -0.00002 -0.00002 1.93143 A35 1.93000 -0.00000 -0.00001 -0.00004 -0.00004 1.92996 A36 1.90149 0.00000 0.00000 -0.00001 -0.00001 1.90148 A37 1.89358 -0.00000 -0.00000 -0.00002 -0.00002 1.89356 A38 1.89263 0.00000 0.00000 -0.00002 -0.00002 1.89261 A39 1.98376 0.00000 0.00000 0.00002 0.00002 1.98378 A40 2.13780 0.00000 0.00000 -0.00003 -0.00003 2.13777 A41 2.16149 -0.00000 -0.00001 0.00002 0.00001 2.16150 A42 1.92861 0.00000 0.00000 0.00002 0.00003 1.92864 A43 2.11514 -0.00000 -0.00000 -0.00010 -0.00011 2.11503 A44 2.23918 -0.00000 0.00000 0.00009 0.00009 2.23927 A45 1.98988 -0.00000 -0.00000 -0.00002 -0.00002 1.98986 A46 2.08302 0.00000 0.00000 0.00004 0.00005 2.08306 A47 2.21023 -0.00000 -0.00000 -0.00002 -0.00003 2.21020 A48 2.11538 -0.00000 -0.00000 0.00002 0.00002 2.11539 A49 2.09192 0.00000 0.00001 0.00002 0.00003 2.09195 A50 2.07588 -0.00000 -0.00000 -0.00004 -0.00004 2.07584 A51 2.10804 0.00000 0.00000 0.00002 0.00003 2.10806 A52 2.09622 -0.00000 0.00000 0.00005 0.00005 2.09627 A53 2.07874 -0.00000 -0.00000 -0.00007 -0.00007 2.07867 A54 2.09142 0.00000 -0.00000 0.00001 0.00001 2.09143 A55 2.10213 -0.00000 -0.00000 -0.00002 -0.00003 2.10210 A56 2.08959 0.00000 0.00000 0.00001 0.00001 2.08961 A57 2.09402 -0.00000 -0.00000 0.00003 0.00002 2.09404 A58 2.09750 0.00000 0.00000 0.00000 0.00001 2.09751 A59 2.09166 -0.00000 -0.00000 -0.00003 -0.00003 2.09163 A60 2.09290 0.00000 0.00000 0.00001 0.00001 2.09291 A61 2.08973 -0.00000 0.00000 0.00001 0.00001 2.08974 A62 2.10055 -0.00000 -0.00000 -0.00002 -0.00002 2.10053 A63 2.10640 -0.00000 -0.00000 0.00002 0.00002 2.10642 A64 2.08099 0.00000 0.00000 -0.00000 -0.00000 2.08099 A65 2.09578 0.00000 0.00000 -0.00001 -0.00001 2.09576 A66 2.10508 0.00000 0.00000 0.00002 0.00002 2.10510 A67 2.13235 -0.00000 -0.00000 -0.00002 -0.00002 2.13232 A68 2.04530 -0.00000 -0.00000 0.00001 0.00000 2.04531 A69 2.09118 -0.00000 -0.00000 -0.00001 -0.00001 2.09117 A70 2.09000 0.00000 0.00000 0.00000 0.00001 2.09001 A71 2.10194 -0.00000 -0.00000 0.00001 0.00000 2.10195 A72 2.07174 -0.00000 -0.00000 -0.00002 -0.00002 2.07172 A73 2.07410 0.00000 0.00000 0.00002 0.00002 2.07412 A74 2.13734 0.00000 0.00000 -0.00000 -0.00000 2.13734 A75 2.06441 0.00000 0.00000 0.00001 0.00001 2.06442 A76 2.09257 -0.00000 -0.00000 -0.00001 -0.00001 2.09256 A77 2.12621 0.00000 0.00000 -0.00001 -0.00000 2.12620 A78 2.07805 0.00000 0.00000 0.00001 0.00001 2.07805 A79 2.12718 0.00000 0.00000 -0.00000 -0.00000 2.12718 A80 2.07795 -0.00000 -0.00000 -0.00000 -0.00001 2.07795 A81 2.07980 -0.00000 -0.00001 -0.00005 -0.00005 2.07975 A82 2.05326 0.00000 0.00000 0.00006 0.00007 2.05333 A83 2.15009 0.00000 0.00000 -0.00001 -0.00001 2.15008 A84 3.13950 0.00000 0.00000 0.00011 0.00011 3.13961 A85 3.14452 0.00000 0.00001 -0.00021 -0.00021 3.14432 D1 -0.00089 0.00000 0.00001 -0.00019 -0.00019 -0.00107 D2 3.12332 0.00000 0.00001 -0.00025 -0.00023 3.12309 D3 0.00786 -0.00000 -0.00000 0.00032 0.00032 0.00818 D4 -3.11157 -0.00000 -0.00000 -0.00005 -0.00005 -3.11162 D5 1.15828 0.00000 0.00000 -0.00003 -0.00003 1.15825 D6 -0.96100 0.00000 -0.00000 -0.00017 -0.00017 -0.96117 D7 -3.05786 -0.00000 -0.00001 -0.00007 -0.00008 -3.05793 D8 0.00895 0.00000 0.00002 0.00003 0.00005 0.00900 D9 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-0.00002 -0.00008 -0.00010 2.39211 D64 -0.76855 0.00000 -0.00001 -0.00013 -0.00015 -0.76870 D65 -1.75107 -0.00000 -0.00002 0.00005 0.00003 -1.75104 D66 1.37135 -0.00000 -0.00001 -0.00001 -0.00002 1.37132 D67 0.32930 -0.00000 -0.00002 -0.00010 -0.00012 0.32919 D68 -2.83146 0.00000 -0.00001 -0.00016 -0.00017 -2.83163 D69 -0.01316 0.00000 -0.00000 -0.00039 -0.00039 -0.01355 D70 3.14046 -0.00000 -0.00000 -0.00021 -0.00021 3.14024 D71 3.10428 0.00000 -0.00000 0.00001 0.00001 3.10429 D72 -0.02529 -0.00000 -0.00000 0.00019 0.00018 -0.02510 D73 2.85370 -0.00000 -0.00001 0.00070 0.00069 2.85438 D74 -0.28885 -0.00000 -0.00002 0.00063 0.00061 -0.28824 D75 -0.30050 -0.00000 -0.00001 0.00051 0.00050 -0.29999 D76 2.84014 -0.00000 -0.00002 0.00045 0.00043 2.84057 D77 3.12812 -0.00000 -0.00001 -0.00008 -0.00009 3.12803 D78 -0.03433 0.00000 0.00001 0.00014 0.00015 -0.03418 D79 -0.01252 -0.00000 -0.00001 -0.00001 -0.00002 -0.01254 D80 3.10821 0.00000 0.00001 0.00021 0.00022 3.10843 D81 -3.13129 0.00000 0.00000 0.00002 0.00002 -3.13127 D82 0.00513 0.00000 0.00001 0.00009 0.00010 0.00524 D83 0.00936 -0.00000 -0.00000 -0.00005 -0.00005 0.00931 D84 -3.13739 0.00000 0.00000 0.00003 0.00003 -3.13736 D85 0.00665 0.00000 0.00001 0.00004 0.00005 0.00670 D86 3.13844 0.00000 0.00001 0.00014 0.00015 3.13859 D87 -3.11428 -0.00000 -0.00001 -0.00018 -0.00019 -3.11447 D88 0.01750 -0.00000 -0.00001 -0.00008 -0.00009 0.01742 D89 3.14112 0.00000 0.00000 0.00006 0.00006 3.14118 D90 0.00251 -0.00000 -0.00000 -0.00001 -0.00001 0.00249 D91 0.00926 -0.00000 -0.00001 -0.00004 -0.00004 0.00922 D92 -3.12935 -0.00000 -0.00001 -0.00011 -0.00012 -3.12946 D93 3.13896 -0.00000 -0.00001 -0.00012 -0.00013 3.13883 D94 -0.00105 -0.00000 -0.00001 -0.00010 -0.00010 -0.00116 D95 -0.00562 -0.00000 -0.00000 -0.00005 -0.00005 -0.00567 D96 3.13755 -0.00000 -0.00000 -0.00003 -0.00003 3.13752 D97 -0.00039 0.00000 0.00001 0.00008 0.00008 -0.00031 D98 -3.13678 0.00000 0.00000 0.00000 0.00000 -3.13678 D99 3.13961 0.00000 0.00001 0.00006 0.00006 3.13967 D100 0.00323 -0.00000 -0.00000 -0.00002 -0.00002 0.00320 D101 -3.11106 0.00000 0.00002 0.00000 0.00002 -3.11103 D102 0.01923 0.00000 0.00002 0.00000 0.00002 0.01925 D103 -0.00133 0.00000 0.00000 0.00012 0.00012 -0.00121 D104 3.12895 -0.00000 -0.00000 0.00012 0.00012 3.12907 D105 -0.02423 0.00000 -0.00001 -0.00010 -0.00012 -0.02435 D106 3.10850 -0.00000 -0.00002 0.00003 0.00001 3.10851 D107 -3.13342 0.00000 0.00000 -0.00022 -0.00022 -3.13364 D108 -0.00069 -0.00000 -0.00001 -0.00009 -0.00009 -0.00079 D109 -3.14078 -0.00000 -0.00000 -0.00008 -0.00009 -3.14087 D110 0.00246 -0.00000 -0.00000 -0.00007 -0.00007 0.00239 D111 0.01220 -0.00000 0.00000 -0.00008 -0.00008 0.01212 D112 -3.12774 0.00000 0.00000 -0.00007 -0.00007 -3.12781 D113 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D114 -0.00176 -0.00000 -0.00001 0.00004 0.00003 -0.00174 D115 -0.00148 0.00000 -0.00000 -0.00001 -0.00002 -0.00150 D116 3.13817 -0.00000 -0.00001 0.00003 0.00002 3.13819 D117 -0.00055 -0.00000 -0.00000 0.00005 0.00005 -0.00050 D118 3.14123 -0.00000 -0.00001 0.00005 0.00005 3.14128 D119 -3.14016 0.00000 0.00001 0.00001 0.00002 -3.14015 D120 0.00162 -0.00000 0.00000 0.00001 0.00001 0.00163 D121 3.13451 -0.00000 -0.00000 0.00013 0.00013 3.13463 D122 0.00165 0.00000 0.00000 0.00000 0.00001 0.00166 D123 -0.00727 -0.00000 0.00000 0.00013 0.00013 -0.00714 D124 -3.14013 0.00000 0.00001 -0.00000 0.00001 -3.14012 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.004360 0.000006 NO RMS Displacement 0.000799 0.000004 NO Predicted change in Energy=-8.128198D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003537 7.876763 6.631276 2 9 0 -2.037336 10.798095 2.859951 3 9 0 2.342308 9.517430 -0.057253 4 8 0 1.068688 8.394158 4.422599 5 7 0 1.132715 11.116804 5.112019 6 7 0 2.112397 10.810527 5.991415 7 7 0 2.806098 12.410817 4.555231 8 7 0 -0.505457 7.375443 6.475289 9 7 0 3.789397 4.381584 12.018059 10 6 0 3.088506 11.612624 5.618343 11 6 0 1.571275 12.065603 4.262189 12 6 0 -0.112151 10.387321 5.120531 13 6 0 -0.073633 9.166563 4.164828 14 6 0 -1.363033 8.305230 4.347435 15 6 0 -1.347160 7.085457 3.418136 16 6 0 -1.492312 7.846605 5.774754 17 6 0 -2.215679 7.206163 8.006628 18 6 0 -0.890150 7.012958 7.750827 19 6 0 3.002734 4.830872 11.299010 20 6 0 0.112327 6.460945 8.677633 21 6 0 -0.129845 6.398314 10.053137 22 6 0 0.811626 5.863341 10.914193 23 6 0 2.023920 5.385829 10.408918 24 6 0 2.280297 5.453748 9.037690 25 6 0 1.330580 5.987326 8.183323 26 6 0 0.038920 9.658138 2.727644 27 6 0 1.155247 9.346579 1.957524 28 6 0 1.257239 9.832232 0.665335 29 6 0 0.283046 10.631094 0.093144 30 6 0 -0.835912 10.950186 0.852013 31 6 0 -0.934711 10.461346 2.140592 32 1 0 4.038049 11.628593 6.133652 33 1 0 0.961449 12.462934 3.463479 34 1 0 0.964899 8.014470 5.313222 35 1 0 -2.224639 8.931722 4.106733 36 1 0 -2.763711 6.975049 8.907053 37 1 0 -1.055755 6.788540 10.460716 38 1 0 0.619253 5.820060 11.979969 39 1 0 3.222677 5.086349 8.648161 40 1 0 1.524781 6.037179 7.119107 41 1 0 1.942384 8.735122 2.376501 42 1 0 0.406974 10.990934 -0.920759 43 1 0 -1.633379 11.571233 0.462293 44 1 0 -0.927946 11.056740 4.846036 45 1 0 -0.260736 10.050834 6.146027 46 1 0 -0.449517 6.494117 3.603763 47 1 0 -2.225751 6.459497 3.588767 48 1 0 -1.344798 7.399539 2.372831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867301 0.000000 3 F 8.718158 5.415853 0.000000 4 O 4.661435 4.227075 4.790921 0.000000 5 N 5.469423 3.901615 5.544591 2.809306 0.000000 6 N 5.932047 5.198702 6.189616 3.064205 1.351636 7 N 7.656336 5.379005 5.464596 4.378326 2.187395 8 N 2.552657 5.208826 7.441236 2.780153 4.305798 9 N 9.347602 12.609257 13.201672 9.010773 10.005725 10 C 7.217734 5.877622 6.095822 3.983465 2.080222 11 C 6.639870 4.073686 5.073979 3.709155 1.347133 12 C 4.116475 2.997548 5.795733 2.419543 1.442882 13 C 4.041199 2.867182 4.877074 1.402837 2.481105 14 C 2.844428 2.980213 5.882199 2.434507 3.836442 15 C 3.700544 3.817276 5.621832 2.925400 5.027005 16 C 1.737338 4.183829 7.176927 2.947348 4.245490 17 C 1.721051 6.278699 9.546904 5.004365 5.906235 18 C 2.542825 6.289989 8.814039 4.101447 5.281746 19 C 8.193930 11.499034 12.303036 7.982642 9.016029 20 C 3.987572 7.568179 9.519094 4.770456 5.952463 21 C 4.706702 8.645144 10.865561 6.092851 6.947867 22 C 6.078875 9.866063 11.664819 6.972225 7.833722 23 C 6.763923 10.137718 11.256653 6.767461 7.854646 24 C 6.291322 9.239505 9.961694 5.604737 6.985559 25 C 4.976283 7.926200 9.021769 4.472636 5.981940 26 C 5.260056 2.372308 3.616774 2.351795 3.001556 27 C 6.426493 3.621306 2.344703 2.644086 3.617325 28 C 7.587524 4.074733 1.341123 4.027485 4.630186 29 C 7.818897 3.614869 2.345939 4.936121 5.113409 30 C 6.895246 2.344859 3.602866 4.786425 4.695838 31 C 5.579100 1.358918 4.057137 3.673476 3.678757 32 H 7.994235 6.951053 6.757208 4.712364 3.121959 33 H 6.840250 3.482620 4.793571 4.181669 2.135201 34 H 4.183864 4.772895 5.744402 0.973728 3.113378 35 H 2.844809 2.252310 6.207967 3.351828 4.130013 36 H 2.459627 7.191018 10.625155 6.067247 6.836560 37 H 4.432008 8.649373 11.385137 6.599252 7.220237 38 H 6.779613 10.724412 12.709610 7.996363 8.688376 39 H 7.114772 9.684790 9.807842 5.782443 7.296480 40 H 4.911997 7.314056 8.017521 3.610337 5.475830 41 H 6.580428 4.508631 2.587490 2.250803 3.716319 42 H 8.852282 4.506174 2.581159 5.977674 6.077578 43 H 7.320028 2.551409 4.504900 5.751434 5.429340 44 H 4.196119 2.289580 6.091493 3.354876 2.078624 45 H 3.533414 3.809593 6.748411 2.735352 2.036460 46 H 4.195303 4.647435 5.507972 2.566241 5.113465 47 H 3.445353 4.403420 6.596331 3.910437 5.940546 48 H 4.594945 3.502439 4.897502 3.318995 5.240160 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.345929 6.325189 0.000000 9 N 8.970177 11.005874 7.624386 0.000000 10 C 1.317320 1.359071 5.621799 9.681712 0.000000 11 C 2.204144 1.315232 5.586433 11.140814 2.084787 12 C 2.426140 3.595870 3.325878 9.943181 3.463147 13 C 3.289037 4.355508 2.955133 9.974580 4.253827 14 C 4.588878 5.854971 2.475420 10.038974 5.689487 15 C 5.697934 6.848504 3.184139 10.375636 6.709045 16 C 4.671799 6.387144 1.298701 8.881535 5.932222 17 C 5.982037 8.013664 2.301850 7.754403 7.297614 18 C 5.150956 7.280863 1.380718 6.857956 6.444697 19 C 8.044845 10.147551 6.484638 1.156602 8.847004 20 C 5.489527 7.723443 2.463388 5.385446 6.690044 21 C 6.402566 8.660077 3.727849 4.825824 7.564007 22 C 7.099324 9.342579 4.870835 3.504460 8.141528 23 C 6.996392 9.177577 5.082298 2.591284 7.928172 24 C 6.164662 8.292751 4.244907 3.508492 7.090619 25 C 5.355275 7.523393 2.866231 4.830051 6.427550 26 C 4.034788 4.309826 4.421751 11.323423 4.634235 27 C 4.396767 4.343150 5.201299 11.524074 4.719539 28 C 5.482288 4.917251 6.549692 12.845455 5.572757 29 C 6.178052 5.426180 7.207827 13.912385 6.273901 30 C 5.926675 5.395508 6.671523 13.755748 6.209491 31 C 4.922970 4.860512 5.338225 12.523779 5.441183 32 H 2.097045 2.149649 6.232932 9.338480 1.080476 33 H 3.231965 2.144148 6.091419 12.103155 3.144971 34 H 3.097521 4.826224 1.980076 8.132065 4.189214 35 H 5.088400 6.132991 3.314762 10.929842 6.140172 36 H 6.854799 8.916765 3.342679 7.703742 8.159115 37 H 6.796191 9.022121 4.065822 5.629765 7.993451 38 H 7.937066 10.165977 5.829724 3.481447 8.951049 39 H 6.407592 8.400800 4.884701 3.489137 7.196531 40 H 4.939821 6.988455 2.515416 5.645282 5.981899 41 H 4.171788 4.359313 4.963942 10.738919 4.483654 42 H 7.121739 6.144781 8.282864 14.917685 7.094855 43 H 6.721660 6.096393 7.418422 14.650368 6.991621 44 H 3.258251 3.982610 4.047828 10.874233 4.127633 45 H 2.496557 4.183972 2.706662 9.111791 3.732969 46 H 5.558388 6.819946 3.004251 9.655649 6.540279 47 H 6.597250 7.853138 3.482869 10.561851 7.675625 48 H 6.056500 6.863361 4.187510 11.335715 6.923700 11 12 13 14 15 11 C 0.000000 12 C 2.527312 0.000000 13 C 3.334612 1.550838 0.000000 14 C 4.770517 2.549016 1.561343 0.000000 15 C 5.833656 3.914805 2.551553 1.533524 0.000000 16 C 5.428938 2.964472 2.519286 1.504756 2.480739 17 C 7.209438 4.782693 4.815698 3.914670 4.671526 18 C 6.615016 4.348571 4.261936 3.671057 4.357330 19 C 10.193491 8.874133 8.897123 8.913780 9.279704 20 C 7.282641 5.302810 5.265012 4.932412 5.493854 21 C 8.279315 6.343744 6.506807 6.141019 6.780653 22 C 9.126571 7.408528 7.566300 7.335822 7.895873 23 C 9.088814 7.585826 7.594889 7.532326 7.945058 24 C 8.186864 6.738552 6.562832 6.588118 6.884788 25 C 7.237312 5.551767 5.312971 5.228983 5.575230 26 C 3.240190 2.506080 1.523093 2.533684 3.002779 27 C 3.588544 3.562871 2.532734 3.624613 3.675337 28 C 4.245459 4.693838 3.802734 4.770264 4.680339 29 C 4.593287 5.048784 4.341737 5.120372 5.126859 30 C 4.320648 4.365878 3.838896 4.414932 4.667172 31 C 3.654419 3.092267 2.552538 3.114875 3.633023 32 H 3.127031 4.448745 5.181099 6.588399 7.550801 33 H 1.080601 2.864718 3.525528 4.844698 5.852264 34 H 4.228953 2.612965 1.929942 2.537037 3.130501 35 H 4.924870 2.758471 2.164568 1.092151 2.157042 36 H 8.141290 5.745618 5.876049 4.951908 5.669834 37 H 8.553971 6.508394 6.801305 6.306106 7.054857 38 H 9.973830 8.273253 8.529689 8.268077 8.875415 39 H 8.406775 7.187875 6.900295 7.063015 7.227241 40 H 6.671285 5.059406 4.590832 4.600619 4.800429 41 H 3.845210 3.805335 2.729209 3.872360 3.824591 42 H 5.419729 6.093523 5.424252 6.172504 6.095552 43 H 4.995340 5.041326 4.682309 5.082735 5.379695 44 H 2.757678 1.090409 2.183269 2.829966 4.240959 45 H 3.311254 1.089469 2.177634 2.738088 4.173149 46 H 5.963102 4.191829 2.756456 2.160484 1.090827 47 H 6.804361 4.716079 3.505947 2.174072 1.092182 48 H 5.817672 4.242182 2.819484 2.172480 1.091474 16 17 18 19 20 16 C 0.000000 17 C 2.432012 0.000000 18 C 2.227651 1.363740 0.000000 19 C 7.734176 6.611628 5.701373 0.000000 20 C 3.594665 2.534800 1.472633 4.228855 0.000000 21 C 4.717882 3.031752 2.501296 3.717813 1.398064 22 C 5.971206 4.407004 3.771544 2.452556 2.418337 23 C 6.316231 5.201809 4.266709 1.434684 2.794175 24 C 5.532186 4.934354 3.760171 2.454274 2.417474 25 C 4.150522 3.754029 2.484073 3.720348 1.397425 26 C 3.861503 6.242040 5.752609 10.273996 6.754983 27 C 4.881674 7.248184 6.572047 10.538889 7.387450 28 C 6.132610 8.535336 7.922359 11.880042 8.767742 29 C 6.571603 8.977583 8.550287 12.907777 9.545299 30 C 5.856318 8.192068 7.943446 12.701219 9.071536 31 C 4.511643 6.829895 6.585446 11.449119 7.735140 32 H 6.709481 7.885114 6.943089 8.600105 6.970488 33 H 5.716068 7.639894 7.177187 11.127029 7.995766 34 H 2.505808 4.245453 3.222755 7.079387 3.802575 35 H 2.120396 4.264600 4.329195 9.791386 5.697304 36 H 3.491040 1.079128 2.201936 6.600821 2.930620 37 H 4.823724 2.746339 2.724203 4.583289 2.156645 38 H 6.860778 5.074008 4.646175 2.668929 3.401930 39 H 6.173054 5.872043 4.629512 2.672198 3.400685 40 H 3.766186 4.018116 2.680132 4.594682 2.145601 41 H 4.912710 7.164184 6.314466 9.796871 6.944440 42 H 7.637015 10.044951 9.628252 13.928643 10.617756 43 H 6.489608 8.735554 8.628615 13.577940 9.831294 44 H 3.389099 5.145341 4.979097 9.790432 6.073272 45 H 2.552107 3.921198 3.492884 8.028168 4.408572 46 H 2.762218 4.797036 4.202558 8.596583 5.104990 47 H 2.690826 4.480526 4.406007 9.457131 5.600283 48 H 3.434343 5.703989 5.411007 10.255523 6.538708 21 22 23 24 25 21 C 0.000000 22 C 1.383468 0.000000 23 C 2.406328 1.397490 0.000000 24 C 2.780670 2.417856 1.396642 0.000000 25 C 2.407895 2.782506 2.407445 1.384417 0.000000 26 C 8.019836 9.056332 9.010817 7.906791 6.701319 27 C 8.711066 9.616286 9.373803 8.157733 7.076432 28 C 10.091908 10.999534 10.737583 9.503372 8.444455 29 C 10.829975 11.836637 11.702933 10.526102 9.386847 30 C 10.289740 11.394641 11.422571 10.340546 9.114372 31 C 8.931091 10.058202 10.142957 9.109460 7.852578 32 H 7.751743 8.154846 7.829860 7.046406 6.584484 33 H 9.021870 9.954408 9.972632 9.052065 8.021639 34 H 5.126131 6.001810 5.830728 4.707359 3.532777 35 H 6.794559 8.060731 8.386963 7.530278 6.158541 36 H 2.929740 4.248240 5.263329 5.270051 4.273476 37 H 1.084299 2.132779 3.384476 3.864701 3.394563 38 H 2.146674 1.083862 2.151708 3.398567 3.866327 39 H 3.864533 3.398792 2.151040 1.083879 2.146594 40 H 3.387733 3.865422 3.390612 2.142931 1.082937 41 H 8.287674 9.078432 8.703111 7.433239 6.453206 42 H 11.908263 12.904343 12.743363 11.547315 10.429451 43 H 11.000182 12.157315 12.270714 11.237345 9.978947 44 H 7.032197 8.174353 8.474574 7.697812 6.475908 45 H 5.350097 6.435874 6.719685 5.995979 4.816115 46 H 6.458002 7.445183 7.325048 6.169425 4.939428 47 H 6.795928 7.952543 8.107215 7.141902 5.829269 48 H 7.840004 8.942312 8.943265 7.832481 6.550863 26 27 28 29 30 26 C 0.000000 27 C 1.391524 0.000000 28 C 2.401609 1.384201 0.000000 29 C 2.819013 2.426237 1.383704 0.000000 30 C 2.439818 2.785395 2.380326 1.389161 0.000000 31 C 1.392024 2.375740 2.716029 2.388261 1.381725 32 H 5.610403 5.564008 6.392363 7.182116 7.218825 33 H 3.042925 3.466573 3.851972 3.895513 3.512643 34 H 3.200671 3.615447 4.999257 5.878849 5.635933 35 H 2.748321 4.026765 4.977712 5.028444 4.073815 36 H 7.296492 8.323361 9.605073 10.016705 9.187045 37 H 8.320655 9.150757 10.514917 11.137511 10.473528 38 H 10.033600 10.638281 12.021875 12.827926 12.339655 39 H 8.129580 8.196856 9.492726 10.610087 10.565825 40 H 5.882523 6.142526 7.491674 8.485878 8.305840 41 H 2.144396 1.081206 2.145032 3.400269 3.866458 42 H 3.901622 3.398284 2.140383 1.082979 2.165444 43 H 3.404164 3.867976 3.379500 2.166291 1.083298 44 H 2.716340 3.950677 4.873675 4.923176 3.996504 45 H 3.453889 4.477113 5.691223 6.104899 5.400578 46 H 3.319214 3.663592 4.763442 5.475004 5.251474 47 H 4.012676 4.735751 5.661537 5.992967 5.439463 48 H 2.672421 3.195883 3.950206 4.276657 3.896017 31 32 33 34 35 31 C 0.000000 32 H 6.483466 0.000000 33 H 3.058072 4.158296 0.000000 34 H 4.434107 4.814482 4.817717 0.000000 35 H 2.805240 7.113563 4.799416 3.531306 0.000000 36 H 7.828441 8.695468 8.580571 5.281907 5.211740 37 H 9.095527 8.252056 9.231965 5.664153 6.806806 38 H 10.989525 8.922255 10.806270 7.027120 8.930733 39 H 9.408661 7.056099 9.295595 4.979284 8.067509 40 H 7.099857 6.208989 7.414263 2.735757 5.613459 41 H 3.363506 5.184609 4.005039 3.177916 4.516241 42 H 3.384148 7.959651 4.657871 6.930595 6.036673 43 H 2.129948 8.020767 4.066372 6.552338 4.538563 44 H 2.770192 5.161984 2.731055 3.613383 2.596860 45 H 4.082434 4.579195 3.808940 2.518437 3.044346 46 H 4.256194 7.273337 6.134923 2.689665 3.057115 47 H 4.447334 8.510651 6.798176 3.946129 2.525903 48 H 3.097865 7.810487 5.669767 3.789293 2.475505 36 37 38 39 40 36 H 0.000000 37 H 2.316413 0.000000 38 H 4.713943 2.460028 0.000000 39 H 6.282599 4.948514 4.291514 0.000000 40 H 4.739990 4.288363 4.949252 2.474860 0.000000 41 H 8.239739 8.839262 10.122986 7.367931 5.472258 42 H 11.080003 12.220379 13.900064 11.591227 9.509398 43 H 9.680730 11.098480 13.069323 11.517093 9.214820 44 H 6.043351 7.053970 8.983854 8.205449 6.031477 45 H 4.832039 5.467281 7.260076 6.560561 4.499376 46 H 5.806175 6.889993 8.470977 6.396309 4.057621 47 H 5.370229 6.978599 8.883423 7.560977 5.167993 48 H 6.699967 8.116079 9.932238 8.098916 5.711186 41 42 43 44 45 41 H 0.000000 42 H 4.279965 0.000000 43 H 4.949121 2.532315 0.000000 44 H 4.441543 5.919651 4.469849 0.000000 45 H 4.560062 7.160244 6.041572 1.773976 0.000000 46 H 3.499924 6.436322 6.086664 4.752858 4.375955 47 H 4.901163 6.913826 6.021261 4.939602 4.826859 48 H 3.548149 5.178278 4.597442 4.434594 4.737253 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771019 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338143 0.0735327 0.0655760 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1059499443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0648435725 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000576 -0.000094 0.000165 Rot= 1.000000 0.000005 -0.000005 0.000016 Ang= 0.00 deg. B after Tr= -0.000550 -0.000090 0.000157 Rot= 1.000000 0.000005 -0.000004 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. SCF Done: E(RCAM-B3LYP) = -1794.79827031 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007320 -0.000020001 -0.000014425 2 9 0.000001530 0.000024251 -0.000002721 3 9 0.000001125 -0.000000976 -0.000005088 4 8 -0.000010249 0.000006425 0.000038143 5 7 0.000008935 -0.000018058 0.000016120 6 7 -0.000017039 0.000025506 -0.000023275 7 7 0.000018620 0.000029725 0.000010569 8 7 0.000020197 0.000018381 0.000001255 9 7 0.000002552 -0.000011072 0.000009886 10 6 -0.000008104 -0.000019199 -0.000017447 11 6 0.000005082 -0.000021978 0.000016372 12 6 0.000003338 -0.000019769 0.000003906 13 6 0.000006628 0.000003959 -0.000000538 14 6 -0.000026883 0.000010219 0.000007289 15 6 -0.000001700 -0.000015602 -0.000007178 16 6 0.000011910 0.000011602 -0.000016033 17 6 -0.000006558 0.000031168 0.000021605 18 6 -0.000006702 -0.000035672 0.000008572 19 6 0.000013194 0.000013677 -0.000001071 20 6 -0.000002950 -0.000004943 -0.000000421 21 6 -0.000014496 -0.000003626 -0.000003860 22 6 0.000007633 -0.000007867 0.000002701 23 6 -0.000019468 0.000000135 -0.000002274 24 6 0.000002851 -0.000001891 -0.000008342 25 6 0.000006917 0.000010385 -0.000008915 26 6 0.000005441 -0.000002673 -0.000026593 27 6 -0.000005912 0.000005424 0.000016948 28 6 0.000006804 -0.000003103 0.000005053 29 6 0.000002446 0.000002795 -0.000009806 30 6 -0.000010347 0.000008238 -0.000000911 31 6 0.000009587 -0.000015804 0.000011656 32 1 -0.000000015 0.000003414 0.000001934 33 1 -0.000002625 -0.000001506 -0.000006158 34 1 0.000002281 0.000003721 -0.000023426 35 1 0.000007354 -0.000004942 0.000005864 36 1 0.000005984 -0.000002654 0.000005603 37 1 0.000000668 0.000007134 -0.000003872 38 1 0.000002109 0.000001333 0.000004265 39 1 -0.000000101 -0.000001780 0.000000672 40 1 -0.000001821 -0.000002671 0.000003973 41 1 -0.000001581 0.000004747 -0.000000991 42 1 0.000000769 0.000001977 -0.000002883 43 1 -0.000002958 0.000001788 -0.000002554 44 1 -0.000002922 -0.000001929 -0.000013633 45 1 -0.000008221 -0.000011594 0.000003488 46 1 0.000000342 0.000004616 0.000006052 47 1 0.000003625 0.000001567 -0.000001023 48 1 0.000000051 -0.000002876 0.000001512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038143 RMS 0.000011434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034698 RMS 0.000008269 Search for a local minimum. Step number 67 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 DE= 6.93D-08 DEPred=-8.13D-10 R=-8.52D+01 Trust test=-8.52D+01 RLast= 2.54D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 1 ITU= 1 0 1 1 0 0 0 Eigenvalues --- 0.00009 0.00228 0.00271 0.00344 0.00430 Eigenvalues --- 0.00670 0.00875 0.01038 0.01529 0.01557 Eigenvalues --- 0.01793 0.01867 0.01951 0.02054 0.02095 Eigenvalues --- 0.02123 0.02171 0.02178 0.02192 0.02216 Eigenvalues --- 0.02231 0.02238 0.02252 0.02261 0.02290 Eigenvalues --- 0.02323 0.02327 0.02368 0.02415 0.02516 Eigenvalues --- 0.02575 0.02932 0.03453 0.03901 0.04413 Eigenvalues --- 0.04735 0.05131 0.05278 0.05462 0.05518 Eigenvalues --- 0.05596 0.05724 0.06301 0.06753 0.07034 Eigenvalues --- 0.07844 0.07933 0.08308 0.09728 0.12255 Eigenvalues --- 0.13741 0.14172 0.15147 0.15528 0.15647 Eigenvalues --- 0.15785 0.15906 0.15972 0.15996 0.16003 Eigenvalues --- 0.16023 0.16029 0.16100 0.16630 0.17572 Eigenvalues --- 0.18718 0.19051 0.19900 0.20809 0.21309 Eigenvalues --- 0.22041 0.22491 0.22663 0.22962 0.23273 Eigenvalues --- 0.23485 0.23713 0.24177 0.24243 0.24510 Eigenvalues --- 0.24977 0.25086 0.25662 0.25842 0.26008 Eigenvalues --- 0.27465 0.27629 0.29684 0.30486 0.30689 Eigenvalues --- 0.32437 0.33000 0.33972 0.34438 0.34534 Eigenvalues --- 0.34593 0.34775 0.34960 0.35085 0.35462 Eigenvalues --- 0.35536 0.35591 0.35647 0.35668 0.35837 Eigenvalues --- 0.35923 0.36028 0.36083 0.37064 0.37685 Eigenvalues --- 0.37963 0.39364 0.39957 0.41699 0.42529 Eigenvalues --- 0.43209 0.44228 0.44947 0.45427 0.46129 Eigenvalues --- 0.46186 0.46561 0.47266 0.47681 0.47685 Eigenvalues --- 0.47767 0.48988 0.49481 0.51391 0.51485 Eigenvalues --- 0.52530 0.52833 0.54017 0.56265 0.56920 Eigenvalues --- 0.63559 0.66472 1.30529 Eigenvalue 1 is 8.63D-05 Eigenvector: D16 D15 D14 D19 D18 1 0.34901 0.34533 0.32024 0.24962 0.24593 D17 D67 D65 D63 D76 1 0.22084 -0.21254 -0.20221 -0.19399 -0.17189 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.55614416D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.02610 -0.06443 1.03833 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00078224 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28309 0.00001 0.00002 0.00000 0.00002 3.28312 R2 3.25232 0.00001 0.00004 0.00000 0.00005 3.25236 R3 2.56798 0.00000 0.00001 0.00000 0.00001 2.56799 R4 2.53436 0.00000 0.00001 -0.00000 0.00001 2.53436 R5 2.65098 -0.00001 -0.00003 0.00000 -0.00003 2.65095 R6 1.84008 -0.00002 -0.00003 -0.00000 -0.00004 1.84004 R7 2.55422 -0.00003 -0.00008 -0.00000 -0.00008 2.55414 R8 2.54571 -0.00000 -0.00001 -0.00000 -0.00001 2.54570 R9 2.72665 0.00000 0.00001 -0.00000 0.00001 2.72666 R10 2.48937 -0.00000 -0.00001 -0.00000 -0.00001 2.48936 R11 2.56827 -0.00001 -0.00001 -0.00000 -0.00001 2.56827 R12 2.48543 0.00001 0.00003 0.00000 0.00003 2.48546 R13 2.45419 0.00001 0.00002 -0.00000 0.00002 2.45421 R14 2.60918 0.00002 0.00003 0.00000 0.00003 2.60921 R15 2.18566 0.00001 0.00001 -0.00000 0.00001 2.18567 R16 2.04180 0.00000 0.00000 -0.00000 0.00000 2.04181 R17 2.04204 0.00001 0.00001 0.00000 0.00002 2.04206 R18 2.93066 -0.00003 -0.00007 -0.00000 -0.00007 2.93059 R19 2.06057 0.00000 -0.00000 0.00000 -0.00000 2.06057 R20 2.05880 0.00001 0.00001 0.00000 0.00001 2.05881 R21 2.95051 0.00001 0.00006 -0.00000 0.00006 2.95057 R22 2.87823 0.00003 0.00006 0.00000 0.00006 2.87829 R23 2.89794 0.00001 0.00003 0.00000 0.00003 2.89797 R24 2.84358 -0.00000 0.00001 0.00000 0.00001 2.84359 R25 2.06387 -0.00001 -0.00001 0.00000 -0.00001 2.06386 R26 2.06136 -0.00000 -0.00001 0.00000 -0.00001 2.06136 R27 2.06393 -0.00000 -0.00001 -0.00000 -0.00001 2.06391 R28 2.06259 -0.00000 -0.00001 -0.00000 -0.00001 2.06258 R29 2.57710 0.00001 0.00001 -0.00000 0.00001 2.57710 R30 2.03926 0.00000 0.00001 -0.00000 0.00001 2.03926 R31 2.78287 -0.00001 -0.00002 0.00000 -0.00002 2.78286 R32 2.71116 0.00002 0.00004 0.00000 0.00004 2.71120 R33 2.64196 -0.00000 -0.00001 0.00000 -0.00001 2.64195 R34 2.64075 0.00000 0.00001 0.00000 0.00001 2.64076 R35 2.61438 0.00001 0.00003 -0.00000 0.00003 2.61441 R36 2.04903 0.00000 0.00000 -0.00000 0.00000 2.04903 R37 2.64087 -0.00000 -0.00001 -0.00000 -0.00001 2.64086 R38 2.04820 0.00000 0.00001 -0.00000 0.00001 2.04821 R39 2.63927 0.00001 0.00002 0.00000 0.00002 2.63929 R40 2.61617 0.00000 -0.00000 0.00000 -0.00000 2.61617 R41 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04646 -0.00000 -0.00001 0.00000 -0.00001 2.04644 R43 2.62960 -0.00001 -0.00002 -0.00000 -0.00002 2.62958 R44 2.63054 0.00001 -0.00000 -0.00000 -0.00000 2.63054 R45 2.61576 0.00001 0.00001 0.00000 0.00001 2.61577 R46 2.04318 -0.00000 -0.00001 -0.00000 -0.00001 2.04317 R47 2.61482 0.00001 0.00002 0.00000 0.00002 2.61484 R48 2.62513 0.00001 0.00002 -0.00000 0.00002 2.62515 R49 2.04653 0.00000 0.00001 -0.00000 0.00001 2.04654 R50 2.61108 0.00001 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3.13819 -0.00000 -0.00003 -0.00000 -0.00003 3.13816 D117 -0.00050 -0.00000 -0.00005 -0.00000 -0.00005 -0.00055 D118 3.14128 -0.00000 -0.00005 -0.00000 -0.00005 3.14123 D119 -3.14015 -0.00000 -0.00001 0.00000 -0.00001 -3.14015 D120 0.00163 -0.00000 -0.00001 -0.00000 -0.00001 0.00162 D121 3.13463 -0.00001 -0.00013 -0.00001 -0.00014 3.13450 D122 0.00166 -0.00000 -0.00000 -0.00000 -0.00000 0.00165 D123 -0.00714 -0.00001 -0.00013 -0.00000 -0.00013 -0.00727 D124 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14011 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.004056 0.000006 NO RMS Displacement 0.000782 0.000004 NO Predicted change in Energy=-6.994003D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003753 7.876280 6.630990 2 9 0 -2.037035 10.798978 2.860029 3 9 0 2.342050 9.517162 -0.057518 4 8 0 1.068441 8.394016 4.422421 5 7 0 1.132514 11.116126 5.112588 6 7 0 2.111670 10.809739 5.992468 7 7 0 2.806344 12.410035 4.556760 8 7 0 -0.505568 7.375455 6.475027 9 7 0 3.789949 4.382703 12.017845 10 6 0 3.088091 11.611700 5.619936 11 6 0 1.571644 12.064897 4.263030 12 6 0 -0.112528 10.386929 5.120485 13 6 0 -0.073888 9.166367 4.164601 14 6 0 -1.363295 8.304965 4.347105 15 6 0 -1.347199 7.085092 3.417913 16 6 0 -1.492520 7.846370 5.774447 17 6 0 -2.215692 7.206238 8.006528 18 6 0 -0.890188 7.012995 7.750612 19 6 0 3.003295 4.831882 11.298711 20 6 0 0.112417 6.461167 8.677377 21 6 0 -0.129367 6.399308 10.052979 22 6 0 0.812273 5.864576 10.914027 23 6 0 2.024283 5.386519 10.408601 24 6 0 2.280255 5.453639 9.037246 25 6 0 1.330413 5.987034 8.182907 26 6 0 0.038759 9.658138 2.727460 27 6 0 1.154992 9.346408 1.957293 28 6 0 1.257109 9.832213 0.665165 29 6 0 0.283155 10.631479 0.093102 30 6 0 -0.835675 10.950834 0.852066 31 6 0 -0.934599 10.461794 2.140574 32 1 0 4.037337 11.627573 6.135799 33 1 0 0.962293 12.462273 3.463967 34 1 0 0.964574 8.014185 5.312954 35 1 0 -2.224905 8.931421 4.106351 36 1 0 -2.763577 6.975110 8.907043 37 1 0 -1.055005 6.790133 10.460601 38 1 0 0.620298 5.821987 11.979907 39 1 0 3.222422 5.085787 8.647629 40 1 0 1.524270 6.036280 7.118606 41 1 0 1.941972 8.734696 2.376178 42 1 0 0.407184 10.991445 -0.920749 43 1 0 -1.632939 11.572237 0.462483 44 1 0 -0.928047 11.056566 4.845703 45 1 0 -0.261645 10.050276 6.145853 46 1 0 -0.449576 6.493838 3.603892 47 1 0 -2.225804 6.459124 3.588399 48 1 0 -1.344560 7.399041 2.372572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867942 0.000000 3 F 8.718156 5.415857 0.000000 4 O 4.661394 4.227161 4.790969 0.000000 5 N 5.469081 3.901364 5.545237 2.808971 0.000000 6 N 5.931311 5.198465 6.190812 3.064163 1.351595 7 N 7.656016 5.378914 5.465880 4.377987 2.187431 8 N 2.552661 5.209041 7.441100 2.779957 4.304901 9 N 9.347602 12.609041 13.201267 9.010422 10.004175 10 C 7.217074 5.877459 6.097307 3.983280 2.080211 11 C 6.639729 4.073515 5.074604 3.708637 1.347127 12 C 4.116329 2.997194 5.795960 2.419439 1.442886 13 C 4.041226 2.867277 4.877099 1.402822 2.481057 14 C 2.844469 2.980843 5.882151 2.434531 3.836358 15 C 3.700543 3.818384 5.621756 2.925344 5.026941 16 C 1.737350 4.184283 7.176858 2.947272 4.245016 17 C 1.721075 6.279024 9.546843 5.004215 5.905302 18 C 2.542827 6.290209 8.813915 4.101256 5.280736 19 C 8.193937 11.498805 12.302562 7.982220 9.014414 20 C 3.987575 7.568242 9.518862 4.770171 5.951215 21 C 4.706755 8.644930 10.865130 6.092355 6.946090 22 C 6.078932 9.865788 11.664321 6.971703 7.831859 23 C 6.763904 10.137552 11.256235 6.767054 7.853114 24 C 6.291263 9.239570 9.961464 5.604545 6.984554 25 C 4.976212 7.926383 9.021630 4.472521 5.981104 26 C 5.260176 2.372343 3.616783 2.351838 3.001810 27 C 6.426499 3.621315 2.344723 2.644125 3.617774 28 C 7.587602 4.074733 1.341127 4.027528 4.630716 29 C 7.819134 3.614861 2.345940 4.936184 5.113857 30 C 6.895608 2.344833 3.602873 4.786482 4.696076 31 C 5.579437 1.358923 4.057137 3.673513 3.678855 32 H 7.993394 6.950916 6.759068 4.712314 3.121944 33 H 6.840386 3.482422 4.793565 4.180982 2.135190 34 H 4.183760 4.773004 5.744419 0.973709 3.112938 35 H 2.844948 2.253083 6.207896 3.351840 4.130097 36 H 2.459717 7.191398 10.625102 6.067082 6.835599 37 H 4.432071 8.648926 11.384528 6.598567 7.218081 38 H 6.779733 10.723994 12.708987 7.995734 8.686216 39 H 7.114698 9.684975 9.807737 5.782421 7.295835 40 H 4.911859 7.314483 8.017609 3.610556 5.475620 41 H 6.580312 4.508644 2.587506 2.250829 3.716769 42 H 8.852542 4.506166 2.581159 5.977739 6.078059 43 H 7.320499 2.551362 4.504916 5.751491 5.429479 44 H 4.196430 2.288910 6.091377 3.354744 2.078626 45 H 3.532814 3.809095 6.748722 2.735424 2.036504 46 H 4.195032 4.648396 5.508137 2.566133 5.113190 47 H 3.445417 4.404599 6.596180 3.910428 5.940464 48 H 4.595085 3.503813 4.897230 3.318799 5.240257 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344780 6.324200 0.000000 9 N 8.968199 11.003333 7.624360 0.000000 10 C 1.317315 1.359067 5.620617 9.679062 0.000000 11 C 2.204088 1.315250 5.585571 11.138857 2.084753 12 C 2.426145 3.595909 3.325393 9.942517 3.463160 13 C 3.289139 4.355561 2.954958 9.974272 4.253912 14 C 4.588735 5.855036 2.475426 10.038939 5.689414 15 C 5.697816 6.848644 3.184117 10.375550 6.709016 16 C 4.671111 6.386708 1.298710 8.881525 5.931575 17 C 5.980612 8.012568 2.301880 7.754401 7.296165 18 C 5.149514 7.279635 1.380734 6.857944 6.443180 19 C 8.042760 10.145004 6.484583 1.156607 8.844298 20 C 5.487789 7.721771 2.463366 5.385442 6.688091 21 C 6.400149 8.657694 3.727751 4.825809 7.561278 22 C 7.096818 9.339925 4.870747 3.504414 8.138561 23 C 6.994368 9.175262 5.082226 2.591310 7.925647 24 C 6.163352 8.291138 4.244897 3.508568 7.088887 25 C 5.354146 7.522118 2.866251 4.830108 6.426128 26 C 4.035272 4.310314 4.421673 11.323113 4.634787 27 C 4.397636 4.343962 5.201157 11.523718 4.720527 28 C 5.483246 4.918314 6.549595 12.845069 5.573942 29 C 6.178815 5.427153 7.207825 13.912020 6.274902 30 C 5.927097 5.396140 6.671581 13.755412 6.210094 31 C 4.923201 4.860890 5.338262 12.523465 5.441533 32 H 2.097042 2.149640 6.231659 9.335300 1.080478 33 H 3.231911 2.144166 6.090715 12.101401 3.144947 34 H 3.097207 4.825706 1.979825 8.131788 4.188756 35 H 5.088359 6.133277 3.314781 10.929823 6.140257 36 H 6.853259 8.915570 3.342691 7.703659 8.157515 37 H 6.793326 9.019349 4.065622 5.629770 7.990293 38 H 7.934186 10.162888 5.829626 3.481331 8.947626 39 H 6.406815 8.399580 4.884740 3.489236 7.195311 40 H 4.939549 6.987956 2.515517 5.645366 5.981376 41 H 4.172788 4.360069 4.963724 10.738557 4.484720 42 H 7.122559 6.145850 8.282874 14.917298 7.095952 43 H 6.721922 6.096904 7.418533 14.650034 6.992067 44 H 3.258201 3.982593 4.047686 10.873801 4.127587 45 H 2.496585 4.184045 2.706016 9.111371 3.733010 46 H 5.558082 6.819850 3.003964 9.655313 6.540033 47 H 6.597051 7.853253 3.483029 10.562024 7.675523 48 H 6.056569 6.863726 4.187434 11.335465 6.923891 11 12 13 14 15 11 C 0.000000 12 C 2.527299 0.000000 13 C 3.334507 1.550799 0.000000 14 C 4.770537 2.548942 1.561375 0.000000 15 C 5.833723 3.914753 2.551582 1.533541 0.000000 16 C 5.428577 2.964200 2.519229 1.504764 2.480709 17 C 7.208624 4.782189 4.815582 3.914736 4.671653 18 C 6.614043 4.348075 4.261787 3.671086 4.357332 19 C 10.191513 8.873409 8.896760 8.913711 9.279587 20 C 7.281318 5.302234 5.264784 4.932400 5.493789 21 C 8.277430 6.342784 6.506357 6.140936 6.780672 22 C 9.124494 7.407568 7.565834 7.335738 7.895866 23 C 9.087005 7.585133 7.594544 7.532247 7.944921 24 C 8.185597 6.738232 6.562697 6.588090 6.884546 25 C 7.236301 5.551539 5.312908 5.228981 5.574989 26 C 3.240401 2.506111 1.523123 2.533788 3.003027 27 C 3.588899 3.563014 2.532740 3.624579 3.675313 28 C 4.245991 4.693985 3.802757 4.770293 4.680462 29 C 4.593821 5.048856 4.341790 5.120547 5.127307 30 C 4.320994 4.365813 3.838950 4.415235 4.667889 31 C 3.654588 3.092131 2.552576 3.115200 3.633724 32 H 3.127004 4.448757 5.181247 6.588321 7.550779 33 H 1.080609 2.864671 3.525274 4.844739 5.852346 34 H 4.228373 2.612873 1.929932 2.537004 3.130286 35 H 4.925140 2.758461 2.164594 1.092145 2.157138 36 H 8.140450 5.745136 5.875950 4.952003 5.669989 37 H 8.551743 6.507077 6.800639 6.305917 7.054916 38 H 9.971418 8.272086 8.529113 8.267979 8.875484 39 H 8.405816 7.187819 6.900313 7.063031 7.226935 40 H 6.670891 5.059619 4.591045 4.600672 4.800049 41 H 3.845464 3.805531 2.729192 3.872210 3.824272 42 H 5.420316 6.093607 5.424309 6.172686 6.096018 43 H 4.995620 5.041189 4.682364 5.083116 5.380584 44 H 2.757661 1.090408 2.183195 2.830079 4.241094 45 H 3.311294 1.089473 2.177592 2.737743 4.172818 46 H 5.962926 4.191636 2.756437 2.160423 1.090824 47 H 6.804442 4.716023 3.505983 2.174094 1.092176 48 H 5.817928 4.242216 2.819471 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734144 6.611646 5.701357 0.000000 20 C 3.594664 2.534810 1.472625 4.228846 0.000000 21 C 4.717839 3.031807 2.501270 3.717828 1.398058 22 C 5.971169 4.407060 3.771529 2.452553 2.418331 23 C 6.316182 5.201800 4.266670 1.434706 2.794143 24 C 5.532165 4.934321 3.760150 2.454301 2.417465 25 C 4.150513 3.753988 2.484058 3.720369 1.397432 26 C 3.861535 6.242029 5.752546 10.273635 6.754817 27 C 4.881609 7.248109 6.571920 10.538466 7.387226 28 C 6.132602 8.535321 7.922275 11.879596 8.767543 29 C 6.571722 8.977684 8.550299 12.907368 9.545178 30 C 5.856533 8.192238 7.943518 12.700853 9.071465 31 C 4.511846 6.830026 6.585493 11.448773 7.735053 32 H 6.708754 7.883413 6.941358 8.596879 6.968240 33 H 5.715853 7.639394 7.176464 11.125276 7.994698 34 H 2.505683 4.245257 3.222530 7.079034 3.802285 35 H 2.120440 4.264706 4.329257 9.791340 5.697324 36 H 3.491108 1.079132 2.201897 6.600781 2.930567 37 H 4.823597 2.746418 2.724128 4.583337 2.156614 38 H 6.860748 5.074124 4.646182 2.668896 3.401941 39 H 6.173060 5.872002 4.629506 2.672213 3.400688 40 H 3.766193 4.018025 2.680114 4.594711 2.145605 41 H 4.912545 7.164021 6.314264 9.796426 6.944157 42 H 7.637148 10.045075 9.628278 13.928216 10.617642 43 H 6.489897 8.735798 8.628742 13.577588 9.831266 44 H 3.389182 5.145276 4.978996 9.789967 6.073054 45 H 2.551509 3.920327 3.492191 8.027665 4.407974 46 H 2.761953 4.796862 4.202256 8.596201 5.104621 47 H 2.690904 4.480864 4.406207 9.457288 5.600444 48 H 3.434349 5.704166 5.410989 10.255248 6.538574 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406328 1.397485 0.000000 24 C 2.780697 2.417881 1.396653 0.000000 25 C 2.407923 2.782532 2.407444 1.384415 0.000000 26 C 8.019443 9.055900 9.010492 7.906675 6.701289 27 C 8.710632 9.615805 9.373420 8.157549 7.076330 28 C 10.091492 10.999055 10.737193 9.503183 8.444361 29 C 10.829616 11.836205 11.702591 10.525975 9.386829 30 C 10.289415 11.394245 11.422273 10.340471 9.114410 31 C 8.930752 10.057805 10.142666 9.109390 7.852614 32 H 7.748579 8.151358 7.826875 7.044373 6.582840 33 H 9.020329 9.952663 9.971060 9.050933 8.020762 34 H 5.125658 6.001336 5.830371 4.707203 3.532677 35 H 6.794502 8.060672 8.386911 7.530282 6.158572 36 H 2.929809 4.248290 5.263259 5.269921 4.273338 37 H 1.084300 2.132833 3.384502 3.864727 3.394566 38 H 2.146707 1.083867 2.151699 3.398586 3.866357 39 H 3.864561 3.398807 2.151046 1.083880 2.146604 40 H 3.387749 3.865442 3.390615 2.142933 1.082932 41 H 8.287204 9.077923 8.702694 7.433007 6.453042 42 H 11.907909 12.903906 12.743013 11.547179 10.429431 43 H 10.999888 12.156942 12.270438 11.237299 9.979023 44 H 7.031619 8.173740 8.474168 7.697728 6.475935 45 H 5.349084 6.434972 6.719160 5.995872 4.816033 46 H 6.457724 7.444885 7.324630 6.168900 4.938886 47 H 6.796279 7.952875 8.107334 7.141813 5.829155 48 H 7.839950 8.942202 8.942992 7.832098 6.550514 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380334 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388275 1.381738 32 H 5.611067 5.565207 6.393811 7.183333 7.219560 33 H 3.042783 3.466383 3.851938 3.895609 3.512715 34 H 3.200702 3.615459 4.999275 5.878896 5.635985 35 H 2.748387 4.026707 4.977712 5.028591 4.074108 36 H 7.296504 8.323296 9.605078 10.016844 9.187265 37 H 8.320051 9.150130 10.514309 11.136949 10.472988 38 H 10.033047 10.637680 12.021266 12.827354 12.339116 39 H 8.129606 8.196814 9.492668 10.610086 10.565875 40 H 5.882751 6.142676 7.491822 8.486102 8.306125 41 H 2.144380 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398306 2.140400 1.082983 2.165461 43 H 3.404184 3.867988 3.379518 2.166306 1.083303 44 H 2.716113 3.950520 4.873484 4.922898 3.996104 45 H 3.453901 4.477312 5.691407 6.104949 5.400435 46 H 3.319547 3.663752 4.763784 5.475637 5.252278 47 H 4.012873 4.735684 5.661600 5.993373 5.440169 48 H 2.672646 3.195693 3.950221 4.277159 3.896939 31 32 33 34 35 31 C 0.000000 32 H 6.483904 0.000000 33 H 3.058020 4.158281 0.000000 34 H 4.434145 4.814096 4.817078 0.000000 35 H 2.805567 7.113618 4.799771 3.531287 0.000000 36 H 7.828616 8.693540 8.580101 5.281690 5.211906 37 H 9.094968 8.248435 9.230143 5.663503 6.806634 38 H 10.988994 8.918217 10.804239 7.026558 8.930658 39 H 9.408721 7.054668 9.294679 4.979302 8.067557 40 H 7.100142 6.208379 7.413878 2.736010 5.613540 41 H 3.363486 5.185947 4.004733 3.177908 4.516089 42 H 3.384171 7.961001 4.658027 6.930643 6.036831 43 H 2.129965 8.021321 4.066485 6.552395 4.538955 44 H 2.769751 5.161921 2.731042 3.613367 2.597060 45 H 4.082214 4.579215 3.808971 2.518531 3.043977 46 H 4.256902 7.273113 6.134750 2.689269 3.057134 47 H 4.448008 8.510525 6.798326 3.945987 2.525971 48 H 3.098765 7.810709 5.670011 3.788977 2.475719 36 37 38 39 40 36 H 0.000000 37 H 2.316673 0.000000 38 H 4.714106 2.460130 0.000000 39 H 6.282437 4.948539 4.291516 0.000000 40 H 4.739782 4.288343 4.949276 2.474887 0.000000 41 H 8.239571 8.838614 10.122367 7.367848 5.472344 42 H 11.080170 12.219826 13.899483 11.591213 9.509615 43 H 9.681039 11.097968 13.068799 11.517169 9.215138 44 H 6.043338 7.053059 8.983043 8.205561 6.031851 45 H 4.831199 5.465803 7.258956 6.560774 4.499767 46 H 5.806000 6.889760 8.470753 6.395738 4.056926 47 H 5.370606 6.979075 8.883898 7.560755 5.167612 48 H 6.700197 8.116084 9.932203 8.098445 5.710704 41 42 43 44 45 41 H 0.000000 42 H 4.279978 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441469 5.919379 4.469386 0.000000 45 H 4.560387 7.160307 6.041317 1.774007 0.000000 46 H 3.499747 6.436993 6.087605 4.752843 4.375516 47 H 4.900823 6.914259 6.022190 4.939783 4.826475 48 H 3.547573 5.178796 4.598605 4.434789 4.737025 46 47 48 46 H 0.000000 47 H 1.776635 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338061 0.0735404 0.0655825 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1362267558 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0951201320 Hartrees. 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-44707.chk" B after Tr= 0.000568 0.000068 -0.000132 Rot= 1.000000 -0.000004 0.000004 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000409 -0.000000554 2 9 -0.000000236 -0.000000051 -0.000000403 3 9 0.000000454 0.000000328 0.000000054 4 8 -0.000000252 0.000000216 0.000000299 5 7 0.000000763 0.000000226 0.000000313 6 7 -0.000000949 0.000000526 0.000000114 7 7 -0.000000389 0.000000533 0.000000093 8 7 0.000000049 -0.000000243 -0.000000006 9 7 0.000000132 -0.000000049 0.000000302 10 6 -0.000000438 -0.000000248 0.000000178 11 6 -0.000000436 0.000000171 0.000000306 12 6 -0.000000019 -0.000000479 0.000000538 13 6 0.000000125 0.000000367 0.000000162 14 6 -0.000000197 -0.000000081 -0.000000208 15 6 0.000000276 -0.000000292 -0.000000179 16 6 -0.000000083 -0.000000126 -0.000000057 17 6 -0.000000209 -0.000000089 -0.000000134 18 6 0.000000250 -0.000000468 -0.000000037 19 6 -0.000000380 0.000000186 0.000000114 20 6 0.000000012 -0.000000017 -0.000000240 21 6 -0.000000508 -0.000000210 -0.000000330 22 6 -0.000000144 -0.000000202 0.000000053 23 6 0.000000003 -0.000000010 -0.000000182 24 6 -0.000000060 0.000000108 -0.000000068 25 6 -0.000000098 0.000000114 -0.000000057 26 6 0.000000464 -0.000000240 -0.000000177 27 6 0.000000072 0.000000159 0.000000246 28 6 0.000000406 0.000000012 0.000000314 29 6 0.000000368 0.000000220 -0.000000198 30 6 -0.000000187 0.000000220 0.000000114 31 6 0.000000197 -0.000000153 0.000000169 32 1 -0.000000209 0.000000315 0.000000496 33 1 -0.000000008 0.000000070 0.000000166 34 1 0.000000129 0.000000279 -0.000000357 35 1 0.000000145 -0.000000136 -0.000000149 36 1 -0.000000157 -0.000000412 -0.000000242 37 1 -0.000000208 -0.000000177 -0.000000148 38 1 -0.000000259 -0.000000115 0.000000071 39 1 -0.000000007 0.000000137 0.000000150 40 1 0.000000051 0.000000014 0.000000200 41 1 0.000000191 0.000000300 0.000000174 42 1 0.000000253 0.000000224 -0.000000022 43 1 0.000000109 -0.000000017 -0.000000155 44 1 0.000000186 -0.000000215 -0.000000038 45 1 -0.000000232 0.000000027 -0.000000077 46 1 0.000000195 0.000000027 -0.000000108 47 1 0.000000364 -0.000000210 -0.000000298 48 1 0.000000347 -0.000000131 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000949 RMS 0.000000260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000732 RMS 0.000000152 Search for a local minimum. Step number 68 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 DE= -6.96D-08 DEPred=-6.99D-08 R= 9.95D-01 Trust test= 9.95D-01 RLast= 2.46D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 ITU= 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00015 0.00221 0.00329 0.00409 0.00503 Eigenvalues --- 0.00807 0.00918 0.01135 0.01400 0.01583 Eigenvalues --- 0.01782 0.01892 0.01937 0.02034 0.02102 Eigenvalues --- 0.02118 0.02143 0.02175 0.02180 0.02210 Eigenvalues --- 0.02232 0.02235 0.02248 0.02257 0.02264 Eigenvalues --- 0.02294 0.02337 0.02351 0.02425 0.02544 Eigenvalues --- 0.02561 0.03325 0.03412 0.04279 0.04436 Eigenvalues --- 0.04885 0.05272 0.05358 0.05486 0.05593 Eigenvalues --- 0.05725 0.05834 0.05890 0.06921 0.07062 Eigenvalues --- 0.07738 0.08184 0.08441 0.09767 0.12255 Eigenvalues --- 0.14107 0.15014 0.15244 0.15578 0.15640 Eigenvalues --- 0.15806 0.15904 0.15956 0.15996 0.16008 Eigenvalues --- 0.16027 0.16042 0.16066 0.16731 0.18292 Eigenvalues --- 0.18560 0.19511 0.20362 0.20803 0.21356 Eigenvalues --- 0.22010 0.22428 0.22652 0.22939 0.23362 Eigenvalues --- 0.23480 0.23655 0.24091 0.24441 0.24589 Eigenvalues --- 0.24948 0.25142 0.25625 0.25805 0.26151 Eigenvalues --- 0.27255 0.27521 0.29380 0.30475 0.30621 Eigenvalues --- 0.31995 0.32963 0.33793 0.34424 0.34551 Eigenvalues --- 0.34762 0.34848 0.35070 0.35173 0.35474 Eigenvalues --- 0.35510 0.35566 0.35644 0.35667 0.35822 Eigenvalues --- 0.35939 0.36049 0.36124 0.37093 0.37113 Eigenvalues --- 0.38011 0.39658 0.40465 0.41727 0.42295 Eigenvalues --- 0.43632 0.44192 0.45182 0.45513 0.46038 Eigenvalues --- 0.46220 0.46856 0.47172 0.47532 0.47689 Eigenvalues --- 0.47971 0.48943 0.49450 0.51773 0.52237 Eigenvalues --- 0.52521 0.52988 0.54388 0.56164 0.56853 Eigenvalues --- 0.63567 0.67110 1.30974 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.31462999D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.04642 0.01165 0.94194 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 -0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 0.00000 0.00000 -0.00000 0.00000 3.25236 R3 2.56799 0.00000 0.00000 -0.00000 0.00000 2.56799 R4 2.53436 0.00000 0.00000 -0.00000 0.00000 2.53436 R5 2.65095 -0.00000 -0.00000 0.00000 -0.00000 2.65095 R6 1.84004 -0.00000 -0.00000 0.00000 -0.00000 1.84004 R7 2.55414 -0.00000 -0.00001 0.00000 -0.00000 2.55414 R8 2.54570 -0.00000 0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 0.00000 -0.00000 0.00000 0.00000 2.72666 R10 2.48936 -0.00000 -0.00000 0.00000 -0.00000 2.48936 R11 2.56827 0.00000 0.00000 -0.00000 0.00000 2.56827 R12 2.48546 -0.00000 0.00000 0.00000 0.00000 2.48546 R13 2.45421 0.00000 0.00000 -0.00000 0.00000 2.45421 R14 2.60921 -0.00000 -0.00000 0.00000 -0.00000 2.60921 R15 2.18567 0.00000 0.00000 -0.00000 0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R18 2.93059 0.00000 -0.00001 0.00001 -0.00000 2.93059 R19 2.06057 -0.00000 0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 0.00000 -0.00000 2.05881 R21 2.95057 0.00000 0.00001 -0.00000 0.00000 2.95057 R22 2.87829 0.00000 -0.00000 0.00000 0.00000 2.87829 R23 2.89797 0.00000 0.00000 -0.00000 0.00000 2.89797 R24 2.84359 0.00000 0.00000 -0.00000 0.00000 2.84359 R25 2.06386 -0.00000 0.00000 -0.00000 0.00000 2.06386 R26 2.06136 -0.00000 -0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 0.00000 -0.00000 0.00000 -0.00000 2.06258 R29 2.57710 0.00000 0.00000 -0.00000 0.00000 2.57710 R30 2.03926 0.00000 -0.00000 0.00000 0.00000 2.03926 R31 2.78286 -0.00000 -0.00000 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3.13755 D97 -0.00038 -0.00000 -0.00001 0.00000 -0.00000 -0.00039 D98 -3.13678 0.00000 -0.00000 0.00000 0.00000 -3.13678 D99 3.13962 -0.00000 -0.00001 0.00000 -0.00000 3.13962 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.11103 -0.00000 -0.00002 0.00002 -0.00000 -3.11104 D102 0.01924 -0.00000 -0.00002 0.00002 -0.00000 0.01924 D103 -0.00132 0.00000 -0.00000 0.00000 -0.00000 -0.00133 D104 3.12895 -0.00000 0.00000 -0.00000 0.00000 3.12895 D105 -0.02424 -0.00000 0.00001 -0.00001 -0.00000 -0.02424 D106 3.10847 0.00000 0.00002 -0.00002 0.00000 3.10848 D107 -3.13342 -0.00000 -0.00001 0.00000 -0.00000 -3.13342 D108 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D109 -3.14079 -0.00000 0.00000 -0.00000 0.00000 -3.14079 D110 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D111 0.01220 0.00000 -0.00000 0.00000 0.00000 0.01220 D112 -3.12774 0.00000 -0.00000 0.00000 0.00000 -3.12774 D113 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D114 -0.00177 0.00000 0.00001 -0.00001 0.00000 -0.00177 D115 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D116 3.13816 0.00000 0.00001 -0.00001 0.00000 3.13816 D117 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D118 3.14123 0.00000 0.00001 -0.00001 0.00000 3.14123 D119 -3.14015 -0.00000 -0.00001 0.00001 -0.00000 -3.14016 D120 0.00162 0.00000 -0.00000 0.00000 0.00000 0.00162 D121 3.13450 0.00000 0.00001 -0.00000 0.00000 3.13450 D122 0.00165 -0.00000 -0.00000 0.00000 0.00000 0.00166 D123 -0.00727 0.00000 0.00000 0.00000 0.00000 -0.00727 D124 -3.14011 -0.00000 -0.00001 0.00001 -0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.615294D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003745 7.876324 6.631009 2 9 0 -2.037046 10.798962 2.859995 3 9 0 2.342073 9.517144 -0.057499 4 8 0 1.068438 8.394040 4.422437 5 7 0 1.132490 11.116147 5.112600 6 7 0 2.111622 10.809783 5.992513 7 7 0 2.806334 12.410046 4.556788 8 7 0 -0.505571 7.375453 6.475025 9 7 0 3.789961 4.382654 12.017798 10 6 0 3.088052 11.611735 5.619991 11 6 0 1.571642 12.064899 4.263032 12 6 0 -0.112550 10.386947 5.120481 13 6 0 -0.073894 9.166380 4.164605 14 6 0 -1.363297 8.304970 4.347107 15 6 0 -1.347187 7.085088 3.417925 16 6 0 -1.492522 7.846382 5.774452 17 6 0 -2.215684 7.206278 8.006544 18 6 0 -0.890185 7.013008 7.750616 19 6 0 3.003306 4.831846 11.298674 20 6 0 0.112420 6.461166 8.677371 21 6 0 -0.129341 6.399332 10.052978 22 6 0 0.812303 5.864590 10.914017 23 6 0 2.024291 5.386494 10.408574 24 6 0 2.280238 5.453587 9.037213 25 6 0 1.330394 5.986995 8.182885 26 6 0 0.038761 9.658139 2.727460 27 6 0 1.155002 9.346408 1.957305 28 6 0 1.257126 9.832197 0.665172 29 6 0 0.283170 10.631449 0.093091 30 6 0 -0.835669 10.950806 0.852043 31 6 0 -0.934599 10.461780 2.140557 32 1 0 4.037283 11.627622 6.135881 33 1 0 0.962313 12.462256 3.463943 34 1 0 0.964565 8.014204 5.312967 35 1 0 -2.224910 8.931419 4.106345 36 1 0 -2.763563 6.975163 8.907066 37 1 0 -1.054959 6.790192 10.460612 38 1 0 0.620349 5.822025 11.979902 39 1 0 3.222386 5.085702 8.647584 40 1 0 1.524232 6.036220 7.118580 41 1 0 1.941983 8.734707 2.376204 42 1 0 0.407203 10.991403 -0.920764 43 1 0 -1.632934 11.572197 0.462445 44 1 0 -0.928065 11.056582 4.845679 45 1 0 -0.261684 10.050303 6.145849 46 1 0 -0.449561 6.493843 3.603917 47 1 0 -2.225787 6.459115 3.588412 48 1 0 -1.344542 7.399027 2.372581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867943 0.000000 3 F 8.718154 5.415858 0.000000 4 O 4.661384 4.227164 4.790964 0.000000 5 N 5.469046 3.901384 5.545252 2.808966 0.000000 6 N 5.931259 5.198484 6.190854 3.064177 1.351593 7 N 7.655981 5.378943 5.465901 4.377971 2.187431 8 N 2.552661 5.209057 7.441088 2.779954 4.304908 9 N 9.347603 12.609060 13.201219 9.010406 10.004192 10 C 7.217025 5.877483 6.097352 3.983282 2.080211 11 C 6.639703 4.073541 5.074605 3.708616 1.347127 12 C 4.116301 2.997204 5.795965 2.419438 1.442886 13 C 4.041215 2.867281 4.877099 1.402822 2.481057 14 C 2.844471 2.980845 5.882151 2.434532 3.836359 15 C 3.700560 3.818383 5.621753 2.925345 5.026942 16 C 1.737349 4.184292 7.176853 2.947268 4.245009 17 C 1.721076 6.279033 9.546834 5.004204 5.905273 18 C 2.542827 6.290223 8.813901 4.101247 5.280728 19 C 8.193938 11.498823 12.302517 7.982204 9.014428 20 C 3.987575 7.568259 9.518840 4.770161 5.951216 21 C 4.706759 8.644946 10.865099 6.092333 6.946070 22 C 6.078935 9.865803 11.664283 6.971680 7.831845 23 C 6.763904 10.137569 11.256196 6.767039 7.853125 24 C 6.291260 9.239589 9.961431 5.604541 6.984590 25 C 4.976208 7.926401 9.021606 4.472522 5.981138 26 C 5.260172 2.372345 3.616784 2.351835 3.001820 27 C 6.426494 3.621316 2.344723 2.644121 3.617784 28 C 7.587600 4.074734 1.341128 4.027523 4.630732 29 C 7.819136 3.614861 2.345941 4.936181 5.113877 30 C 6.895610 2.344832 3.602874 4.786480 4.696097 31 C 5.579436 1.358924 4.057138 3.673512 3.678871 32 H 7.993339 6.950941 6.759128 4.712322 3.121944 33 H 6.840373 3.482450 4.793535 4.180952 2.135191 34 H 4.183747 4.773010 5.744412 0.973709 3.112940 35 H 2.844949 2.253087 6.207899 3.351841 4.130099 36 H 2.459719 7.191407 10.625094 6.067071 6.835565 37 H 4.432077 8.648936 11.384496 6.598538 7.218036 38 H 6.779739 10.724008 12.708944 7.995706 8.686187 39 H 7.114693 9.684996 9.807706 5.782426 7.295892 40 H 4.911851 7.314503 8.017593 3.610574 5.475680 41 H 6.580305 4.508645 2.587507 2.250823 3.716772 42 H 8.852545 4.506165 2.581160 5.977736 6.078082 43 H 7.320504 2.551361 4.504917 5.751490 5.429502 44 H 4.196414 2.288919 6.091373 3.354741 2.078625 45 H 3.532770 3.809099 6.748729 2.735431 2.036504 46 H 4.195044 4.648395 5.508133 2.566134 5.113188 47 H 3.445445 4.404598 6.596178 3.910429 5.940464 48 H 4.595103 3.503812 4.897228 3.318800 5.240264 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344783 6.324197 0.000000 9 N 8.968215 11.003328 7.624355 0.000000 10 C 1.317314 1.359068 5.620614 9.679062 0.000000 11 C 2.204087 1.315250 5.585574 11.138862 2.084753 12 C 2.426143 3.595909 3.325410 9.942542 3.463159 13 C 3.289148 4.355558 2.954963 9.974269 4.253917 14 C 4.588737 5.855035 2.475425 10.038931 5.689415 15 C 5.697825 6.848643 3.184099 10.375512 6.709021 16 C 4.671097 6.386696 1.298710 8.881521 5.931560 17 C 5.980563 8.012532 2.301881 7.754404 7.296115 18 C 5.149492 7.279615 1.380734 6.857943 6.443153 19 C 8.042772 10.144996 6.484578 1.156607 8.844294 20 C 5.487780 7.721757 2.463364 5.385441 6.688073 21 C 6.400106 8.657653 3.727748 4.825810 7.561226 22 C 7.096785 9.339888 4.870743 3.504414 8.138515 23 C 6.994375 9.175253 5.082221 2.591311 7.925639 24 C 6.163397 8.291158 4.244892 3.508568 7.088918 25 C 5.354187 7.522137 2.866246 4.830108 6.426156 26 C 4.035296 4.310324 4.421674 11.323102 4.634809 27 C 4.397669 4.343971 5.201150 11.523689 4.720557 28 C 5.483284 4.918336 6.549587 12.845035 5.573983 29 C 6.178852 5.427186 7.207822 13.911997 6.274946 30 C 5.927127 5.396174 6.671584 13.755405 6.210132 31 C 4.923224 4.860915 5.338267 12.523464 5.441561 32 H 2.097042 2.149641 6.231652 9.335293 1.080478 33 H 3.231910 2.144166 6.090719 12.101405 3.144947 34 H 3.097222 4.825696 1.979819 8.131776 4.188758 35 H 5.088358 6.133283 3.314785 10.929823 6.140259 36 H 6.853201 8.915527 3.342691 7.703664 8.157455 37 H 6.793250 9.019283 4.065619 5.629772 7.990208 38 H 7.934131 10.162832 5.829622 3.481331 8.947556 39 H 6.406895 8.399626 4.884735 3.489236 7.195379 40 H 4.939631 6.988005 2.515513 5.645366 5.981444 41 H 4.172818 4.360065 4.963711 10.738516 4.484743 42 H 7.122600 6.145889 8.282871 14.917272 7.096001 43 H 6.721951 6.096945 7.418539 14.650035 6.992107 44 H 3.258194 3.982594 4.047712 10.873839 4.127584 45 H 2.496578 4.184045 2.706041 9.111414 3.733005 46 H 5.558091 6.819843 3.003937 9.655261 6.540036 47 H 6.597054 7.853252 3.483009 10.561982 7.675526 48 H 6.056586 6.863733 4.187419 11.335424 6.923906 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334500 1.550799 0.000000 14 C 4.770535 2.548942 1.561376 0.000000 15 C 5.833719 3.914753 2.551584 1.533542 0.000000 16 C 5.428571 2.964198 2.519227 1.504764 2.480707 17 C 7.208600 4.782174 4.815574 3.914737 4.671659 18 C 6.614033 4.348079 4.261785 3.671086 4.357322 19 C 10.191516 8.873432 8.896757 8.913703 9.279552 20 C 7.281314 5.302248 5.264783 4.932396 5.493769 21 C 8.277407 6.342782 6.506348 6.140933 6.780659 22 C 9.124474 7.407572 7.565825 7.335733 7.895847 23 C 9.087006 7.585154 7.594541 7.532239 7.944888 24 C 8.185620 6.738270 6.562703 6.588082 6.884504 25 C 7.236323 5.551575 5.312916 5.228974 5.574952 26 C 3.240402 2.506114 1.523124 2.533790 3.003029 27 C 3.588893 3.563017 2.532739 3.624580 3.675313 28 C 4.245995 4.693990 3.802757 4.770293 4.680460 29 C 4.593837 5.048863 4.341791 5.120548 5.127305 30 C 4.321017 4.365821 3.838951 4.415237 4.667888 31 C 3.654605 3.092137 2.552577 3.115201 3.633724 32 H 3.127005 4.448756 5.181256 6.588323 7.550789 33 H 1.080609 2.864674 3.525259 4.844737 5.852336 34 H 4.228361 2.612880 1.929933 2.537001 3.130277 35 H 4.925145 2.758459 2.164595 1.092145 2.157141 36 H 8.140422 5.745117 5.875941 4.952005 5.669997 37 H 8.551700 6.507056 6.800622 6.305915 7.054913 38 H 9.971385 8.272080 8.529099 8.267975 8.875470 39 H 8.405858 7.187869 6.900325 7.063022 7.226885 40 H 6.670935 5.059672 4.591064 4.600664 4.800001 41 H 3.845446 3.805530 2.729190 3.872210 3.824272 42 H 5.420336 6.093615 5.424310 6.172687 6.096015 43 H 4.995650 5.041198 4.682367 5.083117 5.380582 44 H 2.757665 1.090408 2.183193 2.830083 4.241097 45 H 3.311296 1.089473 2.177594 2.737739 4.172815 46 H 5.962915 4.191635 2.756438 2.160423 1.090823 47 H 6.804439 4.716023 3.505984 2.174094 1.092175 48 H 5.817929 4.242219 2.819474 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734140 6.611649 5.701356 0.000000 20 C 3.594663 2.534811 1.472624 4.228846 0.000000 21 C 4.717838 3.031811 2.501270 3.717828 1.398058 22 C 5.971167 4.407065 3.771529 2.452553 2.418331 23 C 6.316178 5.201802 4.266669 1.434707 2.794143 24 C 5.532160 4.934320 3.760148 2.454301 2.417465 25 C 4.150509 3.753987 2.484056 3.720369 1.397432 26 C 3.861535 6.242025 5.752543 10.273624 6.754813 27 C 4.881605 7.248101 6.571910 10.538438 7.387211 28 C 6.132599 8.535315 7.922266 11.879564 8.767528 29 C 6.571723 8.977684 8.550296 12.907348 9.545170 30 C 5.856536 8.192241 7.943521 12.700846 9.071466 31 C 4.511849 6.830028 6.585497 11.448772 7.735057 32 H 6.708737 7.883353 6.941324 8.596867 6.968212 33 H 5.715852 7.639384 7.176463 11.125279 7.994700 34 H 2.505676 4.245243 3.222519 7.079022 3.802274 35 H 2.120443 4.264710 4.329261 9.791340 5.697327 36 H 3.491109 1.079132 2.201898 6.600786 2.930569 37 H 4.823597 2.746426 2.724128 4.583338 2.156613 38 H 6.860747 5.074131 4.646183 2.668896 3.401941 39 H 6.173054 5.872000 4.629504 2.672213 3.400688 40 H 3.766187 4.018020 2.680111 4.594711 2.145605 41 H 4.912538 7.164008 6.314248 9.796387 6.944133 42 H 7.637148 10.045075 9.628274 13.928193 10.617633 43 H 6.489902 8.735804 8.628749 13.577589 9.831272 44 H 3.389191 5.145276 4.979014 9.790003 6.073081 45 H 2.551503 3.920303 3.492198 8.027706 4.407999 46 H 2.761947 4.796862 4.202237 8.596151 5.104589 47 H 2.690903 4.480876 4.406197 9.457249 5.600421 48 H 3.434349 5.704172 5.410981 10.255210 6.538554 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396653 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019432 9.055887 9.010483 7.906672 6.701289 27 C 8.710609 9.615778 9.373395 8.157531 7.076317 28 C 10.091470 10.999027 10.737165 9.503161 8.444345 29 C 10.829604 11.836188 11.702574 10.525961 9.386820 30 C 10.289413 11.394240 11.422268 10.340469 9.114411 31 C 8.930752 10.057804 10.142666 9.109394 7.852619 32 H 7.748511 8.151296 7.826860 7.044406 6.582868 33 H 9.020318 9.952653 9.971063 9.050951 8.020779 34 H 5.125636 6.001315 5.830359 4.707203 3.532681 35 H 6.794506 8.060675 8.386912 7.530281 6.158571 36 H 2.929816 4.248299 5.263263 5.269920 4.273336 37 H 1.084300 2.132835 3.384503 3.864727 3.394566 38 H 2.146708 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398807 2.151045 1.083879 2.146604 40 H 3.387749 3.865442 3.390614 2.142933 1.082932 41 H 8.287171 9.077884 8.702659 7.432981 6.453022 42 H 11.907897 12.903889 12.742993 11.547163 10.429420 43 H 10.999893 12.156945 12.270440 11.237302 9.979027 44 H 7.031635 8.173761 8.474202 7.697773 6.475978 45 H 5.349089 6.434987 6.719198 5.995928 4.816088 46 H 6.457698 7.444852 7.324583 6.168845 4.938834 47 H 6.796269 7.952857 8.107298 7.141763 5.829108 48 H 7.839936 8.942181 8.942958 7.832055 6.550477 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383716 0.000000 30 C 2.439837 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611094 5.565247 6.393863 7.183386 7.219603 33 H 3.042767 3.466351 3.851914 3.895604 3.512725 34 H 3.200700 3.615453 4.999269 5.878892 5.635984 35 H 2.748391 4.026710 4.977715 5.028596 4.074113 36 H 7.296500 8.323288 9.605072 10.016844 9.187269 37 H 8.320035 9.150103 10.514285 11.136935 10.472983 38 H 10.033030 10.637649 12.021235 12.827334 12.339109 39 H 8.129607 8.196800 9.492648 10.610073 10.565875 40 H 5.882759 6.142673 7.491813 8.486098 8.306128 41 H 2.144379 1.081200 2.145029 3.400279 3.866460 42 H 3.901651 3.398307 2.140401 1.082983 2.165462 43 H 3.404185 3.867988 3.379518 2.166307 1.083304 44 H 2.716109 3.950514 4.873481 4.922897 3.996104 45 H 3.453904 4.477317 5.691413 6.104955 5.400439 46 H 3.319548 3.663752 4.763781 5.475634 5.252276 47 H 4.012875 4.735684 5.661599 5.993372 5.440169 48 H 2.672649 3.195695 3.950220 4.277157 3.896938 31 32 33 34 35 31 C 0.000000 32 H 6.483935 0.000000 33 H 3.058028 4.158281 0.000000 34 H 4.434145 4.814102 4.817060 0.000000 35 H 2.805572 7.113620 4.799780 3.531285 0.000000 36 H 7.828618 8.693466 8.580090 5.281676 5.211910 37 H 9.094964 8.248331 9.230118 5.663473 6.806639 38 H 10.988990 8.918126 10.804219 7.026532 8.930662 39 H 9.408727 7.054745 9.294709 4.979312 8.067554 40 H 7.100151 6.208454 7.413910 2.736034 5.613537 41 H 3.363486 5.185982 4.004691 3.177899 4.516091 42 H 3.384171 7.961061 4.658026 6.930640 6.036835 43 H 2.129966 8.021366 4.066510 6.552395 4.538960 44 H 2.769751 5.161917 2.731052 3.613374 2.597064 45 H 4.082217 4.579209 3.808977 2.518548 3.043967 46 H 4.256901 7.273121 6.134731 2.689256 3.057135 47 H 4.448009 8.510529 6.798322 3.945977 2.525973 48 H 3.098765 7.810729 5.670004 3.788969 2.475724 36 37 38 39 40 36 H 0.000000 37 H 2.316689 0.000000 38 H 4.714118 2.460132 0.000000 39 H 6.282435 4.948540 4.291516 0.000000 40 H 4.739777 4.288342 4.949276 2.474887 0.000000 41 H 8.239558 8.838577 10.122323 7.367827 5.472337 42 H 11.080171 12.219812 13.899463 11.591196 9.509608 43 H 9.681047 11.097971 13.068801 11.517172 9.215143 44 H 6.043335 7.053060 8.983056 8.205616 6.031904 45 H 4.831170 5.465783 7.258959 6.560845 4.499840 46 H 5.806003 6.889746 8.470724 6.395673 4.056862 47 H 5.370622 6.979081 8.883888 7.560693 5.167549 48 H 6.700207 8.116081 9.932187 8.098393 5.710657 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441462 5.919379 4.469389 0.000000 45 H 4.560391 7.160314 6.041322 1.774007 0.000000 46 H 3.499746 6.436988 6.087602 4.752843 4.375514 47 H 4.900824 6.914256 6.022189 4.939788 4.826471 48 H 3.547576 5.178793 4.598602 4.434791 4.737025 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338051 0.0735404 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1361448081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0950382183 Hartrees. 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-44707.chk" B after Tr= -0.000016 0.000015 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000340 -0.000000178 2 9 0.000000214 -0.000000206 -0.000000034 3 9 0.000000351 0.000000366 0.000000258 4 8 0.000000273 0.000000168 -0.000000054 5 7 -0.000000443 0.000000132 -0.000000001 6 7 -0.000000131 0.000000028 0.000000579 7 7 -0.000000519 0.000000417 0.000000449 8 7 -0.000000050 0.000000146 -0.000000190 9 7 -0.000000072 0.000000230 0.000000105 10 6 -0.000000109 0.000000179 0.000000021 11 6 0.000000053 0.000000138 0.000000206 12 6 -0.000000053 0.000000251 -0.000000166 13 6 -0.000000218 -0.000000109 -0.000000124 14 6 0.000000464 -0.000000258 0.000000001 15 6 0.000000162 0.000000064 -0.000000187 16 6 -0.000000104 -0.000000035 -0.000000362 17 6 0.000000161 -0.000000416 -0.000000379 18 6 -0.000000327 -0.000000297 0.000000043 19 6 -0.000000443 -0.000000118 0.000000102 20 6 -0.000000093 -0.000000016 -0.000000009 21 6 0.000000010 0.000000145 -0.000000066 22 6 -0.000000390 -0.000000035 -0.000000024 23 6 0.000000212 -0.000000031 0.000000117 24 6 0.000000030 0.000000124 0.000000119 25 6 -0.000000146 -0.000000346 0.000000049 26 6 -0.000000237 0.000000128 0.000000159 27 6 0.000000367 0.000000132 -0.000000058 28 6 0.000000237 0.000000310 -0.000000048 29 6 0.000000088 0.000000164 0.000000188 30 6 0.000000303 -0.000000094 -0.000000034 31 6 -0.000000086 0.000000025 -0.000000266 32 1 -0.000000356 0.000000286 0.000000330 33 1 -0.000000112 0.000000019 0.000000208 34 1 -0.000000016 -0.000000026 0.000000373 35 1 0.000000160 -0.000000298 -0.000000137 36 1 -0.000000118 -0.000000311 -0.000000350 37 1 -0.000000297 -0.000000403 -0.000000167 38 1 -0.000000352 -0.000000227 -0.000000092 39 1 0.000000115 0.000000193 0.000000101 40 1 0.000000152 0.000000141 -0.000000082 41 1 0.000000270 0.000000217 0.000000117 42 1 0.000000324 0.000000170 0.000000147 43 1 0.000000211 -0.000000071 -0.000000018 44 1 -0.000000276 -0.000000131 0.000000067 45 1 -0.000000152 -0.000000093 -0.000000055 46 1 0.000000342 -0.000000064 -0.000000149 47 1 0.000000274 -0.000000215 -0.000000298 48 1 0.000000339 -0.000000031 -0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000579 RMS 0.000000221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000092 Search for a local minimum. Step number 69 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 DE= -1.27D-11 DEPred=-3.62D-11 R= 3.52D-01 Trust test= 3.52D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 ITU= 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00005 0.00181 0.00269 0.00363 0.00492 Eigenvalues --- 0.00534 0.00831 0.00979 0.01238 0.01592 Eigenvalues --- 0.01689 0.01865 0.01965 0.02059 0.02065 Eigenvalues --- 0.02130 0.02160 0.02179 0.02187 0.02224 Eigenvalues --- 0.02233 0.02250 0.02256 0.02263 0.02268 Eigenvalues --- 0.02301 0.02350 0.02389 0.02444 0.02555 Eigenvalues --- 0.02602 0.03266 0.03398 0.03773 0.04472 Eigenvalues --- 0.04725 0.05059 0.05344 0.05459 0.05541 Eigenvalues --- 0.05636 0.05799 0.06295 0.07044 0.07354 Eigenvalues --- 0.07977 0.08115 0.08500 0.09887 0.11712 Eigenvalues --- 0.13779 0.14897 0.15211 0.15424 0.15520 Eigenvalues --- 0.15801 0.15895 0.15922 0.15977 0.16005 Eigenvalues --- 0.16017 0.16029 0.16063 0.16800 0.17679 Eigenvalues --- 0.18850 0.19364 0.20325 0.20776 0.21150 Eigenvalues --- 0.22046 0.22491 0.22647 0.22747 0.22996 Eigenvalues --- 0.23413 0.23742 0.24346 0.24386 0.24505 Eigenvalues --- 0.24967 0.25092 0.25548 0.25821 0.26201 Eigenvalues --- 0.27447 0.28200 0.29572 0.30654 0.30867 Eigenvalues --- 0.32366 0.32490 0.33683 0.34487 0.34589 Eigenvalues --- 0.34681 0.34875 0.35065 0.35152 0.35459 Eigenvalues --- 0.35524 0.35614 0.35639 0.35762 0.35881 Eigenvalues --- 0.35970 0.36016 0.36196 0.37066 0.37524 Eigenvalues --- 0.37902 0.39757 0.40598 0.42061 0.42456 Eigenvalues --- 0.43459 0.43724 0.44690 0.45428 0.45911 Eigenvalues --- 0.46267 0.46780 0.47412 0.47654 0.47986 Eigenvalues --- 0.48371 0.49198 0.49397 0.51563 0.52050 Eigenvalues --- 0.52911 0.53503 0.53801 0.56380 0.57341 Eigenvalues --- 0.63643 0.66918 1.31048 Eigenvalue 1 is 5.38D-05 Eigenvector: D19 D18 D17 D68 D64 1 -0.25133 -0.23987 -0.21336 0.20878 0.20303 D67 D63 D7 D59 D56 1 0.19840 0.19265 -0.18997 0.18735 0.18318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-9.34218112D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.38301. Iteration 1 RMS(Cart)= 0.00009039 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 3.28311 -0.00000 0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 -0.00000 -0.00000 -0.00001 -0.00001 3.25235 R3 2.56799 -0.00000 -0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 -0.00000 -0.00000 0.00000 0.00000 2.53436 R5 2.65095 0.00000 0.00000 -0.00001 -0.00001 2.65094 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84005 R7 2.55414 0.00000 0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 -0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 0.00000 -0.00000 -0.00001 -0.00001 2.72665 R10 2.48936 0.00000 0.00000 -0.00000 -0.00000 2.48936 R11 2.56827 -0.00000 -0.00000 -0.00000 -0.00000 2.56826 R12 2.48546 -0.00000 -0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 -0.00000 -0.00000 0.00000 0.00000 2.45421 R14 2.60921 0.00000 0.00000 0.00000 0.00001 2.60921 R15 2.18567 -0.00000 -0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.93059 0.00000 0.00000 -0.00000 -0.00000 2.93058 R19 2.06057 0.00000 0.00000 0.00000 0.00000 2.06057 R20 2.05881 -0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95057 -0.00000 -0.00000 0.00000 0.00000 2.95057 R22 2.87829 -0.00000 -0.00000 0.00000 0.00000 2.87829 R23 2.89797 0.00000 -0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 -0.00000 -0.00000 -0.00001 -0.00001 2.84358 R25 2.06386 -0.00000 -0.00000 -0.00000 -0.00000 2.06385 R26 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06392 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 -0.00000 -0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 -0.00000 -0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 0.00000 0.00000 0.00001 0.00001 2.78286 R32 2.71120 -0.00000 -0.00000 -0.00001 -0.00001 2.71119 R33 2.64195 -0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 0.00000 0.00000 0.00000 0.00000 2.64077 R35 2.61441 -0.00000 -0.00000 -0.00000 -0.00000 2.61440 R36 2.04903 -0.00000 -0.00000 0.00000 0.00000 2.04903 R37 2.64086 0.00000 0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 0.00000 -0.00000 -0.00000 -0.00000 2.63929 R40 2.61616 0.00000 0.00000 -0.00000 0.00000 2.61616 R41 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 0.00000 0.00000 0.00000 0.00000 2.04645 R43 2.62958 0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63054 -0.00000 -0.00000 0.00000 0.00000 2.63054 R45 2.61577 0.00000 0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 -0.00000 -0.00000 0.00000 0.00000 2.61484 R48 2.62515 -0.00000 -0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 -0.00000 -0.00000 2.61110 R51 2.04715 -0.00000 -0.00000 0.00000 -0.00000 2.04715 A1 1.55983 0.00000 -0.00000 0.00000 0.00000 1.55984 A2 1.87129 -0.00000 -0.00000 0.00002 0.00002 1.87132 A3 1.91139 -0.00000 -0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 0.00000 0.00000 0.00001 0.00001 2.10249 A5 2.26616 0.00000 -0.00000 0.00000 -0.00000 2.26616 A6 1.78736 -0.00000 -0.00000 0.00000 0.00000 1.78736 A7 1.78766 0.00000 0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 -0.00000 0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 0.00000 0.00000 0.00000 0.00000 2.00995 A10 2.12365 -0.00000 -0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 -0.00000 -0.00000 -0.00000 -0.00000 2.14956 A12 1.92835 0.00000 0.00000 0.00000 0.00000 1.92836 A13 2.14303 -0.00000 -0.00000 0.00000 0.00000 2.14303 A14 2.21180 -0.00000 0.00000 -0.00001 -0.00001 2.21179 A15 1.95291 -0.00000 -0.00000 0.00001 0.00001 1.95292 A16 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A17 1.85398 0.00000 0.00000 0.00000 0.00000 1.85398 A18 1.92479 0.00000 0.00000 -0.00002 -0.00001 1.92478 A19 1.91806 -0.00000 -0.00000 0.00001 0.00001 1.91807 A20 1.90135 -0.00000 -0.00000 -0.00001 -0.00001 1.90135 A21 1.91807 -0.00000 -0.00000 -0.00000 -0.00000 1.91807 A22 1.92542 0.00000 -0.00000 -0.00001 -0.00001 1.92541 A23 1.86601 0.00000 0.00000 0.00000 0.00000 1.86602 A24 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A25 1.90637 -0.00000 -0.00000 0.00001 0.00001 1.90638 A26 1.92782 -0.00000 0.00000 0.00000 0.00000 1.92782 A27 1.93838 -0.00000 -0.00000 0.00002 0.00002 1.93840 A28 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92828 A29 1.88523 -0.00000 0.00000 0.00001 0.00001 1.88524 A30 1.91050 0.00000 0.00000 -0.00001 -0.00000 1.91050 A31 1.90815 -0.00000 -0.00000 -0.00001 -0.00001 1.90814 A32 1.89248 -0.00000 -0.00000 -0.00001 -0.00001 1.89247 A33 1.91398 0.00000 0.00000 0.00001 0.00001 1.91399 A34 1.93145 0.00000 0.00000 0.00001 0.00001 1.93146 A35 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.92999 A36 1.90149 -0.00000 0.00000 -0.00001 -0.00001 1.90149 A37 1.89358 -0.00000 -0.00000 0.00000 0.00000 1.89358 A38 1.89263 -0.00000 -0.00000 -0.00001 -0.00001 1.89262 A39 1.98376 -0.00000 -0.00000 -0.00000 -0.00000 1.98376 A40 2.13780 -0.00000 -0.00000 -0.00001 -0.00001 2.13779 A41 2.16148 0.00000 0.00000 0.00001 0.00001 2.16149 A42 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A43 2.11514 -0.00000 -0.00000 -0.00000 -0.00001 2.11513 A44 2.23918 -0.00000 0.00000 0.00000 0.00000 2.23918 A45 1.98987 -0.00000 -0.00000 -0.00000 -0.00000 1.98987 A46 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A47 2.21023 -0.00000 -0.00000 -0.00000 -0.00000 2.21023 A48 2.11537 -0.00000 -0.00000 0.00000 0.00000 2.11538 A49 2.09193 0.00000 0.00000 -0.00000 -0.00000 2.09193 A50 2.07588 -0.00000 -0.00000 0.00000 0.00000 2.07588 A51 2.10804 0.00000 0.00000 -0.00000 -0.00000 2.10804 A52 2.09622 -0.00000 0.00000 0.00000 0.00000 2.09622 A53 2.07874 -0.00000 -0.00000 0.00000 0.00000 2.07874 A54 2.09142 0.00000 0.00000 0.00000 0.00000 2.09142 A55 2.10213 -0.00000 -0.00000 -0.00000 -0.00000 2.10212 A56 2.08959 0.00000 0.00000 0.00000 0.00000 2.08960 A57 2.09402 0.00000 0.00000 -0.00000 -0.00000 2.09402 A58 2.09750 0.00000 0.00000 -0.00000 -0.00000 2.09750 A59 2.09166 -0.00000 -0.00000 0.00000 0.00000 2.09166 A60 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A61 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A62 2.10055 -0.00000 -0.00000 -0.00000 -0.00000 2.10055 A63 2.10640 -0.00000 0.00000 -0.00000 -0.00000 2.10640 A64 2.08099 0.00000 0.00000 -0.00000 -0.00000 2.08099 A65 2.09578 -0.00000 -0.00000 0.00000 0.00000 2.09578 A66 2.10508 0.00000 0.00000 -0.00000 -0.00000 2.10508 A67 2.13234 -0.00000 -0.00000 0.00001 0.00001 2.13235 A68 2.04530 -0.00000 -0.00000 -0.00000 -0.00000 2.04530 A69 2.09118 -0.00000 -0.00000 0.00000 0.00000 2.09118 A70 2.09001 0.00000 0.00000 -0.00000 -0.00000 2.09001 A71 2.10194 0.00000 -0.00000 0.00000 0.00000 2.10194 A72 2.07174 -0.00000 -0.00000 -0.00000 -0.00000 2.07174 A73 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A74 2.13734 -0.00000 0.00000 -0.00000 -0.00000 2.13734 A75 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 A76 2.09257 -0.00000 -0.00000 0.00000 0.00000 2.09257 A77 2.12621 0.00000 0.00000 -0.00001 -0.00001 2.12620 A78 2.07805 0.00000 0.00000 -0.00000 -0.00000 2.07805 A79 2.12719 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A80 2.07795 -0.00000 -0.00000 0.00000 0.00000 2.07796 A81 2.07980 -0.00000 -0.00000 -0.00000 -0.00000 2.07980 A82 2.05327 0.00000 0.00000 -0.00000 -0.00000 2.05326 A83 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A84 3.13950 0.00000 -0.00000 0.00005 0.00005 3.13955 A85 3.14454 -0.00000 -0.00000 -0.00003 -0.00003 3.14450 D1 -0.00088 -0.00000 -0.00000 -0.00001 -0.00001 -0.00089 D2 3.12333 -0.00000 -0.00000 -0.00002 -0.00002 3.12331 D3 0.00786 0.00000 0.00000 0.00001 0.00001 0.00786 D4 -3.11158 -0.00000 -0.00000 -0.00001 -0.00001 -3.11159 D5 1.15828 0.00000 -0.00000 0.00008 0.00008 1.15835 D6 -0.96101 -0.00000 -0.00001 0.00009 0.00008 -0.96093 D7 -3.05787 0.00000 -0.00001 0.00009 0.00009 -3.05778 D8 0.00897 -0.00000 0.00000 0.00001 0.00001 0.00898 D9 3.07335 -0.00000 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0.00000 -0.00000 0.00000 -0.00055 D118 3.14123 -0.00000 -0.00000 -0.00002 -0.00002 3.14120 D119 -3.14016 0.00000 0.00000 0.00002 0.00002 -3.14014 D120 0.00162 -0.00000 -0.00000 -0.00001 -0.00001 0.00161 D121 3.13450 -0.00000 -0.00000 -0.00004 -0.00004 3.13446 D122 0.00166 -0.00000 -0.00000 -0.00002 -0.00003 0.00163 D123 -0.00727 -0.00000 -0.00000 -0.00001 -0.00002 -0.00728 D124 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000369 0.000006 NO RMS Displacement 0.000090 0.000004 NO Predicted change in Energy=-3.181084D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003676 7.876470 6.631049 2 9 0 -2.037069 10.798915 2.859935 3 9 0 2.342117 9.517195 -0.057499 4 8 0 1.068467 8.394091 4.422435 5 7 0 1.132483 11.116195 5.112582 6 7 0 2.111637 10.809810 5.992463 7 7 0 2.806258 12.410232 4.556870 8 7 0 -0.505535 7.375451 6.475036 9 7 0 3.789915 4.382459 12.017754 10 6 0 3.088024 11.611841 5.619999 11 6 0 1.571589 12.065032 4.263084 12 6 0 -0.112548 10.386987 5.120450 13 6 0 -0.073873 9.166410 4.164590 14 6 0 -1.363256 8.304972 4.347115 15 6 0 -1.347139 7.085063 3.417974 16 6 0 -1.492468 7.846425 5.774469 17 6 0 -2.215640 7.206386 8.006576 18 6 0 -0.890157 7.013037 7.750636 19 6 0 3.003236 4.831680 11.298675 20 6 0 0.112429 6.461152 8.677392 21 6 0 -0.129317 6.399358 10.053004 22 6 0 0.812301 5.864561 10.914033 23 6 0 2.024253 5.386385 10.408583 24 6 0 2.280192 5.453450 9.037221 25 6 0 1.330369 5.986899 8.182896 26 6 0 0.038766 9.658139 2.727432 27 6 0 1.155029 9.346441 1.957292 28 6 0 1.257140 9.832203 0.665149 29 6 0 0.283140 10.631376 0.093033 30 6 0 -0.835716 10.950702 0.851967 31 6 0 -0.934623 10.461726 2.140500 32 1 0 4.037257 11.627735 6.135885 33 1 0 0.962250 12.462408 3.464011 34 1 0 0.964583 8.014198 5.312942 35 1 0 -2.224887 8.931388 4.106342 36 1 0 -2.763524 6.975327 8.907108 37 1 0 -1.054908 6.790275 10.460645 38 1 0 0.620350 5.822012 11.979918 39 1 0 3.222316 5.085509 8.647585 40 1 0 1.524202 6.036113 7.118587 41 1 0 1.942035 8.734791 2.376216 42 1 0 0.407159 10.991310 -0.920831 43 1 0 -1.633004 11.572051 0.462345 44 1 0 -0.928065 11.056605 4.845617 45 1 0 -0.261705 10.050366 6.145823 46 1 0 -0.449462 6.493877 3.603910 47 1 0 -2.225685 6.459032 3.588546 48 1 0 -1.344601 7.398969 2.372620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867886 0.000000 3 F 8.718151 5.415856 0.000000 4 O 4.661357 4.227167 4.790966 0.000000 5 N 5.468946 3.901429 5.545246 2.808959 0.000000 6 N 5.931164 5.198519 6.190800 3.064129 1.351593 7 N 7.655883 5.379010 5.466031 4.378056 2.187434 8 N 2.552659 5.209094 7.441116 2.779978 4.304945 9 N 9.347598 12.609136 13.201264 9.010458 10.004327 10 C 7.216927 5.877532 6.097368 3.983301 2.080211 11 C 6.639606 4.073609 5.074704 3.708683 1.347128 12 C 4.116215 2.997231 5.795953 2.419432 1.442882 13 C 4.041176 2.867287 4.877099 1.402819 2.481058 14 C 2.844459 2.980852 5.882167 2.434520 3.836356 15 C 3.700580 3.818391 5.621814 2.925346 5.026953 16 C 1.737349 4.184292 7.176863 2.947257 4.244981 17 C 1.721071 6.279018 9.546847 5.004204 5.905229 18 C 2.542824 6.290250 8.813931 4.101273 5.280749 19 C 8.193929 11.498909 12.302594 7.982279 9.014577 20 C 3.987575 7.568311 9.518888 4.770211 5.951286 21 C 4.706758 8.644990 10.865135 6.092368 6.946111 22 C 6.078932 9.865863 11.664330 6.971728 7.831923 23 C 6.763901 10.137648 11.256265 6.767111 7.853254 24 C 6.291260 9.239676 9.961516 5.604632 6.984749 25 C 4.976208 7.926478 9.021681 4.472609 5.981276 26 C 5.260135 2.372345 3.616785 2.351837 3.001847 27 C 6.426480 3.621317 2.344721 2.644125 3.617789 28 C 7.587583 4.074731 1.341128 4.027526 4.630750 29 C 7.819100 3.614857 2.345942 4.936183 5.113933 30 C 6.895560 2.344829 3.602873 4.786483 4.696173 31 C 5.579387 1.358923 4.057136 3.673514 3.678931 32 H 7.993241 6.950987 6.759133 4.712332 3.121943 33 H 6.840287 3.482532 4.793677 4.181036 2.135195 34 H 4.183713 4.773029 5.744409 0.973711 3.112992 35 H 2.844910 2.253101 6.207920 3.351833 4.130114 36 H 2.459711 7.191374 10.625104 6.067070 6.835502 37 H 4.432078 8.648966 11.384516 6.598554 7.218035 38 H 6.779732 10.724064 12.708984 7.995746 8.686252 39 H 7.114693 9.685094 9.807807 5.782532 7.296083 40 H 4.911851 7.314578 8.017676 3.610677 5.475832 41 H 6.580302 4.508643 2.587506 2.250825 3.716741 42 H 8.852509 4.506158 2.581166 5.977739 6.078139 43 H 7.320449 2.551362 4.504914 5.751494 5.429589 44 H 4.196331 2.288936 6.091340 3.354728 2.078624 45 H 3.532658 3.809108 6.748730 2.735447 2.036502 46 H 4.195133 4.648370 5.508110 2.566107 5.113166 47 H 3.445464 4.404661 6.596273 3.910404 5.940467 48 H 4.595080 3.503801 4.897371 3.318871 5.240335 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344800 6.324267 0.000000 9 N 8.968367 11.003523 7.624344 0.000000 10 C 1.317314 1.359067 5.620654 9.679251 0.000000 11 C 2.204084 1.315250 5.585637 11.139023 2.084749 12 C 2.426146 3.595910 3.325461 9.942655 3.463160 13 C 3.289124 4.355620 2.955000 9.974329 4.253933 14 C 4.588710 5.855083 2.475428 10.038924 5.689421 15 C 5.697795 6.848738 3.184062 10.375434 6.709047 16 C 4.671054 6.386699 1.298710 8.881512 5.931537 17 C 5.980522 8.012487 2.301881 7.754406 7.296070 18 C 5.149507 7.279652 1.380737 6.857938 6.443178 19 C 8.042940 10.145205 6.484577 1.156607 8.844497 20 C 5.487851 7.721850 2.463370 5.385433 6.688155 21 C 6.400152 8.657695 3.727754 4.825817 7.561269 22 C 7.096874 9.339978 4.870747 3.504428 8.138608 23 C 6.994519 9.175429 5.082224 2.591305 7.925809 24 C 6.163567 8.291387 4.244898 3.508541 7.089131 25 C 5.354330 7.522335 2.866253 4.830087 6.426334 26 C 4.035289 4.310437 4.421704 11.323162 4.634854 27 C 4.397630 4.344097 5.201181 11.523743 4.720586 28 C 5.483261 4.918485 6.549614 12.845089 5.574028 29 C 6.178876 5.427366 7.207844 13.912060 6.275033 30 C 5.927178 5.396343 6.671608 13.755475 6.210232 31 C 4.923259 4.861040 5.338297 12.523534 5.441633 32 H 2.097041 2.149639 6.231685 9.335502 1.080478 33 H 3.231909 2.144162 6.090796 12.101562 3.144943 34 H 3.097245 4.825818 1.979826 8.131823 4.188833 35 H 5.088356 6.133332 3.314789 10.929824 6.140278 36 H 6.853147 8.915450 3.342692 7.703678 8.157388 37 H 6.793255 9.019261 4.065626 5.629785 7.990196 38 H 7.934211 10.162897 5.829624 3.481362 8.947632 39 H 6.407099 8.399918 4.884739 3.489196 7.195646 40 H 4.939780 6.988237 2.515515 5.645341 5.981643 41 H 4.172734 4.360161 4.963742 10.738563 4.484734 42 H 7.122627 6.146074 8.282892 14.917337 7.096094 43 H 6.722020 6.097109 7.418564 14.650112 6.992216 44 H 3.258212 3.982568 4.047769 10.873965 4.127581 45 H 2.496603 4.184033 2.706105 9.111552 3.733012 46 H 5.558029 6.819904 3.003945 9.655216 6.540029 47 H 6.597003 7.853336 3.482896 10.561778 7.675529 48 H 6.056623 6.863915 4.187410 11.335396 6.924011 11 12 13 14 15 11 C 0.000000 12 C 2.527297 0.000000 13 C 3.334555 1.550797 0.000000 14 C 4.770579 2.548941 1.561376 0.000000 15 C 5.833805 3.914759 2.551597 1.533539 0.000000 16 C 5.428571 2.964182 2.519222 1.504759 2.480698 17 C 7.208556 4.782148 4.815569 3.914729 4.671646 18 C 6.614066 4.348114 4.261814 3.671087 4.357291 19 C 10.191690 8.873557 8.896834 8.913708 9.279491 20 C 7.281396 5.302323 5.264837 4.932405 5.493731 21 C 8.277446 6.342834 6.506386 6.140939 6.780627 22 C 9.124554 7.407651 7.565877 7.335739 7.895804 23 C 9.087155 7.585268 7.594614 7.532248 7.944836 24 C 8.185813 6.738404 6.562791 6.588095 6.884449 25 C 7.236492 5.551699 5.313000 5.228986 5.574899 26 C 3.240510 2.506122 1.523125 2.533791 3.003049 27 C 3.589002 3.563012 2.532741 3.624592 3.675359 28 C 4.246121 4.693990 3.802758 4.770302 4.680502 29 C 4.593995 5.048883 4.341793 5.120546 5.127317 30 C 4.321177 4.365856 3.838955 4.415229 4.667881 31 C 3.654730 3.092167 2.552582 3.115199 3.633725 32 H 3.127000 4.448757 5.181266 6.588322 7.550803 33 H 1.080611 2.864673 3.525332 4.844803 5.852456 34 H 4.228465 2.612927 1.929947 2.536968 3.130217 35 H 4.925193 2.758471 2.164599 1.092144 2.157130 36 H 8.140348 5.745075 5.875929 4.951994 5.669990 37 H 8.551684 6.507077 6.800643 6.305920 7.054893 38 H 9.971444 8.272149 8.529144 8.267979 8.875427 39 H 8.406099 7.188023 6.900425 7.063035 7.226823 40 H 6.671133 5.059803 4.591154 4.600673 4.799941 41 H 3.845518 3.805506 2.729187 3.872226 3.824333 42 H 5.420494 6.093634 5.424312 6.172684 6.096028 43 H 4.995805 5.041241 4.682373 5.083110 5.380569 44 H 2.757633 1.090408 2.183181 2.830085 4.241101 45 H 3.311277 1.089473 2.177600 2.737730 4.172811 46 H 5.962962 4.191623 2.756421 2.160425 1.090824 47 H 6.804522 4.716027 3.505997 2.174099 1.092178 48 H 5.818089 4.242261 2.819531 2.172515 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432062 0.000000 18 C 2.227679 1.363743 0.000000 19 C 7.734138 6.611642 5.701351 0.000000 20 C 3.594668 2.534812 1.472627 4.228838 0.000000 21 C 4.717843 3.031816 2.501275 3.717821 1.398058 22 C 5.971170 4.407066 3.771530 2.452547 2.418327 23 C 6.316181 5.201802 4.266669 1.434702 2.794140 24 C 5.532165 4.934321 3.760150 2.454295 2.417465 25 C 4.150514 3.753987 2.484057 3.720362 1.397433 26 C 3.861531 6.242018 5.752568 10.273704 6.754863 27 C 4.881611 7.248108 6.571940 10.538519 7.387263 28 C 6.132603 8.535319 7.922292 11.879645 8.767576 29 C 6.571716 8.977673 8.550315 12.907433 9.545215 30 C 5.856525 8.192223 7.943539 12.700933 9.071511 31 C 4.511842 6.830014 6.585519 11.448857 7.735106 32 H 6.708710 7.883307 6.941344 8.597090 6.968293 33 H 5.715869 7.639349 7.176504 11.125448 7.994786 34 H 2.505645 4.245238 3.222536 7.079091 3.802321 35 H 2.120432 4.264686 4.329256 9.791350 5.697334 36 H 3.491106 1.079131 2.201898 6.600783 2.930572 37 H 4.823604 2.746434 2.724135 4.583331 2.156615 38 H 6.860748 5.074129 4.646181 2.668893 3.401936 39 H 6.173058 5.872000 4.629505 2.672210 3.400688 40 H 3.766189 4.018019 2.680111 4.594708 2.145608 41 H 4.912548 7.164024 6.314281 9.796464 6.944185 42 H 7.637141 10.045064 9.628293 13.928280 10.617678 43 H 6.489892 8.735784 8.628767 13.577679 9.831318 44 H 3.389185 5.145260 4.979058 9.790137 6.073163 45 H 2.551478 3.920266 3.492241 8.027852 4.408092 46 H 2.761987 4.796928 4.202271 8.596129 5.104607 47 H 2.690859 4.480806 4.406082 9.457060 5.600280 48 H 3.434335 5.704144 5.410964 10.255200 6.538546 21 22 23 24 25 21 C 0.000000 22 C 1.383483 0.000000 23 C 2.406328 1.397483 0.000000 24 C 2.780699 2.417879 1.396651 0.000000 25 C 2.407926 2.782530 2.407442 1.384415 0.000000 26 C 8.019470 9.055939 9.010556 7.906759 6.701367 27 C 8.710648 9.615829 9.373469 8.157621 7.076398 28 C 10.091507 10.999077 10.737238 9.503248 8.444421 29 C 10.829640 11.836240 11.702648 10.526046 9.386892 30 C 10.289451 11.394296 11.422345 10.340554 9.114482 31 C 8.930793 10.057860 10.142743 9.109480 7.852695 32 H 7.748553 8.151393 7.827041 7.044631 6.583048 33 H 9.020361 9.952734 9.971210 9.051140 8.020948 34 H 5.125672 6.001363 5.830426 4.707284 3.532758 35 H 6.794511 8.060683 8.386924 7.530297 6.158584 36 H 2.929824 4.248303 5.263267 5.269926 4.273340 37 H 1.084300 2.132833 3.384502 3.864729 3.394569 38 H 2.146702 1.083866 2.151699 3.398585 3.866354 39 H 3.864563 3.398806 2.151045 1.083880 2.146603 40 H 3.387753 3.865442 3.390615 2.142936 1.082934 41 H 8.287208 9.077932 8.702730 7.433071 6.453106 42 H 11.907933 12.903942 12.743069 11.547249 10.429491 43 H 10.999935 12.157004 12.270519 11.237388 9.979099 44 H 7.031701 8.173853 8.474324 7.697909 6.476100 45 H 5.349153 6.435082 6.719333 5.996087 4.816236 46 H 6.457727 7.444863 7.324574 6.168823 4.938820 47 H 6.796141 7.952705 8.107124 7.141582 5.828935 48 H 7.839926 8.942169 8.942951 7.832055 6.550474 26 27 28 29 30 26 C 0.000000 27 C 1.391515 0.000000 28 C 2.401614 1.384206 0.000000 29 C 2.819037 2.426254 1.383716 0.000000 30 C 2.439838 2.785402 2.380334 1.389169 0.000000 31 C 1.392022 2.375724 2.716024 2.388273 1.381737 32 H 5.611130 5.565266 6.393899 7.183466 7.219698 33 H 3.042909 3.466499 3.852086 3.895813 3.512935 34 H 3.200709 3.615457 4.999271 5.878897 5.635994 35 H 2.748397 4.026725 4.977730 5.028599 4.074111 36 H 7.296486 8.323292 9.605071 10.016825 9.187239 37 H 8.320056 9.150126 10.514306 11.136957 10.473007 38 H 10.033076 10.637694 12.021279 12.827383 12.339161 39 H 8.129708 8.196905 9.492751 10.610173 10.565973 40 H 5.882842 6.142762 7.491895 8.486170 8.306198 41 H 2.144378 1.081199 2.145028 3.400278 3.866458 42 H 3.901651 3.398307 2.140403 1.082983 2.165457 43 H 3.404188 3.867988 3.379516 2.166303 1.083303 44 H 2.716096 3.950489 4.873459 4.922895 3.996122 45 H 3.453914 4.477325 5.691422 6.104973 5.400464 46 H 3.319508 3.663722 4.763741 5.475569 5.252206 47 H 4.012922 4.735752 5.661679 5.993435 5.440218 48 H 2.672723 3.195824 3.950334 4.277208 3.896942 31 32 33 34 35 31 C 0.000000 32 H 6.484001 0.000000 33 H 3.058192 4.158276 0.000000 34 H 4.434159 4.814167 4.817170 0.000000 35 H 2.805575 7.113633 4.799847 3.531267 0.000000 36 H 7.828592 8.693400 8.580021 5.281673 5.211877 37 H 9.094989 8.248315 9.230108 5.663495 6.806643 38 H 10.989042 8.918206 10.804279 7.026575 8.930667 39 H 9.408826 7.055033 9.294944 4.979400 8.067571 40 H 7.100227 6.208654 7.414107 2.736119 5.613547 41 H 3.363483 5.185961 4.004798 3.177896 4.516107 42 H 3.384167 7.961149 4.658229 6.930645 6.036838 43 H 2.129968 8.021472 4.066704 6.552409 4.538958 44 H 2.769763 5.161918 2.731008 3.613413 2.597080 45 H 4.082236 4.579220 3.808954 2.518621 3.043958 46 H 4.256850 7.273104 6.134807 2.689180 3.057128 47 H 4.448060 8.510515 6.798453 3.945870 2.525996 48 H 3.098780 7.810827 5.670195 3.788975 2.475683 36 37 38 39 40 36 H 0.000000 37 H 2.316698 0.000000 38 H 4.714118 2.460126 0.000000 39 H 6.282440 4.948541 4.291516 0.000000 40 H 4.739781 4.288347 4.949276 2.474889 0.000000 41 H 8.239572 8.838597 10.122363 7.367934 5.472434 42 H 11.080151 12.219833 13.899512 11.591298 9.509679 43 H 9.681011 11.097999 13.068858 11.517270 9.215211 44 H 6.043298 7.053098 8.983141 8.205767 6.032027 45 H 4.831114 5.465807 7.259040 6.561023 4.499995 46 H 5.806082 6.889792 8.470739 6.395633 4.056828 47 H 5.370562 6.978981 8.883741 7.560500 5.167369 48 H 6.700176 8.116069 9.932171 8.098396 5.710658 41 42 43 44 45 41 H 0.000000 42 H 4.279981 0.000000 43 H 4.949125 2.532331 0.000000 44 H 4.441423 5.919376 4.469419 0.000000 45 H 4.560389 7.160332 6.041350 1.774004 0.000000 46 H 3.499740 6.436923 6.087532 4.752829 4.375521 47 H 4.900888 6.914325 6.022239 4.939810 4.826444 48 H 3.547732 5.178841 4.598580 4.434808 4.737049 46 47 48 46 H 0.000000 47 H 1.776631 0.000000 48 H 1.771028 1.771516 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338052 0.0735390 0.0655825 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1288556982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0877495449 Hartrees. 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-44707.chk" B after Tr= -0.000070 0.000046 -0.000045 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001613 -0.000000418 -0.000001783 2 9 -0.000000702 -0.000001495 0.000000372 3 9 0.000000282 0.000000234 -0.000000134 4 8 0.000003441 -0.000002754 -0.000000241 5 7 0.000002821 0.000002444 -0.000003070 6 7 -0.000001381 -0.000000248 0.000003015 7 7 -0.000000305 -0.000003605 -0.000002468 8 7 0.000000268 -0.000001232 -0.000000512 9 7 -0.000001115 -0.000000880 0.000001975 10 6 0.000000601 0.000001537 0.000002243 11 6 -0.000002088 0.000002909 -0.000001037 12 6 -0.000003049 -0.000000472 -0.000001162 13 6 -0.000000865 -0.000003893 0.000000525 14 6 -0.000001313 0.000001002 0.000000631 15 6 0.000001035 -0.000001557 -0.000002490 16 6 -0.000001285 -0.000000994 0.000003058 17 6 0.000000256 0.000000347 0.000001223 18 6 0.000002080 0.000000818 0.000000035 19 6 0.000005260 0.000000214 -0.000000680 20 6 -0.000000000 0.000000348 -0.000002496 21 6 -0.000001492 -0.000000941 -0.000001914 22 6 -0.000000969 0.000000371 0.000000644 23 6 -0.000003306 -0.000000167 0.000001171 24 6 0.000000222 -0.000000240 -0.000002372 25 6 -0.000000512 0.000002146 -0.000000524 26 6 0.000001918 0.000001172 -0.000000779 27 6 -0.000001769 0.000000924 0.000002180 28 6 -0.000000166 -0.000000438 -0.000001129 29 6 0.000001338 0.000000620 -0.000000703 30 6 0.000000583 0.000001265 0.000000117 31 6 0.000000063 0.000000246 0.000002040 32 1 -0.000000291 0.000000124 0.000000538 33 1 -0.000000890 0.000000076 0.000001749 34 1 -0.000000637 0.000002759 -0.000000610 35 1 -0.000000323 0.000001404 -0.000000371 36 1 0.000000030 -0.000001063 0.000000229 37 1 -0.000000209 -0.000000061 -0.000000362 38 1 0.000000122 -0.000000110 0.000000745 39 1 0.000000104 0.000000015 0.000000409 40 1 -0.000000479 -0.000000722 0.000001627 41 1 0.000001135 -0.000000560 0.000000279 42 1 0.000000679 -0.000000317 -0.000000026 43 1 -0.000000150 -0.000000382 0.000000305 44 1 0.000000478 0.000001145 0.000000595 45 1 -0.000000065 -0.000001539 -0.000000376 46 1 0.000000271 0.000000389 0.000000190 47 1 0.000000941 0.000001538 -0.000000144 48 1 0.000001048 0.000000043 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005260 RMS 0.000001426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004004 RMS 0.000000991 Search for a local minimum. Step number 70 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 DE= 1.24D-09 DEPred=-3.18D-11 R=-3.91D+01 Trust test=-3.91D+01 RLast= 4.97D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 -1 ITU= 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00068 0.00228 0.00279 0.00339 0.00378 Eigenvalues --- 0.00664 0.00807 0.01061 0.01319 0.01462 Eigenvalues --- 0.01598 0.01828 0.01852 0.01941 0.02064 Eigenvalues --- 0.02119 0.02142 0.02178 0.02189 0.02219 Eigenvalues --- 0.02229 0.02237 0.02244 0.02258 0.02271 Eigenvalues --- 0.02306 0.02327 0.02354 0.02413 0.02510 Eigenvalues --- 0.02522 0.02701 0.03450 0.04145 0.04464 Eigenvalues --- 0.04817 0.05182 0.05269 0.05354 0.05567 Eigenvalues --- 0.05606 0.05750 0.06178 0.06548 0.06832 Eigenvalues --- 0.07548 0.07997 0.08460 0.09762 0.12181 Eigenvalues --- 0.13417 0.14847 0.15174 0.15309 0.15468 Eigenvalues --- 0.15782 0.15831 0.15900 0.15977 0.16002 Eigenvalues --- 0.16012 0.16032 0.16064 0.16773 0.17708 Eigenvalues --- 0.18362 0.19484 0.20343 0.20934 0.21119 Eigenvalues --- 0.21759 0.22060 0.22597 0.22818 0.22959 Eigenvalues --- 0.23470 0.23604 0.23789 0.24214 0.24475 Eigenvalues --- 0.24992 0.25249 0.25462 0.25729 0.25991 Eigenvalues --- 0.27570 0.28190 0.29226 0.30110 0.31028 Eigenvalues --- 0.31186 0.33020 0.33406 0.34235 0.34523 Eigenvalues --- 0.34650 0.34789 0.34969 0.34997 0.35437 Eigenvalues --- 0.35488 0.35529 0.35626 0.35658 0.35803 Eigenvalues --- 0.35914 0.36026 0.36130 0.37074 0.37228 Eigenvalues --- 0.37571 0.39039 0.39344 0.41516 0.42305 Eigenvalues --- 0.43472 0.43934 0.44822 0.45232 0.45978 Eigenvalues --- 0.46045 0.46507 0.47201 0.47661 0.47767 Eigenvalues --- 0.47939 0.49170 0.49293 0.51227 0.51725 Eigenvalues --- 0.52402 0.52959 0.53932 0.56191 0.57020 Eigenvalues --- 0.63823 0.66276 1.31057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.20391939D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.79814664D-04 Quartic linear search produced a step of -0.97679. Iteration 1 RMS(Cart)= 0.00010773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.25235 0.00000 0.00001 -0.00000 0.00001 3.25236 R3 2.56799 0.00000 0.00000 -0.00000 0.00000 2.56799 R4 2.53436 0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65094 0.00000 0.00001 0.00000 0.00001 2.65095 R6 1.84005 -0.00000 -0.00000 0.00000 -0.00000 1.84004 R7 2.55414 0.00000 0.00000 0.00000 0.00000 2.55414 R8 2.54570 -0.00000 -0.00000 0.00000 -0.00000 2.54570 R9 2.72665 0.00000 0.00001 -0.00000 0.00001 2.72666 R10 2.48936 0.00000 0.00000 0.00000 0.00000 2.48936 R11 2.56826 0.00000 0.00000 -0.00000 0.00000 2.56826 R12 2.48546 -0.00000 0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 -0.00000 -0.00000 -0.00000 -0.00000 2.45421 R14 2.60921 -0.00000 -0.00001 0.00000 -0.00000 2.60921 R15 2.18567 0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 0.00000 -0.00000 2.04206 R18 2.93058 0.00000 0.00000 -0.00000 0.00000 2.93058 R19 2.06057 0.00000 -0.00000 0.00000 -0.00000 2.06057 R20 2.05881 0.00000 -0.00000 0.00000 -0.00000 2.05881 R21 2.95057 -0.00000 -0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 -0.00000 -0.00000 -0.00000 -0.00000 2.87829 R23 2.89797 0.00000 0.00000 -0.00000 0.00000 2.89797 R24 2.84358 0.00000 0.00001 0.00000 0.00001 2.84359 R25 2.06385 0.00000 0.00000 0.00000 0.00000 2.06386 R26 2.06136 -0.00000 -0.00000 0.00000 -0.00000 2.06136 R27 2.06392 -0.00000 -0.00000 0.00000 -0.00000 2.06391 R28 2.06258 0.00000 -0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 0.00000 0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 0.00000 0.00000 -0.00000 0.00000 2.03926 R31 2.78286 -0.00000 -0.00001 -0.00000 -0.00001 2.78286 R32 2.71119 0.00000 0.00001 0.00000 0.00001 2.71120 R33 2.64195 -0.00000 -0.00000 0.00000 -0.00000 2.64195 R34 2.64077 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 R35 2.61440 0.00000 0.00000 -0.00000 0.00000 2.61441 R36 2.04903 -0.00000 -0.00000 0.00000 -0.00000 2.04903 R37 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63929 0.00000 0.00000 0.00000 0.00000 2.63929 R40 2.61616 0.00000 -0.00000 0.00000 0.00000 2.61616 R41 2.04824 0.00000 -0.00000 0.00000 0.00000 2.04824 R42 2.04645 -0.00000 -0.00000 0.00000 -0.00000 2.04644 R43 2.62958 -0.00000 -0.00000 0.00000 -0.00000 2.62958 R44 2.63054 -0.00000 -0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R46 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R47 2.61484 -0.00000 -0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 0.00000 0.00000 -0.00000 0.00000 2.62515 R49 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R50 2.61110 0.00000 0.00000 -0.00000 0.00000 2.61111 R51 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55984 -0.00000 -0.00000 -0.00000 -0.00000 1.55983 A2 1.87132 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000502 0.000006 NO RMS Displacement 0.000108 0.000004 NO Predicted change in Energy=-1.365045D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003753 7.876295 6.630997 2 9 0 -2.037047 10.798960 2.860008 3 9 0 2.342059 9.517158 -0.057512 4 8 0 1.068439 8.394024 4.422424 5 7 0 1.132509 11.116125 5.112596 6 7 0 2.111646 10.809748 5.992500 7 7 0 2.806354 12.410025 4.556789 8 7 0 -0.505569 7.375462 6.475028 9 7 0 3.789968 4.382691 12.017814 10 6 0 3.088077 11.611701 5.619980 11 6 0 1.571658 12.064888 4.263039 12 6 0 -0.112537 10.386935 5.120480 13 6 0 -0.073891 9.166372 4.164600 14 6 0 -1.363298 8.304969 4.347105 15 6 0 -1.347200 7.085093 3.417917 16 6 0 -1.492522 7.846378 5.774449 17 6 0 -2.215689 7.206258 8.006535 18 6 0 -0.890187 7.013005 7.750614 19 6 0 3.003304 4.831875 11.298694 20 6 0 0.112419 6.461172 8.677374 21 6 0 -0.129359 6.399314 10.052977 22 6 0 0.812283 5.864578 10.914021 23 6 0 2.024289 5.386514 10.408588 24 6 0 2.280252 5.453633 9.037232 25 6 0 1.330408 5.987032 8.182898 26 6 0 0.038758 9.658138 2.727456 27 6 0 1.154996 9.346412 1.957296 28 6 0 1.257115 9.832208 0.665164 29 6 0 0.283157 10.631465 0.093093 30 6 0 -0.835678 10.950817 0.852051 31 6 0 -0.934605 10.461782 2.140561 32 1 0 4.037312 11.627576 6.135860 33 1 0 0.962325 12.462259 3.463961 34 1 0 0.964570 8.014195 5.312957 35 1 0 -2.224909 8.931424 4.106348 36 1 0 -2.763571 6.975132 8.907052 37 1 0 -1.054993 6.790145 10.460604 38 1 0 0.620314 5.821991 11.979902 39 1 0 3.222415 5.085774 8.647609 40 1 0 1.524259 6.036275 7.118596 41 1 0 1.941979 8.734707 2.376187 42 1 0 0.407188 10.991426 -0.920759 43 1 0 -1.632945 11.572211 0.462461 44 1 0 -0.928051 11.056575 4.845688 45 1 0 -0.261666 10.050286 6.145848 46 1 0 -0.449576 6.493842 3.603897 47 1 0 -2.225804 6.459125 3.588408 48 1 0 -1.344563 7.399038 2.372575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867941 0.000000 3 F 8.718159 5.415858 0.000000 4 O 4.661393 4.227162 4.790967 0.000000 5 N 5.469068 3.901388 5.545244 2.808964 0.000000 6 N 5.931284 5.198488 6.190842 3.064170 1.351594 7 N 7.656003 5.378952 5.465897 4.377975 2.187432 8 N 2.552661 5.209043 7.441098 2.779956 4.304890 9 N 9.347604 12.609046 13.201239 9.010409 10.004162 10 C 7.217049 5.877489 6.097341 3.983280 2.080211 11 C 6.639724 4.073552 5.074604 3.708622 1.347127 12 C 4.116322 2.997205 5.795961 2.419438 1.442886 13 C 4.041225 2.867278 4.877100 1.402823 2.481056 14 C 2.844471 2.980837 5.882154 2.434532 3.836356 15 C 3.700547 3.818372 5.621760 2.925346 5.026939 16 C 1.737350 4.184282 7.176859 2.947272 4.245007 17 C 1.721075 6.279026 9.546842 5.004212 5.905283 18 C 2.542827 6.290212 8.813912 4.101254 5.280723 19 C 8.193938 11.498812 12.302542 7.982212 9.014404 20 C 3.987575 7.568246 9.518854 4.770167 5.951203 21 C 4.706757 8.644939 10.865121 6.092349 6.946076 22 C 6.078933 9.865796 11.664309 6.971696 7.831846 23 C 6.763904 10.137558 11.256219 6.767048 7.853104 24 C 6.291261 9.239572 9.961447 5.604538 6.984547 25 C 4.976209 7.926384 9.021618 4.472517 5.981097 26 C 5.260178 2.372344 3.616783 2.351837 3.001818 27 C 6.426502 3.621316 2.344723 2.644124 3.617778 28 C 7.587605 4.074733 1.341127 4.027526 4.630726 29 C 7.819139 3.614861 2.345941 4.936183 5.113874 30 C 6.895611 2.344832 3.602873 4.786482 4.696097 31 C 5.579439 1.358923 4.057138 3.673513 3.678874 32 H 7.993364 6.950946 6.759113 4.712317 3.121944 33 H 6.840391 3.482464 4.793543 4.180962 2.135190 34 H 4.183758 4.773006 5.744416 0.973709 3.112928 35 H 2.844952 2.253075 6.207899 3.351841 4.130098 36 H 2.459717 7.191401 10.625101 6.067079 6.835580 37 H 4.432073 8.648936 11.384522 6.598561 7.218064 38 H 6.779735 10.724004 12.708974 7.995727 8.686201 39 H 7.114695 9.684976 9.807718 5.782415 7.295831 40 H 4.911855 7.314482 8.017598 3.610554 5.475617 41 H 6.580315 4.508644 2.587506 2.250827 3.716763 42 H 8.852547 4.506166 2.581160 5.977738 6.078077 43 H 7.320503 2.551362 4.504916 5.751491 5.429504 44 H 4.196433 2.288921 6.091370 3.354742 2.078627 45 H 3.532796 3.809099 6.748725 2.735429 2.036503 46 H 4.195036 4.648385 5.508139 2.566135 5.113186 47 H 3.445421 4.404585 6.596187 3.910429 5.940460 48 H 4.595090 3.503797 4.897238 3.318803 5.240261 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344763 6.324184 0.000000 9 N 8.968179 11.003294 7.624356 0.000000 10 C 1.317314 1.359067 5.620598 9.679025 0.000000 11 C 2.204087 1.315250 5.585561 11.138833 2.084752 12 C 2.426145 3.595909 3.325394 9.942521 3.463160 13 C 3.289145 4.355561 2.954959 9.974266 4.253917 14 C 4.588733 5.855036 2.475426 10.038934 5.689413 15 C 5.697820 6.848646 3.184114 10.375534 6.709019 16 C 4.671096 6.386698 1.298710 8.881522 5.931560 17 C 5.980577 8.012544 2.301880 7.754405 7.296129 18 C 5.149487 7.279613 1.380734 6.857945 6.443151 19 C 8.042743 10.144971 6.484581 1.156607 8.844265 20 C 5.487765 7.721746 2.463364 5.385443 6.688060 21 C 6.400117 8.657663 3.727750 4.825813 7.561239 22 C 7.096789 9.339892 4.870746 3.504420 8.138521 23 C 6.994350 9.175232 5.082223 2.591311 7.925615 24 C 6.163342 8.291113 4.244893 3.508565 7.088864 25 C 5.354135 7.522096 2.866247 4.830106 6.426107 26 C 4.035291 4.310328 4.421673 11.323103 4.634807 27 C 4.397659 4.343970 5.201156 11.523699 4.720550 28 C 5.483276 4.918336 6.549593 12.845048 5.573976 29 C 6.178847 5.427189 7.207824 13.912004 6.274943 30 C 5.927127 5.396181 6.671581 13.755404 6.210133 31 C 4.923226 4.860924 5.338262 12.523460 5.441565 32 H 2.097042 2.149640 6.231636 9.335252 1.080478 33 H 3.231910 2.144166 6.090709 12.101380 3.144946 34 H 3.097204 4.825690 1.979823 8.131777 4.188746 35 H 5.088357 6.133284 3.314784 10.929822 6.140259 36 H 6.853220 8.915543 3.342690 7.703666 8.157475 37 H 6.793288 9.019317 4.065622 5.629777 7.990248 38 H 7.934152 10.162852 5.829625 3.481340 8.947581 39 H 6.406815 8.399558 4.884736 3.489230 7.195297 40 H 4.939550 6.987941 2.515513 5.645362 5.981367 41 H 4.172805 4.360061 4.963722 10.738532 4.484732 42 H 7.122593 6.145889 8.282873 14.917281 7.095997 43 H 6.721953 6.096953 7.418534 14.650030 6.992110 44 H 3.258199 3.982596 4.047695 10.873814 4.127587 45 H 2.496579 4.184044 2.706018 9.111386 3.733005 46 H 5.558087 6.819847 3.003961 9.655294 6.540035 47 H 6.597049 7.853254 3.483024 10.562007 7.675523 48 H 6.056581 6.863738 4.187432 11.335449 6.923905 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334505 1.550799 0.000000 14 C 4.770538 2.548940 1.561375 0.000000 15 C 5.833724 3.914751 2.551582 1.533541 0.000000 16 C 5.428572 2.964198 2.519229 1.504764 2.480709 17 C 7.208610 4.782183 4.815580 3.914737 4.671656 18 C 6.614030 4.348074 4.261787 3.671087 4.357330 19 C 10.191493 8.873415 8.896757 8.913708 9.279576 20 C 7.281303 5.302237 5.264784 4.932398 5.493783 21 C 8.277413 6.342786 6.506356 6.140936 6.780668 22 C 9.124476 7.407572 7.565833 7.335737 7.895860 23 C 9.086987 7.585138 7.594542 7.532244 7.944910 24 C 8.185580 6.738239 6.562695 6.588085 6.884531 25 C 7.236286 5.551545 5.312907 5.228976 5.574977 26 C 3.240408 2.506112 1.523124 2.533790 3.003028 27 C 3.588896 3.563014 2.532740 3.624583 3.675318 28 C 4.245998 4.693986 3.802758 4.770295 4.680465 29 C 4.593842 5.048860 4.341791 5.120548 5.127306 30 C 4.321026 4.365819 3.838951 4.415235 4.667884 31 C 3.654616 3.092137 2.552577 3.115198 3.633717 32 H 3.127003 4.448757 5.181254 6.588319 7.550784 33 H 1.080609 2.864673 3.525268 4.844742 5.852345 34 H 4.228357 2.612873 1.929932 2.537004 3.130286 35 H 4.925147 2.758458 2.164595 1.092146 2.157138 36 H 8.140436 5.745129 5.875948 4.952004 5.669992 37 H 8.551726 6.507077 6.800638 6.305918 7.054914 38 H 9.971399 8.272089 8.529112 8.267980 8.875479 39 H 8.405801 7.187827 6.900310 7.063024 7.226918 40 H 6.670880 5.059626 4.591044 4.600665 4.800034 41 H 3.845446 3.805527 2.729192 3.872215 3.824282 42 H 5.420339 6.093611 5.424310 6.172687 6.096017 43 H 4.995659 5.041197 4.682366 5.083114 5.380577 44 H 2.757666 1.090408 2.183194 2.830081 4.241095 45 H 3.311294 1.089473 2.177592 2.737736 4.172812 46 H 5.962921 4.191634 2.756437 2.160423 1.090824 47 H 6.804442 4.716019 3.505982 2.174093 1.092175 48 H 5.817934 4.242216 2.819473 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363743 0.000000 19 C 7.734143 6.611648 5.701357 0.000000 20 C 3.594663 2.534810 1.472624 4.228847 0.000000 21 C 4.717839 3.031807 2.501270 3.717829 1.398058 22 C 5.971169 4.407061 3.771529 2.452555 2.418331 23 C 6.316180 5.201801 4.266670 1.434707 2.794144 24 C 5.532161 4.934320 3.760148 2.454302 2.417465 25 C 4.150510 3.753987 2.484056 3.720370 1.397431 26 C 3.861536 6.242029 5.752546 10.273629 6.754816 27 C 4.881610 7.248108 6.571918 10.538454 7.387221 28 C 6.132603 8.535321 7.922273 11.879582 8.767538 29 C 6.571724 8.977685 8.550299 12.907359 9.545175 30 C 5.856534 8.192240 7.943520 12.700850 9.071465 31 C 4.511846 6.830027 6.585494 11.448772 7.735054 32 H 6.708737 7.883369 6.941322 8.596836 6.968200 33 H 5.715854 7.639391 7.176459 11.125260 7.994689 34 H 2.505682 4.245253 3.222527 7.079028 3.802281 35 H 2.120443 4.264709 4.329260 9.791341 5.697326 36 H 3.491108 1.079132 2.201897 6.600784 2.930567 37 H 4.823599 2.746419 2.724128 4.583339 2.156614 38 H 6.860748 5.074126 4.646182 2.668898 3.401941 39 H 6.173055 5.872001 4.629505 2.672213 3.400688 40 H 3.766188 4.018023 2.680112 4.594711 2.145605 41 H 4.912547 7.164020 6.314261 9.796409 6.944149 42 H 7.637149 10.045077 9.628278 13.928206 10.617639 43 H 6.489898 8.735800 8.628744 13.577588 9.831267 44 H 3.389188 5.145280 4.979004 9.789981 6.073065 45 H 2.551501 3.920313 3.492189 8.027681 4.407982 46 H 2.761953 4.796865 4.202253 8.596186 5.104613 47 H 2.690901 4.480866 4.406202 9.457274 5.600435 48 H 3.434349 5.704168 5.410988 10.255236 6.538569 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780697 2.417881 1.396654 0.000000 25 C 2.407923 2.782532 2.407445 1.384415 0.000000 26 C 8.019442 9.055897 9.010488 7.906670 6.701285 27 C 8.710626 9.615797 9.373409 8.157538 7.076322 28 C 10.091487 10.999047 10.737181 9.503170 8.444352 29 C 10.829614 11.836201 11.702584 10.525965 9.386822 30 C 10.289417 11.394246 11.422271 10.340466 9.114406 31 C 8.930755 10.057808 10.142665 9.109387 7.852611 32 H 7.748527 8.151305 7.826833 7.044345 6.582814 33 H 9.020322 9.952653 9.971047 9.050918 8.020749 34 H 5.125652 6.001330 5.830366 4.707199 3.532674 35 H 6.794506 8.060676 8.386912 7.530280 6.158570 36 H 2.929810 4.248292 5.263261 5.269920 4.273337 37 H 1.084300 2.132834 3.384503 3.864727 3.394565 38 H 2.146707 1.083867 2.151700 3.398587 3.866357 39 H 3.864561 3.398807 2.151046 1.083880 2.146604 40 H 3.387749 3.865442 3.390615 2.142933 1.082932 41 H 8.287195 9.077910 8.702680 7.432993 6.453032 42 H 11.907907 12.903902 12.743004 11.547169 10.429423 43 H 10.999893 12.156946 12.270438 11.237296 9.979020 44 H 7.031632 8.173754 8.474182 7.697741 6.475946 45 H 5.349089 6.434982 6.719175 5.995888 4.816047 46 H 6.457717 7.444875 7.324616 6.168883 4.938871 47 H 6.796273 7.952866 8.107321 7.141796 5.829139 48 H 7.839946 8.942195 8.942982 7.832084 6.550503 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380334 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611090 5.565237 6.393853 7.183380 7.219603 33 H 3.042779 3.466362 3.851926 3.895616 3.512740 34 H 3.200702 3.615457 4.999273 5.878895 5.635985 35 H 2.748389 4.026711 4.977715 5.028593 4.074108 36 H 7.296504 8.323296 9.605078 10.016845 9.187267 37 H 8.320051 9.150126 10.514306 11.136950 10.472993 38 H 10.033045 10.637672 12.021259 12.827351 12.339118 39 H 8.129599 8.196801 9.492653 10.610073 10.565868 40 H 5.882747 6.142669 7.491813 8.486094 8.306119 41 H 2.144380 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140400 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083304 44 H 2.716109 3.950513 4.873479 4.922895 3.996104 45 H 3.453901 4.477314 5.691410 6.104952 5.400438 46 H 3.319547 3.663756 4.763784 5.475634 5.252272 47 H 4.012875 4.735690 5.661605 5.993374 5.440165 48 H 2.672649 3.195703 3.950227 4.277159 3.896933 31 32 33 34 35 31 C 0.000000 32 H 6.483938 0.000000 33 H 3.058044 4.158280 0.000000 34 H 4.434145 4.814087 4.817060 0.000000 35 H 2.805566 7.113619 4.799783 3.531288 0.000000 36 H 7.828617 8.693489 8.580099 5.281686 5.211909 37 H 9.094972 8.248377 9.230139 5.663497 6.806640 38 H 10.988997 8.918157 10.804230 7.026552 8.930662 39 H 9.408716 7.054652 9.294662 4.979298 8.067553 40 H 7.100138 6.208370 7.413865 2.736010 5.613536 41 H 3.363486 5.185967 4.004699 3.177906 4.516094 42 H 3.384171 7.961053 4.658036 6.930642 6.036833 43 H 2.129966 8.021368 4.066523 6.552395 4.538953 44 H 2.769753 5.161920 2.731050 3.613368 2.597062 45 H 4.082217 4.579209 3.808974 2.518537 3.043967 46 H 4.256895 7.273117 6.134741 2.689270 3.057134 47 H 4.448001 8.510525 6.798328 3.945986 2.525970 48 H 3.098757 7.810725 5.670014 3.788979 2.475719 36 37 38 39 40 36 H 0.000000 37 H 2.316675 0.000000 38 H 4.714109 2.460131 0.000000 39 H 6.282436 4.948540 4.291517 0.000000 40 H 4.739780 4.288342 4.949276 2.474887 0.000000 41 H 8.239569 8.838606 10.122354 7.367833 5.472337 42 H 11.080172 12.219827 13.899480 11.591199 9.509606 43 H 9.681042 11.097975 13.068805 11.517163 9.215133 44 H 6.043343 7.053072 8.983057 8.205573 6.031861 45 H 4.831185 5.465803 7.258964 6.560793 4.499783 46 H 5.806003 6.889757 8.470744 6.395717 4.056908 47 H 5.370609 6.979073 8.883891 7.560734 5.167592 48 H 6.700200 8.116084 9.932198 8.098427 5.710690 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441461 5.919376 4.469389 0.000000 45 H 4.560388 7.160311 6.041321 1.774008 0.000000 46 H 3.499756 6.436989 6.087596 4.752843 4.375514 47 H 4.900834 6.914260 6.022182 4.939784 4.826466 48 H 3.547588 5.178796 4.598595 4.434788 4.737021 46 47 48 46 H 0.000000 47 H 1.776635 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338054 0.0735405 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1361779759 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0950713861 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000011 -0.000021 0.000028 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000082 -0.000056 0.000056 Rot= 1.000000 0.000002 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000298 -0.000000118 -0.000000603 2 9 -0.000000085 0.000000059 -0.000000265 3 9 0.000000521 0.000000347 0.000000039 4 8 -0.000000461 0.000000188 0.000000175 5 7 0.000000334 0.000001140 0.000000508 6 7 -0.000000663 -0.000000018 0.000000137 7 7 -0.000000577 0.000000631 0.000000421 8 7 -0.000000326 -0.000000368 -0.000000348 9 7 -0.000000429 0.000000176 0.000000253 10 6 -0.000000032 -0.000000283 0.000000228 11 6 -0.000000616 -0.000000106 -0.000000394 12 6 0.000000183 -0.000000186 0.000000474 13 6 0.000000250 0.000000292 0.000000174 14 6 -0.000000131 -0.000000167 -0.000000290 15 6 0.000000002 -0.000000244 -0.000000111 16 6 -0.000000059 -0.000000010 -0.000000219 17 6 -0.000000680 -0.000000543 -0.000000324 18 6 0.000000602 -0.000000095 0.000000044 19 6 -0.000000003 0.000000076 -0.000000423 20 6 -0.000000125 0.000000031 0.000000114 21 6 -0.000000366 -0.000000215 -0.000000061 22 6 0.000000114 -0.000000252 -0.000000163 23 6 -0.000000302 0.000000144 0.000000309 24 6 0.000000174 -0.000000060 0.000000328 25 6 0.000000116 -0.000000122 -0.000000174 26 6 0.000000011 -0.000000472 -0.000000229 27 6 0.000000168 0.000000140 0.000000179 28 6 0.000000288 0.000000278 0.000000392 29 6 0.000000366 0.000000066 -0.000000148 30 6 -0.000000217 0.000000050 0.000000145 31 6 0.000000425 0.000000140 0.000000153 32 1 -0.000000272 0.000000326 0.000000545 33 1 -0.000000067 -0.000000011 0.000000156 34 1 0.000000118 0.000000158 -0.000000109 35 1 0.000000433 -0.000000423 0.000000137 36 1 -0.000000168 -0.000000370 -0.000000225 37 1 -0.000000170 -0.000000188 -0.000000132 38 1 -0.000000273 -0.000000120 -0.000000073 39 1 -0.000000019 0.000000138 0.000000150 40 1 0.000000119 0.000000084 0.000000054 41 1 0.000000129 0.000000302 0.000000114 42 1 0.000000250 0.000000196 0.000000042 43 1 0.000000210 -0.000000066 -0.000000080 44 1 0.000000155 -0.000000091 -0.000000011 45 1 -0.000000271 0.000000060 -0.000000166 46 1 0.000000321 -0.000000048 -0.000000072 47 1 0.000000360 -0.000000367 -0.000000401 48 1 0.000000365 -0.000000076 -0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001140 RMS 0.000000290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000567 RMS 0.000000154 Search for a local minimum. Step number 71 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 DE= -1.21D-09 DEPred=-1.37D-09 R= 8.87D-01 Trust test= 8.87D-01 RLast= 5.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00212 0.00239 0.00363 0.00476 0.00540 Eigenvalues --- 0.00806 0.00832 0.01065 0.01523 0.01613 Eigenvalues --- 0.01761 0.01865 0.01889 0.02020 0.02097 Eigenvalues --- 0.02128 0.02176 0.02180 0.02213 0.02215 Eigenvalues --- 0.02240 0.02253 0.02259 0.02263 0.02297 Eigenvalues --- 0.02309 0.02330 0.02393 0.02421 0.02537 Eigenvalues --- 0.02581 0.02875 0.03451 0.04298 0.04711 Eigenvalues --- 0.05210 0.05317 0.05376 0.05557 0.05601 Eigenvalues --- 0.05831 0.05913 0.06322 0.06865 0.07053 Eigenvalues --- 0.07584 0.08069 0.08614 0.09757 0.12340 Eigenvalues --- 0.13393 0.14867 0.15192 0.15394 0.15578 Eigenvalues --- 0.15790 0.15889 0.15930 0.15977 0.16007 Eigenvalues --- 0.16025 0.16033 0.16076 0.16732 0.17559 Eigenvalues --- 0.18704 0.19447 0.20633 0.21208 0.21576 Eigenvalues --- 0.22072 0.22375 0.22585 0.22701 0.22977 Eigenvalues --- 0.23418 0.23671 0.24259 0.24392 0.24634 Eigenvalues --- 0.24786 0.25093 0.25357 0.25701 0.26066 Eigenvalues --- 0.27504 0.28108 0.28813 0.30425 0.30745 Eigenvalues --- 0.31304 0.32649 0.33518 0.34339 0.34530 Eigenvalues --- 0.34729 0.34776 0.35049 0.35139 0.35462 Eigenvalues --- 0.35531 0.35588 0.35638 0.35669 0.35838 Eigenvalues --- 0.35992 0.36010 0.36190 0.37066 0.37703 Eigenvalues --- 0.38444 0.38460 0.39680 0.41861 0.42316 Eigenvalues --- 0.43472 0.44004 0.44726 0.45482 0.46010 Eigenvalues --- 0.46072 0.46909 0.47289 0.47586 0.47739 Eigenvalues --- 0.48261 0.49074 0.49371 0.51597 0.52053 Eigenvalues --- 0.52818 0.53543 0.54201 0.56374 0.57163 Eigenvalues --- 0.63993 0.66254 1.31099 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.69777732D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. 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3.13755 D97 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D98 -3.13677 -0.00000 -0.00000 -0.00000 -0.00000 -3.13678 D99 3.13962 -0.00000 0.00000 0.00000 0.00000 3.13962 D100 0.00323 -0.00000 -0.00000 -0.00000 -0.00000 0.00323 D101 -3.11104 0.00000 0.00000 0.00000 0.00000 -3.11103 D102 0.01924 0.00000 -0.00000 0.00000 0.00000 0.01924 D103 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D104 3.12895 -0.00000 -0.00000 -0.00000 -0.00000 3.12895 D105 -0.02424 -0.00000 0.00000 -0.00000 -0.00000 -0.02424 D106 3.10847 0.00000 0.00000 -0.00000 -0.00000 3.10847 D107 -3.13342 0.00000 0.00000 0.00000 0.00000 -3.13341 D108 -0.00070 0.00000 0.00000 0.00001 0.00001 -0.00070 D109 -3.14079 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D110 0.00246 -0.00000 -0.00000 -0.00000 -0.00000 0.00246 D111 0.01220 0.00000 -0.00000 -0.00000 -0.00000 0.01220 D112 -3.12774 -0.00000 -0.00000 -0.00000 -0.00000 -3.12774 D113 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D114 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00148 D116 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D117 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D118 3.14123 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D121 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D122 0.00166 -0.00000 -0.00000 -0.00000 -0.00000 0.00165 D123 -0.00727 -0.00000 -0.00000 -0.00000 -0.00000 -0.00727 D124 -3.14011 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 Item Value Threshold Converged? 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=-3.214168D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003748 7.876297 6.631002 2 9 0 -2.037045 10.798962 2.859999 3 9 0 2.342075 9.517156 -0.057499 4 8 0 1.068440 8.394039 4.422437 5 7 0 1.132496 11.116150 5.112594 6 7 0 2.111636 10.809782 5.992497 7 7 0 2.806334 12.410054 4.556775 8 7 0 -0.505567 7.375459 6.475030 9 7 0 3.789954 4.382655 12.017815 10 6 0 3.088063 11.611735 5.619969 11 6 0 1.571641 12.064907 4.263027 12 6 0 -0.112543 10.386948 5.120480 13 6 0 -0.073891 9.166380 4.164605 14 6 0 -1.363295 8.304972 4.347110 15 6 0 -1.347196 7.085095 3.417922 16 6 0 -1.492519 7.846379 5.774453 17 6 0 -2.215685 7.206253 8.006538 18 6 0 -0.890183 7.013001 7.750616 19 6 0 3.003299 4.831844 11.298688 20 6 0 0.112422 6.461165 8.677374 21 6 0 -0.129342 6.399336 10.052981 22 6 0 0.812297 5.864592 10.914023 23 6 0 2.024287 5.386494 10.408585 24 6 0 2.280238 5.453585 9.037224 25 6 0 1.330396 5.986991 8.182892 26 6 0 0.038761 9.658138 2.727459 27 6 0 1.155002 9.346412 1.957304 28 6 0 1.257125 9.832203 0.665171 29 6 0 0.283167 10.631453 0.093092 30 6 0 -0.835672 10.950806 0.852045 31 6 0 -0.934601 10.461778 2.140557 32 1 0 4.037299 11.627619 6.135850 33 1 0 0.962306 12.462266 3.463945 34 1 0 0.964570 8.014210 5.312970 35 1 0 -2.224907 8.931424 4.106355 36 1 0 -2.763566 6.975126 8.907056 37 1 0 -1.054963 6.790195 10.460611 38 1 0 0.620339 5.822026 11.979907 39 1 0 3.222389 5.085701 8.647598 40 1 0 1.524237 6.036215 7.118588 41 1 0 1.941985 8.734712 2.376203 42 1 0 0.407200 10.991409 -0.920762 43 1 0 -1.632938 11.572196 0.462448 44 1 0 -0.928061 11.056581 4.845685 45 1 0 -0.261671 10.050302 6.145849 46 1 0 -0.449571 6.493845 3.603904 47 1 0 -2.225798 6.459124 3.588410 48 1 0 -1.344556 7.399039 2.372579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867951 0.000000 3 F 8.718159 5.415858 0.000000 4 O 4.661388 4.227163 4.790966 0.000000 5 N 5.469070 3.901382 5.545243 2.808969 0.000000 6 N 5.931287 5.198482 6.190835 3.064173 1.351594 7 N 7.656005 5.378939 5.465887 4.377978 2.187431 8 N 2.552661 5.209054 7.441093 2.779954 4.304910 9 N 9.347602 12.609064 13.201237 9.010416 10.004205 10 C 7.217053 5.877480 6.097328 3.983281 2.080211 11 C 6.639724 4.073539 5.074599 3.708624 1.347127 12 C 4.116322 2.997205 5.795960 2.419437 1.442886 13 C 4.041223 2.867280 4.877100 1.402822 2.481059 14 C 2.844470 2.980843 5.882155 2.434532 3.836361 15 C 3.700548 3.818374 5.621760 2.925352 5.026946 16 C 1.737350 4.184292 7.176857 2.947269 4.245016 17 C 1.721076 6.279039 9.546839 5.004208 5.905296 18 C 2.542827 6.290225 8.813907 4.101250 5.280741 19 C 8.193937 11.498827 12.302534 7.982214 9.014442 20 C 3.987575 7.568259 9.518847 4.770164 5.951226 21 C 4.706757 8.644942 10.865105 6.092336 6.946078 22 C 6.078933 9.865803 11.664293 6.971686 7.831856 23 C 6.763903 10.137572 11.256210 6.767048 7.853137 24 C 6.291260 9.239594 9.961447 5.604551 6.984603 25 C 4.976208 7.926406 9.021619 4.472530 5.981151 26 C 5.260177 2.372344 3.616784 2.351836 3.001820 27 C 6.426499 3.621316 2.344723 2.644122 3.617780 28 C 7.587605 4.074733 1.341128 4.027525 4.630725 29 C 7.819141 3.614861 2.345941 4.936182 5.113872 30 C 6.895615 2.344832 3.602874 4.786481 4.696094 31 C 5.579442 1.358923 4.057138 3.673512 3.678871 32 H 7.993368 6.950937 6.759098 4.712319 3.121944 33 H 6.840391 3.482447 4.793538 4.180962 2.135190 34 H 4.183751 4.773008 5.744415 0.973709 3.112938 35 H 2.844948 2.253085 6.207905 3.351840 4.130097 36 H 2.459719 7.191415 10.625099 6.067075 6.835592 37 H 4.432074 8.648930 11.384499 6.598538 7.218043 38 H 6.779736 10.724006 12.708954 7.995712 8.686199 39 H 7.114694 9.685004 9.807725 5.782438 7.295905 40 H 4.911852 7.314511 8.017607 3.610584 5.475693 41 H 6.580310 4.508644 2.587507 2.250825 3.716767 42 H 8.852549 4.506165 2.581160 5.977737 6.078075 43 H 7.320509 2.551361 4.504916 5.751490 5.429499 44 H 4.196432 2.288921 6.091373 3.354741 2.078625 45 H 3.532798 3.809102 6.748723 2.735426 2.036504 46 H 4.195035 4.648387 5.508136 2.566143 5.113197 47 H 3.445425 4.404589 6.596186 3.910435 5.940468 48 H 4.595091 3.503797 4.897239 3.318809 5.240265 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344786 6.324202 0.000000 9 N 8.968230 11.003352 7.624358 0.000000 10 C 1.317314 1.359068 5.620618 9.679084 0.000000 11 C 2.204087 1.315250 5.585577 11.138879 2.084752 12 C 2.426144 3.595909 3.325409 9.942547 3.463160 13 C 3.289147 4.355561 2.954962 9.974278 4.253916 14 C 4.588738 5.855038 2.475426 10.038937 5.689415 15 C 5.697828 6.848648 3.184111 10.375531 6.709025 16 C 4.671106 6.386705 1.298710 8.881524 5.931569 17 C 5.980592 8.012557 2.301880 7.754402 7.296145 18 C 5.149509 7.279632 1.380734 6.857943 6.443171 19 C 8.042789 10.145021 6.484581 1.156607 8.844318 20 C 5.487794 7.721773 2.463364 5.385442 6.688089 21 C 6.400120 8.657667 3.727747 4.825811 7.561243 22 C 7.096802 9.339906 4.870744 3.504416 8.138536 23 C 6.994391 9.175275 5.082223 2.591311 7.925660 24 C 6.163410 8.291179 4.244897 3.508568 7.088937 25 C 5.354202 7.522158 2.866251 4.830108 6.426174 26 C 4.035291 4.310325 4.421674 11.323112 4.634804 27 C 4.397656 4.343967 5.201153 11.523702 4.720543 28 C 5.483270 4.918327 6.549590 12.845050 5.573965 29 C 6.178841 5.427177 7.207824 13.912010 6.274931 30 C 5.927121 5.396169 6.671584 13.755414 6.210123 31 C 4.923221 4.860913 5.338267 12.523473 5.441556 32 H 2.097043 2.149641 6.231657 9.335320 1.080479 33 H 3.231910 2.144165 6.090722 12.101421 3.144946 34 H 3.097215 4.825699 1.979820 8.131785 4.188754 35 H 5.088356 6.133280 3.314782 10.929824 6.140256 36 H 6.853235 8.915558 3.342690 7.703658 8.157490 37 H 6.793266 9.019296 4.065615 5.629774 7.990227 38 H 7.934151 10.162853 5.829622 3.481333 8.947581 39 H 6.406905 8.399648 4.884741 3.489235 7.195395 40 H 4.939641 6.988024 2.515521 5.645366 5.981458 41 H 4.172803 4.360061 4.963715 10.738532 4.484727 42 H 7.122587 6.145877 8.282872 14.917286 7.095984 43 H 6.721946 6.096938 7.418539 14.650043 6.992099 44 H 3.258196 3.982595 4.047707 10.873840 4.127586 45 H 2.496579 4.184045 2.706037 9.111414 3.733007 46 H 5.558099 6.819854 3.003954 9.655288 6.540044 47 H 6.597059 7.853257 3.483021 10.562001 7.675530 48 H 6.056586 6.863736 4.187429 11.335446 6.923906 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334505 1.550799 0.000000 14 C 4.770538 2.548943 1.561376 0.000000 15 C 5.833724 3.914755 2.551585 1.533542 0.000000 16 C 5.428578 2.964204 2.519229 1.504764 2.480709 17 C 7.208621 4.782192 4.815581 3.914736 4.671655 18 C 6.614046 4.348087 4.261789 3.671086 4.357327 19 C 10.191534 8.873438 8.896765 8.913708 9.279570 20 C 7.281326 5.302252 5.264787 4.932398 5.493780 21 C 8.277415 6.342783 6.506349 6.140932 6.780667 22 C 9.124486 7.407576 7.565829 7.335734 7.895858 23 C 9.087022 7.585159 7.594548 7.532244 7.944905 24 C 8.185636 6.738276 6.562712 6.588088 6.884523 25 C 7.236339 5.551583 5.312924 5.228980 5.574969 26 C 3.240406 2.506114 1.523124 2.533790 3.003026 27 C 3.588894 3.563014 2.532740 3.624582 3.675317 28 C 4.245992 4.693987 3.802758 4.770295 4.680462 29 C 4.593834 5.048861 4.341791 5.120549 5.127302 30 C 4.321015 4.365820 3.838951 4.415236 4.667880 31 C 3.654606 3.092138 2.552577 3.115200 3.633715 32 H 3.127004 4.448756 5.181254 6.588323 7.550791 33 H 1.080609 2.864673 3.525265 4.844739 5.852340 34 H 4.228364 2.612874 1.929932 2.537003 3.130291 35 H 4.925143 2.758456 2.164594 1.092145 2.157139 36 H 8.140448 5.745138 5.875949 4.952005 5.669990 37 H 8.551706 6.507056 6.800620 6.305910 7.054916 38 H 9.971398 8.272084 8.529103 8.267975 8.875480 39 H 8.405876 7.187876 6.900335 7.063031 7.226908 40 H 6.670952 5.059680 4.591074 4.600673 4.800021 41 H 3.845447 3.805527 2.729191 3.872213 3.824281 42 H 5.420331 6.093612 5.424310 6.172688 6.096013 43 H 4.995647 5.041198 4.682366 5.083116 5.380572 44 H 2.757665 1.090408 2.183194 2.830081 4.241095 45 H 3.311296 1.089473 2.177592 2.737739 4.172818 46 H 5.962925 4.191640 2.756440 2.160423 1.090824 47 H 6.804444 4.716025 3.505986 2.174095 1.092176 48 H 5.817931 4.242219 2.819475 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227678 1.363744 0.000000 19 C 7.734143 6.611646 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228846 0.000000 21 C 4.717837 3.031810 2.501269 3.717829 1.398058 22 C 5.971167 4.407062 3.771528 2.452554 2.418331 23 C 6.316180 5.201799 4.266668 1.434707 2.794143 24 C 5.532164 4.934317 3.760148 2.454302 2.417465 25 C 4.150512 3.753984 2.484056 3.720370 1.397432 26 C 3.861536 6.242030 5.752547 10.273634 6.754817 27 C 4.881608 7.248106 6.571914 10.538452 7.387216 28 C 6.132602 8.535320 7.922270 11.879579 8.767533 29 C 6.571724 8.977688 8.550299 12.907360 9.545174 30 C 5.856536 8.192245 7.943523 12.700856 9.071468 31 C 4.511849 6.830033 6.585499 11.448780 7.735059 32 H 6.708746 7.883385 6.941344 8.596896 6.968232 33 H 5.715857 7.639401 7.176472 11.125295 7.994708 34 H 2.505677 4.245247 3.222522 7.079032 3.802278 35 H 2.120440 4.264707 4.329258 9.791341 5.697325 36 H 3.491109 1.079132 2.201897 6.600780 2.930566 37 H 4.823593 2.746425 2.724126 4.583340 2.156613 38 H 6.860746 5.074129 4.646182 2.668898 3.401941 39 H 6.173060 5.871997 4.629505 2.672213 3.400688 40 H 3.766193 4.018017 2.680112 4.594711 2.145605 41 H 4.912542 7.164013 6.314253 9.796403 6.944140 42 H 7.637149 10.045079 9.628278 13.928206 10.617637 43 H 6.489902 8.735808 8.628751 13.577597 9.831273 44 H 3.389192 5.145289 4.979016 9.790005 6.073080 45 H 2.551509 3.920325 3.492206 8.027707 4.408001 46 H 2.761951 4.796861 4.202248 8.596177 5.104606 47 H 2.690903 4.480866 4.406201 9.457266 5.600432 48 H 3.434349 5.704168 5.410986 10.255231 6.538565 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417882 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019434 9.055892 9.010491 7.906682 6.701298 27 C 8.710613 9.615785 9.373406 8.157544 7.076328 28 C 10.091474 10.999035 10.737177 9.503174 8.444356 29 C 10.829606 11.836194 11.702584 10.525973 9.386830 30 C 10.289412 11.394243 11.422276 10.340478 9.114419 31 C 8.930752 10.057807 10.142672 9.109402 7.852627 32 H 7.748533 8.151322 7.826885 7.044426 6.582887 33 H 9.020322 9.952661 9.971077 9.050966 8.020794 34 H 5.125638 6.001320 5.830367 4.707213 3.532690 35 H 6.794500 8.060671 8.386911 7.530284 6.158573 36 H 2.929815 4.248294 5.263257 5.269914 4.273330 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146708 1.083868 2.151700 3.398588 3.866357 39 H 3.864562 3.398808 2.151046 1.083880 2.146605 40 H 3.387749 3.865442 3.390615 2.142933 1.082932 41 H 8.287177 9.077894 8.702672 7.432995 6.453035 42 H 11.907898 12.903894 12.743003 11.547175 10.429430 43 H 10.999891 12.156946 12.270446 11.237310 9.979035 44 H 7.031630 8.173759 8.474202 7.697776 6.475981 45 H 5.349088 6.434987 6.719198 5.995928 4.816090 46 H 6.457714 7.444872 7.324608 6.168871 4.938858 47 H 6.796277 7.952867 8.107314 7.141782 5.829124 48 H 7.839944 8.942193 8.942977 7.832076 6.550495 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611087 5.565230 6.393841 7.183368 7.219592 33 H 3.042776 3.466359 3.851919 3.895607 3.512728 34 H 3.200701 3.615455 4.999272 5.878894 5.635984 35 H 2.748392 4.026713 4.977720 5.028599 4.074115 36 H 7.296506 8.323294 9.605077 10.016849 9.187274 37 H 8.320033 9.150104 10.514285 11.136933 10.472980 38 H 10.033035 10.637656 12.021243 12.827340 12.339112 39 H 8.129620 8.196815 9.492665 10.610088 10.565887 40 H 5.882769 6.142685 7.491826 8.486109 8.306138 41 H 2.144379 1.081201 2.145029 3.400279 3.866459 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166306 1.083303 44 H 2.716113 3.950516 4.873482 4.922900 3.996108 45 H 3.453902 4.477313 5.691409 6.104953 5.400439 46 H 3.319544 3.663752 4.763780 5.475628 5.252266 47 H 4.012873 4.735689 5.661602 5.993370 5.440161 48 H 2.672645 3.195701 3.950225 4.277153 3.896926 31 32 33 34 35 31 C 0.000000 32 H 6.483929 0.000000 33 H 3.058032 4.158280 0.000000 34 H 4.434145 4.814096 4.817064 0.000000 35 H 2.805572 7.113617 4.799777 3.531283 0.000000 36 H 7.828624 8.693506 8.580110 5.281680 5.211908 37 H 9.094960 8.248355 9.230118 5.663473 6.806629 38 H 10.988992 8.918158 10.804228 7.026537 8.930656 39 H 9.408738 7.054761 9.294727 4.979323 8.067559 40 H 7.100161 6.208466 7.413927 2.736046 5.613543 41 H 3.363486 5.185962 4.004699 3.177903 4.516095 42 H 3.384171 7.961040 4.658027 6.930641 6.036839 43 H 2.129966 8.021356 4.066510 6.552395 4.538960 44 H 2.769756 5.161919 2.731051 3.613368 2.597058 45 H 4.082219 4.579211 3.808976 2.518536 3.043965 46 H 4.256892 7.273128 6.134740 2.689277 3.057134 47 H 4.448001 8.510533 6.798324 3.945991 2.525972 48 H 3.098753 7.810728 5.670005 3.788984 2.475722 36 37 38 39 40 36 H 0.000000 37 H 2.316691 0.000000 38 H 4.714114 2.460133 0.000000 39 H 6.282428 4.948540 4.291517 0.000000 40 H 4.739771 4.288342 4.949277 2.474888 0.000000 41 H 8.239563 8.838580 10.122333 7.367844 5.472350 42 H 11.080175 12.219810 13.899468 11.591212 9.509619 43 H 9.681052 11.097966 13.068802 11.517183 9.215153 44 H 6.043351 7.053052 8.983053 8.205620 6.031909 45 H 4.831196 5.465782 7.258960 6.560845 4.499843 46 H 5.805999 6.889757 8.470743 6.395703 4.056889 47 H 5.370609 6.979083 8.883897 7.560715 5.167569 48 H 6.700200 8.116083 9.932197 8.098419 5.710680 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441462 5.919381 4.469393 0.000000 45 H 4.560385 7.160311 6.041323 1.774007 0.000000 46 H 3.499754 6.436982 6.087590 4.752845 4.375520 47 H 4.900833 6.914255 6.022178 4.939785 4.826474 48 H 3.547590 5.178790 4.598587 4.434787 4.737025 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338052 0.0735403 0.0655826 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1350467582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0939401931 Hartrees. 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-44707.chk" B after Tr= 0.000013 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000371 -0.000000048 2 9 -0.000000046 -0.000000296 -0.000000080 3 9 0.000000280 0.000000303 0.000000233 4 8 0.000000083 0.000000013 -0.000000075 5 7 -0.000000384 -0.000000419 0.000000284 6 7 0.000000127 -0.000000018 0.000000169 7 7 -0.000000033 -0.000000331 0.000000565 8 7 0.000000275 -0.000000006 -0.000000317 9 7 -0.000000233 0.000000131 -0.000000023 10 6 -0.000000416 0.000000700 0.000000327 11 6 -0.000000197 0.000000453 -0.000000047 12 6 -0.000000307 -0.000000041 -0.000000031 13 6 0.000000216 0.000000035 -0.000000041 14 6 0.000000137 0.000000014 -0.000000230 15 6 0.000000432 0.000000013 -0.000000088 16 6 0.000000078 -0.000000363 -0.000000044 17 6 -0.000000245 -0.000000225 -0.000000314 18 6 -0.000000408 -0.000000035 -0.000000247 19 6 -0.000000508 0.000000357 -0.000000000 20 6 -0.000000180 -0.000000173 0.000000155 21 6 -0.000000081 -0.000000484 0.000000079 22 6 0.000000020 -0.000000225 -0.000000229 23 6 -0.000000069 -0.000000093 0.000000204 24 6 0.000000026 -0.000000008 0.000000506 25 6 0.000000262 0.000000210 -0.000000029 26 6 0.000000165 0.000000154 0.000000275 27 6 0.000000253 0.000000100 0.000000011 28 6 0.000000351 0.000000258 0.000000062 29 6 0.000000211 0.000000129 0.000000079 30 6 0.000000231 0.000000022 -0.000000157 31 6 0.000000008 0.000000195 -0.000000017 32 1 -0.000000502 0.000000283 0.000000339 33 1 -0.000000398 0.000000247 -0.000000032 34 1 0.000000127 -0.000000114 0.000000122 35 1 -0.000000099 -0.000000091 -0.000000302 36 1 -0.000000137 -0.000000322 -0.000000409 37 1 -0.000000178 -0.000000283 -0.000000169 38 1 -0.000000267 -0.000000127 -0.000000225 39 1 -0.000000006 0.000000192 0.000000090 40 1 0.000000088 0.000000048 -0.000000107 41 1 0.000000269 0.000000183 0.000000136 42 1 0.000000301 0.000000194 0.000000085 43 1 0.000000108 0.000000004 -0.000000057 44 1 -0.000000248 -0.000000004 -0.000000071 45 1 -0.000000195 -0.000000021 0.000000136 46 1 0.000000375 -0.000000037 -0.000000113 47 1 0.000000316 -0.000000127 -0.000000214 48 1 0.000000344 -0.000000024 -0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000700 RMS 0.000000232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000643 RMS 0.000000123 Search for a local minimum. Step number 72 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 DE= -3.46D-11 DEPred=-3.21D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00000 0.00017 0.00080 0.00171 0.00275 Eigenvalues --- 0.00485 0.00641 0.01082 0.01200 0.01495 Eigenvalues --- 0.01712 0.01767 0.01810 0.01917 0.01980 Eigenvalues --- 0.02036 0.02115 0.02161 0.02173 0.02183 Eigenvalues --- 0.02197 0.02218 0.02241 0.02252 0.02261 Eigenvalues --- 0.02290 0.02295 0.02330 0.02377 0.02487 Eigenvalues --- 0.02609 0.02853 0.02978 0.03718 0.04260 Eigenvalues --- 0.04284 0.04732 0.05042 0.05334 0.05484 Eigenvalues --- 0.05607 0.05702 0.05871 0.06578 0.06956 Eigenvalues --- 0.07229 0.07531 0.07889 0.09366 0.11504 Eigenvalues --- 0.12682 0.13345 0.13566 0.15008 0.15346 Eigenvalues --- 0.15430 0.15541 0.15750 0.15877 0.15948 Eigenvalues --- 0.15995 0.16010 0.16020 0.16070 0.16336 Eigenvalues --- 0.18170 0.18440 0.18771 0.20180 0.20793 Eigenvalues --- 0.21138 0.21956 0.22299 0.22638 0.22907 Eigenvalues --- 0.23502 0.23717 0.23798 0.24218 0.24611 Eigenvalues --- 0.24905 0.24939 0.25130 0.25590 0.25718 Eigenvalues --- 0.26321 0.27874 0.28934 0.29817 0.30925 Eigenvalues --- 0.31290 0.32106 0.32439 0.34079 0.34299 Eigenvalues --- 0.34507 0.34742 0.34945 0.35013 0.35148 Eigenvalues --- 0.35494 0.35513 0.35595 0.35664 0.35842 Eigenvalues --- 0.35906 0.35940 0.36012 0.36405 0.36951 Eigenvalues --- 0.37518 0.38162 0.39741 0.41770 0.42073 Eigenvalues --- 0.42986 0.43371 0.44282 0.45212 0.45653 Eigenvalues --- 0.45977 0.46094 0.46918 0.47508 0.47552 Eigenvalues --- 0.48515 0.48948 0.49322 0.50730 0.51148 Eigenvalues --- 0.52466 0.53086 0.54711 0.56646 0.57425 Eigenvalues --- 0.63934 0.66121 1.30362 Eigenvalue 1 is 1.32D-10 Eigenvector: D75 D76 D73 D74 D41 1 -0.29387 -0.28979 -0.26118 -0.25711 0.20060 D39 D18 D47 D19 D45 1 0.19045 0.18744 0.18650 0.18168 0.17635 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.74830608D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.20644. Iteration 1 RMS(Cart)= 0.00009088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.25236 -0.00000 -0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R4 2.53436 -0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 0.00000 0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55414 0.00000 0.00000 0.00001 0.00001 2.55415 R8 2.54570 0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 -0.00000 -0.00000 0.00000 0.00000 2.72666 R10 2.48936 -0.00000 -0.00000 -0.00000 -0.00000 2.48936 R11 2.56827 -0.00000 -0.00000 -0.00001 -0.00001 2.56826 R12 2.48546 0.00000 0.00000 0.00001 0.00001 2.48547 R13 2.45421 -0.00000 -0.00000 -0.00000 -0.00000 2.45420 R14 2.60921 0.00000 0.00000 0.00001 0.00001 2.60922 R15 2.18567 -0.00000 -0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R17 2.04205 0.00000 0.00000 0.00001 0.00001 2.04206 R18 2.93059 -0.00000 -0.00000 0.00000 0.00000 2.93059 R19 2.06057 0.00000 0.00000 0.00000 0.00000 2.06058 R20 2.05881 0.00000 0.00000 -0.00000 -0.00000 2.05880 R21 2.95057 -0.00000 -0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 -0.00000 -0.00000 -0.00000 -0.00000 2.87828 R23 2.89797 -0.00000 -0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 -0.00000 0.00000 -0.00001 -0.00001 2.84358 R25 2.06385 0.00000 0.00000 -0.00000 -0.00000 2.06385 R26 2.06136 0.00000 -0.00000 0.00000 0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 0.00000 0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 0.00000 0.00000 2.06258 R29 2.57710 0.00000 -0.00000 0.00000 0.00000 2.57710 R30 2.03926 -0.00000 -0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 0.00000 0.00000 0.00001 0.00001 2.78287 R32 2.71120 -0.00000 -0.00000 -0.00001 -0.00001 2.71120 R33 2.64195 -0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 0.00000 -0.00000 0.00001 0.00001 2.64077 R35 2.61441 -0.00000 -0.00000 -0.00000 -0.00000 2.61440 R36 2.04903 -0.00000 -0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 -0.00000 0.00000 0.00000 2.63929 R40 2.61617 0.00000 -0.00000 0.00001 0.00001 2.61617 R41 2.04824 -0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 0.00000 0.00000 0.00000 0.00000 2.04645 R43 2.62958 0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63054 0.00000 0.00000 0.00000 0.00000 2.63054 R45 2.61577 0.00000 -0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 0.00000 -0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 -0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 0.00000 -0.00000 0.00000 0.00000 1.55984 A2 1.87129 0.00000 -0.00000 0.00001 0.00001 1.87130 A3 1.91139 -0.00000 -0.00000 -0.00001 -0.00001 1.91138 A4 2.10248 0.00000 0.00000 -0.00000 -0.00000 2.10248 A5 2.26616 -0.00000 0.00000 0.00000 0.00000 2.26616 A6 1.78736 -0.00000 0.00000 0.00000 0.00000 1.78736 A7 1.78766 0.00000 0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 -0.00000 -0.00000 0.00000 0.00000 1.96260 A9 2.00995 0.00000 0.00000 0.00000 0.00000 2.00995 A10 2.12365 -0.00000 -0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 -0.00000 -0.00000 -0.00000 -0.00000 2.14956 A12 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92836 A13 2.14303 0.00000 -0.00000 0.00000 0.00000 2.14303 A14 2.21180 0.00000 0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 -0.00000 -0.00000 0.00001 0.00001 1.95292 A16 1.91093 0.00000 0.00000 0.00002 0.00002 1.91095 A17 1.85398 0.00000 -0.00000 -0.00002 -0.00002 1.85396 A18 1.92479 0.00000 0.00000 0.00001 0.00001 1.92480 A19 1.91805 0.00000 0.00000 -0.00002 -0.00002 1.91804 A20 1.90135 -0.00000 0.00000 -0.00000 -0.00000 1.90135 A21 1.91807 0.00000 0.00000 -0.00001 -0.00001 1.91806 A22 1.92542 -0.00000 0.00000 -0.00001 -0.00001 1.92542 A23 1.86601 0.00000 0.00000 0.00001 0.00001 1.86603 A24 1.91940 0.00000 -0.00000 0.00000 0.00000 1.91941 A25 1.90637 -0.00000 -0.00000 0.00001 0.00001 1.90638 A26 1.92782 0.00000 0.00000 -0.00001 -0.00001 1.92781 A27 1.93838 -0.00000 -0.00000 0.00000 0.00000 1.93838 A28 1.92829 0.00000 -0.00000 -0.00001 -0.00001 1.92828 A29 1.88523 0.00000 0.00000 0.00000 0.00000 1.88523 A30 1.91050 0.00000 0.00000 0.00000 0.00000 1.91051 A31 1.90815 0.00000 -0.00000 0.00000 0.00000 1.90815 A32 1.89248 -0.00000 0.00000 -0.00000 -0.00000 1.89248 A33 1.91398 0.00000 0.00000 -0.00000 -0.00000 1.91398 A34 1.93145 -0.00000 -0.00000 0.00001 0.00001 1.93146 A35 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.92999 A36 1.90149 0.00000 0.00000 -0.00000 -0.00000 1.90149 A37 1.89358 0.00000 0.00000 -0.00000 0.00000 1.89358 A38 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A39 1.98376 0.00000 0.00000 -0.00000 -0.00000 1.98376 A40 2.13780 0.00000 0.00000 -0.00000 -0.00000 2.13780 A41 2.16148 -0.00000 -0.00000 0.00000 0.00000 2.16149 A42 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A43 2.11514 -0.00000 -0.00000 -0.00000 -0.00000 2.11514 A44 2.23918 0.00000 0.00000 0.00000 0.00000 2.23918 A45 1.98987 0.00000 0.00000 -0.00001 -0.00001 1.98987 A46 2.08302 -0.00000 -0.00000 -0.00000 -0.00000 2.08302 A47 2.21023 0.00000 0.00000 0.00001 0.00001 2.21024 A48 2.11537 0.00000 0.00000 0.00000 0.00000 2.11538 A49 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A50 2.07588 -0.00000 -0.00000 -0.00000 -0.00000 2.07588 A51 2.10804 0.00000 0.00000 0.00000 0.00000 2.10804 A52 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A53 2.07874 -0.00000 -0.00000 -0.00000 -0.00000 2.07874 A54 2.09142 0.00000 0.00000 0.00000 0.00000 2.09142 A55 2.10213 -0.00000 -0.00000 -0.00000 -0.00000 2.10213 A56 2.08959 -0.00000 0.00000 0.00000 0.00000 2.08960 A57 2.09402 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A58 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09751 A59 2.09166 0.00000 -0.00000 0.00000 0.00000 2.09166 A60 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A61 2.08973 0.00000 0.00000 0.00000 0.00000 2.08974 A62 2.10055 -0.00000 -0.00000 -0.00000 -0.00000 2.10055 A63 2.10640 -0.00000 0.00000 -0.00000 -0.00000 2.10640 A64 2.08099 0.00000 0.00000 0.00000 0.00000 2.08100 A65 2.09578 0.00000 -0.00000 0.00000 0.00000 2.09578 A66 2.10508 0.00000 0.00000 0.00000 0.00000 2.10508 A67 2.13234 -0.00000 -0.00000 -0.00000 -0.00000 2.13234 A68 2.04530 0.00000 -0.00000 0.00000 0.00000 2.04530 A69 2.09118 -0.00000 -0.00000 -0.00000 -0.00000 2.09118 A70 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10194 0.00000 -0.00000 -0.00000 -0.00000 2.10194 A72 2.07174 -0.00000 -0.00000 -0.00000 -0.00000 2.07174 A73 2.07411 0.00000 0.00000 -0.00000 0.00000 2.07411 A74 2.13734 0.00000 0.00000 0.00000 0.00000 2.13734 A75 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 A76 2.09257 -0.00000 -0.00000 -0.00000 -0.00000 2.09257 A77 2.12621 -0.00000 0.00000 -0.00000 -0.00000 2.12621 A78 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A79 2.12719 0.00000 0.00000 0.00000 0.00000 2.12719 A80 2.07795 -0.00000 -0.00000 0.00000 0.00000 2.07795 A81 2.07980 -0.00000 -0.00000 -0.00000 -0.00000 2.07979 A82 2.05327 0.00000 0.00000 0.00000 0.00000 2.05327 A83 2.15009 -0.00000 0.00000 0.00000 0.00000 2.15009 A84 3.13950 0.00000 0.00000 -0.00002 -0.00002 3.13948 A85 3.14453 0.00000 0.00000 -0.00001 -0.00001 3.14452 D1 -0.00088 -0.00000 -0.00000 -0.00002 -0.00002 -0.00089 D2 3.12333 -0.00000 0.00000 -0.00002 -0.00002 3.12330 D3 0.00786 0.00000 -0.00000 0.00000 0.00000 0.00786 D4 -3.11158 0.00000 0.00000 0.00000 0.00000 -3.11157 D5 1.15827 0.00000 -0.00000 0.00002 0.00002 1.15829 D6 -0.96102 0.00000 -0.00000 0.00003 0.00003 -0.96099 D7 -3.05788 0.00000 -0.00000 0.00003 0.00003 -3.05784 D8 0.00897 0.00000 -0.00000 0.00000 0.00000 0.00897 D9 3.07335 0.00000 0.00000 -0.00004 -0.00004 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0.00000 -0.00001 -0.00001 3.14121 D119 -3.14016 -0.00000 -0.00000 0.00001 0.00001 -3.14014 D120 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D121 3.13450 0.00000 0.00000 -0.00003 -0.00003 3.13447 D122 0.00165 0.00000 0.00000 -0.00001 -0.00001 0.00164 D123 -0.00727 0.00000 0.00000 -0.00001 -0.00001 -0.00729 D124 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14011 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000373 0.000006 NO RMS Displacement 0.000091 0.000004 NO Predicted change in Energy=-2.497521D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003783 7.876262 6.631006 2 9 0 -2.037036 10.798998 2.859958 3 9 0 2.342113 9.517074 -0.057444 4 8 0 1.068377 8.394061 4.422508 5 7 0 1.132477 11.116158 5.112636 6 7 0 2.111543 10.809801 5.992630 7 7 0 2.806442 12.409910 4.556823 8 7 0 -0.505587 7.375513 6.475027 9 7 0 3.790047 4.382761 12.017764 10 6 0 3.088044 11.611664 5.620101 11 6 0 1.571741 12.064819 4.263023 12 6 0 -0.112588 10.386999 5.120470 13 6 0 -0.073935 9.166409 4.164622 14 6 0 -1.363350 8.305020 4.347121 15 6 0 -1.347282 7.085159 3.417914 16 6 0 -1.492553 7.846410 5.774455 17 6 0 -2.215708 7.206202 8.006525 18 6 0 -0.890200 7.012991 7.750604 19 6 0 3.003386 4.831917 11.298624 20 6 0 0.112429 6.461162 8.677350 21 6 0 -0.129336 6.399266 10.052955 22 6 0 0.812329 5.864543 10.913980 23 6 0 2.024351 5.386539 10.408533 24 6 0 2.280311 5.453701 9.037177 25 6 0 1.330441 5.987082 8.182856 26 6 0 0.038743 9.658121 2.727463 27 6 0 1.154996 9.346368 1.957335 28 6 0 1.257150 9.832140 0.665197 29 6 0 0.283206 10.631381 0.093082 30 6 0 -0.835645 10.950759 0.852006 31 6 0 -0.934598 10.461764 2.140530 32 1 0 4.037244 11.627533 6.136047 33 1 0 0.962487 12.462153 3.463862 34 1 0 0.964470 8.014238 5.313040 35 1 0 -2.224956 8.931488 4.106392 36 1 0 -2.763588 6.975035 8.907032 37 1 0 -1.054978 6.790059 10.460598 38 1 0 0.620365 5.821926 11.979860 39 1 0 3.222487 5.085889 8.647541 40 1 0 1.524289 6.036363 7.118553 41 1 0 1.941969 8.734677 2.376261 42 1 0 0.407263 10.991320 -0.920775 43 1 0 -1.632896 11.572155 0.462385 44 1 0 -0.928088 11.056646 4.845649 45 1 0 -0.261751 10.050362 6.145836 46 1 0 -0.449675 6.493880 3.603892 47 1 0 -2.225903 6.459207 3.588381 48 1 0 -1.344624 7.399125 2.372577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.868037 0.000000 3 F 8.718155 5.415857 0.000000 4 O 4.661338 4.227159 4.790984 0.000000 5 N 5.469096 3.901405 5.545270 2.808949 0.000000 6 N 5.931251 5.198506 6.190937 3.064193 1.351597 7 N 7.656037 5.379002 5.465854 4.377893 2.187437 8 N 2.552658 5.209060 7.441025 2.779863 4.304856 9 N 9.347611 12.609060 13.201073 9.010323 10.004104 10 C 7.217029 5.877522 6.097396 3.983246 2.080214 11 C 6.639788 4.073595 5.074536 3.708541 1.347128 12 C 4.116373 2.997191 5.795957 2.419428 1.442886 13 C 4.041230 2.867274 4.877099 1.402820 2.481064 14 C 2.844466 2.980844 5.882153 2.434525 3.836360 15 C 3.700515 3.818334 5.621739 2.925379 5.026952 16 C 1.737351 4.184320 7.176826 2.947210 4.245001 17 C 1.721074 6.279113 9.546803 5.004139 5.905310 18 C 2.542827 6.290270 8.813847 4.101171 5.280726 19 C 8.193947 11.498826 12.302368 7.982112 9.014346 20 C 3.987582 7.568294 9.518756 4.770075 5.951191 21 C 4.706771 8.645008 10.865034 6.092262 6.946077 22 C 6.078946 9.865850 11.664191 6.971601 7.831828 23 C 6.763916 10.137582 11.256063 6.766947 7.853056 24 C 6.291273 9.239574 9.961273 5.604434 6.984480 25 C 4.976217 7.926392 9.021467 4.472410 5.981042 26 C 5.260193 2.372344 3.616783 2.351844 3.001862 27 C 6.426497 3.621316 2.344722 2.644139 3.617816 28 C 7.587614 4.074733 1.341127 4.027541 4.630762 29 C 7.819171 3.614861 2.345940 4.936195 5.113922 30 C 6.895665 2.344834 3.602874 4.786491 4.696151 31 C 5.579491 1.358924 4.057137 3.673517 3.678919 32 H 7.993314 6.950979 6.759204 4.712295 3.121946 33 H 6.840504 3.482518 4.793376 4.180859 2.135194 34 H 4.183671 4.773001 5.744434 0.973710 3.112924 35 H 2.844952 2.253110 6.207943 3.351835 4.130092 36 H 2.459715 7.191500 10.625063 6.067005 6.835617 37 H 4.432094 8.649033 11.384465 6.598484 7.218087 38 H 6.779748 10.724068 12.708864 7.995634 8.686191 39 H 7.114705 9.684953 9.807509 5.782309 7.295741 40 H 4.911861 7.314463 8.017426 3.610438 5.475540 41 H 6.580288 4.508644 2.587505 2.250846 3.716783 42 H 8.852583 4.506166 2.581160 5.977750 6.078123 43 H 7.320577 2.551364 4.504917 5.751499 5.429554 44 H 4.196529 2.288912 6.091372 3.354740 2.078641 45 H 3.532823 3.809080 6.748717 2.735404 2.036490 46 H 4.194982 4.648354 5.508099 2.566184 5.113214 47 H 3.445390 4.404549 6.596162 3.910461 5.940476 48 H 4.595072 3.503728 4.897217 3.318838 5.240256 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344700 6.324096 0.000000 9 N 8.968080 11.003101 7.624367 0.000000 10 C 1.317314 1.359065 5.620503 9.678839 0.000000 11 C 2.204086 1.315253 5.585504 11.138712 2.084750 12 C 2.426146 3.595914 3.325406 9.942540 3.463161 13 C 3.289174 4.355535 2.954929 9.974241 4.253916 14 C 4.588738 5.855020 2.475424 10.038943 5.689401 15 C 5.697859 6.848613 3.184132 10.375573 6.709023 16 C 4.671060 6.386667 1.298709 8.881532 5.931512 17 C 5.980535 8.012553 2.301883 7.754414 7.296088 18 C 5.149437 7.279569 1.380742 6.857949 6.443078 19 C 8.042640 10.144784 6.484587 1.156606 8.844080 20 C 5.487700 7.721661 2.463374 5.385441 6.687954 21 C 6.400047 8.657603 3.727760 4.825798 7.561139 22 C 7.096705 9.339794 4.870753 3.504400 8.138392 23 C 6.994253 9.175070 5.082231 2.591308 7.925446 24 C 6.163243 8.290913 4.244904 3.508576 7.088678 25 C 5.354049 7.521929 2.866256 4.830116 6.425948 26 C 4.035366 4.310342 4.421632 11.323046 4.634859 27 C 4.397752 4.343949 5.201091 11.523589 4.720603 28 C 5.483370 4.918328 6.549532 12.844923 5.574043 29 C 6.178942 5.427234 7.207780 13.911909 6.275031 30 C 5.927209 5.396257 6.671558 13.755354 6.210223 31 C 4.923290 4.860979 5.338245 12.523429 5.441630 32 H 2.097040 2.149636 6.231524 9.335010 1.080478 33 H 3.231913 2.144169 6.090670 12.101276 3.144946 34 H 3.097223 4.825624 1.979710 8.131717 4.188714 35 H 5.088337 6.133291 3.314772 10.929820 6.140246 36 H 6.853180 8.915571 3.342694 7.703679 8.157441 37 H 6.793226 9.019304 4.065633 5.629752 7.990176 38 H 7.934068 10.162772 5.829630 3.481309 8.947460 39 H 6.406709 8.399306 4.884745 3.489257 7.195082 40 H 4.939462 6.987738 2.515522 5.645380 5.981193 41 H 4.172891 4.359988 4.963641 10.738395 4.484756 42 H 7.122688 6.145936 8.282828 14.917173 7.096089 43 H 6.722025 6.097047 7.418524 14.649999 6.992201 44 H 3.258198 3.982644 4.047730 10.873857 4.127607 45 H 2.496546 4.184045 2.706038 9.111438 3.732986 46 H 5.558154 6.819807 3.003967 9.655325 6.540050 47 H 6.597084 7.853230 3.483077 10.562091 7.675528 48 H 6.056615 6.863689 4.187437 11.335471 6.923903 11 12 13 14 15 11 C 0.000000 12 C 2.527303 0.000000 13 C 3.334474 1.550800 0.000000 14 C 4.770527 2.548943 1.561374 0.000000 15 C 5.833689 3.914756 2.551586 1.533541 0.000000 16 C 5.428564 2.964219 2.519214 1.504759 2.480705 17 C 7.208657 4.782248 4.815581 3.914735 4.671635 18 C 6.614026 4.348128 4.261780 3.671091 4.357332 19 C 10.191377 8.873434 8.896725 8.913710 9.279602 20 C 7.281267 5.302286 5.264771 4.932405 5.493797 21 C 8.277407 6.342847 6.506352 6.140947 6.780680 22 C 9.124437 7.407620 7.565819 7.335744 7.895874 23 C 9.086890 7.585165 7.594514 7.532248 7.944934 24 C 8.185445 6.738249 6.562658 6.588089 6.884563 25 C 7.236174 5.551560 5.312871 5.228978 5.575002 26 C 3.240405 2.506121 1.523122 2.533780 3.002986 27 C 3.588851 3.563019 2.532740 3.624576 3.675289 28 C 4.245960 4.693986 3.802756 4.770291 4.680429 29 C 4.593853 5.048862 4.341789 5.120542 5.127249 30 C 4.321074 4.365824 3.838949 4.415228 4.667818 31 C 3.654655 3.092140 2.552574 3.115192 3.633659 32 H 3.127002 4.448756 5.181258 6.588305 7.550797 33 H 1.080612 2.864681 3.525218 4.844731 5.852283 34 H 4.228300 2.612878 1.929935 2.536987 3.130318 35 H 4.925160 2.758434 2.164594 1.092143 2.157139 36 H 8.140504 5.745203 5.875952 4.952001 5.669962 37 H 8.551765 6.507154 6.800648 6.305934 7.054923 38 H 9.971379 8.272143 8.529101 8.267985 8.875490 39 H 8.405619 7.187818 6.900261 7.063025 7.226954 40 H 6.670727 5.059619 4.590994 4.600664 4.800065 41 H 3.845359 3.805529 2.729193 3.872213 3.824280 42 H 5.420348 6.093611 5.424308 6.172683 6.095961 43 H 4.995725 5.041199 4.682364 5.083110 5.380508 44 H 2.757719 1.090410 2.183202 2.830093 4.241092 45 H 3.311301 1.089472 2.177581 2.737721 4.172813 46 H 5.962880 4.191660 2.756449 2.160421 1.090824 47 H 6.804420 4.716030 3.505989 2.174099 1.092176 48 H 5.817875 4.242195 2.819462 2.172515 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432068 0.000000 18 C 2.227685 1.363744 0.000000 19 C 7.734150 6.611663 5.701363 0.000000 20 C 3.594674 2.534820 1.472630 4.228847 0.000000 21 C 4.717854 3.031826 2.501278 3.717825 1.398060 22 C 5.971180 4.407079 3.771536 2.452549 2.418331 23 C 6.316190 5.201818 4.266677 1.434705 2.794146 24 C 5.532171 4.934338 3.760159 2.454301 2.417470 25 C 4.150517 3.754000 2.484065 3.720371 1.397436 26 C 3.861518 6.242031 5.752529 10.273566 6.754786 27 C 4.881577 7.248080 6.571868 10.538335 7.387149 28 C 6.132577 8.535302 7.922228 11.879450 8.767467 29 C 6.571711 8.977695 8.550279 12.907259 9.545132 30 C 5.856537 8.192279 7.943529 12.700796 9.071458 31 C 4.511852 6.830068 6.585510 11.448737 7.735057 32 H 6.708673 7.883290 6.941217 8.596596 6.968055 33 H 5.715868 7.639485 7.176487 11.125163 7.994682 34 H 2.505600 4.245152 3.222424 7.078952 3.802184 35 H 2.120435 4.264708 4.329259 9.791335 5.697327 36 H 3.491112 1.079131 2.201897 6.600807 2.930579 37 H 4.823618 2.746442 2.724136 4.583331 2.156615 38 H 6.860758 5.074142 4.646186 2.668892 3.401939 39 H 6.173062 5.872017 4.629515 2.672218 3.400694 40 H 3.766193 4.018034 2.680121 4.594715 2.145612 41 H 4.912502 7.163964 6.314186 9.796259 6.944048 42 H 7.637138 10.045088 9.628257 13.928095 10.617593 43 H 6.489913 8.735861 8.628773 13.577555 9.831281 44 H 3.389236 5.145389 4.979091 9.790027 6.073145 45 H 2.551510 3.920377 3.492256 8.027734 4.408054 46 H 2.761933 4.796817 4.202233 8.596200 5.104606 47 H 2.690921 4.480860 4.406232 9.457345 5.600483 48 H 3.434344 5.704154 5.410986 10.255245 6.538573 21 22 23 24 25 21 C 0.000000 22 C 1.383483 0.000000 23 C 2.406329 1.397484 0.000000 24 C 2.780701 2.417881 1.396654 0.000000 25 C 2.407928 2.782533 2.407447 1.384418 0.000000 26 C 8.019427 9.055866 9.010432 7.906596 6.701218 27 C 8.710567 9.615717 9.373301 8.157411 7.076207 28 C 10.091430 10.998965 10.737064 9.503033 8.444231 29 C 10.829592 11.836154 11.702499 10.525856 9.386728 30 C 10.289433 11.394241 11.422230 10.340400 9.114351 31 C 8.930779 10.057813 10.142641 9.109340 7.852572 32 H 7.748376 8.151120 7.826613 7.044117 6.582621 33 H 9.020355 9.952650 9.970973 9.050795 8.020651 34 H 5.125557 6.001238 5.830282 4.707121 3.532583 35 H 6.794511 8.060676 8.386909 7.530277 6.158566 36 H 2.929835 4.248319 5.263286 5.269944 4.273354 37 H 1.084299 2.132831 3.384501 3.864729 3.394570 38 H 2.146703 1.083867 2.151698 3.398586 3.866357 39 H 3.864565 3.398809 2.151049 1.083881 2.146606 40 H 3.387756 3.865446 3.390619 2.142938 1.082934 41 H 8.287103 9.077796 8.702540 7.432838 6.452890 42 H 11.907882 12.903850 12.742910 11.547050 10.429322 43 H 10.999933 12.156965 12.270419 11.237248 9.978983 44 H 7.031730 8.173838 8.474237 7.697774 6.475986 45 H 5.349170 6.435054 6.719233 5.995934 4.816095 46 H 6.457707 7.444871 7.324626 6.168904 4.938883 47 H 6.796316 7.952916 8.107388 7.141875 5.829209 48 H 7.839952 8.942200 8.942990 7.832095 6.550509 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426256 1.383716 0.000000 30 C 2.439838 2.785404 2.380336 1.389171 0.000000 31 C 1.392022 2.375726 2.716025 2.388275 1.381739 32 H 5.611152 5.565312 6.393947 7.183492 7.219707 33 H 3.042726 3.466237 3.851795 3.895550 3.512747 34 H 3.200708 3.615471 4.999287 5.878905 5.635992 35 H 2.748413 4.026741 4.977756 5.028635 4.074147 36 H 7.296511 8.323269 9.605062 10.016862 9.187317 37 H 8.320059 9.150092 10.514279 11.136960 10.473041 38 H 10.033021 10.637600 12.021185 12.827316 12.339126 39 H 8.129505 8.196649 9.492484 10.609931 10.565771 40 H 5.882657 6.142531 7.491668 8.485973 8.306034 41 H 2.144379 1.081199 2.145027 3.400278 3.866461 42 H 3.901650 3.398307 2.140401 1.082983 2.165460 43 H 3.404187 3.867990 3.379520 2.166308 1.083304 44 H 2.716126 3.950525 4.873485 4.922903 3.996116 45 H 3.453899 4.477312 5.691404 6.104948 5.400436 46 H 3.319503 3.663715 4.763733 5.475565 5.252202 47 H 4.012836 4.735661 5.661566 5.993311 5.440092 48 H 2.672585 3.195666 3.950181 4.277079 3.896832 31 32 33 34 35 31 C 0.000000 32 H 6.484010 0.000000 33 H 3.058055 4.158279 0.000000 34 H 4.434148 4.814060 4.816992 0.000000 35 H 2.805598 7.113599 4.799815 3.531258 0.000000 36 H 7.828667 8.693412 8.580221 5.281585 5.211907 37 H 9.095023 8.248249 9.230229 5.663403 6.806651 38 H 10.989014 8.917975 10.804253 7.026459 8.930662 39 H 9.408644 7.054399 9.294482 4.979233 8.067546 40 H 7.100072 6.208176 7.413715 2.735921 5.613529 41 H 3.363486 5.186018 4.004540 3.177925 4.516121 42 H 3.384171 7.961172 4.657969 6.930653 6.036878 43 H 2.129967 8.021471 4.066569 6.552400 4.538992 44 H 2.769764 5.161933 2.731127 3.613375 2.597049 45 H 4.082212 4.579183 3.808999 2.518525 3.043909 46 H 4.256839 7.273145 6.134663 2.689327 3.057133 47 H 4.447943 8.510534 6.798286 3.946017 2.525967 48 H 3.098665 7.810738 5.669913 3.789011 2.475730 36 37 38 39 40 36 H 0.000000 37 H 2.316708 0.000000 38 H 4.714135 2.460125 0.000000 39 H 6.282460 4.948543 4.291519 0.000000 40 H 4.739795 4.288350 4.949279 2.474889 0.000000 41 H 8.239513 8.838537 10.122246 7.367654 5.472174 42 H 11.080191 12.219837 13.899440 11.591043 9.509477 43 H 9.681118 11.098050 13.068839 11.517082 9.215064 44 H 6.043463 7.053193 8.983149 8.205583 6.031873 45 H 4.831256 5.465890 7.259038 6.560826 4.499813 46 H 5.805945 6.889741 8.470734 6.395749 4.056932 47 H 5.370590 6.979105 8.883934 7.560823 5.167674 48 H 6.700180 8.116091 9.932201 8.098440 5.710698 41 42 43 44 45 41 H 0.000000 42 H 4.279978 0.000000 43 H 4.949128 2.532341 0.000000 44 H 4.441468 5.919381 4.469397 0.000000 45 H 4.560384 7.160306 6.041317 1.774007 0.000000 46 H 3.499744 6.436919 6.087525 4.752859 4.375541 47 H 4.900832 6.914195 6.022105 4.939786 4.826475 48 H 3.547591 5.178720 4.598491 4.434754 4.736999 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771518 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338018 0.0735415 0.0655832 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1388125125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0977058526 Hartrees. 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-44707.chk" B after Tr= 0.000022 -0.000021 0.000028 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.69D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001166 -0.000000416 -0.000001549 2 9 -0.000000475 -0.000001474 -0.000000833 3 9 0.000000881 0.000000291 -0.000000227 4 8 0.000003135 0.000000828 -0.000005449 5 7 0.000003039 0.000001719 -0.000002264 6 7 -0.000002308 -0.000001154 -0.000000322 7 7 -0.000005138 0.000000664 -0.000000703 8 7 -0.000001669 -0.000005723 0.000005689 9 7 0.000001717 -0.000001222 0.000000778 10 6 0.000000219 -0.000000563 0.000001874 11 6 0.000000314 0.000000487 -0.000002131 12 6 -0.000001703 -0.000000666 0.000002953 13 6 0.000000499 -0.000000440 0.000000171 14 6 0.000001251 0.000001217 0.000000470 15 6 0.000000634 -0.000000523 -0.000000768 16 6 -0.000002754 -0.000000771 0.000004400 17 6 0.000002204 -0.000001350 -0.000000582 18 6 0.000002975 0.000002661 -0.000002204 19 6 -0.000001202 0.000001129 0.000001078 20 6 0.000001416 0.000001259 -0.000002337 21 6 -0.000000727 -0.000000321 -0.000003007 22 6 -0.000000187 0.000000186 0.000000696 23 6 0.000000106 -0.000000274 -0.000002377 24 6 -0.000001854 0.000000655 -0.000001851 25 6 -0.000001545 0.000000345 0.000001433 26 6 0.000002192 0.000002391 0.000000227 27 6 -0.000000532 0.000001245 0.000000470 28 6 -0.000000876 -0.000000568 -0.000000257 29 6 0.000000611 0.000000352 -0.000000024 30 6 0.000000415 0.000000160 0.000001435 31 6 0.000000446 0.000001066 -0.000000024 32 1 0.000000331 0.000000088 0.000000692 33 1 0.000000709 -0.000000585 0.000001715 34 1 -0.000000402 -0.000000049 0.000000457 35 1 -0.000001083 0.000000749 -0.000001264 36 1 -0.000000382 -0.000000529 0.000000412 37 1 -0.000001027 -0.000000193 -0.000000212 38 1 -0.000000131 -0.000000236 0.000000574 39 1 -0.000000517 0.000000449 0.000000665 40 1 -0.000000310 -0.000000246 0.000001711 41 1 0.000000635 -0.000000598 0.000000612 42 1 0.000000245 -0.000000038 -0.000000099 43 1 0.000000289 -0.000000293 -0.000000073 44 1 0.000001835 0.000000240 -0.000000462 45 1 -0.000001301 0.000000236 0.000000599 46 1 0.000000528 0.000000086 -0.000000256 47 1 0.000000635 0.000000391 0.000000131 48 1 0.000000026 -0.000000665 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005723 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005799 RMS 0.000001165 Search for a local minimum. Step number 73 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 DE= 1.02D-09 DEPred=-2.50D-11 R=-4.09D+01 Trust test=-4.09D+01 RLast= 3.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00000 0.00070 0.00116 0.00224 0.00270 Eigenvalues --- 0.00443 0.00543 0.00874 0.01071 0.01369 Eigenvalues --- 0.01629 0.01739 0.01827 0.01876 0.01967 Eigenvalues --- 0.01989 0.02121 0.02137 0.02176 0.02181 Eigenvalues --- 0.02197 0.02228 0.02238 0.02245 0.02256 Eigenvalues --- 0.02267 0.02291 0.02310 0.02331 0.02429 Eigenvalues --- 0.02531 0.02798 0.02994 0.03652 0.04283 Eigenvalues --- 0.04752 0.04971 0.05282 0.05439 0.05510 Eigenvalues --- 0.05563 0.05685 0.06141 0.06396 0.06871 Eigenvalues --- 0.07623 0.07902 0.08088 0.09395 0.11575 Eigenvalues --- 0.12625 0.12768 0.14252 0.15003 0.15307 Eigenvalues --- 0.15483 0.15750 0.15871 0.15932 0.15967 Eigenvalues --- 0.16009 0.16016 0.16029 0.16131 0.16464 Eigenvalues --- 0.18051 0.18233 0.19749 0.19831 0.20917 Eigenvalues --- 0.21628 0.21860 0.22309 0.22531 0.22944 Eigenvalues --- 0.23173 0.23483 0.23637 0.23853 0.24445 Eigenvalues --- 0.24861 0.25110 0.25396 0.25605 0.25891 Eigenvalues --- 0.26999 0.27747 0.28956 0.29935 0.30784 Eigenvalues --- 0.31670 0.32829 0.33679 0.34218 0.34467 Eigenvalues --- 0.34710 0.34742 0.34924 0.35043 0.35352 Eigenvalues --- 0.35510 0.35580 0.35625 0.35643 0.35710 Eigenvalues --- 0.35855 0.35952 0.36137 0.36797 0.37012 Eigenvalues --- 0.38007 0.38881 0.39828 0.40749 0.42219 Eigenvalues --- 0.43353 0.43901 0.44398 0.45017 0.45468 Eigenvalues --- 0.46040 0.46123 0.47249 0.47505 0.47519 Eigenvalues --- 0.47837 0.48695 0.48915 0.50503 0.51040 Eigenvalues --- 0.51974 0.52738 0.53245 0.55729 0.56841 Eigenvalues --- 0.63645 0.66010 1.30460 Eigenvalue 1 is 1.91D-08 Eigenvector: D52 D107 D31 D30 D32 1 0.24480 -0.23387 -0.23276 -0.21909 -0.21868 D48 D50 D121 D73 D37 1 0.21150 0.20108 0.20081 -0.17701 -0.16476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.20564205D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23142 0.22282 0.54577 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 -0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 0.00000 0.00000 0.00000 0.00001 3.25236 R3 2.56799 -0.00000 -0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65095 0.00000 0.00000 0.00000 0.00001 2.65095 R6 1.84004 0.00000 -0.00000 -0.00000 -0.00000 1.84004 R7 2.55415 -0.00000 -0.00000 -0.00001 -0.00001 2.55414 R8 2.54570 -0.00000 -0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 -0.00000 -0.00000 0.00000 0.00000 2.72666 R10 2.48936 -0.00000 0.00000 0.00000 0.00000 2.48937 R11 2.56826 0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48547 -0.00000 -0.00000 -0.00000 -0.00001 2.48546 R13 2.45420 0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60922 -0.00001 -0.00001 -0.00001 -0.00002 2.60920 R15 2.18567 0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 -0.00000 -0.00001 2.04205 R18 2.93059 -0.00000 -0.00000 0.00000 0.00000 2.93059 R19 2.06058 -0.00000 -0.00000 -0.00000 -0.00000 2.06057 R20 2.05880 0.00000 0.00000 -0.00000 0.00000 2.05880 R21 2.95057 0.00000 0.00000 -0.00000 0.00000 2.95057 R22 2.87828 -0.00000 0.00000 0.00000 0.00001 2.87829 R23 2.89797 0.00000 0.00000 0.00000 0.00000 2.89798 R24 2.84358 0.00001 0.00001 0.00001 0.00002 2.84360 R25 2.06385 0.00000 0.00000 0.00000 0.00000 2.06386 R26 2.06136 0.00000 -0.00000 0.00000 0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 0.00000 -0.00000 2.06258 R29 2.57710 -0.00000 -0.00000 0.00000 0.00000 2.57710 R30 2.03926 0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78287 -0.00000 -0.00001 -0.00001 -0.00001 2.78285 R32 2.71120 0.00000 0.00000 -0.00000 0.00000 2.71120 R33 2.64195 -0.00000 -0.00000 -0.00000 -0.00000 2.64195 R34 2.64077 -0.00000 -0.00001 -0.00000 -0.00001 2.64076 R35 2.61440 0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64086 0.00000 0.00000 -0.00000 0.00000 2.64086 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63929 -0.00000 -0.00000 -0.00000 -0.00000 2.63929 R40 2.61617 -0.00000 -0.00000 -0.00000 -0.00001 2.61616 R41 2.04824 -0.00000 -0.00000 -0.00000 -0.00000 2.04823 R42 2.04645 -0.00000 -0.00000 -0.00000 -0.00001 2.04644 R43 2.62958 -0.00000 -0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 -0.00000 -0.00000 0.00000 0.00000 2.63054 R45 2.61577 0.00000 0.00000 -0.00000 0.00000 2.61577 R46 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R47 2.61484 -0.00000 -0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 0.00000 0.00000 0.00000 0.00000 2.62515 R49 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 -0.00000 -0.00000 2.61111 R51 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55984 -0.00000 -0.00000 -0.00000 -0.00001 1.55983 A2 1.87130 -0.00000 -0.00001 -0.00000 -0.00001 1.87129 A3 1.91138 0.00000 0.00000 0.00000 0.00001 1.91139 A4 2.10248 -0.00000 0.00000 -0.00000 -0.00000 2.10248 A5 2.26616 -0.00000 -0.00000 0.00000 -0.00000 2.26616 A6 1.78736 -0.00000 -0.00000 0.00000 -0.00000 1.78736 A7 1.78766 0.00000 0.00000 0.00000 0.00000 1.78767 A8 1.96260 0.00000 -0.00000 0.00000 -0.00000 1.96260 A9 2.00995 -0.00000 -0.00000 -0.00000 -0.00001 2.00995 A10 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A11 2.14956 0.00000 0.00000 0.00000 0.00000 2.14957 A12 1.92836 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 0.00000 -0.00000 0.00000 -0.00000 2.14303 A14 2.21180 0.00000 0.00000 0.00000 0.00000 2.21180 A15 1.95292 -0.00000 -0.00001 -0.00000 -0.00001 1.95291 A16 1.91095 -0.00000 -0.00001 -0.00001 -0.00002 1.91093 A17 1.85396 0.00000 0.00001 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Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000312 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-1.071138D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003769 7.876265 6.630995 2 9 0 -2.037044 10.798984 2.860006 3 9 0 2.342062 9.517152 -0.057503 4 8 0 1.068416 8.394014 4.422430 5 7 0 1.132518 11.116108 5.112604 6 7 0 2.111639 10.809718 5.992517 7 7 0 2.806399 12.409956 4.556787 8 7 0 -0.505583 7.375456 6.475026 9 7 0 3.789996 4.382762 12.017817 10 6 0 3.088094 11.611642 5.619993 11 6 0 1.571701 12.064836 4.263025 12 6 0 -0.112540 10.386936 5.120485 13 6 0 -0.073907 9.166371 4.164603 14 6 0 -1.363319 8.304977 4.347109 15 6 0 -1.347240 7.085109 3.417906 16 6 0 -1.492540 7.846366 5.774450 17 6 0 -2.215699 7.206223 8.006529 18 6 0 -0.890193 7.012992 7.750609 19 6 0 3.003329 4.831932 11.298691 20 6 0 0.112420 6.461178 8.677369 21 6 0 -0.129380 6.399266 10.052965 22 6 0 0.812271 5.864548 10.914010 23 6 0 2.024307 5.386554 10.408584 24 6 0 2.280291 5.453725 9.037236 25 6 0 1.330439 5.987107 8.182902 26 6 0 0.038748 9.658134 2.727457 27 6 0 1.154987 9.346405 1.957300 28 6 0 1.257115 9.832205 0.665171 29 6 0 0.283167 10.631471 0.093099 30 6 0 -0.835669 10.950830 0.852055 31 6 0 -0.934606 10.461790 2.140561 32 1 0 4.037326 11.627501 6.135882 33 1 0 0.962389 12.462199 3.463929 34 1 0 0.964547 8.014198 5.312969 35 1 0 -2.224925 8.931443 4.106366 36 1 0 -2.763581 6.975091 8.907045 37 1 0 -1.055040 6.790038 10.460589 38 1 0 0.620285 5.821919 11.979886 39 1 0 3.222475 5.085919 8.647618 40 1 0 1.524308 6.036389 7.118606 41 1 0 1.941963 8.734692 2.376193 42 1 0 0.407204 10.991437 -0.920752 43 1 0 -1.632927 11.572235 0.462463 44 1 0 -0.928038 11.056590 4.845685 45 1 0 -0.261681 10.050293 6.145853 46 1 0 -0.449616 6.493852 3.603871 47 1 0 -2.225844 6.459142 3.588402 48 1 0 -1.344614 7.399061 2.372566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867977 0.000000 3 F 8.718166 5.415859 0.000000 4 O 4.661385 4.227166 4.790972 0.000000 5 N 5.469092 3.901396 5.545237 2.808958 0.000000 6 N 5.931290 5.198491 6.190844 3.064166 1.351591 7 N 7.656027 5.378962 5.465857 4.377948 2.187430 8 N 2.552660 5.209058 7.441094 2.779943 4.304886 9 N 9.347602 12.609037 13.201205 9.010385 10.004105 10 C 7.217061 5.877498 6.097328 3.983264 2.080210 11 C 6.639755 4.073560 5.074556 3.708591 1.347127 12 C 4.116348 2.997210 5.795960 2.419437 1.442887 13 C 4.041232 2.867282 4.877103 1.402823 2.481057 14 C 2.844470 2.980848 5.882161 2.434529 3.836358 15 C 3.700535 3.818370 5.621766 2.925354 5.026943 16 C 1.737348 4.184306 7.176863 2.947264 4.245018 17 C 1.721077 6.279056 9.546841 5.004200 5.905300 18 C 2.542829 6.290231 8.813904 4.101237 5.280719 19 C 8.193936 11.498803 12.302507 7.982185 9.014349 20 C 3.987575 7.568254 9.518837 4.770145 5.951179 21 C 4.706753 8.644962 10.865118 6.092344 6.946090 22 C 6.078930 9.865811 11.664299 6.971686 7.831843 23 C 6.763903 10.137554 11.256188 6.767021 7.853056 24 C 6.291263 9.239553 9.961401 5.604495 6.984462 25 C 4.976213 7.926369 9.021577 4.472471 5.981016 26 C 5.260188 2.372346 3.616784 2.351839 3.001824 27 C 6.426507 3.621316 2.344724 2.644128 3.617775 28 C 7.587615 4.074733 1.341128 4.027530 4.630723 29 C 7.819156 3.614861 2.345940 4.936187 5.113873 30 C 6.895633 2.344830 3.602874 4.786484 4.696100 31 C 5.579460 1.358923 4.057139 3.673516 3.678881 32 H 7.993368 6.950955 6.759106 4.712302 3.121943 33 H 6.840432 3.482471 4.793462 4.180921 2.135189 34 H 4.183748 4.773008 5.744422 0.973709 3.112910 35 H 2.844952 2.253092 6.207916 3.351838 4.130097 36 H 2.459717 7.191432 10.625101 6.067068 6.835598 37 H 4.432068 8.648979 11.384538 6.598573 7.218119 38 H 6.779731 10.724029 12.708973 7.995726 8.686219 39 H 7.114697 9.684942 9.807654 5.782359 7.295713 40 H 4.911862 7.314452 8.017541 3.610484 5.475499 41 H 6.580312 4.508644 2.587508 2.250829 3.716757 42 H 8.852565 4.506164 2.581161 5.977742 6.078075 43 H 7.320532 2.551361 4.504916 5.751494 5.429507 44 H 4.196482 2.288925 6.091361 3.354741 2.078624 45 H 3.532819 3.809099 6.748728 2.735435 2.036506 46 H 4.195026 4.648379 5.508127 2.566140 5.113186 47 H 3.445400 4.404593 6.596196 3.910432 5.940465 48 H 4.595078 3.503788 4.897256 3.318823 5.240270 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344746 6.324164 0.000000 9 N 8.968104 11.003194 7.624352 0.000000 10 C 1.317316 1.359067 5.620575 9.678922 0.000000 11 C 2.204086 1.315249 5.585548 11.138756 2.084753 12 C 2.426140 3.595910 3.325398 9.942489 3.463159 13 C 3.289144 4.355550 2.954957 9.974248 4.253912 14 C 4.588728 5.855029 2.475430 10.038934 5.689407 15 C 5.697822 6.848632 3.184128 10.375565 6.709015 16 C 4.671093 6.386699 1.298710 8.881519 5.931557 17 C 5.980575 8.012554 2.301877 7.754401 7.296129 18 C 5.149467 7.279595 1.380731 6.857940 6.443126 19 C 8.042669 10.144875 6.484576 1.156607 8.844166 20 C 5.487723 7.721702 2.463361 5.385441 6.688009 21 C 6.400117 8.657665 3.727751 4.825810 7.561234 22 C 7.096771 9.339871 4.870745 3.504415 8.138494 23 C 6.994282 9.175150 5.082219 2.591310 7.925527 24 C 6.163232 8.290981 4.244887 3.508566 7.088727 25 C 5.354030 7.521978 2.866239 4.830106 6.425982 26 C 4.035299 4.310320 4.421673 11.323082 4.634811 27 C 4.397663 4.343942 5.201152 11.523672 4.720543 28 C 5.483280 4.918308 6.549591 12.845018 5.573970 29 C 6.178852 5.427174 7.207826 13.911978 6.274943 30 C 5.927131 5.396179 6.671586 13.755382 6.210139 31 C 4.923233 4.860927 5.338268 12.523443 5.441573 32 H 2.097044 2.149642 6.231607 9.335126 1.080479 33 H 3.231907 2.144164 6.090698 12.101308 3.144945 34 H 3.097182 4.825652 1.979810 8.131757 4.188713 35 H 5.088346 6.133282 3.314782 10.929814 6.140253 36 H 6.853219 8.915558 3.342688 7.703665 8.157476 37 H 6.793332 9.019372 4.065628 5.629770 7.990294 38 H 7.934158 10.162860 5.829626 3.481333 8.947582 39 H 6.406668 8.399377 4.884726 3.489233 7.195112 40 H 4.939403 6.987777 2.515502 5.645360 5.981197 41 H 4.172807 4.360023 4.963712 10.738502 4.484718 42 H 7.122598 6.145873 8.282875 14.917253 7.095997 43 H 6.721956 6.096956 7.418542 14.650011 6.992117 44 H 3.258190 3.982597 4.047711 10.873790 4.127584 45 H 2.496575 4.184047 2.706029 9.111365 3.733006 46 H 5.558089 6.819821 3.003979 9.655335 6.540024 47 H 6.597048 7.853243 3.483035 10.562042 7.675517 48 H 6.056592 6.863730 4.187447 11.335482 6.923909 11 12 13 14 15 11 C 0.000000 12 C 2.527302 0.000000 13 C 3.334489 1.550800 0.000000 14 C 4.770530 2.548943 1.561374 0.000000 15 C 5.833707 3.914757 2.551585 1.533543 0.000000 16 C 5.428578 2.964213 2.519233 1.504767 2.480710 17 C 7.208630 4.782203 4.815583 3.914737 4.671654 18 C 6.614023 4.348079 4.261784 3.671088 4.357340 19 C 10.191421 8.873384 8.896738 8.913706 9.279603 20 C 7.281272 5.302226 5.264773 4.932398 5.493801 21 C 8.277425 6.342804 6.506363 6.140940 6.780677 22 C 9.124467 7.407577 7.565833 7.335740 7.895874 23 C 9.086924 7.585112 7.594525 7.532243 7.944935 24 C 8.185474 6.738186 6.562662 6.588082 6.884567 25 C 7.236189 5.551493 5.312874 5.228973 5.575012 26 C 3.240391 2.506117 1.523126 2.533791 3.003022 27 C 3.588857 3.563014 2.532742 3.624586 3.675320 28 C 4.245959 4.693986 3.802760 4.770300 4.680465 29 C 4.593816 5.048861 4.341793 5.120556 5.127305 30 C 4.321014 4.365821 3.838952 4.415241 4.667880 31 C 3.654612 3.092142 2.552579 3.115203 3.633710 32 H 3.127005 4.448755 5.181249 6.588311 7.550780 33 H 1.080608 2.864676 3.525243 4.844731 5.852316 34 H 4.228320 2.612862 1.929931 2.537006 3.130309 35 H 4.925146 2.758454 2.164592 1.092145 2.157141 36 H 8.140460 5.745149 5.875951 4.952005 5.669989 37 H 8.551787 6.507127 6.800663 6.305927 7.054916 38 H 9.971417 8.272110 8.529121 8.267984 8.875489 39 H 8.405652 7.187751 6.900264 7.063018 7.226960 40 H 6.670739 5.059547 4.590992 4.600660 4.800081 41 H 3.845398 3.805526 2.729192 3.872215 3.824284 42 H 5.420312 6.093611 5.424313 6.172696 6.096017 43 H 4.995655 5.041198 4.682368 5.083123 5.380573 44 H 2.757671 1.090408 2.183195 2.830093 4.241102 45 H 3.311301 1.089473 2.177597 2.737739 4.172823 46 H 5.962892 4.191639 2.756435 2.160423 1.090824 47 H 6.804431 4.716026 3.505985 2.174096 1.092175 48 H 5.817919 4.242223 2.819481 2.172522 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432061 0.000000 18 C 2.227676 1.363745 0.000000 19 C 7.734138 6.611645 5.701353 0.000000 20 C 3.594660 2.534809 1.472622 4.228845 0.000000 21 C 4.717839 3.031800 2.501268 3.717827 1.398058 22 C 5.971167 4.407056 3.771526 2.452552 2.418330 23 C 6.316177 5.201799 4.266666 1.434706 2.794143 24 C 5.532157 4.934322 3.760145 2.454300 2.417463 25 C 4.150505 3.753990 2.484054 3.720368 1.397430 26 C 3.861542 6.242035 5.752544 10.273608 6.754806 27 C 4.881613 7.248108 6.571911 10.538426 7.387206 28 C 6.132608 8.535324 7.922268 11.879552 8.767523 29 C 6.571734 8.977696 8.550300 12.907332 9.545166 30 C 5.856547 8.192256 7.943525 12.700828 9.071460 31 C 4.511859 6.830043 6.585500 11.448754 7.735051 32 H 6.708727 7.883359 6.941288 8.596715 6.968137 33 H 5.715863 7.639420 7.176457 11.125192 7.994664 34 H 2.505675 4.245239 3.222509 7.079005 3.802259 35 H 2.120444 4.264709 4.329258 9.791331 5.697320 36 H 3.491106 1.079132 2.201900 6.600785 2.930570 37 H 4.823602 2.746407 2.724128 4.583335 2.156615 38 H 6.860748 5.074118 4.646179 2.668895 3.401941 39 H 6.173049 5.872003 4.629500 2.672213 3.400686 40 H 3.766184 4.018030 2.680111 4.594707 2.145603 41 H 4.912543 7.164011 6.314246 9.796377 6.944128 42 H 7.637160 10.045088 9.628279 13.928178 10.617630 43 H 6.489916 8.735824 8.628756 13.577569 9.831267 44 H 3.389218 5.145321 4.979026 9.789959 6.073069 45 H 2.551518 3.920336 3.492201 8.027660 4.407978 46 H 2.761955 4.796865 4.202267 8.596223 5.104638 47 H 2.690898 4.480857 4.406210 9.457305 5.600453 48 H 3.434352 5.704166 5.410998 10.255265 6.538586 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406328 1.397484 0.000000 24 C 2.780696 2.417879 1.396652 0.000000 25 C 2.407921 2.782530 2.407443 1.384414 0.000000 26 C 8.019449 9.055897 9.010469 7.906635 6.701252 27 C 8.710627 9.615791 9.373385 8.157497 7.076283 28 C 10.091488 10.999040 10.737155 9.503128 8.444314 29 C 10.829621 11.836200 11.702562 10.525927 9.386789 30 C 10.289428 11.394249 11.422254 10.340433 9.114378 31 C 8.930769 10.057813 10.142652 9.109357 7.852585 32 H 7.748511 8.151264 7.826726 7.044185 6.582672 33 H 9.020339 9.952650 9.970991 9.050819 8.020659 34 H 5.125646 6.001320 5.830343 4.707161 3.532632 35 H 6.794503 8.060671 8.386904 7.530270 6.158560 36 H 2.929800 4.248286 5.263263 5.269929 4.273347 37 H 1.084300 2.132832 3.384501 3.864725 3.394565 38 H 2.146707 1.083867 2.151699 3.398585 3.866355 39 H 3.864558 3.398805 2.151044 1.083879 2.146602 40 H 3.387746 3.865438 3.390611 2.142930 1.082931 41 H 8.287189 9.077899 8.702650 7.432947 6.452987 42 H 11.907914 12.903901 12.742982 11.547130 10.429390 43 H 10.999909 12.156953 12.270425 11.237267 9.978996 44 H 7.031664 8.173772 8.474166 7.697699 6.475909 45 H 5.349115 6.434995 6.719158 5.995845 4.816004 46 H 6.457733 7.444898 7.324652 6.168931 4.938917 47 H 6.796273 7.952875 8.107349 7.141842 5.829184 48 H 7.839957 8.942212 8.943008 7.832119 6.550536 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819037 2.426255 1.383715 0.000000 30 C 2.439837 2.785401 2.380334 1.389172 0.000000 31 C 1.392023 2.375725 2.716025 2.388277 1.381737 32 H 5.611095 5.565234 6.393852 7.183385 7.219612 33 H 3.042743 3.466295 3.851854 3.895562 3.512711 34 H 3.200703 3.615461 4.999278 5.878898 5.635986 35 H 2.748397 4.026721 4.977730 5.028612 4.074126 36 H 7.296511 8.323296 9.605081 10.016858 9.187285 37 H 8.320077 9.150145 10.514327 11.136977 10.473025 38 H 10.033054 10.637676 12.021262 12.827360 12.339132 39 H 8.129549 8.196743 9.492594 10.610018 10.565818 40 H 5.882696 6.142612 7.491758 8.486045 8.306075 41 H 2.144378 1.081200 2.145029 3.400279 3.866459 42 H 3.901651 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867987 3.379517 2.166306 1.083303 44 H 2.716109 3.950506 4.873471 4.922888 3.996098 45 H 3.453907 4.477319 5.691413 6.104953 5.400437 46 H 3.319530 3.663742 4.763769 5.475618 5.252255 47 H 4.012873 4.735694 5.661611 5.993381 5.440169 48 H 2.672648 3.195715 3.950238 4.277162 3.896927 31 32 33 34 35 31 C 0.000000 32 H 6.483947 0.000000 33 H 3.058027 4.158280 0.000000 34 H 4.434147 4.814054 4.817018 0.000000 35 H 2.805579 7.113610 4.799785 3.531283 0.000000 36 H 7.828635 8.693480 8.580135 5.281672 5.211908 37 H 9.095006 8.248414 9.230205 5.663505 6.806644 38 H 10.989013 8.918146 10.804253 7.026549 8.930660 39 H 9.408671 7.054438 9.294521 4.979251 8.067539 40 H 7.100095 6.208183 7.413734 2.735943 5.613526 41 H 3.363486 5.185957 4.004627 3.177909 4.516100 42 H 3.384171 7.961058 4.657982 6.930646 6.036852 43 H 2.129966 8.021377 4.066509 6.552397 4.538973 44 H 2.769752 5.161917 2.731062 3.613361 2.597068 45 H 4.082219 4.579208 3.808983 2.518534 3.043954 46 H 4.256879 7.273107 6.134697 2.689298 3.057134 47 H 4.448003 8.510516 6.798310 3.946001 2.525977 48 H 3.098748 7.810731 5.669982 3.789009 2.475722 36 37 38 39 40 36 H 0.000000 37 H 2.316648 0.000000 38 H 4.714097 2.460129 0.000000 39 H 6.282447 4.948537 4.291515 0.000000 40 H 4.739796 4.288341 4.949273 2.474883 0.000000 41 H 8.239561 8.838618 10.122351 7.367769 5.472271 42 H 11.080185 12.219854 13.899488 11.591143 9.509558 43 H 9.681068 11.098013 13.068823 11.517117 9.215094 44 H 6.043384 7.053137 8.983090 8.205508 6.031798 45 H 4.831206 5.465861 7.258992 6.560730 4.499714 46 H 5.806003 6.889764 8.470762 6.395773 4.056970 47 H 5.370599 6.979057 8.883891 7.560793 5.167659 48 H 6.700197 8.116088 9.932211 8.098470 5.710734 41 42 43 44 45 41 H 0.000000 42 H 4.279980 0.000000 43 H 4.949126 2.532339 0.000000 44 H 4.441453 5.919367 4.469384 0.000000 45 H 4.560393 7.160311 6.041319 1.774007 0.000000 46 H 3.499744 6.436973 6.087581 4.752849 4.375530 47 H 4.900836 6.914268 6.022190 4.939797 4.826475 48 H 3.547606 5.178800 4.598586 4.434791 4.737031 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338052 0.0735410 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1379971497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0968904909 Hartrees. 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-44707.chk" B after Tr= -0.000025 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000367 -0.000001183 0.000000508 2 9 -0.000000046 -0.000000730 0.000000087 3 9 -0.000000054 0.000000351 0.000000574 4 8 0.000000118 0.000000821 -0.000001108 5 7 -0.000001552 -0.000001948 -0.000000857 6 7 0.000002012 0.000001414 0.000001847 7 7 0.000000764 -0.000000673 -0.000000163 8 7 0.000001012 0.000001002 -0.000002293 9 7 -0.000000747 0.000000440 -0.000000238 10 6 -0.000001144 -0.000000689 0.000000513 11 6 -0.000000682 0.000001343 0.000001180 12 6 0.000000062 0.000001055 -0.000001889 13 6 0.000000877 -0.000000478 0.000000412 14 6 -0.000000664 -0.000001179 0.000000228 15 6 0.000000616 0.000000146 0.000000226 16 6 0.000000746 0.000001490 -0.000001924 17 6 -0.000000610 0.000000283 -0.000000272 18 6 -0.000002929 -0.000000417 0.000001041 19 6 0.000000899 -0.000000529 0.000000671 20 6 -0.000000446 -0.000000636 0.000000909 21 6 -0.000000168 -0.000000068 0.000000620 22 6 -0.000000654 -0.000000030 0.000000102 23 6 -0.000000266 0.000000054 0.000000800 24 6 0.000000551 -0.000000128 -0.000000131 25 6 0.000000584 -0.000000351 -0.000000394 26 6 -0.000000679 0.000000839 0.000000905 27 6 -0.000000029 -0.000000608 0.000000366 28 6 0.000001078 0.000000278 -0.000000383 29 6 -0.000000561 0.000000335 0.000000424 30 6 0.000000667 -0.000000199 -0.000000762 31 6 0.000000775 0.000000292 0.000000623 32 1 -0.000000542 0.000000554 0.000000402 33 1 -0.000000837 0.000000644 -0.000000350 34 1 0.000000027 -0.000000420 0.000000211 35 1 -0.000000102 -0.000000326 -0.000000125 36 1 0.000000066 -0.000000383 -0.000000499 37 1 -0.000000117 -0.000000137 -0.000000244 38 1 -0.000000276 -0.000000138 -0.000000110 39 1 0.000000439 0.000000026 -0.000000003 40 1 0.000000178 0.000000148 -0.000000767 41 1 0.000000499 0.000000222 0.000000159 42 1 0.000000402 0.000000103 0.000000098 43 1 -0.000000046 0.000000005 -0.000000022 44 1 -0.000000479 -0.000000306 0.000000007 45 1 0.000000035 -0.000000235 0.000000077 46 1 0.000000259 0.000000010 -0.000000185 47 1 0.000000220 -0.000000169 -0.000000255 48 1 0.000000377 0.000000107 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002929 RMS 0.000000737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002806 RMS 0.000000425 Search for a local minimum. Step number 74 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 DE= -9.09D-10 DEPred=-1.07D-09 R= 8.48D-01 Trust test= 8.48D-01 RLast= 3.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00000 0.00165 0.00240 0.00376 0.00415 Eigenvalues --- 0.00480 0.00765 0.00887 0.01044 0.01431 Eigenvalues --- 0.01633 0.01741 0.01839 0.01889 0.01977 Eigenvalues --- 0.02107 0.02120 0.02177 0.02186 0.02193 Eigenvalues --- 0.02226 0.02239 0.02249 0.02259 0.02262 Eigenvalues --- 0.02283 0.02315 0.02331 0.02354 0.02414 Eigenvalues --- 0.02526 0.02886 0.03056 0.04203 0.04487 Eigenvalues --- 0.04952 0.05192 0.05266 0.05317 0.05556 Eigenvalues --- 0.05602 0.05725 0.06341 0.06628 0.06967 Eigenvalues --- 0.07512 0.07715 0.08287 0.09319 0.11214 Eigenvalues --- 0.12700 0.13978 0.14611 0.15072 0.15527 Eigenvalues --- 0.15614 0.15781 0.15917 0.15968 0.15996 Eigenvalues --- 0.16007 0.16024 0.16050 0.16346 0.17559 Eigenvalues --- 0.18197 0.18863 0.19746 0.20136 0.21119 Eigenvalues --- 0.21827 0.22104 0.22347 0.22548 0.22851 Eigenvalues --- 0.23308 0.23496 0.23585 0.23909 0.24447 Eigenvalues --- 0.24948 0.25100 0.25555 0.25625 0.25993 Eigenvalues --- 0.27073 0.28495 0.28712 0.29772 0.30982 Eigenvalues --- 0.31646 0.32844 0.33873 0.34306 0.34467 Eigenvalues --- 0.34713 0.34775 0.34949 0.35140 0.35411 Eigenvalues --- 0.35521 0.35605 0.35631 0.35670 0.35759 Eigenvalues --- 0.35850 0.36043 0.36117 0.36898 0.37271 Eigenvalues --- 0.37950 0.38437 0.40137 0.41185 0.42108 Eigenvalues --- 0.43633 0.44037 0.44326 0.45344 0.45702 Eigenvalues --- 0.45938 0.46161 0.47180 0.47499 0.47542 Eigenvalues --- 0.48067 0.48619 0.49012 0.50805 0.51232 Eigenvalues --- 0.51791 0.52586 0.53513 0.55797 0.56923 Eigenvalues --- 0.63631 0.65681 1.30690 Eigenvalue 1 is 2.41D-08 Eigenvector: D107 D31 D121 D52 D30 1 -0.25579 -0.22745 0.22607 0.22556 -0.18978 D32 D48 D105 D37 D18 1 -0.18827 0.18473 -0.18118 -0.17605 -0.16896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.64998205D-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. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.48365 -0.19025 1.67390 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 -0.00000 0.00000 3.28312 R2 3.25236 -0.00000 -0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 0.00000 0.00000 -0.00000 -0.00000 2.56799 R4 2.53437 -0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 -0.00000 -0.00000 0.00000 -0.00000 2.65095 R6 1.84004 0.00000 0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 0.00000 0.00001 -0.00000 0.00000 2.55414 R8 2.54570 0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 -0.00000 -0.00000 0.00000 -0.00000 2.72666 R10 2.48937 -0.00000 -0.00000 0.00000 -0.00000 2.48936 R11 2.56827 0.00000 0.00000 -0.00000 0.00000 2.56827 R12 2.48546 0.00000 -0.00000 0.00000 0.00000 2.48546 R13 2.45421 -0.00000 0.00000 -0.00000 -0.00000 2.45421 R14 2.60920 0.00000 0.00001 -0.00000 0.00001 2.60921 R15 2.18567 -0.00000 -0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R17 2.04205 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.93059 -0.00000 -0.00000 0.00000 -0.00000 2.93059 R19 2.06057 0.00000 -0.00000 0.00000 -0.00000 2.06057 R20 2.05880 0.00000 0.00000 -0.00000 0.00000 2.05881 R21 2.95057 0.00000 0.00001 -0.00000 0.00000 2.95057 R22 2.87829 -0.00000 -0.00000 0.00000 -0.00000 2.87829 R23 2.89798 -0.00000 -0.00000 0.00000 -0.00000 2.89797 R24 2.84360 -0.00000 -0.00001 0.00000 -0.00001 2.84359 R25 2.06386 0.00000 -0.00000 -0.00000 -0.00000 2.06385 R26 2.06136 -0.00000 -0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 0.00000 0.00000 2.06258 R29 2.57710 -0.00000 -0.00000 0.00000 -0.00000 2.57710 R30 2.03926 -0.00000 -0.00000 -0.00000 -0.00000 2.03926 R31 2.78285 0.00000 0.00000 0.00000 0.00001 2.78286 R32 2.71120 0.00000 0.00000 -0.00000 0.00000 2.71120 R33 2.64195 0.00000 -0.00000 0.00000 0.00000 2.64195 R34 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R35 2.61441 0.00000 0.00000 -0.00000 0.00000 2.61441 R36 2.04903 -0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 0.00000 0.00000 0.00000 0.00000 2.64087 R38 2.04821 -0.00000 0.00000 -0.00000 0.00000 2.04821 R39 2.63929 0.00000 0.00000 -0.00000 0.00000 2.63929 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61617 R41 2.04823 0.00000 0.00000 -0.00000 0.00000 2.04824 R42 2.04644 0.00000 0.00000 -0.00000 0.00000 2.04644 R43 2.62958 -0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63054 -0.00000 -0.00000 0.00000 -0.00000 2.63054 R45 2.61577 0.00000 0.00000 -0.00000 0.00000 2.61577 R46 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R47 2.61484 0.00000 0.00000 -0.00000 0.00000 2.61484 R48 2.62515 -0.00000 -0.00000 0.00000 -0.00000 2.62515 R49 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R50 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0.00000 2.09142 A55 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A56 2.08960 -0.00000 -0.00000 0.00000 -0.00000 2.08959 A57 2.09402 0.00000 0.00000 -0.00000 0.00000 2.09402 A58 2.09751 -0.00000 -0.00000 0.00000 -0.00000 2.09751 A59 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A60 2.09290 -0.00000 -0.00000 0.00000 -0.00000 2.09290 A61 2.08973 0.00000 -0.00000 0.00000 -0.00000 2.08973 A62 2.10055 0.00000 0.00000 -0.00000 0.00000 2.10055 A63 2.10640 -0.00000 -0.00000 0.00000 0.00000 2.10640 A64 2.08100 -0.00000 -0.00000 0.00000 -0.00000 2.08100 A65 2.09578 0.00000 0.00000 -0.00000 0.00000 2.09578 A66 2.10508 -0.00000 -0.00000 0.00000 -0.00000 2.10508 A67 2.13234 -0.00000 0.00000 -0.00000 0.00000 2.13234 A68 2.04530 0.00000 0.00000 -0.00000 0.00000 2.04530 A69 2.09118 -0.00000 -0.00000 0.00000 -0.00000 2.09118 A70 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10194 0.00000 -0.00000 -0.00000 -0.00000 2.10194 A72 2.07174 -0.00000 -0.00000 0.00000 0.00000 2.07174 A73 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0.00001 0.00000 -0.01252 D80 3.10823 -0.00000 -0.00001 0.00001 -0.00000 3.10823 D81 -3.13129 -0.00000 0.00000 -0.00001 -0.00000 -3.13130 D82 0.00514 -0.00000 0.00001 -0.00001 0.00000 0.00514 D83 0.00936 0.00000 0.00000 -0.00000 -0.00000 0.00936 D84 -3.13739 0.00000 0.00001 -0.00001 0.00000 -3.13739 D85 0.00666 0.00000 0.00001 -0.00001 -0.00000 0.00666 D86 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D87 -3.11430 0.00000 0.00001 -0.00001 0.00000 -3.11430 D88 0.01749 0.00000 0.00001 -0.00000 0.00000 0.01749 D89 3.14112 -0.00000 -0.00000 0.00000 -0.00000 3.14112 D90 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D91 0.00925 0.00000 0.00000 -0.00000 -0.00000 0.00925 D92 -3.12936 0.00000 0.00000 -0.00000 -0.00000 -3.12936 D93 3.13896 -0.00000 -0.00000 0.00000 -0.00000 3.13895 D94 -0.00106 -0.00000 -0.00000 0.00000 -0.00000 -0.00106 D95 -0.00562 -0.00000 -0.00000 0.00000 0.00000 -0.00562 D96 3.13755 -0.00000 -0.00000 0.00000 -0.00000 3.13755 D97 -0.00038 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00148 D116 3.13816 0.00000 0.00001 0.00000 0.00001 3.13817 D117 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D118 3.14122 0.00000 0.00001 0.00000 0.00001 3.14123 D119 -3.14016 0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D120 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D121 3.13449 0.00000 0.00001 0.00001 0.00002 3.13451 D122 0.00166 -0.00000 -0.00000 -0.00000 -0.00000 0.00165 D123 -0.00728 0.00000 0.00001 0.00001 0.00002 -0.00726 D124 -3.14011 -0.00000 -0.00001 -0.00000 -0.00001 -3.14012 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.288051D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003764 7.876266 6.630981 2 9 0 -2.037045 10.798981 2.860024 3 9 0 2.342038 9.517156 -0.057521 4 8 0 1.068427 8.394013 4.422417 5 7 0 1.132519 11.116108 5.112602 6 7 0 2.111654 10.809710 5.992500 7 7 0 2.806387 12.409971 4.556782 8 7 0 -0.505576 7.375458 6.475024 9 7 0 3.789985 4.382755 12.017828 10 6 0 3.088099 11.611644 5.619974 11 6 0 1.571685 12.064855 4.263034 12 6 0 -0.112533 10.386929 5.120488 13 6 0 -0.073898 9.166369 4.164600 14 6 0 -1.363305 8.304965 4.347100 15 6 0 -1.347208 7.085092 3.417906 16 6 0 -1.492529 7.846366 5.774441 17 6 0 -2.215702 7.206230 8.006520 18 6 0 -0.890196 7.012993 7.750607 19 6 0 3.003317 4.831927 11.298706 20 6 0 0.112414 6.461175 8.677372 21 6 0 -0.129378 6.399290 10.052971 22 6 0 0.812270 5.864572 10.914019 23 6 0 2.024297 5.386550 10.408596 24 6 0 2.280274 5.453692 9.037243 25 6 0 1.330423 5.987075 8.182905 26 6 0 0.038751 9.658143 2.727459 27 6 0 1.154980 9.346406 1.957290 28 6 0 1.257101 9.832214 0.665163 29 6 0 0.283152 10.631488 0.093104 30 6 0 -0.835675 10.950849 0.852069 31 6 0 -0.934602 10.461807 2.140576 32 1 0 4.037335 11.627506 6.135855 33 1 0 0.962357 12.462233 3.463955 34 1 0 0.964563 8.014192 5.312954 35 1 0 -2.224917 8.931419 4.106349 36 1 0 -2.763589 6.975106 8.907035 37 1 0 -1.055029 6.790084 10.460595 38 1 0 0.620289 5.821965 11.979898 39 1 0 3.222452 5.085868 8.647626 40 1 0 1.524288 6.036339 7.118607 41 1 0 1.941955 8.734685 2.376172 42 1 0 0.407181 10.991453 -0.920748 43 1 0 -1.632938 11.572253 0.462485 44 1 0 -0.928044 11.056574 4.845702 45 1 0 -0.261661 10.050278 6.145855 46 1 0 -0.449581 6.493843 3.603880 47 1 0 -2.225808 6.459119 3.588397 48 1 0 -1.344575 7.399041 2.372565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867948 0.000000 3 F 8.718152 5.415858 0.000000 4 O 4.661390 4.227162 4.790969 0.000000 5 N 5.469085 3.901386 5.545246 2.808961 0.000000 6 N 5.931294 5.198483 6.190842 3.064160 1.351594 7 N 7.656020 5.378951 5.465875 4.377954 2.187430 8 N 2.552660 5.209043 7.441096 2.779952 4.304882 9 N 9.347608 12.609030 13.201238 9.010402 10.004116 10 C 7.217061 5.877487 6.097330 3.983261 2.080210 11 C 6.639743 4.073550 5.074585 3.708605 1.347128 12 C 4.116337 2.997204 5.795964 2.419438 1.442886 13 C 4.041226 2.867279 4.877100 1.402822 2.481055 14 C 2.844468 2.980845 5.882147 2.434527 3.836359 15 C 3.700538 3.818387 5.621750 2.925339 5.026941 16 C 1.737350 4.184287 7.176853 2.947267 4.245012 17 C 1.721075 6.279029 9.546839 5.004211 5.905294 18 C 2.542827 6.290212 8.813911 4.101252 5.280719 19 C 8.193942 11.498797 12.302542 7.982205 9.014361 20 C 3.987576 7.568241 9.518854 4.770164 5.951185 21 C 4.706758 8.644939 10.865129 6.092356 6.946079 22 C 6.078935 9.865791 11.664315 6.971699 7.831835 23 C 6.763908 10.137546 11.256219 6.767042 7.853066 24 C 6.291265 9.239556 9.961440 5.604523 6.984490 25 C 4.976212 7.926370 9.021610 4.472500 5.981045 26 C 5.260177 2.372343 3.616784 2.351838 3.001816 27 C 6.426495 3.621316 2.344723 2.644125 3.617782 28 C 7.587600 4.074733 1.341127 4.027527 4.630725 29 C 7.819137 3.614861 2.345940 4.936184 5.113868 30 C 6.895614 2.344832 3.602873 4.786481 4.696088 31 C 5.579443 1.358923 4.057138 3.673513 3.678864 32 H 7.993374 6.950944 6.759106 4.712299 3.121943 33 H 6.840413 3.482464 4.793516 4.180946 2.135191 34 H 4.183759 4.773004 5.744418 0.973709 3.112914 35 H 2.844946 2.253088 6.207896 3.351838 4.130107 36 H 2.459715 7.191400 10.625098 6.067079 6.835589 37 H 4.432077 8.648947 11.384540 6.598579 7.218094 38 H 6.779736 10.724002 12.708985 7.995735 8.686201 39 H 7.114699 9.684953 9.807703 5.782390 7.295753 40 H 4.911859 7.314464 8.017581 3.610523 5.475545 41 H 6.580305 4.508645 2.587506 2.250828 3.716774 42 H 8.852545 4.506165 2.581159 5.977738 6.078073 43 H 7.320507 2.551362 4.504916 5.751491 5.429494 44 H 4.196450 2.288921 6.091374 3.354742 2.078629 45 H 3.532818 3.809099 6.748729 2.735431 2.036503 46 H 4.195031 4.648395 5.508122 2.566125 5.113181 47 H 3.445408 4.404606 6.596175 3.910421 5.940464 48 H 4.595080 3.503815 4.897228 3.318801 5.240266 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344745 6.324166 0.000000 9 N 8.968118 11.003221 7.624356 0.000000 10 C 1.317314 1.359068 5.620576 9.678947 0.000000 11 C 2.204089 1.315250 5.585549 11.138777 2.084754 12 C 2.426140 3.595908 3.325388 9.942488 3.463157 13 C 3.289138 4.355549 2.954956 9.974255 4.253906 14 C 4.588728 5.855029 2.475428 10.038935 5.689405 15 C 5.697810 6.848630 3.184120 10.375550 6.709003 16 C 4.671092 6.386695 1.298709 8.881523 5.931554 17 C 5.980582 8.012552 2.301880 7.754411 7.296134 18 C 5.149476 7.279603 1.380734 6.857947 6.443137 19 C 8.042685 10.144904 6.484581 1.156607 8.844193 20 C 5.487737 7.721718 2.463364 5.385445 6.688027 21 C 6.400114 8.657662 3.727752 4.825815 7.561234 22 C 7.096770 9.339873 4.870747 3.504421 8.138498 23 C 6.994298 9.175175 5.082224 2.591311 7.925551 24 C 6.163264 8.291028 4.244892 3.508565 7.088771 25 C 5.354064 7.522023 2.866245 4.830107 6.426026 26 C 4.035285 4.310312 4.421672 11.323093 4.634796 27 C 4.397659 4.343954 5.201153 11.523694 4.720541 28 C 5.483272 4.918314 6.549592 12.845042 5.573964 29 C 6.178839 5.427167 7.207824 13.911995 6.274929 30 C 5.927116 5.396161 6.671582 13.755391 6.210119 31 C 4.923214 4.860905 5.338263 12.523447 5.441550 32 H 2.097042 2.149641 6.231612 9.335160 1.080478 33 H 3.231911 2.144166 6.090701 12.101330 3.144948 34 H 3.097180 4.825659 1.979822 8.131770 4.188714 35 H 5.088358 6.133289 3.314780 10.929817 6.140261 36 H 6.853226 8.915554 3.342691 7.703678 8.157481 37 H 6.793317 9.019350 4.065629 5.629776 7.990279 38 H 7.934148 10.162849 5.829627 3.481342 8.947575 39 H 6.406711 8.399441 4.884733 3.489230 7.195171 40 H 4.939453 6.987841 2.515509 5.645361 5.981257 41 H 4.172811 4.360049 4.963718 10.738531 4.484729 42 H 7.122588 6.145870 8.282873 14.917272 7.095985 43 H 6.721942 6.096937 7.418535 14.650015 6.992098 44 H 3.258197 3.982604 4.047688 10.873778 4.127590 45 H 2.496574 4.184044 2.706013 9.111352 3.733002 46 H 5.558070 6.819818 3.003972 9.655317 6.540008 47 H 6.597040 7.853241 3.483029 10.562025 7.675508 48 H 6.056576 6.863724 4.187439 11.335467 6.923892 11 12 13 14 15 11 C 0.000000 12 C 2.527302 0.000000 13 C 3.334495 1.550800 0.000000 14 C 4.770535 2.548947 1.561375 0.000000 15 C 5.833714 3.914758 2.551584 1.533542 0.000000 16 C 5.428574 2.964204 2.519228 1.504764 2.480708 17 C 7.208622 4.782191 4.815581 3.914736 4.671652 18 C 6.614025 4.348072 4.261785 3.671087 4.357333 19 C 10.191442 8.873384 8.896747 8.913709 9.279592 20 C 7.281283 5.302223 5.264778 4.932399 5.493791 21 C 8.277416 6.342787 6.506360 6.140940 6.780672 22 C 9.124463 7.407563 7.565832 7.335740 7.895868 23 C 9.086944 7.585111 7.594533 7.532245 7.944924 24 C 8.185514 6.738198 6.562678 6.588085 6.884550 25 C 7.236229 5.551507 5.312890 5.228975 5.574994 26 C 3.240392 2.506112 1.523123 2.533789 3.003030 27 C 3.588881 3.563018 2.532740 3.624575 3.675307 28 C 4.245978 4.693988 3.802758 4.770291 4.680459 29 C 4.593820 5.048858 4.341790 5.120548 5.127311 30 C 4.321004 4.365815 3.838950 4.415239 4.667897 31 C 3.654596 3.092132 2.552576 3.115204 3.633734 32 H 3.127005 4.448753 5.181243 6.588310 7.550766 33 H 1.080609 2.864677 3.525259 4.844741 5.852337 34 H 4.228333 2.612864 1.929930 2.537005 3.130291 35 H 4.925156 2.758469 2.164596 1.092145 2.157139 36 H 8.140448 5.745135 5.875948 4.952003 5.669988 37 H 8.551760 6.507099 6.800654 6.305927 7.054917 38 H 9.971400 8.272088 8.529116 8.267983 8.875485 39 H 8.405709 7.187773 6.900285 7.063022 7.226940 40 H 6.670799 5.059575 4.591017 4.600664 4.800058 41 H 3.845437 3.805535 2.729192 3.872204 3.824260 42 H 5.420319 6.093610 5.424310 6.172687 6.096020 43 H 4.995642 5.041192 4.682365 5.083120 5.380592 44 H 2.757676 1.090408 2.183195 2.830089 4.241105 45 H 3.311298 1.089473 2.177595 2.737746 4.172822 46 H 5.962900 4.191636 2.756435 2.160424 1.090823 47 H 6.804437 4.716028 3.505984 2.174095 1.092176 48 H 5.817926 4.242226 2.819478 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734144 6.611654 5.701360 0.000000 20 C 3.594663 2.534812 1.472625 4.228849 0.000000 21 C 4.717842 3.031808 2.501271 3.717830 1.398058 22 C 5.971170 4.407064 3.771530 2.452555 2.418331 23 C 6.316181 5.201806 4.266672 1.434707 2.794146 24 C 5.532161 4.934326 3.760151 2.454302 2.417467 25 C 4.150508 3.753992 2.484058 3.720371 1.397432 26 C 3.861535 6.242028 5.752545 10.273621 6.754812 27 C 4.881605 7.248106 6.571916 10.538450 7.387218 28 C 6.132600 8.535319 7.922273 11.879578 8.767536 29 C 6.571723 8.977685 8.550299 12.907352 9.545173 30 C 5.856537 8.192241 7.943520 12.700838 9.071461 31 C 4.511850 6.830029 6.585494 11.448760 7.735050 32 H 6.708728 7.883371 6.941305 8.596750 6.968163 33 H 5.715858 7.639406 7.176458 11.125215 7.994674 34 H 2.505681 4.245255 3.222527 7.079022 3.802279 35 H 2.120440 4.264704 4.329256 9.791336 5.697321 36 H 3.491108 1.079132 2.201899 6.600796 2.930573 37 H 4.823606 2.746420 2.724132 4.583337 2.156615 38 H 6.860750 5.074127 4.646183 2.668899 3.401941 39 H 6.173053 5.872007 4.629507 2.672214 3.400690 40 H 3.766187 4.018029 2.680114 4.594711 2.145605 41 H 4.912538 7.164015 6.314258 9.796409 6.944148 42 H 7.637148 10.045076 9.628277 13.928199 10.617637 43 H 6.489902 8.735802 8.628745 13.577575 9.831263 44 H 3.389194 5.145287 4.979000 9.789948 6.073049 45 H 2.551512 3.920326 3.492189 8.027648 4.407966 46 H 2.761955 4.796866 4.202262 8.596210 5.104628 47 H 2.690900 4.480858 4.406203 9.457292 5.600442 48 H 3.434349 5.704165 5.410991 10.255254 6.538578 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406330 1.397486 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407923 2.782531 2.407445 1.384416 0.000000 26 C 8.019446 9.055897 9.010480 7.906655 6.701272 27 C 8.710633 9.615800 9.373406 8.157526 7.076310 28 C 10.091493 10.999050 10.737178 9.503160 8.444341 29 C 10.829619 11.836202 11.702578 10.525953 9.386812 30 C 10.289419 11.394244 11.422262 10.340452 9.114395 31 C 8.930758 10.057805 10.142656 9.109372 7.852598 32 H 7.748519 8.151277 7.826760 7.044238 6.582723 33 H 9.020327 9.952643 9.971009 9.050861 8.020700 34 H 5.125659 6.001332 5.830360 4.707184 3.532658 35 H 6.794504 8.060672 8.386908 7.530275 6.158564 36 H 2.929812 4.248298 5.263273 5.269934 4.273348 37 H 1.084300 2.132832 3.384503 3.864727 3.394566 38 H 2.146707 1.083868 2.151700 3.398587 3.866356 39 H 3.864561 3.398808 2.151046 1.083880 2.146605 40 H 3.387748 3.865441 3.390614 2.142932 1.082931 41 H 8.287203 9.077917 8.702679 7.432983 6.453021 42 H 11.907912 12.903903 12.742999 11.547158 10.429413 43 H 10.999894 12.156942 12.270428 11.237281 9.979008 44 H 7.031629 8.173741 8.474153 7.697700 6.475910 45 H 5.349091 6.434971 6.719145 5.995845 4.816007 46 H 6.457728 7.444890 7.324639 6.168911 4.938897 47 H 6.796273 7.952871 8.107337 7.141819 5.829160 48 H 7.839952 8.942204 8.942998 7.832103 6.550520 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401613 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785401 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611081 5.565231 6.393844 7.183369 7.219590 33 H 3.042761 3.466341 3.851897 3.895585 3.512713 34 H 3.200701 3.615458 4.999274 5.878895 5.635984 35 H 2.748391 4.026707 4.977714 5.028596 4.074117 36 H 7.296503 8.323293 9.605075 10.016844 9.187266 37 H 8.320066 9.150143 10.514323 11.136965 10.473006 38 H 10.033049 10.637680 12.021266 12.827356 12.339119 39 H 8.129578 8.196781 9.492635 10.610054 10.565847 40 H 5.882726 6.142648 7.491795 8.486077 8.306102 41 H 2.144380 1.081200 2.145028 3.400278 3.866459 42 H 3.901650 3.398306 2.140400 1.082983 2.165461 43 H 3.404184 3.867987 3.379518 2.166306 1.083303 44 H 2.716110 3.950517 4.873481 4.922894 3.996100 45 H 3.453903 4.477319 5.691412 6.104951 5.400434 46 H 3.319544 3.663739 4.763773 5.475633 5.252279 47 H 4.012879 4.735680 5.661601 5.993382 5.440184 48 H 2.672654 3.195693 3.950224 4.277167 3.896951 31 32 33 34 35 31 C 0.000000 32 H 6.483924 0.000000 33 H 3.058021 4.158281 0.000000 34 H 4.434144 4.814055 4.817039 0.000000 35 H 2.805577 7.113619 4.799795 3.531287 0.000000 36 H 7.828617 8.693494 8.580114 5.281689 5.211902 37 H 9.094986 8.248406 9.230172 5.663514 6.806644 38 H 10.988998 8.918147 10.804233 7.026558 8.930659 39 H 9.408694 7.054507 9.294581 4.979275 8.067546 40 H 7.100120 6.208250 7.413795 2.735978 5.613530 41 H 3.363486 5.185966 4.004684 3.177908 4.516087 42 H 3.384171 7.961044 4.658008 6.930642 6.036835 43 H 2.129965 8.021357 4.066502 6.552394 4.538963 44 H 2.769747 5.161922 2.731065 3.613360 2.597077 45 H 4.082213 4.579204 3.808980 2.518530 3.043979 46 H 4.256905 7.273088 6.134723 2.689275 3.057134 47 H 4.448023 8.510507 6.798328 3.945988 2.525973 48 H 3.098779 7.810712 5.670007 3.788987 2.475720 36 37 38 39 40 36 H 0.000000 37 H 2.316670 0.000000 38 H 4.714111 2.460127 0.000000 39 H 6.282451 4.948540 4.291518 0.000000 40 H 4.739794 4.288344 4.949275 2.474885 0.000000 41 H 8.239566 8.838625 10.122366 7.367814 5.472313 42 H 11.080169 12.219842 13.899485 11.591181 9.509590 43 H 9.681041 11.097987 13.068804 11.517141 9.215117 44 H 6.043346 7.053090 8.983051 8.205521 6.031814 45 H 4.831195 5.465828 7.258961 6.560737 4.499729 46 H 5.806006 6.889766 8.470757 6.395749 4.056941 47 H 5.370602 6.979066 8.883891 7.560765 5.167625 48 H 6.700196 8.116089 9.932205 8.098450 5.710713 41 42 43 44 45 41 H 0.000000 42 H 4.279978 0.000000 43 H 4.949126 2.532341 0.000000 44 H 4.441468 5.919376 4.469384 0.000000 45 H 4.560397 7.160310 6.041316 1.774005 0.000000 46 H 3.499726 6.436986 6.087606 4.752848 4.375520 47 H 4.900811 6.914266 6.022206 4.939797 4.826478 48 H 3.547568 5.178801 4.598615 4.434800 4.737032 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771026 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338058 0.0735408 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1377430559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0966363991 Hartrees. 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-44707.chk" B after Tr= -0.000007 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000341 -0.000000484 2 9 0.000000226 0.000000522 0.000000227 3 9 0.000000467 0.000000253 0.000000116 4 8 0.000000395 0.000000680 -0.000000387 5 7 -0.000000513 -0.000000313 -0.000000770 6 7 -0.000000266 0.000000986 0.000000702 7 7 -0.000000342 0.000000063 0.000000270 8 7 0.000000375 -0.000000514 -0.000000314 9 7 -0.000000263 0.000000175 0.000000492 10 6 -0.000000004 0.000000478 -0.000000043 11 6 -0.000000077 0.000000145 0.000001313 12 6 -0.000000596 -0.000000669 -0.000000087 13 6 0.000000161 -0.000000069 0.000000030 14 6 -0.000000219 -0.000000532 0.000000441 15 6 0.000000166 0.000000260 -0.000000758 16 6 -0.000000577 0.000000388 -0.000000230 17 6 -0.000000241 -0.000000099 -0.000000295 18 6 0.000000095 -0.000000061 0.000000486 19 6 -0.000000153 0.000000068 -0.000000748 20 6 0.000000146 -0.000000663 0.000000004 21 6 -0.000000064 -0.000000104 0.000000186 22 6 0.000000419 -0.000000605 -0.000000183 23 6 -0.000000947 0.000000355 0.000000380 24 6 -0.000000226 0.000000334 0.000000069 25 6 0.000000263 0.000000036 0.000000487 26 6 0.000000636 -0.000000439 -0.000000130 27 6 0.000000261 0.000000669 0.000000306 28 6 0.000000060 0.000000160 0.000000283 29 6 0.000000253 0.000000148 -0.000000026 30 6 0.000000104 -0.000000003 -0.000000115 31 6 -0.000000489 -0.000001092 -0.000000474 32 1 -0.000000255 0.000000182 0.000000267 33 1 -0.000000133 0.000000033 0.000000221 34 1 0.000000110 -0.000000236 0.000000274 35 1 0.000000013 0.000000146 -0.000000362 36 1 0.000000059 -0.000000678 -0.000000213 37 1 -0.000000345 -0.000000066 -0.000000331 38 1 -0.000000221 -0.000000136 -0.000000204 39 1 -0.000000131 0.000000131 0.000000153 40 1 0.000000055 0.000000059 -0.000000250 41 1 0.000000274 0.000000252 0.000000300 42 1 0.000000336 0.000000346 0.000000092 43 1 0.000000067 0.000000124 -0.000000117 44 1 0.000000107 0.000000229 -0.000000289 45 1 -0.000000150 -0.000000278 -0.000000141 46 1 0.000000454 -0.000000146 0.000000100 47 1 0.000000373 -0.000000089 -0.000000262 48 1 0.000000305 -0.000000089 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001313 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000836 RMS 0.000000212 Search for a local minimum. Step number 75 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 DE= -3.77D-11 DEPred=-1.29D-10 R= 2.93D-01 Trust test= 2.93D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00000 0.00193 0.00265 0.00367 0.00466 Eigenvalues --- 0.00600 0.00806 0.01001 0.01064 0.01437 Eigenvalues --- 0.01613 0.01764 0.01825 0.01903 0.01989 Eigenvalues --- 0.02102 0.02134 0.02176 0.02190 0.02209 Eigenvalues --- 0.02221 0.02237 0.02241 0.02261 0.02264 Eigenvalues --- 0.02300 0.02321 0.02346 0.02382 0.02436 Eigenvalues --- 0.02637 0.02959 0.03622 0.04153 0.04341 Eigenvalues --- 0.04751 0.05277 0.05313 0.05438 0.05574 Eigenvalues --- 0.05641 0.05873 0.06052 0.06402 0.06931 Eigenvalues --- 0.07550 0.07890 0.08435 0.09339 0.12002 Eigenvalues --- 0.12632 0.13771 0.15048 0.15117 0.15591 Eigenvalues --- 0.15660 0.15788 0.15929 0.15969 0.15987 Eigenvalues --- 0.16001 0.16024 0.16061 0.16495 0.17796 Eigenvalues --- 0.18298 0.18900 0.19640 0.20456 0.21343 Eigenvalues --- 0.21982 0.22169 0.22445 0.22657 0.23109 Eigenvalues --- 0.23282 0.23383 0.23630 0.23980 0.24428 Eigenvalues --- 0.24959 0.25102 0.25345 0.25664 0.26040 Eigenvalues --- 0.27146 0.28241 0.28607 0.29661 0.30908 Eigenvalues --- 0.31769 0.32845 0.34082 0.34388 0.34473 Eigenvalues --- 0.34756 0.34776 0.35042 0.35170 0.35404 Eigenvalues --- 0.35525 0.35613 0.35640 0.35727 0.35780 Eigenvalues --- 0.35920 0.36057 0.36242 0.37159 0.37604 Eigenvalues --- 0.38115 0.38719 0.40208 0.41309 0.42035 Eigenvalues --- 0.43708 0.44059 0.44464 0.45338 0.45867 Eigenvalues --- 0.46081 0.46317 0.47342 0.47520 0.47566 Eigenvalues --- 0.48065 0.48628 0.49173 0.50962 0.51681 Eigenvalues --- 0.52264 0.52544 0.53732 0.55955 0.57008 Eigenvalues --- 0.63721 0.65806 1.30804 Eigenvalue 1 is 1.28D-07 Eigenvector: D16 D15 D13 D14 D73 1 0.29487 0.26706 0.25504 0.24928 0.22222 D12 D75 A84 D74 D76 1 0.19571 0.19104 0.18911 0.17149 0.14031 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-6.08991088D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.43006. Iteration 1 RMS(Cart)= 0.00036733 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 -0.00000 0.00001 0.00001 3.28313 R2 3.25236 0.00000 0.00000 -0.00002 -0.00001 3.25235 R3 2.56799 0.00000 0.00000 -0.00002 -0.00002 2.56797 R4 2.53436 0.00000 0.00000 -0.00001 -0.00001 2.53435 R5 2.65095 0.00000 0.00000 0.00004 0.00004 2.65099 R6 1.84004 0.00000 0.00000 0.00002 0.00002 1.84006 R7 2.55414 0.00000 -0.00000 -0.00006 -0.00006 2.55408 R8 2.54570 -0.00000 -0.00000 0.00002 0.00002 2.54572 R9 2.72666 0.00000 0.00000 -0.00004 -0.00003 2.72662 R10 2.48936 0.00000 0.00000 0.00000 0.00000 2.48937 R11 2.56827 -0.00000 -0.00000 -0.00004 -0.00004 2.56822 R12 2.48546 -0.00000 -0.00000 0.00003 0.00003 2.48549 R13 2.45421 0.00000 0.00000 0.00004 0.00004 2.45424 R14 2.60921 0.00000 -0.00000 0.00004 0.00004 2.60925 R15 2.18567 0.00000 0.00000 0.00001 0.00001 2.18568 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 0.00001 0.00001 2.04206 R18 2.93059 -0.00000 0.00000 -0.00004 -0.00004 2.93054 R19 2.06057 0.00000 0.00000 -0.00002 -0.00002 2.06055 R20 2.05881 -0.00000 -0.00000 0.00003 0.00003 2.05884 R21 2.95057 0.00000 -0.00000 0.00002 0.00002 2.95059 R22 2.87829 -0.00000 0.00000 0.00003 0.00003 2.87832 R23 2.89797 -0.00000 0.00000 -0.00000 0.00000 2.89797 R24 2.84359 0.00000 0.00000 -0.00002 -0.00002 2.84358 R25 2.06385 0.00000 0.00000 0.00001 0.00002 2.06387 R26 2.06136 0.00000 0.00000 -0.00001 -0.00001 2.06134 R27 2.06391 -0.00000 -0.00000 -0.00002 -0.00002 2.06390 R28 2.06258 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 -0.00000 0.00000 -0.00005 -0.00005 2.57705 R30 2.03926 0.00000 0.00000 0.00002 0.00002 2.03928 R31 2.78286 -0.00000 -0.00000 -0.00002 -0.00002 2.78283 R32 2.71120 -0.00000 -0.00000 0.00004 0.00004 2.71124 R33 2.64195 -0.00000 -0.00000 -0.00003 -0.00003 2.64192 R34 2.64076 -0.00000 -0.00000 -0.00002 -0.00002 2.64074 R35 2.61441 -0.00000 -0.00000 0.00002 0.00002 2.61443 R36 2.04903 0.00000 0.00000 0.00002 0.00002 2.04905 R37 2.64087 -0.00000 -0.00000 0.00001 0.00001 2.64087 R38 2.04821 -0.00000 -0.00000 0.00001 0.00001 2.04823 R39 2.63929 -0.00000 -0.00000 0.00002 0.00002 2.63931 R40 2.61617 -0.00000 -0.00000 -0.00001 -0.00001 2.61615 R41 2.04824 -0.00000 -0.00000 -0.00000 -0.00000 2.04823 R42 2.04644 0.00000 -0.00000 0.00000 0.00000 2.04645 R43 2.62958 -0.00000 -0.00000 0.00000 0.00000 2.62958 R44 2.63054 0.00000 0.00000 -0.00001 -0.00001 2.63053 R45 2.61577 -0.00000 -0.00000 0.00002 0.00002 2.61579 R46 2.04317 0.00000 -0.00000 0.00001 0.00001 2.04318 R47 2.61484 0.00000 -0.00000 0.00002 0.00002 2.61486 R48 2.62515 0.00000 0.00000 -0.00002 -0.00002 2.62513 R49 2.04654 0.00000 0.00000 0.00001 0.00001 2.04655 R50 2.61111 0.00000 -0.00000 -0.00000 -0.00000 2.61110 R51 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 0.00000 -0.00000 0.00001 0.00001 1.55984 A2 1.87129 0.00000 -0.00000 0.00001 0.00001 1.87130 A3 1.91139 -0.00000 0.00000 -0.00004 -0.00004 1.91136 A4 2.10248 0.00000 -0.00000 0.00005 0.00005 2.10253 A5 2.26616 -0.00000 -0.00000 0.00002 0.00002 2.26618 A6 1.78736 0.00000 0.00000 0.00004 0.00004 1.78740 A7 1.78767 -0.00000 -0.00000 -0.00002 -0.00002 1.78764 A8 1.96260 -0.00000 0.00000 -0.00007 -0.00007 1.96254 A9 2.00995 -0.00000 -0.00000 0.00000 0.00000 2.00995 A10 2.12365 0.00000 -0.00000 0.00000 0.00000 2.12366 A11 2.14956 0.00000 0.00000 -0.00001 -0.00001 2.14956 A12 1.92835 0.00000 0.00000 0.00002 0.00002 1.92837 A13 2.14303 -0.00000 -0.00000 -0.00001 -0.00001 2.14302 A14 2.21180 -0.00000 -0.00000 -0.00001 -0.00001 2.21179 A15 1.95291 0.00000 0.00000 -0.00013 -0.00013 1.95278 A16 1.91094 -0.00000 -0.00000 0.00009 0.00008 1.91102 A17 1.85398 -0.00000 0.00000 0.00001 0.00001 1.85399 A18 1.92479 -0.00000 0.00000 0.00004 0.00004 1.92484 A19 1.91806 -0.00000 0.00000 -0.00002 -0.00002 1.91804 A20 1.90135 0.00000 0.00000 0.00000 0.00001 1.90136 A21 1.91807 0.00000 -0.00000 -0.00011 -0.00012 1.91795 A22 1.92542 0.00000 0.00000 0.00002 0.00002 1.92544 A23 1.86602 -0.00000 -0.00000 0.00004 0.00004 1.86605 A24 1.91941 -0.00000 -0.00000 0.00005 0.00005 1.91946 A25 1.90637 0.00000 0.00000 0.00002 0.00002 1.90639 A26 1.92782 -0.00000 0.00000 -0.00002 -0.00002 1.92781 A27 1.93838 -0.00000 0.00000 -0.00006 -0.00006 1.93832 A28 1.92829 0.00000 0.00000 0.00009 0.00009 1.92838 A29 1.88523 -0.00000 -0.00000 0.00005 0.00005 1.88528 A30 1.91050 -0.00000 -0.00000 -0.00001 -0.00001 1.91049 A31 1.90815 0.00000 0.00000 -0.00008 -0.00008 1.90807 A32 1.89248 0.00000 0.00000 0.00001 0.00002 1.89249 A33 1.91399 -0.00000 -0.00000 0.00003 0.00003 1.91402 A34 1.93145 -0.00000 -0.00000 -0.00003 -0.00003 1.93142 A35 1.93000 0.00000 0.00000 -0.00003 -0.00003 1.92997 A36 1.90150 0.00000 -0.00000 0.00002 0.00002 1.90151 A37 1.89358 0.00000 0.00000 0.00002 0.00002 1.89360 A38 1.89263 0.00000 -0.00000 -0.00001 -0.00001 1.89261 A39 1.98376 -0.00000 0.00000 0.00001 0.00002 1.98378 A40 2.13780 0.00000 0.00000 -0.00002 -0.00002 2.13778 A41 2.16149 -0.00000 -0.00000 0.00000 0.00000 2.16149 A42 1.92862 0.00000 0.00000 -0.00001 -0.00001 1.92861 A43 2.11513 0.00000 0.00000 0.00008 0.00008 2.11521 A44 2.23918 -0.00000 -0.00000 -0.00006 -0.00006 2.23912 A45 1.98987 -0.00000 -0.00000 0.00005 0.00005 1.98993 A46 2.08302 0.00000 0.00000 0.00004 0.00004 2.08306 A47 2.21023 -0.00000 -0.00000 -0.00009 -0.00009 2.21014 A48 2.11537 -0.00000 -0.00000 -0.00010 -0.00010 2.11527 A49 2.09193 -0.00000 0.00000 0.00006 0.00006 2.09199 A50 2.07588 0.00000 0.00000 0.00005 0.00005 2.07593 A51 2.10804 -0.00000 -0.00000 -0.00001 -0.00001 2.10803 A52 2.09622 -0.00000 -0.00000 -0.00007 -0.00007 2.09615 A53 2.07873 0.00000 0.00000 0.00008 0.00008 2.07882 A54 2.09142 -0.00000 -0.00000 -0.00003 -0.00003 2.09139 A55 2.10213 0.00000 0.00000 0.00002 0.00002 2.10215 A56 2.08959 0.00000 0.00000 0.00000 0.00000 2.08960 A57 2.09402 -0.00000 -0.00000 0.00002 0.00002 2.09404 A58 2.09751 -0.00000 0.00000 -0.00003 -0.00003 2.09747 A59 2.09166 0.00000 0.00000 0.00002 0.00002 2.09167 A60 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A61 2.08973 0.00000 0.00000 -0.00002 -0.00002 2.08971 A62 2.10055 -0.00000 -0.00000 0.00002 0.00002 2.10057 A63 2.10640 -0.00000 -0.00000 -0.00003 -0.00003 2.10638 A64 2.08100 0.00000 0.00000 -0.00000 -0.00000 2.08099 A65 2.09578 0.00000 -0.00000 0.00003 0.00003 2.09581 A66 2.10508 0.00000 0.00000 -0.00001 -0.00001 2.10507 A67 2.13234 -0.00000 -0.00000 0.00002 0.00002 2.13236 A68 2.04530 0.00000 -0.00000 -0.00000 -0.00000 2.04530 A69 2.09118 -0.00000 0.00000 -0.00000 -0.00000 2.09118 A70 2.09001 -0.00000 -0.00000 0.00003 0.00003 2.09004 A71 2.10194 0.00000 0.00000 -0.00002 -0.00002 2.10192 A72 2.07174 -0.00000 -0.00000 0.00001 0.00001 2.07174 A73 2.07411 -0.00000 -0.00000 0.00000 0.00000 2.07411 A74 2.13734 0.00000 0.00000 -0.00001 -0.00001 2.13733 A75 2.06441 -0.00000 -0.00000 0.00000 0.00000 2.06441 A76 2.09257 0.00000 0.00000 -0.00003 -0.00003 2.09254 A77 2.12621 -0.00000 -0.00000 0.00003 0.00003 2.12623 A78 2.07805 -0.00000 0.00000 -0.00001 -0.00001 2.07804 A79 2.12719 0.00000 -0.00000 0.00002 0.00002 2.12720 A80 2.07795 0.00000 0.00000 -0.00001 -0.00001 2.07794 A81 2.07980 -0.00000 0.00000 -0.00001 -0.00001 2.07978 A82 2.05327 0.00000 -0.00000 -0.00000 -0.00000 2.05326 A83 2.15009 0.00000 -0.00000 0.00002 0.00002 2.15011 A84 3.13951 -0.00000 -0.00000 -0.00036 -0.00037 3.13914 A85 3.14453 -0.00000 -0.00000 -0.00007 -0.00007 3.14446 D1 -0.00088 0.00000 -0.00000 -0.00004 -0.00004 -0.00092 D2 3.12333 -0.00000 0.00000 -0.00019 -0.00019 3.12314 D3 0.00786 -0.00000 0.00000 0.00012 0.00012 0.00798 D4 -3.11159 0.00000 0.00000 -0.00003 -0.00003 -3.11161 D5 1.15825 -0.00000 -0.00000 0.00005 0.00005 1.15830 D6 -0.96104 0.00000 0.00000 0.00005 0.00005 -0.96099 D7 -3.05790 0.00000 0.00000 0.00003 0.00003 -3.05787 D8 0.00898 -0.00000 0.00000 -0.00018 -0.00018 0.00880 D9 3.07334 -0.00000 0.00000 0.00022 0.00022 3.07356 D10 -0.01112 0.00000 -0.00000 0.00008 0.00007 -0.01105 D11 3.13155 0.00000 -0.00000 -0.00003 -0.00004 3.13151 D12 -3.06600 0.00000 -0.00000 -0.00037 -0.00037 -3.06637 D13 0.07667 -0.00000 -0.00000 -0.00048 -0.00048 0.07619 D14 -1.59050 -0.00000 -0.00001 -0.00048 -0.00048 -1.59098 D15 2.55321 -0.00000 -0.00000 -0.00051 -0.00051 2.55271 D16 0.50266 -0.00000 -0.00000 -0.00056 -0.00056 0.50210 D17 1.45624 0.00000 -0.00001 0.00001 0.00000 1.45625 D18 -0.68323 0.00000 -0.00000 -0.00002 -0.00002 -0.68325 D19 -2.73378 0.00000 -0.00000 -0.00007 -0.00008 -2.73386 D20 -0.00430 0.00000 0.00000 0.00023 0.00023 -0.00407 D21 3.13073 0.00000 0.00000 0.00001 0.00002 3.13074 D22 -0.00208 -0.00000 -0.00000 -0.00019 -0.00019 -0.00227 D23 -3.13699 -0.00000 -0.00001 0.00003 0.00003 -3.13696 D24 0.00781 -0.00000 0.00000 0.00006 0.00006 0.00787 D25 -3.13491 0.00000 0.00000 0.00017 0.00018 -3.13473 D26 -0.00636 -0.00000 -0.00000 -0.00004 -0.00004 -0.00640 D27 -3.13029 0.00000 -0.00000 0.00011 0.00011 -3.13019 D28 0.01277 0.00000 0.00000 0.00014 0.00014 0.01291 D29 -3.13988 -0.00000 0.00000 0.00018 0.00018 -3.13970 D30 0.88829 -0.00000 -0.00000 -0.00021 -0.00021 0.88808 D31 3.01117 0.00000 -0.00000 -0.00022 -0.00022 3.01094 D32 -1.15368 0.00000 -0.00000 -0.00020 -0.00020 -1.15388 D33 3.01984 -0.00000 -0.00001 -0.00015 -0.00016 3.01969 D34 -1.14046 0.00000 -0.00001 -0.00017 -0.00017 -1.14063 D35 0.97788 -0.00000 -0.00001 -0.00014 -0.00015 0.97773 D36 -1.16693 -0.00000 -0.00000 -0.00013 -0.00013 -1.16706 D37 0.95595 0.00000 -0.00000 -0.00014 -0.00015 0.95580 D38 3.07429 -0.00000 -0.00000 -0.00012 -0.00013 3.07416 D39 -1.01743 -0.00000 -0.00001 -0.00019 -0.00020 -1.01763 D40 1.10609 -0.00000 -0.00001 -0.00019 -0.00020 1.10590 D41 -3.10976 0.00000 -0.00001 -0.00009 -0.00010 -3.10985 D42 -3.13592 -0.00000 -0.00001 -0.00010 -0.00010 -3.13602 D43 -1.01240 -0.00000 -0.00001 -0.00009 -0.00010 -1.01250 D44 1.05494 -0.00000 -0.00001 0.00001 0.00000 1.05494 D45 1.04181 -0.00000 -0.00001 -0.00014 -0.00015 1.04167 D46 -3.11785 -0.00000 -0.00001 -0.00014 -0.00014 -3.11800 D47 -1.05052 -0.00000 -0.00001 -0.00004 -0.00004 -1.05056 D48 -0.03145 0.00000 -0.00001 0.00025 0.00024 -0.03121 D49 -3.13954 0.00000 -0.00000 0.00010 0.00010 -3.13944 D50 2.04319 0.00000 -0.00001 0.00014 0.00013 2.04333 D51 -1.06489 0.00000 -0.00000 -0.00000 -0.00000 -1.06490 D52 -2.12677 -0.00000 -0.00001 0.00020 0.00020 -2.12657 D53 1.04833 -0.00000 -0.00000 0.00006 0.00006 1.04839 D54 0.99090 0.00000 0.00000 -0.00006 -0.00006 0.99083 D55 3.08909 0.00000 -0.00000 -0.00004 -0.00004 3.08905 D56 -1.09657 0.00000 0.00000 -0.00009 -0.00009 -1.09666 D57 -1.14298 0.00000 -0.00000 -0.00013 -0.00013 -1.14311 D58 0.95521 -0.00000 -0.00000 -0.00010 -0.00010 0.95511 D59 3.05274 -0.00000 -0.00000 -0.00015 -0.00015 3.05259 D60 3.06953 -0.00000 -0.00000 -0.00009 -0.00009 3.06944 D61 -1.11546 -0.00000 -0.00000 -0.00006 -0.00006 -1.11552 D62 0.98207 -0.00000 -0.00000 -0.00011 -0.00012 0.98195 D63 2.39224 -0.00000 0.00000 0.00015 0.00016 2.39240 D64 -0.76852 -0.00000 0.00001 -0.00001 -0.00001 -0.76853 D65 -1.75104 -0.00000 0.00000 0.00013 0.00013 -1.75091 D66 1.37138 -0.00000 0.00001 -0.00004 -0.00003 1.37135 D67 0.32933 0.00000 0.00000 0.00003 0.00003 0.32936 D68 -2.83143 -0.00000 0.00001 -0.00014 -0.00013 -2.83156 D69 -0.01316 -0.00000 -0.00000 -0.00017 -0.00017 -0.01333 D70 3.14045 0.00000 -0.00000 -0.00021 -0.00022 3.14023 D71 3.10429 -0.00000 -0.00000 -0.00001 -0.00001 3.10428 D72 -0.02529 -0.00000 -0.00000 -0.00005 -0.00006 -0.02534 D73 2.85374 0.00000 0.00001 -0.00042 -0.00041 2.85333 D74 -0.28882 0.00000 0.00001 -0.00033 -0.00032 -0.28913 D75 -0.30044 -0.00000 0.00001 -0.00037 -0.00036 -0.30080 D76 2.84019 -0.00000 0.00001 -0.00028 -0.00027 2.83992 D77 3.12812 -0.00000 -0.00000 0.00003 0.00003 3.12814 D78 -0.03432 -0.00000 -0.00000 0.00004 0.00004 -0.03427 D79 -0.01252 -0.00000 -0.00000 -0.00006 -0.00006 -0.01259 D80 3.10823 -0.00000 0.00000 -0.00005 -0.00005 3.10818 D81 -3.13130 0.00000 0.00000 -0.00016 -0.00016 -3.13145 D82 0.00514 -0.00000 -0.00000 0.00010 0.00010 0.00524 D83 0.00936 0.00000 0.00000 -0.00007 -0.00007 0.00928 D84 -3.13739 0.00000 -0.00000 0.00018 0.00018 -3.13721 D85 0.00666 0.00000 0.00000 0.00014 0.00014 0.00680 D86 3.13845 0.00000 0.00000 0.00006 0.00006 3.13852 D87 -3.11430 0.00000 -0.00000 0.00013 0.00013 -3.11417 D88 0.01749 0.00000 -0.00000 0.00005 0.00005 0.01754 D89 3.14112 -0.00000 0.00000 -0.00016 -0.00016 3.14096 D90 0.00250 0.00000 0.00000 -0.00009 -0.00009 0.00241 D91 0.00925 0.00000 0.00000 -0.00008 -0.00008 0.00917 D92 -3.12936 0.00000 0.00000 -0.00001 -0.00001 -3.12937 D93 3.13895 -0.00000 0.00000 0.00003 0.00003 3.13898 D94 -0.00106 0.00000 0.00000 -0.00004 -0.00004 -0.00110 D95 -0.00562 -0.00000 -0.00000 -0.00004 -0.00004 -0.00566 D96 3.13755 0.00000 0.00000 -0.00011 -0.00010 3.13744 D97 -0.00038 -0.00000 -0.00000 0.00012 0.00012 -0.00026 D98 -3.13678 0.00000 0.00000 -0.00013 -0.00013 -3.13691 D99 3.13962 -0.00000 -0.00000 0.00019 0.00019 3.13981 D100 0.00323 -0.00000 0.00000 -0.00007 -0.00007 0.00316 D101 -3.11103 -0.00000 0.00000 -0.00017 -0.00017 -3.11121 D102 0.01924 -0.00000 0.00000 -0.00011 -0.00011 0.01913 D103 -0.00132 -0.00000 -0.00000 -0.00004 -0.00004 -0.00136 D104 3.12895 -0.00000 -0.00000 0.00002 0.00002 3.12898 D105 -0.02426 0.00000 0.00001 -0.00005 -0.00004 -0.02430 D106 3.10847 -0.00000 -0.00000 0.00017 0.00016 3.10864 D107 -3.13344 0.00000 0.00001 -0.00019 -0.00018 -3.13361 D108 -0.00070 -0.00000 0.00000 0.00003 0.00003 -0.00067 D109 -3.14079 0.00000 0.00000 0.00007 0.00007 -3.14072 D110 0.00246 0.00000 0.00000 0.00001 0.00002 0.00248 D111 0.01220 0.00000 -0.00000 0.00001 0.00001 0.01221 D112 -3.12774 0.00000 0.00000 -0.00005 -0.00004 -3.12778 D113 -3.14142 0.00000 0.00000 -0.00004 -0.00004 -3.14146 D114 -0.00177 -0.00000 -0.00000 -0.00002 -0.00002 -0.00179 D115 -0.00148 -0.00000 -0.00000 0.00002 0.00002 -0.00147 D116 3.13817 -0.00000 -0.00000 0.00004 0.00004 3.13820 D117 -0.00055 -0.00000 -0.00000 -0.00003 -0.00003 -0.00058 D118 3.14123 -0.00000 -0.00000 0.00008 0.00008 3.14131 D119 -3.14016 0.00000 0.00000 -0.00005 -0.00005 -3.14021 D120 0.00162 -0.00000 -0.00000 0.00006 0.00006 0.00168 D121 3.13451 -0.00000 -0.00001 0.00022 0.00021 3.13472 D122 0.00165 0.00000 0.00000 0.00001 0.00001 0.00166 D123 -0.00726 -0.00000 -0.00001 0.00011 0.00010 -0.00716 D124 -3.14012 0.00000 0.00000 -0.00011 -0.00010 -3.14022 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001832 0.000006 NO RMS Displacement 0.000367 0.000004 NO Predicted change in Energy=-4.498499D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003677 7.875953 6.630967 2 9 0 -2.037100 10.799193 2.860069 3 9 0 2.341489 9.516769 -0.057910 4 8 0 1.068519 8.394360 4.422464 5 7 0 1.132774 11.116064 5.112576 6 7 0 2.111631 10.809904 5.992816 7 7 0 2.806824 12.409860 4.557010 8 7 0 -0.505418 7.375356 6.474938 9 7 0 3.789748 4.383368 12.018600 10 6 0 3.088249 11.611651 5.620337 11 6 0 1.572190 12.064684 4.262981 12 6 0 -0.112431 10.387182 5.120478 13 6 0 -0.073882 9.166633 4.164610 14 6 0 -1.363255 8.305179 4.347182 15 6 0 -1.347160 7.085425 3.417832 16 6 0 -1.492414 7.846378 5.774455 17 6 0 -2.215629 7.205556 8.006329 18 6 0 -0.890103 7.012605 7.750443 19 6 0 3.003288 4.832193 11.299028 20 6 0 0.112472 6.460836 8.677255 21 6 0 -0.129433 6.399199 10.052831 22 6 0 0.812131 5.864567 10.914041 23 6 0 2.024231 5.386560 10.408769 24 6 0 2.280324 5.453524 9.037418 25 6 0 1.330496 5.986671 8.182919 26 6 0 0.038671 9.658372 2.727433 27 6 0 1.154772 9.346457 1.957148 28 6 0 1.256723 9.832059 0.664919 29 6 0 0.282724 10.631312 0.092891 30 6 0 -0.835944 10.950878 0.851988 31 6 0 -0.934698 10.462027 2.140580 32 1 0 4.037340 11.627591 6.136485 33 1 0 0.963116 12.461864 3.463605 34 1 0 0.964683 8.014546 5.313020 35 1 0 -2.224943 8.931569 4.106502 36 1 0 -2.763462 6.974136 8.906811 37 1 0 -1.055134 6.790127 10.460245 38 1 0 0.620066 5.822084 11.979917 39 1 0 3.222607 5.085791 8.647972 40 1 0 1.524470 6.035923 7.118638 41 1 0 1.941771 8.734716 2.375969 42 1 0 0.406623 10.991072 -0.921054 43 1 0 -1.633274 11.572213 0.462425 44 1 0 -0.927838 11.056935 4.845692 45 1 0 -0.261620 10.050525 6.145852 46 1 0 -0.449461 6.494228 3.603583 47 1 0 -2.225688 6.459377 3.588365 48 1 0 -1.344730 7.399533 2.372539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.868190 0.000000 3 F 8.718037 5.415834 0.000000 4 O 4.661439 4.227194 4.791034 0.000000 5 N 5.469375 3.901576 5.545508 2.808568 0.000000 6 N 5.931416 5.198672 6.191634 3.064138 1.351562 7 N 7.656340 5.379355 5.466626 4.377676 2.187466 8 N 2.552693 5.209221 7.441010 2.779981 4.304951 9 N 9.347479 12.609268 13.201945 9.010795 10.004093 10 C 7.217228 5.877786 6.098252 3.983110 2.080219 11 C 6.640135 4.073893 5.074819 3.708153 1.347137 12 C 4.116692 2.997258 5.796124 2.419340 1.442867 13 C 4.041346 2.867281 4.877119 1.402845 2.480915 14 C 2.844450 2.980885 5.881999 2.434573 3.836282 15 C 3.700436 3.818270 5.621240 2.925423 5.026756 16 C 1.737356 4.184429 7.176734 2.947294 4.245062 17 C 1.721067 6.279338 9.546779 5.004295 5.905733 18 C 2.542792 6.290438 8.813876 4.101328 5.280981 19 C 8.193833 11.498984 12.302979 7.982449 9.014325 20 C 3.987510 7.568464 9.518947 4.770302 5.951395 21 C 4.706509 8.644938 10.865164 6.092354 6.946085 22 C 6.078716 9.865856 11.664529 6.971811 7.831860 23 C 6.763780 10.137744 11.256582 6.767280 7.853125 24 C 6.291251 9.239911 9.961862 5.604889 6.984671 25 C 4.976243 7.926777 9.021915 4.472875 5.981369 26 C 5.260275 2.372317 3.616788 2.351903 3.001805 27 C 6.426482 3.621291 2.344731 2.644185 3.617833 28 C 7.587562 4.074715 1.341121 4.027598 4.630948 29 C 7.819135 3.614836 2.345945 4.936257 5.114177 30 C 6.895712 2.344819 3.602869 4.786551 4.696355 31 C 5.579609 1.358910 4.057126 3.673571 3.678989 32 H 7.993449 6.951257 6.760327 4.712276 3.121948 33 H 6.840922 3.482819 4.793179 4.180324 2.135196 34 H 4.183787 4.773042 5.744490 0.973720 3.112531 35 H 2.844939 2.253197 6.207825 3.351912 4.130189 36 H 2.459764 7.191783 10.625052 6.067164 6.836113 37 H 4.431614 8.648672 11.384340 6.598352 7.217911 38 H 6.779466 10.723981 12.709181 7.995799 8.686166 39 H 7.114768 9.685416 9.808278 5.782875 7.295932 40 H 4.911991 7.314980 8.017896 3.611021 5.475906 41 H 6.580269 4.508639 2.587499 2.250901 3.716761 42 H 8.852522 4.506162 2.581141 5.977810 6.078454 43 H 7.320605 2.551340 4.504923 5.751551 5.429824 44 H 4.197018 2.289015 6.091464 3.354679 2.078664 45 H 3.533126 3.809095 6.748907 2.735364 2.036509 46 H 4.195026 4.648239 5.507421 2.566190 5.112914 47 H 3.445197 4.404541 6.595610 3.910458 5.940305 48 H 4.594921 3.503533 4.896732 3.318983 5.240079 6 7 8 9 10 6 N 0.000000 7 N 2.259356 0.000000 8 N 4.344826 6.324209 0.000000 9 N 8.968083 11.003001 7.624476 0.000000 10 C 1.317316 1.359044 5.620585 9.678736 0.000000 11 C 2.204042 1.315265 5.585607 11.138663 2.084728 12 C 2.426133 3.595938 3.325672 9.942679 3.463168 13 C 3.289247 4.355567 2.955082 9.974589 4.253978 14 C 4.588746 5.855082 2.475439 10.039158 5.689425 15 C 5.697853 6.848570 3.184099 10.376037 6.708994 16 C 4.671115 6.386783 1.298730 8.881611 5.931569 17 C 5.980864 8.012965 2.301915 7.754200 7.296420 18 C 5.149675 7.279811 1.380756 6.857919 6.443281 19 C 8.042634 10.144675 6.484639 1.156610 8.843969 20 C 5.487918 7.721841 2.463399 5.385427 6.688116 21 C 6.400031 8.657580 3.727676 4.825744 7.561093 22 C 7.096725 9.339780 4.870735 3.504312 8.138365 23 C 6.994350 9.175090 5.082269 2.591332 7.925463 24 C 6.163511 8.291071 4.245009 3.508709 7.088844 25 C 5.354465 7.522241 2.866396 4.830213 6.426267 26 C 4.035582 4.310535 4.421763 11.323517 4.635096 27 C 4.398167 4.344306 5.201143 11.524243 4.721058 28 C 5.483934 4.918967 6.549568 12.845642 5.574728 29 C 6.179475 5.427953 7.207838 13.912532 6.275723 30 C 5.927579 5.396812 6.671670 13.755815 6.210722 31 C 4.923502 4.861294 5.338397 12.523808 5.441916 32 H 2.097047 2.149617 6.231589 9.334846 1.080480 33 H 3.231868 2.144178 6.090754 12.101235 3.144924 34 H 3.097037 4.825331 1.979851 8.132112 4.188453 35 H 5.088438 6.133526 3.314823 10.929956 6.140402 36 H 6.853540 8.916050 3.342715 7.703238 8.157816 37 H 6.793005 9.019107 4.065385 5.629729 7.989957 38 H 7.934008 10.162689 5.829594 3.481132 8.947361 39 H 6.406995 8.399454 4.884911 3.489438 7.195239 40 H 4.939952 6.988093 2.515726 5.645534 5.981559 41 H 4.173349 4.360268 4.963682 10.739161 4.485207 42 H 7.123305 6.146797 8.282869 14.917839 7.096903 43 H 6.722400 6.097684 7.418624 14.650387 6.992738 44 H 3.258112 3.982644 4.048074 10.873947 4.127559 45 H 2.496477 4.184045 2.706338 9.111499 3.732948 46 H 5.558119 6.819612 3.004030 9.656041 6.539931 47 H 6.597031 7.853197 3.482908 10.562393 7.675465 48 H 6.056688 6.863723 4.187446 11.336076 6.923975 11 12 13 14 15 11 C 0.000000 12 C 2.527303 0.000000 13 C 3.334356 1.550777 0.000000 14 C 4.770514 2.548977 1.561383 0.000000 15 C 5.833515 3.914736 2.551537 1.533542 0.000000 16 C 5.428670 2.964410 2.519307 1.504755 2.480690 17 C 7.209116 4.782710 4.815777 3.914725 4.671507 18 C 6.614287 4.348478 4.261955 3.671077 4.357261 19 C 10.191316 8.873561 8.896981 8.913837 9.279909 20 C 7.281463 5.302587 5.264981 4.932433 5.493830 21 C 8.277415 6.342901 6.506375 6.140806 6.780633 22 C 9.124458 7.407714 7.565942 7.335702 7.895960 23 C 9.086935 7.585351 7.594771 7.532345 7.945163 24 C 8.185606 6.738596 6.563057 6.588316 6.884874 25 C 7.236475 5.552033 5.313308 5.229211 5.575227 26 C 3.240358 2.506125 1.523140 2.533795 3.002871 27 C 3.588852 3.563084 2.532748 3.624497 3.674986 28 C 4.246196 4.694119 3.802780 4.770189 4.680035 29 C 4.594227 5.048998 4.341814 5.120462 5.126896 30 C 4.321405 4.365918 3.838976 4.415220 4.667614 31 C 3.654802 3.092171 2.552597 3.115245 3.633585 32 H 3.126985 4.448762 5.181385 6.588357 7.550840 33 H 1.080613 2.864670 3.524957 4.844661 5.851971 34 H 4.227915 2.612785 1.929966 2.537046 3.130435 35 H 4.925354 2.758562 2.164646 1.092153 2.157085 36 H 8.141051 5.745708 5.876168 4.952016 5.669849 37 H 8.551600 6.506965 6.800415 6.305541 7.054648 38 H 9.971344 8.272156 8.529161 8.267887 8.875546 39 H 8.405770 7.188215 6.900771 7.063383 7.227425 40 H 6.671058 5.060192 4.591553 4.601026 4.800383 41 H 3.845268 3.805616 2.729220 3.872128 3.823964 42 H 5.420831 6.093785 5.424338 6.172585 6.095552 43 H 4.996173 5.041302 4.682381 5.083086 5.380293 44 H 2.757762 1.090397 2.183199 2.830240 4.241168 45 H 3.311329 1.089489 2.177575 2.737708 4.172806 46 H 5.962537 4.191616 2.756367 2.160440 1.090817 47 H 6.804296 4.716024 3.505932 2.174070 1.092168 48 H 5.817716 4.242143 2.819435 2.172500 1.091470 16 17 18 19 20 16 C 0.000000 17 C 2.432068 0.000000 18 C 2.227664 1.363718 0.000000 19 C 7.734181 6.611491 5.701329 0.000000 20 C 3.594667 2.534719 1.472612 4.228829 0.000000 21 C 4.717684 3.031599 2.501174 3.717857 1.398044 22 C 5.971084 4.406855 3.771465 2.452586 2.418320 23 C 6.316198 5.201622 4.266621 1.434726 2.794106 24 C 5.532290 4.934202 3.760139 2.454304 2.417432 25 C 4.150666 3.753914 2.484077 3.720375 1.397420 26 C 3.861592 6.242189 5.752682 10.273909 6.755003 27 C 4.881564 7.248148 6.571959 10.538800 7.387356 28 C 6.132540 8.535341 7.922300 11.879959 8.767666 29 C 6.571692 8.977754 8.550361 12.907701 9.545321 30 C 5.856583 8.192409 7.943653 12.701129 9.071647 31 C 4.511953 6.830257 6.585672 11.449015 7.735258 32 H 6.708713 7.883548 6.941373 8.596426 6.968175 33 H 5.715975 7.639995 7.176756 11.125108 7.994878 34 H 2.505699 4.245322 3.222600 7.079235 3.802414 35 H 2.120449 4.264722 4.329264 9.791410 5.697351 36 H 3.491134 1.079140 2.201848 6.600457 2.930387 37 H 4.823225 2.746094 2.723923 4.583433 2.156569 38 H 6.860619 5.073910 4.646116 2.668940 3.401945 39 H 6.173278 5.871926 4.629531 2.672174 3.400668 40 H 3.766453 4.018007 2.680159 4.594729 2.145594 41 H 4.912482 7.164025 6.314282 9.796810 6.944283 42 H 7.637099 10.045123 9.628321 13.928563 10.617772 43 H 6.489942 8.735978 8.628878 13.577833 9.831441 44 H 3.389546 5.145984 4.979519 9.790133 6.073487 45 H 2.551678 3.920889 3.492659 8.027816 4.408380 46 H 2.762018 4.796823 4.202300 8.596727 5.104804 47 H 2.690809 4.480546 4.405990 9.457497 5.600339 48 H 3.434314 5.704006 5.410938 10.255667 6.538657 21 22 23 24 25 21 C 0.000000 22 C 1.383495 0.000000 23 C 2.406324 1.397489 0.000000 24 C 2.780700 2.417904 1.396664 0.000000 25 C 2.407934 2.782560 2.407449 1.384409 0.000000 26 C 8.019472 9.056034 9.010757 7.907065 6.701681 27 C 8.710659 9.615971 9.373720 8.157942 7.076670 28 C 10.091523 10.999234 10.737510 9.503582 8.444688 29 C 10.829637 11.836360 11.702888 10.526369 9.387175 30 C 10.289434 11.394369 11.422535 10.340856 9.114788 31 C 8.930775 10.057916 10.142908 9.109767 7.853011 32 H 7.748280 8.151040 7.826588 7.044262 6.582923 33 H 9.020391 9.952694 9.971017 9.050926 8.020911 34 H 5.125645 6.001426 5.830575 4.707535 3.533045 35 H 6.794327 8.060577 8.386962 7.530482 6.158794 36 H 2.929509 4.247939 5.262915 5.269638 4.273125 37 H 1.084312 2.132903 3.384544 3.864741 3.394553 38 H 2.146735 1.083875 2.151712 3.398616 3.866393 39 H 3.864562 3.398817 2.151040 1.083879 2.146612 40 H 3.387750 3.865472 3.390633 2.142947 1.082933 41 H 8.287263 9.078134 8.703035 7.433421 6.453376 42 H 11.907930 12.904068 12.743315 11.547569 10.429759 43 H 10.999886 12.157035 12.270672 11.237665 9.979390 44 H 7.031802 8.173924 8.474413 7.698122 6.476475 45 H 5.349218 6.435123 6.719385 5.996253 4.816574 46 H 6.457882 7.445192 7.325068 6.169388 4.939248 47 H 6.796119 7.952841 8.107444 7.141993 5.829221 48 H 7.839930 8.942339 8.943319 7.832534 6.550842 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401620 1.384218 0.000000 29 C 2.819039 2.426267 1.383725 0.000000 30 C 2.439840 2.785408 2.380338 1.389161 0.000000 31 C 1.392015 2.375716 2.716019 2.388263 1.381737 32 H 5.611490 5.565935 6.394826 7.184340 7.220301 33 H 3.042386 3.465820 3.851587 3.895583 3.512868 34 H 3.200770 3.615522 4.999348 5.878970 5.636055 35 H 2.748458 4.026701 4.977687 5.028577 4.074161 36 H 7.296697 8.323357 9.605123 10.016953 9.187490 37 H 8.319833 9.149926 10.514106 11.136722 10.472750 38 H 10.033125 10.637810 12.021414 12.827465 12.339178 39 H 8.130113 8.197337 9.493202 10.610614 10.566383 40 H 5.883232 6.143069 7.492184 8.486498 8.306579 41 H 2.144401 1.081206 2.145027 3.400288 3.866471 42 H 3.901657 3.398313 2.140395 1.082988 2.165471 43 H 3.404180 3.867995 3.379530 2.166309 1.083305 44 H 2.716089 3.950530 4.873550 4.922980 3.996169 45 H 3.453918 4.477401 5.691548 6.105077 5.400508 46 H 3.319295 3.663266 4.763184 5.475081 5.251893 47 H 4.012742 4.735357 5.661157 5.992955 5.439920 48 H 2.672471 3.195399 3.949773 4.276657 3.896536 31 32 33 34 35 31 C 0.000000 32 H 6.484363 0.000000 33 H 3.058013 4.158263 0.000000 34 H 4.434207 4.813877 4.816532 0.000000 35 H 2.805688 7.113758 4.800002 3.531335 0.000000 36 H 7.828898 8.693690 8.580852 5.281746 5.211958 37 H 9.094734 8.247984 9.230108 5.663283 6.806193 38 H 10.989036 8.917812 10.804255 7.026603 8.930489 39 H 9.409211 7.054538 9.294590 4.979732 8.067884 40 H 7.100632 6.208534 7.413980 2.736524 5.613896 41 H 3.363493 5.186677 4.004041 3.177989 4.516082 42 H 3.384173 7.962168 4.658128 6.930716 6.036805 43 H 2.129958 8.022087 4.066916 6.552454 4.538983 44 H 2.769765 5.161859 2.731245 3.613331 2.597318 45 H 4.082227 4.579114 3.809066 2.518460 3.043953 46 H 4.256673 7.273128 6.134137 2.689488 3.057106 47 H 4.447915 8.510515 6.798080 3.946068 2.525906 48 H 3.098516 7.810918 5.669548 3.789203 2.475588 36 37 38 39 40 36 H 0.000000 37 H 2.316333 0.000000 38 H 4.713753 2.460245 0.000000 39 H 6.282186 4.948552 4.291526 0.000000 40 H 4.739637 4.288300 4.949313 2.474931 0.000000 41 H 8.239584 8.838460 10.122556 7.368393 5.472708 42 H 11.080259 12.219600 13.899606 11.591737 9.509981 43 H 9.681285 11.097702 13.068823 11.517657 9.215586 44 H 6.044125 7.053017 8.983142 8.205979 6.032467 45 H 4.831798 5.465697 7.259022 6.561175 4.500384 46 H 5.805957 6.889717 8.471046 6.396377 4.057346 47 H 5.370293 6.978705 8.883839 7.561103 5.167768 48 H 6.700035 8.115801 9.932295 8.099076 5.711147 41 42 43 44 45 41 H 0.000000 42 H 4.279974 0.000000 43 H 4.949139 2.532374 0.000000 44 H 4.441496 5.919501 4.469472 0.000000 45 H 4.560515 7.160471 6.041383 1.774014 0.000000 46 H 3.499258 6.436367 6.087217 4.752891 4.375576 47 H 4.900488 6.913767 6.021922 4.939922 4.826453 48 H 3.547367 5.178237 4.598157 4.434735 4.736959 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771032 1.771500 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338057 0.0735378 0.0655799 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1088359119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0677299196 Hartrees. 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-44707.chk" B after Tr= 0.000041 -0.000095 0.000122 Rot= 1.000000 0.000003 -0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827034 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004384 -0.000004757 -0.000008783 2 9 -0.000003551 0.000008550 0.000009103 3 9 0.000004239 0.000001068 -0.000000912 4 8 -0.000015112 -0.000004306 -0.000007521 5 7 0.000007797 0.000059508 -0.000000635 6 7 0.000019278 -0.000035269 0.000009607 7 7 -0.000016156 -0.000018719 -0.000026662 8 7 -0.000026496 0.000013186 0.000010924 9 7 0.000002104 -0.000001334 -0.000015558 10 6 -0.000005598 0.000016272 0.000032578 11 6 -0.000003566 0.000003801 -0.000008067 12 6 -0.000002668 -0.000021147 0.000004788 13 6 0.000000991 -0.000004526 0.000012596 14 6 0.000002665 -0.000000538 -0.000016254 15 6 -0.000006567 0.000001225 -0.000002315 16 6 0.000017592 -0.000007249 0.000008079 17 6 -0.000014492 0.000013525 0.000007224 18 6 0.000026602 -0.000008318 -0.000018282 19 6 -0.000022941 0.000009697 0.000021344 20 6 -0.000006595 0.000003264 -0.000004589 21 6 0.000000431 -0.000011855 0.000013476 22 6 -0.000000294 0.000004762 0.000001933 23 6 0.000015964 -0.000008564 -0.000010932 24 6 0.000000079 -0.000001882 0.000009710 25 6 0.000009545 0.000015754 -0.000002531 26 6 0.000011351 -0.000012866 0.000006849 27 6 0.000006406 0.000002385 -0.000009756 28 6 -0.000011605 0.000001117 0.000009045 29 6 0.000016626 -0.000002387 -0.000004334 30 6 -0.000005788 -0.000000845 0.000000706 31 6 -0.000007714 -0.000011511 -0.000002437 32 1 -0.000001193 -0.000002347 0.000000250 33 1 -0.000000197 0.000003408 0.000005585 34 1 -0.000000681 0.000001379 -0.000011478 35 1 0.000007562 0.000005245 0.000004332 36 1 -0.000002694 0.000002794 -0.000009277 37 1 0.000011631 -0.000006480 0.000005652 38 1 0.000001219 0.000001612 -0.000005059 39 1 -0.000001641 -0.000002962 -0.000002459 40 1 -0.000001831 -0.000006501 -0.000001041 41 1 -0.000003457 0.000001847 0.000001597 42 1 -0.000002019 0.000000852 0.000003148 43 1 0.000002570 0.000001092 0.000000074 44 1 -0.000002851 0.000007447 -0.000002393 45 1 0.000002113 0.000004775 -0.000008298 46 1 0.000004046 -0.000001831 0.000002102 47 1 -0.000002513 -0.000006207 -0.000000112 48 1 0.000001794 -0.000002164 -0.000001018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059508 RMS 0.000011024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031320 RMS 0.000007674 Search for a local minimum. Step number 76 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 DE= 4.74D-08 DEPred=-4.50D-10 R=-1.05D+02 Trust test=-1.05D+02 RLast= 1.88D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00000 0.00200 0.00262 0.00348 0.00484 Eigenvalues --- 0.00642 0.00751 0.01014 0.01054 0.01579 Eigenvalues --- 0.01658 0.01816 0.01888 0.01982 0.02051 Eigenvalues --- 0.02119 0.02148 0.02178 0.02187 0.02208 Eigenvalues --- 0.02226 0.02240 0.02253 0.02261 0.02289 Eigenvalues --- 0.02300 0.02331 0.02354 0.02386 0.02492 Eigenvalues --- 0.02640 0.02909 0.03789 0.04213 0.04434 Eigenvalues --- 0.05058 0.05246 0.05281 0.05455 0.05549 Eigenvalues --- 0.05620 0.05764 0.06368 0.06774 0.07321 Eigenvalues --- 0.07611 0.07879 0.08379 0.09327 0.12212 Eigenvalues --- 0.13076 0.14041 0.14748 0.15173 0.15585 Eigenvalues --- 0.15637 0.15785 0.15935 0.15965 0.16001 Eigenvalues --- 0.16005 0.16040 0.16078 0.16540 0.17426 Eigenvalues --- 0.18425 0.19408 0.19561 0.20350 0.21115 Eigenvalues --- 0.22008 0.22094 0.22598 0.22638 0.23099 Eigenvalues --- 0.23317 0.23593 0.23819 0.24140 0.24605 Eigenvalues --- 0.24981 0.25115 0.25524 0.25936 0.26046 Eigenvalues --- 0.27236 0.28541 0.28831 0.29840 0.31138 Eigenvalues --- 0.32101 0.33067 0.34086 0.34253 0.34447 Eigenvalues --- 0.34632 0.34790 0.35007 0.35198 0.35443 Eigenvalues --- 0.35525 0.35610 0.35638 0.35722 0.35857 Eigenvalues --- 0.35913 0.36050 0.36221 0.37040 0.37710 Eigenvalues --- 0.38078 0.38724 0.39752 0.41245 0.42322 Eigenvalues --- 0.43944 0.44038 0.45233 0.45328 0.45789 Eigenvalues --- 0.46078 0.46265 0.47357 0.47408 0.47652 Eigenvalues --- 0.47829 0.48697 0.49239 0.50936 0.51820 Eigenvalues --- 0.52125 0.52841 0.53865 0.55905 0.56975 Eigenvalues --- 0.63845 0.65684 1.30819 Eigenvalue 1 is 3.99D-08 Eigenvector: D16 D15 D75 D76 D73 1 -0.29549 -0.29310 0.27698 0.27496 0.26274 D74 D14 D67 D65 D63 1 0.26073 -0.25497 0.20910 0.20708 0.18950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-9.50774923D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.02041 0.96168 0.01792 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00037249 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28313 -0.00000 -0.00001 -0.00000 -0.00001 3.28312 R2 3.25235 0.00001 0.00001 0.00000 0.00002 3.25236 R3 2.56797 0.00001 0.00002 0.00000 0.00002 2.56799 R4 2.53435 0.00000 0.00001 0.00000 0.00001 2.53436 R5 2.65099 -0.00001 -0.00004 -0.00000 -0.00004 2.65095 R6 1.84006 -0.00001 -0.00002 0.00000 -0.00002 1.84004 R7 2.55408 0.00002 0.00006 0.00000 0.00006 2.55414 R8 2.54572 -0.00001 -0.00002 -0.00000 -0.00002 2.54570 R9 2.72662 0.00001 0.00003 0.00000 0.00004 2.72666 R10 2.48937 -0.00000 -0.00000 -0.00000 -0.00000 2.48936 R11 2.56822 0.00002 0.00004 0.00000 0.00004 2.56827 R12 2.48549 -0.00002 -0.00003 -0.00000 -0.00003 2.48546 R13 2.45424 -0.00002 -0.00004 -0.00000 -0.00004 2.45421 R14 2.60925 -0.00002 -0.00004 0.00000 -0.00004 2.60921 R15 2.18568 -0.00001 -0.00001 -0.00000 -0.00001 2.18567 R16 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 -0.00000 -0.00001 -0.00000 -0.00001 2.04206 R18 2.93054 0.00002 0.00004 -0.00000 0.00004 2.93058 R19 2.06055 0.00001 0.00002 0.00000 0.00002 2.06057 R20 2.05884 -0.00001 -0.00003 -0.00000 -0.00003 2.05881 R21 2.95059 -0.00001 -0.00002 0.00000 -0.00001 2.95057 R22 2.87832 -0.00002 -0.00003 -0.00000 -0.00003 2.87829 R23 2.89797 0.00001 -0.00000 -0.00000 -0.00000 2.89797 R24 2.84358 -0.00000 0.00002 -0.00000 0.00002 2.84359 R25 2.06387 -0.00000 -0.00001 0.00000 -0.00001 2.06386 R26 2.06134 0.00000 0.00001 0.00000 0.00001 2.06136 R27 2.06390 0.00001 0.00001 0.00000 0.00002 2.06391 R28 2.06258 0.00000 0.00000 -0.00000 0.00000 2.06258 R29 2.57705 0.00002 0.00005 0.00000 0.00005 2.57710 R30 2.03928 -0.00001 -0.00002 -0.00000 -0.00002 2.03926 R31 2.78283 0.00001 0.00002 -0.00000 0.00002 2.78286 R32 2.71124 -0.00001 -0.00004 -0.00000 -0.00004 2.71120 R33 2.64192 0.00002 0.00003 0.00000 0.00003 2.64195 R34 2.64074 0.00001 0.00002 0.00000 0.00002 2.64076 R35 2.61443 -0.00001 -0.00002 -0.00000 -0.00002 2.61441 R36 2.04905 -0.00001 -0.00002 -0.00000 -0.00002 2.04903 R37 2.64087 -0.00001 -0.00001 -0.00000 -0.00001 2.64086 R38 2.04823 -0.00001 -0.00001 -0.00000 -0.00001 2.04821 R39 2.63931 -0.00001 -0.00002 -0.00000 -0.00002 2.63929 R40 2.61615 0.00000 0.00001 -0.00000 0.00001 2.61616 R41 2.04823 0.00000 0.00000 -0.00000 0.00000 2.04824 R42 2.04645 0.00000 -0.00000 0.00000 -0.00000 2.04644 R43 2.62958 -0.00000 -0.00000 -0.00000 -0.00000 2.62958 R44 2.63053 0.00000 0.00001 0.00000 0.00001 2.63054 R45 2.61579 -0.00001 -0.00002 -0.00000 -0.00002 2.61577 R46 2.04318 -0.00000 -0.00001 -0.00000 -0.00001 2.04317 R47 2.61486 -0.00001 -0.00002 0.00000 -0.00002 2.61484 R48 2.62513 0.00001 0.00002 0.00000 0.00002 2.62515 R49 2.04655 -0.00000 -0.00001 -0.00000 -0.00001 2.04654 R50 2.61110 0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04715 -0.00000 -0.00000 0.00000 -0.00000 2.04715 A1 1.55984 -0.00000 -0.00000 -0.00000 -0.00001 1.55983 A2 1.87130 -0.00000 -0.00001 0.00000 -0.00001 1.87129 A3 1.91136 0.00002 0.00004 -0.00000 0.00004 1.91139 A4 2.10253 -0.00001 -0.00005 0.00000 -0.00005 2.10248 A5 2.26618 -0.00001 -0.00002 -0.00000 -0.00002 2.26616 A6 1.78740 -0.00002 -0.00004 -0.00000 -0.00004 1.78736 A7 1.78764 0.00001 0.00002 -0.00000 0.00002 1.78766 A8 1.96254 0.00002 0.00006 0.00000 0.00007 1.96260 A9 2.00995 -0.00000 -0.00000 0.00000 -0.00000 2.00995 A10 2.12366 -0.00000 -0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 0.00000 0.00001 0.00000 0.00001 2.14956 A12 1.92837 -0.00001 -0.00002 0.00000 -0.00002 1.92835 A13 2.14302 0.00001 0.00001 -0.00000 0.00001 2.14303 A14 2.21179 0.00000 0.00001 -0.00000 0.00001 2.21180 A15 1.95278 0.00003 0.00012 0.00001 0.00013 1.95291 A16 1.91102 -0.00001 -0.00008 -0.00001 -0.00009 1.91093 A17 1.85399 -0.00001 -0.00001 -0.00000 -0.00001 1.85398 A18 1.92484 -0.00001 -0.00004 -0.00000 -0.00004 1.92479 A19 1.91804 -0.00001 0.00002 -0.00000 0.00002 1.91805 A20 1.90136 0.00000 -0.00001 0.00000 -0.00000 1.90136 A21 1.91795 0.00002 0.00011 0.00000 0.00012 1.91807 A22 1.92544 -0.00000 -0.00002 0.00000 -0.00002 1.92542 A23 1.86605 -0.00001 -0.00004 -0.00000 -0.00004 1.86601 A24 1.91946 -0.00001 -0.00005 -0.00001 -0.00005 1.91940 A25 1.90639 0.00000 -0.00002 0.00000 -0.00002 1.90637 A26 1.92781 0.00001 0.00002 -0.00000 0.00002 1.92782 A27 1.93832 0.00001 0.00006 0.00000 0.00006 1.93838 A28 1.92838 -0.00002 -0.00009 0.00000 -0.00009 1.92829 A29 1.88528 -0.00000 -0.00005 -0.00001 -0.00005 1.88523 A30 1.91049 0.00000 0.00001 -0.00000 0.00001 1.91050 A31 1.90807 -0.00000 0.00008 0.00000 0.00008 1.90815 A32 1.89249 0.00000 -0.00002 0.00000 -0.00001 1.89248 A33 1.91402 -0.00000 -0.00003 -0.00000 -0.00003 1.91398 A34 1.93142 0.00000 0.00003 0.00000 0.00003 1.93145 A35 1.92997 0.00000 0.00002 0.00000 0.00003 1.93000 A36 1.90151 -0.00000 -0.00002 -0.00000 -0.00002 1.90149 A37 1.89360 -0.00000 -0.00002 0.00000 -0.00002 1.89358 A38 1.89261 -0.00000 0.00001 0.00000 0.00002 1.89263 A39 1.98378 0.00000 -0.00001 -0.00000 -0.00001 1.98376 A40 2.13778 0.00000 0.00002 0.00000 0.00002 2.13780 A41 2.16149 -0.00000 -0.00000 -0.00000 -0.00000 2.16149 A42 1.92861 0.00000 0.00001 0.00000 0.00001 1.92862 A43 2.11521 -0.00001 -0.00008 0.00000 -0.00007 2.11514 A44 2.23912 0.00001 0.00006 -0.00000 0.00006 2.23918 A45 1.98993 -0.00001 -0.00005 -0.00000 -0.00005 1.98987 A46 2.08306 -0.00001 -0.00004 -0.00000 -0.00004 2.08302 A47 2.21014 0.00003 0.00009 0.00000 0.00009 2.21023 A48 2.11527 0.00003 0.00010 0.00000 0.00010 2.11537 A49 2.09199 -0.00002 -0.00006 -0.00000 -0.00006 2.09193 A50 2.07593 -0.00001 -0.00005 0.00000 -0.00005 2.07588 A51 2.10803 0.00000 0.00001 -0.00000 0.00001 2.10804 A52 2.09615 0.00001 0.00007 -0.00000 0.00007 2.09622 A53 2.07882 -0.00001 -0.00008 0.00000 -0.00008 2.07874 A54 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Maximum Force 0.000031 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.001854 0.000006 NO RMS Displacement 0.000373 0.000004 NO Predicted change in Energy=-4.753622D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003755 7.876295 6.631003 2 9 0 -2.037046 10.798966 2.859997 3 9 0 2.342068 9.517137 -0.057501 4 8 0 1.068436 8.394040 4.422439 5 7 0 1.132506 11.116145 5.112591 6 7 0 2.111632 10.809785 5.992513 7 7 0 2.806360 12.410027 4.556771 8 7 0 -0.505571 7.375470 6.475035 9 7 0 3.789967 4.382667 12.017803 10 6 0 3.088069 11.611726 5.619984 11 6 0 1.571668 12.064884 4.263014 12 6 0 -0.112540 10.386956 5.120477 13 6 0 -0.073894 9.166384 4.164607 14 6 0 -1.363301 8.304982 4.347116 15 6 0 -1.347209 7.085104 3.417928 16 6 0 -1.492523 7.846388 5.774458 17 6 0 -2.215692 7.206248 8.006538 18 6 0 -0.890189 7.013003 7.750619 19 6 0 3.003308 4.831855 11.298680 20 6 0 0.112419 6.461168 8.677375 21 6 0 -0.129360 6.399292 10.052977 22 6 0 0.812284 5.864552 10.914016 23 6 0 2.024292 5.386501 10.408580 24 6 0 2.280259 5.453637 9.037225 25 6 0 1.330413 5.987041 8.182896 26 6 0 0.038758 9.658137 2.727459 27 6 0 1.154998 9.346404 1.957304 28 6 0 1.257120 9.832191 0.665169 29 6 0 0.283164 10.631442 0.093089 30 6 0 -0.835673 10.950801 0.852041 31 6 0 -0.934602 10.461779 2.140556 32 1 0 4.037298 11.627613 6.135877 33 1 0 0.962346 12.462234 3.463917 34 1 0 0.964564 8.014214 5.312974 35 1 0 -2.224911 8.931439 4.106363 36 1 0 -2.763575 6.975117 8.907053 37 1 0 -1.054997 6.790113 10.460608 38 1 0 0.620314 5.821952 11.979897 39 1 0 3.222423 5.085788 8.647600 40 1 0 1.524267 6.036297 7.118595 41 1 0 1.941979 8.734704 2.376204 42 1 0 0.407197 10.991394 -0.920767 43 1 0 -1.632938 11.572193 0.462443 44 1 0 -0.928051 11.056594 4.845677 45 1 0 -0.261672 10.050315 6.145847 46 1 0 -0.449585 6.493852 3.603908 47 1 0 -2.225812 6.459136 3.588421 48 1 0 -1.344572 7.399047 2.372585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867959 0.000000 3 F 8.718158 5.415858 0.000000 4 O 4.661390 4.227163 4.790965 0.000000 5 N 5.469082 3.901389 5.545243 2.808963 0.000000 6 N 5.931291 5.198490 6.190857 3.064182 1.351594 7 N 7.656017 5.378953 5.465884 4.377965 2.187431 8 N 2.552660 5.209054 7.441090 2.779952 4.304904 9 N 9.347604 12.609060 13.201218 9.010405 10.004188 10 C 7.217058 5.877492 6.097348 3.983282 2.080211 11 C 6.639740 4.073551 5.074582 3.708606 1.347127 12 C 4.116336 2.997206 5.795960 2.419437 1.442886 13 C 4.041228 2.867280 4.877099 1.402822 2.481057 14 C 2.844469 2.980841 5.882154 2.434533 3.836358 15 C 3.700538 3.818368 5.621758 2.925354 5.026943 16 C 1.737350 4.184293 7.176855 2.947268 4.245016 17 C 1.721075 6.279046 9.546838 5.004209 5.905307 18 C 2.542828 6.290229 8.813905 4.101251 5.280744 19 C 8.193938 11.498824 12.302519 7.982205 9.014427 20 C 3.987576 7.568262 9.518842 4.770163 5.951225 21 C 4.706760 8.644962 10.865114 6.092348 6.946109 22 C 6.078936 9.865817 11.664297 6.971693 7.831878 23 C 6.763905 10.137571 11.256198 6.767041 7.853127 24 C 6.291262 9.239579 9.961421 5.604529 6.984561 25 C 4.976210 7.926390 9.021595 4.472507 5.981108 26 C 5.260181 2.372344 3.616783 2.351836 3.001821 27 C 6.426500 3.621316 2.344723 2.644122 3.617779 28 C 7.587606 4.074733 1.341128 4.027524 4.630726 29 C 7.819143 3.614861 2.345941 4.936182 5.113875 30 C 6.895619 2.344832 3.602874 4.786480 4.696100 31 C 5.579448 1.358923 4.057138 3.673512 3.678875 32 H 7.993370 6.950949 6.759131 4.712325 3.121943 33 H 6.840412 3.482460 4.793497 4.180936 2.135190 34 H 4.183752 4.773008 5.744414 0.973709 3.112930 35 H 2.844949 2.253082 6.207906 3.351840 4.130095 36 H 2.459717 7.191422 10.625097 6.067076 6.835605 37 H 4.432078 8.648966 11.384522 6.598563 7.218103 38 H 6.779739 10.724029 12.708965 7.995725 8.686237 39 H 7.114695 9.684976 9.807684 5.782403 7.295838 40 H 4.911854 7.314480 8.017569 3.610539 5.475617 41 H 6.580309 4.508644 2.587507 2.250824 3.716763 42 H 8.852551 4.506165 2.581160 5.977736 6.078079 43 H 7.320515 2.551362 4.504916 5.751490 5.429506 44 H 4.196455 2.288922 6.091368 3.354741 2.078626 45 H 3.532812 3.809100 6.748724 2.735429 2.036503 46 H 4.195025 4.648380 5.508130 2.566143 5.113191 47 H 3.445409 4.404584 6.596184 3.910436 5.940466 48 H 4.595082 3.503789 4.897238 3.318813 5.240264 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344778 6.324190 0.000000 9 N 8.968209 11.003317 7.624355 0.000000 10 C 1.317314 1.359068 5.620607 9.679052 0.000000 11 C 2.204088 1.315250 5.585568 11.138854 2.084752 12 C 2.426144 3.595909 3.325409 9.942542 3.463159 13 C 3.289153 4.355557 2.954962 9.974270 4.253920 14 C 4.588739 5.855034 2.475426 10.038933 5.689415 15 C 5.697834 6.848642 3.184112 10.375528 6.709027 16 C 4.671103 6.386702 1.298710 8.881521 5.931565 17 C 5.980594 8.012566 2.301880 7.754405 7.296147 18 C 5.149506 7.279629 1.380735 6.857943 6.443166 19 C 8.042770 10.144989 6.484578 1.156607 8.844288 20 C 5.487787 7.721763 2.463364 5.385441 6.688078 21 C 6.400146 8.657694 3.727751 4.825810 7.561267 22 C 7.096818 9.339922 4.870746 3.504415 8.138549 23 C 6.994375 9.175249 5.082222 2.591310 7.925635 24 C 6.163362 8.291116 4.244892 3.508566 7.088876 25 C 5.354152 7.522097 2.866245 4.830107 6.426115 26 C 4.035304 4.310325 4.421673 11.323102 4.634815 27 C 4.397675 4.343963 5.201150 11.523688 4.720558 28 C 5.483290 4.918327 6.549588 12.845035 5.573985 29 C 6.178859 5.427186 7.207822 13.911997 6.274952 30 C 5.927136 5.396181 6.671583 13.755405 6.210141 31 C 4.923233 4.860923 5.338266 12.523464 5.441570 32 H 2.097042 2.149640 6.231645 9.335281 1.080478 33 H 3.231910 2.144165 6.090713 12.101397 3.144947 34 H 3.097217 4.825683 1.979818 8.131775 4.188749 35 H 5.088354 6.133280 3.314782 10.929820 6.140256 36 H 6.853238 8.915569 3.342690 7.703667 8.157494 37 H 6.793319 9.019357 4.065624 5.629772 7.990281 38 H 7.934184 10.162889 5.829626 3.481333 8.947614 39 H 6.406831 8.399551 4.884733 3.489234 7.195302 40 H 4.939559 6.987928 2.515510 5.645363 5.981364 41 H 4.172821 4.360049 4.963712 10.738516 4.484740 42 H 7.122606 6.145887 8.282870 14.917272 7.096007 43 H 6.721960 6.096955 7.418538 14.650035 6.992117 44 H 3.258193 3.982597 4.047712 10.873840 4.127584 45 H 2.496573 4.184044 2.706039 9.111415 3.733002 46 H 5.558105 6.819842 3.003956 9.655285 6.540045 47 H 6.597062 7.853252 3.483022 10.561998 7.675530 48 H 6.056596 6.863733 4.187431 11.335443 6.923913 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334496 1.550799 0.000000 14 C 4.770533 2.548942 1.561376 0.000000 15 C 5.833715 3.914755 2.551585 1.533542 0.000000 16 C 5.428577 2.964208 2.519230 1.504764 2.480706 17 C 7.208635 4.782206 4.815586 3.914736 4.671646 18 C 6.614048 4.348096 4.261792 3.671087 4.357325 19 C 10.191512 8.873435 8.896759 8.913705 9.279568 20 C 7.281321 5.302258 5.264788 4.932398 5.493778 21 C 8.277446 6.342815 6.506365 6.140938 6.780662 22 C 9.124506 7.407599 7.565840 7.335738 7.895853 23 C 9.087005 7.585158 7.594544 7.532242 7.944903 24 C 8.185584 6.738252 6.562693 6.588082 6.884527 25 C 7.236288 5.551556 5.312904 5.228973 5.574973 26 C 3.240397 2.506113 1.523123 2.533789 3.003024 27 C 3.588878 3.563014 2.532739 3.624581 3.675315 28 C 4.245980 4.693986 3.802757 4.770294 4.680459 29 C 4.593830 5.048860 4.341790 5.120548 5.127298 30 C 4.321019 4.365820 3.838950 4.415234 4.667875 31 C 3.654609 3.092138 2.552577 3.115198 3.633711 32 H 3.127004 4.448756 5.181260 6.588324 7.550798 33 H 1.080609 2.864674 3.525250 4.844731 5.852323 34 H 4.228347 2.612874 1.929932 2.537003 3.130294 35 H 4.925143 2.758454 2.164593 1.092145 2.157140 36 H 8.140465 5.745153 5.875954 4.952003 5.669981 37 H 8.551769 6.507111 6.800651 6.305923 7.054909 38 H 9.971437 8.272120 8.529121 8.267981 8.875472 39 H 8.405794 7.187834 6.900305 7.063019 7.226913 40 H 6.670866 5.059629 4.591036 4.600660 4.800032 41 H 3.845424 3.805526 2.729190 3.872213 3.824282 42 H 5.420328 6.093612 5.424310 6.172687 6.096008 43 H 4.995657 5.041198 4.682366 5.083114 5.380567 44 H 2.757670 1.090408 2.183194 2.830084 4.241096 45 H 3.311297 1.089473 2.177593 2.737738 4.172818 46 H 5.962909 4.191638 2.756438 2.160422 1.090824 47 H 6.804436 4.716024 3.505986 2.174095 1.092176 48 H 5.817922 4.242218 2.819476 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227678 1.363744 0.000000 19 C 7.734141 6.611649 5.701356 0.000000 20 C 3.594663 2.534812 1.472624 4.228846 0.000000 21 C 4.717841 3.031810 2.501271 3.717828 1.398058 22 C 5.971169 4.407065 3.771529 2.452553 2.418331 23 C 6.316179 5.201803 4.266669 1.434706 2.794143 24 C 5.532159 4.934322 3.760148 2.454301 2.417465 25 C 4.150508 3.753989 2.484056 3.720369 1.397432 26 C 3.861536 6.242033 5.752548 10.273626 6.754816 27 C 4.881606 7.248106 6.571914 10.538440 7.387213 28 C 6.132600 8.535320 7.922270 11.879566 8.767530 29 C 6.571724 8.977689 8.550300 12.907350 9.545172 30 C 5.856537 8.192249 7.943526 12.700848 9.071468 31 C 4.511850 6.830038 6.585502 11.448774 7.735060 32 H 6.708741 7.883383 6.941335 8.596860 6.968217 33 H 5.715857 7.639419 7.176477 11.125274 7.994706 34 H 2.505676 4.245248 3.222522 7.079023 3.802276 35 H 2.120441 4.264708 4.329259 9.791337 5.697324 36 H 3.491108 1.079132 2.201897 6.600788 2.930570 37 H 4.823603 2.746423 2.724129 4.583337 2.156614 38 H 6.860750 5.074129 4.646182 2.668897 3.401941 39 H 6.173052 5.872002 4.629504 2.672212 3.400688 40 H 3.766185 4.018024 2.680113 4.594709 2.145606 41 H 4.912540 7.164012 6.314252 9.796389 6.944136 42 H 7.637149 10.045080 9.628278 13.928195 10.617635 43 H 6.489903 8.735813 8.628754 13.577591 9.831275 44 H 3.389202 5.145311 4.979031 9.790006 6.073091 45 H 2.551514 3.920342 3.492218 8.027709 4.408011 46 H 2.761948 4.796852 4.202245 8.596175 5.104604 47 H 2.690899 4.480852 4.406195 9.457264 5.600428 48 H 3.434347 5.704160 5.410984 10.255228 6.538564 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396653 0.000000 25 C 2.407923 2.782531 2.407444 1.384415 0.000000 26 C 8.019449 9.055901 9.010485 7.906662 6.701277 27 C 8.710624 9.615791 9.373397 8.157520 7.076305 28 C 10.091485 10.999041 10.737167 9.503151 8.444334 29 C 10.829619 11.836202 11.702576 10.525950 9.386809 30 C 10.289428 11.394254 11.422271 10.340458 9.114399 31 C 8.930769 10.057818 10.142668 9.109383 7.852608 32 H 7.748552 8.151331 7.826855 7.044359 6.582824 33 H 9.020356 9.952684 9.971062 9.050917 8.020746 34 H 5.125649 6.001326 5.830361 4.707192 3.532667 35 H 6.794507 8.060675 8.386909 7.530276 6.158566 36 H 2.929813 4.248297 5.263265 5.269925 4.273341 37 H 1.084300 2.132834 3.384502 3.864727 3.394566 38 H 2.146707 1.083867 2.151699 3.398586 3.866356 39 H 3.864561 3.398807 2.151045 1.083879 2.146604 40 H 3.387749 3.865441 3.390614 2.142932 1.082932 41 H 8.287186 9.077898 8.702661 7.432970 6.453011 42 H 11.907912 12.903902 12.742995 11.547152 10.429408 43 H 10.999909 12.156959 12.270442 11.237292 9.979016 44 H 7.031668 8.173788 8.474207 7.697757 6.475961 45 H 5.349125 6.435016 6.719202 5.995909 4.816067 46 H 6.457707 7.444865 7.324606 6.168876 4.938864 47 H 6.796263 7.952855 8.107312 7.141791 5.829135 48 H 7.839941 8.942189 8.942975 7.832078 6.550498 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383716 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611103 5.565253 6.393870 7.183395 7.219615 33 H 3.042753 3.466322 3.851883 3.895583 3.512719 34 H 3.200701 3.615455 4.999271 5.878893 5.635984 35 H 2.748392 4.026714 4.977721 5.028600 4.074115 36 H 7.296509 8.323294 9.605077 10.016851 9.187278 37 H 8.320063 9.150130 10.514311 11.136963 10.473012 38 H 10.033052 10.637670 12.021256 12.827356 12.339131 39 H 8.129586 8.196778 9.492627 10.610051 10.565853 40 H 5.882732 6.142646 7.491788 8.486073 8.306104 41 H 2.144379 1.081200 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166306 1.083303 44 H 2.716109 3.950512 4.873478 4.922895 3.996105 45 H 3.453902 4.477314 5.691409 6.104952 5.400438 46 H 3.319539 3.663747 4.763773 5.475621 5.252259 47 H 4.012872 4.735687 5.661601 5.993367 5.440158 48 H 2.672644 3.195701 3.950223 4.277149 3.896920 31 32 33 34 35 31 C 0.000000 32 H 6.483946 0.000000 33 H 3.058025 4.158280 0.000000 34 H 4.434145 4.814095 4.817042 0.000000 35 H 2.805572 7.113617 4.799777 3.531283 0.000000 36 H 7.828629 8.693504 8.580133 5.281681 5.211908 37 H 9.094993 8.248404 9.230186 5.663497 6.806644 38 H 10.989012 8.918186 10.804270 7.026549 8.930663 39 H 9.408707 7.054661 9.294648 4.979291 8.067547 40 H 7.100127 6.208371 7.413845 2.735999 5.613530 41 H 3.363486 5.185984 4.004658 3.177902 4.516096 42 H 3.384171 7.961070 4.658005 6.930641 6.036840 43 H 2.129966 8.021378 4.066512 6.552395 4.538961 44 H 2.769753 5.161916 2.731060 3.613369 2.597059 45 H 4.082217 4.579204 3.808980 2.518540 3.043959 46 H 4.256886 7.273134 6.134715 2.689279 3.057134 47 H 4.447998 8.510537 6.798312 3.945992 2.525974 48 H 3.098748 7.810740 5.669986 3.788988 2.475723 36 37 38 39 40 36 H 0.000000 37 H 2.316678 0.000000 38 H 4.714113 2.460130 0.000000 39 H 6.282441 4.948540 4.291516 0.000000 40 H 4.739784 4.288343 4.949275 2.474886 0.000000 41 H 8.239562 8.838603 10.122344 7.367804 5.472309 42 H 11.080177 12.219839 13.899485 11.591175 9.509583 43 H 9.681058 11.098000 13.068824 11.517151 9.215120 44 H 6.043375 7.053115 8.983096 8.205583 6.031866 45 H 4.831213 5.465843 7.259000 6.560809 4.499795 46 H 5.805989 6.889748 8.470733 6.395711 4.056904 47 H 5.370594 6.979062 8.883879 7.560731 5.167593 48 H 6.700191 8.116081 9.932192 8.098421 5.710686 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532340 0.000000 44 H 4.441458 5.919376 4.469390 0.000000 45 H 4.560387 7.160311 6.041322 1.774007 0.000000 46 H 3.499750 6.436974 6.087583 4.752845 4.375522 47 H 4.900833 6.914251 6.022175 4.939788 4.826474 48 H 3.547593 5.178785 4.598580 4.434786 4.737025 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338048 0.0735404 0.0655826 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1354883251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0943817381 Hartrees. 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-44707.chk" B after Tr= -0.000055 0.000106 -0.000136 Rot= 1.000000 -0.000003 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000120 -0.000000389 -0.000000271 2 9 -0.000000013 -0.000000177 -0.000000026 3 9 0.000000421 0.000000319 0.000000156 4 8 -0.000000165 0.000000050 0.000000273 5 7 -0.000000051 0.000000148 0.000000386 6 7 -0.000000461 0.000000220 0.000000043 7 7 -0.000000231 0.000000163 0.000000299 8 7 0.000000223 -0.000000250 -0.000000031 9 7 -0.000000178 0.000000104 0.000000190 10 6 -0.000000049 0.000000279 0.000000425 11 6 -0.000000437 0.000000129 -0.000000003 12 6 -0.000000097 -0.000000050 -0.000000177 13 6 0.000000277 -0.000000353 0.000000003 14 6 0.000000189 0.000000009 -0.000000149 15 6 0.000000499 -0.000000069 -0.000000155 16 6 -0.000000307 0.000000089 -0.000000042 17 6 -0.000000049 -0.000000342 -0.000000113 18 6 -0.000000091 0.000000043 -0.000000333 19 6 -0.000000016 0.000000025 0.000000198 20 6 -0.000000127 -0.000000210 0.000000034 21 6 -0.000000199 0.000000003 -0.000000256 22 6 -0.000000189 -0.000000157 -0.000000024 23 6 -0.000000137 -0.000000035 0.000000174 24 6 -0.000000023 0.000000113 -0.000000075 25 6 -0.000000045 -0.000000069 -0.000000115 26 6 -0.000000018 0.000000179 0.000000127 27 6 0.000000235 0.000000234 0.000000066 28 6 0.000000224 0.000000242 0.000000055 29 6 0.000000269 0.000000118 0.000000007 30 6 0.000000148 0.000000081 0.000000012 31 6 0.000000166 -0.000000022 -0.000000158 32 1 -0.000000215 0.000000288 0.000000386 33 1 -0.000000174 0.000000135 0.000000245 34 1 0.000000096 0.000000039 -0.000000185 35 1 -0.000000053 -0.000000268 -0.000000264 36 1 -0.000000143 -0.000000418 -0.000000335 37 1 -0.000000261 -0.000000237 -0.000000196 38 1 -0.000000288 -0.000000160 0.000000019 39 1 0.000000074 0.000000142 0.000000141 40 1 0.000000028 0.000000101 0.000000057 41 1 0.000000248 0.000000164 0.000000125 42 1 0.000000305 0.000000182 0.000000065 43 1 0.000000148 -0.000000053 -0.000000046 44 1 -0.000000292 -0.000000053 0.000000006 45 1 -0.000000317 -0.000000090 0.000000115 46 1 0.000000268 -0.000000036 -0.000000187 47 1 0.000000356 -0.000000103 -0.000000258 48 1 0.000000333 -0.000000062 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000499 RMS 0.000000201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000073 Search for a local minimum. Step number 77 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 DE= -4.75D-08 DEPred=-4.75D-08 R= 9.99D-01 Trust test= 9.99D-01 RLast= 1.84D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00000 0.00174 0.00214 0.00320 0.00439 Eigenvalues --- 0.00596 0.00676 0.00888 0.00987 0.01245 Eigenvalues --- 0.01583 0.01754 0.01886 0.01909 0.02002 Eigenvalues --- 0.02086 0.02123 0.02165 0.02173 0.02182 Eigenvalues --- 0.02211 0.02220 0.02242 0.02258 0.02273 Eigenvalues --- 0.02292 0.02303 0.02338 0.02357 0.02408 Eigenvalues --- 0.02610 0.02953 0.03427 0.03765 0.04402 Eigenvalues --- 0.04556 0.04920 0.05213 0.05511 0.05548 Eigenvalues --- 0.05655 0.05872 0.06052 0.06244 0.06863 Eigenvalues --- 0.06946 0.07878 0.08446 0.09458 0.11330 Eigenvalues --- 0.13264 0.14682 0.14844 0.15321 0.15393 Eigenvalues --- 0.15549 0.15686 0.15923 0.15974 0.15988 Eigenvalues --- 0.16007 0.16034 0.16060 0.16586 0.17308 Eigenvalues --- 0.18499 0.19179 0.19891 0.20736 0.21146 Eigenvalues --- 0.21608 0.22046 0.22381 0.22605 0.23022 Eigenvalues --- 0.23140 0.23520 0.23800 0.24493 0.24813 Eigenvalues --- 0.24865 0.24963 0.25201 0.25834 0.26115 Eigenvalues --- 0.27265 0.28220 0.28409 0.29838 0.30377 Eigenvalues --- 0.31681 0.32435 0.34021 0.34218 0.34426 Eigenvalues --- 0.34654 0.34769 0.35034 0.35367 0.35425 Eigenvalues --- 0.35535 0.35603 0.35649 0.35734 0.35770 Eigenvalues --- 0.36049 0.36074 0.36266 0.36971 0.37224 Eigenvalues --- 0.38251 0.38824 0.40823 0.41587 0.43047 Eigenvalues --- 0.43440 0.44333 0.45020 0.45453 0.45836 Eigenvalues --- 0.45856 0.46802 0.47390 0.47487 0.47553 Eigenvalues --- 0.48624 0.48695 0.49739 0.51394 0.51481 Eigenvalues --- 0.52921 0.54043 0.55217 0.56316 0.57392 Eigenvalues --- 0.65321 0.66134 1.30475 Eigenvalue 1 is 4.33D-06 Eigenvector: D67 D65 D63 A84 D68 1 -0.30782 -0.29638 -0.28207 -0.22175 -0.17308 D61 D58 D66 D60 D57 1 0.16768 0.16574 -0.16164 0.15975 0.15782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-5.17809492D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.00363 -0.00363 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020377 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 -0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 -0.00000 0.00000 -0.00001 -0.00001 3.25235 R3 2.56799 0.00000 0.00000 0.00001 0.00001 2.56800 R4 2.53436 0.00000 0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 -0.00000 -0.00000 -0.00001 -0.00001 2.65094 R6 1.84004 -0.00000 -0.00000 -0.00001 -0.00001 1.84003 R7 2.55414 -0.00000 0.00000 0.00002 0.00002 2.55416 R8 2.54570 -0.00000 -0.00000 0.00001 0.00001 2.54571 R9 2.72666 0.00000 0.00000 0.00000 0.00000 2.72666 R10 2.48936 0.00000 -0.00000 -0.00000 -0.00000 2.48936 R11 2.56827 0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 0.00000 -0.00000 -0.00001 -0.00001 2.48545 R13 2.45421 0.00000 -0.00000 -0.00000 -0.00000 2.45420 R14 2.60921 -0.00000 -0.00000 0.00001 0.00001 2.60922 R15 2.18567 0.00000 -0.00000 0.00000 0.00000 2.18567 R16 2.04181 0.00000 -0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 0.00000 0.00000 2.04206 R18 2.93058 0.00000 0.00000 -0.00003 -0.00003 2.93056 R19 2.06057 0.00000 0.00000 0.00001 0.00001 2.06058 R20 2.05881 0.00000 -0.00000 -0.00000 -0.00000 2.05880 R21 2.95057 -0.00000 -0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 0.00000 -0.00000 -0.00002 -0.00002 2.87827 R23 2.89797 0.00000 -0.00000 -0.00002 -0.00002 2.89796 R24 2.84359 0.00000 0.00000 0.00000 0.00000 2.84359 R25 2.06386 0.00000 -0.00000 -0.00000 -0.00000 2.06385 R26 2.06136 -0.00000 0.00000 -0.00001 -0.00001 2.06135 R27 2.06391 -0.00000 0.00000 0.00001 0.00001 2.06392 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 -0.00000 0.00000 0.00000 0.00000 2.57711 R30 2.03926 -0.00000 -0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000912 0.000006 NO RMS Displacement 0.000204 0.000004 NO Predicted change in Energy=-8.606071D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003675 7.876602 6.631090 2 9 0 -2.037114 10.798830 2.859909 3 9 0 2.342181 9.517293 -0.057446 4 8 0 1.068408 8.394024 4.422372 5 7 0 1.132397 11.116089 5.112653 6 7 0 2.111456 10.809661 5.992640 7 7 0 2.806290 12.410033 4.557097 8 7 0 -0.505589 7.375391 6.474988 9 7 0 3.790015 4.382830 12.017847 10 6 0 3.087915 11.611646 5.620271 11 6 0 1.571658 12.064860 4.263157 12 6 0 -0.112658 10.386909 5.120382 13 6 0 -0.073940 9.166333 4.164541 14 6 0 -1.363320 8.304894 4.347057 15 6 0 -1.347159 7.084994 3.417916 16 6 0 -1.492520 7.846368 5.774424 17 6 0 -2.215645 7.206509 8.006616 18 6 0 -0.890185 7.013060 7.750620 19 6 0 3.003433 4.831891 11.298560 20 6 0 0.112422 6.461156 8.677350 21 6 0 -0.129200 6.399504 10.052993 22 6 0 0.812486 5.864780 10.913996 23 6 0 2.024369 5.386483 10.408486 24 6 0 2.280166 5.453360 9.037084 25 6 0 1.330292 5.986780 8.182793 26 6 0 0.038736 9.658097 2.727409 27 6 0 1.155019 9.346425 1.957287 28 6 0 1.257187 9.832278 0.665183 29 6 0 0.283241 10.631539 0.093103 30 6 0 -0.835653 10.950806 0.852007 31 6 0 -0.934638 10.461700 2.140487 32 1 0 4.037091 11.627513 6.136260 33 1 0 0.962397 12.462303 3.464058 34 1 0 0.964561 8.014204 5.312908 35 1 0 -2.224967 8.931283 4.106269 36 1 0 -2.763523 6.975488 8.907160 37 1 0 -1.054723 6.790522 10.460690 38 1 0 0.620653 5.822409 11.979908 39 1 0 3.222224 5.085306 8.647391 40 1 0 1.524010 6.035839 7.118455 41 1 0 1.942003 8.734734 2.376199 42 1 0 0.407321 10.991572 -0.920717 43 1 0 -1.632913 11.572201 0.462403 44 1 0 -0.928150 11.056531 4.845465 45 1 0 -0.261915 10.050297 6.145741 46 1 0 -0.449584 6.493706 3.603998 47 1 0 -2.225813 6.459073 3.588340 48 1 0 -1.344407 7.398905 2.372563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867799 0.000000 3 F 8.718174 5.415859 0.000000 4 O 4.661332 4.227133 4.790929 0.000000 5 N 5.468731 3.901450 5.545237 2.808953 0.000000 6 N 5.930853 5.198534 6.190879 3.064146 1.351603 7 N 7.655660 5.379126 5.466018 4.377980 2.187431 8 N 2.552648 5.209060 7.441117 2.779984 4.304855 9 N 9.347611 12.609058 13.201198 9.010442 10.004070 10 C 7.216632 5.877601 6.097450 3.983273 2.080217 11 C 6.639449 4.073717 5.074585 3.708591 1.347130 12 C 4.116049 2.997157 5.795892 2.419447 1.442888 13 C 4.041116 2.867258 4.877088 1.402817 2.481071 14 C 2.844469 2.980826 5.882201 2.434526 3.836347 15 C 3.700699 3.818376 5.621873 2.925314 5.026934 16 C 1.737349 4.184258 7.176881 2.947257 4.244903 17 C 1.721071 6.278952 9.546863 5.004198 5.905017 18 C 2.542812 6.290196 8.813925 4.101266 5.280583 19 C 8.193954 11.498796 12.302403 7.982172 9.014287 20 C 3.987572 7.568259 9.518848 4.770192 5.951119 21 C 4.706787 8.644921 10.865050 6.092312 6.945844 22 C 6.078963 9.865768 11.664191 6.971638 7.831613 23 C 6.763922 10.137562 11.256124 6.767032 7.853015 24 C 6.291255 9.239614 9.961419 5.604590 6.984628 25 C 4.976191 7.926434 9.021639 4.472602 5.981198 26 C 5.260106 2.372337 3.616780 2.351809 3.001871 27 C 6.426472 3.621315 2.344717 2.644090 3.617811 28 C 7.587599 4.074735 1.341126 4.027491 4.630738 29 C 7.819129 3.614865 2.345942 4.936146 5.113877 30 C 6.895567 2.344840 3.602873 4.786448 4.696131 31 C 5.579352 1.358926 4.057136 3.673483 3.678944 32 H 7.992907 6.951055 6.759271 4.712318 3.121950 33 H 6.840210 3.482701 4.793525 4.180968 2.135195 34 H 4.183710 4.772986 5.744372 0.973704 3.112870 35 H 2.844901 2.253095 6.207960 3.351848 4.130143 36 H 2.459710 7.191305 10.625119 6.067064 6.835280 37 H 4.432135 8.648902 11.384438 6.598499 7.217723 38 H 6.779773 10.723940 12.708805 7.995626 8.685858 39 H 7.114677 9.685038 9.807710 5.782502 7.296033 40 H 4.911809 7.314568 8.017698 3.610744 5.475905 41 H 6.580290 4.508641 2.587502 2.250795 3.716786 42 H 8.852554 4.506167 2.581166 5.977700 6.078059 43 H 7.320460 2.551375 4.504916 5.751461 5.429531 44 H 4.196213 2.288808 6.091211 3.354727 2.078652 45 H 3.532387 3.808980 6.748699 2.735507 2.036489 46 H 4.195124 4.648442 5.508375 2.566173 5.113230 47 H 3.445691 4.404511 6.596289 3.910440 5.940447 48 H 4.595260 3.503833 4.897289 3.318683 5.240239 6 7 8 9 10 6 N 0.000000 7 N 2.259373 0.000000 8 N 4.344628 6.324118 0.000000 9 N 8.967990 11.003022 7.624364 0.000000 10 C 1.317312 1.359070 5.620469 9.678725 0.000000 11 C 2.204091 1.315243 5.585541 11.138668 2.084753 12 C 2.426156 3.595912 3.325446 9.942577 3.463169 13 C 3.289137 4.355619 2.954989 9.974290 4.253943 14 C 4.588668 5.855078 2.475433 10.038948 5.689392 15 C 5.697751 6.848717 3.184064 10.375503 6.709012 16 C 4.670906 6.386602 1.298708 8.881532 5.931397 17 C 5.980185 8.012221 2.301890 7.754425 7.295727 18 C 5.149225 7.279412 1.380738 6.857959 6.442877 19 C 8.042521 10.144675 6.484557 1.156608 8.843936 20 C 5.487559 7.721564 2.463364 5.385448 6.687813 21 C 6.399726 8.657276 3.727753 4.825751 7.560773 22 C 7.096401 9.339472 4.870734 3.504333 8.138032 23 C 6.994151 9.174988 5.082209 2.591307 7.925327 24 C 6.163365 8.291103 4.244876 3.508650 7.088834 25 C 5.354173 7.522128 2.866234 4.830169 6.426109 26 C 4.035344 4.310484 4.421695 11.323108 4.634922 27 C 4.397715 4.344123 5.201174 11.523686 4.720674 28 C 5.483324 4.918490 6.549618 12.845025 5.574102 29 C 6.178886 5.427344 7.207858 13.911986 6.275061 30 C 5.927181 5.396368 6.671615 13.755403 6.210268 31 C 4.923296 4.861126 5.338285 12.523468 5.441709 32 H 2.097040 2.149642 6.231470 9.334857 1.080478 33 H 3.231917 2.144157 6.090760 12.101265 3.144947 34 H 3.097092 4.825611 1.979862 8.131807 4.188639 35 H 5.088346 6.133392 3.314799 10.929845 6.140298 36 H 6.852790 8.915164 3.342701 7.703708 8.157018 37 H 6.792764 9.018799 4.065642 5.629672 7.989640 38 H 7.933635 10.162280 5.829608 3.481190 8.946935 39 H 6.407008 8.399710 4.884713 3.489388 7.195459 40 H 4.939830 6.988214 2.515496 5.645464 5.981637 41 H 4.172850 4.360176 4.963728 10.738511 4.484835 42 H 7.122617 6.146018 8.282911 14.917256 7.096097 43 H 6.722000 6.097131 7.418575 14.650034 6.992236 44 H 3.258245 3.982609 4.047801 10.873934 4.127621 45 H 2.496590 4.184021 2.706086 9.111529 3.733000 46 H 5.558057 6.819973 3.003845 9.655198 6.540074 47 H 6.596983 7.853311 3.483037 10.562082 7.675511 48 H 6.056500 6.863810 4.187369 11.335365 6.923891 11 12 13 14 15 11 C 0.000000 12 C 2.527306 0.000000 13 C 3.334542 1.550785 0.000000 14 C 4.770585 2.548916 1.561375 0.000000 15 C 5.833781 3.914719 2.551571 1.533532 0.000000 16 C 5.428516 2.964142 2.519206 1.504765 2.480716 17 C 7.208379 4.782033 4.815532 3.914752 4.671745 18 C 6.613906 4.348052 4.261784 3.671095 4.357331 19 C 10.191306 8.873451 8.896732 8.913680 9.279476 20 C 7.281207 5.302284 5.264804 4.932406 5.493742 21 C 8.277160 6.342737 6.506325 6.140951 6.780676 22 C 9.124198 7.407529 7.565787 7.335733 7.895834 23 C 9.086844 7.585195 7.594539 7.532230 7.944823 24 C 8.185616 6.738402 6.562748 6.588065 6.884386 25 C 7.236357 5.551720 5.312982 5.228965 5.574843 26 C 3.240506 2.506074 1.523114 2.533807 3.003060 27 C 3.588943 3.562974 2.532734 3.624613 3.675378 28 C 4.246025 4.693920 3.802747 4.770341 4.680569 29 C 4.593885 5.048774 4.341776 5.120602 5.127434 30 C 4.321135 4.365745 3.838936 4.415275 4.667979 31 C 3.654773 3.092090 2.552562 3.115210 3.633751 32 H 3.127003 4.448766 5.181279 6.588284 7.550763 33 H 1.080610 2.864684 3.525349 4.844863 5.852490 34 H 4.228280 2.612889 1.929930 2.537006 3.130252 35 H 4.925269 2.758464 2.164616 1.092143 2.157118 36 H 8.140164 5.744960 5.875891 4.952013 5.670086 37 H 8.551370 6.506948 6.800582 6.305955 7.054991 38 H 9.971001 8.271971 8.529024 8.267969 8.875479 39 H 8.405954 7.188061 6.900394 7.062991 7.226717 40 H 6.671138 5.059919 4.591192 4.600645 4.799826 41 H 3.845453 3.805503 2.729189 3.872235 3.824318 42 H 5.420349 6.093511 5.424293 6.172750 6.096170 43 H 4.995770 5.041117 4.682353 5.083160 5.380683 44 H 2.757689 1.090414 2.183158 2.830069 4.241058 45 H 3.311280 1.089471 2.177586 2.737662 4.172746 46 H 5.963025 4.191654 2.756493 2.160428 1.090821 47 H 6.804485 4.715981 3.505971 2.174075 1.092179 48 H 5.817982 4.242155 2.819410 2.172510 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432079 0.000000 18 C 2.227681 1.363746 0.000000 19 C 7.734129 6.611693 5.701371 0.000000 20 C 3.594667 2.534824 1.472632 4.228852 0.000000 21 C 4.717861 3.031859 2.501293 3.717827 1.398061 22 C 5.971175 4.407116 3.771548 2.452550 2.418333 23 C 6.316176 5.201846 4.266688 1.434702 2.794154 24 C 5.532143 4.934341 3.760157 2.454305 2.417473 25 C 4.150491 3.753991 2.484057 3.720373 1.397436 26 C 3.861529 6.241999 5.752545 10.273574 6.754825 27 C 4.881615 7.248103 6.571922 10.538360 7.387221 28 C 6.132623 8.535330 7.922286 11.879476 8.767541 29 C 6.571751 8.977692 8.550316 12.907271 9.545186 30 C 5.856551 8.192226 7.943531 12.700794 9.071483 31 C 4.511839 6.829987 6.585491 11.448732 7.735068 32 H 6.708545 7.882907 6.940993 8.596410 6.967884 33 H 5.715878 7.639251 7.176415 11.125126 7.994663 34 H 2.505676 4.245250 3.222548 7.078994 3.802312 35 H 2.120439 4.264697 4.329263 9.791335 5.697341 36 H 3.491120 1.079130 2.201907 6.600877 2.930599 37 H 4.823647 2.746501 2.724165 4.583328 2.156620 38 H 6.860754 5.074188 4.646198 2.668895 3.401939 39 H 6.173024 5.872012 4.629508 2.672225 3.400696 40 H 3.766150 4.018000 2.680099 4.594721 2.145607 41 H 4.912543 7.164015 6.314258 9.796293 6.944137 42 H 7.637186 10.045094 9.628301 13.928108 10.617652 43 H 6.489924 8.735788 8.628762 13.577547 9.831294 44 H 3.389192 5.145210 4.979059 9.790094 6.073188 45 H 2.551385 3.920083 3.492158 8.027814 4.408073 46 H 2.761912 4.796885 4.202182 8.596001 5.104490 47 H 2.690961 4.481063 4.406290 9.457285 5.600480 48 H 3.434358 5.704263 5.410979 10.255081 6.538506 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406335 1.397487 0.000000 24 C 2.780702 2.417881 1.396656 0.000000 25 C 2.407926 2.782531 2.407449 1.384417 0.000000 26 C 8.019402 9.055835 9.010459 7.906695 6.701336 27 C 8.710569 9.615706 9.373349 8.157539 7.076359 28 C 10.091431 10.998952 10.737114 9.503164 8.444386 29 C 10.829573 11.836123 11.702533 10.525971 9.386863 30 C 10.289391 11.394193 11.422246 10.340490 9.114455 31 C 8.930729 10.057762 10.142651 9.109418 7.852661 32 H 7.747958 8.150701 7.826457 7.044269 6.582774 33 H 9.020154 9.952454 9.970963 9.050990 8.020860 34 H 5.125620 6.001278 5.830355 4.707254 3.532768 35 H 6.794532 8.060689 8.386919 7.530280 6.158572 36 H 2.929906 4.248399 5.263347 5.269967 4.273356 37 H 1.084299 2.132827 3.384503 3.864731 3.394572 38 H 2.146700 1.083866 2.151701 3.398587 3.866354 39 H 3.864567 3.398811 2.151051 1.083881 2.146606 40 H 3.387753 3.865444 3.390623 2.142940 1.082935 41 H 8.287120 9.077798 8.702598 7.432979 6.453060 42 H 11.907865 12.903820 12.742948 11.547171 10.429463 43 H 10.999880 12.156908 12.270428 11.237329 9.979075 44 H 7.031683 8.173809 8.474316 7.697954 6.476164 45 H 5.349067 6.434993 6.719319 5.996155 4.816313 46 H 6.457636 7.444759 7.324441 6.168653 4.938653 47 H 6.796402 7.952967 8.107336 7.141718 5.829061 48 H 7.839932 8.942135 8.942849 7.831891 6.550334 26 27 28 29 30 26 C 0.000000 27 C 1.391515 0.000000 28 C 2.401611 1.384205 0.000000 29 C 2.819032 2.426252 1.383715 0.000000 30 C 2.439833 2.785401 2.380334 1.389169 0.000000 31 C 1.392017 2.375724 2.716024 2.388274 1.381739 32 H 5.611213 5.565385 6.394014 7.183530 7.219757 33 H 3.042922 3.466433 3.851965 3.895676 3.512894 34 H 3.200678 3.615422 4.999236 5.878861 5.635959 35 H 2.748429 4.026757 4.977776 5.028666 4.074173 36 H 7.296463 8.323284 9.605079 10.016841 9.187237 37 H 8.319993 9.150053 10.514236 11.136895 10.472953 38 H 10.032940 10.637536 12.021116 12.827226 12.339022 39 H 8.129650 8.196827 9.492669 10.610098 10.565911 40 H 5.882863 6.142783 7.491919 8.486197 8.306219 41 H 2.144381 1.081201 2.145028 3.400277 3.866459 42 H 3.901645 3.398304 2.140401 1.082982 2.165455 43 H 3.404182 3.867987 3.379517 2.166304 1.083304 44 H 2.715999 3.950396 4.873320 4.922706 3.995928 45 H 3.453869 4.477308 5.691372 6.104873 5.400344 46 H 3.319674 3.663934 4.764007 5.475864 5.252451 47 H 4.012872 4.735733 5.661682 5.993456 5.440195 48 H 2.672629 3.195688 3.950284 4.277278 3.897040 31 32 33 34 35 31 C 0.000000 32 H 6.484089 0.000000 33 H 3.058266 4.158278 0.000000 34 H 4.434123 4.813974 4.817035 0.000000 35 H 2.805606 7.113641 4.799982 3.531302 0.000000 36 H 7.828561 8.692961 8.579918 5.281685 5.211884 37 H 9.094930 8.247651 9.229883 5.663442 6.806688 38 H 10.988911 8.917371 10.803920 7.026460 8.930669 39 H 9.408769 7.054804 9.294829 4.979385 8.067542 40 H 7.100237 6.208630 7.414139 2.736223 5.613527 41 H 3.363485 5.186099 4.004726 3.177863 4.516128 42 H 3.384167 7.961192 4.658048 6.930607 6.036913 43 H 2.129969 8.021512 4.066676 6.552374 4.539024 44 H 2.769616 5.161956 2.731053 3.613393 2.597080 45 H 4.082140 4.579209 3.808955 2.518636 3.043881 46 H 4.257008 7.273140 6.134934 2.689255 3.057130 47 H 4.447970 8.510502 6.798449 3.946018 2.525881 48 H 3.098788 7.810701 5.670159 3.788872 2.475743 36 37 38 39 40 36 H 0.000000 37 H 2.316822 0.000000 38 H 4.714236 2.460112 0.000000 39 H 6.282471 4.948545 4.291522 0.000000 40 H 4.739762 4.288350 4.949276 2.474892 0.000000 41 H 8.239562 8.838514 10.122196 7.367846 5.472454 42 H 11.080178 12.219772 13.899349 11.591219 9.509709 43 H 9.681011 11.097951 13.068726 11.517214 9.215232 44 H 6.043251 7.053057 8.983046 8.205839 6.032157 45 H 4.830935 5.465662 7.258889 6.561145 4.500174 46 H 5.806028 6.889740 8.470651 6.395435 4.056615 47 H 5.370816 6.979292 8.884039 7.560579 5.167400 48 H 6.700308 8.116147 9.932164 8.098168 5.710451 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532332 0.000000 44 H 4.441373 5.919168 4.469210 0.000000 45 H 4.560418 7.160217 6.041205 1.774006 0.000000 46 H 3.499912 6.437245 6.087775 4.752855 4.375502 47 H 4.900879 6.914372 6.022217 4.939728 4.826395 48 H 3.547526 5.178948 4.598734 4.434720 4.736934 46 47 48 46 H 0.000000 47 H 1.776636 0.000000 48 H 1.771023 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338058 0.0735409 0.0655839 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1415996601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.1004933514 Hartrees. 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-44707.chk" B after Tr= 0.000039 0.000050 -0.000019 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006730 -0.000003403 -0.000004813 2 9 -0.000000430 -0.000001141 -0.000003585 3 9 0.000001141 0.000000532 -0.000001194 4 8 0.000001020 -0.000000791 0.000002664 5 7 0.000006047 -0.000004699 -0.000007516 6 7 -0.000008471 0.000002575 0.000000250 7 7 0.000009514 -0.000005147 -0.000004296 8 7 0.000001629 -0.000006724 0.000000513 9 7 0.000002509 -0.000002123 -0.000006720 10 6 -0.000002555 0.000002364 -0.000000539 11 6 -0.000011817 0.000008383 0.000010131 12 6 -0.000000598 0.000004331 0.000005901 13 6 0.000001436 -0.000000715 -0.000003397 14 6 0.000003764 -0.000001414 0.000001449 15 6 -0.000004997 -0.000004357 -0.000001279 16 6 -0.000004804 0.000005142 0.000005190 17 6 0.000004791 0.000001191 -0.000004296 18 6 0.000004182 -0.000001727 0.000003112 19 6 -0.000005498 0.000002875 0.000014662 20 6 0.000002133 0.000000996 -0.000002218 21 6 0.000000521 0.000002367 -0.000003916 22 6 0.000001735 -0.000000902 0.000000622 23 6 0.000001330 0.000000797 -0.000010217 24 6 -0.000002275 0.000000858 -0.000000362 25 6 -0.000002619 -0.000002612 0.000000004 26 6 0.000000385 -0.000003294 -0.000005257 27 6 -0.000000898 0.000000695 0.000002219 28 6 0.000001022 0.000000597 0.000000742 29 6 -0.000000646 -0.000001017 -0.000001237 30 6 -0.000001780 0.000000770 0.000001304 31 6 0.000000495 0.000006485 0.000000629 32 1 0.000000195 0.000000216 0.000000567 33 1 0.000000141 -0.000002292 -0.000001166 34 1 0.000000747 -0.000001983 0.000003564 35 1 0.000001188 0.000003005 -0.000000185 36 1 0.000000716 0.000000159 0.000002227 37 1 -0.000001689 0.000000265 -0.000001175 38 1 -0.000000410 -0.000001831 0.000001010 39 1 -0.000000626 0.000001037 0.000000854 40 1 0.000000554 0.000001111 0.000002372 41 1 0.000000020 0.000000770 -0.000000291 42 1 0.000000510 -0.000000116 -0.000001154 43 1 0.000000081 -0.000000509 0.000000021 44 1 0.000005695 0.000000969 0.000003677 45 1 -0.000001052 -0.000001021 0.000001805 46 1 0.000001764 -0.000000179 0.000000547 47 1 0.000002502 -0.000000650 -0.000001099 48 1 0.000000128 0.000000158 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014662 RMS 0.000003520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016051 RMS 0.000002429 Search for a local minimum. Step number 78 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 DE= 6.47D-09 DEPred=-8.61D-11 R=-7.52D+01 Trust test=-7.52D+01 RLast= 8.91D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00001 0.00160 0.00218 0.00345 0.00400 Eigenvalues --- 0.00657 0.00745 0.01037 0.01152 0.01492 Eigenvalues --- 0.01584 0.01828 0.01882 0.01919 0.02040 Eigenvalues --- 0.02099 0.02143 0.02161 0.02178 0.02186 Eigenvalues --- 0.02207 0.02230 0.02240 0.02260 0.02281 Eigenvalues --- 0.02295 0.02324 0.02355 0.02392 0.02482 Eigenvalues --- 0.02590 0.02883 0.03661 0.04335 0.04565 Eigenvalues --- 0.04850 0.05238 0.05367 0.05484 0.05550 Eigenvalues --- 0.05724 0.05802 0.06122 0.06730 0.06790 Eigenvalues --- 0.07725 0.07969 0.08387 0.09478 0.12060 Eigenvalues --- 0.13278 0.14295 0.14782 0.15180 0.15429 Eigenvalues --- 0.15625 0.15703 0.15915 0.15954 0.15982 Eigenvalues --- 0.16001 0.16026 0.16060 0.16645 0.17993 Eigenvalues --- 0.18565 0.18895 0.19871 0.20474 0.20592 Eigenvalues --- 0.21294 0.22006 0.22506 0.22639 0.23168 Eigenvalues --- 0.23328 0.23601 0.23828 0.24303 0.24676 Eigenvalues --- 0.24876 0.25029 0.25658 0.25847 0.26143 Eigenvalues --- 0.27016 0.27660 0.28335 0.29839 0.30370 Eigenvalues --- 0.32389 0.33347 0.33429 0.34167 0.34540 Eigenvalues --- 0.34674 0.34727 0.34930 0.35123 0.35468 Eigenvalues --- 0.35521 0.35589 0.35613 0.35722 0.35763 Eigenvalues --- 0.35911 0.36055 0.36101 0.36887 0.37655 Eigenvalues --- 0.37920 0.39396 0.40530 0.41282 0.42689 Eigenvalues --- 0.43519 0.44055 0.44741 0.45307 0.45703 Eigenvalues --- 0.45757 0.46371 0.46936 0.47292 0.47659 Eigenvalues --- 0.47806 0.48422 0.49209 0.50781 0.51767 Eigenvalues --- 0.51867 0.53036 0.53968 0.55896 0.56996 Eigenvalues --- 0.64556 0.65563 1.30472 Eigenvalue 1 is 6.19D-06 Eigenvector: D75 D73 D76 D74 D16 1 -0.34823 -0.34354 -0.34252 -0.33783 0.22896 D15 D14 D65 D67 D63 1 0.22607 0.19538 -0.16569 -0.16504 -0.15920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-7.34848686D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10825 0.89175 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00070249 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 -0.00005 -0.00004 3.28307 R2 3.25235 0.00000 0.00001 0.00002 0.00003 3.25238 R3 2.56800 -0.00000 -0.00000 0.00001 0.00000 2.56800 R4 2.53436 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65094 0.00000 0.00001 -0.00002 -0.00002 2.65092 R6 1.84003 0.00000 0.00001 -0.00001 -0.00000 1.84003 R7 2.55416 -0.00001 -0.00002 -0.00002 -0.00004 2.55412 R8 2.54571 -0.00000 -0.00001 0.00003 0.00002 2.54573 R9 2.72666 -0.00000 -0.00000 -0.00001 -0.00001 2.72665 R10 2.48936 0.00000 0.00000 0.00000 0.00000 2.48936 R11 2.56827 -0.00000 -0.00000 0.00002 0.00002 2.56829 R12 2.48545 0.00000 0.00001 -0.00001 -0.00000 2.48545 R13 2.45420 0.00000 0.00000 0.00002 0.00003 2.45423 R14 2.60922 -0.00001 -0.00001 -0.00002 -0.00003 2.60919 R15 2.18567 -0.00000 -0.00000 0.00000 0.00000 2.18567 R16 2.04181 0.00000 0.00000 -0.00000 0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04205 R18 2.93056 0.00001 0.00002 -0.00000 0.00002 2.93058 R19 2.06058 -0.00000 -0.00001 -0.00001 -0.00001 2.06057 R20 2.05880 0.00000 0.00000 -0.00000 0.00000 2.05880 R21 2.95057 0.00000 0.00000 0.00003 0.00003 2.95060 R22 2.87827 0.00001 0.00002 -0.00000 0.00001 2.87828 R23 2.89796 0.00000 0.00002 0.00001 0.00002 2.89798 R24 2.84359 -0.00000 -0.00000 -0.00002 -0.00002 2.84357 R25 2.06385 0.00000 0.00000 -0.00002 -0.00002 2.06383 R26 2.06135 0.00000 0.00001 -0.00000 0.00000 2.06135 R27 2.06392 -0.00000 -0.00001 0.00000 -0.00000 2.06392 R28 2.06258 0.00000 -0.00000 0.00001 0.00000 2.06259 R29 2.57711 -0.00000 -0.00000 0.00001 0.00001 2.57712 R30 2.03926 0.00000 0.00000 0.00001 0.00001 2.03927 R31 2.78287 -0.00001 -0.00001 -0.00002 -0.00004 2.78284 R32 2.71119 0.00000 0.00001 0.00001 0.00001 2.71121 R33 2.64195 -0.00000 -0.00000 -0.00001 -0.00002 2.64193 R34 2.64077 -0.00000 -0.00001 0.00001 -0.00000 2.64077 R35 2.61441 0.00000 0.00000 0.00002 0.00002 2.61443 R36 2.04903 0.00000 0.00000 0.00000 0.00001 2.04903 R37 2.64087 -0.00000 -0.00000 -0.00000 -0.00001 2.64086 R38 2.04821 0.00000 0.00000 0.00000 0.00001 2.04822 R39 2.63930 -0.00000 -0.00000 0.00002 0.00001 2.63931 R40 2.61617 -0.00000 -0.00000 0.00000 -0.00000 2.61617 R41 2.04824 -0.00000 -0.00000 0.00000 -0.00000 2.04824 R42 2.04645 -0.00000 -0.00001 0.00000 -0.00000 2.04645 R43 2.62958 -0.00000 -0.00000 -0.00000 -0.00000 2.62958 R44 2.63053 0.00001 0.00001 -0.00001 -0.00000 2.63053 R45 2.61577 0.00000 0.00000 -0.00000 0.00000 2.61577 R46 2.04317 -0.00000 -0.00000 -0.00000 -0.00001 2.04317 R47 2.61484 0.00000 0.00000 0.00000 0.00000 2.61485 R48 2.62515 0.00000 0.00000 0.00000 0.00001 2.62516 R49 2.04654 0.00000 0.00000 -0.00000 0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 0.00000 0.00000 2.61111 R51 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04714 A1 1.55985 -0.00001 -0.00001 0.00002 0.00000 1.55985 A2 1.87130 0.00000 -0.00001 0.00005 0.00004 1.87134 A3 1.91138 0.00000 0.00001 -0.00000 0.00001 1.91139 A4 2.10249 -0.00000 -0.00000 0.00001 0.00000 2.10249 A5 2.26616 -0.00000 -0.00000 -0.00003 -0.00003 2.26613 A6 1.78736 -0.00000 -0.00000 0.00001 0.00001 1.78737 A7 1.78767 -0.00000 -0.00000 0.00000 -0.00000 1.78767 A8 1.96260 -0.00000 -0.00000 -0.00001 -0.00002 1.96259 A9 2.00995 0.00000 0.00000 -0.00001 -0.00000 2.00994 A10 2.12365 -0.00000 -0.00000 -0.00000 -0.00000 2.12365 A11 2.14957 -0.00000 -0.00000 0.00001 0.00001 2.14957 A12 1.92836 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 -0.00000 -0.00000 -0.00002 -0.00002 2.14301 A14 2.21180 0.00000 0.00000 0.00002 0.00002 2.21182 A15 1.95294 -0.00001 -0.00003 0.00003 0.00000 1.95294 A16 1.91096 -0.00000 -0.00002 -0.00006 -0.00009 1.91087 A17 1.85396 0.00000 0.00002 0.00008 0.00010 1.85406 A18 1.92475 0.00001 0.00003 -0.00004 -0.00001 1.92475 A19 1.91806 0.00000 -0.00001 0.00002 0.00001 1.91807 A20 1.90135 -0.00000 0.00001 -0.00002 -0.00001 1.90134 A21 1.91810 -0.00000 -0.00003 0.00002 -0.00000 1.91809 A22 1.92542 -0.00000 0.00000 -0.00001 -0.00001 1.92541 A23 1.86600 0.00000 0.00002 -0.00000 0.00001 1.86601 A24 1.91939 0.00000 0.00001 0.00004 0.00005 1.91944 A25 1.90635 0.00000 0.00002 -0.00001 0.00001 1.90636 A26 1.92785 -0.00000 -0.00003 -0.00003 -0.00006 1.92779 A27 1.93837 0.00000 0.00001 -0.00001 -0.00000 1.93837 A28 1.92826 0.00000 0.00002 -0.00002 0.00001 1.92827 A29 1.88526 -0.00000 -0.00003 0.00003 -0.00000 1.88526 A30 1.91052 -0.00000 -0.00002 0.00001 -0.00001 1.91051 A31 1.90813 0.00000 0.00001 0.00001 0.00002 1.90815 A32 1.89248 0.00000 0.00000 -0.00002 -0.00002 1.89246 A33 1.91401 -0.00000 -0.00002 -0.00001 -0.00003 1.91398 A34 1.93143 0.00000 0.00002 0.00002 0.00004 1.93147 A35 1.93000 -0.00000 0.00000 0.00000 0.00000 1.93000 A36 1.90150 -0.00000 -0.00000 -0.00000 -0.00001 1.90149 A37 1.89358 0.00000 0.00000 -0.00001 -0.00001 1.89357 A38 1.89262 -0.00000 0.00000 -0.00000 0.00000 1.89262 A39 1.98375 0.00000 0.00001 0.00001 0.00002 1.98377 A40 2.13780 0.00000 -0.00000 0.00002 0.00002 2.13782 A41 2.16150 -0.00001 -0.00001 -0.00003 -0.00004 2.16146 A42 1.92860 0.00000 0.00001 -0.00004 -0.00002 1.92858 A43 2.11513 -0.00000 0.00000 0.00007 0.00008 2.11521 A44 2.23920 -0.00000 -0.00002 -0.00004 -0.00005 2.23914 A45 1.98988 -0.00000 -0.00001 0.00003 0.00002 1.98990 A46 2.08301 0.00000 0.00001 0.00001 0.00002 2.08303 A47 2.21024 -0.00000 -0.00000 -0.00004 -0.00004 2.21019 A48 2.11539 -0.00001 -0.00002 -0.00003 -0.00004 2.11535 A49 2.09192 0.00000 0.00001 -0.00001 -0.00000 2.09192 A50 2.07588 0.00000 0.00000 0.00004 0.00004 2.07592 A51 2.10804 -0.00000 -0.00000 -0.00002 -0.00002 2.10802 A52 2.09623 -0.00000 -0.00001 -0.00003 -0.00004 2.09619 A53 2.07873 0.00000 0.00001 0.00005 0.00006 2.07879 A54 2.09143 -0.00000 -0.00001 -0.00001 -0.00001 2.09141 A55 2.10212 0.00000 0.00001 0.00001 0.00002 2.10214 A56 2.08960 0.00000 -0.00000 -0.00000 -0.00000 2.08959 A57 2.09402 -0.00000 0.00000 -0.00001 -0.00000 2.09401 A58 2.09751 0.00000 -0.00001 -0.00001 -0.00002 2.09749 A59 2.09165 0.00000 0.00000 0.00002 0.00003 2.09168 A60 2.09290 0.00000 -0.00000 -0.00001 -0.00001 2.09289 A61 2.08974 -0.00000 -0.00000 -0.00001 -0.00001 2.08972 A62 2.10055 0.00000 0.00000 0.00002 0.00002 2.10057 A63 2.10640 -0.00000 -0.00000 -0.00002 -0.00002 2.10638 A64 2.08099 0.00000 0.00001 -0.00001 -0.00001 2.08098 A65 2.09578 0.00000 -0.00000 0.00003 0.00003 2.09581 A66 2.10508 -0.00000 -0.00000 -0.00001 -0.00001 2.10508 A67 2.13234 0.00000 0.00000 0.00001 0.00001 2.13235 A68 2.04530 -0.00000 -0.00000 -0.00000 -0.00001 2.04530 A69 2.09118 0.00000 0.00000 0.00001 0.00001 2.09118 A70 2.09001 -0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10194 -0.00000 -0.00000 -0.00001 -0.00001 2.10193 A72 2.07173 0.00000 0.00000 0.00001 0.00001 2.07174 A73 2.07411 -0.00000 -0.00000 -0.00001 -0.00001 2.07410 A74 2.13734 0.00000 0.00000 -0.00000 -0.00000 2.13734 A75 2.06441 -0.00000 -0.00000 -0.00000 -0.00001 2.06440 A76 2.09257 -0.00000 -0.00000 0.00000 -0.00000 2.09257 A77 2.12620 0.00000 0.00000 0.00000 0.00001 2.12621 A78 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A79 2.12718 0.00000 0.00000 -0.00000 0.00000 2.12719 A80 2.07795 -0.00000 -0.00000 -0.00000 -0.00000 2.07795 A81 2.07979 0.00000 0.00001 0.00002 0.00002 2.07981 A82 2.05327 -0.00000 -0.00001 -0.00002 -0.00003 2.05325 A83 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A84 3.13931 0.00002 0.00018 0.00009 0.00027 3.13957 A85 3.14448 0.00000 0.00005 0.00001 0.00006 3.14454 D1 -0.00095 0.00000 0.00006 0.00003 0.00009 -0.00086 D2 3.12336 0.00000 -0.00004 0.00008 0.00004 3.12340 D3 0.00790 -0.00000 -0.00004 -0.00001 -0.00005 0.00785 D4 -3.11151 -0.00000 -0.00006 0.00005 -0.00001 -3.11153 D5 1.15826 0.00000 0.00001 -0.00009 -0.00008 1.15818 D6 -0.96103 -0.00000 0.00001 -0.00014 -0.00013 -0.96116 D7 -3.05791 0.00000 0.00003 -0.00009 -0.00006 -3.05798 D8 0.00903 -0.00000 -0.00005 -0.00000 -0.00006 0.00897 D9 3.07338 -0.00000 -0.00003 -0.00031 -0.00034 3.07304 D10 -0.01121 0.00001 0.00008 -0.00002 0.00007 -0.01114 D11 3.13160 -0.00000 -0.00005 -0.00002 -0.00006 3.13154 D12 -3.06607 0.00000 0.00005 0.00033 0.00038 -3.06569 D13 0.07674 -0.00000 -0.00008 0.00033 0.00025 0.07699 D14 -1.59043 -0.00000 -0.00008 0.00051 0.00044 -1.59000 D15 2.55329 -0.00000 -0.00009 0.00059 0.00050 2.55380 D16 0.50275 -0.00000 -0.00009 0.00060 0.00051 0.50325 D17 1.45629 0.00000 -0.00004 0.00013 0.00009 1.45638 D18 -0.68317 -0.00000 -0.00005 0.00021 0.00016 -0.68301 D19 -2.73371 0.00000 -0.00006 0.00022 0.00016 -2.73355 D20 -0.00430 -0.00000 0.00001 0.00002 0.00003 -0.00427 D21 3.13071 0.00000 0.00002 -0.00007 -0.00005 3.13066 D22 -0.00212 0.00000 0.00004 -0.00003 0.00001 -0.00211 D23 -3.13703 0.00000 0.00003 0.00006 0.00009 -3.13694 D24 0.00789 -0.00001 -0.00007 0.00003 -0.00005 0.00784 D25 -3.13498 0.00000 0.00006 0.00003 0.00009 -3.13489 D26 -0.00629 -0.00000 -0.00006 -0.00004 -0.00010 -0.00639 D27 -3.13033 -0.00000 0.00004 -0.00008 -0.00005 -3.13038 D28 0.01274 0.00000 0.00003 0.00003 0.00006 0.01280 D29 -3.13990 0.00000 0.00002 0.00001 0.00003 -3.13987 D30 0.88816 0.00000 0.00011 0.00024 0.00035 0.88851 D31 3.01105 0.00000 0.00011 0.00026 0.00037 3.01142 D32 -1.15379 0.00000 0.00009 0.00024 0.00033 -1.15346 D33 3.01974 -0.00000 0.00009 0.00015 0.00024 3.01998 D34 -1.14055 -0.00000 0.00008 0.00017 0.00025 -1.14030 D35 0.97779 -0.00000 0.00007 0.00015 0.00022 0.97801 D36 -1.16706 0.00000 0.00011 0.00011 0.00022 -1.16683 D37 0.95583 0.00000 0.00011 0.00013 0.00024 0.95607 D38 3.07418 -0.00000 0.00010 0.00011 0.00020 3.07438 D39 -1.01740 -0.00000 -0.00004 0.00011 0.00007 -1.01733 D40 1.10612 -0.00000 -0.00004 0.00010 0.00007 1.10619 D41 -3.10973 -0.00000 -0.00004 0.00009 0.00005 -3.10968 D42 -3.13592 0.00000 -0.00001 0.00006 0.00005 -3.13587 D43 -1.01240 0.00000 -0.00001 0.00006 0.00004 -1.01235 D44 1.05494 0.00000 -0.00002 0.00005 0.00003 1.05497 D45 1.04184 0.00000 -0.00003 0.00008 0.00005 1.04188 D46 -3.11783 -0.00000 -0.00003 0.00007 0.00004 -3.11779 D47 -1.05049 -0.00000 -0.00003 0.00006 0.00003 -1.05047 D48 -0.03149 -0.00000 0.00002 -0.00004 -0.00001 -0.03150 D49 -3.13956 -0.00000 0.00001 -0.00002 -0.00001 -3.13957 D50 2.04317 -0.00000 0.00001 -0.00002 -0.00001 2.04316 D51 -1.06490 -0.00000 0.00000 -0.00001 -0.00000 -1.06491 D52 -2.12681 0.00000 0.00003 -0.00000 0.00003 -2.12679 D53 1.04830 0.00000 0.00002 0.00001 0.00003 1.04833 D54 0.99102 0.00000 -0.00010 0.00025 0.00015 0.99116 D55 3.08922 0.00000 -0.00011 0.00025 0.00014 3.08936 D56 -1.09646 0.00000 -0.00009 0.00026 0.00017 -1.09629 D57 -1.14284 -0.00000 -0.00012 0.00027 0.00014 -1.14269 D58 0.95536 -0.00000 -0.00013 0.00027 0.00014 0.95550 D59 3.05287 -0.00000 -0.00011 0.00028 0.00017 3.05304 D60 3.06968 -0.00000 -0.00012 0.00028 0.00015 3.06983 D61 -1.11531 -0.00000 -0.00013 0.00028 0.00015 -1.11516 D62 0.98220 -0.00000 -0.00011 0.00029 0.00018 0.98238 D63 2.39198 0.00000 0.00023 -0.00040 -0.00018 2.39181 D64 -0.76867 -0.00000 0.00012 -0.00035 -0.00023 -0.76890 D65 -1.75131 0.00000 0.00024 -0.00042 -0.00018 -1.75149 D66 1.37122 -0.00000 0.00013 -0.00037 -0.00024 1.37099 D67 0.32905 0.00000 0.00025 -0.00042 -0.00017 0.32888 D68 -2.83160 -0.00000 0.00014 -0.00037 -0.00022 -2.83182 D69 -0.01317 0.00000 0.00001 -0.00000 0.00001 -0.01316 D70 3.14042 0.00000 0.00003 0.00001 0.00004 3.14046 D71 3.10425 0.00000 0.00004 -0.00007 -0.00003 3.10421 D72 -0.02534 0.00000 0.00005 -0.00005 -0.00000 -0.02535 D73 2.85362 0.00000 0.00009 -0.00092 -0.00082 2.85280 D74 -0.28889 -0.00000 0.00005 -0.00090 -0.00085 -0.28974 D75 -0.30055 0.00000 0.00008 -0.00093 -0.00085 -0.30140 D76 2.84012 -0.00000 0.00004 -0.00091 -0.00088 2.83925 D77 3.12819 -0.00000 -0.00007 -0.00002 -0.00008 3.12810 D78 -0.03429 -0.00000 -0.00003 -0.00010 -0.00013 -0.03442 D79 -0.01249 -0.00000 -0.00003 -0.00003 -0.00006 -0.01255 D80 3.10822 0.00000 0.00001 -0.00011 -0.00010 3.10811 D81 -3.13134 0.00000 0.00004 0.00001 0.00005 -3.13129 D82 0.00507 0.00000 0.00006 0.00006 0.00013 0.00520 D83 0.00935 -0.00000 0.00000 0.00002 0.00002 0.00938 D84 -3.13742 0.00000 0.00003 0.00008 0.00010 -3.13732 D85 0.00663 0.00000 0.00003 0.00002 0.00004 0.00667 D86 3.13839 0.00000 0.00005 -0.00003 0.00002 3.13842 D87 -3.11429 -0.00000 -0.00001 0.00010 0.00009 -3.11420 D88 0.01748 0.00000 0.00002 0.00005 0.00007 0.01755 D89 3.14109 0.00000 0.00003 -0.00001 0.00001 3.14110 D90 0.00251 -0.00000 -0.00000 0.00000 0.00000 0.00251 D91 0.00925 -0.00000 0.00000 0.00003 0.00003 0.00929 D92 -3.12933 -0.00000 -0.00003 0.00005 0.00002 -3.12930 D93 3.13901 -0.00000 -0.00005 0.00000 -0.00005 3.13896 D94 -0.00101 -0.00000 -0.00005 -0.00000 -0.00005 -0.00105 D95 -0.00560 -0.00000 -0.00002 -0.00001 -0.00004 -0.00564 D96 3.13757 -0.00000 -0.00002 -0.00002 -0.00004 3.13753 D97 -0.00041 0.00000 0.00002 0.00000 0.00002 -0.00038 D98 -3.13677 -0.00000 0.00000 -0.00006 -0.00005 -3.13683 D99 3.13960 0.00000 0.00002 0.00001 0.00002 3.13962 D100 0.00323 -0.00000 -0.00001 -0.00005 -0.00006 0.00318 D101 -3.11098 -0.00000 -0.00005 -0.00001 -0.00006 -3.11104 D102 0.01928 -0.00000 -0.00003 -0.00000 -0.00004 0.01924 D103 -0.00128 -0.00000 -0.00004 -0.00002 -0.00006 -0.00134 D104 3.12898 -0.00000 -0.00002 -0.00002 -0.00004 3.12894 D105 -0.02425 -0.00000 0.00000 -0.00005 -0.00005 -0.02429 D106 3.10840 0.00000 0.00006 0.00004 0.00010 3.10850 D107 -3.13341 -0.00000 -0.00001 -0.00004 -0.00004 -3.13345 D108 -0.00076 0.00000 0.00006 0.00005 0.00010 -0.00066 D109 -3.14080 0.00000 0.00001 0.00001 0.00002 -3.14078 D110 0.00247 -0.00000 -0.00000 -0.00002 -0.00002 0.00244 D111 0.01220 -0.00000 -0.00000 0.00000 -0.00000 0.01220 D112 -3.12771 -0.00000 -0.00002 -0.00002 -0.00004 -3.12776 D113 -3.14144 0.00000 0.00002 0.00001 0.00002 -3.14141 D114 -0.00179 0.00000 0.00001 0.00004 0.00005 -0.00174 D115 -0.00152 0.00000 0.00003 0.00003 0.00006 -0.00146 D116 3.13813 0.00000 0.00003 0.00006 0.00009 3.13822 D117 -0.00053 -0.00000 -0.00002 -0.00000 -0.00002 -0.00055 D118 3.14123 0.00000 -0.00000 0.00004 0.00004 3.14126 D119 -3.14014 -0.00000 -0.00001 -0.00004 -0.00005 -3.14019 D120 0.00162 0.00000 0.00000 0.00000 0.00001 0.00162 D121 3.13446 0.00000 0.00003 0.00005 0.00008 3.13454 D122 0.00169 -0.00000 -0.00003 -0.00004 -0.00006 0.00162 D123 -0.00729 0.00000 0.00002 0.00001 0.00003 -0.00726 D124 -3.14007 -0.00000 -0.00004 -0.00007 -0.00012 -3.14018 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.004106 0.000006 NO RMS Displacement 0.000703 0.000004 NO Predicted change in Energy=-7.177608D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003546 7.876518 6.631035 2 9 0 -2.037149 10.798686 2.859963 3 9 0 2.342398 9.517617 -0.057227 4 8 0 1.068630 8.394249 4.422593 5 7 0 1.132143 11.116583 5.112566 6 7 0 2.111686 10.810141 5.991980 7 7 0 2.805595 12.410804 4.556306 8 7 0 -0.505476 7.375189 6.475002 9 7 0 3.789611 4.381958 12.017841 10 6 0 3.087874 11.612273 5.619207 11 6 0 1.570830 12.065569 4.262997 12 6 0 -0.112667 10.387003 5.120581 13 6 0 -0.073781 9.166434 4.164720 14 6 0 -1.363078 8.304809 4.347099 15 6 0 -1.346641 7.084897 3.417958 16 6 0 -1.492379 7.846265 5.774439 17 6 0 -2.215570 7.206426 8.006613 18 6 0 -0.890112 7.012912 7.750621 19 6 0 3.002981 4.831260 11.298755 20 6 0 0.112405 6.460953 8.677384 21 6 0 -0.128930 6.400269 10.053110 22 6 0 0.812622 5.865392 10.914183 23 6 0 2.024060 5.386030 10.408624 24 6 0 2.279588 5.451991 9.037121 25 6 0 1.329843 5.985533 8.182764 26 6 0 0.038876 9.658218 2.727586 27 6 0 1.155221 9.346681 1.957504 28 6 0 1.257352 9.832487 0.665378 29 6 0 0.283288 10.631557 0.093223 30 6 0 -0.835650 10.950730 0.852109 31 6 0 -0.934568 10.461708 2.140627 32 1 0 4.037302 11.628192 6.134730 33 1 0 0.961101 12.463010 3.464257 34 1 0 0.964855 8.014450 5.313143 35 1 0 -2.224774 8.931080 4.106235 36 1 0 -2.763418 6.975401 8.907181 37 1 0 -1.054083 6.792209 10.460768 38 1 0 0.621042 5.823735 11.980173 39 1 0 3.221331 5.083133 8.647429 40 1 0 1.523328 6.033949 7.118355 41 1 0 1.942277 8.735113 2.376450 42 1 0 0.407302 10.991489 -0.920640 43 1 0 -1.633017 11.571946 0.462445 44 1 0 -0.928364 11.056412 4.845781 45 1 0 -0.261705 10.050357 6.145962 46 1 0 -0.449068 6.493677 3.604271 47 1 0 -2.225287 6.458905 3.588156 48 1 0 -1.343639 7.398804 2.372603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867646 0.000000 3 F 8.718095 5.415863 0.000000 4 O 4.661318 4.227174 4.790953 0.000000 5 N 5.468793 3.901243 5.545103 2.809127 0.000000 6 N 5.931284 5.198317 6.190053 3.063899 1.351584 7 N 7.655741 5.378538 5.465324 4.378086 2.187436 8 N 2.552652 5.209113 7.441129 2.780050 4.305352 9 N 9.347545 12.609213 13.201389 9.010549 10.005005 10 C 7.216998 5.877178 6.096329 3.983078 2.080211 11 C 6.639327 4.073206 5.074614 3.708944 1.347141 12 C 4.115968 2.997250 5.795936 2.419446 1.442880 13 C 4.041053 2.867308 4.877099 1.402809 2.481078 14 C 2.844456 2.980833 5.882138 2.434523 3.836423 15 C 3.700792 3.818427 5.621748 2.925274 5.026983 16 C 1.737325 4.184224 7.176856 2.947294 4.245135 17 C 1.721088 6.278867 9.546842 5.004208 5.905254 18 C 2.542812 6.290176 8.813919 4.101285 5.281000 19 C 8.193874 11.498969 12.302709 7.982368 9.015223 20 C 3.987546 7.568283 9.518902 4.770246 5.951696 21 C 4.706732 8.644579 10.864817 6.092030 6.945710 22 C 6.078908 9.865548 11.664082 6.971470 7.831721 23 C 6.763840 10.137680 11.256349 6.767185 7.853851 24 C 6.291191 9.240056 9.961949 5.605101 6.986154 25 C 4.976138 7.926872 9.022104 4.473146 5.982715 26 C 5.260010 2.372356 3.616790 2.351821 3.001698 27 C 6.426400 3.621323 2.344728 2.644105 3.617665 28 C 7.587499 4.074737 1.341129 4.027507 4.630558 29 C 7.818983 3.614860 2.345939 4.936168 5.113669 30 C 6.895400 2.344823 3.602873 4.786464 4.695872 31 C 5.579216 1.358928 4.057138 3.673494 3.678665 32 H 7.993430 6.950622 6.757778 4.711986 3.121940 33 H 6.839797 3.482047 4.794181 4.181482 2.135193 34 H 4.183787 4.773059 5.744390 0.973702 3.113109 35 H 2.844856 2.253075 6.207859 3.351833 4.130136 36 H 2.459779 7.191232 10.625104 6.067063 6.835487 37 H 4.432040 8.648150 11.383855 6.597878 7.216859 38 H 6.779737 10.723542 12.708534 7.995304 8.685591 39 H 7.114629 9.685759 9.808578 5.783325 7.298115 40 H 4.911734 7.315301 8.018466 3.611772 5.478082 41 H 6.580262 4.508653 2.587508 2.250811 3.716725 42 H 8.852386 4.506160 2.581158 5.977722 6.077880 43 H 7.320249 2.551342 4.504914 5.751472 5.429281 44 H 4.195860 2.288952 6.091409 3.354726 2.078578 45 H 3.532501 3.809198 6.748683 2.735413 2.036555 46 H 4.195105 4.648559 5.508454 2.566171 5.113359 47 H 3.445930 4.404471 6.596081 3.910465 5.940550 48 H 4.595405 3.503952 4.896970 3.318497 5.240113 6 7 8 9 10 6 N 0.000000 7 N 2.259379 0.000000 8 N 4.345313 6.324714 0.000000 9 N 8.969278 11.004779 7.624321 0.000000 10 C 1.317315 1.359078 5.621159 9.680517 0.000000 11 C 2.204089 1.315242 5.586025 11.139949 2.084756 12 C 2.426135 3.595890 3.325625 9.942863 3.463145 13 C 3.288909 4.355466 2.955050 9.974392 4.253672 14 C 4.588715 5.854980 2.475408 10.038886 5.689336 15 C 5.697636 6.848517 3.183919 10.375208 6.708767 16 C 4.671314 6.386818 1.298722 8.881492 5.931747 17 C 5.980858 8.012632 2.301898 7.754338 7.296418 18 C 5.150006 7.280051 1.380722 6.857907 6.443712 19 C 8.043835 10.146382 6.484554 1.156608 8.845711 20 C 5.488530 7.722519 2.463350 5.385416 6.688943 21 C 6.400008 8.657530 3.727615 4.825837 7.561237 22 C 7.096914 9.340073 4.870647 3.504440 8.138808 23 C 6.995384 9.176485 5.082193 2.591314 7.926936 24 C 6.165293 8.293338 4.244964 3.508537 7.091159 25 C 5.356086 7.524172 2.866355 4.830085 6.428274 26 C 4.034816 4.309951 4.421727 11.323240 4.634241 27 C 4.396992 4.343542 5.201200 11.523839 4.719760 28 C 5.482553 4.917733 6.549627 12.845194 5.573049 29 C 6.178209 5.426496 7.207855 13.912163 6.274074 30 C 5.926621 5.395512 6.671614 13.755557 6.209421 31 C 4.922803 4.860380 5.338308 12.523601 5.440989 32 H 2.097041 2.149653 6.232227 9.337036 1.080478 33 H 3.231905 2.144167 6.091089 12.102383 3.144953 34 H 3.097084 4.825874 1.980011 8.131864 4.188701 35 H 5.088398 6.133160 3.314791 10.929815 6.140205 36 H 6.853486 8.915584 3.342698 7.703528 8.157755 37 H 6.792344 9.018226 4.065361 5.629845 7.989339 38 H 7.933771 10.162458 5.829491 3.481374 8.947308 39 H 6.409473 8.402672 4.884880 3.489164 7.198445 40 H 4.942357 6.990893 2.515726 5.645358 5.984392 41 H 4.172109 4.359793 4.963770 10.738669 4.483962 42 H 7.121948 6.145177 8.282893 14.917446 7.095100 43 H 6.721526 6.096282 7.418555 14.650187 6.991469 44 H 3.258271 3.982540 4.047789 10.874100 4.127631 45 H 2.496791 4.184142 2.706329 9.111688 3.733193 46 H 5.557920 6.819941 3.003554 9.654735 6.539874 47 H 6.597042 7.853164 3.482988 10.561832 7.675419 48 H 6.056104 6.863297 4.187213 11.335000 6.923300 11 12 13 14 15 11 C 0.000000 12 C 2.527290 0.000000 13 C 3.334574 1.550797 0.000000 14 C 4.770555 2.548987 1.561392 0.000000 15 C 5.833765 3.914782 2.551592 1.533544 0.000000 16 C 5.428649 2.964201 2.519218 1.504752 2.480710 17 C 7.208520 4.781993 4.815499 3.914745 4.671783 18 C 6.614310 4.348106 4.261777 3.671057 4.357243 19 C 10.192554 8.873746 8.896890 8.913671 9.279280 20 C 7.281864 5.302394 5.264829 4.932365 5.493604 21 C 8.277090 6.342252 6.505985 6.140762 6.780618 22 C 9.124437 7.407223 7.565569 7.335599 7.895758 23 C 9.087925 7.585429 7.594651 7.532201 7.944632 24 C 8.187429 6.739177 6.563209 6.588162 6.884105 25 C 7.238059 5.552544 5.313471 5.229072 5.574544 26 C 3.240325 2.506096 1.523121 2.533774 3.003040 27 C 3.588925 3.562985 2.532733 3.624567 3.675310 28 C 4.245914 4.693962 3.802754 4.770275 4.680462 29 C 4.593601 5.048852 4.341793 5.120521 5.127312 30 C 4.320668 4.365816 3.838952 4.415205 4.667907 31 C 3.654291 3.092124 2.552576 3.115181 3.633763 32 H 3.127007 4.448740 5.180946 6.588217 7.550445 33 H 1.080609 2.864645 3.525485 4.844776 5.852514 34 H 4.228661 2.612880 1.929950 2.537089 3.130304 35 H 4.925059 2.758552 2.164621 1.092132 2.157136 36 H 8.140268 5.744898 5.875858 4.952032 5.670168 37 H 8.550488 6.505875 6.799864 6.305583 7.054957 38 H 9.970827 8.271382 8.528641 8.267786 8.875462 39 H 8.408437 7.189245 6.901144 7.063203 7.226396 40 H 6.673512 5.061290 4.592078 4.600870 4.799391 41 H 3.845643 3.805495 2.729183 3.872208 3.824256 42 H 5.420105 6.093613 5.424312 6.172647 6.096000 43 H 4.995247 5.041209 4.682366 5.083069 5.380583 44 H 2.757536 1.090406 2.183156 2.830013 4.241056 45 H 3.311317 1.089472 2.177603 2.737858 4.172894 46 H 5.963211 4.191700 2.756551 2.160418 1.090821 47 H 6.804454 4.716084 3.506012 2.174112 1.092178 48 H 5.817767 4.242171 2.819351 2.172524 1.091474 16 17 18 19 20 16 C 0.000000 17 C 2.432078 0.000000 18 C 2.227667 1.363751 0.000000 19 C 7.734118 6.611572 5.701318 0.000000 20 C 3.594651 2.534785 1.472613 4.228819 0.000000 21 C 4.717725 3.031849 2.501237 3.717833 1.398051 22 C 5.971085 4.407072 3.771502 2.452550 2.418319 23 C 6.316152 5.201727 4.266629 1.434709 2.794114 24 C 5.532212 4.934210 3.760127 2.454301 2.417456 25 C 4.150577 3.753873 2.484040 3.720367 1.397436 26 C 3.861506 6.241950 5.752525 10.273771 6.754851 27 C 4.881600 7.248078 6.571915 10.538606 7.387265 28 C 6.132585 8.535287 7.922265 11.879739 8.767576 29 C 6.571685 8.977614 8.550275 12.907521 9.545206 30 C 5.856477 8.192125 7.943478 12.701000 9.071485 31 C 4.511794 6.829907 6.585454 11.448910 7.735076 32 H 6.708961 7.883805 6.941997 8.598561 6.969237 33 H 5.715841 7.639105 7.176593 11.126196 7.995104 34 H 2.505809 4.245325 3.222620 7.079139 3.802387 35 H 2.120408 4.264676 4.329231 9.791338 5.697310 36 H 3.491134 1.079135 2.201888 6.600631 2.930499 37 H 4.823361 2.746544 2.724057 4.583374 2.156590 38 H 6.860635 5.074188 4.646164 2.668889 3.401937 39 H 6.173170 5.871875 4.629501 2.672199 3.400692 40 H 3.766310 4.017843 2.680079 4.594733 2.145602 41 H 4.912559 7.164029 6.314279 9.796565 6.944207 42 H 7.637101 10.044999 9.628247 13.928374 10.617665 43 H 6.489819 8.735651 8.628685 13.577737 9.831275 44 H 3.389035 5.144915 4.978901 9.790243 6.073107 45 H 2.551590 3.920148 3.492263 8.027977 4.408161 46 H 2.761814 4.796786 4.201945 8.595659 5.104194 47 H 2.691051 4.481255 4.406329 9.457132 5.600452 48 H 3.434361 5.704327 5.410886 10.254832 6.538341 21 22 23 24 25 21 C 0.000000 22 C 1.383495 0.000000 23 C 2.406332 1.397484 0.000000 24 C 2.780724 2.417903 1.396663 0.000000 25 C 2.407949 2.782553 2.407445 1.384416 0.000000 26 C 8.019083 9.055638 9.010599 7.907171 6.701805 27 C 8.710294 9.615552 9.373530 8.158050 7.076841 28 C 10.091155 10.998802 10.737303 9.503672 8.444846 29 C 10.829269 11.835949 11.702706 10.526462 9.387305 30 C 10.289051 11.393981 11.422382 10.340950 9.114881 31 C 8.930383 10.057539 10.142769 9.109867 7.853097 32 H 7.748701 8.151785 7.828403 7.046906 6.585165 33 H 9.019866 9.952488 9.971849 9.052602 8.022344 34 H 5.125352 6.001106 5.830475 4.707730 3.533334 35 H 6.794328 8.060544 8.386900 7.530403 6.158705 36 H 2.929925 4.248322 5.263115 5.269684 4.273102 37 H 1.084302 2.132877 3.384527 3.864753 3.394573 38 H 2.146723 1.083869 2.151700 3.398607 3.866380 39 H 3.864588 3.398821 2.151049 1.083880 2.146618 40 H 3.387762 3.865466 3.390634 2.142957 1.082935 41 H 8.286887 9.077682 8.702808 7.433518 6.453569 42 H 11.907563 12.903651 12.743128 11.547662 10.429893 43 H 10.999517 12.156675 12.270544 11.237766 9.979473 44 H 7.031005 8.173324 8.474389 7.698559 6.476787 45 H 5.348511 6.434597 6.719446 5.996827 4.817093 46 H 6.457456 7.444556 7.324102 6.168186 4.938151 47 H 6.796601 7.953102 8.107207 7.141358 5.828675 48 H 7.839821 8.942003 8.942611 7.831580 6.550024 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401616 1.384207 0.000000 29 C 2.819041 2.426255 1.383717 0.000000 30 C 2.439835 2.785397 2.380334 1.389173 0.000000 31 C 1.392016 2.375718 2.716025 2.388280 1.381740 32 H 5.610423 5.564253 6.392691 7.182319 7.218775 33 H 3.043031 3.466915 3.852420 3.895833 3.512637 34 H 3.200705 3.615438 4.999253 5.878889 5.635990 35 H 2.748366 4.026678 4.977674 5.028544 4.074063 36 H 7.296420 8.323263 9.605043 10.016773 9.187149 37 H 8.319295 9.149417 10.513595 11.136208 10.472217 38 H 10.032574 10.637217 12.020798 12.826878 12.338632 39 H 8.130434 8.197667 9.493509 10.610916 10.566684 40 H 5.883687 6.143621 7.492700 8.486941 8.306946 41 H 2.144378 1.081198 2.145023 3.400275 3.866452 42 H 3.901654 3.398307 2.140403 1.082982 2.165463 43 H 3.404181 3.867981 3.379517 2.166306 1.083301 44 H 2.716109 3.950525 4.873512 4.922947 3.996146 45 H 3.453899 4.477278 5.691380 6.104954 5.400460 46 H 3.319787 3.664043 4.764096 5.475933 5.252538 47 H 4.012807 4.735621 5.661489 5.993206 5.439994 48 H 2.672511 3.195439 3.950011 4.277050 3.896939 31 32 33 34 35 31 C 0.000000 32 H 6.483289 0.000000 33 H 3.057902 4.158289 0.000000 34 H 4.434156 4.813946 4.817477 0.000000 35 H 2.805543 7.113565 4.799632 3.531370 0.000000 36 H 7.828492 8.693949 8.579704 5.281738 5.211900 37 H 9.094188 8.247638 9.228766 5.662864 6.806274 38 H 10.988512 8.918058 10.803539 7.026146 8.930463 39 H 9.409519 7.058135 9.297124 4.980137 8.067788 40 H 7.100992 6.211533 7.416290 2.737347 5.613779 41 H 3.363477 5.184950 4.005402 3.177872 4.516069 42 H 3.384175 7.959934 4.658260 6.930634 6.036770 43 H 2.129966 8.020630 4.066241 6.552403 4.538893 44 H 2.769760 5.161992 2.730789 3.613342 2.597045 45 H 4.082238 4.579427 3.808897 2.518523 3.044160 46 H 4.257139 7.272825 6.135236 2.689269 3.057128 47 H 4.447890 8.510382 6.798360 3.946176 2.525878 48 H 3.098796 7.809985 5.670073 3.788792 2.475834 36 37 38 39 40 36 H 0.000000 37 H 2.317114 0.000000 38 H 4.714254 2.460200 0.000000 39 H 6.282147 4.948566 4.291524 0.000000 40 H 4.739454 4.288325 4.949301 2.474941 0.000000 41 H 8.239575 8.837943 10.121921 7.368725 5.473341 42 H 11.080095 12.219085 13.899006 11.592040 9.510424 43 H 9.680888 11.097184 13.068312 11.517958 9.215914 44 H 6.042933 7.051759 8.982267 8.206861 6.033284 45 H 4.830968 5.464516 7.258209 6.562179 4.501491 46 H 5.805956 6.889609 8.470519 6.394912 4.055920 47 H 5.371069 6.979656 8.884312 7.560069 5.166722 48 H 6.700429 8.116047 9.932081 8.097823 5.710035 41 42 43 44 45 41 H 0.000000 42 H 4.279975 0.000000 43 H 4.949118 2.532342 0.000000 44 H 4.441464 5.919445 4.469445 0.000000 45 H 4.560332 7.160319 6.041366 1.773993 0.000000 46 H 3.500016 6.437275 6.087825 4.752853 4.375531 47 H 4.900811 6.914050 6.021963 4.939707 4.826651 48 H 3.547250 5.178671 4.598647 4.434767 4.737042 46 47 48 46 H 0.000000 47 H 1.776632 0.000000 48 H 1.771022 1.771519 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338156 0.0735353 0.0655825 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1319446445 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0908377529 Hartrees. 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-44707.chk" B after Tr= 0.000373 0.000196 -0.000332 Rot= 1.000000 -0.000009 0.000008 -0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827037 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000009156 -0.000000655 0.000010008 2 9 0.000004271 0.000000203 0.000002307 3 9 -0.000000170 -0.000000038 0.000001638 4 8 0.000008357 0.000000130 -0.000000291 5 7 0.000004191 -0.000005540 -0.000011316 6 7 0.000008384 -0.000002086 0.000003263 7 7 0.000003879 -0.000003656 0.000003815 8 7 -0.000000140 0.000006168 -0.000006030 9 7 -0.000004096 0.000001987 -0.000000161 10 6 -0.000008326 0.000009033 0.000003846 11 6 -0.000005386 -0.000005367 0.000004650 12 6 -0.000012920 0.000005627 -0.000002000 13 6 -0.000005787 -0.000002733 -0.000005112 14 6 0.000004716 -0.000002550 0.000002085 15 6 0.000001478 0.000001034 -0.000000710 16 6 0.000012108 -0.000007881 0.000004559 17 6 0.000007938 0.000000663 -0.000007583 18 6 -0.000010964 0.000002585 0.000002032 19 6 0.000004973 -0.000002364 -0.000002032 20 6 0.000002594 -0.000001434 -0.000002155 21 6 0.000007298 -0.000002857 0.000003719 22 6 -0.000004004 0.000003096 -0.000003201 23 6 -0.000000797 -0.000000311 0.000000205 24 6 -0.000003094 0.000000736 0.000003022 25 6 0.000001054 0.000003256 0.000005700 26 6 0.000004433 0.000002171 0.000000683 27 6 0.000001471 0.000001804 -0.000002070 28 6 -0.000001462 0.000000440 -0.000001777 29 6 -0.000001770 -0.000000434 0.000003126 30 6 0.000003911 -0.000002866 -0.000000930 31 6 -0.000008506 -0.000000749 -0.000006288 32 1 0.000000859 -0.000000580 -0.000001376 33 1 0.000000640 0.000000915 -0.000000953 34 1 -0.000002803 -0.000003797 0.000001386 35 1 -0.000003966 0.000006963 -0.000004994 36 1 -0.000001941 0.000000919 -0.000003429 37 1 0.000000045 -0.000002831 0.000001082 38 1 -0.000000476 -0.000000704 -0.000001632 39 1 -0.000000819 0.000000448 -0.000000321 40 1 0.000000203 -0.000001693 -0.000000112 41 1 0.000001399 -0.000000727 0.000001116 42 1 0.000001069 0.000001544 0.000000009 43 1 -0.000000391 0.000001673 -0.000000013 44 1 -0.000003597 0.000001030 0.000001209 45 1 0.000003562 -0.000001827 0.000002445 46 1 0.000001358 -0.000000546 -0.000001149 47 1 0.000001204 0.000001929 0.000002051 48 1 -0.000000824 -0.000000128 0.000001678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012920 RMS 0.000004033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008846 RMS 0.000002481 Search for a local minimum. Step number 79 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 DE= 8.94D-09 DEPred=-7.18D-09 R=-1.25D+00 Trust test=-1.25D+00 RLast= 2.36D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00004 0.00183 0.00227 0.00276 0.00357 Eigenvalues --- 0.00625 0.00717 0.00991 0.01188 0.01456 Eigenvalues --- 0.01572 0.01774 0.01866 0.01907 0.02040 Eigenvalues --- 0.02107 0.02132 0.02149 0.02178 0.02198 Eigenvalues --- 0.02212 0.02235 0.02248 0.02261 0.02275 Eigenvalues --- 0.02290 0.02327 0.02346 0.02401 0.02488 Eigenvalues --- 0.02598 0.02921 0.03516 0.04151 0.04575 Eigenvalues --- 0.04920 0.05171 0.05324 0.05445 0.05497 Eigenvalues --- 0.05718 0.05775 0.06029 0.06721 0.06821 Eigenvalues --- 0.07483 0.07980 0.08217 0.09373 0.11945 Eigenvalues --- 0.13083 0.14146 0.14808 0.15096 0.15418 Eigenvalues --- 0.15640 0.15733 0.15910 0.15955 0.15992 Eigenvalues --- 0.16000 0.16016 0.16061 0.16699 0.18150 Eigenvalues --- 0.18559 0.19156 0.19799 0.20249 0.20788 Eigenvalues --- 0.21338 0.21849 0.22408 0.22638 0.23133 Eigenvalues --- 0.23242 0.23665 0.23844 0.24198 0.24681 Eigenvalues --- 0.24999 0.25043 0.25727 0.25937 0.26128 Eigenvalues --- 0.26951 0.27769 0.28327 0.30155 0.30523 Eigenvalues --- 0.32389 0.33224 0.33427 0.34182 0.34551 Eigenvalues --- 0.34691 0.34730 0.34830 0.35182 0.35485 Eigenvalues --- 0.35515 0.35600 0.35604 0.35700 0.35791 Eigenvalues --- 0.35904 0.36062 0.36107 0.37092 0.37507 Eigenvalues --- 0.37821 0.39753 0.40325 0.41219 0.42666 Eigenvalues --- 0.43448 0.43921 0.44572 0.45436 0.45755 Eigenvalues --- 0.45838 0.46388 0.46942 0.47175 0.47575 Eigenvalues --- 0.47702 0.48434 0.49224 0.50804 0.51761 Eigenvalues --- 0.51841 0.53064 0.54075 0.55836 0.57017 Eigenvalues --- 0.64265 0.65693 1.30483 Eigenvalue 1 is 4.05D-05 Eigenvector: D18 D19 D17 D13 D65 1 -0.38564 -0.37304 -0.35573 0.26541 0.22030 D63 D67 D12 D66 D64 1 0.21766 0.20949 0.20942 0.18674 0.18410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-3.17432550D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.01310 0.23853 0.74836 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00076787 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28307 0.00001 0.00005 -0.00000 0.00004 3.28311 R2 3.25238 -0.00001 -0.00003 0.00000 -0.00002 3.25236 R3 2.56800 -0.00000 -0.00001 -0.00000 -0.00001 2.56799 R4 2.53437 -0.00000 -0.00000 0.00000 -0.00000 2.53436 R5 2.65092 0.00001 0.00002 0.00000 0.00002 2.65095 R6 1.84003 0.00000 0.00001 0.00000 0.00001 1.84004 R7 2.55412 0.00001 0.00002 -0.00000 0.00002 2.55414 R8 2.54573 -0.00001 -0.00002 -0.00000 -0.00002 2.54570 R9 2.72665 0.00000 0.00001 -0.00000 0.00001 2.72666 R10 2.48936 -0.00000 -0.00000 0.00000 -0.00000 2.48936 R11 2.56829 -0.00001 -0.00002 -0.00000 -0.00002 2.56826 R12 2.48545 0.00000 0.00001 0.00000 0.00001 2.48546 R13 2.45423 -0.00001 -0.00002 0.00000 -0.00002 2.45421 R14 2.60919 0.00000 0.00002 -0.00000 0.00002 2.60921 R15 2.18567 -0.00000 -0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04205 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.93058 -0.00000 -0.00000 0.00001 0.00000 2.93059 R19 2.06057 0.00000 0.00001 -0.00000 0.00000 2.06057 R20 2.05880 0.00000 -0.00000 0.00000 0.00000 2.05881 R21 2.95060 -0.00001 -0.00003 0.00000 -0.00003 2.95057 R22 2.87828 0.00000 0.00000 0.00000 0.00000 2.87829 R23 2.89798 -0.00000 -0.00001 0.00000 -0.00001 2.89797 R24 2.84357 0.00000 0.00002 0.00000 0.00002 2.84359 R25 2.06383 0.00001 0.00002 0.00000 0.00003 2.06386 R26 2.06135 0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06392 -0.00000 -0.00000 -0.00000 -0.00000 2.06391 R28 2.06259 -0.00000 -0.00001 0.00000 -0.00000 2.06258 R29 2.57712 -0.00001 -0.00001 -0.00000 -0.00001 2.57710 R30 2.03927 -0.00000 -0.00001 0.00000 -0.00001 2.03926 R31 2.78284 0.00001 0.00002 -0.00000 0.00002 2.78286 R32 2.71121 -0.00000 -0.00001 0.00000 -0.00000 2.71120 R33 2.64193 0.00000 0.00001 -0.00000 0.00001 2.64195 R34 2.64077 -0.00000 -0.00001 -0.00000 -0.00001 2.64076 R35 2.61443 -0.00001 -0.00002 0.00000 -0.00002 2.61441 R36 2.04903 -0.00000 -0.00000 0.00000 -0.00000 2.04903 R37 2.64086 -0.00000 0.00000 -0.00000 0.00000 2.64086 R38 2.04822 -0.00000 -0.00000 0.00000 -0.00000 2.04821 R39 2.63931 -0.00000 -0.00002 -0.00000 -0.00002 2.63929 R40 2.61617 -0.00000 -0.00000 -0.00000 -0.00000 2.61617 R41 2.04824 -0.00000 -0.00000 -0.00000 -0.00000 2.04824 R42 2.04645 0.00000 -0.00000 -0.00000 -0.00001 2.04644 R43 2.62958 0.00000 0.00000 -0.00000 0.00000 2.62958 R44 2.63053 0.00000 0.00001 0.00000 0.00001 2.63054 R45 2.61577 -0.00000 -0.00000 0.00000 0.00000 2.61577 R46 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R47 2.61485 -0.00000 -0.00000 0.00000 -0.00000 2.61484 R48 2.62516 -0.00000 -0.00000 0.00000 -0.00000 2.62515 R49 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 -0.00000 -0.00000 2.61111 R51 2.04714 0.00000 0.00000 -0.00000 0.00000 2.04715 A1 1.55985 -0.00000 -0.00001 -0.00000 -0.00002 1.55983 A2 1.87134 -0.00000 -0.00005 -0.00000 -0.00005 1.87129 A3 1.91139 -0.00000 0.00000 0.00000 0.00000 1.91139 A4 2.10249 0.00000 -0.00001 -0.00000 -0.00001 2.10248 A5 2.26613 0.00000 0.00003 0.00000 0.00003 2.26616 A6 1.78737 -0.00000 -0.00001 0.00000 -0.00001 1.78736 A7 1.78767 0.00000 0.00000 -0.00000 -0.00000 1.78767 A8 1.96259 -0.00000 0.00001 -0.00000 0.00001 1.96260 A9 2.00994 0.00000 0.00001 0.00000 0.00001 2.00995 A10 2.12365 0.00000 0.00000 -0.00000 0.00000 2.12365 A11 2.14957 -0.00000 -0.00001 0.00000 -0.00001 2.14956 A12 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A13 2.14301 0.00000 0.00002 0.00000 0.00002 2.14303 A14 2.21182 -0.00000 -0.00002 0.00000 -0.00002 2.21180 A15 1.95294 -0.00000 -0.00003 -0.00001 -0.00003 1.95291 A16 1.91087 0.00000 0.00006 -0.00001 0.00006 1.91093 A17 1.85406 -0.00000 -0.00008 0.00000 -0.00008 1.85398 A18 1.92475 0.00000 0.00004 0.00001 0.00005 1.92479 A19 1.91807 0.00000 -0.00001 -0.00000 -0.00002 1.91805 A20 1.90134 0.00000 0.00002 0.00000 0.00002 1.90135 A21 1.91809 0.00000 -0.00002 -0.00001 -0.00002 1.91807 A22 1.92541 0.00000 0.00001 0.00000 0.00001 1.92542 A23 1.86601 -0.00000 -0.00000 0.00001 0.00000 1.86601 A24 1.91944 -0.00001 -0.00004 0.00000 -0.00004 1.91940 A25 1.90636 0.00000 0.00001 0.00001 0.00002 1.90637 A26 1.92779 0.00001 0.00004 -0.00001 0.00003 1.92782 A27 1.93837 0.00000 0.00001 0.00000 0.00001 1.93838 A28 1.92827 -0.00001 0.00001 0.00000 0.00002 1.92829 A29 1.88526 0.00000 -0.00002 -0.00001 -0.00003 1.88523 A30 1.91051 0.00000 -0.00001 -0.00000 -0.00001 1.91051 A31 1.90815 -0.00000 -0.00001 0.00000 -0.00001 1.90815 A32 1.89246 0.00000 0.00002 0.00000 0.00002 1.89248 A33 1.91398 0.00000 0.00001 -0.00000 0.00001 1.91399 A34 1.93147 -0.00000 -0.00002 0.00000 -0.00002 1.93145 A35 1.93000 -0.00000 -0.00000 0.00000 -0.00000 1.93000 A36 1.90149 0.00000 0.00000 -0.00000 0.00000 1.90149 A37 1.89357 -0.00000 0.00001 0.00000 0.00001 1.89358 A38 1.89262 0.00000 0.00000 0.00000 0.00000 1.89263 A39 1.98377 0.00000 -0.00001 0.00000 -0.00000 1.98376 A40 2.13782 -0.00000 -0.00002 0.00000 -0.00002 2.13780 A41 2.16146 -0.00000 0.00003 -0.00001 0.00003 2.16148 A42 1.92858 0.00001 0.00003 0.00000 0.00004 1.92862 A43 2.11521 -0.00001 -0.00007 0.00000 -0.00007 2.11514 A44 2.23914 0.00000 0.00004 -0.00000 0.00004 2.23918 A45 1.98990 -0.00000 -0.00003 -0.00000 -0.00003 1.98988 A46 2.08303 -0.00000 -0.00001 0.00000 -0.00001 2.08302 A47 2.21019 0.00000 0.00004 -0.00000 0.00004 2.21023 A48 2.11535 0.00000 0.00003 -0.00000 0.00002 2.11537 A49 2.09192 0.00000 0.00001 0.00000 0.00001 2.09193 A50 2.07592 -0.00000 -0.00004 0.00000 -0.00004 2.07588 A51 2.10802 0.00000 0.00002 -0.00000 0.00002 2.10804 A52 2.09619 0.00000 0.00003 -0.00000 0.00003 2.09622 A53 2.07879 -0.00000 -0.00005 0.00000 -0.00005 2.07874 A54 2.09141 0.00000 0.00001 -0.00000 0.00001 2.09142 A55 2.10214 -0.00000 -0.00001 0.00000 -0.00001 2.10213 A56 2.08959 -0.00000 0.00000 -0.00000 0.00000 2.08959 A57 2.09401 0.00000 0.00001 0.00000 0.00001 2.09402 A58 2.09749 -0.00000 0.00002 -0.00000 0.00001 2.09750 A59 2.09168 -0.00000 -0.00002 0.00000 -0.00002 2.09166 A60 2.09289 0.00000 0.00001 -0.00000 0.00001 2.09290 A61 2.08972 -0.00000 0.00001 -0.00000 0.00001 2.08973 A62 2.10057 -0.00000 -0.00002 0.00000 -0.00002 2.10055 A63 2.10638 0.00000 0.00002 -0.00000 0.00002 2.10640 A64 2.08098 -0.00000 0.00001 0.00000 0.00001 2.08099 A65 2.09581 -0.00000 -0.00003 -0.00000 -0.00003 2.09578 A66 2.10508 0.00000 0.00001 0.00000 0.00001 2.10508 A67 2.13235 -0.00000 -0.00001 0.00000 -0.00001 2.13234 A68 2.04530 -0.00000 0.00000 -0.00000 0.00000 2.04530 A69 2.09118 -0.00000 -0.00001 0.00000 -0.00000 2.09118 A70 2.09001 0.00000 -0.00000 -0.00000 -0.00000 2.09001 A71 2.10193 0.00000 0.00001 -0.00000 0.00001 2.10194 A72 2.07174 -0.00000 -0.00001 0.00000 -0.00001 2.07174 A73 2.07410 0.00000 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D79 -0.01255 -0.00000 0.00003 -0.00001 0.00002 -0.01253 D80 3.10811 0.00000 0.00011 0.00000 0.00011 3.10822 D81 -3.13129 0.00000 -0.00001 0.00001 -0.00000 -3.13129 D82 0.00520 -0.00000 -0.00007 0.00002 -0.00005 0.00514 D83 0.00938 0.00000 -0.00002 0.00000 -0.00002 0.00936 D84 -3.13732 -0.00000 -0.00008 0.00001 -0.00007 -3.13739 D85 0.00667 0.00000 -0.00002 0.00001 -0.00001 0.00666 D86 3.13842 0.00000 0.00002 0.00001 0.00004 3.13845 D87 -3.11420 -0.00000 -0.00010 -0.00000 -0.00010 -3.11429 D88 0.01755 -0.00000 -0.00005 0.00000 -0.00005 0.01749 D89 3.14110 0.00000 0.00001 0.00001 0.00002 3.14112 D90 0.00251 0.00000 -0.00000 -0.00000 -0.00001 0.00250 D91 0.00929 -0.00000 -0.00003 0.00000 -0.00003 0.00926 D92 -3.12930 -0.00000 -0.00005 -0.00001 -0.00005 -3.12936 D93 3.13896 -0.00000 0.00000 -0.00001 -0.00001 3.13895 D94 -0.00105 -0.00000 0.00001 -0.00001 -0.00000 -0.00106 D95 -0.00564 -0.00000 0.00002 -0.00001 0.00001 -0.00563 D96 3.13753 0.00000 0.00002 -0.00001 0.00002 3.13755 D97 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D115 -0.00146 -0.00000 -0.00004 0.00001 -0.00003 -0.00148 D116 3.13822 -0.00000 -0.00007 0.00001 -0.00006 3.13816 D117 -0.00055 0.00000 0.00001 -0.00000 0.00000 -0.00055 D118 3.14126 -0.00000 -0.00003 0.00000 -0.00003 3.14123 D119 -3.14019 0.00000 0.00004 -0.00000 0.00003 -3.14016 D120 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00162 D121 3.13454 -0.00000 -0.00005 0.00001 -0.00004 3.13450 D122 0.00162 0.00000 0.00004 -0.00001 0.00003 0.00165 D123 -0.00726 -0.00000 -0.00001 0.00000 -0.00001 -0.00727 D124 -3.14018 0.00000 0.00008 -0.00001 0.00007 -3.14012 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.004845 0.000006 NO RMS Displacement 0.000768 0.000004 NO Predicted change in Energy=-1.575224D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003750 7.876296 6.631000 2 9 0 -2.037047 10.798961 2.860000 3 9 0 2.342075 9.517156 -0.057497 4 8 0 1.068438 8.394038 4.422439 5 7 0 1.132492 11.116145 5.112602 6 7 0 2.111623 10.809781 5.992516 7 7 0 2.806343 12.410032 4.556783 8 7 0 -0.505570 7.375455 6.475025 9 7 0 3.789963 4.382672 12.017809 10 6 0 3.088058 11.611724 5.619987 11 6 0 1.571649 12.064892 4.263028 12 6 0 -0.112548 10.386946 5.120483 13 6 0 -0.073894 9.166379 4.164607 14 6 0 -1.363298 8.304971 4.347107 15 6 0 -1.347195 7.085096 3.417916 16 6 0 -1.492523 7.846376 5.774450 17 6 0 -2.215687 7.206253 8.006536 18 6 0 -0.890186 7.013000 7.750612 19 6 0 3.003306 4.831860 11.298683 20 6 0 0.112422 6.461166 8.677370 21 6 0 -0.129337 6.399345 10.052978 22 6 0 0.812305 5.864606 10.914020 23 6 0 2.024292 5.386503 10.408580 24 6 0 2.280238 5.453585 9.037218 25 6 0 1.330394 5.986987 8.182886 26 6 0 0.038760 9.658139 2.727461 27 6 0 1.155002 9.346412 1.957306 28 6 0 1.257126 9.832205 0.665174 29 6 0 0.283169 10.631457 0.093095 30 6 0 -0.835671 10.950810 0.852048 31 6 0 -0.934601 10.461780 2.140560 32 1 0 4.037290 11.627607 6.135875 33 1 0 0.962322 12.462248 3.463938 34 1 0 0.964562 8.014200 5.312968 35 1 0 -2.224910 8.931423 4.106351 36 1 0 -2.763568 6.975127 8.907053 37 1 0 -1.054955 6.790210 10.460609 38 1 0 0.620352 5.822049 11.979905 39 1 0 3.222386 5.085697 8.647591 40 1 0 1.524231 6.036205 7.118580 41 1 0 1.941983 8.734710 2.376204 42 1 0 0.407202 10.991414 -0.920758 43 1 0 -1.632937 11.572201 0.462451 44 1 0 -0.928066 11.056580 4.845688 45 1 0 -0.261678 10.050299 6.145852 46 1 0 -0.449568 6.493849 3.603895 47 1 0 -2.225794 6.459121 3.588406 48 1 0 -1.344560 7.399042 2.372574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867949 0.000000 3 F 8.718157 5.415859 0.000000 4 O 4.661385 4.227163 4.790967 0.000000 5 N 5.469064 3.901384 5.545248 2.808967 0.000000 6 N 5.931276 5.198484 6.190851 3.064178 1.351594 7 N 7.655999 5.378945 5.465880 4.377964 2.187431 8 N 2.552660 5.209052 7.441089 2.779950 4.304906 9 N 9.347602 12.609055 13.201224 9.010406 10.004184 10 C 7.217043 5.877484 6.097338 3.983277 2.080211 11 C 6.639721 4.073543 5.074589 3.708611 1.347127 12 C 4.116318 2.997205 5.795963 2.419437 1.442886 13 C 4.041221 2.867280 4.877100 1.402821 2.481058 14 C 2.844470 2.980841 5.882152 2.434532 3.836359 15 C 3.700551 3.818371 5.621755 2.925351 5.026944 16 C 1.737349 4.184290 7.176855 2.947268 4.245013 17 C 1.721075 6.279036 9.546836 5.004204 5.905287 18 C 2.542827 6.290221 8.813902 4.101245 5.280732 19 C 8.193936 11.498819 12.302522 7.982204 9.014422 20 C 3.987575 7.568255 9.518841 4.770158 5.951215 21 C 4.706758 8.644935 10.865097 6.092326 6.946059 22 C 6.078934 9.865794 11.664282 6.971675 7.831835 23 C 6.763903 10.137565 11.256200 6.767039 7.853120 24 C 6.291260 9.239590 9.961439 5.604544 6.984592 25 C 4.976208 7.926403 9.021613 4.472525 5.981143 26 C 5.260176 2.372345 3.616784 2.351836 3.001821 27 C 6.426498 3.621316 2.344723 2.644123 3.617783 28 C 7.587603 4.074734 1.341128 4.027526 4.630729 29 C 7.819140 3.614862 2.345941 4.936183 5.113875 30 C 6.895614 2.344832 3.602874 4.786481 4.696096 31 C 5.579441 1.358923 4.057139 3.673512 3.678872 32 H 7.993356 6.950941 6.759113 4.712315 3.121944 33 H 6.840393 3.482454 4.793514 4.180947 2.135191 34 H 4.183746 4.773008 5.744415 0.973709 3.112943 35 H 2.844950 2.253083 6.207903 3.351840 4.130097 36 H 2.459718 7.191411 10.625096 6.067071 6.835582 37 H 4.432075 8.648922 11.384489 6.598527 7.218021 38 H 6.779737 10.723996 12.708941 7.995699 8.686173 39 H 7.114693 9.685001 9.807718 5.782433 7.295897 40 H 4.911851 7.314510 8.017604 3.610582 5.475692 41 H 6.580307 4.508645 2.587507 2.250826 3.716771 42 H 8.852548 4.506166 2.581160 5.977737 6.078078 43 H 7.320508 2.551362 4.504916 5.751491 5.429501 44 H 4.196429 2.288922 6.091376 3.354742 2.078627 45 H 3.532793 3.809101 6.748726 2.735427 2.036503 46 H 4.195042 4.648383 5.508125 2.566140 5.113192 47 H 3.445429 4.404589 6.596182 3.910432 5.940466 48 H 4.595092 3.503794 4.897236 3.318813 5.240266 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344779 6.324191 0.000000 9 N 8.968205 11.003314 7.624356 0.000000 10 C 1.317315 1.359067 5.620608 9.679048 0.000000 11 C 2.204088 1.315250 5.585569 11.138852 2.084753 12 C 2.426142 3.595909 3.325407 9.942535 3.463159 13 C 3.289149 4.355554 2.954960 9.974268 4.253914 14 C 4.588738 5.855032 2.475425 10.038934 5.689412 15 C 5.697830 6.848638 3.184110 10.375531 6.709020 16 C 4.671101 6.386698 1.298710 8.881522 5.931562 17 C 5.980576 8.012546 2.301880 7.754402 7.296129 18 C 5.149495 7.279617 1.380734 6.857943 6.443155 19 C 8.042764 10.144985 6.484579 1.156607 8.844282 20 C 5.487777 7.721753 2.463364 5.385441 6.688068 21 C 6.400093 8.657641 3.727746 4.825810 7.561213 22 C 7.096772 9.339874 4.870742 3.504415 8.138501 23 C 6.994368 9.175244 5.082222 2.591310 7.925629 24 C 6.163397 8.291154 4.244896 3.508567 7.088915 25 C 5.354192 7.522138 2.866251 4.830108 6.426157 26 C 4.035297 4.310319 4.421671 11.323101 4.634805 27 C 4.397669 4.343958 5.201149 11.523691 4.720549 28 C 5.483283 4.918321 6.549587 12.845038 5.573973 29 C 6.178852 5.427176 7.207821 13.911998 6.274939 30 C 5.927128 5.396170 6.671582 13.755404 6.210129 31 C 4.923226 4.860914 5.338264 12.523463 5.441560 32 H 2.097042 2.149640 6.231645 9.335277 1.080478 33 H 3.231911 2.144166 6.090716 12.101397 3.144947 34 H 3.097225 4.825693 1.979814 8.131776 4.188756 35 H 5.088356 6.133279 3.314782 10.929821 6.140256 36 H 6.853217 8.915546 3.342690 7.703661 8.157473 37 H 6.793233 9.019268 4.065614 5.629773 7.990193 38 H 7.934115 10.162816 5.829620 3.481332 8.947540 39 H 6.406899 8.399625 4.884741 3.489234 7.195378 40 H 4.939643 6.988011 2.515521 5.645366 5.981450 41 H 4.172818 4.360050 4.963711 10.738520 4.484733 42 H 7.122598 6.145877 8.282869 14.917274 7.095994 43 H 6.721952 6.096943 7.418536 14.650033 6.992105 44 H 3.258194 3.982600 4.047706 10.873829 4.127587 45 H 2.496573 4.184045 2.706036 9.111403 3.733003 46 H 5.558100 6.819837 3.003957 9.655291 6.540036 47 H 6.597058 7.853248 3.483017 10.561999 7.675524 48 H 6.056593 6.863729 4.187429 11.335447 6.923906 11 12 13 14 15 11 C 0.000000 12 C 2.527301 0.000000 13 C 3.334497 1.550799 0.000000 14 C 4.770533 2.548942 1.561376 0.000000 15 C 5.833715 3.914755 2.551584 1.533542 0.000000 16 C 5.428574 2.964203 2.519228 1.504764 2.480709 17 C 7.208615 4.782185 4.815578 3.914737 4.671658 18 C 6.614037 4.348081 4.261785 3.671086 4.357329 19 C 10.191508 8.873426 8.896756 8.913705 9.279570 20 C 7.281312 5.302245 5.264782 4.932397 5.493781 21 C 8.277396 6.342771 6.506340 6.140931 6.780669 22 C 9.124463 7.407562 7.565820 7.335732 7.895860 23 C 9.086999 7.585149 7.594540 7.532242 7.944905 24 C 8.185619 6.738270 6.562706 6.588087 6.884523 25 C 7.236326 5.551579 5.312920 5.228979 5.574968 26 C 3.240397 2.506114 1.523124 2.533788 3.003023 27 C 3.588883 3.563016 2.532740 3.624580 3.675312 28 C 4.245983 4.693988 3.802758 4.770293 4.680458 29 C 4.593828 5.048862 4.341791 5.120547 5.127299 30 C 4.321013 4.365821 3.838951 4.415235 4.667878 31 C 3.654604 3.092138 2.552577 3.115198 3.633713 32 H 3.127005 4.448755 5.181252 6.588319 7.550787 33 H 1.080609 2.864676 3.525257 4.844735 5.852329 34 H 4.228360 2.612880 1.929932 2.536999 3.130284 35 H 4.925143 2.758457 2.164594 1.092145 2.157139 36 H 8.140441 5.745131 5.875945 4.952005 5.669994 37 H 8.551685 6.507041 6.800611 6.305908 7.054919 38 H 9.971371 8.272067 8.529092 8.267972 8.875482 39 H 8.405860 7.187873 6.900331 7.063029 7.226906 40 H 6.670943 5.059682 4.591073 4.600672 4.800018 41 H 3.845434 3.805530 2.729191 3.872211 3.824276 42 H 5.420326 6.093613 5.424310 6.172686 6.096009 43 H 4.995648 5.041198 4.682366 5.083115 5.380570 44 H 2.757672 1.090408 2.183195 2.830082 4.241095 45 H 3.311298 1.089473 2.177593 2.737740 4.172818 46 H 5.962910 4.191638 2.756437 2.160424 1.090824 47 H 6.804436 4.716024 3.505985 2.174095 1.092176 48 H 5.817924 4.242220 2.819477 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611647 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228846 0.000000 21 C 4.717836 3.031812 2.501270 3.717829 1.398058 22 C 5.971166 4.407064 3.771529 2.452553 2.418330 23 C 6.316180 5.201800 4.266669 1.434707 2.794143 24 C 5.532164 4.934318 3.760148 2.454301 2.417465 25 C 4.150512 3.753984 2.484056 3.720369 1.397432 26 C 3.861535 6.242027 5.752543 10.273624 6.754811 27 C 4.881606 7.248103 6.571910 10.538441 7.387211 28 C 6.132600 8.535317 7.922266 11.879567 8.767528 29 C 6.571723 8.977685 8.550296 12.907349 9.545169 30 C 5.856535 8.192243 7.943520 12.700846 9.071464 31 C 4.511848 6.830030 6.585496 11.448771 7.735054 32 H 6.708738 7.883366 6.941325 8.596853 6.968207 33 H 5.715855 7.639399 7.176466 11.125272 7.994698 34 H 2.505673 4.245241 3.222515 7.079023 3.802271 35 H 2.120441 4.264708 4.329258 9.791338 5.697324 36 H 3.491108 1.079132 2.201897 6.600782 2.930568 37 H 4.823592 2.746428 2.724127 4.583339 2.156613 38 H 6.860745 5.074131 4.646182 2.668897 3.401941 39 H 6.173059 5.871997 4.629505 2.672213 3.400689 40 H 3.766193 4.018017 2.680112 4.594711 2.145605 41 H 4.912540 7.164010 6.314249 9.796392 6.944134 42 H 7.637148 10.045077 9.628274 13.928195 10.617632 43 H 6.489901 8.735807 8.628748 13.577588 9.831269 44 H 3.389191 5.145284 4.979012 9.789994 6.073074 45 H 2.551509 3.920318 3.492201 8.027696 4.407994 46 H 2.761955 4.796868 4.202253 8.596180 5.104611 47 H 2.690902 4.480868 4.406200 9.457265 5.600430 48 H 3.434350 5.704170 5.410987 10.255232 6.538567 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019426 9.055882 9.010482 7.906676 6.701293 27 C 8.710605 9.615775 9.373397 8.157537 7.076323 28 C 10.091465 10.999025 10.737168 9.503168 8.444351 29 C 10.829598 11.836184 11.702575 10.525966 9.386825 30 C 10.289405 11.394234 11.422268 10.340473 9.114415 31 C 8.930744 10.057798 10.142665 9.109397 7.852623 32 H 7.748497 8.151280 7.826847 7.044399 6.582866 33 H 9.020308 9.952643 9.971058 9.050951 8.020782 34 H 5.125629 6.001310 5.830359 4.707207 3.532684 35 H 6.794499 8.060670 8.386910 7.530283 6.158573 36 H 2.929819 4.248298 5.263260 5.269916 4.273331 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146707 1.083867 2.151699 3.398587 3.866357 39 H 3.864562 3.398807 2.151046 1.083880 2.146605 40 H 3.387750 3.865442 3.390615 2.142934 1.082932 41 H 8.287168 9.077883 8.702662 7.432988 6.453029 42 H 11.907891 12.903884 12.742994 11.547169 10.429425 43 H 10.999885 12.156938 12.270438 11.237305 9.979031 44 H 7.031619 8.173746 8.474193 7.697771 6.475979 45 H 5.349076 6.434974 6.719189 5.995925 4.816088 46 H 6.457720 7.444877 7.324612 6.168873 4.938859 47 H 6.796279 7.952869 8.107313 7.141778 5.829120 48 H 7.839947 8.942195 8.942978 7.832078 6.550496 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401613 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439837 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716026 2.388276 1.381738 32 H 5.611090 5.565238 6.393853 7.183378 7.219600 33 H 3.042761 3.466338 3.851897 3.895590 3.512719 34 H 3.200701 3.615456 4.999272 5.878894 5.635984 35 H 2.748391 4.026712 4.977718 5.028598 4.074113 36 H 7.296503 8.323291 9.605074 10.016846 9.187272 37 H 8.320024 9.150095 10.514276 11.136925 10.472971 38 H 10.033023 10.637644 12.021230 12.827328 12.339100 39 H 8.129615 8.196809 9.492659 10.610082 10.565882 40 H 5.882767 6.142683 7.491823 8.486107 8.306136 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901651 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716114 3.950518 4.873485 4.922901 3.996109 45 H 3.453903 4.477316 5.691411 6.104954 5.400440 46 H 3.319538 3.663743 4.763770 5.475620 5.252260 47 H 4.012872 4.735685 5.661599 5.993369 5.440162 48 H 2.672646 3.195701 3.950223 4.277152 3.896925 31 32 33 34 35 31 C 0.000000 32 H 6.483934 0.000000 33 H 3.058025 4.158281 0.000000 34 H 4.434145 4.814098 4.817058 0.000000 35 H 2.805570 7.113615 4.799778 3.531282 0.000000 36 H 7.828621 8.693484 8.580109 5.281674 5.211909 37 H 9.094951 8.248315 9.230105 5.663463 6.806628 38 H 10.988981 8.918108 10.804207 7.026525 8.930654 39 H 9.408734 7.054741 9.294711 4.979319 8.067559 40 H 7.100159 6.208458 7.413918 2.736043 5.613543 41 H 3.363486 5.185970 4.004677 3.177903 4.516094 42 H 3.384171 7.961052 4.658012 6.930641 6.036837 43 H 2.129966 8.021364 4.066507 6.552395 4.538959 44 H 2.769756 5.161919 2.731063 3.613373 2.597060 45 H 4.082219 4.579206 3.808981 2.518543 3.043966 46 H 4.256887 7.273121 6.134722 2.689268 3.057134 47 H 4.448002 8.510527 6.798317 3.945980 2.525974 48 H 3.098752 7.810730 5.669994 3.788981 2.475720 36 37 38 39 40 36 H 0.000000 37 H 2.316697 0.000000 38 H 4.714119 2.460132 0.000000 39 H 6.282429 4.948540 4.291517 0.000000 40 H 4.739771 4.288342 4.949276 2.474888 0.000000 41 H 8.239560 8.838571 10.122321 7.367837 5.472347 42 H 11.080173 12.219801 13.899456 11.591206 9.509617 43 H 9.681050 11.097958 13.068791 11.517179 9.215151 44 H 6.043345 7.053038 8.983037 8.205618 6.031912 45 H 4.831188 5.465766 7.258943 6.560844 4.499847 46 H 5.806007 6.889764 8.470749 6.395702 4.056887 47 H 5.370612 6.979088 8.883900 7.560709 5.167560 48 H 6.700202 8.116086 9.932200 8.098419 5.710679 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532340 0.000000 44 H 4.441465 5.919383 4.469393 0.000000 45 H 4.560389 7.160313 6.041323 1.774007 0.000000 46 H 3.499743 6.436974 6.087585 4.752844 4.375522 47 H 4.900827 6.914254 6.022180 4.939786 4.826473 48 H 3.547589 5.178788 4.598585 4.434788 4.737027 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338051 0.0735405 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1361406966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0950341007 Hartrees. 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-44707.chk" B after Tr= -0.000380 -0.000240 0.000342 Rot= 1.000000 0.000010 -0.000008 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000223 -0.000000169 -0.000000240 2 9 0.000000042 -0.000000138 -0.000000145 3 9 0.000000299 0.000000311 0.000000226 4 8 0.000000326 -0.000000119 -0.000000068 5 7 -0.000000406 0.000000117 0.000000014 6 7 0.000000209 -0.000000045 -0.000000093 7 7 -0.000000551 0.000000226 0.000000053 8 7 0.000000115 0.000000012 -0.000000186 9 7 0.000000093 0.000000022 0.000000322 10 6 -0.000000558 0.000000339 0.000000621 11 6 0.000000185 0.000000025 0.000000338 12 6 -0.000000443 0.000000035 0.000000095 13 6 -0.000000122 0.000000291 -0.000000073 14 6 0.000000010 -0.000000110 0.000000034 15 6 0.000000263 -0.000000212 -0.000000260 16 6 0.000000202 -0.000000351 -0.000000367 17 6 -0.000000002 -0.000000280 -0.000000394 18 6 -0.000000140 -0.000000285 0.000000081 19 6 -0.000000446 0.000000115 0.000000006 20 6 0.000000096 -0.000000152 -0.000000274 21 6 -0.000000110 -0.000000259 -0.000000124 22 6 -0.000000097 -0.000000127 0.000000059 23 6 -0.000000194 0.000000101 -0.000000109 24 6 -0.000000254 0.000000129 -0.000000112 25 6 0.000000145 0.000000023 0.000000218 26 6 0.000000040 0.000000311 -0.000000176 27 6 0.000000036 0.000000171 0.000000244 28 6 0.000000261 0.000000323 0.000000055 29 6 0.000000018 0.000000149 0.000000197 30 6 0.000000333 -0.000000116 -0.000000049 31 6 0.000000391 -0.000000089 -0.000000035 32 1 -0.000000320 0.000000369 0.000000402 33 1 -0.000000150 -0.000000004 0.000000303 34 1 0.000000082 0.000000119 0.000000132 35 1 0.000000045 -0.000000139 -0.000000203 36 1 -0.000000148 -0.000000386 -0.000000199 37 1 -0.000000327 -0.000000248 -0.000000111 38 1 -0.000000286 -0.000000159 -0.000000065 39 1 -0.000000010 0.000000181 0.000000150 40 1 0.000000079 -0.000000004 0.000000114 41 1 0.000000290 0.000000250 0.000000152 42 1 0.000000328 0.000000184 0.000000121 43 1 0.000000121 -0.000000013 -0.000000062 44 1 -0.000000053 -0.000000099 -0.000000173 45 1 -0.000000189 -0.000000108 -0.000000045 46 1 0.000000363 0.000000018 -0.000000064 47 1 0.000000301 -0.000000156 -0.000000275 48 1 0.000000358 -0.000000055 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000621 RMS 0.000000219 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 0.000000087 Search for a local minimum. Step number 80 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 DE= -1.54D-08 DEPred=-1.58D-08 R= 9.78D-01 Trust test= 9.78D-01 RLast= 2.60D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00006 0.00171 0.00194 0.00267 0.00297 Eigenvalues --- 0.00676 0.00749 0.01071 0.01189 0.01575 Eigenvalues --- 0.01697 0.01787 0.01844 0.01900 0.02033 Eigenvalues --- 0.02052 0.02131 0.02145 0.02173 0.02199 Eigenvalues --- 0.02215 0.02237 0.02253 0.02254 0.02270 Eigenvalues --- 0.02276 0.02320 0.02364 0.02390 0.02439 Eigenvalues --- 0.02651 0.02916 0.03507 0.04338 0.04406 Eigenvalues --- 0.04810 0.05043 0.05233 0.05409 0.05524 Eigenvalues --- 0.05703 0.05862 0.06478 0.06800 0.07362 Eigenvalues --- 0.07696 0.08131 0.08863 0.09702 0.11735 Eigenvalues --- 0.13464 0.14422 0.14652 0.15102 0.15111 Eigenvalues --- 0.15529 0.15722 0.15895 0.15934 0.15993 Eigenvalues --- 0.16003 0.16014 0.16048 0.16432 0.17840 Eigenvalues --- 0.18347 0.18957 0.19705 0.20268 0.20660 Eigenvalues --- 0.21468 0.22109 0.22399 0.22573 0.23032 Eigenvalues --- 0.23360 0.23633 0.23906 0.24252 0.24534 Eigenvalues --- 0.24901 0.24989 0.25398 0.25904 0.26100 Eigenvalues --- 0.26582 0.28347 0.29408 0.29971 0.30378 Eigenvalues --- 0.31744 0.33016 0.33584 0.34388 0.34520 Eigenvalues --- 0.34643 0.34747 0.35046 0.35122 0.35490 Eigenvalues --- 0.35525 0.35582 0.35631 0.35737 0.35841 Eigenvalues --- 0.35926 0.36071 0.36602 0.36899 0.37164 Eigenvalues --- 0.37872 0.38569 0.41035 0.41653 0.42831 Eigenvalues --- 0.42942 0.44228 0.44562 0.45136 0.45851 Eigenvalues --- 0.46149 0.46960 0.47393 0.47583 0.47945 Eigenvalues --- 0.48471 0.49317 0.50197 0.51426 0.52729 Eigenvalues --- 0.53180 0.53958 0.55276 0.55954 0.57062 Eigenvalues --- 0.65197 0.65549 1.30598 Eigenvalue 1 is 6.43D-05 Eigenvector: D30 D33 D32 D35 D36 1 0.29308 0.29136 0.27327 0.27156 0.26913 D38 D31 D34 D37 D17 1 0.24933 0.24717 0.24546 0.22323 0.18544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-7.04994443D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53945 -0.04341 0.50397 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012421 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 3.28311 0.00000 0.00000 -0.00001 -0.00000 3.28311 R2 3.25236 0.00000 -0.00000 -0.00000 -0.00001 3.25236 R3 2.56799 -0.00000 0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 -0.00000 -0.00000 0.00000 -0.00000 2.53436 R5 2.65095 0.00000 -0.00000 0.00001 0.00000 2.65095 R6 1.84004 0.00000 -0.00000 0.00000 0.00000 1.84004 R7 2.55414 0.00000 0.00001 -0.00001 -0.00000 2.55414 R8 2.54570 -0.00000 0.00000 -0.00000 0.00000 2.54570 R9 2.72666 -0.00000 0.00000 0.00000 0.00001 2.72667 R10 2.48936 -0.00000 -0.00000 0.00000 0.00000 2.48937 R11 2.56826 0.00000 0.00000 -0.00000 -0.00000 2.56826 R12 2.48546 -0.00000 -0.00001 0.00000 -0.00000 2.48546 R13 2.45421 0.00000 -0.00000 0.00001 0.00001 2.45421 R14 2.60921 0.00000 0.00000 0.00001 0.00001 2.60922 R15 2.18567 0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 0.00000 -0.00000 0.00000 -0.00000 2.04181 R17 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R18 2.93059 -0.00000 -0.00001 0.00001 -0.00000 2.93059 R19 2.06057 -0.00000 0.00001 -0.00000 0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 0.00000 0.00000 2.05881 R21 2.95057 0.00000 -0.00000 0.00001 0.00000 2.95058 R22 2.87829 -0.00000 -0.00001 0.00001 0.00000 2.87829 R23 2.89797 0.00000 -0.00001 0.00002 0.00001 2.89798 R24 2.84359 -0.00000 0.00000 -0.00001 -0.00001 2.84358 R25 2.06386 0.00000 -0.00000 -0.00000 -0.00000 2.06385 R26 2.06136 0.00000 -0.00000 0.00000 0.00000 2.06136 R27 2.06391 0.00000 0.00000 -0.00000 0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 -0.00000 0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 0.00000 -0.00000 0.00000 -0.00000 2.03926 R31 2.78286 -0.00000 0.00001 -0.00000 0.00000 2.78286 R32 2.71120 0.00000 -0.00000 0.00000 -0.00000 2.71120 R33 2.64195 0.00000 0.00000 -0.00000 0.00000 2.64195 R34 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 -0.00000 -0.00000 0.00000 -0.00000 2.61441 R36 2.04903 0.00000 -0.00000 0.00000 0.00000 2.04903 R37 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 -0.00000 0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 0.00000 -0.00000 -0.00000 2.63929 R40 2.61617 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R42 2.04644 -0.00000 0.00000 -0.00000 0.00000 2.04645 R43 2.62958 -0.00000 0.00000 -0.00000 0.00000 2.62958 R44 2.63054 -0.00000 -0.00000 0.00000 -0.00000 2.63054 R45 2.61577 -0.00000 -0.00000 0.00000 0.00000 2.61577 R46 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 -0.00000 -0.00000 0.00000 0.00000 2.61484 R48 2.62515 -0.00000 -0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 0.00000 0.00000 2.04654 R50 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R51 2.04715 0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 -0.00000 0.00001 -0.00000 0.00000 1.55984 A2 1.87129 -0.00000 0.00000 0.00001 0.00001 1.87130 A3 1.91139 -0.00000 -0.00000 -0.00000 -0.00001 1.91138 A4 2.10248 0.00000 0.00000 0.00002 0.00002 2.10250 A5 2.26616 -0.00000 0.00000 -0.00001 -0.00001 2.26615 A6 1.78736 -0.00000 0.00000 0.00000 0.00000 1.78736 A7 1.78767 -0.00000 0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 -0.00000 0.00000 -0.00001 -0.00001 1.96259 A9 2.00995 0.00000 -0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 0.00000 0.00000 -0.00000 0.00000 2.12365 A11 2.14956 -0.00000 -0.00000 0.00000 0.00000 2.14957 A12 1.92835 0.00000 0.00000 0.00000 0.00001 1.92836 A13 2.14303 -0.00000 0.00000 -0.00001 -0.00000 2.14302 A14 2.21180 -0.00000 -0.00000 0.00000 -0.00000 2.21180 A15 1.95291 -0.00000 0.00001 0.00001 0.00003 1.95294 A16 1.91093 -0.00000 0.00002 -0.00003 -0.00001 1.91092 A17 1.85398 0.00000 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0.00000 -0.00001 -0.00000 2.09142 A55 2.10213 0.00000 -0.00000 0.00001 0.00000 2.10213 A56 2.08959 0.00000 0.00000 -0.00000 0.00000 2.08960 A57 2.09402 -0.00000 -0.00000 -0.00000 -0.00000 2.09402 A58 2.09750 0.00000 0.00000 -0.00001 -0.00000 2.09750 A59 2.09166 0.00000 -0.00000 0.00001 0.00000 2.09166 A60 2.09290 0.00000 0.00000 -0.00000 0.00000 2.09290 A61 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A62 2.10055 -0.00000 -0.00000 0.00000 0.00000 2.10055 A63 2.10640 0.00000 0.00000 -0.00000 -0.00000 2.10640 A64 2.08099 0.00000 -0.00000 0.00000 -0.00000 2.08099 A65 2.09578 -0.00000 0.00000 0.00000 0.00000 2.09578 A66 2.10508 -0.00000 0.00000 -0.00000 -0.00000 2.10508 A67 2.13234 0.00000 -0.00000 0.00000 0.00000 2.13234 A68 2.04530 0.00000 0.00000 -0.00000 -0.00000 2.04530 A69 2.09118 -0.00000 -0.00000 0.00000 -0.00000 2.09118 A70 2.09001 0.00000 -0.00000 0.00000 0.00000 2.09001 A71 2.10194 0.00000 0.00000 -0.00000 -0.00000 2.10194 A72 2.07174 -0.00000 -0.00000 0.00000 -0.00000 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-3.13587 D43 -1.01241 -0.00000 0.00000 0.00005 0.00006 -1.01235 D44 1.05493 -0.00000 0.00001 0.00005 0.00006 1.05498 D45 1.04180 0.00000 0.00001 0.00003 0.00004 1.04184 D46 -3.11786 0.00000 0.00001 0.00003 0.00004 -3.11782 D47 -1.05052 0.00000 0.00001 0.00003 0.00004 -1.05048 D48 -0.03146 0.00000 -0.00001 -0.00000 -0.00001 -0.03147 D49 -3.13954 0.00000 -0.00001 -0.00001 -0.00002 -3.13956 D50 2.04319 0.00000 -0.00001 -0.00001 -0.00001 2.04317 D51 -1.06490 0.00000 -0.00000 -0.00001 -0.00002 -1.06492 D52 -2.12678 -0.00000 -0.00002 0.00001 -0.00000 -2.12678 D53 1.04832 -0.00000 -0.00001 0.00000 -0.00001 1.04831 D54 0.99090 0.00000 0.00005 -0.00001 0.00004 0.99094 D55 3.08909 0.00000 0.00005 -0.00001 0.00004 3.08913 D56 -1.09656 0.00000 0.00004 -0.00000 0.00004 -1.09653 D57 -1.14298 -0.00000 0.00006 -0.00002 0.00004 -1.14294 D58 0.95521 -0.00000 0.00006 -0.00002 0.00004 0.95525 D59 3.05274 -0.00000 0.00005 -0.00002 0.00003 3.05278 D60 3.06953 -0.00000 0.00006 -0.00002 0.00004 3.06958 D61 -1.11546 0.00000 0.00006 -0.00002 0.00005 -1.11542 D62 0.98207 0.00000 0.00005 -0.00001 0.00004 0.98211 D63 2.39222 -0.00000 -0.00010 0.00007 -0.00003 2.39219 D64 -0.76854 -0.00000 -0.00005 0.00002 -0.00003 -0.76857 D65 -1.75106 -0.00000 -0.00011 0.00008 -0.00003 -1.75109 D66 1.37136 -0.00000 -0.00005 0.00003 -0.00003 1.37133 D67 0.32931 -0.00000 -0.00011 0.00008 -0.00003 0.32928 D68 -2.83145 -0.00000 -0.00006 0.00003 -0.00003 -2.83148 D69 -0.01316 0.00000 -0.00001 0.00001 0.00001 -0.01315 D70 3.14045 0.00000 -0.00002 0.00002 0.00000 3.14046 D71 3.10428 0.00000 -0.00001 0.00000 -0.00001 3.10427 D72 -0.02529 0.00000 -0.00002 0.00001 -0.00002 -0.02531 D73 2.85369 0.00000 0.00001 0.00001 0.00001 2.85370 D74 -0.28887 -0.00000 0.00003 -0.00001 0.00002 -0.28885 D75 -0.30050 0.00000 0.00001 0.00001 0.00002 -0.30048 D76 2.84013 -0.00000 0.00004 -0.00001 0.00003 2.84016 D77 3.12811 -0.00000 0.00004 -0.00004 0.00000 3.12811 D78 -0.03432 -0.00000 0.00002 -0.00002 -0.00000 -0.03433 D79 -0.01253 0.00000 0.00002 -0.00002 -0.00001 -0.01253 D80 3.10822 0.00000 0.00000 -0.00001 -0.00001 3.10821 D81 -3.13129 0.00000 -0.00002 0.00002 -0.00000 -3.13130 D82 0.00514 -0.00000 -0.00004 0.00003 -0.00001 0.00514 D83 0.00936 0.00000 -0.00000 0.00001 0.00000 0.00936 D84 -3.13739 -0.00000 -0.00002 0.00002 0.00000 -3.13739 D85 0.00666 -0.00000 -0.00002 0.00002 0.00001 0.00667 D86 3.13845 -0.00000 -0.00003 0.00003 0.00000 3.13846 D87 -3.11429 -0.00000 -0.00000 0.00001 0.00001 -3.11429 D88 0.01749 -0.00000 -0.00001 0.00002 0.00001 0.01750 D89 3.14112 0.00000 -0.00001 0.00002 0.00000 3.14112 D90 0.00250 0.00000 0.00000 -0.00000 -0.00000 0.00250 D91 0.00926 0.00000 -0.00000 0.00001 0.00000 0.00926 D92 -3.12936 -0.00000 0.00001 -0.00001 -0.00000 -3.12936 D93 3.13895 0.00000 0.00003 -0.00004 -0.00001 3.13895 D94 -0.00106 -0.00000 0.00003 -0.00003 -0.00000 -0.00106 D95 -0.00563 0.00000 0.00001 -0.00002 -0.00000 -0.00563 D96 3.13755 0.00000 0.00001 -0.00001 -0.00000 3.13755 D97 -0.00038 -0.00000 -0.00001 0.00001 0.00000 -0.00038 D98 -3.13678 0.00000 0.00000 0.00000 0.00000 -3.13677 D99 3.13962 -0.00000 -0.00001 0.00001 -0.00000 3.13962 D100 0.00323 0.00000 0.00001 -0.00001 0.00000 0.00323 D101 -3.11103 -0.00000 0.00003 -0.00003 -0.00000 -3.11104 D102 0.01924 -0.00000 0.00002 -0.00002 -0.00000 0.01924 D103 -0.00132 -0.00000 0.00002 -0.00002 0.00000 -0.00132 D104 3.12895 -0.00000 0.00001 -0.00001 -0.00000 3.12895 D105 -0.02424 0.00000 0.00000 0.00001 0.00002 -0.02423 D106 3.10847 0.00000 -0.00004 0.00004 0.00000 3.10848 D107 -3.13342 0.00000 0.00001 0.00001 0.00001 -3.13341 D108 -0.00070 0.00000 -0.00003 0.00003 -0.00000 -0.00070 D109 -3.14079 0.00000 -0.00001 0.00001 0.00000 -3.14079 D110 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D111 0.01220 0.00000 0.00000 0.00000 0.00001 0.01220 D112 -3.12774 0.00000 0.00001 -0.00001 0.00000 -3.12774 D113 -3.14142 -0.00000 -0.00001 0.00001 -0.00000 -3.14142 D114 -0.00177 -0.00000 -0.00001 -0.00001 -0.00002 -0.00179 D115 -0.00148 0.00000 -0.00002 0.00002 0.00000 -0.00148 D116 3.13816 -0.00000 -0.00002 0.00001 -0.00001 3.13815 D117 -0.00055 -0.00000 0.00001 -0.00001 -0.00000 -0.00055 D118 3.14123 -0.00000 -0.00000 -0.00001 -0.00001 3.14122 D119 -3.14016 0.00000 0.00001 0.00000 0.00001 -3.14015 D120 0.00162 0.00000 -0.00000 0.00001 0.00000 0.00162 D121 3.13450 -0.00000 -0.00002 0.00001 -0.00001 3.13449 D122 0.00165 -0.00000 0.00002 -0.00001 0.00000 0.00166 D123 -0.00727 0.00000 -0.00001 0.00001 -0.00001 -0.00728 D124 -3.14012 -0.00000 0.00003 -0.00002 0.00001 -3.14011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000659 0.000006 NO RMS Displacement 0.000124 0.000004 NO Predicted change in Energy=-3.560203D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003700 7.876368 6.631011 2 9 0 -2.037003 10.798973 2.860058 3 9 0 2.342044 9.517174 -0.057550 4 8 0 1.068481 8.393980 4.422395 5 7 0 1.132540 11.116182 5.112524 6 7 0 2.111800 10.809871 5.992310 7 7 0 2.806181 12.410313 4.556628 8 7 0 -0.505536 7.375436 6.475044 9 7 0 3.789822 4.382522 12.017907 10 6 0 3.088103 11.611957 5.619740 11 6 0 1.571496 12.065052 4.262985 12 6 0 -0.112450 10.386891 5.120508 13 6 0 -0.073841 9.166349 4.164598 14 6 0 -1.363249 8.304947 4.347116 15 6 0 -1.347152 7.085053 3.417946 16 6 0 -1.492477 7.846380 5.774462 17 6 0 -2.215669 7.206306 8.006551 18 6 0 -0.890174 7.012997 7.750636 19 6 0 3.003195 4.831732 11.298761 20 6 0 0.112406 6.461128 8.677406 21 6 0 -0.129380 6.399307 10.053010 22 6 0 0.812231 5.864538 10.914066 23 6 0 2.024214 5.386410 10.408644 24 6 0 2.280190 5.453496 9.037289 25 6 0 1.330376 5.986924 8.182941 26 6 0 0.038787 9.658131 2.727458 27 6 0 1.155012 9.346409 1.957276 28 6 0 1.257112 9.832220 0.665148 29 6 0 0.283147 10.631484 0.093100 30 6 0 -0.835674 10.950832 0.852079 31 6 0 -0.934581 10.461784 2.140586 32 1 0 4.037389 11.627909 6.135526 33 1 0 0.962036 12.462403 3.463995 34 1 0 0.964614 8.014115 5.312915 35 1 0 -2.224861 8.931394 4.106351 36 1 0 -2.763559 6.975191 8.907066 37 1 0 -1.054994 6.790198 10.460625 38 1 0 0.620258 5.821977 11.979948 39 1 0 3.222337 5.085586 8.647680 40 1 0 1.524232 6.036142 7.118638 41 1 0 1.942002 8.734700 2.376147 42 1 0 0.407170 10.991462 -0.920748 43 1 0 -1.632943 11.572239 0.462512 44 1 0 -0.928034 11.056487 4.845819 45 1 0 -0.261456 10.050191 6.145878 46 1 0 -0.449548 6.493782 3.603960 47 1 0 -2.225774 6.459104 3.588416 48 1 0 -1.344479 7.398983 2.372600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867875 0.000000 3 F 8.718146 5.415856 0.000000 4 O 4.661391 4.227165 4.790974 0.000000 5 N 5.469066 3.901311 5.545213 2.809051 0.000000 6 N 5.931418 5.198431 6.190710 3.064258 1.351591 7 N 7.656007 5.378773 5.465923 4.378191 2.187434 8 N 2.552663 5.209042 7.441138 2.779987 4.304989 9 N 9.347597 12.609081 13.201415 9.010510 10.004381 10 C 7.217158 5.877371 6.097240 3.983451 2.080213 11 C 6.639657 4.073380 5.074687 3.708802 1.347128 12 C 4.116269 2.997223 5.795967 2.419433 1.442890 13 C 4.041203 2.867279 4.877100 1.402824 2.481082 14 C 2.844457 2.980847 5.882157 2.434524 3.836386 15 C 3.700556 3.818421 5.621784 2.925319 5.026975 16 C 1.737346 4.184263 7.176869 2.947279 4.245054 17 C 1.721072 6.278978 9.546862 5.004237 5.905339 18 C 2.542826 6.290197 8.813961 4.101297 5.280828 19 C 8.193931 11.498838 12.302694 7.982302 9.014610 20 C 3.987575 7.568249 9.518937 4.770232 5.951352 21 C 4.706751 8.644920 10.865195 6.092406 6.946204 22 C 6.078927 9.865791 11.664409 6.971767 7.832002 23 C 6.763899 10.137577 11.256351 6.767132 7.853296 24 C 6.291263 9.239614 9.961596 5.604635 6.984762 25 C 4.976214 7.926420 9.021742 4.472607 5.981295 26 C 5.260146 2.372342 3.616784 2.351842 3.001791 27 C 6.426485 3.621314 2.344723 2.644130 3.617761 28 C 7.587582 4.074732 1.341127 4.027534 4.630684 29 C 7.819099 3.614859 2.345941 4.936190 5.113807 30 C 6.895558 2.344831 3.602873 4.786487 4.696019 31 C 5.579386 1.358923 4.057137 3.673517 3.678810 32 H 7.993528 6.950831 6.758963 4.712486 3.121945 33 H 6.840232 3.482236 4.793754 4.181140 2.135189 34 H 4.183763 4.773012 5.744422 0.973709 3.113065 35 H 2.844922 2.253083 6.207884 3.351836 4.130112 36 H 2.459719 7.191349 10.625121 6.067106 6.835638 37 H 4.432061 8.648886 11.384562 6.598597 7.218145 38 H 6.779729 10.723987 12.709066 7.995793 8.686343 39 H 7.114701 9.685041 9.807900 5.782525 7.296072 40 H 4.911862 7.314537 8.017734 3.610655 5.475831 41 H 6.580317 4.508644 2.587504 2.250836 3.716779 42 H 8.852508 4.506165 2.581158 5.977744 6.078000 43 H 7.320438 2.551359 4.504917 5.751495 5.429410 44 H 4.196244 2.288967 6.091463 3.354744 2.078620 45 H 3.532813 3.809180 6.748691 2.735354 2.036512 46 H 4.195030 4.648448 5.508224 2.566125 5.113252 47 H 3.445459 4.404612 6.596198 3.910420 5.940501 48 H 4.595103 3.503874 4.897225 3.318743 5.240265 6 7 8 9 10 6 N 0.000000 7 N 2.259373 0.000000 8 N 4.344976 6.324379 0.000000 9 N 8.968522 11.003803 7.624366 0.000000 10 C 1.317315 1.359065 5.620845 9.679550 0.000000 11 C 2.204082 1.315248 5.585675 11.139168 2.084748 12 C 2.426157 3.595915 3.325379 9.942549 3.463172 13 C 3.289183 4.355631 2.954978 9.974335 4.253978 14 C 4.588820 5.855089 2.475428 10.038954 5.689501 15 C 5.697892 6.848735 3.184100 10.375525 6.709117 16 C 4.671246 6.386788 1.298714 8.881532 5.931713 17 C 5.980788 8.012655 2.301885 7.754396 7.296343 18 C 5.149739 7.279818 1.380740 6.857942 6.443434 19 C 8.043081 10.145446 6.484587 1.156608 8.844770 20 C 5.488067 7.722049 2.463373 5.385438 6.688434 21 C 6.400409 8.657940 3.727755 4.825805 7.561601 22 C 7.097103 9.340237 4.870753 3.504410 8.138938 23 C 6.994684 9.175662 5.082230 2.591311 7.926090 24 C 6.163685 8.291580 4.244905 3.508569 7.089359 25 C 5.354466 7.522505 2.866260 4.830109 6.426555 26 C 4.035238 4.310318 4.421695 11.323196 4.634766 27 C 4.397575 4.344019 5.201191 11.523832 4.720508 28 C 5.483152 4.918312 6.549627 12.845193 5.573865 29 C 6.178711 5.427063 7.207849 13.912129 6.274779 30 C 5.927010 5.396005 6.671595 13.755494 6.209967 31 C 4.923147 4.860794 5.338273 12.523533 5.441451 32 H 2.097043 2.149639 6.231930 9.335916 1.080478 33 H 3.231903 2.144162 6.090765 12.101664 3.144941 34 H 3.097396 4.825960 1.979848 8.131863 4.189011 35 H 5.088432 6.133271 3.314785 10.929839 6.140305 36 H 6.853444 8.915653 3.342693 7.703640 8.157700 37 H 6.793540 9.019509 4.065619 5.629768 7.990543 38 H 7.934455 10.163174 5.829632 3.481323 8.947982 39 H 6.407162 8.400091 4.884751 3.489236 7.195830 40 H 4.939872 6.988372 2.515527 5.645369 5.981814 41 H 4.172746 4.360211 4.963769 10.738689 4.484758 42 H 7.122437 6.145733 8.282899 14.917413 7.095801 43 H 6.721827 6.096718 7.418540 14.650104 6.991913 44 H 3.258198 3.982567 4.047594 10.873768 4.127573 45 H 2.496605 4.184052 2.705963 9.111314 3.733025 46 H 5.558177 6.820021 3.003926 9.655267 6.540187 47 H 6.597153 7.853337 3.483032 10.562003 7.675641 48 H 6.056593 6.863773 4.187413 11.335432 6.923933 11 12 13 14 15 11 C 0.000000 12 C 2.527301 0.000000 13 C 3.334561 1.550799 0.000000 14 C 4.770555 2.548945 1.561377 0.000000 15 C 5.833781 3.914759 2.551589 1.533545 0.000000 16 C 5.428599 2.964173 2.519227 1.504759 2.480706 17 C 7.208629 4.782143 4.815579 3.914729 4.671651 18 C 6.614137 4.348056 4.261807 3.671088 4.357319 19 C 10.191803 8.873435 8.896817 8.913722 9.279560 20 C 7.281486 5.302235 5.264822 4.932407 5.493770 21 C 8.277563 6.342767 6.506382 6.140939 6.780656 22 C 9.124678 7.407565 7.565871 7.335745 7.895848 23 C 9.087263 7.585152 7.594596 7.532257 7.944895 24 C 8.185897 6.738271 6.562763 6.588107 6.884519 25 C 7.236563 5.551572 5.312970 5.228996 5.574964 26 C 3.240419 2.506123 1.523124 2.533793 3.003054 27 C 3.588980 3.563019 2.532740 3.624585 3.675339 28 C 4.246034 4.693996 3.802758 4.770298 4.680494 29 C 4.593789 5.048877 4.341791 5.120551 5.127343 30 C 4.320906 4.365841 3.838951 4.415237 4.667926 31 C 3.654513 3.092159 2.552577 3.115201 3.633756 32 H 3.127000 4.448769 5.181317 6.588427 7.550898 33 H 1.080608 2.864665 3.525317 4.844718 5.852381 34 H 4.228563 2.612882 1.929939 2.536986 3.130228 35 H 4.925107 2.758490 2.164598 1.092144 2.157139 36 H 8.140448 5.745093 5.875948 4.951996 5.669984 37 H 8.551800 6.507029 6.800640 6.305908 7.054900 38 H 9.971578 8.272074 8.529144 8.267984 8.875468 39 H 8.406175 7.187878 6.900395 7.063055 7.226910 40 H 6.671188 5.059671 4.591120 4.600691 4.800019 41 H 3.845606 3.805526 2.729194 3.872220 3.824293 42 H 5.420271 6.093626 5.424311 6.172692 6.096059 43 H 4.995486 5.041217 4.682365 5.083116 5.380623 44 H 2.757635 1.090409 2.183193 2.830033 4.241082 45 H 3.311294 1.089474 2.177578 2.737767 4.172816 46 H 5.963051 4.191640 2.756462 2.160428 1.090824 47 H 6.804481 4.716032 3.505992 2.174101 1.092176 48 H 5.817961 4.242226 2.819460 2.172518 1.091470 16 17 18 19 20 16 C 0.000000 17 C 2.432062 0.000000 18 C 2.227681 1.363743 0.000000 19 C 7.734149 6.611640 5.701354 0.000000 20 C 3.594671 2.534811 1.472626 4.228841 0.000000 21 C 4.717842 3.031805 2.501269 3.717824 1.398059 22 C 5.971174 4.407058 3.771529 2.452550 2.418331 23 C 6.316187 5.201795 4.266667 1.434706 2.794139 24 C 5.532175 4.934319 3.760150 2.454299 2.417463 25 C 4.150524 3.753989 2.484060 3.720367 1.397432 26 C 3.861534 6.242023 5.752567 10.273709 6.754860 27 C 4.881618 7.248122 6.571958 10.538569 7.387288 28 C 6.132609 8.535329 7.922311 11.879707 8.767605 29 C 6.571720 8.977674 8.550321 12.907464 9.545226 30 C 5.856522 8.192212 7.943526 12.700924 9.071496 31 C 4.511833 6.829999 6.585497 11.448832 7.735079 32 H 6.708929 7.883656 6.941676 8.597475 6.968663 33 H 5.715816 7.639318 7.176490 11.125513 7.994800 34 H 2.505685 4.245284 3.222571 7.079106 3.802346 35 H 2.120433 4.264690 4.329256 9.791352 5.697331 36 H 3.491108 1.079132 2.201892 6.600764 2.930559 37 H 4.823592 2.746413 2.724122 4.583336 2.156613 38 H 6.860752 5.074123 4.646182 2.668893 3.401942 39 H 6.173074 5.872002 4.629509 2.672208 3.400687 40 H 3.766206 4.018026 2.680117 4.594711 2.145606 41 H 4.912565 7.164054 6.314319 9.796547 6.944237 42 H 7.637147 10.045066 9.628301 13.928317 10.617691 43 H 6.489881 8.735758 8.628739 13.577647 9.831286 44 H 3.389065 5.145108 4.978877 9.789924 6.072965 45 H 2.551499 3.920298 3.492146 8.027607 4.407923 46 H 2.761937 4.796841 4.202221 8.596151 5.104577 47 H 2.690921 4.480885 4.406212 9.457266 5.600438 48 H 3.434345 5.704165 5.410975 10.255213 6.538552 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406326 1.397483 0.000000 24 C 2.780698 2.417882 1.396653 0.000000 25 C 2.407926 2.782534 2.407443 1.384415 0.000000 26 C 8.019472 9.055944 9.010558 7.906758 6.701363 27 C 8.710683 9.615873 9.373512 8.157658 7.076426 28 C 10.091542 10.999125 10.737290 9.503298 8.444459 29 C 10.829650 11.836258 11.702673 10.526075 9.386914 30 C 10.289429 11.394277 11.422332 10.340550 9.114477 31 C 8.930763 10.057832 10.142715 9.109458 7.852672 32 H 7.748994 8.151842 7.827433 7.044952 6.583353 33 H 9.020390 9.952780 9.971261 9.051184 8.020970 34 H 5.125713 6.001400 5.830441 4.707279 3.532752 35 H 6.794503 8.060678 8.386922 7.530300 6.158588 36 H 2.929800 4.248279 5.263243 5.269907 4.273328 37 H 1.084300 2.132836 3.384501 3.864727 3.394567 38 H 2.146708 1.083867 2.151698 3.398587 3.866359 39 H 3.864561 3.398807 2.151044 1.083879 2.146605 40 H 3.387752 3.865446 3.390616 2.142935 1.082933 41 H 8.287274 9.078011 8.702805 7.433134 6.453156 42 H 11.907944 12.903962 12.743098 11.547284 10.429519 43 H 10.999890 12.156961 12.270485 11.237367 9.979079 44 H 7.031502 8.173646 8.474112 7.697704 6.475900 45 H 5.349026 6.434914 6.719100 5.995818 4.815983 46 H 6.457684 7.444843 7.324581 6.168851 4.938835 47 H 6.796280 7.952870 8.107317 7.141791 5.829135 48 H 7.839931 8.942179 8.942961 7.832064 6.550482 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401613 1.384208 0.000000 29 C 2.819037 2.426256 1.383716 0.000000 30 C 2.439836 2.785402 2.380334 1.389170 0.000000 31 C 1.392021 2.375723 2.716024 2.388275 1.381738 32 H 5.611040 5.565170 6.393706 7.183182 7.219417 33 H 3.042831 3.466535 3.852075 3.895650 3.512650 34 H 3.200708 3.615463 4.999280 5.878901 5.635991 35 H 2.748380 4.026698 4.977700 5.028577 4.074095 36 H 7.296497 8.323308 9.605084 10.016831 9.187234 37 H 8.320052 9.150152 10.514329 11.136950 10.472971 38 H 10.033083 10.637741 12.021328 12.827398 12.339139 39 H 8.129711 8.196948 9.492812 10.610215 10.565981 40 H 5.882841 6.142788 7.491936 8.486203 8.306208 41 H 2.144381 1.081200 2.145028 3.400278 3.866459 42 H 3.901651 3.398306 2.140399 1.082983 2.165462 43 H 3.404183 3.867987 3.379518 2.166306 1.083303 44 H 2.716173 3.950586 4.873572 4.922999 3.996204 45 H 3.453904 4.477285 5.691394 6.104966 5.400480 46 H 3.319613 3.663831 4.763872 5.475724 5.252355 47 H 4.012887 4.735701 5.661617 5.993386 5.440178 48 H 2.672657 3.195687 3.950230 4.277189 3.896986 31 32 33 34 35 31 C 0.000000 32 H 6.483816 0.000000 33 H 3.057947 4.158276 0.000000 34 H 4.434151 4.814367 4.817237 0.000000 35 H 2.805557 7.113685 4.799683 3.531282 0.000000 36 H 7.828586 8.693797 8.580010 5.281720 5.211890 37 H 9.094949 8.248774 9.230121 5.663542 6.806622 38 H 10.989012 8.918682 10.804329 7.026619 8.930661 39 H 9.408812 7.055297 9.294998 4.979383 8.067582 40 H 7.100216 6.208890 7.414129 2.736090 5.613560 41 H 3.363486 5.185966 4.004937 3.177913 4.516087 42 H 3.384171 7.960814 4.658059 6.930648 6.036819 43 H 2.129964 8.021150 4.066350 6.552400 4.538941 44 H 2.769837 5.161908 2.731007 3.613354 2.597035 45 H 4.082263 4.579232 3.808962 2.518468 3.044066 46 H 4.256966 7.273285 6.134867 2.689199 3.057137 47 H 4.448016 8.510671 6.798324 3.945952 2.525960 48 H 3.098806 7.810757 5.670042 3.788898 2.475731 36 37 38 39 40 36 H 0.000000 37 H 2.316670 0.000000 38 H 4.714098 2.460135 0.000000 39 H 6.282424 4.948539 4.291515 0.000000 40 H 4.739772 4.288343 4.949279 2.474892 0.000000 41 H 8.239605 8.838657 10.122448 7.368000 5.472474 42 H 11.080157 12.219827 13.899529 11.591348 9.509718 43 H 9.680993 11.097936 13.068808 11.517264 9.215211 44 H 6.043167 7.052899 8.982934 8.205571 6.031847 45 H 4.831181 5.465738 7.258897 6.560726 4.499726 46 H 5.805974 6.889722 8.470712 6.395691 4.056871 47 H 5.370623 6.979083 8.883897 7.560729 5.167583 48 H 6.700196 8.116068 9.932183 8.098410 5.710666 41 42 43 44 45 41 H 0.000000 42 H 4.279977 0.000000 43 H 4.949126 2.532344 0.000000 44 H 4.441518 5.919483 4.469482 0.000000 45 H 4.560331 7.160325 6.041378 1.774011 0.000000 46 H 3.499821 6.437085 6.087679 4.752835 4.375473 47 H 4.900846 6.914277 6.022198 4.939749 4.826496 48 H 3.547549 5.178834 4.598664 4.434814 4.737031 46 47 48 46 H 0.000000 47 H 1.776633 0.000000 48 H 1.771027 1.771514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338069 0.0735385 0.0655818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1262507795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0851444201 Hartrees. 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-44707.chk" B after Tr= -0.000081 0.000011 -0.000002 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001664 -0.000000503 -0.000000543 2 9 -0.000000568 -0.000000373 0.000000382 3 9 0.000000505 0.000000544 0.000000142 4 8 0.000001587 0.000000232 -0.000000231 5 7 -0.000000366 0.000000957 -0.000001753 6 7 0.000000825 -0.000002489 0.000002684 7 7 -0.000000474 0.000000989 -0.000000310 8 7 -0.000004089 -0.000001561 0.000000750 9 7 -0.000001771 0.000000928 -0.000001760 10 6 -0.000000819 -0.000001686 0.000001700 11 6 -0.000002540 -0.000000078 -0.000002259 12 6 -0.000000799 -0.000000154 0.000000226 13 6 0.000002100 -0.000000857 0.000001500 14 6 0.000000477 0.000000482 -0.000002336 15 6 0.000000324 0.000000507 0.000000687 16 6 0.000002784 -0.000001899 0.000004222 17 6 0.000000880 -0.000001847 0.000000681 18 6 0.000002557 0.000001622 -0.000003576 19 6 0.000001942 -0.000000761 0.000002839 20 6 -0.000001003 0.000001197 -0.000000425 21 6 -0.000000358 0.000000049 -0.000001292 22 6 -0.000000950 0.000000433 -0.000000086 23 6 0.000001035 -0.000000943 -0.000000096 24 6 0.000000047 -0.000000197 -0.000000402 25 6 -0.000000791 0.000000210 -0.000000629 26 6 0.000001193 -0.000001053 0.000000533 27 6 0.000000040 0.000000667 -0.000000548 28 6 -0.000000431 -0.000000250 0.000000951 29 6 0.000001856 0.000000104 -0.000000288 30 6 -0.000000440 0.000000388 0.000000202 31 6 0.000000092 0.000000949 0.000000790 32 1 -0.000000376 0.000000274 0.000000567 33 1 -0.000000411 0.000000221 -0.000000511 34 1 -0.000000373 0.000001363 -0.000000490 35 1 -0.000000216 0.000000516 -0.000000727 36 1 -0.000000628 0.000000297 -0.000000266 37 1 -0.000000222 -0.000000573 0.000000055 38 1 -0.000000356 -0.000000096 0.000000191 39 1 0.000000091 0.000000179 -0.000000010 40 1 0.000000084 0.000000028 0.000000796 41 1 0.000000151 -0.000000028 0.000000446 42 1 -0.000000225 -0.000000027 -0.000000024 43 1 0.000000091 -0.000000097 -0.000000274 44 1 -0.000000313 -0.000000205 -0.000000327 45 1 0.000000049 0.000001452 -0.000000263 46 1 0.000000231 0.000000438 -0.000000386 47 1 0.000000530 0.000000479 0.000000364 48 1 0.000000711 0.000000174 -0.000000895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004222 RMS 0.000001132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005880 RMS 0.000000967 Search for a local minimum. Step number 81 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 DE= 6.87D-10 DEPred=-3.56D-11 R=-1.93D+01 Trust test=-1.93D+01 RLast= 4.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 -1 0 0 1 1 0 1 1 0 0 ITU= 0 Eigenvalues --- 0.00120 0.00188 0.00237 0.00318 0.00358 Eigenvalues --- 0.00612 0.00790 0.01044 0.01224 0.01379 Eigenvalues --- 0.01574 0.01629 0.01790 0.01931 0.01995 Eigenvalues --- 0.02074 0.02119 0.02131 0.02175 0.02200 Eigenvalues --- 0.02211 0.02236 0.02244 0.02251 0.02263 Eigenvalues --- 0.02278 0.02295 0.02347 0.02390 0.02416 Eigenvalues --- 0.02638 0.02793 0.03079 0.04329 0.04637 Eigenvalues --- 0.04668 0.05204 0.05245 0.05375 0.05549 Eigenvalues --- 0.05596 0.05722 0.06216 0.06666 0.07095 Eigenvalues --- 0.07834 0.08091 0.08247 0.09498 0.11962 Eigenvalues --- 0.13215 0.13745 0.14607 0.15129 0.15412 Eigenvalues --- 0.15514 0.15648 0.15864 0.15939 0.15975 Eigenvalues --- 0.16000 0.16037 0.16063 0.16647 0.16777 Eigenvalues --- 0.18094 0.19419 0.19636 0.20301 0.20860 Eigenvalues --- 0.21613 0.22000 0.22461 0.22616 0.23143 Eigenvalues --- 0.23405 0.23555 0.23830 0.24047 0.24453 Eigenvalues --- 0.24720 0.25033 0.25340 0.25800 0.26084 Eigenvalues --- 0.26251 0.27755 0.28969 0.29624 0.30412 Eigenvalues --- 0.31811 0.32690 0.33371 0.34176 0.34526 Eigenvalues --- 0.34676 0.34754 0.34835 0.35029 0.35450 Eigenvalues --- 0.35523 0.35603 0.35628 0.35733 0.35818 Eigenvalues --- 0.35832 0.36023 0.36146 0.37231 0.37566 Eigenvalues --- 0.38010 0.38824 0.40237 0.41143 0.42838 Eigenvalues --- 0.43338 0.44122 0.44523 0.44786 0.45760 Eigenvalues --- 0.46020 0.46443 0.47204 0.47544 0.47614 Eigenvalues --- 0.47927 0.48690 0.49396 0.51149 0.51725 Eigenvalues --- 0.52168 0.53101 0.53980 0.55685 0.56922 Eigenvalues --- 0.64166 0.65634 1.30534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-7.73718136D-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. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.05847 0.90546 0.00077 0.03531 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011604 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 3.28311 0.00000 0.00000 0.00000 0.00001 3.28311 R2 3.25236 0.00000 0.00001 0.00000 0.00001 3.25236 R3 2.56799 0.00000 0.00000 -0.00000 0.00000 2.56799 R4 2.53436 0.00000 0.00000 0.00000 0.00000 2.53436 R5 2.65095 -0.00000 -0.00000 0.00000 -0.00000 2.65095 R6 1.84004 -0.00000 -0.00000 0.00000 -0.00000 1.84004 R7 2.55414 0.00000 0.00000 0.00000 0.00001 2.55414 R8 2.54570 -0.00000 -0.00000 -0.00000 -0.00000 2.54570 R9 2.72667 -0.00000 -0.00001 -0.00000 -0.00001 2.72666 R10 2.48937 -0.00000 -0.00000 -0.00000 -0.00000 2.48936 R11 2.56826 0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 0.00000 0.00000 -0.00000 0.00000 2.48546 R13 2.45421 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-0.00000 -0.00000 3.13755 D97 -0.00038 -0.00000 -0.00000 0.00000 -0.00000 -0.00038 D98 -3.13677 -0.00000 -0.00000 -0.00000 -0.00000 -3.13678 D99 3.13962 0.00000 -0.00000 0.00000 0.00000 3.13962 D100 0.00323 0.00000 -0.00000 0.00000 -0.00000 0.00323 D101 -3.11104 0.00000 0.00000 -0.00000 0.00000 -3.11103 D102 0.01924 0.00000 0.00001 -0.00000 0.00000 0.01924 D103 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D104 3.12895 -0.00000 0.00000 -0.00000 -0.00000 3.12895 D105 -0.02423 -0.00000 -0.00002 0.00000 -0.00001 -0.02424 D106 3.10848 0.00000 -0.00000 0.00000 0.00000 3.10848 D107 -3.13341 -0.00000 -0.00001 0.00000 -0.00001 -3.13341 D108 -0.00070 0.00000 -0.00000 0.00001 0.00000 -0.00070 D109 -3.14079 -0.00000 -0.00000 0.00000 -0.00000 -3.14079 D110 0.00246 0.00000 0.00000 -0.00000 0.00000 0.00246 D111 0.01220 -0.00000 -0.00000 0.00000 -0.00000 0.01220 D112 -3.12774 -0.00000 -0.00000 -0.00000 -0.00000 -3.12774 D113 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D114 -0.00179 0.00000 0.00001 0.00000 0.00001 -0.00177 D115 -0.00148 0.00000 -0.00000 0.00000 -0.00000 -0.00148 D116 3.13815 0.00000 0.00001 0.00000 0.00001 3.13816 D117 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D118 3.14122 0.00000 0.00001 -0.00000 0.00001 3.14123 D119 -3.14015 -0.00000 -0.00001 0.00000 -0.00001 -3.14016 D120 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D121 3.13449 0.00000 0.00001 -0.00000 0.00001 3.13450 D122 0.00166 -0.00000 -0.00000 -0.00000 -0.00000 0.00165 D123 -0.00728 0.00000 0.00000 -0.00000 0.00000 -0.00727 D124 -3.14011 -0.00000 -0.00001 -0.00000 -0.00001 -3.14012 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000626 0.000006 NO RMS Displacement 0.000116 0.000004 NO Predicted change in Energy=-7.923285D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003743 7.876315 6.631008 2 9 0 -2.037048 10.798955 2.859995 3 9 0 2.342083 9.517159 -0.057492 4 8 0 1.068442 8.394044 4.422440 5 7 0 1.132488 11.116155 5.112593 6 7 0 2.111626 10.809793 5.992502 7 7 0 2.806327 12.410057 4.556772 8 7 0 -0.505566 7.375457 6.475029 9 7 0 3.789951 4.382636 12.017805 10 6 0 3.088053 11.611748 5.619973 11 6 0 1.571635 12.064907 4.263022 12 6 0 -0.112549 10.386952 5.120479 13 6 0 -0.073892 9.166382 4.164607 14 6 0 -1.363294 8.304972 4.347111 15 6 0 -1.347188 7.085091 3.417927 16 6 0 -1.492518 7.846384 5.774455 17 6 0 -2.215681 7.206270 8.006543 18 6 0 -0.890182 7.013007 7.750618 19 6 0 3.003297 4.831829 11.298680 20 6 0 0.112423 6.461165 8.677374 21 6 0 -0.129336 6.399342 10.052982 22 6 0 0.812303 5.864593 10.914021 23 6 0 2.024286 5.386484 10.408579 24 6 0 2.280233 5.453569 9.037218 25 6 0 1.330392 5.986980 8.182888 26 6 0 0.038762 9.658138 2.727460 27 6 0 1.155007 9.346415 1.957309 28 6 0 1.257130 9.832204 0.665175 29 6 0 0.283170 10.631448 0.093092 30 6 0 -0.835672 10.950799 0.852042 31 6 0 -0.934601 10.461774 2.140556 32 1 0 4.037286 11.627637 6.135858 33 1 0 0.962302 12.462260 3.463935 34 1 0 0.964569 8.014211 5.312972 35 1 0 -2.224907 8.931421 4.106351 36 1 0 -2.763561 6.975149 8.907063 37 1 0 -1.054952 6.790210 10.460614 38 1 0 0.620349 5.822032 11.979906 39 1 0 3.222378 5.085676 8.647589 40 1 0 1.524229 6.036200 7.118583 41 1 0 1.941991 8.734719 2.376210 42 1 0 0.407203 10.991403 -0.920762 43 1 0 -1.632940 11.572186 0.462442 44 1 0 -0.928068 11.056582 4.845679 45 1 0 -0.261678 10.050308 6.145848 46 1 0 -0.449565 6.493842 3.603918 47 1 0 -2.225792 6.459122 3.588412 48 1 0 -1.344541 7.399032 2.372584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867943 0.000000 3 F 8.718157 5.415858 0.000000 4 O 4.661385 4.227162 4.790965 0.000000 5 N 5.469055 3.901381 5.545240 2.808967 0.000000 6 N 5.931272 5.198482 6.190835 3.064175 1.351594 7 N 7.655990 5.378938 5.465877 4.377973 2.187431 8 N 2.552661 5.209054 7.441090 2.779953 4.304912 9 N 9.347602 12.609066 13.201229 9.010415 10.004216 10 C 7.217037 5.877480 6.097326 3.983281 2.080211 11 C 6.639710 4.073538 5.074589 3.708618 1.347127 12 C 4.116309 2.997204 5.795959 2.419437 1.442886 13 C 4.041218 2.867279 4.877099 1.402822 2.481057 14 C 2.844470 2.980841 5.882154 2.434532 3.836358 15 C 3.700554 3.818374 5.621762 2.925350 5.026943 16 C 1.737349 4.184288 7.176855 2.947268 4.245011 17 C 1.721075 6.279033 9.546837 5.004205 5.905285 18 C 2.542827 6.290222 8.813903 4.101248 5.280738 19 C 8.193936 11.498829 12.302527 7.982213 9.014452 20 C 3.987575 7.568259 9.518843 4.770163 5.951229 21 C 4.706758 8.644942 10.865099 6.092332 6.946076 22 C 6.078934 9.865803 11.664286 6.971682 7.831857 23 C 6.763903 10.137574 11.256204 6.767047 7.853146 24 C 6.291259 9.239597 9.961443 5.604552 6.984617 25 C 4.976208 7.926408 9.021616 4.472532 5.981163 26 C 5.260173 2.372344 3.616783 2.351835 3.001817 27 C 6.426497 3.621316 2.344723 2.644121 3.617776 28 C 7.587602 4.074733 1.341128 4.027524 4.630722 29 C 7.819137 3.614861 2.345941 4.936181 5.113870 30 C 6.895610 2.344832 3.602874 4.786479 4.696093 31 C 5.579437 1.358923 4.057138 3.673511 3.678869 32 H 7.993353 6.950937 6.759099 4.712320 3.121944 33 H 6.840377 3.482446 4.793523 4.180954 2.135190 34 H 4.183747 4.773007 5.744413 0.973709 3.112941 35 H 2.844948 2.253082 6.207904 3.351840 4.130096 36 H 2.459718 7.191408 10.625096 6.067071 6.835579 37 H 4.432076 8.648928 11.384492 6.598532 7.218035 38 H 6.779737 10.724006 12.708946 7.995707 8.686197 39 H 7.114693 9.685008 9.807722 5.782441 7.295924 40 H 4.911851 7.314513 8.017606 3.610589 5.475709 41 H 6.580308 4.508644 2.587507 2.250823 3.716763 42 H 8.852546 4.506165 2.581160 5.977735 6.078074 43 H 7.320503 2.551362 4.504916 5.751489 5.429499 44 H 4.196418 2.288919 6.091370 3.354741 2.078625 45 H 3.532782 3.809100 6.748722 2.735428 2.036503 46 H 4.195037 4.648389 5.508146 2.566143 5.113195 47 H 3.445437 4.404585 6.596187 3.910435 5.940465 48 H 4.595098 3.503800 4.897237 3.318802 5.240260 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344789 6.324203 0.000000 9 N 8.968244 11.003364 7.624357 0.000000 10 C 1.317314 1.359068 5.620620 9.679099 0.000000 11 C 2.204087 1.315250 5.585577 11.138890 2.084753 12 C 2.426144 3.595909 3.325412 9.942556 3.463159 13 C 3.289147 4.355557 2.954963 9.974278 4.253915 14 C 4.588737 5.855034 2.475425 10.038934 5.689414 15 C 5.697827 6.848643 3.184102 10.375517 6.709022 16 C 4.671102 6.386699 1.298710 8.881523 5.931564 17 C 5.980580 8.012546 2.301880 7.754402 7.296132 18 C 5.149506 7.279627 1.380734 6.857943 6.443168 19 C 8.042802 10.145032 6.484580 1.156607 8.844331 20 C 5.487797 7.721774 2.463365 5.385441 6.688092 21 C 6.400117 8.657664 3.727747 4.825810 7.561239 22 C 7.096802 9.339906 4.870744 3.504415 8.138536 23 C 6.994402 9.175283 5.082223 2.591311 7.925671 24 C 6.163429 8.291194 4.244896 3.508568 7.088956 25 C 5.354218 7.522169 2.866251 4.830108 6.426190 26 C 4.035290 4.310319 4.421673 11.323111 4.634802 27 C 4.397656 4.343958 5.201151 11.523698 4.720542 28 C 5.483270 4.918319 6.549588 12.845045 5.573964 29 C 6.178842 5.427173 7.207821 13.912007 6.274932 30 C 5.927122 5.396166 6.671582 13.755414 6.210124 31 C 4.923221 4.860910 5.338265 12.523473 5.441556 32 H 2.097043 2.149641 6.231660 9.335337 1.080479 33 H 3.231910 2.144165 6.090721 12.101431 3.144947 34 H 3.097222 4.825699 1.979818 8.131784 4.188759 35 H 5.088356 6.133278 3.314784 10.929825 6.140256 36 H 6.853219 8.915543 3.342691 7.703659 8.157475 37 H 6.793254 9.019285 4.065616 5.629773 7.990214 38 H 7.934147 10.162849 5.829622 3.481333 8.947576 39 H 6.406932 8.399669 4.884741 3.489234 7.195423 40 H 4.939664 6.988040 2.515520 5.645365 5.981480 41 H 4.172802 4.360050 4.963713 10.738526 4.484725 42 H 7.122588 6.145873 8.282870 14.917282 7.095985 43 H 6.721947 6.096938 7.418537 14.650044 6.992100 44 H 3.258196 3.982595 4.047711 10.873851 4.127586 45 H 2.496579 4.184045 2.706043 9.111426 3.733006 46 H 5.558099 6.819850 3.003940 9.655267 6.540044 47 H 6.597059 7.853252 3.483016 10.561989 7.675528 48 H 6.056582 6.863727 4.187420 11.335429 6.923901 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334500 1.550799 0.000000 14 C 4.770534 2.548941 1.561376 0.000000 15 C 5.833719 3.914753 2.551585 1.533541 0.000000 16 C 5.428572 2.964200 2.519227 1.504763 2.480707 17 C 7.208611 4.782182 4.815577 3.914736 4.671655 18 C 6.614043 4.348085 4.261787 3.671085 4.357322 19 C 10.191544 8.873447 8.896766 8.913706 9.279557 20 C 7.281327 5.302256 5.264787 4.932397 5.493771 21 C 8.277413 6.342783 6.506347 6.140932 6.780661 22 C 9.124488 7.407578 7.565828 7.335733 7.895850 23 C 9.087030 7.585167 7.594549 7.532242 7.944893 24 C 8.185649 6.738287 6.562714 6.588087 6.884509 25 C 7.236349 5.551593 5.312927 5.228978 5.574956 26 C 3.240399 2.506113 1.523123 2.533789 3.003027 27 C 3.588885 3.563013 2.532739 3.624582 3.675319 28 C 4.245983 4.693985 3.802757 4.770295 4.680464 29 C 4.593828 5.048860 4.341790 5.120548 5.127303 30 C 4.321012 4.365820 3.838950 4.415234 4.667881 31 C 3.654602 3.092137 2.552576 3.115198 3.633716 32 H 3.127004 4.448756 5.181254 6.588322 7.550790 33 H 1.080609 2.864673 3.525259 4.844734 5.852333 34 H 4.228364 2.612879 1.929933 2.537001 3.130284 35 H 4.925141 2.758456 2.164594 1.092145 2.157139 36 H 8.140435 5.745127 5.875944 4.952004 5.669992 37 H 8.551698 6.507052 6.800616 6.305910 7.054913 38 H 9.971396 8.272085 8.529101 8.267974 8.875472 39 H 8.405894 7.187891 6.900340 7.063028 7.226892 40 H 6.670965 5.059694 4.591078 4.600670 4.800006 41 H 3.845436 3.805525 2.729190 3.872214 3.824283 42 H 5.420326 6.093611 5.424309 6.172686 6.096014 43 H 4.995646 5.041197 4.682365 5.083114 5.380573 44 H 2.757666 1.090408 2.183193 2.830080 4.241093 45 H 3.311296 1.089473 2.177592 2.737739 4.172816 46 H 5.962921 4.191639 2.756442 2.160423 1.090824 47 H 6.804438 4.716023 3.505985 2.174095 1.092176 48 H 5.817923 4.242216 2.819472 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611646 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228846 0.000000 21 C 4.717837 3.031811 2.501270 3.717829 1.398058 22 C 5.971167 4.407064 3.771529 2.452554 2.418331 23 C 6.316180 5.201799 4.266668 1.434707 2.794143 24 C 5.532163 4.934317 3.760148 2.454301 2.417465 25 C 4.150512 3.753984 2.484056 3.720369 1.397432 26 C 3.861534 6.242026 5.752544 10.273633 6.754815 27 C 4.881606 7.248103 6.571911 10.538448 7.387213 28 C 6.132600 8.535317 7.922267 11.879574 8.767530 29 C 6.571722 8.977684 8.550296 12.907357 9.545172 30 C 5.856533 8.192241 7.943521 12.700855 9.071467 31 C 4.511847 6.830028 6.585497 11.448780 7.735058 32 H 6.708742 7.883372 6.941340 8.596911 6.968235 33 H 5.715851 7.639392 7.176469 11.125303 7.994710 34 H 2.505675 4.245243 3.222519 7.079031 3.802276 35 H 2.120441 4.264708 4.329259 9.791342 5.697326 36 H 3.491109 1.079132 2.201897 6.600781 2.930567 37 H 4.823594 2.746427 2.724127 4.583339 2.156613 38 H 6.860746 5.074130 4.646182 2.668897 3.401941 39 H 6.173059 5.871997 4.629505 2.672212 3.400688 40 H 3.766192 4.018017 2.680112 4.594711 2.145605 41 H 4.912541 7.164011 6.314250 9.796397 6.944137 42 H 7.637147 10.045075 9.628275 13.928203 10.617635 43 H 6.489899 8.735804 8.628749 13.577597 9.831273 44 H 3.389188 5.145281 4.979016 9.790015 6.073085 45 H 2.551506 3.920315 3.492206 8.027718 4.408006 46 H 2.761947 4.796856 4.202237 8.596156 5.104591 47 H 2.690905 4.480872 4.406200 9.457255 5.600427 48 H 3.434348 5.704169 5.410980 10.255214 6.538556 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019431 9.055889 9.010490 7.906683 6.701298 27 C 8.710608 9.615780 9.373403 8.157542 7.076327 28 C 10.091469 10.999030 10.737173 9.503172 8.444354 29 C 10.829602 11.836190 11.702581 10.525971 9.386829 30 C 10.289410 11.394241 11.422275 10.340478 9.114419 31 C 8.930750 10.057805 10.142672 9.109403 7.852627 32 H 7.748528 8.151322 7.826897 7.044448 6.582904 33 H 9.020321 9.952663 9.971084 9.050976 8.020802 34 H 5.125634 6.001317 5.830366 4.707214 3.532692 35 H 6.794502 8.060673 8.386913 7.530285 6.158574 36 H 2.929817 4.248296 5.263258 5.269915 4.273331 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146708 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398807 2.151046 1.083880 2.146604 40 H 3.387749 3.865442 3.390615 2.142933 1.082932 41 H 8.287171 9.077888 8.702667 7.432992 6.453033 42 H 11.907895 12.903890 12.743000 11.547173 10.429428 43 H 10.999890 12.156946 12.270446 11.237311 9.979035 44 H 7.031633 8.173764 8.474212 7.697788 6.475991 45 H 5.349090 6.434992 6.719209 5.995943 4.816103 46 H 6.457701 7.444855 7.324588 6.168850 4.938838 47 H 6.796275 7.952863 8.107305 7.141770 5.829114 48 H 7.839937 8.942183 8.942962 7.832060 6.550480 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611087 5.565230 6.393842 7.183369 7.219594 33 H 3.042765 3.466346 3.851906 3.895597 3.512721 34 H 3.200700 3.615454 4.999270 5.878892 5.635983 35 H 2.748391 4.026713 4.977719 5.028597 4.074112 36 H 7.296502 8.323290 9.605074 10.016845 9.187269 37 H 8.320029 9.150098 10.514280 11.136929 10.472977 38 H 10.033031 10.637650 12.021236 12.827335 12.339109 39 H 8.129622 8.196815 9.492664 10.610087 10.565888 40 H 5.882771 6.142686 7.491826 8.486109 8.306139 41 H 2.144379 1.081201 2.145029 3.400279 3.866459 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166306 1.083303 44 H 2.716110 3.950513 4.873480 4.922897 3.996106 45 H 3.453902 4.477312 5.691408 6.104952 5.400439 46 H 3.319550 3.663761 4.763788 5.475635 5.252272 47 H 4.012873 4.735689 5.661603 5.993368 5.440158 48 H 2.672644 3.195699 3.950223 4.277153 3.896927 31 32 33 34 35 31 C 0.000000 32 H 6.483929 0.000000 33 H 3.058025 4.158280 0.000000 34 H 4.434144 4.814103 4.817062 0.000000 35 H 2.805570 7.113617 4.799774 3.531284 0.000000 36 H 7.828619 8.693489 8.580099 5.281676 5.211908 37 H 9.094957 8.248340 9.230113 5.663468 6.806632 38 H 10.988990 8.918151 10.804228 7.026532 8.930659 39 H 9.408740 7.054795 9.294741 4.979327 8.067560 40 H 7.100162 6.208492 7.413937 2.736051 5.613543 41 H 3.363486 5.185961 4.004685 3.177901 4.516096 42 H 3.384171 7.961042 4.658018 6.930640 6.036836 43 H 2.129966 8.021358 4.066506 6.552394 4.538957 44 H 2.769753 5.161919 2.731052 3.613372 2.597058 45 H 4.082217 4.579210 3.808976 2.518542 3.043966 46 H 4.256898 7.273129 6.134736 2.689267 3.057134 47 H 4.447999 8.510533 6.798317 3.945986 2.525970 48 H 3.098755 7.810724 5.669996 3.788973 2.475724 36 37 38 39 40 36 H 0.000000 37 H 2.316693 0.000000 38 H 4.714116 2.460132 0.000000 39 H 6.282429 4.948540 4.291517 0.000000 40 H 4.739771 4.288342 4.949276 2.474888 0.000000 41 H 8.239560 8.838573 10.122325 7.367842 5.472351 42 H 11.080171 12.219806 13.899463 11.591211 9.509619 43 H 9.681047 11.097964 13.068801 11.517185 9.215153 44 H 6.043341 7.053051 8.983057 8.205635 6.031922 45 H 4.831183 5.465778 7.258962 6.560863 4.499860 46 H 5.805996 6.889746 8.470727 6.395679 4.056866 47 H 5.370617 6.979086 8.883894 7.560700 5.167554 48 H 6.700203 8.116080 9.932189 8.098399 5.710662 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532340 0.000000 44 H 4.441460 5.919379 4.469391 0.000000 45 H 4.560385 7.160311 6.041322 1.774007 0.000000 46 H 3.499762 6.436990 6.087596 4.752845 4.375519 47 H 4.900835 6.914252 6.022174 4.939782 4.826473 48 H 3.547586 5.178790 4.598590 4.434786 4.737023 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338054 0.0735403 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1357788968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0946723043 Hartrees. 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-44707.chk" B after Tr= 0.000063 -0.000006 -0.000004 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000026 -0.000000169 -0.000000208 2 9 -0.000000168 -0.000000171 -0.000000107 3 9 0.000000322 0.000000327 0.000000177 4 8 0.000000048 -0.000000019 0.000000174 5 7 0.000000299 -0.000000044 0.000000225 6 7 -0.000000418 0.000000111 0.000000271 7 7 -0.000000213 0.000000252 0.000000591 8 7 0.000000011 0.000000041 0.000000050 9 7 -0.000000192 0.000000052 0.000000107 10 6 -0.000000337 0.000000299 0.000000063 11 6 -0.000000201 0.000000295 0.000000090 12 6 -0.000000145 -0.000000054 0.000000159 13 6 0.000000130 -0.000000155 -0.000000071 14 6 0.000000153 -0.000000026 -0.000000182 15 6 0.000000347 -0.000000170 -0.000000242 16 6 -0.000000079 -0.000000572 0.000000029 17 6 -0.000000130 -0.000000291 -0.000000194 18 6 -0.000000043 -0.000000189 -0.000000294 19 6 -0.000000253 0.000000258 0.000000133 20 6 -0.000000153 -0.000000035 -0.000000050 21 6 -0.000000237 -0.000000323 -0.000000091 22 6 -0.000000123 -0.000000140 -0.000000097 23 6 -0.000000062 -0.000000090 -0.000000004 24 6 0.000000026 -0.000000011 0.000000280 25 6 0.000000080 0.000000171 -0.000000102 26 6 0.000000136 0.000000095 0.000000006 27 6 0.000000270 0.000000148 0.000000001 28 6 0.000000269 0.000000196 0.000000094 29 6 0.000000379 0.000000128 -0.000000025 30 6 0.000000106 0.000000154 -0.000000080 31 6 0.000000093 0.000000033 -0.000000102 32 1 -0.000000418 0.000000264 0.000000346 33 1 -0.000000263 0.000000199 0.000000102 34 1 0.000000117 0.000000016 0.000000020 35 1 0.000000067 -0.000000173 -0.000000189 36 1 -0.000000154 -0.000000368 -0.000000330 37 1 -0.000000186 -0.000000245 -0.000000171 38 1 -0.000000261 -0.000000113 -0.000000091 39 1 -0.000000002 0.000000143 0.000000116 40 1 0.000000057 0.000000001 0.000000042 41 1 0.000000203 0.000000225 0.000000089 42 1 0.000000300 0.000000184 0.000000073 43 1 0.000000125 -0.000000023 -0.000000062 44 1 -0.000000245 0.000000038 0.000000030 45 1 -0.000000244 -0.000000049 0.000000037 46 1 0.000000331 0.000000015 -0.000000152 47 1 0.000000351 -0.000000144 -0.000000244 48 1 0.000000332 -0.000000071 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000591 RMS 0.000000197 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 0.000000078 Search for a local minimum. Step number 82 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 DE= -7.32D-10 DEPred=-7.92D-10 R= 9.24D-01 Trust test= 9.24D-01 RLast= 4.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 1 1 0 1 1 0 ITU= 0 0 Eigenvalues --- 0.00012 0.00041 0.00149 0.00263 0.00338 Eigenvalues --- 0.00609 0.00874 0.01065 0.01506 0.01547 Eigenvalues --- 0.01713 0.01746 0.01815 0.01884 0.01965 Eigenvalues --- 0.02043 0.02097 0.02139 0.02173 0.02199 Eigenvalues --- 0.02215 0.02235 0.02244 0.02250 0.02259 Eigenvalues --- 0.02290 0.02309 0.02364 0.02375 0.02423 Eigenvalues --- 0.02603 0.02834 0.03339 0.03855 0.04088 Eigenvalues --- 0.04765 0.04990 0.05209 0.05399 0.05540 Eigenvalues --- 0.05646 0.05689 0.06354 0.06709 0.06850 Eigenvalues --- 0.08011 0.08078 0.08221 0.09700 0.12080 Eigenvalues --- 0.12845 0.13506 0.14273 0.15084 0.15154 Eigenvalues --- 0.15437 0.15760 0.15906 0.15949 0.15959 Eigenvalues --- 0.16000 0.16023 0.16044 0.16548 0.17048 Eigenvalues --- 0.17378 0.18354 0.18949 0.19996 0.20649 Eigenvalues --- 0.20975 0.21951 0.22114 0.22547 0.23084 Eigenvalues --- 0.23432 0.23524 0.24025 0.24198 0.24359 Eigenvalues --- 0.24727 0.25009 0.25119 0.26078 0.26487 Eigenvalues --- 0.26551 0.27548 0.29010 0.29719 0.30770 Eigenvalues --- 0.31703 0.32644 0.33367 0.34063 0.34255 Eigenvalues --- 0.34465 0.34753 0.34922 0.35069 0.35452 Eigenvalues --- 0.35497 0.35557 0.35610 0.35696 0.35771 Eigenvalues --- 0.35935 0.36046 0.36196 0.36698 0.37363 Eigenvalues --- 0.38009 0.38620 0.39780 0.41718 0.42842 Eigenvalues --- 0.43097 0.43829 0.44563 0.45133 0.45763 Eigenvalues --- 0.45968 0.46697 0.47070 0.47358 0.47790 Eigenvalues --- 0.48329 0.48909 0.49362 0.50698 0.52331 Eigenvalues --- 0.52687 0.53472 0.53944 0.55854 0.56853 Eigenvalues --- 0.64625 0.66734 1.30301 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-6.63627473D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16284461D-04 Quartic linear search produced a step of -0.05112. Iteration 1 RMS(Cart)= 0.00007300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 -0.00000 -0.00001 -0.00001 3.28311 R2 3.25236 -0.00000 -0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 0.00000 -0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 -0.00000 -0.00000 0.00000 0.00000 2.53436 R5 2.65095 0.00000 0.00000 -0.00000 0.00000 2.65095 R6 1.84004 -0.00000 0.00000 0.00000 0.00000 1.84005 R7 2.55414 -0.00000 -0.00000 -0.00001 -0.00001 2.55413 R8 2.54570 0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 0.00000 0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 -0.00000 0.00000 0.00000 0.00000 2.48937 R11 2.56827 -0.00000 -0.00000 -0.00001 -0.00001 2.56826 R12 2.48546 0.00000 -0.00000 0.00000 0.00000 2.48547 R13 2.45421 -0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 -0.00000 0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 -0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 0.00000 -0.00000 0.00000 0.00000 2.04206 R18 2.93058 0.00000 0.00000 0.00001 0.00001 2.93059 R19 2.06057 0.00000 0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95057 0.00000 0.00000 0.00000 0.00000 2.95057 R22 2.87829 0.00000 0.00000 0.00000 0.00000 2.87829 R23 2.89797 0.00000 0.00000 0.00000 0.00000 2.89797 R24 2.84359 0.00000 -0.00000 0.00000 0.00000 2.84359 R25 2.06386 0.00000 -0.00000 0.00000 -0.00000 2.06386 R26 2.06136 -0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 0.00000 -0.00000 0.00000 -0.00000 2.06258 R29 2.57710 0.00000 -0.00000 0.00000 0.00000 2.57710 R30 2.03926 -0.00000 -0.00000 0.00000 0.00000 2.03926 R31 2.78286 -0.00000 0.00000 0.00000 0.00000 2.78286 R32 2.71120 -0.00000 -0.00000 -0.00001 -0.00001 2.71120 R33 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R35 2.61441 -0.00000 -0.00000 -0.00000 -0.00000 2.61440 R36 2.04903 -0.00000 -0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 -0.00000 -0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 -0.00000 -0.00000 -0.00000 2.63929 R40 2.61616 0.00000 -0.00000 0.00000 0.00000 2.61616 R41 2.04824 -0.00000 -0.00000 -0.00000 -0.00000 2.04823 R42 2.04644 -0.00000 0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63054 0.00000 -0.00000 0.00000 0.00000 2.63054 R45 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R46 2.04317 -0.00000 -0.00000 0.00000 0.00000 2.04317 R47 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 0.00000 -0.00000 0.00000 0.00000 2.62515 R49 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 0.00000 -0.00000 -0.00000 -0.00000 2.61110 R51 2.04715 0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 -0.00000 0.00000 -0.00000 -0.00000 1.55983 A2 1.87129 0.00000 0.00000 0.00001 0.00001 1.87130 A3 1.91139 0.00000 -0.00000 0.00000 0.00000 1.91139 A4 2.10248 -0.00000 0.00000 -0.00000 -0.00000 2.10248 A5 2.26616 0.00000 -0.00000 -0.00000 -0.00000 2.26615 A6 1.78736 -0.00000 0.00000 -0.00000 -0.00000 1.78736 A7 1.78766 -0.00000 -0.00000 0.00000 0.00000 1.78767 A8 1.96260 -0.00000 -0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 0.00000 -0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 -0.00000 -0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 -0.00000 0.00000 0.00000 0.00000 2.14957 A12 1.92835 -0.00000 0.00000 -0.00001 -0.00001 1.92835 A13 2.14303 0.00000 -0.00000 0.00001 0.00001 2.14303 A14 2.21180 0.00000 -0.00000 0.00000 0.00000 2.21180 A15 1.95291 0.00000 0.00000 -0.00001 -0.00000 1.95291 A16 1.91093 -0.00000 -0.00000 -0.00000 -0.00000 1.91093 A17 1.85398 -0.00000 0.00000 -0.00000 0.00000 1.85398 A18 1.92479 0.00000 -0.00000 0.00000 0.00000 1.92479 A19 1.91805 -0.00000 -0.00000 0.00001 0.00001 1.91806 A20 1.90135 -0.00000 0.00000 -0.00000 -0.00000 1.90135 A21 1.91807 -0.00000 -0.00000 -0.00000 -0.00000 1.91807 A22 1.92542 -0.00000 -0.00000 -0.00000 -0.00000 1.92542 A23 1.86601 0.00000 0.00000 0.00000 0.00000 1.86602 A24 1.91940 -0.00000 0.00000 0.00000 0.00000 1.91940 A25 1.90637 0.00000 0.00000 0.00000 0.00000 1.90638 A26 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A27 1.93838 -0.00000 0.00000 0.00000 0.00000 1.93838 A28 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A29 1.88523 0.00000 0.00000 0.00000 0.00000 1.88523 A30 1.91050 0.00000 0.00000 -0.00000 -0.00000 1.91050 A31 1.90815 0.00000 -0.00000 -0.00000 -0.00000 1.90815 A32 1.89248 -0.00000 -0.00000 0.00000 0.00000 1.89248 A33 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A34 1.93145 -0.00000 0.00000 0.00000 0.00000 1.93145 A35 1.93000 0.00000 -0.00000 -0.00000 -0.00000 1.92999 A36 1.90149 0.00000 -0.00000 -0.00000 -0.00000 1.90149 A37 1.89358 -0.00000 0.00000 -0.00000 0.00000 1.89358 A38 1.89263 -0.00000 -0.00000 -0.00000 -0.00000 1.89263 A39 1.98376 0.00000 0.00000 0.00000 0.00000 1.98377 A40 2.13780 -0.00000 -0.00000 -0.00000 -0.00000 2.13780 A41 2.16148 0.00000 0.00000 -0.00000 -0.00000 2.16148 A42 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A43 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11513 A44 2.23918 0.00000 -0.00000 0.00000 0.00000 2.23918 A45 1.98987 0.00000 -0.00000 0.00000 0.00000 1.98988 A46 2.08302 -0.00000 0.00000 0.00000 0.00000 2.08302 A47 2.21023 -0.00000 -0.00000 -0.00000 -0.00000 2.21023 A48 2.11537 -0.00000 -0.00000 -0.00000 -0.00000 2.11537 A49 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A50 2.07588 -0.00000 0.00000 -0.00000 -0.00000 2.07588 A51 2.10804 0.00000 -0.00000 -0.00000 -0.00000 2.10804 A52 2.09622 -0.00000 -0.00000 0.00000 0.00000 2.09622 A53 2.07874 -0.00000 0.00000 -0.00000 -0.00000 2.07874 A54 2.09142 0.00000 -0.00000 0.00000 0.00000 2.09142 A55 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A56 2.08960 -0.00000 0.00000 0.00000 0.00000 2.08960 A57 2.09402 -0.00000 -0.00000 -0.00000 -0.00000 2.09402 A58 2.09750 0.00000 -0.00000 0.00000 0.00000 2.09751 A59 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A60 2.09290 -0.00000 -0.00000 0.00000 0.00000 2.09290 A61 2.08973 0.00000 -0.00000 0.00000 0.00000 2.08973 A62 2.10055 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A63 2.10640 -0.00000 -0.00000 -0.00000 -0.00000 2.10640 A64 2.08099 0.00000 -0.00000 0.00000 0.00000 2.08100 A65 2.09578 0.00000 0.00000 0.00000 0.00000 2.09578 A66 2.10508 0.00000 -0.00000 -0.00000 -0.00000 2.10508 A67 2.13234 0.00000 0.00000 0.00000 0.00000 2.13235 A68 2.04530 -0.00000 -0.00000 -0.00000 -0.00000 2.04530 A69 2.09118 0.00000 -0.00000 0.00000 0.00000 2.09118 A70 2.09001 -0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10194 -0.00000 -0.00000 -0.00000 -0.00000 2.10194 A72 2.07174 -0.00000 -0.00000 -0.00000 -0.00000 2.07174 A73 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A74 2.13734 0.00000 -0.00000 0.00000 0.00000 2.13734 A75 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 A76 2.09257 -0.00000 -0.00000 0.00000 0.00000 2.09257 A77 2.12621 0.00000 0.00000 -0.00000 -0.00000 2.12621 A78 2.07805 0.00000 0.00000 -0.00000 -0.00000 2.07805 A79 2.12719 0.00000 0.00000 0.00000 0.00000 2.12719 A80 2.07795 -0.00000 -0.00000 -0.00000 -0.00000 2.07795 A81 2.07980 0.00000 -0.00000 0.00000 0.00000 2.07980 A82 2.05327 -0.00000 -0.00000 -0.00000 -0.00000 2.05326 A83 2.15009 -0.00000 0.00000 0.00000 0.00000 2.15009 A84 3.13950 0.00000 -0.00000 0.00001 0.00001 3.13951 A85 3.14453 0.00000 -0.00000 -0.00001 -0.00001 3.14452 D1 -0.00088 -0.00000 -0.00000 -0.00001 -0.00001 -0.00089 D2 3.12333 0.00000 -0.00000 0.00002 0.00002 3.12334 D3 0.00786 0.00000 0.00000 0.00001 0.00001 0.00787 D4 -3.11158 0.00000 0.00000 0.00000 0.00000 -3.11157 D5 1.15827 -0.00000 0.00000 0.00001 0.00001 1.15828 D6 -0.96101 0.00000 0.00000 0.00001 0.00001 -0.96100 D7 -3.05787 0.00000 0.00000 0.00001 0.00001 -3.05786 D8 0.00897 -0.00000 -0.00000 -0.00001 -0.00001 0.00896 D9 3.07335 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000343 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-1.688121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003732 7.876309 6.630978 2 9 0 -2.037072 10.798964 2.860012 3 9 0 2.342026 9.517221 -0.057545 4 8 0 1.068442 8.394028 4.422390 5 7 0 1.132497 11.116090 5.112642 6 7 0 2.111583 10.809719 5.992599 7 7 0 2.806389 12.409947 4.556882 8 7 0 -0.505560 7.375428 6.474995 9 7 0 3.789963 4.382745 12.017837 10 6 0 3.088047 11.611645 5.620103 11 6 0 1.571697 12.064829 4.263082 12 6 0 -0.112557 10.386915 5.120481 13 6 0 -0.073897 9.166364 4.164579 14 6 0 -1.363290 8.304936 4.347075 15 6 0 -1.347163 7.085054 3.417892 16 6 0 -1.492514 7.846346 5.774419 17 6 0 -2.215672 7.206269 8.006515 18 6 0 -0.890173 7.013002 7.750591 19 6 0 3.003301 4.831914 11.298706 20 6 0 0.112434 6.461182 8.677359 21 6 0 -0.129308 6.399429 10.052972 22 6 0 0.812334 5.864710 10.914025 23 6 0 2.024296 5.386546 10.408591 24 6 0 2.280224 5.453554 9.037224 25 6 0 1.330388 5.986951 8.182880 26 6 0 0.038741 9.658153 2.727440 27 6 0 1.154974 9.346441 1.957267 28 6 0 1.257084 9.832258 0.665143 29 6 0 0.283120 10.631516 0.093087 30 6 0 -0.835712 10.950855 0.852056 31 6 0 -0.934627 10.461806 2.140561 32 1 0 4.037257 11.627516 6.136031 33 1 0 0.962409 12.462194 3.463967 34 1 0 0.964580 8.014163 5.312910 35 1 0 -2.224911 8.931373 4.106310 36 1 0 -2.763554 6.975166 8.907039 37 1 0 -1.054906 6.790345 10.460600 38 1 0 0.620396 5.822213 11.979915 39 1 0 3.222354 5.085615 8.647600 40 1 0 1.524212 6.036111 7.118570 41 1 0 1.941961 8.734732 2.376144 42 1 0 0.407143 10.991491 -0.920762 43 1 0 -1.632983 11.572251 0.462478 44 1 0 -0.928050 11.056571 4.845672 45 1 0 -0.261724 10.050259 6.145842 46 1 0 -0.449561 6.493785 3.603925 47 1 0 -2.225787 6.459102 3.588333 48 1 0 -1.344460 7.398995 2.372549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867908 0.000000 3 F 8.718146 5.415857 0.000000 4 O 4.661384 4.227169 4.790970 0.000000 5 N 5.468996 3.901420 5.545284 2.808945 0.000000 6 N 5.931178 5.198514 6.190952 3.064190 1.351590 7 N 7.655929 5.379010 5.465933 4.377916 2.187430 8 N 2.552660 5.209052 7.441109 2.779967 4.304856 9 N 9.347595 12.609042 13.201296 9.010431 10.004088 10 C 7.216951 5.877534 6.097446 3.983262 2.080209 11 C 6.639668 4.073603 5.074596 3.708561 1.347129 12 C 4.116265 2.997209 5.795972 2.419440 1.442885 13 C 4.041201 2.867287 4.877101 1.402822 2.481056 14 C 2.844466 2.980857 5.882149 2.434529 3.836356 15 C 3.700571 3.818420 5.621763 2.925334 5.026941 16 C 1.737346 4.184287 7.176861 2.947276 4.244980 17 C 1.721073 6.279000 9.546842 5.004212 5.905204 18 C 2.542826 6.290202 8.813921 4.101259 5.280653 19 C 8.193929 11.498808 12.302594 7.982234 9.014331 20 C 3.987574 7.568239 9.518876 4.770178 5.951126 21 C 4.706754 8.644891 10.865113 6.092330 6.945926 22 C 6.078929 9.865753 11.664311 6.971683 7.831700 23 C 6.763900 10.137554 11.256261 6.767067 7.853028 24 C 6.291260 9.239610 9.961528 5.604596 6.984550 25 C 4.976210 7.926423 9.021687 4.472575 5.981103 26 C 5.260154 2.372346 3.616784 2.351840 3.001845 27 C 6.426484 3.621316 2.344723 2.644127 3.617811 28 C 7.587588 4.074732 1.341128 4.027530 4.630767 29 C 7.819117 3.614859 2.345941 4.936188 5.113921 30 C 6.895585 2.344830 3.602874 4.786486 4.696141 31 C 5.579412 1.358923 4.057138 3.673518 3.678907 32 H 7.993251 6.950991 6.759256 4.712311 3.121941 33 H 6.840364 3.482525 4.793460 4.180884 2.135195 34 H 4.183755 4.773022 5.744417 0.973710 3.112917 35 H 2.844939 2.253094 6.207883 3.351838 4.130118 36 H 2.459715 7.191366 10.625101 6.067079 6.835489 37 H 4.432069 8.648849 11.384479 6.598513 7.217856 38 H 6.779730 10.723936 12.708955 7.995696 8.686012 39 H 7.114694 9.685044 9.807836 5.782502 7.295893 40 H 4.911857 7.314562 8.017703 3.610662 5.475707 41 H 6.580303 4.508646 2.587505 2.250830 3.716789 42 H 8.852526 4.506164 2.581160 5.977743 6.078127 43 H 7.320474 2.551359 4.504916 5.751496 5.429548 44 H 4.196408 2.288916 6.091349 3.354741 2.078622 45 H 3.532708 3.809080 6.748752 2.735458 2.036504 46 H 4.195022 4.648458 5.508220 2.566154 5.113202 47 H 3.445484 4.404596 6.596169 3.910440 5.940465 48 H 4.595131 3.503872 4.897185 3.318740 5.240250 6 7 8 9 10 6 N 0.000000 7 N 2.259373 0.000000 8 N 4.344709 6.324124 0.000000 9 N 8.968080 11.003146 7.624354 0.000000 10 C 1.317316 1.359065 5.620533 9.678878 0.000000 11 C 2.204088 1.315252 5.585520 11.138731 2.084754 12 C 2.426139 3.595907 3.325389 9.942497 3.463157 13 C 3.289163 4.355545 2.954963 9.974271 4.253921 14 C 4.588728 5.855028 2.475425 10.038934 5.689405 15 C 5.697821 6.848633 3.184099 10.375528 6.709012 16 C 4.671049 6.386659 1.298710 8.881518 5.931512 17 C 5.980456 8.012448 2.301881 7.754395 7.296008 18 C 5.149382 7.279516 1.380733 6.857938 6.443037 19 C 8.042642 10.144828 6.484579 1.156607 8.844120 20 C 5.487650 7.721627 2.463366 5.385435 6.687926 21 C 6.399912 8.657461 3.727742 4.825805 7.561011 22 C 7.096590 9.339681 4.870739 3.504411 8.138288 23 C 6.994241 9.175092 5.082224 2.591307 7.925467 24 C 6.163334 8.291062 4.244905 3.508560 7.088821 25 C 5.354129 7.522056 2.866261 4.830101 6.426070 26 C 4.035349 4.310348 4.421681 11.323121 4.634857 27 C 4.397748 4.343989 5.201166 11.523737 4.720624 28 C 5.483374 4.918380 6.549604 12.845090 5.574072 29 C 6.178938 5.427261 7.207834 13.912036 6.275044 30 C 5.927195 5.396256 6.671590 13.755420 6.210217 31 C 4.923274 4.860973 5.338272 12.523470 5.441622 32 H 2.097043 2.149639 6.231560 9.335068 1.080478 33 H 3.231911 2.144168 6.090682 12.101291 3.144948 34 H 3.097213 4.825635 1.979832 8.131791 4.188718 35 H 5.088364 6.133308 3.314785 10.929821 6.140273 36 H 6.853081 8.915434 3.342691 7.703654 8.157335 37 H 6.793015 9.019057 4.065606 5.629767 7.989956 38 H 7.933902 10.162589 5.829614 3.481330 8.947291 39 H 6.406888 8.399573 4.884751 3.489227 7.195334 40 H 4.939650 6.987990 2.515538 5.645358 5.981434 41 H 4.172900 4.360053 4.963733 10.738582 4.484798 42 H 7.122690 6.145973 8.282883 14.917317 7.096109 43 H 6.722013 6.097040 7.418542 14.650040 6.992194 44 H 3.258181 3.982595 4.047716 10.873801 4.127577 45 H 2.496567 4.184045 2.706016 9.111378 3.733001 46 H 5.558103 6.819847 3.003909 9.655256 6.540041 47 H 6.597055 7.853244 3.483052 10.562057 7.675521 48 H 6.056569 6.863708 4.187406 11.335416 6.923882 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334484 1.550802 0.000000 14 C 4.770534 2.548945 1.561377 0.000000 15 C 5.833717 3.914759 2.551588 1.533542 0.000000 16 C 5.428548 2.964187 2.519228 1.504764 2.480707 17 C 7.208541 4.782133 4.815563 3.914733 4.671666 18 C 6.613961 4.348040 4.261778 3.671084 4.357328 19 C 10.191396 8.873391 8.896762 8.913707 9.279569 20 C 7.281219 5.302205 5.264780 4.932398 5.493781 21 C 8.277258 6.342696 6.506318 6.140923 6.780674 22 C 9.124316 7.407490 7.565801 7.335726 7.895864 23 C 9.086891 7.585113 7.594545 7.532245 7.944906 24 C 8.185560 6.738274 6.562737 6.588101 6.884521 25 C 7.236274 5.551582 5.312950 5.228993 5.574964 26 C 3.240408 2.506118 1.523125 2.533792 3.003047 27 C 3.588882 3.563024 2.532741 3.624578 3.675321 28 C 4.246001 4.693996 3.802760 4.770293 4.680477 29 C 4.593874 5.048869 4.341794 5.120552 5.127333 30 C 4.321071 4.365825 3.838955 4.415244 4.667924 31 C 3.654646 3.092140 2.552582 3.115211 3.633761 32 H 3.127006 4.448752 5.181263 6.588309 7.550776 33 H 1.080609 2.864677 3.525235 4.844744 5.852339 34 H 4.228312 2.612892 1.929940 2.536999 3.130254 35 H 4.925176 2.758474 2.164596 1.092145 2.157140 36 H 8.140357 5.745071 5.875928 4.952000 5.670007 37 H 8.551517 6.506935 6.800568 6.305892 7.054927 38 H 9.971195 8.271974 8.529060 8.267961 8.875488 39 H 8.405836 7.187905 6.900381 7.063050 7.226900 40 H 6.670944 5.059729 4.591132 4.600697 4.800009 41 H 3.845410 3.805541 2.729192 3.872205 3.824266 42 H 5.420377 6.093621 5.424314 6.172691 6.096045 43 H 4.995718 5.041201 4.682370 5.083126 5.380623 44 H 2.757668 1.090407 2.183197 2.830111 4.241127 45 H 3.311300 1.089474 2.177602 2.737730 4.172808 46 H 5.962928 4.191655 2.756472 2.160426 1.090824 47 H 6.804436 4.716029 3.505989 2.174096 1.092175 48 H 5.817912 4.242213 2.819449 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432059 0.000000 18 C 2.227674 1.363744 0.000000 19 C 7.734139 6.611639 5.701351 0.000000 20 C 3.594663 2.534811 1.472625 4.228840 0.000000 21 C 4.717830 3.031814 2.501269 3.717821 1.398058 22 C 5.971160 4.407064 3.771527 2.452547 2.418329 23 C 6.316179 5.201797 4.266667 1.434703 2.794141 24 C 5.532171 4.934315 3.760149 2.454298 2.417464 25 C 4.150520 3.753983 2.484058 3.720365 1.397432 26 C 3.861537 6.242015 5.752543 10.273646 6.754819 27 C 4.881611 7.248103 6.571922 10.538489 7.387235 28 C 6.132605 8.535316 7.922278 11.879621 8.767553 29 C 6.571726 8.977674 8.550300 12.907388 9.545184 30 C 5.856536 8.192222 7.943515 12.700864 9.071466 31 C 4.511850 6.830009 6.585489 11.448781 7.735054 32 H 6.708680 7.883227 6.941189 8.596655 6.968040 33 H 5.715845 7.639351 7.176412 11.125176 7.994626 34 H 2.505687 4.245257 3.222533 7.079043 3.802291 35 H 2.120442 4.264701 4.329256 9.791340 5.697325 36 H 3.491104 1.079132 2.201899 6.600774 2.930570 37 H 4.823581 2.746434 2.724126 4.583330 2.156613 38 H 6.860735 5.074131 4.646179 2.668890 3.401938 39 H 6.173069 5.871992 4.629505 2.672211 3.400686 40 H 3.766208 4.018016 2.680115 4.594708 2.145605 41 H 4.912547 7.164021 6.314271 9.796456 6.944170 42 H 7.637151 10.045066 9.628279 13.928238 10.617649 43 H 6.489901 8.735778 8.628737 13.577596 9.831265 44 H 3.389208 5.145262 4.978999 9.789970 6.073057 45 H 2.551477 3.920242 3.492148 8.027673 4.407953 46 H 2.761923 4.796831 4.202209 8.596146 5.104570 47 H 2.690930 4.480926 4.406252 9.457323 5.600488 48 H 3.434350 5.704186 5.410980 10.255204 6.538552 21 22 23 24 25 21 C 0.000000 22 C 1.383483 0.000000 23 C 2.406326 1.397482 0.000000 24 C 2.780696 2.417878 1.396651 0.000000 25 C 2.407923 2.782530 2.407442 1.384415 0.000000 26 C 8.019410 9.055872 9.010501 7.906723 6.701336 27 C 8.710608 9.615787 9.373439 8.157607 7.076384 28 C 10.091469 10.999037 10.737213 9.503242 8.444415 29 C 10.829587 11.836182 11.702607 10.526030 9.386880 30 C 10.289380 11.394215 11.422282 10.340520 9.114457 31 C 8.930716 10.057775 10.142672 9.109436 7.852659 32 H 7.748263 8.151029 7.826652 7.044281 6.582759 33 H 9.020197 9.952521 9.970967 9.050904 8.020744 34 H 5.125636 6.001317 5.830379 4.707245 3.532723 35 H 6.794489 8.060661 8.386912 7.530298 6.158588 36 H 2.929827 4.248303 5.263257 5.269910 4.273328 37 H 1.084300 2.132834 3.384500 3.864725 3.394565 38 H 2.146705 1.083867 2.151697 3.398583 3.866354 39 H 3.864559 3.398804 2.151044 1.083879 2.146603 40 H 3.387749 3.865440 3.390613 2.142933 1.082932 41 H 8.287188 9.077912 8.702719 7.433071 6.453101 42 H 11.907882 12.903885 12.743030 11.547236 10.429483 43 H 10.999850 12.156909 12.270444 11.237345 9.979066 44 H 7.031566 8.173693 8.474172 7.697787 6.475998 45 H 5.348996 6.434904 6.719162 5.995940 4.816101 46 H 6.457683 7.444842 7.324577 6.168837 4.938819 47 H 6.796348 7.952939 8.107373 7.141826 5.829166 48 H 7.839938 8.942181 8.942954 7.832048 6.550468 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401613 1.384208 0.000000 29 C 2.819038 2.426255 1.383715 0.000000 30 C 2.439838 2.785402 2.380334 1.389171 0.000000 31 C 1.392024 2.375725 2.716024 2.388275 1.381737 32 H 5.611151 5.565333 6.393977 7.183505 7.219701 33 H 3.042742 3.466287 3.851859 3.895594 3.512757 34 H 3.200709 3.615461 4.999277 5.878901 5.635994 35 H 2.748383 4.026696 4.977702 5.028584 4.074107 36 H 7.296487 8.323289 9.605070 10.016829 9.187243 37 H 8.319984 9.150074 10.514253 11.136886 10.472917 38 H 10.032998 10.637642 12.021227 12.827308 12.339062 39 H 8.129685 8.196905 9.492762 10.610174 10.565956 40 H 5.882842 6.142773 7.491916 8.486192 8.306210 41 H 2.144380 1.081201 2.145028 3.400278 3.866460 42 H 3.901652 3.398307 2.140401 1.082984 2.165461 43 H 3.404187 3.867988 3.379518 2.166307 1.083303 44 H 2.716094 3.950496 4.873457 4.922872 3.996082 45 H 3.453910 4.477338 5.691429 6.104961 5.400435 46 H 3.319622 3.663831 4.763873 5.475730 5.252368 47 H 4.012873 4.735678 5.661592 5.993363 5.440163 48 H 2.672636 3.195649 3.950194 4.277166 3.896977 31 32 33 34 35 31 C 0.000000 32 H 6.484003 0.000000 33 H 3.058055 4.158282 0.000000 34 H 4.434157 4.814062 4.817009 0.000000 35 H 2.805570 7.113628 4.799823 3.531290 0.000000 36 H 7.828593 8.693324 8.580053 5.281691 5.211899 37 H 9.094896 8.248044 9.229967 5.663458 6.806608 38 H 10.988940 8.917817 10.804059 7.026525 8.930639 39 H 9.408797 7.054680 9.294693 4.979366 8.067581 40 H 7.100227 6.208429 7.413925 2.736107 5.613570 41 H 3.363487 5.186060 4.004605 3.177906 4.516078 42 H 3.384171 7.961193 4.658019 6.930649 6.036824 43 H 2.129965 8.021464 4.066570 6.552406 4.538956 44 H 2.769732 5.161907 2.731066 3.613393 2.597108 45 H 4.082210 4.579200 3.808987 2.518588 3.043961 46 H 4.256984 7.273122 6.134750 2.689233 3.057138 47 H 4.448009 8.510523 6.798321 3.945989 2.525950 48 H 3.098805 7.810702 5.669993 3.788908 2.475742 36 37 38 39 40 36 H 0.000000 37 H 2.316719 0.000000 38 H 4.714126 2.460129 0.000000 39 H 6.282420 4.948537 4.291513 0.000000 40 H 4.739766 4.288342 4.949274 2.474886 0.000000 41 H 8.239571 8.838567 10.122337 7.367945 5.472446 42 H 11.080156 12.219763 13.899438 11.591304 9.509705 43 H 9.681012 11.097893 13.068742 11.517246 9.215220 44 H 6.043314 7.052956 8.982962 8.205658 6.031970 45 H 4.831104 5.465648 7.258851 6.560890 4.499906 46 H 5.805972 6.889730 8.470716 6.395667 4.056843 47 H 5.370675 6.979164 8.883976 7.560746 5.167590 48 H 6.700226 8.116086 9.932189 8.098381 5.710643 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441449 5.919353 4.469368 0.000000 45 H 4.560424 7.160320 6.041310 1.774005 0.000000 46 H 3.499810 6.437087 6.087692 4.752884 4.375515 47 H 4.900818 6.914247 6.022183 4.939812 4.826469 48 H 3.547502 5.178806 4.598661 4.434816 4.737009 46 47 48 46 H 0.000000 47 H 1.776633 0.000000 48 H 1.771027 1.771516 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338070 0.0735406 0.0655829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1374862619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0963797190 Hartrees. 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-44707.chk" B after Tr= 0.000035 0.000008 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001238 -0.000001210 -0.000000826 2 9 0.000000285 0.000000071 0.000000480 3 9 0.000000224 0.000000418 0.000000337 4 8 0.000000909 -0.000000309 -0.000000059 5 7 -0.000002607 0.000002527 -0.000001439 6 7 0.000002392 -0.000000655 0.000000466 7 7 -0.000002221 0.000002009 -0.000000735 8 7 -0.000000221 -0.000000600 -0.000000466 9 7 0.000000197 -0.000000659 0.000001043 10 6 -0.000000340 -0.000001134 0.000001613 11 6 0.000002143 -0.000001624 0.000001144 12 6 -0.000000318 0.000000157 -0.000000663 13 6 -0.000000880 -0.000000530 0.000001474 14 6 0.000000124 -0.000000984 -0.000000317 15 6 0.000000532 0.000000471 -0.000000291 16 6 0.000000899 0.000001929 -0.000001479 17 6 0.000000622 0.000000437 0.000001231 18 6 -0.000000008 -0.000001111 0.000000665 19 6 0.000001922 0.000000084 0.000000431 20 6 -0.000000624 0.000000002 -0.000000927 21 6 -0.000000742 0.000001375 -0.000000251 22 6 -0.000001700 -0.000000143 0.000000897 23 6 -0.000000679 -0.000000370 0.000000278 24 6 0.000000449 0.000000711 -0.000001899 25 6 -0.000000837 -0.000000836 -0.000000142 26 6 0.000000011 0.000000474 0.000000242 27 6 0.000000524 0.000000284 0.000000255 28 6 0.000000333 -0.000000241 -0.000000175 29 6 0.000000447 0.000000667 -0.000000122 30 6 0.000000577 0.000000234 -0.000000278 31 6 -0.000000132 -0.000001829 0.000000838 32 1 -0.000000187 0.000000396 0.000000306 33 1 -0.000000110 -0.000000329 0.000000359 34 1 -0.000000781 0.000001497 -0.000000494 35 1 0.000000110 0.000000072 -0.000000207 36 1 0.000000302 -0.000000541 -0.000000152 37 1 -0.000000483 -0.000000527 -0.000000408 38 1 -0.000000354 -0.000000309 0.000000384 39 1 0.000000539 0.000000072 0.000000107 40 1 0.000000155 0.000000303 -0.000000016 41 1 0.000000203 0.000000260 0.000000266 42 1 0.000000260 0.000000035 0.000000233 43 1 0.000000088 -0.000000120 -0.000000073 44 1 -0.000001149 -0.000000192 -0.000000212 45 1 0.000000401 -0.000000345 -0.000000791 46 1 0.000000343 0.000000325 -0.000000394 47 1 0.000000252 -0.000000086 0.000000122 48 1 0.000000366 -0.000000127 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002607 RMS 0.000000833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002698 RMS 0.000000555 Search for a local minimum. Step number 83 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 DE= 2.74D-10 DEPred=-1.69D-11 R=-1.62D+01 Trust test=-1.62D+01 RLast= 2.78D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 1 1 0 1 1 ITU= 0 0 0 Eigenvalues --- 0.00087 0.00188 0.00305 0.00348 0.00368 Eigenvalues --- 0.00470 0.00855 0.00992 0.01196 0.01559 Eigenvalues --- 0.01590 0.01662 0.01832 0.01939 0.01966 Eigenvalues --- 0.01994 0.02064 0.02134 0.02171 0.02203 Eigenvalues --- 0.02214 0.02225 0.02235 0.02242 0.02256 Eigenvalues --- 0.02280 0.02282 0.02338 0.02369 0.02434 Eigenvalues --- 0.02638 0.03006 0.03444 0.04080 0.04267 Eigenvalues --- 0.04837 0.05150 0.05228 0.05264 0.05498 Eigenvalues --- 0.05567 0.05767 0.06281 0.06606 0.07040 Eigenvalues --- 0.07457 0.07774 0.08146 0.09591 0.11765 Eigenvalues --- 0.13029 0.13449 0.14163 0.14566 0.15245 Eigenvalues --- 0.15544 0.15684 0.15847 0.15943 0.15952 Eigenvalues --- 0.15992 0.16038 0.16043 0.16135 0.16760 Eigenvalues --- 0.17315 0.18769 0.19006 0.19817 0.20911 Eigenvalues --- 0.21756 0.21853 0.22495 0.22851 0.23160 Eigenvalues --- 0.23379 0.23546 0.23898 0.24211 0.24331 Eigenvalues --- 0.24521 0.25014 0.25101 0.25537 0.25859 Eigenvalues --- 0.26518 0.27640 0.28910 0.29916 0.30652 Eigenvalues --- 0.31766 0.32405 0.33619 0.34136 0.34514 Eigenvalues --- 0.34591 0.34615 0.34771 0.35100 0.35303 Eigenvalues --- 0.35497 0.35568 0.35601 0.35635 0.35702 Eigenvalues --- 0.35861 0.36017 0.36097 0.36338 0.37073 Eigenvalues --- 0.37831 0.38603 0.39320 0.41007 0.42241 Eigenvalues --- 0.43318 0.43965 0.44132 0.45140 0.45415 Eigenvalues --- 0.45688 0.46073 0.46935 0.47273 0.47593 Eigenvalues --- 0.47645 0.48268 0.49275 0.50161 0.51499 Eigenvalues --- 0.51870 0.52438 0.53856 0.55566 0.56788 Eigenvalues --- 0.63070 0.65563 1.30310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-3.01511092D-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= 8.65031062D-04 Quartic linear search produced a step of -0.92538. Iteration 1 RMS(Cart)= 0.00007380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00001 -0.00000 0.00000 3.28311 R2 3.25236 0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R4 2.53436 -0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 -0.00000 -0.00000 -0.00000 -0.00000 2.65095 R6 1.84005 -0.00000 -0.00000 -0.00000 -0.00000 1.84004 R7 2.55413 0.00000 0.00001 -0.00000 0.00001 2.55414 R8 2.54570 -0.00000 -0.00000 0.00000 -0.00000 2.54570 R9 2.72666 0.00000 0.00000 0.00000 0.00000 2.72666 R10 2.48937 -0.00000 -0.00000 0.00000 -0.00000 2.48936 R11 2.56826 0.00000 0.00001 -0.00000 0.00000 2.56827 R12 2.48547 -0.00000 -0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 0.00000 -0.00000 0.00000 0.00000 2.45421 R14 2.60921 0.00000 0.00000 -0.00000 0.00000 2.60921 R15 2.18567 0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 0.00000 0.00000 2.04206 R18 2.93059 -0.00000 -0.00001 -0.00000 -0.00001 2.93058 R19 2.06057 0.00000 0.00000 0.00000 0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 0.00000 -0.00000 2.05881 R21 2.95057 -0.00000 -0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 -0.00000 -0.00000 0.00000 -0.00000 2.87829 R23 2.89797 -0.00000 -0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 -0.00000 -0.00000 0.00000 -0.00000 2.84359 R25 2.06386 0.00000 0.00000 -0.00000 0.00000 2.06386 R26 2.06136 -0.00000 -0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 -0.00000 -0.00000 0.00000 -0.00000 2.57710 R30 2.03926 -0.00000 -0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 -0.00000 -0.00000 -0.00000 -0.00000 2.78286 R32 2.71120 0.00000 0.00001 -0.00000 0.00001 2.71120 R33 2.64195 0.00000 0.00000 -0.00000 0.00000 2.64195 R34 2.64076 0.00000 -0.00000 0.00000 0.00000 2.64076 R35 2.61440 0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 0.00000 0.00000 -0.00000 0.00000 2.64086 R38 2.04821 0.00000 0.00000 -0.00000 0.00000 2.04821 R39 2.63929 0.00000 0.00000 0.00000 0.00000 2.63929 R40 2.61616 0.00000 -0.00000 0.00000 0.00000 2.61617 R41 2.04823 0.00000 0.00000 -0.00000 0.00000 2.04824 R42 2.04644 0.00000 0.00000 0.00000 0.00000 2.04644 R43 2.62958 -0.00000 -0.00000 0.00000 0.00000 2.62958 R44 2.63054 -0.00000 -0.00000 0.00000 -0.00000 2.63054 R45 2.61577 -0.00000 -0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 0.00000 -0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 -0.00000 0.00000 0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61110 0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.87130 -0.00000 -0.00001 0.00000 -0.00001 1.87129 A3 1.91139 -0.00000 -0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 0.00000 0.00000 0.00000 0.00000 2.10248 A5 2.26615 0.00000 0.00000 -0.00000 0.00000 2.26616 A6 1.78736 -0.00000 0.00000 0.00000 0.00000 1.78736 A7 1.78767 -0.00000 -0.00000 0.00000 -0.00000 1.78767 A8 1.96260 0.00000 0.00000 -0.00000 0.00000 1.96260 A9 2.00995 -0.00000 0.00000 0.00000 0.00000 2.00995 A10 2.12365 0.00000 0.00000 -0.00000 0.00000 2.12365 A11 2.14957 -0.00000 -0.00000 0.00000 -0.00000 2.14956 A12 1.92835 0.00000 0.00001 -0.00000 0.00000 1.92835 A13 2.14303 -0.00000 -0.00000 -0.00000 -0.00001 2.14303 A14 2.21180 -0.00000 -0.00000 0.00000 0.00000 2.21180 A15 1.95291 -0.00000 0.00000 0.00000 0.00001 1.95291 A16 1.91093 0.00000 0.00000 -0.00000 0.00000 1.91093 A17 1.85398 0.00000 -0.00000 0.00000 0.00000 1.85398 A18 1.92479 -0.00000 -0.00000 0.00000 -0.00000 1.92479 A19 1.91806 -0.00000 -0.00001 -0.00000 -0.00001 1.91805 A20 1.90135 0.00000 0.00000 -0.00000 0.00000 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000352 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-3.393566D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003736 7.876338 6.631013 2 9 0 -2.037046 10.798951 2.859998 3 9 0 2.342081 9.517155 -0.057496 4 8 0 1.068447 8.394042 4.422440 5 7 0 1.132484 11.116158 5.112593 6 7 0 2.111630 10.809797 5.992491 7 7 0 2.806303 12.410087 4.556778 8 7 0 -0.505566 7.375447 6.475026 9 7 0 3.789944 4.382621 12.017801 10 6 0 3.088045 11.611767 5.619967 11 6 0 1.571614 12.064927 4.263031 12 6 0 -0.112549 10.386946 5.120481 13 6 0 -0.073887 9.166378 4.164607 14 6 0 -1.363288 8.304964 4.347107 15 6 0 -1.347172 7.085082 3.417927 16 6 0 -1.492515 7.846381 5.774453 17 6 0 -2.215677 7.206291 8.006549 18 6 0 -0.890181 7.013010 7.750618 19 6 0 3.003290 4.831818 11.298678 20 6 0 0.112421 6.461162 8.677373 21 6 0 -0.129330 6.399357 10.052983 22 6 0 0.812308 5.864606 10.914022 23 6 0 2.024281 5.386474 10.408578 24 6 0 2.280219 5.453540 9.037214 25 6 0 1.330380 5.986955 8.182884 26 6 0 0.038766 9.658137 2.727461 27 6 0 1.155009 9.346413 1.957307 28 6 0 1.257131 9.832203 0.665174 29 6 0 0.283172 10.631450 0.093094 30 6 0 -0.835669 10.950801 0.852045 31 6 0 -0.934598 10.461774 2.140558 32 1 0 4.037282 11.627661 6.135845 33 1 0 0.962270 12.462284 3.463953 34 1 0 0.964572 8.014202 5.312968 35 1 0 -2.224903 8.931409 4.106342 36 1 0 -2.763556 6.975182 8.907073 37 1 0 -1.054937 6.790244 10.460617 38 1 0 0.620362 5.822062 11.979909 39 1 0 3.222357 5.085628 8.647582 40 1 0 1.524210 6.036160 7.118577 41 1 0 1.941992 8.734714 2.376206 42 1 0 0.407204 10.991405 -0.920761 43 1 0 -1.632937 11.572188 0.462447 44 1 0 -0.928073 11.056572 4.845686 45 1 0 -0.261672 10.050299 6.145851 46 1 0 -0.449546 6.493838 3.603921 47 1 0 -2.225773 6.459109 3.588410 48 1 0 -1.344523 7.399020 2.372582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867927 0.000000 3 F 8.718153 5.415858 0.000000 4 O 4.661382 4.227162 4.790966 0.000000 5 N 5.469035 3.901375 5.545247 2.808973 0.000000 6 N 5.931261 5.198475 6.190831 3.064175 1.351594 7 N 7.655971 5.378927 5.465902 4.377992 2.187431 8 N 2.552660 5.209053 7.441092 2.779957 4.304922 9 N 9.347601 12.609063 13.201233 9.010413 10.004225 10 C 7.217025 5.877470 6.097332 3.983291 2.080211 11 C 6.639687 4.073527 5.074615 3.708637 1.347128 12 C 4.116287 2.997203 5.795964 2.419438 1.442886 13 C 4.041210 2.867280 4.877100 1.402822 2.481058 14 C 2.844471 2.980842 5.882151 2.434532 3.836360 15 C 3.700569 3.818381 5.621755 2.925344 5.026943 16 C 1.737349 4.184284 7.176855 2.947270 4.245011 17 C 1.721075 6.279021 9.546836 5.004204 5.905271 18 C 2.542826 6.290216 8.813905 4.101249 5.280736 19 C 8.193935 11.498826 12.302531 7.982212 9.014460 20 C 3.987574 7.568255 9.518846 4.770164 5.951233 21 C 4.706757 8.644932 10.865097 6.092327 6.946067 22 C 6.078933 9.865794 11.664285 6.971678 7.831852 23 C 6.763902 10.137571 11.256208 6.767047 7.853154 24 C 6.291259 9.239599 9.961453 5.604559 6.984640 25 C 4.976207 7.926411 9.021625 4.472540 5.981185 26 C 5.260165 2.372344 3.616784 2.351836 3.001816 27 C 6.426492 3.621316 2.344723 2.644123 3.617780 28 C 7.587597 4.074734 1.341128 4.027525 4.630725 29 C 7.819130 3.614861 2.345941 4.936182 5.113868 30 C 6.895600 2.344832 3.602874 4.786480 4.696087 31 C 5.579426 1.358924 4.057138 3.673512 3.678864 32 H 7.993344 6.950927 6.759099 4.712327 3.121944 33 H 6.840349 3.482432 4.793565 4.180977 2.135191 34 H 4.183744 4.773008 5.744414 0.973709 3.112953 35 H 2.844946 2.253082 6.207897 3.351840 4.130099 36 H 2.459719 7.191394 10.625095 6.067070 6.835561 37 H 4.432075 8.648913 11.384484 6.598523 7.218013 38 H 6.779737 10.723994 12.708940 7.995699 8.686182 39 H 7.114692 9.685015 9.807737 5.782452 7.295958 40 H 4.911849 7.314521 8.017622 3.610606 5.475747 41 H 6.580306 4.508645 2.587507 2.250825 3.716772 42 H 8.852539 4.506166 2.581160 5.977737 6.078072 43 H 7.320492 2.551362 4.504916 5.751490 5.429491 44 H 4.196386 2.288919 6.091380 3.354742 2.078625 45 H 3.532761 3.809102 6.748725 2.735425 2.036504 46 H 4.195054 4.648396 5.508140 2.566136 5.113194 47 H 3.445460 4.404593 6.596178 3.910429 5.940466 48 H 4.595112 3.503811 4.897226 3.318797 5.240261 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344804 6.324220 0.000000 9 N 8.968260 11.003392 7.624354 0.000000 10 C 1.317315 1.359067 5.620639 9.679127 0.000000 11 C 2.204088 1.315250 5.585590 11.138908 2.084753 12 C 2.426144 3.595909 3.325414 9.942554 3.463160 13 C 3.289145 4.355565 2.954965 9.974276 4.253918 14 C 4.588740 5.855039 2.475424 10.038930 5.689419 15 C 5.697824 6.848651 3.184096 10.375505 6.709025 16 C 4.671107 6.386704 1.298711 8.881521 5.931571 17 C 5.980574 8.012534 2.301881 7.754401 7.296127 18 C 5.149512 7.279633 1.380734 6.857942 6.443177 19 C 8.042817 10.145057 6.484578 1.156607 8.844358 20 C 5.487810 7.721789 2.463364 5.385440 6.688110 21 C 6.400116 8.657661 3.727745 4.825810 7.561241 22 C 7.096804 9.339909 4.870742 3.504415 8.138542 23 C 6.994418 9.175307 5.082221 2.591310 7.925697 24 C 6.163461 8.291238 4.244895 3.508566 7.089000 25 C 5.354249 7.522209 2.866250 4.830107 6.426232 26 C 4.035283 4.310324 4.421675 11.323110 4.634799 27 C 4.397651 4.343975 5.201153 11.523699 4.720544 28 C 5.483263 4.918333 6.549590 12.845047 5.573964 29 C 6.178832 5.427174 7.207824 13.912008 6.274923 30 C 5.927110 5.396158 6.671584 13.755413 6.210111 31 C 4.923212 4.860904 5.338267 12.523471 5.441546 32 H 2.097042 2.149640 6.231680 9.335372 1.080478 33 H 3.231911 2.144166 6.090732 12.101446 3.144947 34 H 3.097233 4.825724 1.979821 8.131782 4.188779 35 H 5.088361 6.133280 3.314785 10.929823 6.140260 36 H 6.853211 8.915526 3.342691 7.703659 8.157465 37 H 6.793239 9.019265 4.065613 5.629773 7.990199 38 H 7.934139 10.162839 5.829620 3.481333 8.947571 39 H 6.406975 8.399731 4.884740 3.489233 7.195484 40 H 4.939711 6.988099 2.515519 5.645365 5.981539 41 H 4.172801 4.360080 4.963716 10.738528 4.484736 42 H 7.122578 6.145874 8.282872 14.917283 7.095976 43 H 6.721935 6.096923 7.418538 14.650042 6.992085 44 H 3.258197 3.982592 4.047707 10.873846 4.127585 45 H 2.496582 4.184045 2.706044 9.111420 3.733008 46 H 5.558093 6.819861 3.003933 9.655252 6.540046 47 H 6.597057 7.853259 3.483007 10.561974 7.675531 48 H 6.056578 6.863735 4.187415 11.335417 6.923901 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334508 1.550799 0.000000 14 C 4.770538 2.548941 1.561376 0.000000 15 C 5.833726 3.914753 2.551583 1.533541 0.000000 16 C 5.428574 2.964196 2.519226 1.504763 2.480709 17 C 7.208595 4.782164 4.815571 3.914737 4.671665 18 C 6.614043 4.348077 4.261785 3.671085 4.357322 19 C 10.191560 8.873444 8.896764 8.913702 9.279546 20 C 7.281336 5.302251 5.264785 4.932395 5.493766 21 C 8.277406 6.342769 6.506340 6.140929 6.780659 22 C 9.124484 7.407566 7.565821 7.335730 7.895845 23 C 9.087045 7.585164 7.594548 7.532239 7.944883 24 C 8.185682 6.738295 6.562719 6.588085 6.884496 25 C 7.236380 5.551601 5.312932 5.228977 5.574943 26 C 3.240406 2.506113 1.523123 2.533789 3.003028 27 C 3.588905 3.563016 2.532740 3.624580 3.675314 28 C 4.246002 4.693989 3.802757 4.770292 4.680461 29 C 4.593834 5.048862 4.341791 5.120547 5.127305 30 C 4.321008 4.365820 3.838951 4.415234 4.667886 31 C 3.654598 3.092136 2.552576 3.115199 3.633722 32 H 3.127004 4.448756 5.181255 6.588327 7.550791 33 H 1.080610 2.864673 3.525271 4.844738 5.852345 34 H 4.228385 2.612882 1.929933 2.536998 3.130272 35 H 4.925142 2.758461 2.164595 1.092145 2.157139 36 H 8.140413 5.745106 5.875937 4.952005 5.670004 37 H 8.551674 6.507028 6.800604 6.305907 7.054915 38 H 9.971382 8.272066 8.529091 8.267971 8.875470 39 H 8.405942 7.187907 6.900349 7.063026 7.226874 40 H 6.671013 5.059713 4.591091 4.600669 4.799987 41 H 3.845466 3.805530 2.729191 3.872211 3.824274 42 H 5.420332 6.093613 5.424310 6.172685 6.096015 43 H 4.995636 5.041197 4.682366 5.083114 5.380580 44 H 2.757662 1.090408 2.183194 2.830077 4.241093 45 H 3.311295 1.089473 2.177592 2.737741 4.172815 46 H 5.962931 4.191636 2.756440 2.160423 1.090824 47 H 6.804444 4.716022 3.505984 2.174094 1.092176 48 H 5.817932 4.242217 2.819472 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734140 6.611645 5.701355 0.000000 20 C 3.594663 2.534810 1.472624 4.228845 0.000000 21 C 4.717836 3.031811 2.501269 3.717828 1.398058 22 C 5.971166 4.407064 3.771528 2.452553 2.418330 23 C 6.316178 5.201799 4.266668 1.434706 2.794142 24 C 5.532162 4.934317 3.760148 2.454301 2.417465 25 C 4.150511 3.753984 2.484056 3.720369 1.397432 26 C 3.861533 6.242021 5.752543 10.273632 6.754815 27 C 4.881606 7.248101 6.571912 10.538449 7.387215 28 C 6.132599 8.535315 7.922268 11.879576 8.767532 29 C 6.571721 8.977680 8.550295 12.907358 9.545172 30 C 5.856532 8.192234 7.943518 12.700854 9.071466 31 C 4.511845 6.830021 6.585493 11.448778 7.735056 32 H 6.708751 7.883371 6.941353 8.596945 6.968257 33 H 5.715850 7.639371 7.176466 11.125317 7.994715 34 H 2.505675 4.245242 3.222519 7.079030 3.802278 35 H 2.120441 4.264708 4.329259 9.791340 5.697327 36 H 3.491109 1.079132 2.201897 6.600780 2.930567 37 H 4.823592 2.746427 2.724126 4.583338 2.156613 38 H 6.860744 5.074130 4.646181 2.668896 3.401940 39 H 6.173058 5.871996 4.629504 2.672212 3.400688 40 H 3.766191 4.018016 2.680111 4.594711 2.145605 41 H 4.912541 7.164011 6.314252 9.796400 6.944140 42 H 7.637146 10.045071 9.628274 13.928204 10.617636 43 H 6.489897 8.735795 8.628745 13.577596 9.831271 44 H 3.389178 5.145254 4.979002 9.790009 6.073075 45 H 2.551502 3.920295 3.492195 8.027712 4.407999 46 H 2.761949 4.796868 4.202237 8.596143 5.104585 47 H 2.690906 4.480886 4.406199 9.457241 5.600420 48 H 3.434350 5.704177 5.410980 10.255204 6.538552 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397484 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019425 9.055884 9.010489 7.906688 6.701304 27 C 8.710605 9.615777 9.373405 8.157551 7.076335 28 C 10.091465 10.999027 10.737176 9.503181 8.444363 29 C 10.829597 11.836186 11.702583 10.525979 9.386836 30 C 10.289403 11.394235 11.422275 10.340484 9.114425 31 C 8.930742 10.057798 10.142671 9.109408 7.852632 32 H 7.748534 8.151333 7.826929 7.044500 6.582952 33 H 9.020310 9.952657 9.971096 9.051006 8.020829 34 H 5.125630 6.001313 5.830366 4.707220 3.532699 35 H 6.794502 8.060673 8.386912 7.530285 6.158575 36 H 2.929818 4.248297 5.263259 5.269914 4.273330 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146707 1.083867 2.151699 3.398587 3.866357 39 H 3.864562 3.398807 2.151046 1.083879 2.146604 40 H 3.387750 3.865442 3.390615 2.142934 1.082932 41 H 8.287170 9.077886 8.702671 7.433002 6.453043 42 H 11.907890 12.903886 12.743002 11.547181 10.429436 43 H 10.999882 12.156939 12.270445 11.237316 9.979040 44 H 7.031613 8.173747 8.474205 7.697792 6.475995 45 H 5.349073 6.434976 6.719203 5.995947 4.816109 46 H 6.457698 7.444850 7.324577 6.168833 4.938823 47 H 6.796275 7.952859 8.107292 7.141750 5.829095 48 H 7.839935 8.942178 8.942953 7.832047 6.550469 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439837 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611081 5.565229 6.393837 7.183358 7.219580 33 H 3.042782 3.466379 3.851939 3.895616 3.512724 34 H 3.200701 3.615455 4.999271 5.878893 5.635984 35 H 2.748389 4.026708 4.977713 5.028592 4.074109 36 H 7.296496 8.323288 9.605071 10.016839 9.187261 37 H 8.320018 9.150090 10.514270 11.136918 10.472964 38 H 10.033022 10.637643 12.021229 12.827326 12.339099 39 H 8.129632 8.196828 9.492678 10.610100 10.565899 40 H 5.882784 6.142702 7.491841 8.486122 8.306150 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901651 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716114 3.950520 4.873488 4.922904 3.996110 45 H 3.453902 4.477314 5.691410 6.104954 5.400440 46 H 3.319551 3.663758 4.763787 5.475639 5.252279 47 H 4.012873 4.735684 5.661598 5.993369 5.440164 48 H 2.672646 3.195692 3.950218 4.277156 3.896936 31 32 33 34 35 31 C 0.000000 32 H 6.483919 0.000000 33 H 3.058026 4.158281 0.000000 34 H 4.434145 4.814121 4.817084 0.000000 35 H 2.805567 7.113622 4.799772 3.531284 0.000000 36 H 7.828610 8.693484 8.580071 5.281675 5.211908 37 H 9.094943 8.248330 9.230085 5.663460 6.806631 38 H 10.988979 8.918150 10.804211 7.026526 8.930657 39 H 9.408750 7.054865 9.294786 4.979336 8.067560 40 H 7.100173 6.208556 7.413981 2.736067 5.613543 41 H 3.363486 5.185969 4.004726 3.177902 4.516091 42 H 3.384171 7.961029 4.658036 6.930641 6.036831 43 H 2.129966 8.021341 4.066499 6.552395 4.538955 44 H 2.769756 5.161918 2.731046 3.613374 2.597059 45 H 4.082219 4.579212 3.808974 2.518543 3.043975 46 H 4.256903 7.273129 6.134751 2.689252 3.057134 47 H 4.448004 8.510535 6.798325 3.945975 2.525970 48 H 3.098763 7.810722 5.670011 3.788963 2.475723 36 37 38 39 40 36 H 0.000000 37 H 2.316696 0.000000 38 H 4.714118 2.460133 0.000000 39 H 6.282428 4.948540 4.291516 0.000000 40 H 4.739769 4.288342 4.949276 2.474888 0.000000 41 H 8.239561 8.838566 10.122321 7.367857 5.472368 42 H 11.080166 12.219795 13.899455 11.591224 9.509632 43 H 9.681037 11.097950 13.068789 11.517195 9.215164 44 H 6.043310 7.053020 8.983033 8.205647 6.031936 45 H 4.831161 5.465751 7.258940 6.560874 4.499876 46 H 5.806009 6.889748 8.470724 6.395658 4.056844 47 H 5.370634 6.979093 8.883894 7.560674 5.167526 48 H 6.700213 8.116082 9.932186 8.098383 5.710646 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441467 5.919386 4.469394 0.000000 45 H 4.560387 7.160313 6.041324 1.774007 0.000000 46 H 3.499753 6.436993 6.087604 4.752842 4.375514 47 H 4.900825 6.914253 6.022183 4.939781 4.826473 48 H 3.547573 5.178792 4.598601 4.434789 4.737024 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338054 0.0735401 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1355638090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0944572351 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000019 -0.000003 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000045 -0.000003 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000238 -0.000000285 -0.000000220 2 9 0.000000140 -0.000000141 -0.000000233 3 9 0.000000460 0.000000334 0.000000145 4 8 0.000000160 0.000000105 0.000000027 5 7 0.000000058 0.000000379 -0.000000307 6 7 -0.000000232 0.000000216 0.000000557 7 7 -0.000000264 0.000000230 0.000000090 8 7 -0.000000220 0.000000092 -0.000000267 9 7 -0.000000126 0.000000112 0.000000177 10 6 -0.000000524 0.000000076 0.000000297 11 6 -0.000000502 0.000000027 0.000000278 12 6 -0.000000337 0.000000092 0.000000100 13 6 0.000000005 0.000000131 -0.000000225 14 6 -0.000000010 -0.000000199 -0.000000082 15 6 0.000000117 -0.000000275 -0.000000156 16 6 0.000000321 -0.000000383 -0.000000220 17 6 0.000000122 -0.000000337 -0.000000504 18 6 -0.000000106 -0.000000280 0.000000133 19 6 0.000000071 -0.000000132 0.000000355 20 6 0.000000172 -0.000000131 -0.000000246 21 6 -0.000000069 -0.000000147 -0.000000192 22 6 -0.000000507 0.000000114 0.000000040 23 6 -0.000000072 0.000000051 -0.000000188 24 6 -0.000000174 0.000000083 -0.000000238 25 6 -0.000000132 0.000000037 0.000000147 26 6 0.000000112 0.000000120 -0.000000258 27 6 0.000000041 0.000000176 0.000000215 28 6 0.000000189 0.000000281 0.000000129 29 6 0.000000089 0.000000119 0.000000164 30 6 0.000000134 -0.000000137 0.000000148 31 6 0.000000172 0.000000115 -0.000000170 32 1 -0.000000186 0.000000319 0.000000419 33 1 -0.000000028 0.000000010 0.000000336 34 1 0.000000090 0.000000047 0.000000198 35 1 0.000000186 -0.000000111 -0.000000160 36 1 -0.000000203 -0.000000326 -0.000000280 37 1 -0.000000269 -0.000000300 -0.000000066 38 1 -0.000000312 -0.000000216 0.000000063 39 1 0.000000087 0.000000154 0.000000152 40 1 0.000000113 0.000000013 0.000000158 41 1 0.000000284 0.000000251 0.000000150 42 1 0.000000326 0.000000218 0.000000058 43 1 0.000000169 -0.000000029 -0.000000058 44 1 0.000000026 -0.000000202 0.000000027 45 1 -0.000000156 -0.000000063 0.000000045 46 1 0.000000312 0.000000006 -0.000000120 47 1 0.000000372 -0.000000180 -0.000000303 48 1 0.000000338 -0.000000037 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000557 RMS 0.000000218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000415 RMS 0.000000087 Search for a local minimum. Step number 84 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 DE= -2.49D-10 DEPred=-3.39D-10 R= 7.34D-01 Trust test= 7.34D-01 RLast= 2.83D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 1 1 0 1 ITU= 1 0 0 0 Eigenvalues --- 0.00015 0.00203 0.00253 0.00338 0.00477 Eigenvalues --- 0.00592 0.00884 0.00995 0.01282 0.01533 Eigenvalues --- 0.01595 0.01821 0.01866 0.01907 0.01982 Eigenvalues --- 0.02049 0.02115 0.02174 0.02192 0.02208 Eigenvalues --- 0.02214 0.02238 0.02248 0.02254 0.02269 Eigenvalues --- 0.02293 0.02318 0.02381 0.02389 0.02477 Eigenvalues --- 0.02689 0.03118 0.03766 0.03967 0.04704 Eigenvalues --- 0.05025 0.05149 0.05183 0.05272 0.05556 Eigenvalues --- 0.05627 0.05764 0.05991 0.06591 0.07107 Eigenvalues --- 0.07384 0.07996 0.08339 0.09492 0.11817 Eigenvalues --- 0.13156 0.13594 0.14830 0.15061 0.15358 Eigenvalues --- 0.15469 0.15723 0.15924 0.15944 0.15980 Eigenvalues --- 0.15996 0.16039 0.16050 0.16387 0.17155 Eigenvalues --- 0.17846 0.18745 0.19834 0.20047 0.20417 Eigenvalues --- 0.21112 0.21905 0.22440 0.22590 0.23065 Eigenvalues --- 0.23272 0.23545 0.24015 0.24103 0.24330 Eigenvalues --- 0.24591 0.24816 0.25026 0.25627 0.25906 Eigenvalues --- 0.26328 0.27631 0.29295 0.29593 0.30515 Eigenvalues --- 0.32263 0.32791 0.33804 0.34381 0.34465 Eigenvalues --- 0.34675 0.34764 0.34895 0.35181 0.35503 Eigenvalues --- 0.35551 0.35594 0.35632 0.35640 0.35762 Eigenvalues --- 0.35969 0.36075 0.36110 0.36659 0.37173 Eigenvalues --- 0.38296 0.39303 0.40259 0.40917 0.42488 Eigenvalues --- 0.43774 0.43872 0.44784 0.45053 0.45658 Eigenvalues --- 0.46130 0.46468 0.47037 0.47620 0.47645 Eigenvalues --- 0.48455 0.49287 0.49819 0.50643 0.51754 Eigenvalues --- 0.52412 0.52801 0.54059 0.55845 0.56808 Eigenvalues --- 0.63442 0.65395 1.30938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-7.53125498D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54819062D-04 Quartic linear search produced a step of -0.09765. Iteration 1 RMS(Cart)= 0.00010971 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 3.28311 0.00000 -0.00000 0.00002 0.00002 3.28313 R2 3.25236 -0.00000 -0.00000 0.00000 0.00000 3.25236 R3 2.56799 -0.00000 -0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65095 0.00000 0.00000 -0.00001 -0.00001 2.65094 R6 1.84004 0.00000 0.00000 -0.00000 0.00000 1.84004 R7 2.55414 0.00000 -0.00000 0.00002 0.00001 2.55416 R8 2.54570 -0.00000 0.00000 -0.00001 -0.00001 2.54569 R9 2.72666 0.00000 -0.00000 0.00000 0.00000 2.72666 R10 2.48936 -0.00000 0.00000 -0.00001 -0.00001 2.48936 R11 2.56827 0.00000 -0.00000 0.00001 0.00001 2.56828 R12 2.48546 -0.00000 0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 -0.00000 -0.00000 -0.00001 -0.00001 2.45420 R14 2.60921 0.00000 -0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 0.00000 -0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00001 0.00001 2.04181 R17 2.04206 -0.00000 -0.00000 -0.00001 -0.00001 2.04205 R18 2.93058 0.00000 0.00000 0.00001 0.00001 2.93059 R19 2.06057 -0.00000 -0.00000 -0.00001 -0.00001 2.06057 R20 2.05881 0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95057 0.00000 0.00000 0.00001 0.00001 2.95059 R22 2.87829 0.00000 0.00000 0.00000 0.00000 2.87829 R23 2.89797 0.00000 0.00000 0.00000 0.00000 2.89798 R24 2.84359 -0.00000 0.00000 0.00000 0.00000 2.84359 R25 2.06386 -0.00000 -0.00000 0.00000 0.00000 2.06386 R26 2.06136 -0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 -0.00000 0.00000 -0.00001 -0.00001 2.57710 R30 2.03926 0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78286 0.00000 0.00000 0.00000 0.00000 2.78286 R32 2.71120 0.00000 -0.00000 0.00003 0.00003 2.71123 R33 2.64195 0.00000 -0.00000 0.00000 0.00000 2.64195 R34 2.64076 -0.00000 -0.00000 -0.00001 -0.00001 2.64076 R35 2.61441 -0.00000 -0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64086 0.00000 -0.00000 0.00002 0.00001 2.64088 R38 2.04821 0.00000 -0.00000 0.00001 0.00001 2.04822 R39 2.63929 0.00000 -0.00000 0.00001 0.00001 2.63930 R40 2.61617 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 0.00000 -0.00000 0.00000 0.00000 2.04824 R42 2.04644 -0.00000 -0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 -0.00000 -0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 -0.00000 0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R46 2.04317 0.00000 0.00000 0.00000 0.00000 2.04318 R47 2.61484 -0.00000 -0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 -0.00000 -0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 -0.00001 -0.00001 2.61110 R51 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55984 -0.00000 -0.00000 -0.00001 -0.00001 1.55983 A2 1.87129 0.00000 0.00000 -0.00001 -0.00001 1.87128 A3 1.91139 0.00000 0.00000 0.00001 0.00001 1.91140 A4 2.10248 -0.00000 -0.00000 -0.00000 -0.00000 2.10248 A5 2.26616 -0.00000 -0.00000 -0.00000 -0.00000 2.26615 A6 1.78736 -0.00000 -0.00000 -0.00001 -0.00001 1.78735 A7 1.78767 -0.00000 0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 0.00000 -0.00000 0.00000 0.00000 1.96260 A9 2.00995 0.00000 -0.00000 0.00000 0.00000 2.00995 A10 2.12365 0.00000 -0.00000 0.00001 0.00001 2.12366 A11 2.14956 -0.00000 0.00000 -0.00001 -0.00001 2.14956 A12 1.92835 0.00000 -0.00000 0.00000 0.00000 1.92836 A13 2.14303 -0.00000 0.00000 0.00000 0.00000 2.14303 A14 2.21180 -0.00000 -0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 -0.00000 -0.00000 0.00001 0.00001 1.95293 A16 1.91093 0.00000 -0.00000 -0.00001 -0.00001 1.91092 A17 1.85398 0.00000 -0.00000 0.00001 0.00001 1.85399 A18 1.92479 -0.00000 0.00000 -0.00001 -0.00001 1.92478 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.90135 -0.00000 -0.00000 0.00000 0.00000 1.90136 A21 1.91807 -0.00000 -0.00000 0.00001 0.00001 1.91808 A22 1.92542 -0.00000 -0.00000 0.00002 0.00002 1.92544 A23 1.86601 0.00000 0.00000 -0.00001 -0.00001 1.86600 A24 1.91940 0.00000 0.00000 -0.00001 -0.00001 1.91939 A25 1.90637 -0.00000 0.00000 -0.00001 -0.00001 1.90636 A26 1.92782 0.00000 0.00000 0.00001 0.00001 1.92783 A27 1.93838 0.00000 0.00000 0.00001 0.00001 1.93839 A28 1.92829 0.00000 -0.00000 0.00002 0.00002 1.92830 A29 1.88523 -0.00000 -0.00000 -0.00002 -0.00002 1.88521 A30 1.91051 -0.00000 -0.00000 0.00000 0.00000 1.91051 A31 1.90815 0.00000 -0.00000 0.00000 0.00000 1.90815 A32 1.89248 0.00000 0.00000 -0.00001 -0.00001 1.89247 A33 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A34 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A35 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.93000 A36 1.90149 -0.00000 -0.00000 0.00000 0.00000 1.90150 A37 1.89358 0.00000 0.00000 -0.00000 -0.00000 1.89358 A38 1.89263 -0.00000 -0.00000 0.00000 0.00000 1.89263 A39 1.98376 0.00000 0.00000 -0.00000 -0.00000 1.98376 A40 2.13780 -0.00000 -0.00000 -0.00001 -0.00001 2.13779 A41 2.16148 0.00000 0.00000 0.00001 0.00001 2.16149 A42 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A43 2.11514 -0.00000 -0.00000 -0.00000 -0.00000 2.11514 A44 2.23918 -0.00000 0.00000 -0.00001 -0.00000 2.23918 A45 1.98988 -0.00000 -0.00000 0.00000 0.00000 1.98988 A46 2.08302 0.00000 0.00000 0.00001 0.00001 2.08303 A47 2.21023 0.00000 -0.00000 -0.00001 -0.00001 2.21022 A48 2.11537 -0.00000 -0.00000 -0.00000 -0.00000 2.11537 A49 2.09193 0.00000 0.00000 -0.00000 -0.00000 2.09193 A50 2.07588 -0.00000 -0.00000 0.00000 0.00000 2.07588 A51 2.10804 0.00000 0.00000 0.00000 0.00000 2.10804 A52 2.09622 0.00000 0.00000 -0.00000 -0.00000 2.09622 A53 2.07874 -0.00000 -0.00000 -0.00000 -0.00000 2.07874 A54 2.09142 -0.00000 0.00000 -0.00000 -0.00000 2.09142 A55 2.10213 0.00000 -0.00000 0.00001 0.00001 2.10214 A56 2.08960 0.00000 0.00000 -0.00000 -0.00000 2.08959 A57 2.09402 0.00000 -0.00000 0.00000 0.00000 2.09402 A58 2.09750 0.00000 0.00000 -0.00000 -0.00000 2.09750 A59 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A60 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A61 2.08973 -0.00000 0.00000 -0.00001 -0.00001 2.08973 A62 2.10055 0.00000 -0.00000 0.00001 0.00001 2.10056 A63 2.10640 0.00000 -0.00000 0.00000 0.00000 2.10640 A64 2.08099 0.00000 0.00000 0.00000 0.00000 2.08099 A65 2.09578 -0.00000 -0.00000 -0.00000 -0.00000 2.09577 A66 2.10508 -0.00000 -0.00000 -0.00001 -0.00001 2.10507 A67 2.13234 0.00000 0.00000 0.00001 0.00001 2.13235 A68 2.04530 -0.00000 -0.00000 0.00000 0.00000 2.04530 A69 2.09118 -0.00000 0.00000 -0.00000 -0.00000 2.09118 A70 2.09001 0.00000 0.00000 -0.00000 -0.00000 2.09001 A71 2.10194 0.00000 -0.00000 0.00000 0.00000 2.10194 A72 2.07174 0.00000 -0.00000 -0.00000 -0.00000 2.07174 A73 2.07411 0.00000 -0.00000 0.00000 0.00000 2.07411 A74 2.13734 -0.00000 0.00000 -0.00000 -0.00000 2.13734 A75 2.06441 -0.00000 -0.00000 0.00000 0.00000 2.06441 A76 2.09257 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-0.00000 -0.00000 3.07335 D10 -0.01112 0.00000 0.00000 0.00003 0.00003 -0.01109 D11 3.13155 0.00000 0.00000 0.00004 0.00004 3.13159 D12 -3.06601 0.00000 0.00000 -0.00001 -0.00001 -3.06602 D13 0.07665 0.00000 0.00000 0.00000 0.00000 0.07666 D14 -1.59050 -0.00000 -0.00000 0.00008 0.00007 -1.59043 D15 2.55322 -0.00000 -0.00000 0.00009 0.00009 2.55330 D16 0.50267 -0.00000 -0.00000 0.00009 0.00008 0.50275 D17 1.45627 -0.00000 -0.00000 0.00012 0.00012 1.45638 D18 -0.68320 -0.00000 -0.00000 0.00014 0.00013 -0.68307 D19 -2.73375 -0.00000 -0.00000 0.00013 0.00013 -2.73362 D20 -0.00429 0.00000 0.00000 0.00004 0.00004 -0.00426 D21 3.13073 0.00000 0.00000 0.00002 0.00002 3.13075 D22 -0.00208 0.00000 0.00000 -0.00002 -0.00002 -0.00210 D23 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D24 0.00781 -0.00000 -0.00000 -0.00000 -0.00001 0.00780 D25 -3.13491 0.00000 -0.00000 -0.00002 -0.00002 -3.13493 D26 -0.00636 0.00000 0.00000 -0.00002 -0.00002 -0.00638 D27 -3.13030 0.00000 -0.00000 0.00002 0.00001 -3.13029 D28 0.01278 -0.00000 0.00000 0.00001 0.00002 0.01279 D29 -3.13988 -0.00000 0.00000 -0.00002 -0.00002 -3.13991 D30 0.88830 -0.00000 -0.00000 -0.00008 -0.00008 0.88821 D31 3.01118 0.00000 -0.00001 -0.00006 -0.00006 3.01112 D32 -1.15367 0.00000 -0.00001 -0.00006 -0.00006 -1.15374 D33 3.01985 -0.00000 -0.00001 -0.00009 -0.00010 3.01975 D34 -1.14045 -0.00000 -0.00001 -0.00007 -0.00008 -1.14053 D35 0.97788 -0.00000 -0.00001 -0.00007 -0.00008 0.97780 D36 -1.16692 -0.00000 -0.00000 -0.00010 -0.00010 -1.16702 D37 0.95596 0.00000 -0.00001 -0.00007 -0.00008 0.95588 D38 3.07429 0.00000 -0.00001 -0.00008 -0.00008 3.07421 D39 -1.01743 -0.00000 0.00000 0.00002 0.00002 -1.01741 D40 1.10609 -0.00000 0.00000 0.00004 0.00004 1.10613 D41 -3.10976 -0.00000 0.00000 0.00002 0.00003 -3.10973 D42 -3.13592 -0.00000 0.00000 0.00000 0.00000 -3.13592 D43 -1.01240 -0.00000 0.00000 0.00002 0.00002 -1.01238 D44 1.05494 -0.00000 0.00000 0.00001 0.00001 1.05494 D45 1.04181 0.00000 0.00000 0.00002 0.00002 1.04183 D46 -3.11785 -0.00000 0.00000 0.00004 0.00004 -3.11781 D47 -1.05052 0.00000 0.00000 0.00002 0.00003 -1.05049 D48 -0.03146 -0.00000 0.00000 -0.00001 -0.00000 -0.03146 D49 -3.13954 0.00000 0.00000 0.00001 0.00001 -3.13954 D50 2.04319 -0.00000 0.00000 -0.00001 -0.00001 2.04318 D51 -1.06490 -0.00000 0.00000 0.00000 0.00000 -1.06489 D52 -2.12678 -0.00000 0.00000 -0.00002 -0.00002 -2.12680 D53 1.04832 0.00000 0.00000 -0.00001 -0.00001 1.04831 D54 0.99091 0.00000 0.00001 -0.00000 0.00000 0.99091 D55 3.08910 0.00000 0.00001 -0.00000 0.00000 3.08910 D56 -1.09656 0.00000 0.00001 0.00000 0.00001 -1.09655 D57 -1.14297 -0.00000 0.00001 -0.00003 -0.00002 -1.14299 D58 0.95522 -0.00000 0.00001 -0.00003 -0.00002 0.95520 D59 3.05275 -0.00000 0.00001 -0.00003 -0.00002 3.05273 D60 3.06954 -0.00000 0.00001 -0.00002 -0.00002 3.06952 D61 -1.11545 -0.00000 0.00001 -0.00002 -0.00002 -1.11547 D62 0.98208 -0.00000 0.00001 -0.00002 -0.00002 0.98206 D63 2.39219 -0.00000 -0.00000 0.00008 0.00007 2.39227 D64 -0.76857 -0.00000 0.00000 0.00004 0.00004 -0.76853 D65 -1.75109 0.00000 -0.00000 0.00010 0.00010 -1.75099 D66 1.37133 0.00000 0.00000 0.00006 0.00006 1.37140 D67 0.32928 0.00000 -0.00000 0.00010 0.00010 0.32938 D68 -2.83148 -0.00000 0.00000 0.00006 0.00006 -2.83141 D69 -0.01316 0.00000 -0.00000 -0.00000 -0.00000 -0.01316 D70 3.14046 0.00000 -0.00000 0.00004 0.00004 3.14049 D71 3.10428 0.00000 0.00000 -0.00002 -0.00002 3.10426 D72 -0.02529 0.00000 -0.00000 0.00002 0.00002 -0.02527 D73 2.85369 -0.00000 -0.00000 -0.00015 -0.00015 2.85354 D74 -0.28887 -0.00000 -0.00000 -0.00018 -0.00018 -0.28905 D75 -0.30050 -0.00000 -0.00000 -0.00019 -0.00019 -0.30069 D76 2.84013 -0.00000 -0.00000 -0.00022 -0.00022 2.83990 D77 3.12811 -0.00000 0.00000 -0.00005 -0.00004 3.12807 D78 -0.03432 -0.00000 -0.00000 -0.00002 -0.00002 -0.03435 D79 -0.01253 -0.00000 0.00000 -0.00001 -0.00001 -0.01254 D80 3.10822 0.00000 -0.00000 0.00001 0.00001 3.10823 D81 -3.13129 0.00000 0.00000 0.00004 0.00004 -3.13125 D82 0.00514 0.00000 -0.00000 0.00004 0.00004 0.00518 D83 0.00936 0.00000 0.00000 0.00001 0.00001 0.00937 D84 -3.13739 -0.00000 -0.00000 0.00000 0.00000 -3.13739 D85 0.00666 -0.00000 -0.00000 0.00000 0.00000 0.00667 D86 3.13845 0.00000 -0.00000 0.00003 0.00003 3.13848 D87 -3.11429 -0.00000 0.00000 -0.00002 -0.00002 -3.11431 D88 0.01749 0.00000 0.00000 0.00001 0.00001 0.01750 D89 3.14112 0.00000 0.00000 0.00002 0.00002 3.14113 D90 0.00250 0.00000 0.00000 0.00001 0.00001 0.00251 D91 0.00926 -0.00000 0.00000 -0.00001 -0.00001 0.00925 D92 -3.12935 -0.00000 0.00000 -0.00002 -0.00002 -3.12937 D93 3.13895 -0.00000 0.00000 -0.00002 -0.00002 3.13894 D94 -0.00106 -0.00000 -0.00000 -0.00002 -0.00002 -0.00108 D95 -0.00562 0.00000 0.00000 -0.00001 -0.00001 -0.00563 D96 3.13755 0.00000 0.00000 -0.00001 -0.00001 3.13754 D97 -0.00038 -0.00000 -0.00000 0.00000 0.00000 -0.00038 D98 -3.13678 0.00000 -0.00000 0.00001 0.00001 -3.13677 D99 3.13962 -0.00000 -0.00000 0.00000 0.00000 3.13962 D100 0.00323 0.00000 0.00000 0.00001 0.00001 0.00323 D101 -3.11104 0.00000 0.00000 0.00000 0.00000 -3.11103 D102 0.01924 -0.00000 -0.00000 -0.00001 -0.00001 0.01924 D103 -0.00132 -0.00000 0.00000 -0.00001 -0.00001 -0.00133 D104 3.12895 -0.00000 -0.00000 -0.00002 -0.00002 3.12894 D105 -0.02424 -0.00000 -0.00000 0.00001 0.00001 -0.02424 D106 3.10848 -0.00000 0.00000 0.00000 0.00000 3.10848 D107 -3.13342 0.00000 -0.00000 0.00002 0.00002 -3.13340 D108 -0.00070 0.00000 0.00000 0.00001 0.00001 -0.00069 D109 -3.14079 -0.00000 -0.00000 -0.00002 -0.00002 -3.14080 D110 0.00246 -0.00000 -0.00000 -0.00000 -0.00000 0.00246 D111 0.01220 0.00000 0.00000 -0.00001 -0.00001 0.01219 D112 -3.12774 0.00000 -0.00000 0.00001 0.00001 -3.12773 D113 -3.14142 0.00000 0.00000 0.00002 0.00002 -3.14140 D114 -0.00177 0.00000 -0.00000 0.00001 0.00001 -0.00176 D115 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D116 3.13816 -0.00000 0.00000 -0.00001 -0.00001 3.13816 D117 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00054 D118 3.14123 -0.00000 -0.00000 -0.00001 -0.00001 3.14122 D119 -3.14016 0.00000 0.00000 0.00001 0.00001 -3.14014 D120 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D121 3.13450 -0.00000 0.00000 -0.00002 -0.00002 3.13448 D122 0.00166 -0.00000 -0.00000 -0.00001 -0.00001 0.00164 D123 -0.00727 0.00000 0.00000 -0.00000 -0.00000 -0.00727 D124 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000596 0.000006 NO RMS Displacement 0.000110 0.000004 NO Predicted change in Energy=-2.793243D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003731 7.876199 6.630949 2 9 0 -2.037076 10.798927 2.860002 3 9 0 2.342051 9.517302 -0.057566 4 8 0 1.068502 8.394053 4.422324 5 7 0 1.132503 11.116128 5.112601 6 7 0 2.111651 10.809693 5.992483 7 7 0 2.806304 12.410121 4.556905 8 7 0 -0.505519 7.375473 6.475034 9 7 0 3.789870 4.382576 12.017913 10 6 0 3.088064 11.611686 5.620013 11 6 0 1.571614 12.064986 4.263141 12 6 0 -0.112534 10.386921 5.120433 13 6 0 -0.073862 9.166358 4.164548 14 6 0 -1.363252 8.304921 4.347081 15 6 0 -1.347156 7.085032 3.417907 16 6 0 -1.492472 7.846349 5.774433 17 6 0 -2.215660 7.206212 8.006508 18 6 0 -0.890147 7.013021 7.750619 19 6 0 3.003245 4.831781 11.298765 20 6 0 0.112450 6.461205 8.677399 21 6 0 -0.129264 6.399554 10.053024 22 6 0 0.812344 5.864785 10.914087 23 6 0 2.024259 5.386482 10.408644 24 6 0 2.280162 5.453406 9.037262 25 6 0 1.330347 5.986838 8.182917 26 6 0 0.038750 9.658150 2.727410 27 6 0 1.154994 9.346470 1.957240 28 6 0 1.257090 9.832290 0.665115 29 6 0 0.283102 10.631521 0.093063 30 6 0 -0.835737 10.950826 0.852033 31 6 0 -0.934637 10.461778 2.140537 32 1 0 4.037313 11.627534 6.135876 33 1 0 0.962255 12.462438 3.464128 34 1 0 0.964682 8.014234 5.312868 35 1 0 -2.224865 8.931371 4.106325 36 1 0 -2.763548 6.975057 8.907015 37 1 0 -1.054826 6.790560 10.460647 38 1 0 0.620422 5.822336 11.979985 39 1 0 3.222257 5.085370 8.647639 40 1 0 1.524148 6.035926 7.118600 41 1 0 1.942002 8.734790 2.376124 42 1 0 0.407117 10.991504 -0.920784 43 1 0 -1.633023 11.572206 0.462458 44 1 0 -0.928031 11.056560 4.845603 45 1 0 -0.261712 10.050269 6.145793 46 1 0 -0.449522 6.493793 3.603882 47 1 0 -2.225749 6.459055 3.588417 48 1 0 -1.344536 7.398964 2.372561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867936 0.000000 3 F 8.718190 5.415858 0.000000 4 O 4.661468 4.227160 4.790932 0.000000 5 N 5.469090 3.901416 5.545257 2.808963 0.000000 6 N 5.931286 5.198508 6.190835 3.064127 1.351601 7 N 7.656018 5.379011 5.466010 4.377998 2.187425 8 N 2.552665 5.209046 7.441166 2.780048 4.304862 9 N 9.347610 12.609131 13.201469 9.010592 10.004282 10 C 7.217051 5.877524 6.097367 3.983247 2.080208 11 C 6.639746 4.073616 5.074719 3.708668 1.347120 12 C 4.116358 2.997192 5.795938 2.419448 1.442886 13 C 4.041259 2.867286 4.877093 1.402819 2.481073 14 C 2.844473 2.980858 5.882181 2.434550 3.836365 15 C 3.700517 3.818411 5.621841 2.925370 5.026970 16 C 1.737359 4.184282 7.176898 2.947332 4.244993 17 C 1.721076 6.279014 9.546892 5.004304 5.905280 18 C 2.542829 6.290204 8.813982 4.101353 5.280695 19 C 8.193946 11.498886 12.302745 7.982384 9.014506 20 C 3.987575 7.568250 9.518953 4.770283 5.951185 21 C 4.706765 8.644871 10.865163 6.092409 6.945927 22 C 6.078938 9.865761 11.664392 6.971786 7.831752 23 C 6.763901 10.137604 11.256386 6.767199 7.853162 24 C 6.291248 9.239679 9.961675 5.604746 6.984734 25 C 4.976196 7.926485 9.021822 4.472729 5.981271 26 C 5.260196 2.372342 3.616783 2.351821 3.001855 27 C 6.426527 3.621314 2.344724 2.644091 3.617803 28 C 7.587625 4.074732 1.341129 4.027494 4.630755 29 C 7.819145 3.614858 2.345942 4.936154 5.113911 30 C 6.895607 2.344830 3.602874 4.786460 4.696140 31 C 5.579441 1.358923 4.057139 3.673500 3.678913 32 H 7.993367 6.950982 6.759121 4.712272 3.121947 33 H 6.840423 3.482560 4.793744 4.181051 2.135181 34 H 4.183861 4.773009 5.744381 0.973709 3.112879 35 H 2.844951 2.253076 6.207900 3.351840 4.130094 36 H 2.459719 7.191391 10.625152 6.067175 6.835588 37 H 4.432091 8.648793 11.384493 6.598564 7.217793 38 H 6.779751 10.723937 12.709028 7.995795 8.686047 39 H 7.114682 9.685146 9.808026 5.782675 7.296137 40 H 4.911832 7.314653 8.017874 3.610856 5.475936 41 H 6.580349 4.508643 2.587510 2.250786 3.716768 42 H 8.852552 4.506163 2.581161 5.977708 6.078112 43 H 7.320491 2.551360 4.504916 5.751472 5.429546 44 H 4.196509 2.288878 6.091290 3.354736 2.078614 45 H 3.532793 3.809046 6.748725 2.735483 2.036511 46 H 4.195017 4.648426 5.508238 2.566170 5.113220 47 H 3.445367 4.404620 6.596276 3.910461 5.940481 48 H 4.595057 3.503849 4.897325 3.318807 5.240310 6 7 8 9 10 6 N 0.000000 7 N 2.259379 0.000000 8 N 4.344686 6.324165 0.000000 9 N 8.968281 11.003432 7.624389 0.000000 10 C 1.317311 1.359075 5.620534 9.679137 0.000000 11 C 2.204093 1.315247 5.585561 11.138967 2.084755 12 C 2.426150 3.595903 3.325387 9.942643 3.463157 13 C 3.289128 4.355605 2.954986 9.974385 4.253914 14 C 4.588701 5.855074 2.475431 10.038980 5.689399 15 C 5.697796 6.848731 3.184138 10.375568 6.709027 16 C 4.671044 6.386694 1.298707 8.881549 5.931519 17 C 5.980551 8.012524 2.301878 7.754398 7.296098 18 C 5.149422 7.279577 1.380734 6.857959 6.443086 19 C 8.042822 10.145082 6.484610 1.156607 8.844350 20 C 5.487706 7.721717 2.463368 5.385457 6.688000 21 C 6.399923 8.657470 3.727733 4.825827 7.561025 22 C 7.096654 9.339757 4.870742 3.504431 8.138365 23 C 6.994379 9.175290 5.082239 2.591323 7.925645 24 C 6.163512 8.291339 4.244923 3.508586 7.089056 25 C 5.354285 7.522299 2.866283 4.830125 6.426272 26 C 4.035303 4.310423 4.421711 11.323252 4.634843 27 C 4.397658 4.344081 5.201211 11.523886 4.720579 28 C 5.483287 4.918466 6.549649 12.845247 5.574023 29 C 6.178874 5.427325 7.207866 13.912181 6.275007 30 C 5.927161 5.396303 6.671607 13.755545 6.210200 31 C 4.923251 4.861020 5.338285 12.523586 5.441614 32 H 2.097046 2.149645 6.231563 9.335363 1.080482 33 H 3.231912 2.144159 6.090741 12.101522 3.144946 34 H 3.097096 4.825647 1.979934 8.131929 4.188645 35 H 5.088326 6.133302 3.314778 10.929859 6.140241 36 H 6.853210 8.915527 3.342687 7.703632 8.157455 37 H 6.792974 9.018977 4.065583 5.629791 7.989902 38 H 7.933957 10.162632 5.829619 3.481344 8.947350 39 H 6.407119 8.399946 4.884783 3.489248 7.195647 40 H 4.939853 6.988316 2.515574 5.645381 5.981697 41 H 4.172774 4.360146 4.963786 10.738737 4.484730 42 H 7.122622 6.146027 8.282917 14.917468 7.096064 43 H 6.721992 6.097067 7.418551 14.650157 6.992181 44 H 3.258212 3.982554 4.047711 10.873946 4.127577 45 H 2.496613 4.184040 2.705988 9.111523 3.733023 46 H 5.558058 6.819941 3.003999 9.655341 6.540040 47 H 6.597016 7.853325 3.483041 10.562000 7.675519 48 H 6.056577 6.863856 4.187456 11.335499 6.923937 11 12 13 14 15 11 C 0.000000 12 C 2.527293 0.000000 13 C 3.334570 1.550802 0.000000 14 C 4.770595 2.548939 1.561383 0.000000 15 C 5.833831 3.914761 2.551601 1.533542 0.000000 16 C 5.428584 2.964194 2.519247 1.504765 2.480712 17 C 7.208601 4.782204 4.815613 3.914737 4.671643 18 C 6.614010 4.348075 4.261817 3.671090 4.357342 19 C 10.191606 8.873525 8.896865 8.913747 9.279603 20 C 7.281291 5.302251 5.264826 4.932407 5.493803 21 C 8.277249 6.342699 6.506337 6.140922 6.780701 22 C 9.124367 7.407533 7.565846 7.335737 7.895895 23 C 9.087053 7.585213 7.594625 7.532268 7.944930 24 C 8.185797 6.738406 6.562834 6.588125 6.884532 25 C 7.236487 5.551707 5.313045 5.229017 5.574977 26 C 3.240525 2.506103 1.523124 2.533806 3.003075 27 C 3.589022 3.562998 2.532732 3.624600 3.675378 28 C 4.246133 4.693969 3.802752 4.770317 4.680533 29 C 4.593978 5.048842 4.341787 5.120569 5.127369 30 C 4.321151 4.365804 3.838949 4.415252 4.667936 31 C 3.654725 3.092125 2.552580 3.115218 3.633767 32 H 3.127008 4.448762 5.181244 6.588297 7.550774 33 H 1.080605 2.864662 3.525375 4.844847 5.852522 34 H 4.228343 2.612866 1.929923 2.537029 3.130317 35 H 4.925179 2.758439 2.164584 1.092145 2.157142 36 H 8.140428 5.745162 5.875985 4.952005 5.669970 37 H 8.551423 6.506889 6.800557 6.305878 7.054952 38 H 9.971215 8.272007 8.529101 8.267974 8.875524 39 H 8.406158 7.188077 6.900505 7.063087 7.226913 40 H 6.671242 5.059897 4.591260 4.600731 4.800014 41 H 3.845546 3.805507 2.729179 3.872230 3.824340 42 H 5.420470 6.093592 5.424306 6.172710 6.096084 43 H 4.995770 5.041182 4.682366 5.083132 5.380625 44 H 2.757610 1.090405 2.183186 2.830099 4.241110 45 H 3.311276 1.089473 2.177595 2.737699 4.172790 46 H 5.963037 4.191650 2.756460 2.160424 1.090824 47 H 6.804534 4.716024 3.506000 2.174096 1.092175 48 H 5.818074 4.242230 2.819487 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432064 0.000000 18 C 2.227676 1.363740 0.000000 19 C 7.734166 6.611644 5.701372 0.000000 20 C 3.594664 2.534803 1.472625 4.228862 0.000000 21 C 4.717827 3.031826 2.501270 3.717848 1.398059 22 C 5.971165 4.407068 3.771532 2.452574 2.418334 23 C 6.316190 5.201787 4.266672 1.434719 2.794146 24 C 5.532178 4.934288 3.760147 2.454315 2.417465 25 C 4.150528 3.753952 2.484054 3.720383 1.397429 26 C 3.861556 6.242055 5.752581 10.273762 6.754869 27 C 4.881639 7.248148 6.571972 10.538621 7.387299 28 C 6.132632 8.535357 7.922327 11.879758 8.767617 29 C 6.571743 8.977704 8.550334 12.907514 9.545234 30 C 5.856543 8.192242 7.943535 12.700972 9.071500 31 C 4.511856 6.830032 6.585508 11.448882 7.735085 32 H 6.708690 7.883338 6.941253 8.596917 6.968131 33 H 5.715896 7.639390 7.176458 11.125381 7.994696 34 H 2.505760 4.245371 3.222646 7.079174 3.802403 35 H 2.120438 4.264703 4.329252 9.791372 5.697323 36 H 3.491111 1.079132 2.201892 6.600758 2.930552 37 H 4.823570 2.746470 2.724125 4.583361 2.156613 38 H 6.860745 5.074149 4.646190 2.668915 3.401949 39 H 6.173086 5.871964 4.629508 2.672216 3.400692 40 H 3.766220 4.017974 2.680108 4.594722 2.145602 41 H 4.912580 7.164072 6.314329 9.796593 6.944243 42 H 7.637170 10.045095 9.628315 13.928368 10.617700 43 H 6.489903 8.735792 8.628750 13.577697 9.831290 44 H 3.389214 5.145337 4.979032 9.790102 6.073101 45 H 2.551458 3.920310 3.492173 8.027806 4.407993 46 H 2.761964 4.796864 4.202282 8.596226 5.104650 47 H 2.690901 4.480835 4.406204 9.457265 5.600439 48 H 3.434351 5.704154 5.411000 10.255278 6.538592 21 22 23 24 25 21 C 0.000000 22 C 1.383486 0.000000 23 C 2.406334 1.397492 0.000000 24 C 2.780702 2.417891 1.396659 0.000000 25 C 2.407923 2.782537 2.407447 1.384415 0.000000 26 C 8.019432 9.055923 9.010591 7.906834 6.701441 27 C 8.710645 9.615854 9.373546 8.157736 7.076506 28 C 10.091505 10.999105 10.737324 9.503375 8.444537 29 C 10.829608 11.836234 11.702704 10.526149 9.386988 30 C 10.289383 11.394249 11.422361 10.340620 9.114547 31 C 8.930718 10.057806 10.142746 9.109530 7.852744 32 H 7.748302 8.151135 7.826856 7.044535 6.582971 33 H 9.020173 9.952557 9.971124 9.051145 8.020964 34 H 5.125718 6.001416 5.830500 4.707382 3.532879 35 H 6.794473 8.060659 8.386926 7.530315 6.158605 36 H 2.929846 4.248300 5.263228 5.269858 4.273274 37 H 1.084301 2.132837 3.384510 3.864732 3.394565 38 H 2.146716 1.083870 2.151706 3.398598 3.866365 39 H 3.864567 3.398816 2.151048 1.083881 2.146610 40 H 3.387748 3.865446 3.390617 2.142930 1.082931 41 H 8.287235 9.077988 8.702834 7.433208 6.453233 42 H 11.907904 12.903939 12.743131 11.547359 10.429593 43 H 10.999844 12.156933 12.270514 11.237437 9.979147 44 H 7.031569 8.173734 8.474269 7.697912 6.476112 45 H 5.348992 6.434943 6.719261 5.996070 4.816222 46 H 6.457776 7.444935 7.324652 6.168889 4.938877 47 H 6.796317 7.952899 8.107311 7.141742 5.829086 48 H 7.839975 8.942231 8.943014 7.832104 6.550521 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401611 1.384208 0.000000 29 C 2.819032 2.426254 1.383715 0.000000 30 C 2.439832 2.785400 2.380334 1.389170 0.000000 31 C 1.392020 2.375724 2.716025 2.388274 1.381735 32 H 5.611116 5.565251 6.393885 7.183435 7.219664 33 H 3.042966 3.466570 3.852152 3.895842 3.512945 34 H 3.200687 3.615426 4.999243 5.878869 5.635967 35 H 2.748376 4.026701 4.977709 5.028586 4.074100 36 H 7.296532 8.323337 9.605114 10.016863 9.187269 37 H 8.319972 9.150077 10.514253 11.136868 10.472882 38 H 10.033043 10.637702 12.021287 12.827352 12.339089 39 H 8.129831 8.197072 9.492935 10.610334 10.566095 40 H 5.882981 6.142932 7.492073 8.486334 8.306333 41 H 2.144379 1.081202 2.145032 3.400280 3.866459 42 H 3.901647 3.398306 2.140399 1.082984 2.165461 43 H 3.404180 3.867985 3.379516 2.166304 1.083303 44 H 2.716055 3.950448 4.873404 4.922818 3.996035 45 H 3.453893 4.477316 5.691406 6.104934 5.400408 46 H 3.319603 3.663832 4.763868 5.475708 5.252331 47 H 4.012916 4.735750 5.661676 5.993438 5.440215 48 H 2.672699 3.195766 3.950304 4.277235 3.897000 31 32 33 34 35 31 C 0.000000 32 H 6.483981 0.000000 33 H 3.058223 4.158279 0.000000 34 H 4.434136 4.813974 4.817090 0.000000 35 H 2.805558 7.113597 4.799853 3.531302 0.000000 36 H 7.828624 8.693473 8.580092 5.281806 5.211906 37 H 9.094861 8.248021 9.229848 5.663516 6.806576 38 H 10.988965 8.917908 10.804056 7.026619 8.930637 39 H 9.408927 7.055011 9.295027 4.979517 8.067614 40 H 7.100345 6.208690 7.414239 2.736307 5.613600 41 H 3.363486 5.185945 4.004873 3.177864 4.516085 42 H 3.384169 7.961113 4.658248 6.930615 6.036829 43 H 2.129963 8.021437 4.066694 6.552382 4.538948 44 H 2.769691 5.161925 2.730961 3.613370 2.597064 45 H 4.082186 4.579245 3.808935 2.518579 3.043902 46 H 4.256949 7.273100 6.134930 2.689302 3.057135 47 H 4.448046 8.510504 6.798487 3.946031 2.525980 48 H 3.098820 7.810739 5.670235 3.788990 2.475719 36 37 38 39 40 36 H 0.000000 37 H 2.316796 0.000000 38 H 4.714145 2.460142 0.000000 39 H 6.282361 4.948546 4.291526 0.000000 40 H 4.739697 4.288339 4.949283 2.474892 0.000000 41 H 8.239623 8.838581 10.122406 7.368122 5.472618 42 H 11.080189 12.219745 13.899483 11.591469 9.509848 43 H 9.681033 11.097848 13.068758 11.517377 9.215332 44 H 6.043414 7.052911 8.982996 8.205820 6.032119 45 H 4.831196 5.465592 7.258882 6.561058 4.500066 46 H 5.805993 6.889825 8.470817 6.395710 4.056878 47 H 5.370565 6.979147 8.883947 7.560655 5.167490 48 H 6.700177 8.116108 9.932240 8.098451 5.710700 41 42 43 44 45 41 H 0.000000 42 H 4.279981 0.000000 43 H 4.949126 2.532339 0.000000 44 H 4.441399 5.919296 4.469324 0.000000 45 H 4.560399 7.160291 6.041282 1.774007 0.000000 46 H 3.499835 6.437067 6.087651 4.752860 4.375512 47 H 4.900895 6.914331 6.022230 4.939801 4.826430 48 H 3.547644 5.178876 4.598659 4.434796 4.737004 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771026 1.771516 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338069 0.0735391 0.0655819 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1246717761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0835657169 Hartrees. 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-44707.chk" B after Tr= 0.000169 0.000014 -0.000049 Rot= 1.000000 -0.000001 0.000002 -0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.86D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003191 0.000000882 -0.000001115 2 9 -0.000001246 -0.000000313 0.000000000 3 9 -0.000000733 0.000000075 0.000000252 4 8 -0.000003082 -0.000004411 0.000007661 5 7 -0.000003921 -0.000004992 0.000008452 6 7 -0.000002961 -0.000002214 -0.000007545 7 7 0.000004113 -0.000002641 0.000003967 8 7 0.000004539 0.000001302 -0.000002393 9 7 0.000000219 -0.000000986 -0.000000103 10 6 0.000002166 0.000007674 -0.000001201 11 6 0.000002678 0.000000340 -0.000000641 12 6 0.000000989 -0.000000490 0.000002201 13 6 -0.000001699 0.000002736 -0.000001496 14 6 0.000002109 0.000003087 -0.000001090 15 6 0.000001792 0.000001502 0.000000361 16 6 -0.000003209 -0.000001640 -0.000000748 17 6 -0.000003074 0.000000397 0.000001065 18 6 0.000001521 -0.000001828 -0.000000909 19 6 -0.000007361 0.000006223 -0.000004670 20 6 -0.000001837 -0.000000657 0.000001476 21 6 -0.000000389 -0.000001306 0.000000642 22 6 0.000005413 -0.000003738 -0.000001794 23 6 0.000000665 -0.000001498 0.000001895 24 6 0.000000770 -0.000000300 0.000006257 25 6 0.000002165 0.000000300 -0.000000762 26 6 0.000000039 -0.000001833 0.000001182 27 6 0.000001660 -0.000000050 -0.000001094 28 6 0.000001601 0.000000660 0.000000817 29 6 0.000001094 -0.000000159 -0.000001071 30 6 -0.000000199 0.000001554 -0.000001580 31 6 -0.000000103 -0.000000417 0.000000435 32 1 -0.000002733 0.000000166 -0.000000213 33 1 -0.000001802 0.000000164 -0.000002899 34 1 0.000001571 0.000000122 -0.000000250 35 1 -0.000000746 -0.000001124 -0.000000326 36 1 0.000000011 -0.000000423 0.000000020 37 1 -0.000000120 0.000000413 -0.000000589 38 1 -0.000000095 0.000000805 -0.000001927 39 1 -0.000001434 0.000000344 -0.000000173 40 1 0.000000009 0.000000456 -0.000001136 41 1 -0.000000828 0.000000766 -0.000000942 42 1 0.000000046 0.000000087 0.000000144 43 1 -0.000000194 0.000000102 -0.000000208 44 1 -0.000002063 0.000000426 0.000000781 45 1 0.000000324 0.000000592 0.000000033 46 1 0.000000474 -0.000000184 -0.000000026 47 1 0.000000119 -0.000000203 -0.000000128 48 1 0.000000552 0.000000234 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008452 RMS 0.000002325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009744 RMS 0.000001735 Search for a local minimum. Step number 85 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 DE= 2.15D-09 DEPred=-2.79D-11 R=-7.69D+01 Trust test=-7.69D+01 RLast= 5.91D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 1 1 0 ITU= 1 1 0 0 0 Eigenvalues --- 0.00061 0.00218 0.00288 0.00327 0.00412 Eigenvalues --- 0.00741 0.00804 0.01037 0.01507 0.01566 Eigenvalues --- 0.01671 0.01826 0.01877 0.01898 0.01996 Eigenvalues --- 0.02057 0.02130 0.02158 0.02175 0.02205 Eigenvalues --- 0.02214 0.02239 0.02247 0.02259 0.02263 Eigenvalues --- 0.02295 0.02304 0.02350 0.02396 0.02447 Eigenvalues --- 0.02687 0.03074 0.03735 0.04258 0.04521 Eigenvalues --- 0.05013 0.05144 0.05287 0.05380 0.05527 Eigenvalues --- 0.05709 0.05964 0.06093 0.06479 0.06786 Eigenvalues --- 0.07504 0.07985 0.08197 0.09578 0.11874 Eigenvalues --- 0.13034 0.14313 0.14921 0.15057 0.15445 Eigenvalues --- 0.15543 0.15757 0.15919 0.15932 0.15981 Eigenvalues --- 0.15999 0.16037 0.16044 0.16511 0.17688 Eigenvalues --- 0.17881 0.18263 0.19677 0.20361 0.20533 Eigenvalues --- 0.21477 0.22049 0.22507 0.22888 0.22972 Eigenvalues --- 0.23386 0.23548 0.23908 0.24261 0.24556 Eigenvalues --- 0.24679 0.24994 0.25040 0.25510 0.26186 Eigenvalues --- 0.26706 0.27689 0.28708 0.30252 0.30654 Eigenvalues --- 0.31485 0.32409 0.32844 0.33899 0.34542 Eigenvalues --- 0.34633 0.34731 0.34822 0.35206 0.35299 Eigenvalues --- 0.35509 0.35574 0.35603 0.35635 0.35750 Eigenvalues --- 0.35894 0.36040 0.36108 0.36532 0.37280 Eigenvalues --- 0.38503 0.38998 0.39477 0.40984 0.42352 Eigenvalues --- 0.43329 0.43787 0.44360 0.44950 0.45555 Eigenvalues --- 0.45971 0.46172 0.47286 0.47575 0.47637 Eigenvalues --- 0.47951 0.48758 0.49677 0.50697 0.51623 Eigenvalues --- 0.52092 0.52468 0.53199 0.55477 0.56761 Eigenvalues --- 0.63464 0.65411 1.30551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.48995391D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22795 0.77205 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012874 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 3.28313 -0.00000 -0.00001 -0.00000 -0.00002 3.28312 R2 3.25236 0.00000 -0.00000 0.00000 -0.00000 3.25236 R3 2.56799 0.00000 0.00000 -0.00000 -0.00000 2.56799 R4 2.53437 -0.00000 -0.00000 0.00000 -0.00000 2.53437 R5 2.65094 0.00000 0.00000 -0.00000 0.00000 2.65095 R6 1.84004 -0.00000 -0.00000 -0.00000 -0.00000 1.84004 R7 2.55416 -0.00001 -0.00001 -0.00000 -0.00001 2.55414 R8 2.54569 0.00000 0.00001 -0.00000 0.00001 2.54570 R9 2.72666 -0.00000 -0.00000 0.00000 0.00000 2.72666 R10 2.48936 0.00000 0.00000 0.00000 0.00001 2.48936 R11 2.56828 -0.00001 -0.00001 0.00000 -0.00001 2.56827 R12 2.48546 0.00000 0.00000 0.00000 0.00000 2.48546 R13 2.45420 0.00000 0.00000 -0.00000 0.00000 2.45421 R14 2.60921 0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 -0.00000 -0.00001 0.00000 -0.00000 2.04181 R17 2.04205 0.00000 0.00001 -0.00000 0.00000 2.04205 R18 2.93059 -0.00000 -0.00000 0.00000 -0.00000 2.93059 R19 2.06057 0.00000 0.00000 -0.00000 0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 0.00000 -0.00000 2.05881 R21 2.95059 -0.00001 -0.00001 -0.00000 -0.00002 2.95057 R22 2.87829 0.00000 -0.00000 0.00000 0.00000 2.87829 R23 2.89798 -0.00000 -0.00000 0.00000 0.00000 2.89798 R24 2.84359 -0.00000 -0.00000 -0.00000 -0.00001 2.84359 R25 2.06386 0.00000 -0.00000 -0.00000 -0.00000 2.06385 R26 2.06136 0.00000 -0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 0.00000 0.00000 -0.00000 0.00000 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 0.00000 0.00000 0.00000 0.00001 2.57710 R30 2.03926 0.00000 -0.00000 0.00000 0.00000 2.03926 R31 2.78286 -0.00000 -0.00000 0.00000 0.00000 2.78286 R32 2.71123 -0.00001 -0.00002 -0.00000 -0.00002 2.71121 R33 2.64195 -0.00000 -0.00000 0.00000 -0.00000 2.64195 R34 2.64076 0.00000 0.00000 -0.00000 0.00000 2.64076 R35 2.61441 -0.00000 -0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 -0.00000 -0.00000 0.00000 0.00000 2.04903 R37 2.64088 -0.00001 -0.00001 -0.00000 -0.00001 2.64086 R38 2.04822 -0.00000 -0.00000 0.00000 -0.00000 2.04821 R39 2.63930 -0.00000 -0.00001 -0.00000 -0.00001 2.63929 R40 2.61616 0.00000 0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 -0.00000 -0.00000 -0.00000 -0.00000 2.04824 R42 2.04644 0.00000 0.00000 -0.00000 0.00000 2.04644 R43 2.62958 0.00000 0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 0.00000 0.00000 -0.00000 0.00000 2.63054 R45 2.61577 0.00000 -0.00000 0.00000 0.00000 2.61577 R46 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 0.00000 -0.00000 0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 0.00000 0.00000 2.04654 R50 2.61110 0.00000 0.00000 -0.00000 0.00000 2.61110 R51 2.04715 0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 0.00000 0.00000 0.00000 0.00000 1.55983 A2 1.87128 0.00000 0.00001 -0.00000 0.00001 1.87129 A3 1.91140 -0.00000 -0.00001 -0.00000 -0.00001 1.91139 A4 2.10248 0.00000 0.00000 -0.00000 -0.00000 2.10248 A5 2.26615 0.00000 0.00000 0.00000 0.00000 2.26616 A6 1.78735 0.00000 0.00001 0.00000 0.00001 1.78736 A7 1.78766 -0.00000 0.00000 0.00000 0.00000 1.78766 A8 1.96260 -0.00000 -0.00000 0.00000 -0.00000 1.96260 A9 2.00995 0.00000 -0.00000 -0.00000 -0.00000 2.00995 A10 2.12366 -0.00000 -0.00001 0.00000 -0.00000 2.12365 A11 2.14956 0.00000 0.00001 0.00000 0.00001 2.14956 A12 1.92836 0.00000 -0.00000 0.00000 -0.00000 1.92835 A13 2.14303 -0.00000 -0.00000 0.00000 -0.00000 2.14303 A14 2.21180 0.00000 0.00000 -0.00000 0.00000 2.21180 A15 1.95293 -0.00001 -0.00001 -0.00001 -0.00002 1.95291 A16 1.91092 0.00000 0.00001 0.00001 0.00002 1.91093 A17 1.85399 0.00000 -0.00001 -0.00000 -0.00001 1.85398 A18 1.92478 0.00000 0.00001 0.00000 0.00001 1.92479 A19 1.91805 0.00000 0.00000 0.00000 0.00000 1.91806 A20 1.90136 -0.00000 -0.00000 0.00000 -0.00000 1.90136 A21 1.91808 -0.00000 -0.00001 -0.00001 -0.00002 1.91806 A22 1.92544 -0.00000 -0.00001 -0.00001 -0.00002 1.92542 A23 1.86600 0.00000 0.00001 0.00001 0.00002 1.86602 A24 1.91939 0.00000 0.00001 0.00000 0.00001 1.91940 A25 1.90636 -0.00000 0.00001 0.00000 0.00001 1.90637 A26 1.92783 -0.00000 -0.00001 0.00000 -0.00001 1.92783 A27 1.93839 -0.00000 -0.00001 0.00000 -0.00001 1.93838 A28 1.92830 -0.00000 -0.00001 -0.00001 -0.00002 1.92828 A29 1.88521 0.00000 0.00002 0.00000 0.00002 1.88523 A30 1.91051 0.00000 -0.00000 -0.00001 -0.00001 1.91050 A31 1.90815 -0.00000 -0.00000 0.00000 0.00000 1.90815 A32 1.89247 0.00000 0.00001 0.00000 0.00001 1.89248 A33 1.91398 0.00000 0.00000 -0.00000 -0.00000 1.91398 A34 1.93145 -0.00000 -0.00000 0.00000 0.00000 1.93145 A35 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A36 1.90150 0.00000 -0.00000 -0.00000 -0.00000 1.90149 A37 1.89358 0.00000 0.00000 -0.00000 0.00000 1.89358 A38 1.89263 0.00000 -0.00000 -0.00000 -0.00000 1.89263 A39 1.98376 0.00000 0.00000 0.00000 0.00000 1.98376 A40 2.13779 0.00000 0.00001 -0.00000 0.00000 2.13779 A41 2.16149 -0.00001 -0.00001 0.00000 -0.00001 2.16149 A42 1.92862 -0.00000 -0.00000 0.00000 -0.00000 1.92862 A43 2.11514 0.00000 0.00000 -0.00000 -0.00000 2.11514 A44 2.23918 0.00000 0.00000 0.00000 0.00000 2.23918 A45 1.98988 0.00000 -0.00000 -0.00000 -0.00000 1.98987 A46 2.08303 -0.00000 -0.00000 0.00000 -0.00000 2.08302 A47 2.21022 0.00000 0.00001 0.00000 0.00001 2.21023 A48 2.11537 -0.00000 0.00000 -0.00000 -0.00000 2.11537 A49 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A50 2.07588 -0.00000 -0.00000 -0.00000 -0.00000 2.07588 A51 2.10804 -0.00000 -0.00000 0.00000 -0.00000 2.10804 A52 2.09622 -0.00000 0.00000 0.00000 0.00000 2.09622 A53 2.07874 0.00000 0.00000 -0.00000 -0.00000 2.07874 A54 2.09142 0.00000 0.00000 -0.00000 0.00000 2.09142 A55 2.10214 -0.00000 -0.00001 -0.00000 -0.00001 2.10213 A56 2.08959 0.00000 0.00000 0.00000 0.00000 2.08960 A57 2.09402 -0.00000 -0.00000 -0.00000 -0.00001 2.09402 A58 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09751 A59 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A60 2.09290 -0.00000 0.00000 0.00000 0.00000 2.09290 A61 2.08973 0.00000 0.00001 -0.00000 0.00001 2.08973 A62 2.10056 -0.00000 -0.00001 -0.00000 -0.00001 2.10055 A63 2.10640 -0.00000 -0.00000 -0.00000 -0.00000 2.10640 A64 2.08099 0.00000 -0.00000 0.00000 0.00000 2.08100 A65 2.09577 0.00000 0.00000 -0.00000 0.00000 2.09578 A66 2.10507 0.00000 0.00001 0.00000 0.00001 2.10508 A67 2.13235 -0.00000 -0.00000 -0.00000 -0.00001 2.13234 A68 2.04530 -0.00000 -0.00000 0.00000 -0.00000 2.04530 A69 2.09118 0.00000 0.00000 -0.00000 0.00000 2.09118 A70 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10194 -0.00000 -0.00000 -0.00000 -0.00000 2.10194 A72 2.07174 -0.00000 0.00000 0.00000 0.00000 2.07174 A73 2.07411 -0.00000 -0.00000 -0.00000 -0.00000 2.07411 A74 2.13734 0.00000 0.00000 -0.00000 0.00000 2.13734 A75 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 A76 2.09257 0.00000 0.00000 -0.00000 0.00000 2.09257 A77 2.12621 -0.00000 -0.00000 0.00000 -0.00000 2.12621 A78 2.07805 -0.00000 -0.00000 0.00000 -0.00000 2.07805 A79 2.12718 0.00000 0.00000 -0.00000 0.00000 2.12719 A80 2.07795 0.00000 -0.00000 0.00000 0.00000 2.07795 A81 2.07980 0.00000 -0.00000 0.00000 -0.00000 2.07980 A82 2.05327 -0.00000 -0.00000 -0.00000 -0.00000 2.05327 A83 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A84 3.13949 0.00000 0.00001 -0.00001 0.00000 3.13949 A85 3.14451 0.00000 0.00002 0.00001 0.00002 3.14453 D1 -0.00087 -0.00000 -0.00001 -0.00001 -0.00002 -0.00089 D2 3.12331 -0.00000 0.00001 -0.00001 0.00000 3.12332 D3 0.00785 0.00000 0.00000 0.00001 0.00002 0.00787 D4 -3.11157 -0.00000 -0.00001 -0.00000 -0.00001 -3.11157 D5 1.15824 -0.00000 0.00003 -0.00003 0.00000 1.15824 D6 -0.96105 -0.00000 0.00003 -0.00002 0.00001 -0.96104 D7 -3.05792 0.00000 0.00005 -0.00002 0.00002 -3.05790 D8 0.00893 0.00000 0.00003 0.00002 0.00005 0.00898 D9 3.07335 0.00000 0.00000 -0.00003 -0.00003 3.07332 D10 -0.01109 -0.00000 -0.00002 -0.00001 -0.00004 -0.01112 D11 3.13159 -0.00000 -0.00003 -0.00001 -0.00005 3.13155 D12 -3.06602 -0.00000 0.00001 0.00004 0.00005 -3.06598 D13 0.07666 -0.00000 -0.00000 0.00004 0.00004 0.07669 D14 -1.59043 -0.00000 -0.00006 -0.00003 -0.00008 -1.59051 D15 2.55330 0.00000 -0.00007 -0.00003 -0.00009 2.55321 D16 0.50275 0.00000 -0.00007 -0.00003 -0.00010 0.50265 D17 1.45638 -0.00000 -0.00009 -0.00009 -0.00018 1.45621 D18 -0.68307 -0.00000 -0.00010 -0.00009 -0.00019 -0.68326 D19 -2.73362 -0.00000 -0.00010 -0.00009 -0.00019 -2.73381 D20 -0.00426 -0.00000 -0.00003 -0.00001 -0.00004 -0.00430 D21 3.13075 -0.00000 -0.00001 -0.00001 -0.00002 3.13073 D22 -0.00210 0.00000 0.00002 0.00001 0.00002 -0.00208 D23 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D24 0.00780 -0.00000 0.00000 0.00001 0.00001 0.00781 D25 -3.13493 0.00000 0.00002 0.00000 0.00002 -3.13491 D26 -0.00638 0.00000 0.00001 0.00001 0.00002 -0.00636 D27 -3.13029 0.00000 -0.00001 0.00001 -0.00000 -3.13029 D28 0.01279 -0.00000 -0.00001 0.00000 -0.00001 0.01278 D29 -3.13991 0.00000 0.00002 0.00000 0.00002 -3.13989 D30 0.88821 0.00000 0.00006 -0.00001 0.00005 0.88827 D31 3.01112 -0.00000 0.00005 -0.00002 0.00002 3.01114 D32 -1.15374 -0.00000 0.00005 -0.00002 0.00003 -1.15370 D33 3.01975 0.00000 0.00007 -0.00001 0.00007 3.01982 D34 -1.14053 -0.00000 0.00006 -0.00002 0.00004 -1.14049 D35 0.97780 -0.00000 0.00006 -0.00001 0.00005 0.97785 D36 -1.16702 0.00000 0.00008 -0.00001 0.00007 -1.16695 D37 0.95588 0.00000 0.00006 -0.00002 0.00004 0.95593 D38 3.07421 -0.00000 0.00006 -0.00001 0.00005 3.07426 D39 -1.01741 -0.00000 -0.00002 -0.00003 -0.00005 -1.01746 D40 1.10613 -0.00000 -0.00003 -0.00005 -0.00008 1.10606 D41 -3.10973 -0.00000 -0.00002 -0.00004 -0.00006 -3.10979 D42 -3.13592 0.00000 -0.00000 -0.00002 -0.00003 -3.13594 D43 -1.01238 -0.00000 -0.00002 -0.00003 -0.00005 -1.01243 D44 1.05494 0.00000 -0.00001 -0.00003 -0.00004 1.05491 D45 1.04183 -0.00000 -0.00002 -0.00003 -0.00005 1.04179 D46 -3.11781 -0.00000 -0.00003 -0.00004 -0.00007 -3.11788 D47 -1.05049 -0.00000 -0.00002 -0.00004 -0.00006 -1.05055 D48 -0.03146 -0.00000 0.00000 -0.00002 -0.00002 -0.03148 D49 -3.13954 -0.00000 -0.00001 -0.00001 -0.00002 -3.13955 D50 2.04318 -0.00000 0.00001 -0.00002 -0.00002 2.04316 D51 -1.06489 -0.00000 -0.00000 -0.00001 -0.00002 -1.06491 D52 -2.12680 0.00000 0.00002 -0.00002 0.00000 -2.12680 D53 1.04831 0.00000 0.00001 -0.00001 0.00000 1.04831 D54 0.99091 -0.00000 -0.00000 -0.00001 -0.00001 0.99090 D55 3.08910 -0.00000 -0.00000 -0.00001 -0.00001 3.08909 D56 -1.09655 -0.00000 -0.00000 -0.00001 -0.00001 -1.09656 D57 -1.14299 0.00000 0.00002 0.00000 0.00002 -1.14297 D58 0.95520 0.00000 0.00002 0.00000 0.00002 0.95522 D59 3.05273 0.00000 0.00002 0.00000 0.00002 3.05275 D60 3.06952 -0.00000 0.00001 -0.00000 0.00001 3.06954 D61 -1.11547 -0.00000 0.00001 -0.00000 0.00001 -1.11546 D62 0.98206 -0.00000 0.00001 0.00000 0.00001 0.98207 D63 2.39227 0.00000 -0.00006 0.00007 0.00001 2.39228 D64 -0.76853 0.00000 -0.00003 0.00007 0.00004 -0.76849 D65 -1.75099 -0.00000 -0.00008 0.00006 -0.00001 -1.75101 D66 1.37140 -0.00000 -0.00005 0.00006 0.00001 1.37141 D67 0.32938 -0.00000 -0.00008 0.00007 -0.00001 0.32937 D68 -2.83141 0.00000 -0.00005 0.00007 0.00002 -2.83139 D69 -0.01316 -0.00000 0.00000 -0.00001 -0.00001 -0.01317 D70 3.14049 -0.00000 -0.00003 -0.00001 -0.00004 3.14045 D71 3.10426 0.00000 0.00001 0.00001 0.00002 3.10428 D72 -0.02527 -0.00000 -0.00002 0.00000 -0.00001 -0.02528 D73 2.85354 -0.00000 0.00011 -0.00001 0.00010 2.85364 D74 -0.28905 0.00000 0.00014 -0.00001 0.00013 -0.28892 D75 -0.30069 0.00000 0.00015 -0.00001 0.00014 -0.30056 D76 2.83990 0.00000 0.00017 -0.00001 0.00016 2.84006 D77 3.12807 0.00000 0.00003 -0.00000 0.00003 3.12810 D78 -0.03435 0.00000 0.00002 -0.00000 0.00002 -0.03433 D79 -0.01254 0.00000 0.00001 -0.00000 0.00001 -0.01253 D80 3.10823 -0.00000 -0.00001 0.00000 -0.00001 3.10822 D81 -3.13125 -0.00000 -0.00003 0.00000 -0.00003 -3.13128 D82 0.00518 -0.00000 -0.00003 0.00000 -0.00002 0.00516 D83 0.00937 -0.00000 -0.00001 0.00000 -0.00000 0.00936 D84 -3.13739 0.00000 -0.00000 0.00000 0.00000 -3.13738 D85 0.00667 0.00000 -0.00000 0.00000 -0.00000 0.00666 D86 3.13848 -0.00000 -0.00002 0.00000 -0.00002 3.13846 D87 -3.11431 0.00000 0.00001 -0.00000 0.00001 -3.11430 D88 0.01750 0.00000 -0.00000 0.00000 -0.00000 0.01750 D89 3.14113 -0.00000 -0.00001 0.00000 -0.00001 3.14112 D90 0.00251 -0.00000 -0.00000 0.00000 -0.00000 0.00251 D91 0.00925 0.00000 0.00000 -0.00000 0.00000 0.00926 D92 -3.12937 0.00000 0.00001 -0.00000 0.00001 -3.12936 D93 3.13894 0.00000 0.00001 -0.00000 0.00001 3.13895 D94 -0.00108 0.00000 0.00002 -0.00000 0.00001 -0.00107 D95 -0.00563 0.00000 0.00001 -0.00000 0.00001 -0.00563 D96 3.13754 0.00000 0.00001 -0.00000 0.00001 3.13754 D97 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D98 -3.13677 -0.00000 -0.00001 -0.00000 -0.00001 -3.13678 D99 3.13962 -0.00000 -0.00000 0.00000 -0.00000 3.13962 D100 0.00323 -0.00000 -0.00001 -0.00000 -0.00001 0.00323 D101 -3.11103 -0.00000 -0.00000 0.00001 0.00001 -3.11102 D102 0.01924 0.00000 0.00000 0.00000 0.00001 0.01925 D103 -0.00133 0.00000 0.00000 0.00000 0.00001 -0.00133 D104 3.12894 0.00000 0.00001 -0.00001 0.00001 3.12894 D105 -0.02424 -0.00000 -0.00000 -0.00001 -0.00001 -0.02425 D106 3.10848 0.00000 -0.00000 -0.00001 -0.00001 3.10847 D107 -3.13340 -0.00000 -0.00001 0.00000 -0.00001 -3.13341 D108 -0.00069 -0.00000 -0.00001 0.00001 -0.00001 -0.00069 D109 -3.14080 0.00000 0.00001 -0.00001 0.00001 -3.14080 D110 0.00246 -0.00000 0.00000 -0.00001 -0.00000 0.00246 D111 0.01219 0.00000 0.00001 0.00000 0.00001 0.01220 D112 -3.12773 -0.00000 -0.00001 0.00000 -0.00000 -3.12773 D113 -3.14140 -0.00000 -0.00001 0.00000 -0.00001 -3.14141 D114 -0.00176 -0.00000 -0.00001 0.00000 -0.00001 -0.00177 D115 -0.00148 0.00000 -0.00000 0.00000 0.00000 -0.00148 D116 3.13816 0.00000 0.00000 0.00000 0.00001 3.13816 D117 -0.00054 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D118 3.14122 0.00000 0.00001 -0.00000 0.00000 3.14122 D119 -3.14014 -0.00000 -0.00001 0.00000 -0.00001 -3.14015 D120 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D121 3.13448 0.00000 0.00001 -0.00000 0.00001 3.13449 D122 0.00164 0.00000 0.00001 -0.00001 0.00000 0.00165 D123 -0.00727 0.00000 0.00000 0.00000 0.00000 -0.00727 D124 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000677 0.000006 NO RMS Displacement 0.000129 0.000004 NO Predicted change in Energy=-2.188787D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003775 7.876213 6.630979 2 9 0 -2.037068 10.798951 2.859975 3 9 0 2.342107 9.517199 -0.057462 4 8 0 1.068400 8.394035 4.422449 5 7 0 1.132489 11.116121 5.112624 6 7 0 2.111592 10.809729 5.992561 7 7 0 2.806403 12.409927 4.556812 8 7 0 -0.505571 7.375485 6.475017 9 7 0 3.789987 4.382733 12.017817 10 6 0 3.088066 11.611629 5.620041 11 6 0 1.571702 12.064827 4.263040 12 6 0 -0.112571 10.386953 5.120479 13 6 0 -0.073922 9.166383 4.164604 14 6 0 -1.363331 8.304982 4.347103 15 6 0 -1.347245 7.085114 3.417901 16 6 0 -1.492539 7.846369 5.774440 17 6 0 -2.215695 7.206175 8.006508 18 6 0 -0.890181 7.012993 7.750598 19 6 0 3.003337 4.831914 11.298680 20 6 0 0.112440 6.461187 8.677358 21 6 0 -0.129312 6.399385 10.052968 22 6 0 0.812335 5.864660 10.914014 23 6 0 2.024320 5.386552 10.408574 24 6 0 2.280261 5.453618 9.037210 25 6 0 1.330412 5.987007 8.182876 26 6 0 0.038744 9.658141 2.727458 27 6 0 1.155000 9.346427 1.957320 28 6 0 1.257139 9.832228 0.665191 29 6 0 0.283182 10.631470 0.093101 30 6 0 -0.835671 10.950809 0.852039 31 6 0 -0.934613 10.461778 2.140548 32 1 0 4.037289 11.627487 6.135947 33 1 0 0.962408 12.462192 3.463931 34 1 0 0.964523 8.014228 5.312990 35 1 0 -2.224939 8.931445 4.106366 36 1 0 -2.763574 6.975009 8.907018 37 1 0 -1.054931 6.790250 10.460598 38 1 0 0.620385 5.822109 11.979900 39 1 0 3.222410 5.085729 8.647585 40 1 0 1.524246 6.036212 7.118570 41 1 0 1.941984 8.734735 2.376228 42 1 0 0.407228 10.991434 -0.920749 43 1 0 -1.632936 11.572196 0.462434 44 1 0 -0.928063 11.056604 4.845659 45 1 0 -0.261734 10.050311 6.145844 46 1 0 -0.449620 6.493860 3.603869 47 1 0 -2.225847 6.459144 3.588388 48 1 0 -1.344612 7.399071 2.372562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867997 0.000000 3 F 8.718173 5.415857 0.000000 4 O 4.661368 4.227160 4.790974 0.000000 5 N 5.469103 3.901425 5.545225 2.808950 0.000000 6 N 5.931279 5.198518 6.190844 3.064160 1.351594 7 N 7.656037 5.379007 5.465800 4.377910 2.187430 8 N 2.552661 5.209044 7.441069 2.779904 4.304848 9 N 9.347601 12.609064 13.201192 9.010394 10.004124 10 C 7.217053 5.877534 6.097305 3.983238 2.080211 11 C 6.639776 4.073605 5.074512 3.708563 1.347125 12 C 4.116368 2.997217 5.795946 2.419434 1.442887 13 C 4.041236 2.867277 4.877101 1.402821 2.481057 14 C 2.844466 2.980831 5.882171 2.434527 3.836357 15 C 3.700513 3.818340 5.621788 2.925360 5.026946 16 C 1.737350 4.184299 7.176856 2.947240 4.245003 17 C 1.721076 6.279072 9.546832 5.004175 5.905300 18 C 2.542829 6.290232 8.813883 4.101206 5.280696 19 C 8.193936 11.498824 12.302483 7.982183 9.014356 20 C 3.987577 7.568258 9.518808 4.770117 5.951154 21 C 4.706758 8.644933 10.865058 6.092282 6.945987 22 C 6.078934 9.865793 11.664242 6.971637 7.831760 23 C 6.763903 10.137568 11.256160 6.767010 7.853050 24 C 6.291260 9.239597 9.961405 5.604523 6.984532 25 C 4.976210 7.926412 9.021583 4.472499 5.981089 26 C 5.260196 2.372342 3.616784 2.351839 3.001833 27 C 6.426510 3.621314 2.344725 2.644128 3.617771 28 C 7.587622 4.074731 1.341128 4.027531 4.630721 29 C 7.819167 3.614858 2.345941 4.936186 5.113885 30 C 6.895648 2.344829 3.602874 4.786481 4.696123 31 C 5.579476 1.358922 4.057138 3.673512 3.678901 32 H 7.993354 6.950992 6.759089 4.712281 3.121946 33 H 6.840468 3.482527 4.793408 4.180896 2.135187 34 H 4.183722 4.772998 5.744425 0.973708 3.112892 35 H 2.844956 2.253079 6.207937 3.351835 4.130095 36 H 2.459719 7.191458 10.625094 6.067044 6.835608 37 H 4.432076 8.648916 11.384451 6.598478 7.217949 38 H 6.779737 10.723994 12.708899 7.995661 8.686097 39 H 7.114695 9.685012 9.807687 5.782424 7.295844 40 H 4.911855 7.314525 8.017581 3.610567 5.475652 41 H 6.580311 4.508642 2.587508 2.250832 3.716738 42 H 8.852578 4.506163 2.581160 5.977741 6.078087 43 H 7.320548 2.551359 4.504916 5.751490 5.429535 44 H 4.196526 2.288934 6.091336 3.354734 2.078627 45 H 3.532824 3.809095 6.748719 2.735434 2.036505 46 H 4.194997 4.648352 5.508146 2.566149 5.113189 47 H 3.445376 4.404560 6.596221 3.910438 5.940467 48 H 4.595063 3.503748 4.897283 3.318828 5.240270 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344691 6.324104 0.000000 9 N 8.968110 11.003176 7.624370 0.000000 10 C 1.317314 1.359069 5.620509 9.678904 0.000000 11 C 2.204087 1.315250 5.585503 11.138759 2.084754 12 C 2.426143 3.595908 3.325382 9.942530 3.463159 13 C 3.289146 4.355534 2.954937 9.974270 4.253903 14 C 4.588722 5.855018 2.475426 10.038953 5.689395 15 C 5.697823 6.848616 3.184132 10.375577 6.709004 16 C 4.671064 6.386672 1.298710 8.881533 5.931523 17 C 5.980551 8.012547 2.301881 7.754395 7.296103 18 C 5.149421 7.279553 1.380735 6.857945 6.443072 19 C 8.042660 10.144844 6.484590 1.156607 8.844131 20 C 5.487673 7.721648 2.463368 5.385442 6.687944 21 C 6.399976 8.657527 3.727744 4.825808 7.561075 22 C 7.096652 9.339745 4.870745 3.504412 8.138351 23 C 6.994257 9.175106 5.082230 2.591312 7.925477 24 C 6.163299 8.291021 4.244910 3.508574 7.088772 25 C 5.354098 7.522021 2.866267 4.830112 6.426029 26 C 4.035313 4.310313 4.421651 11.323097 4.634815 27 C 4.397669 4.343907 5.201125 11.523673 4.720531 28 C 5.483290 4.918279 6.549566 12.845016 5.573966 29 C 6.178874 5.427179 7.207803 13.911982 6.274962 30 C 5.927160 5.396209 6.671566 13.755397 6.210172 31 C 4.923255 4.860948 5.338250 12.523462 5.441597 32 H 2.097045 2.149643 6.231538 9.335095 1.080480 33 H 3.231907 2.144163 6.090664 12.101315 3.144946 34 H 3.097161 4.825609 1.979767 8.131772 4.188676 35 H 5.088338 6.133281 3.314777 10.929830 6.140245 36 H 6.853202 8.915563 3.342691 7.703644 8.157460 37 H 6.793116 9.019167 4.065606 5.629769 7.990063 38 H 7.933995 10.162690 5.829622 3.481325 8.947391 39 H 6.406813 8.399487 4.884759 3.489242 7.195238 40 H 4.939568 6.987902 2.515545 5.645370 5.981337 41 H 4.172796 4.359954 4.963684 10.738496 4.484679 42 H 7.122621 6.145880 8.282853 14.917255 7.096018 43 H 6.721990 6.097004 7.418523 14.650029 6.992161 44 H 3.258195 3.982606 4.047709 10.873840 4.127591 45 H 2.496575 4.184050 2.706013 9.111419 3.733007 46 H 5.558091 6.819797 3.003978 9.655344 6.540010 47 H 6.597046 7.853229 3.483053 10.562056 7.675506 48 H 6.056594 6.863713 4.187444 11.335491 6.923901 11 12 13 14 15 11 C 0.000000 12 C 2.527299 0.000000 13 C 3.334478 1.550800 0.000000 14 C 4.770526 2.548943 1.561375 0.000000 15 C 5.833700 3.914758 2.551587 1.533543 0.000000 16 C 5.428563 2.964210 2.519223 1.504762 2.480705 17 C 7.208636 4.782221 4.815583 3.914734 4.671636 18 C 6.613997 4.348081 4.261774 3.671087 4.357335 19 C 10.191411 8.873416 8.896752 8.913720 9.279610 20 C 7.281239 5.302232 5.264767 4.932402 5.493802 21 C 8.277316 6.342746 6.506319 6.140928 6.780687 22 C 9.124373 7.407539 7.565802 7.335735 7.895886 23 C 9.086903 7.585134 7.594531 7.532253 7.944940 24 C 8.185527 6.738265 6.562705 6.588106 6.884564 25 C 7.236245 5.551576 5.312918 5.228997 5.575005 26 C 3.240388 2.506115 1.523124 2.533792 3.003022 27 C 3.588828 3.563005 2.532739 3.624591 3.675331 28 C 4.245935 4.693976 3.802757 4.770306 4.680477 29 C 4.593820 5.048855 4.341789 5.120555 5.127301 30 C 4.321042 4.365820 3.838948 4.415235 4.667863 31 C 3.654635 3.092142 2.552575 3.115197 3.633697 32 H 3.127007 4.448757 5.181243 6.588300 7.550771 33 H 1.080607 2.864672 3.525234 4.844734 5.852314 34 H 4.228288 2.612855 1.929927 2.537001 3.130317 35 H 4.925151 2.758446 2.164593 1.092144 2.157143 36 H 8.140479 5.745177 5.875954 4.952003 5.669966 37 H 8.551614 6.507011 6.800584 6.305898 7.054926 38 H 9.971283 8.272042 8.529073 8.267973 8.875505 39 H 8.405766 7.187875 6.900338 7.063055 7.226956 40 H 6.670870 5.059692 4.591081 4.600700 4.800063 41 H 3.845345 3.805513 2.729191 3.872227 3.824312 42 H 5.420317 6.093605 5.424309 6.172695 6.096014 43 H 4.995697 5.041199 4.682362 5.083112 5.380548 44 H 2.757678 1.090406 2.183191 2.830095 4.241100 45 H 3.311302 1.089473 2.177594 2.737728 4.172817 46 H 5.962879 4.191643 2.756438 2.160422 1.090823 47 H 6.804427 4.716028 3.505988 2.174098 1.092175 48 H 5.817910 4.242217 2.819479 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227678 1.363744 0.000000 19 C 7.734150 6.611642 5.701357 0.000000 20 C 3.594666 2.534810 1.472625 4.228847 0.000000 21 C 4.717834 3.031815 2.501269 3.717829 1.398059 22 C 5.971167 4.407065 3.771529 2.452554 2.418331 23 C 6.316185 5.201796 4.266669 1.434708 2.794142 24 C 5.532174 4.934311 3.760149 2.454303 2.417464 25 C 4.150523 3.753978 2.484058 3.720370 1.397431 26 C 3.861534 6.242035 5.752533 10.273613 6.754795 27 C 4.881602 7.248099 6.571890 10.538415 7.387182 28 C 6.132600 8.535319 7.922251 11.879538 8.767501 29 C 6.571726 8.977697 8.550287 12.907327 9.545150 30 C 5.856539 8.192263 7.943518 12.700833 9.071452 31 C 4.511853 6.830052 6.585496 11.448764 7.735046 32 H 6.708691 7.883324 6.941225 8.596666 6.968060 33 H 5.715858 7.639441 7.176445 11.125188 7.994643 34 H 2.505646 4.245206 3.222472 7.079009 3.802230 35 H 2.120441 4.264710 4.329257 9.791344 5.697323 36 H 3.491109 1.079133 2.201898 6.600770 2.930566 37 H 4.823585 2.746439 2.724126 4.583339 2.156614 38 H 6.860745 5.074134 4.646183 2.668897 3.401943 39 H 6.173074 5.871989 4.629507 2.672212 3.400688 40 H 3.766211 4.018010 2.680114 4.594711 2.145604 41 H 4.912533 7.163996 6.314222 9.796358 6.944098 42 H 7.637152 10.045089 9.628266 13.928170 10.617613 43 H 6.489907 8.735834 8.628751 13.577579 9.831262 44 H 3.389229 5.145363 4.979045 9.790003 6.073090 45 H 2.551506 3.920349 3.492203 8.027707 4.407991 46 H 2.761944 4.796837 4.202255 8.596226 5.104632 47 H 2.690903 4.480842 4.406216 9.457317 5.600465 48 H 3.434346 5.704152 5.410992 10.255269 6.538584 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417882 1.396653 0.000000 25 C 2.407923 2.782532 2.407444 1.384415 0.000000 26 C 8.019403 9.055862 9.010467 7.906667 6.701284 27 C 8.710571 9.615742 9.373367 8.157513 7.076300 28 C 10.091433 10.998991 10.737136 9.503142 8.444328 29 C 10.829573 11.836158 11.702551 10.525947 9.386809 30 C 10.289388 11.394217 11.422253 10.340462 9.114407 31 C 8.930731 10.057785 10.142655 9.109392 7.852620 32 H 7.748333 8.151099 7.826662 7.044226 6.582713 33 H 9.020249 9.952571 9.970977 9.050871 8.020716 34 H 5.125582 6.001273 5.830336 4.707197 3.532668 35 H 6.794488 8.060662 8.386912 7.530294 6.158585 36 H 2.929826 4.248298 5.263250 5.269900 4.273318 37 H 1.084301 2.132835 3.384503 3.864728 3.394566 38 H 2.146709 1.083868 2.151700 3.398588 3.866358 39 H 3.864561 3.398807 2.151044 1.083879 2.146605 40 H 3.387749 3.865442 3.390613 2.142931 1.082931 41 H 8.287127 9.077843 8.702625 7.432957 6.452999 42 H 11.907865 12.903857 12.742968 11.547147 10.429408 43 H 10.999873 12.156925 12.270428 11.237299 9.979027 44 H 7.031626 8.173751 8.474200 7.697785 6.475997 45 H 5.349058 6.434963 6.719193 5.995942 4.816105 46 H 6.457740 7.444907 7.324651 6.168918 4.938899 47 H 6.796310 7.952909 8.107361 7.141831 5.829169 48 H 7.839960 8.942217 8.943010 7.832115 6.550529 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401612 1.384208 0.000000 29 C 2.819035 2.426255 1.383715 0.000000 30 C 2.439834 2.785401 2.380334 1.389171 0.000000 31 C 1.392020 2.375723 2.716024 2.388275 1.381736 32 H 5.611104 5.565228 6.393853 7.183409 7.219648 33 H 3.042737 3.466260 3.851821 3.895560 3.512741 34 H 3.200701 3.615461 4.999278 5.878896 5.635981 35 H 2.748406 4.026735 4.977747 5.028623 4.074130 36 H 7.296516 8.323289 9.605079 10.016863 9.187300 37 H 8.319999 9.150059 10.514243 11.136899 10.472953 38 H 10.033002 10.637610 12.021196 12.827301 12.339082 39 H 8.129611 8.196791 9.492637 10.610066 10.565876 40 H 5.882767 6.142668 7.491808 8.486097 8.306135 41 H 2.144379 1.081201 2.145029 3.400279 3.866458 42 H 3.901649 3.398307 2.140401 1.082984 2.165462 43 H 3.404182 3.867986 3.379517 2.166306 1.083303 44 H 2.716098 3.950488 4.873450 4.922871 3.996089 45 H 3.453903 4.477312 5.691405 6.104947 5.400432 46 H 3.319528 3.663750 4.763775 5.475610 5.252237 47 H 4.012874 4.735706 5.661623 5.993376 5.440152 48 H 2.672643 3.195728 3.950250 4.277155 3.896903 31 32 33 34 35 31 C 0.000000 32 H 6.483973 0.000000 33 H 3.058053 4.158280 0.000000 34 H 4.434141 4.814020 4.816991 0.000000 35 H 2.805584 7.113603 4.799799 3.531274 0.000000 36 H 7.828651 8.693453 8.580170 5.281640 5.211912 37 H 9.094935 8.248162 9.230056 5.663408 6.806608 38 H 10.988967 8.917927 10.804138 7.026486 8.930643 39 H 9.408734 7.054570 9.294627 4.979326 8.067578 40 H 7.100164 6.208324 7.413856 2.736047 5.613567 41 H 3.363485 5.185924 4.004572 3.177913 4.516117 42 H 3.384170 7.961085 4.657980 6.930645 6.036865 43 H 2.129964 8.021425 4.066558 6.552390 4.538972 44 H 2.769745 5.161926 2.731068 3.613354 2.597064 45 H 4.082214 4.579212 3.808983 2.518529 3.043929 46 H 4.256864 7.273094 6.134687 2.689315 3.057135 47 H 4.447989 8.510506 6.798312 3.946011 2.525980 48 H 3.098726 7.810726 5.669975 3.789016 2.475726 36 37 38 39 40 36 H 0.000000 37 H 2.316724 0.000000 38 H 4.714124 2.460133 0.000000 39 H 6.282411 4.948540 4.291517 0.000000 40 H 4.739755 4.288342 4.949277 2.474887 0.000000 41 H 8.239547 8.838528 10.122279 7.367813 5.472325 42 H 11.080192 12.219776 13.899428 11.591187 9.509606 43 H 9.681088 11.097945 13.068778 11.517176 9.215153 44 H 6.043439 7.053043 8.983041 8.205633 6.031938 45 H 4.831228 5.465736 7.258928 6.560873 4.499879 46 H 5.805969 6.889774 8.470777 6.395758 4.056934 47 H 5.370576 6.979108 8.883937 7.560770 5.167616 48 H 6.700179 8.116090 9.932219 8.098467 5.710720 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949125 2.532341 0.000000 44 H 4.441433 5.919350 4.469378 0.000000 45 H 4.560386 7.160304 6.041314 1.774007 0.000000 46 H 3.499771 6.436965 6.087556 4.752849 4.375532 47 H 4.900864 6.914264 6.022161 4.939799 4.826469 48 H 3.547637 5.178794 4.598552 4.434779 4.737020 46 47 48 46 H 0.000000 47 H 1.776633 0.000000 48 H 1.771026 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338051 0.0735411 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1392403604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0981336648 Hartrees. 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-44707.chk" B after Tr= -0.000048 -0.000033 0.000055 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000129 -0.000001226 -0.000000304 2 9 -0.000000647 0.000000014 0.000000592 3 9 -0.000000383 0.000000306 0.000000567 4 8 0.000001578 0.000000924 -0.000002874 5 7 -0.000000995 -0.000002669 0.000000341 6 7 -0.000000155 0.000000588 0.000001015 7 7 0.000000227 -0.000000318 0.000001532 8 7 -0.000000145 -0.000001377 0.000001854 9 7 -0.000000208 0.000000269 -0.000000446 10 6 0.000000023 0.000000990 -0.000001126 11 6 0.000001145 0.000001197 0.000001020 12 6 0.000000258 0.000000083 -0.000000241 13 6 0.000000379 -0.000000701 0.000000107 14 6 0.000001105 -0.000000200 -0.000000160 15 6 0.000000789 0.000000921 -0.000000564 16 6 -0.000001304 0.000000573 0.000000584 17 6 0.000000486 0.000000595 0.000000698 18 6 -0.000000817 -0.000000417 -0.000000737 19 6 -0.000000885 0.000000440 0.000000432 20 6 -0.000001062 -0.000000169 0.000000337 21 6 -0.000000609 -0.000000327 -0.000000011 22 6 0.000000017 -0.000000682 -0.000000151 23 6 0.000000226 -0.000000383 0.000000649 24 6 0.000000421 0.000000197 0.000000632 25 6 0.000000152 0.000000413 -0.000000205 26 6 0.000000716 -0.000000236 0.000001709 27 6 0.000001194 0.000000288 -0.000000581 28 6 0.000000635 -0.000000016 0.000000000 29 6 0.000000800 0.000000079 -0.000000222 30 6 0.000000514 0.000000726 -0.000001173 31 6 -0.000000617 -0.000000139 -0.000000022 32 1 -0.000001372 0.000000158 0.000000002 33 1 -0.000001114 0.000000681 -0.000001158 34 1 0.000000414 -0.000001127 0.000001133 35 1 -0.000000731 -0.000000414 -0.000000480 36 1 0.000000196 -0.000000331 -0.000000635 37 1 -0.000000027 -0.000000158 -0.000000500 38 1 -0.000000141 0.000000156 -0.000000480 39 1 -0.000000006 0.000000048 -0.000000118 40 1 0.000000106 0.000000020 -0.000000756 41 1 0.000000073 0.000000053 0.000000197 42 1 0.000000188 0.000000109 0.000000222 43 1 -0.000000156 0.000000101 -0.000000198 44 1 -0.000001150 0.000000972 -0.000000049 45 1 -0.000000068 0.000000287 -0.000000139 46 1 0.000000566 -0.000000061 -0.000000059 47 1 0.000000015 -0.000000094 -0.000000031 48 1 0.000000245 -0.000000140 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002874 RMS 0.000000718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002406 RMS 0.000000554 Search for a local minimum. Step number 86 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 DE= -1.93D-09 DEPred=-2.19D-09 R= 8.82D-01 Trust test= 8.82D-01 RLast= 5.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 1 1 ITU= 0 1 1 0 0 0 Eigenvalues --- 0.00207 0.00253 0.00311 0.00375 0.00433 Eigenvalues --- 0.00790 0.00906 0.01026 0.01514 0.01597 Eigenvalues --- 0.01762 0.01842 0.01908 0.01917 0.02032 Eigenvalues --- 0.02087 0.02140 0.02170 0.02187 0.02205 Eigenvalues --- 0.02215 0.02239 0.02254 0.02259 0.02271 Eigenvalues --- 0.02294 0.02325 0.02358 0.02428 0.02459 Eigenvalues --- 0.02693 0.03233 0.03759 0.04451 0.04844 Eigenvalues --- 0.05131 0.05242 0.05298 0.05374 0.05546 Eigenvalues --- 0.05695 0.05854 0.06274 0.06643 0.06984 Eigenvalues --- 0.07910 0.08125 0.08276 0.09566 0.11880 Eigenvalues --- 0.13301 0.14131 0.14936 0.15266 0.15496 Eigenvalues --- 0.15546 0.15740 0.15934 0.15942 0.15973 Eigenvalues --- 0.15995 0.16035 0.16043 0.16532 0.17809 Eigenvalues --- 0.18452 0.19537 0.19762 0.20349 0.21072 Eigenvalues --- 0.21712 0.22174 0.22484 0.22851 0.23064 Eigenvalues --- 0.23335 0.23634 0.23946 0.24302 0.24589 Eigenvalues --- 0.24810 0.25036 0.25387 0.25924 0.26140 Eigenvalues --- 0.26893 0.27724 0.28859 0.30338 0.30691 Eigenvalues --- 0.32519 0.33284 0.33915 0.34480 0.34597 Eigenvalues --- 0.34675 0.34764 0.35122 0.35370 0.35503 Eigenvalues --- 0.35590 0.35609 0.35620 0.35768 0.35777 Eigenvalues --- 0.36041 0.36073 0.36707 0.36983 0.37549 Eigenvalues --- 0.38472 0.39229 0.40109 0.41760 0.42419 Eigenvalues --- 0.43595 0.43929 0.44513 0.45192 0.45599 Eigenvalues --- 0.45620 0.46030 0.47315 0.47622 0.47735 Eigenvalues --- 0.48099 0.48859 0.49894 0.50656 0.51279 Eigenvalues --- 0.51920 0.52311 0.53868 0.55720 0.56800 Eigenvalues --- 0.63435 0.65533 1.30312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-2.47332782D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.97697 0.02303 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 -0.00000 0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R4 2.53437 -0.00000 0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 0.00000 -0.00000 0.00000 0.00000 2.65095 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55414 -0.00000 0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 0.00000 -0.00000 0.00000 0.00000 2.54570 R9 2.72666 -0.00000 -0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 0.00000 -0.00000 0.00000 0.00000 2.48936 R11 2.56827 -0.00000 0.00000 -0.00000 -0.00000 2.56827 R12 2.48546 -0.00000 -0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 0.00000 -0.00000 0.00000 0.00000 2.45421 R14 2.60921 -0.00000 -0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 -0.00000 -0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R17 2.04205 0.00000 -0.00000 0.00000 0.00000 2.04206 R18 2.93059 0.00000 0.00000 -0.00000 -0.00000 2.93058 R19 2.06057 0.00000 -0.00000 0.00000 0.00000 2.06057 R20 2.05881 -0.00000 0.00000 -0.00000 -0.00000 2.05881 R21 2.95057 0.00000 0.00000 0.00000 0.00000 2.95057 R22 2.87829 -0.00000 -0.00000 -0.00000 -0.00000 2.87829 R23 2.89798 -0.00000 -0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 0.00000 0.00000 0.00000 0.00000 2.84359 R25 2.06385 0.00000 0.00000 0.00000 0.00000 2.06386 R26 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 0.00000 -0.00000 0.00000 0.00000 2.06391 R28 2.06258 0.00000 -0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 -0.00000 -0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 -0.00000 -0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 -0.00000 -0.00000 -0.00000 -0.00000 2.78286 R32 2.71121 -0.00000 0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 0.00000 -0.00000 0.00000 0.00000 2.64076 R35 2.61441 -0.00000 0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 -0.00000 -0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 0.00000 0.00000 -0.00000 0.00000 2.63929 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R41 2.04824 0.00000 0.00000 -0.00000 0.00000 2.04824 R42 2.04644 0.00000 -0.00000 0.00000 0.00000 2.04644 R43 2.62958 0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63054 0.00000 -0.00000 0.00000 0.00000 2.63054 R45 2.61577 -0.00000 -0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 0.00000 -0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 -0.00000 0.00000 0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61110 0.00000 -0.00000 0.00000 0.00000 2.61111 R51 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 0.00000 -0.00000 0.00000 0.00000 1.55983 A2 1.87129 0.00000 -0.00000 0.00001 0.00001 1.87129 A3 1.91139 -0.00000 0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 0.00000 0.00000 0.00000 0.00000 2.10248 A5 2.26616 0.00000 -0.00000 0.00000 0.00000 2.26616 A6 1.78736 -0.00000 -0.00000 -0.00000 -0.00000 1.78736 A7 1.78766 -0.00000 -0.00000 0.00000 0.00000 1.78767 A8 1.96260 0.00000 0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 0.00000 0.00000 0.00000 0.00000 2.00995 A10 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 -0.00000 -0.00000 0.00000 0.00000 2.14956 A12 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 0.00000 0.00000 0.00000 0.00000 2.14303 A14 2.21180 0.00000 -0.00000 0.00000 0.00000 2.21180 A15 1.95291 0.00000 0.00000 0.00000 0.00000 1.95291 A16 1.91093 -0.00000 -0.00000 -0.00000 -0.00000 1.91093 A17 1.85398 -0.00000 0.00000 -0.00000 -0.00000 1.85398 A18 1.92479 0.00000 -0.00000 0.00000 0.00000 1.92479 A19 1.91806 0.00000 -0.00000 -0.00000 -0.00000 1.91805 A20 1.90136 -0.00000 0.00000 -0.00000 -0.00000 1.90135 A21 1.91806 0.00000 0.00000 0.00000 0.00000 1.91807 A22 1.92542 0.00000 0.00000 0.00000 0.00000 1.92542 A23 1.86602 -0.00000 -0.00000 -0.00000 -0.00000 1.86601 A24 1.91940 -0.00000 -0.00000 -0.00000 -0.00000 1.91940 A25 1.90637 0.00000 -0.00000 0.00000 0.00000 1.90637 A26 1.92783 0.00000 0.00000 -0.00000 -0.00000 1.92782 A27 1.93838 -0.00000 0.00000 -0.00000 -0.00000 1.93838 A28 1.92828 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88523 -0.00000 -0.00000 0.00000 0.00000 1.88523 A30 1.91050 -0.00000 0.00000 0.00000 0.00000 1.91050 A31 1.90815 0.00000 -0.00000 -0.00000 -0.00000 1.90815 A32 1.89248 -0.00000 -0.00000 -0.00000 -0.00000 1.89248 A33 1.91398 -0.00000 0.00000 0.00000 0.00000 1.91399 A34 1.93145 -0.00000 -0.00000 -0.00000 -0.00000 1.93145 A35 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A36 1.90149 0.00000 0.00000 -0.00000 -0.00000 1.90149 A37 1.89358 0.00000 -0.00000 0.00000 0.00000 1.89358 A38 1.89263 0.00000 0.00000 -0.00000 -0.00000 1.89263 A39 1.98376 -0.00000 -0.00000 0.00000 0.00000 1.98376 A40 2.13779 -0.00000 -0.00000 0.00000 0.00000 2.13780 A41 2.16149 0.00000 0.00000 -0.00000 -0.00000 2.16148 A42 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A43 2.11514 0.00000 0.00000 0.00000 0.00000 2.11514 A44 2.23918 0.00000 -0.00000 0.00000 0.00000 2.23918 A45 1.98987 0.00000 0.00000 0.00000 0.00000 1.98988 A46 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A47 2.21023 0.00000 -0.00000 0.00000 0.00000 2.21023 A48 2.11537 0.00000 0.00000 0.00000 0.00000 2.11537 A49 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A50 2.07588 0.00000 0.00000 0.00000 0.00000 2.07588 A51 2.10804 -0.00000 0.00000 -0.00000 -0.00000 2.10804 A52 2.09622 -0.00000 -0.00000 -0.00000 -0.00000 2.09622 A53 2.07874 0.00000 0.00000 0.00000 0.00000 2.07874 A54 2.09142 0.00000 -0.00000 0.00000 0.00000 2.09142 A55 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A56 2.08960 -0.00000 -0.00000 -0.00000 -0.00000 2.08959 A57 2.09402 -0.00000 0.00000 0.00000 0.00000 2.09402 A58 2.09751 0.00000 -0.00000 -0.00000 -0.00000 2.09750 A59 2.09166 0.00000 -0.00000 -0.00000 -0.00000 2.09166 A60 2.09290 -0.00000 -0.00000 -0.00000 -0.00000 2.09290 A61 2.08973 0.00000 -0.00000 0.00000 0.00000 2.08973 A62 2.10055 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A63 2.10640 -0.00000 0.00000 -0.00000 -0.00000 2.10640 A64 2.08100 0.00000 -0.00000 -0.00000 -0.00000 2.08099 A65 2.09578 0.00000 -0.00000 0.00000 0.00000 2.09578 A66 2.10508 -0.00000 -0.00000 0.00000 0.00000 2.10508 A67 2.13234 0.00000 0.00000 0.00000 0.00000 2.13234 A68 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 A69 2.09118 0.00000 -0.00000 0.00000 0.00000 2.09118 A70 2.09001 -0.00000 -0.00000 -0.00000 -0.00000 2.09001 A71 2.10194 0.00000 0.00000 0.00000 0.00000 2.10194 A72 2.07174 -0.00000 -0.00000 -0.00000 -0.00000 2.07174 A73 2.07411 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.561414D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003739 7.876322 6.631007 2 9 0 -2.037052 10.798951 2.859995 3 9 0 2.342077 9.517162 -0.057499 4 8 0 1.068445 8.394048 4.422439 5 7 0 1.132485 11.116155 5.112599 6 7 0 2.111617 10.809798 5.992514 7 7 0 2.806325 12.410057 4.556784 8 7 0 -0.505564 7.375453 6.475026 9 7 0 3.789949 4.382632 12.017803 10 6 0 3.088046 11.611750 5.619989 11 6 0 1.571636 12.064906 4.263027 12 6 0 -0.112552 10.386950 5.120480 13 6 0 -0.073890 9.166382 4.164605 14 6 0 -1.363290 8.304967 4.347107 15 6 0 -1.347176 7.085086 3.417924 16 6 0 -1.492515 7.846380 5.774451 17 6 0 -2.215678 7.206277 8.006543 18 6 0 -0.890180 7.013008 7.750616 19 6 0 3.003294 4.831827 11.298680 20 6 0 0.112424 6.461165 8.677372 21 6 0 -0.129328 6.399360 10.052982 22 6 0 0.812310 5.864612 10.914022 23 6 0 2.024284 5.386482 10.408579 24 6 0 2.280223 5.453547 9.037215 25 6 0 1.330384 5.986961 8.182885 26 6 0 0.038762 9.658140 2.727459 27 6 0 1.155005 9.346417 1.957305 28 6 0 1.257126 9.832207 0.665171 29 6 0 0.283165 10.631452 0.093091 30 6 0 -0.835675 10.950802 0.852043 31 6 0 -0.934603 10.461775 2.140556 32 1 0 4.037276 11.627642 6.135879 33 1 0 0.962307 12.462258 3.463936 34 1 0 0.964571 8.014209 5.312968 35 1 0 -2.224905 8.931413 4.106345 36 1 0 -2.763558 6.975161 8.907065 37 1 0 -1.054936 6.790246 10.460615 38 1 0 0.620364 5.822068 11.979909 39 1 0 3.222361 5.085637 8.647584 40 1 0 1.524214 6.036165 7.118577 41 1 0 1.941990 8.734721 2.376204 42 1 0 0.407196 10.991407 -0.920764 43 1 0 -1.632945 11.572187 0.462444 44 1 0 -0.928071 11.056580 4.845680 45 1 0 -0.261683 10.050304 6.145848 46 1 0 -0.449546 6.493845 3.603911 47 1 0 -2.225773 6.459108 3.588413 48 1 0 -1.344536 7.399025 2.372580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867933 0.000000 3 F 8.718154 5.415858 0.000000 4 O 4.661384 4.227163 4.790967 0.000000 5 N 5.469043 3.901385 5.545250 2.808966 0.000000 6 N 5.931257 5.198485 6.190855 3.064179 1.351594 7 N 7.655978 5.378946 5.465892 4.377969 2.187431 8 N 2.552660 5.209054 7.441093 2.779956 4.304912 9 N 9.347600 12.609065 13.201236 9.010416 10.004214 10 C 7.217023 5.877486 6.097347 3.983280 2.080211 11 C 6.639700 4.073545 5.074596 3.708613 1.347128 12 C 4.116297 2.997205 5.795964 2.419437 1.442886 13 C 4.041213 2.867280 4.877100 1.402822 2.481058 14 C 2.844470 2.980841 5.882152 2.434532 3.836359 15 C 3.700562 3.818377 5.621756 2.925347 5.026943 16 C 1.737349 4.184287 7.176855 2.947270 4.245010 17 C 1.721075 6.279026 9.546837 5.004205 5.905274 18 C 2.542827 6.290219 8.813906 4.101249 5.280732 19 C 8.193935 11.498828 12.302535 7.982214 9.014450 20 C 3.987574 7.568257 9.518847 4.770164 5.951224 21 C 4.706757 8.644933 10.865098 6.092327 6.946058 22 C 6.078933 9.865795 11.664287 6.971679 7.831841 23 C 6.763902 10.137573 11.256211 6.767048 7.853144 24 C 6.291258 9.239602 9.961456 5.604561 6.984629 25 C 4.976206 7.926413 9.021627 4.472542 5.981175 26 C 5.260168 2.372344 3.616784 2.351837 3.001821 27 C 6.426494 3.621316 2.344723 2.644123 3.617784 28 C 7.587599 4.074734 1.341128 4.027526 4.630731 29 C 7.819132 3.614861 2.345941 4.936183 5.113877 30 C 6.895604 2.344832 3.602874 4.786481 4.696098 31 C 5.579430 1.358923 4.057138 3.673512 3.678873 32 H 7.993337 6.950943 6.759124 4.712320 3.121944 33 H 6.840370 3.482454 4.793522 4.180948 2.135191 34 H 4.183745 4.773008 5.744415 0.973709 3.112943 35 H 2.844946 2.253081 6.207899 3.351840 4.130098 36 H 2.459719 7.191400 10.625096 6.067071 6.835566 37 H 4.432075 8.648913 11.384485 6.598523 7.218004 38 H 6.779737 10.723994 12.708942 7.995700 8.686172 39 H 7.114691 9.685018 9.807741 5.782455 7.295948 40 H 4.911849 7.314525 8.017625 3.610609 5.475738 41 H 6.580307 4.508645 2.587507 2.250826 3.716771 42 H 8.852541 4.506166 2.581160 5.977738 6.078081 43 H 7.320496 2.551362 4.504916 5.751491 5.429503 44 H 4.196407 2.288920 6.091374 3.354741 2.078626 45 H 3.532767 3.809100 6.748727 2.735428 2.036504 46 H 4.195051 4.648389 5.508132 2.566136 5.113190 47 H 3.445447 4.404593 6.596181 3.910430 5.940465 48 H 4.595103 3.503804 4.897234 3.318806 5.240267 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344787 6.324200 0.000000 9 N 8.968242 11.003357 7.624355 0.000000 10 C 1.317315 1.359067 5.620617 9.679093 0.000000 11 C 2.204088 1.315250 5.585577 11.138887 2.084753 12 C 2.426143 3.595909 3.325412 9.942556 3.463159 13 C 3.289150 4.355557 2.954964 9.974278 4.253917 14 C 4.588738 5.855034 2.475425 10.038932 5.689414 15 C 5.697827 6.848642 3.184101 10.375511 6.709021 16 C 4.671099 6.386697 1.298710 8.881521 5.931561 17 C 5.980565 8.012533 2.301881 7.754401 7.296117 18 C 5.149496 7.279619 1.380734 6.857942 6.443158 19 C 8.042799 10.145025 6.484578 1.156607 8.844325 20 C 5.487790 7.721766 2.463363 5.385441 6.688083 21 C 6.400093 8.657640 3.727744 4.825811 7.561213 22 C 7.096781 9.339884 4.870741 3.504416 8.138511 23 C 6.994398 9.175276 5.082221 2.591310 7.925664 24 C 6.163444 8.291205 4.244896 3.508566 7.088969 25 C 5.354232 7.522179 2.866251 4.830107 6.426202 26 C 4.035298 4.310323 4.421675 11.323113 4.634809 27 C 4.397670 4.343966 5.201153 11.523702 4.720554 28 C 5.483286 4.918331 6.549590 12.845050 5.573980 29 C 6.178854 5.427184 7.207824 13.912011 6.274945 30 C 5.927129 5.396175 6.671584 13.755416 6.210133 31 C 4.923227 4.860917 5.338267 12.523473 5.441563 32 H 2.097042 2.149641 6.231655 9.335329 1.080478 33 H 3.231911 2.144166 6.090722 12.101428 3.144947 34 H 3.097226 4.825697 1.979820 8.131785 4.188760 35 H 5.088357 6.133281 3.314784 10.929823 6.140258 36 H 6.853201 8.915528 3.342690 7.703658 8.157457 37 H 6.793215 9.019248 4.065611 5.629774 7.990173 38 H 7.934115 10.162815 5.829619 3.481333 8.947539 39 H 6.406963 8.399695 4.884741 3.489233 7.195453 40 H 4.939699 6.988068 2.515522 5.645364 5.981513 41 H 4.172819 4.360058 4.963716 10.738532 4.484739 42 H 7.122601 6.145887 8.282872 14.917287 7.096001 43 H 6.721954 6.096948 7.418538 14.650045 6.992109 44 H 3.258194 3.982597 4.047712 10.873851 4.127585 45 H 2.496576 4.184045 2.706042 9.111426 3.733005 46 H 5.558095 6.819841 3.003943 9.655263 6.540036 47 H 6.597056 7.853251 3.483007 10.561973 7.675525 48 H 6.056590 6.863734 4.187421 11.335427 6.923908 11 12 13 14 15 11 C 0.000000 12 C 2.527301 0.000000 13 C 3.334499 1.550799 0.000000 14 C 4.770534 2.548941 1.561376 0.000000 15 C 5.833718 3.914754 2.551584 1.533542 0.000000 16 C 5.428572 2.964199 2.519228 1.504764 2.480708 17 C 7.208601 4.782173 4.815574 3.914736 4.671661 18 C 6.614037 4.348081 4.261786 3.671085 4.357323 19 C 10.191540 8.873446 8.896766 8.913704 9.279552 20 C 7.281322 5.302253 5.264786 4.932396 5.493770 21 C 8.277395 6.342770 6.506340 6.140929 6.780661 22 C 9.124470 7.407567 7.565822 7.335730 7.895849 23 C 9.087026 7.585166 7.594550 7.532241 7.944889 24 C 8.185660 6.738297 6.562722 6.588087 6.884502 25 C 7.236360 5.551603 5.312935 5.228979 5.574949 26 C 3.240400 2.506114 1.523124 2.533789 3.003027 27 C 3.588888 3.563016 2.532740 3.624580 3.675314 28 C 4.245990 4.693989 3.802758 4.770293 4.680460 29 C 4.593834 5.048862 4.341791 5.120547 5.127303 30 C 4.321017 4.365821 3.838951 4.415234 4.667883 31 C 3.654606 3.092137 2.552577 3.115199 3.633719 32 H 3.127005 4.448755 5.181255 6.588322 7.550789 33 H 1.080609 2.864675 3.525257 4.844735 5.852333 34 H 4.228362 2.612880 1.929933 2.536999 3.130277 35 H 4.925144 2.758458 2.164594 1.092145 2.157140 36 H 8.140423 5.745116 5.875941 4.952004 5.669999 37 H 8.551667 6.507028 6.800604 6.305905 7.054916 38 H 9.971370 8.272067 8.529091 8.267971 8.875473 39 H 8.405917 7.187909 6.900352 7.063030 7.226882 40 H 6.670992 5.059716 4.591094 4.600673 4.799995 41 H 3.845439 3.805530 2.729191 3.872212 3.824276 42 H 5.420333 6.093614 5.424310 6.172686 6.096013 43 H 4.995652 5.041198 4.682366 5.083114 5.380576 44 H 2.757669 1.090408 2.183194 2.830082 4.241096 45 H 3.311298 1.089473 2.177592 2.737738 4.172815 46 H 5.962912 4.191635 2.756437 2.160423 1.090824 47 H 6.804438 4.716023 3.505984 2.174095 1.092176 48 H 5.817928 4.242220 2.819476 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734140 6.611645 5.701355 0.000000 20 C 3.594662 2.534810 1.472624 4.228845 0.000000 21 C 4.717835 3.031812 2.501269 3.717828 1.398058 22 C 5.971165 4.407064 3.771528 2.452553 2.418330 23 C 6.316178 5.201799 4.266668 1.434706 2.794142 24 C 5.532163 4.934316 3.760147 2.454301 2.417465 25 C 4.150512 3.753982 2.484056 3.720369 1.397432 26 C 3.861535 6.242024 5.752544 10.273635 6.754816 27 C 4.881607 7.248103 6.571913 10.538453 7.387216 28 C 6.132600 8.535316 7.922269 11.879579 8.767533 29 C 6.571722 8.977682 8.550297 12.907361 9.545173 30 C 5.856533 8.192237 7.943520 12.700857 9.071467 31 C 4.511846 6.830024 6.585495 11.448781 7.735058 32 H 6.708738 7.883355 6.941328 8.596902 6.968223 33 H 5.715852 7.639385 7.176465 11.125301 7.994706 34 H 2.505675 4.245243 3.222520 7.079032 3.802278 35 H 2.120441 4.264707 4.329259 9.791340 5.697325 36 H 3.491108 1.079132 2.201897 6.600779 2.930566 37 H 4.823590 2.746429 2.724126 4.583339 2.156613 38 H 6.860743 5.074131 4.646181 2.668897 3.401940 39 H 6.173059 5.871995 4.629504 2.672212 3.400688 40 H 3.766193 4.018015 2.680111 4.594710 2.145605 41 H 4.912542 7.164012 6.314253 9.796403 6.944141 42 H 7.637147 10.045073 9.628275 13.928207 10.617636 43 H 6.489899 8.735799 8.628747 13.577598 9.831272 44 H 3.389189 5.145272 4.979012 9.790015 6.073082 45 H 2.551503 3.920302 3.492199 8.027718 4.408002 46 H 2.761952 4.796869 4.202244 8.596154 5.104594 47 H 2.690902 4.480875 4.406195 9.457240 5.600417 48 H 3.434349 5.704173 5.410982 10.255213 6.538557 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396653 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019425 9.055885 9.010492 7.906691 6.701307 27 C 8.710605 9.615778 9.373407 8.157553 7.076337 28 C 10.091466 10.999028 10.737178 9.503184 8.444365 29 C 10.829598 11.836187 11.702585 10.525982 9.386838 30 C 10.289404 11.394236 11.422277 10.340487 9.114427 31 C 8.930743 10.057799 10.142673 9.109411 7.852635 32 H 7.748497 8.151292 7.826888 7.044461 6.582916 33 H 9.020306 9.952648 9.971081 9.050987 8.020812 34 H 5.125630 6.001313 5.830368 4.707222 3.532701 35 H 6.794499 8.060671 8.386912 7.530286 6.158575 36 H 2.929819 4.248297 5.263257 5.269912 4.273328 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146708 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398807 2.151045 1.083879 2.146604 40 H 3.387749 3.865442 3.390615 2.142933 1.082932 41 H 8.287170 9.077888 8.702673 7.433005 6.453045 42 H 11.907890 12.903887 12.743004 11.547184 10.429438 43 H 10.999883 12.156939 12.270447 11.237319 9.979042 44 H 7.031620 8.173753 8.474211 7.697798 6.476001 45 H 5.349075 6.434979 6.719208 5.995954 4.816114 46 H 6.457707 7.444860 7.324588 6.168845 4.938834 47 H 6.796271 7.952856 8.107291 7.141750 5.829094 48 H 7.839939 8.942184 8.942962 7.832058 6.550478 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383716 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611094 5.565245 6.393861 7.183386 7.219605 33 H 3.042763 3.466343 3.851904 3.895597 3.512723 34 H 3.200701 3.615456 4.999272 5.878894 5.635984 35 H 2.748389 4.026710 4.977715 5.028594 4.074110 36 H 7.296499 8.323290 9.605073 10.016842 9.187265 37 H 8.320018 9.150089 10.514270 11.136918 10.472963 38 H 10.033023 10.637644 12.021230 12.827327 12.339099 39 H 8.129636 8.196832 9.492681 10.610104 10.565902 40 H 5.882788 6.142705 7.491844 8.486126 8.306154 41 H 2.144379 1.081201 2.145029 3.400279 3.866459 42 H 3.901651 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166306 1.083303 44 H 2.716111 3.950515 4.873482 4.922898 3.996106 45 H 3.453903 4.477316 5.691412 6.104954 5.400439 46 H 3.319544 3.663750 4.763778 5.475629 5.252270 47 H 4.012875 4.735686 5.661601 5.993371 5.440166 48 H 2.672649 3.195699 3.950223 4.277156 3.896933 31 32 33 34 35 31 C 0.000000 32 H 6.483937 0.000000 33 H 3.058028 4.158281 0.000000 34 H 4.434145 4.814103 4.817059 0.000000 35 H 2.805568 7.113618 4.799778 3.531282 0.000000 36 H 7.828614 8.693468 8.580090 5.281675 5.211908 37 H 9.094943 8.248295 9.230087 5.663459 6.806627 38 H 10.988980 8.918108 10.804205 7.026526 8.930655 39 H 9.408754 7.054827 9.294762 4.979339 8.067562 40 H 7.100177 6.208526 7.413961 2.736071 5.613546 41 H 3.363486 5.185979 4.004681 3.177904 4.516092 42 H 3.384171 7.961061 4.658019 6.930641 6.036833 43 H 2.129966 8.021368 4.066511 6.552395 4.538956 44 H 2.769753 5.161918 2.731057 3.613374 2.597062 45 H 4.082217 4.579208 3.808980 2.518545 3.043966 46 H 4.256895 7.273121 6.134726 2.689258 3.057134 47 H 4.448005 8.510529 6.798319 3.945975 2.525974 48 H 3.098760 7.810731 5.670000 3.788972 2.475722 36 37 38 39 40 36 H 0.000000 37 H 2.316700 0.000000 38 H 4.714120 2.460133 0.000000 39 H 6.282425 4.948540 4.291516 0.000000 40 H 4.739767 4.288342 4.949276 2.474888 0.000000 41 H 8.239562 8.838566 10.122322 7.367861 5.472371 42 H 11.080168 12.219794 13.899456 11.591228 9.509635 43 H 9.681041 11.097949 13.068790 11.517199 9.215167 44 H 6.043330 7.053027 8.983039 8.205652 6.031943 45 H 4.831170 5.465752 7.258943 6.560882 4.499883 46 H 5.806010 6.889756 8.470734 6.395670 4.056855 47 H 5.370622 6.979088 8.883891 7.560675 5.167528 48 H 6.700207 8.116083 9.932191 8.098395 5.710658 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441463 5.919380 4.469391 0.000000 45 H 4.560390 7.160313 6.041322 1.774007 0.000000 46 H 3.499748 6.436983 6.087594 4.752844 4.375515 47 H 4.900827 6.914256 6.022184 4.939787 4.826470 48 H 3.547584 5.178792 4.598595 4.434791 4.737025 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338055 0.0735402 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1356599945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0945534157 Hartrees. 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-44707.chk" B after Tr= -0.000110 0.000019 -0.000007 Rot= 1.000000 -0.000000 -0.000001 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000263 -0.000000461 -0.000000228 2 9 0.000000039 -0.000000087 -0.000000087 3 9 0.000000353 0.000000317 0.000000212 4 8 0.000000030 0.000000052 0.000000088 5 7 -0.000000243 0.000000144 -0.000000124 6 7 0.000000018 0.000000108 0.000000270 7 7 -0.000000150 0.000000223 0.000000144 8 7 -0.000000160 -0.000000108 -0.000000380 9 7 -0.000000248 0.000000119 0.000000101 10 6 -0.000000584 0.000000247 0.000000425 11 6 -0.000000399 -0.000000035 0.000000420 12 6 -0.000000216 0.000000255 -0.000000052 13 6 0.000000118 -0.000000047 -0.000000085 14 6 0.000000104 -0.000000282 -0.000000191 15 6 0.000000274 -0.000000140 -0.000000087 16 6 0.000000366 0.000000058 -0.000000299 17 6 0.000000110 -0.000000229 -0.000000257 18 6 -0.000000209 -0.000000165 -0.000000063 19 6 0.000000160 -0.000000031 0.000000402 20 6 -0.000000052 -0.000000258 -0.000000100 21 6 -0.000000001 -0.000000043 0.000000061 22 6 -0.000000401 -0.000000049 -0.000000003 23 6 -0.000000195 0.000000023 -0.000000026 24 6 -0.000000072 0.000000124 -0.000000091 25 6 -0.000000010 -0.000000049 -0.000000021 26 6 0.000000119 0.000000025 0.000000020 27 6 0.000000195 0.000000147 0.000000157 28 6 0.000000249 0.000000339 0.000000084 29 6 0.000000140 0.000000065 0.000000133 30 6 0.000000210 -0.000000059 -0.000000070 31 6 0.000000143 -0.000000004 -0.000000185 32 1 -0.000000221 0.000000321 0.000000385 33 1 -0.000000144 0.000000047 0.000000221 34 1 0.000000161 0.000000060 0.000000074 35 1 0.000000012 -0.000000184 -0.000000198 36 1 -0.000000175 -0.000000379 -0.000000292 37 1 -0.000000285 -0.000000303 -0.000000121 38 1 -0.000000322 -0.000000207 -0.000000017 39 1 0.000000117 0.000000141 0.000000102 40 1 0.000000108 0.000000090 0.000000018 41 1 0.000000231 0.000000247 0.000000146 42 1 0.000000320 0.000000223 0.000000107 43 1 0.000000125 0.000000007 -0.000000052 44 1 -0.000000168 -0.000000137 0.000000014 45 1 -0.000000135 0.000000006 0.000000008 46 1 0.000000281 0.000000020 -0.000000125 47 1 0.000000299 -0.000000166 -0.000000286 48 1 0.000000369 0.000000013 -0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000584 RMS 0.000000201 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 0.000000069 Search for a local minimum. Step number 87 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 DE= -1.75D-10 DEPred=-2.56D-10 R= 6.84D-01 Trust test= 6.84D-01 RLast= 2.61D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 1 ITU= 1 0 1 1 0 0 0 Eigenvalues --- 0.00001 0.00049 0.00217 0.00281 0.00423 Eigenvalues --- 0.00521 0.00817 0.00885 0.01101 0.01490 Eigenvalues --- 0.01617 0.01824 0.01866 0.01945 0.01959 Eigenvalues --- 0.02063 0.02116 0.02155 0.02178 0.02186 Eigenvalues --- 0.02202 0.02226 0.02239 0.02258 0.02270 Eigenvalues --- 0.02279 0.02315 0.02360 0.02436 0.02521 Eigenvalues --- 0.02711 0.02882 0.03611 0.03899 0.04155 Eigenvalues --- 0.04773 0.05018 0.05065 0.05291 0.05548 Eigenvalues --- 0.05598 0.05811 0.05846 0.06593 0.06697 Eigenvalues --- 0.07639 0.08059 0.08495 0.09532 0.12130 Eigenvalues --- 0.13296 0.14359 0.14973 0.15386 0.15437 Eigenvalues --- 0.15500 0.15735 0.15851 0.15941 0.15968 Eigenvalues --- 0.15986 0.16007 0.16047 0.16515 0.17580 Eigenvalues --- 0.18206 0.19216 0.19459 0.19956 0.21272 Eigenvalues --- 0.21970 0.22133 0.22223 0.22632 0.23082 Eigenvalues --- 0.23274 0.23407 0.23872 0.24198 0.24464 Eigenvalues --- 0.24790 0.25036 0.25056 0.25568 0.26133 Eigenvalues --- 0.26575 0.28228 0.28789 0.30196 0.30639 Eigenvalues --- 0.32015 0.32639 0.33989 0.34236 0.34564 Eigenvalues --- 0.34663 0.34744 0.34967 0.35220 0.35504 Eigenvalues --- 0.35543 0.35559 0.35587 0.35697 0.35949 Eigenvalues --- 0.36029 0.36092 0.36548 0.36914 0.37268 Eigenvalues --- 0.37672 0.39426 0.39916 0.41435 0.42547 Eigenvalues --- 0.43186 0.43869 0.44143 0.44764 0.45366 Eigenvalues --- 0.45644 0.46061 0.46781 0.47339 0.47912 Eigenvalues --- 0.48570 0.49064 0.50571 0.51185 0.51873 Eigenvalues --- 0.52086 0.53001 0.53443 0.56066 0.56918 Eigenvalues --- 0.63741 0.65231 1.30065 Eigenvalue 1 is 5.30D-06 Eigenvector: D19 D17 D18 D55 D56 1 -0.28938 -0.28884 -0.25423 -0.22374 -0.21659 D13 D61 D62 D54 D58 1 0.21642 -0.21492 -0.20777 -0.20678 -0.20413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-4.50205770D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.13312. Iteration 1 RMS(Cart)= 0.00012221 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 3.28311 0.00000 0.00000 0.00001 0.00001 3.28313 R2 3.25236 0.00000 0.00000 0.00001 0.00001 3.25237 R3 2.56799 0.00000 -0.00000 0.00000 0.00000 2.56800 R4 2.53436 -0.00000 0.00000 -0.00000 0.00000 2.53436 R5 2.65095 0.00000 -0.00000 0.00001 0.00001 2.65096 R6 1.84004 0.00000 -0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 0.00000 0.00000 -0.00001 -0.00001 2.55413 R8 2.54570 -0.00000 -0.00000 -0.00001 -0.00001 2.54569 R9 2.72666 -0.00000 0.00000 -0.00001 -0.00001 2.72665 R10 2.48936 -0.00000 -0.00000 0.00000 0.00000 2.48937 R11 2.56827 0.00000 0.00000 -0.00000 -0.00000 2.56826 R12 2.48546 0.00000 0.00000 0.00001 0.00001 2.48547 R13 2.45421 -0.00000 -0.00000 -0.00000 -0.00000 2.45420 R14 2.60921 0.00000 0.00000 -0.00002 -0.00001 2.60919 R15 2.18567 -0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04205 R18 2.93058 0.00000 0.00000 0.00002 0.00003 2.93061 R19 2.06057 -0.00000 -0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R21 2.95057 0.00000 -0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 -0.00000 0.00000 0.00002 0.00002 2.87830 R23 2.89797 -0.00000 0.00000 -0.00001 -0.00000 2.89797 R24 2.84359 -0.00000 -0.00000 0.00001 0.00001 2.84360 R25 2.06386 0.00000 -0.00000 0.00001 0.00001 2.06386 R26 2.06136 -0.00000 -0.00000 -0.00001 -0.00001 2.06135 R27 2.06391 0.00000 -0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06259 R29 2.57710 -0.00000 0.00000 -0.00001 -0.00001 2.57710 R30 2.03926 0.00000 0.00000 0.00000 0.00000 2.03927 R31 2.78286 0.00000 0.00000 -0.00001 -0.00000 2.78285 R32 2.71120 0.00000 0.00000 0.00001 0.00001 2.71122 R33 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 0.00000 -0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 -0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64086 0.00000 0.00000 0.00001 0.00001 2.64087 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04822 R39 2.63929 0.00000 -0.00000 0.00001 0.00001 2.63930 R40 2.61616 0.00000 -0.00000 0.00000 0.00000 2.61617 R41 2.04824 0.00000 -0.00000 0.00000 0.00000 2.04824 R42 2.04644 0.00000 -0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 -0.00000 -0.00000 0.00000 -0.00000 2.62958 R44 2.63054 -0.00000 -0.00000 0.00001 0.00001 2.63055 R45 2.61577 -0.00000 0.00000 0.00000 0.00000 2.61578 R46 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 -0.00000 -0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 -0.00000 -0.00000 0.00000 0.00000 2.62515 R49 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 0.00000 0.00000 2.61111 R51 2.04715 0.00000 -0.00000 0.00000 0.00000 2.04715 A1 1.55983 -0.00000 -0.00000 -0.00001 -0.00001 1.55983 A2 1.87129 0.00000 -0.00000 0.00001 0.00001 1.87130 A3 1.91139 0.00000 0.00000 0.00001 0.00001 1.91140 A4 2.10248 0.00000 -0.00000 -0.00000 -0.00000 2.10248 A5 2.26616 -0.00000 -0.00000 0.00000 0.00000 2.26616 A6 1.78736 -0.00000 0.00000 -0.00001 -0.00001 1.78735 A7 1.78767 -0.00000 -0.00000 -0.00001 -0.00001 1.78765 A8 1.96260 0.00000 0.00000 0.00001 0.00001 1.96261 A9 2.00995 0.00000 -0.00000 0.00001 0.00001 2.00996 A10 2.12365 0.00000 0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 -0.00000 -0.00000 -0.00001 -0.00001 2.14956 A12 1.92835 0.00000 0.00000 0.00000 0.00000 1.92836 A13 2.14303 -0.00000 -0.00000 -0.00001 -0.00001 2.14302 A14 2.21180 -0.00000 -0.00000 0.00000 0.00000 2.21180 A15 1.95291 -0.00000 -0.00000 -0.00000 -0.00000 1.95291 A16 1.91093 0.00000 0.00000 0.00001 0.00001 1.91094 A17 1.85398 0.00000 0.00000 -0.00002 -0.00002 1.85397 A18 1.92479 0.00000 -0.00000 0.00002 0.00002 1.92481 A19 1.91805 0.00000 0.00000 0.00001 0.00001 1.91806 A20 1.90135 -0.00000 0.00000 -0.00002 -0.00002 1.90133 A21 1.91807 -0.00000 -0.00000 -0.00001 -0.00001 1.91806 A22 1.92542 -0.00000 -0.00000 -0.00000 -0.00000 1.92542 A23 1.86601 0.00000 0.00000 0.00000 0.00000 1.86602 A24 1.91940 0.00000 0.00000 0.00000 0.00000 1.91941 A25 1.90637 -0.00000 -0.00000 -0.00001 -0.00001 1.90637 A26 1.92782 0.00000 0.00000 0.00001 0.00001 1.92783 A27 1.93838 0.00000 0.00000 0.00001 0.00001 1.93839 A28 1.92829 -0.00000 -0.00000 -0.00000 -0.00000 1.92829 A29 1.88523 0.00000 -0.00000 0.00000 0.00000 1.88523 A30 1.91050 -0.00000 -0.00000 0.00002 0.00002 1.91053 A31 1.90815 -0.00000 0.00000 -0.00002 -0.00002 1.90813 A32 1.89248 0.00000 0.00000 -0.00001 -0.00001 1.89247 A33 1.91399 0.00000 -0.00000 0.00001 0.00001 1.91399 A34 1.93145 0.00000 0.00000 -0.00001 -0.00001 1.93144 A35 1.93000 -0.00000 -0.00000 -0.00001 -0.00001 1.92999 A36 1.90149 0.00000 0.00000 0.00001 0.00001 1.90150 A37 1.89358 0.00000 -0.00000 -0.00000 -0.00001 1.89357 A38 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A39 1.98376 -0.00000 -0.00000 -0.00001 -0.00001 1.98376 A40 2.13780 0.00000 -0.00000 0.00002 0.00002 2.13782 A41 2.16148 -0.00000 0.00000 -0.00002 -0.00002 2.16147 A42 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A43 2.11514 -0.00000 -0.00000 -0.00001 -0.00001 2.11513 A44 2.23918 -0.00000 -0.00000 0.00001 0.00001 2.23919 A45 1.98988 -0.00000 -0.00000 0.00000 0.00000 1.98988 A46 2.08302 0.00000 0.00000 0.00001 0.00001 2.08303 A47 2.21023 -0.00000 -0.00000 -0.00001 -0.00001 2.21022 A48 2.11537 0.00000 -0.00000 -0.00001 -0.00001 2.11537 A49 2.09193 0.00000 0.00000 0.00001 0.00001 2.09194 A50 2.07588 -0.00000 -0.00000 0.00000 0.00000 2.07588 A51 2.10804 0.00000 0.00000 0.00000 0.00000 2.10804 A52 2.09622 0.00000 0.00000 -0.00000 -0.00000 2.09622 A53 2.07874 -0.00000 -0.00000 0.00000 0.00000 2.07874 A54 2.09142 -0.00000 -0.00000 0.00000 0.00000 2.09142 A55 2.10213 0.00000 0.00000 -0.00000 -0.00000 2.10213 A56 2.08959 0.00000 0.00000 0.00000 0.00000 2.08960 A57 2.09402 -0.00000 -0.00000 0.00000 0.00000 2.09402 A58 2.09750 0.00000 0.00000 0.00001 0.00001 2.09751 A59 2.09166 -0.00000 0.00000 -0.00001 -0.00001 2.09165 A60 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A61 2.08973 -0.00000 -0.00000 0.00000 -0.00000 2.08973 A62 2.10055 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A63 2.10640 0.00000 0.00000 0.00000 0.00000 2.10640 A64 2.08099 0.00000 0.00000 -0.00000 -0.00000 2.08099 A65 2.09578 -0.00000 -0.00000 0.00000 0.00000 2.09578 A66 2.10508 -0.00000 -0.00000 -0.00000 -0.00000 2.10508 A67 2.13234 0.00000 -0.00000 0.00001 0.00001 2.13235 A68 2.04530 -0.00000 0.00000 -0.00001 -0.00001 2.04529 A69 2.09118 -0.00000 -0.00000 0.00000 0.00000 2.09118 A70 2.09001 0.00000 0.00000 -0.00000 -0.00000 2.09000 A71 2.10194 0.00000 -0.00000 0.00000 0.00000 2.10194 A72 2.07174 -0.00000 0.00000 -0.00000 -0.00000 2.07174 A73 2.07411 0.00000 0.00000 -0.00000 -0.00000 2.07410 A74 2.13734 0.00000 -0.00000 0.00000 0.00000 2.13734 A75 2.06441 0.00000 -0.00000 -0.00000 -0.00000 2.06441 A76 2.09257 -0.00000 -0.00000 0.00000 0.00000 2.09257 A77 2.12621 -0.00000 0.00000 -0.00000 -0.00000 2.12621 A78 2.07805 -0.00000 0.00000 -0.00000 -0.00000 2.07805 A79 2.12719 0.00000 -0.00000 0.00000 0.00000 2.12719 A80 2.07795 -0.00000 0.00000 0.00000 0.00000 2.07795 A81 2.07980 -0.00000 0.00000 0.00000 0.00000 2.07980 A82 2.05327 0.00000 -0.00000 -0.00000 -0.00000 2.05326 A83 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A84 3.13950 -0.00000 -0.00000 0.00003 0.00003 3.13953 A85 3.14453 0.00000 0.00000 -0.00000 0.00000 3.14453 D1 -0.00088 0.00000 -0.00000 0.00003 0.00003 -0.00086 D2 3.12333 -0.00000 -0.00000 0.00003 0.00003 3.12336 D3 0.00786 -0.00000 0.00000 -0.00001 -0.00000 0.00785 D4 -3.11157 -0.00000 0.00000 -0.00002 -0.00002 -3.11160 D5 1.15828 0.00000 -0.00000 -0.00007 -0.00007 1.15821 D6 -0.96101 -0.00000 -0.00000 -0.00007 -0.00007 -0.96108 D7 -3.05787 -0.00000 -0.00000 -0.00008 -0.00008 -3.05795 D8 0.00897 0.00000 0.00000 0.00002 0.00003 0.00900 D9 3.07335 0.00000 -0.00000 0.00010 0.00010 3.07345 D10 -0.01112 0.00000 -0.00000 -0.00002 -0.00002 -0.01114 D11 3.13155 -0.00000 -0.00000 -0.00003 -0.00003 3.13151 D12 -3.06600 0.00000 0.00000 -0.00011 -0.00010 -3.06611 D13 0.07666 -0.00000 0.00000 -0.00012 -0.00012 0.07654 D14 -1.59051 -0.00000 0.00000 0.00003 0.00004 -1.59048 D15 2.55320 0.00000 0.00000 0.00000 0.00000 2.55321 D16 0.50265 -0.00000 0.00000 0.00003 0.00003 0.50268 D17 1.45624 -0.00000 -0.00001 0.00013 0.00013 1.45637 D18 -0.68322 -0.00000 -0.00000 0.00010 0.00010 -0.68313 D19 -2.73378 -0.00000 -0.00001 0.00013 0.00012 -2.73365 D20 -0.00429 -0.00000 -0.00000 -0.00002 -0.00002 -0.00431 D21 3.13073 0.00000 -0.00000 0.00000 0.00000 3.13073 D22 -0.00208 0.00000 0.00000 0.00001 0.00001 -0.00207 D23 -3.13699 -0.00000 -0.00000 -0.00001 -0.00001 -3.13701 D24 0.00781 -0.00000 0.00000 0.00001 0.00001 0.00781 D25 -3.13491 -0.00000 -0.00000 0.00002 0.00002 -3.13489 D26 -0.00636 -0.00000 0.00000 -0.00004 -0.00004 -0.00640 D27 -3.13030 0.00000 0.00000 -0.00005 -0.00005 -3.13034 D28 0.01277 0.00000 0.00000 0.00004 0.00004 0.01281 D29 -3.13989 0.00000 -0.00000 0.00005 0.00005 -3.13983 D30 0.88829 -0.00000 -0.00000 -0.00005 -0.00005 0.88824 D31 3.01117 0.00000 -0.00000 -0.00005 -0.00005 3.01112 D32 -1.15368 0.00000 -0.00000 -0.00004 -0.00004 -1.15373 D33 3.01984 -0.00000 -0.00000 -0.00002 -0.00002 3.01982 D34 -1.14046 0.00000 -0.00000 -0.00002 -0.00003 -1.14049 D35 0.97787 0.00000 -0.00000 -0.00002 -0.00002 0.97785 D36 -1.16693 0.00000 -0.00000 -0.00003 -0.00003 -1.16696 D37 0.95595 0.00000 -0.00000 -0.00003 -0.00004 0.95592 D38 3.07429 0.00000 -0.00000 -0.00003 -0.00003 3.07426 D39 -1.01743 -0.00000 -0.00000 -0.00004 -0.00005 -1.01748 D40 1.10609 -0.00000 -0.00000 -0.00001 -0.00002 1.10607 D41 -3.10976 0.00000 -0.00000 -0.00003 -0.00003 -3.10979 D42 -3.13592 -0.00000 -0.00000 -0.00004 -0.00004 -3.13596 D43 -1.01240 -0.00000 -0.00000 -0.00001 -0.00001 -1.01241 D44 1.05493 -0.00000 -0.00000 -0.00002 -0.00002 1.05491 D45 1.04181 -0.00000 -0.00000 -0.00004 -0.00004 1.04177 D46 -3.11785 -0.00000 -0.00000 -0.00001 -0.00001 -3.11787 D47 -1.05052 0.00000 -0.00000 -0.00002 -0.00002 -1.05054 D48 -0.03146 -0.00000 -0.00000 0.00003 0.00002 -0.03143 D49 -3.13954 0.00000 -0.00000 0.00005 0.00005 -3.13950 D50 2.04319 -0.00000 -0.00000 0.00002 0.00001 2.04320 D51 -1.06490 -0.00000 -0.00000 0.00004 0.00004 -1.06486 D52 -2.12678 0.00000 -0.00000 0.00002 0.00002 -2.12676 D53 1.04832 0.00000 -0.00000 0.00005 0.00005 1.04837 D54 0.99090 -0.00000 -0.00000 0.00014 0.00014 0.99104 D55 3.08909 0.00000 -0.00000 0.00015 0.00015 3.08925 D56 -1.09656 0.00000 0.00000 0.00015 0.00015 -1.09642 D57 -1.14298 0.00000 0.00000 0.00012 0.00012 -1.14285 D58 0.95521 0.00000 0.00000 0.00014 0.00014 0.95535 D59 3.05274 0.00000 0.00000 0.00013 0.00013 3.05288 D60 3.06953 -0.00000 0.00000 0.00013 0.00013 3.06967 D61 -1.11546 0.00000 0.00000 0.00015 0.00015 -1.11531 D62 0.98207 0.00000 0.00000 0.00014 0.00014 0.98221 D63 2.39220 0.00000 0.00001 0.00001 0.00002 2.39222 D64 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0.00515 0.00000 0.00000 0.00002 0.00003 0.00517 D83 0.00936 0.00000 0.00000 -0.00001 -0.00001 0.00935 D84 -3.13739 0.00000 0.00000 0.00003 0.00003 -3.13736 D85 0.00666 0.00000 0.00000 0.00004 0.00004 0.00670 D86 3.13845 0.00000 0.00000 0.00004 0.00004 3.13849 D87 -3.11429 -0.00000 -0.00000 -0.00002 -0.00002 -3.11431 D88 0.01750 -0.00000 0.00000 -0.00002 -0.00002 0.01748 D89 3.14112 -0.00000 0.00000 -0.00003 -0.00003 3.14109 D90 0.00251 -0.00000 0.00000 -0.00002 -0.00002 0.00248 D91 0.00926 -0.00000 -0.00000 -0.00003 -0.00003 0.00923 D92 -3.12935 -0.00000 -0.00000 -0.00002 -0.00002 -3.12938 D93 3.13895 -0.00000 -0.00000 -0.00000 -0.00000 3.13895 D94 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D95 -0.00562 -0.00000 -0.00000 -0.00001 -0.00001 -0.00563 D96 3.13755 -0.00000 -0.00000 -0.00001 -0.00001 3.13754 D97 -0.00038 0.00000 0.00000 0.00003 0.00003 -0.00036 D98 -3.13678 -0.00000 -0.00000 -0.00002 -0.00002 -3.13679 D99 3.13962 0.00000 0.00000 0.00003 0.00003 3.13964 D100 0.00323 -0.00000 0.00000 -0.00002 -0.00002 0.00321 D101 -3.11104 0.00000 0.00000 0.00001 0.00001 -3.11102 D102 0.01924 0.00000 0.00000 0.00003 0.00003 0.01927 D103 -0.00132 -0.00000 -0.00000 -0.00001 -0.00001 -0.00134 D104 3.12895 -0.00000 -0.00000 0.00000 0.00000 3.12896 D105 -0.02424 0.00000 -0.00000 -0.00003 -0.00003 -0.02427 D106 3.10848 -0.00000 -0.00000 -0.00002 -0.00002 3.10846 D107 -3.13342 0.00000 0.00000 -0.00000 -0.00000 -3.13342 D108 -0.00070 0.00000 0.00000 0.00000 0.00001 -0.00069 D109 -3.14079 -0.00000 -0.00000 0.00001 0.00001 -3.14078 D110 0.00246 -0.00000 -0.00000 0.00001 0.00000 0.00247 D111 0.01220 0.00000 0.00000 -0.00000 -0.00000 0.01220 D112 -3.12774 0.00000 0.00000 -0.00001 -0.00001 -3.12775 D113 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 D114 -0.00177 -0.00000 0.00000 -0.00001 -0.00001 -0.00178 D115 -0.00148 0.00000 0.00000 0.00001 0.00001 -0.00148 D116 3.13816 -0.00000 -0.00000 -0.00000 -0.00000 3.13816 D117 -0.00055 -0.00000 0.00000 -0.00001 -0.00001 -0.00056 D118 3.14123 -0.00000 -0.00000 -0.00000 -0.00000 3.14122 D119 -3.14016 0.00000 0.00000 -0.00001 -0.00000 -3.14016 D120 0.00162 0.00000 -0.00000 0.00000 0.00000 0.00162 D121 3.13450 -0.00000 -0.00000 0.00001 0.00001 3.13451 D122 0.00165 -0.00000 -0.00000 0.00001 0.00001 0.00166 D123 -0.00727 -0.00000 -0.00000 0.00000 0.00000 -0.00727 D124 -3.14012 0.00000 -0.00000 -0.00000 -0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000541 0.000006 NO RMS Displacement 0.000122 0.000004 NO Predicted change in Energy=-4.302882D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003798 7.876232 6.631003 2 9 0 -2.037018 10.799035 2.859977 3 9 0 2.342068 9.517082 -0.057507 4 8 0 1.068382 8.393965 4.422421 5 7 0 1.132497 11.116029 5.112656 6 7 0 2.111585 10.809579 5.992580 7 7 0 2.806359 12.409992 4.557043 8 7 0 -0.505621 7.375389 6.474966 9 7 0 3.790113 4.382918 12.017781 10 6 0 3.088022 11.611585 5.620187 11 6 0 1.571684 12.064854 4.263194 12 6 0 -0.112576 10.386898 5.120478 13 6 0 -0.073939 9.166328 4.164584 14 6 0 -1.363355 8.304934 4.347071 15 6 0 -1.347296 7.085095 3.417837 16 6 0 -1.492584 7.846319 5.774414 17 6 0 -2.215684 7.206208 8.006527 18 6 0 -0.890192 7.012965 7.750567 19 6 0 3.003412 4.832054 11.298672 20 6 0 0.112443 6.461185 8.677323 21 6 0 -0.129278 6.399453 10.052942 22 6 0 0.812379 5.864750 10.913992 23 6 0 2.024364 5.386632 10.408553 24 6 0 2.280275 5.453644 9.037177 25 6 0 1.330400 5.986977 8.182836 26 6 0 0.038737 9.658109 2.727438 27 6 0 1.154972 9.346354 1.957285 28 6 0 1.257131 9.832174 0.665164 29 6 0 0.283221 10.631485 0.093094 30 6 0 -0.835607 10.950882 0.852046 31 6 0 -0.934576 10.461821 2.140544 32 1 0 4.037231 11.627427 6.136121 33 1 0 0.962395 12.462258 3.464100 34 1 0 0.964532 8.014172 5.312971 35 1 0 -2.224962 8.931407 4.106336 36 1 0 -2.763540 6.975102 8.907067 37 1 0 -1.054902 6.790316 10.460567 38 1 0 0.620437 5.822233 11.979883 39 1 0 3.222422 5.085754 8.647546 40 1 0 1.524217 6.036153 7.118527 41 1 0 1.941916 8.734598 2.376173 42 1 0 0.407281 10.991460 -0.920750 43 1 0 -1.632838 11.572325 0.462458 44 1 0 -0.928055 11.056574 4.845684 45 1 0 -0.261751 10.050254 6.145840 46 1 0 -0.449755 6.493739 3.603872 47 1 0 -2.225987 6.459220 3.588216 48 1 0 -1.344522 7.399089 2.372507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.868067 0.000000 3 F 8.718190 5.415857 0.000000 4 O 4.661387 4.227186 4.790973 0.000000 5 N 5.469059 3.901394 5.545293 2.808944 0.000000 6 N 5.931210 5.198483 6.190898 3.064125 1.351589 7 N 7.655993 5.378989 5.466129 4.378032 2.187432 8 N 2.552662 5.209096 7.441061 2.779914 4.304847 9 N 9.347612 12.609020 13.201100 9.010317 10.003922 10 C 7.216986 5.877503 6.097507 3.983298 2.080202 11 C 6.639737 4.073580 5.074750 3.708650 1.347122 12 C 4.116345 2.997200 5.795980 2.419447 1.442879 13 C 4.041243 2.867301 4.877106 1.402826 2.481061 14 C 2.844501 2.980907 5.882157 2.434532 3.836359 15 C 3.700585 3.818413 5.621742 2.925378 5.026950 16 C 1.737357 4.184361 7.176859 2.947261 4.244995 17 C 1.721082 6.279117 9.546826 5.004166 5.905211 18 C 2.542830 6.290263 8.813860 4.101186 5.280623 19 C 8.193945 11.498799 12.302425 7.982129 9.014181 20 C 3.987573 7.568265 9.518770 4.770078 5.951045 21 C 4.706740 8.644914 10.865005 6.092227 6.945833 22 C 6.078920 9.865769 11.664187 6.971582 7.831597 23 C 6.763905 10.137551 11.256108 6.766958 7.852894 24 C 6.291266 9.239590 9.961357 5.604475 6.984402 25 C 4.976218 7.926427 9.021550 4.472468 5.980999 26 C 5.260221 2.372349 3.616786 2.351849 3.001850 27 C 6.426529 3.621317 2.344724 2.644133 3.617820 28 C 7.587652 4.074732 1.341128 4.027537 4.630767 29 C 7.819218 3.614861 2.345938 4.936198 5.113908 30 C 6.895714 2.344831 3.602872 4.786499 4.696116 31 C 5.579532 1.358925 4.057136 3.673531 3.678890 32 H 7.993277 6.950961 6.759301 4.712335 3.121936 33 H 6.840439 3.482493 4.793670 4.180983 2.135182 34 H 4.183764 4.773044 5.744421 0.973708 3.112854 35 H 2.844982 2.253168 6.207927 3.351845 4.130107 36 H 2.459721 7.191495 10.625087 6.067030 6.835491 37 H 4.432039 8.648893 11.384399 6.598426 7.217802 38 H 6.779713 10.723960 12.708842 7.995604 8.685925 39 H 7.114705 9.685001 9.807631 5.782372 7.295715 40 H 4.911873 7.314553 8.017556 3.610547 5.475592 41 H 6.580308 4.508645 2.587508 2.250827 3.716815 42 H 8.852631 4.506165 2.581159 5.977752 6.078112 43 H 7.320628 2.551360 4.504915 5.751510 5.429515 44 H 4.196505 2.288921 6.091389 3.354758 2.078626 45 H 3.532786 3.809087 6.748753 2.735456 2.036486 46 H 4.194990 4.648478 5.508228 2.566247 5.113269 47 H 3.445499 4.404547 6.596131 3.910500 5.940472 48 H 4.595177 3.503828 4.897122 3.318739 5.240199 6 7 8 9 10 6 N 0.000000 7 N 2.259381 0.000000 8 N 4.344665 6.324150 0.000000 9 N 8.967857 11.002922 7.624369 0.000000 10 C 1.317316 1.359067 5.620522 9.678624 0.000000 11 C 2.204083 1.315253 5.585535 11.138544 2.084745 12 C 2.426131 3.595908 3.325403 9.942410 3.463148 13 C 3.289127 4.355629 2.954941 9.974197 4.253946 14 C 4.588698 5.855092 2.475419 10.038936 5.689422 15 C 5.697802 6.848736 3.184137 10.375633 6.709062 16 C 4.671032 6.386706 1.298709 8.881535 5.931523 17 C 5.980428 8.012443 2.301873 7.754400 7.295976 18 C 5.149316 7.279491 1.380726 6.857953 6.442982 19 C 8.042435 10.144631 6.484597 1.156606 8.843890 20 C 5.487526 7.721541 2.463361 5.385454 6.687808 21 C 6.399782 8.657335 3.727733 4.825830 7.560864 22 C 7.096447 9.339537 4.870740 3.504436 8.138122 23 C 6.994053 9.174926 5.082232 2.591317 7.925267 24 C 6.163121 8.290908 4.244908 3.508570 7.088619 25 C 5.353967 7.521965 2.866266 4.830113 6.425934 26 C 4.035310 4.310457 4.421663 11.323026 4.634889 27 C 4.397698 4.344157 5.201126 11.523595 4.720679 28 C 5.483318 4.918534 6.549571 12.844933 5.574112 29 C 6.178881 5.427352 7.207824 13.911903 6.275051 30 C 5.927141 5.396287 6.671602 13.755329 6.210198 31 C 4.923232 4.861011 5.338284 12.523400 5.441614 32 H 2.097044 2.149638 6.231544 9.334768 1.080480 33 H 3.231903 2.144168 6.090700 12.101123 3.144940 34 H 3.097079 4.825660 1.979804 8.131690 4.188672 35 H 5.088328 6.133342 3.314775 10.929814 6.140268 36 H 6.853050 8.915409 3.342685 7.703656 8.157287 37 H 6.792939 9.018963 4.065591 5.629800 7.989852 38 H 7.933784 10.162450 5.829614 3.481366 8.947140 39 H 6.406635 8.399393 4.884755 3.489231 7.195098 40 H 4.939468 6.987912 2.515545 5.645366 5.981300 41 H 4.172857 4.360273 4.963667 10.738415 4.484891 42 H 7.122631 6.146058 8.282873 14.917170 7.096111 43 H 6.721960 6.097031 7.418568 14.649965 6.992155 44 H 3.258188 3.982575 4.047732 10.873719 4.127562 45 H 2.496555 4.184010 2.706048 9.111311 3.732967 46 H 5.558135 6.820034 3.003933 9.655357 6.540164 47 H 6.597054 7.853332 3.483153 10.562294 7.675576 48 H 6.056487 6.863757 4.187420 11.335478 6.923871 11 12 13 14 15 11 C 0.000000 12 C 2.527292 0.000000 13 C 3.334554 1.550812 0.000000 14 C 4.770585 2.548956 1.561376 0.000000 15 C 5.833787 3.914770 2.551588 1.533539 0.000000 16 C 5.428587 2.964219 2.519232 1.504771 2.480731 17 C 7.208546 4.782168 4.815566 3.914752 4.671707 18 C 6.613939 4.348043 4.261751 3.671084 4.357373 19 C 10.191231 8.873316 8.896698 8.913715 9.279678 20 C 7.281141 5.302169 5.264727 4.932390 5.493842 21 C 8.277150 6.342648 6.506260 6.140909 6.780729 22 C 9.124195 7.407439 7.565744 7.335719 7.895935 23 C 9.086748 7.585044 7.594480 7.532243 7.944997 24 C 8.185420 6.738193 6.562660 6.588094 6.884613 25 C 7.236187 5.551533 5.312889 5.228990 5.575046 26 C 3.240508 2.506126 1.523132 2.533802 3.003022 27 C 3.589026 3.563033 2.532746 3.624583 3.675303 28 C 4.246131 4.694001 3.802767 4.770309 4.680459 29 C 4.593955 5.048868 4.341806 5.120583 5.127318 30 C 4.321101 4.365818 3.838968 4.415287 4.667914 31 C 3.654682 3.092136 2.552594 3.115248 3.633744 32 H 3.126998 4.448746 5.181282 6.588322 7.550827 33 H 1.080609 2.864660 3.525312 4.844801 5.852410 34 H 4.228320 2.612861 1.929943 2.537038 3.130378 35 H 4.925202 2.758462 2.164597 1.092148 2.157127 36 H 8.140350 5.745104 5.875932 4.952024 5.670052 37 H 8.551441 6.506914 6.800524 6.305874 7.054958 38 H 9.971082 8.271934 8.529011 8.267953 8.875552 39 H 8.405671 7.187805 6.900292 7.063041 7.227001 40 H 6.670863 5.059671 4.591065 4.600697 4.800102 41 H 3.845585 3.805554 2.729189 3.872191 3.824244 42 H 5.420451 6.093619 5.424325 6.172723 6.096029 43 H 4.995713 5.041190 4.682385 5.083177 5.380617 44 H 2.757647 1.090407 2.183219 2.830128 4.241127 45 H 3.311262 1.089472 2.177608 2.737744 4.172839 46 H 5.963073 4.191714 2.756513 2.160425 1.090821 47 H 6.804486 4.716035 3.505987 2.174088 1.092175 48 H 5.817930 4.242173 2.819406 2.172513 1.091474 16 17 18 19 20 16 C 0.000000 17 C 2.432067 0.000000 18 C 2.227676 1.363741 0.000000 19 C 7.734159 6.611641 5.701366 0.000000 20 C 3.594661 2.534798 1.472621 4.228859 0.000000 21 C 4.717820 3.031791 2.501263 3.717840 1.398058 22 C 5.971159 4.407043 3.771525 2.452563 2.418333 23 C 6.316188 5.201788 4.266671 1.434714 2.794149 24 C 5.532177 4.934305 3.760147 2.454315 2.417464 25 C 4.150529 3.753974 2.484056 3.720383 1.397430 26 C 3.861552 6.242036 5.752523 10.273566 6.754767 27 C 4.881611 7.248095 6.571874 10.538366 7.387150 28 C 6.132616 8.535324 7.922239 11.879486 8.767472 29 C 6.571760 8.977721 8.550292 12.907278 9.545133 30 C 5.856589 8.192301 7.943536 12.700792 9.071446 31 C 4.511899 6.830082 6.585510 11.448726 7.735038 32 H 6.708686 7.883182 6.941123 8.596383 6.967907 33 H 5.715888 7.639365 7.176397 11.125030 7.994560 34 H 2.505698 4.245212 3.222467 7.078949 3.802195 35 H 2.120442 4.264726 4.329255 9.791337 5.697313 36 H 3.491113 1.079133 2.201899 6.600770 2.930557 37 H 4.823561 2.746397 2.724115 4.583352 2.156613 38 H 6.860731 5.074103 4.646176 2.668908 3.401943 39 H 6.173078 5.871987 4.629504 2.672228 3.400687 40 H 3.766222 4.018014 2.680113 4.594724 2.145601 41 H 4.912521 7.163973 6.314188 9.796306 6.944053 42 H 7.637187 10.045116 9.628271 13.928118 10.617595 43 H 6.489967 8.735884 8.628779 13.577541 9.831265 44 H 3.389244 5.145313 4.979012 9.789900 6.073030 45 H 2.551517 3.920282 3.492164 8.027613 4.407929 46 H 2.761922 4.796821 4.202221 8.596250 5.104609 47 H 2.690982 4.481024 4.406376 9.457559 5.600649 48 H 3.434371 5.704236 5.411011 10.255273 6.538586 21 22 23 24 25 21 C 0.000000 22 C 1.383486 0.000000 23 C 2.406334 1.397488 0.000000 24 C 2.780697 2.417883 1.396658 0.000000 25 C 2.407923 2.782534 2.407450 1.384415 0.000000 26 C 8.019356 9.055813 9.010425 7.906631 6.701266 27 C 8.710522 9.615692 9.373322 8.157474 7.076276 28 C 10.091386 10.998942 10.737091 9.503102 8.444306 29 C 10.829535 11.836115 11.702511 10.525915 9.386798 30 C 10.289358 11.394181 11.422221 10.340441 9.114408 31 C 8.930698 10.057748 10.142625 9.109371 7.852620 32 H 7.748097 8.150839 7.826419 7.044048 6.582603 33 H 9.020100 9.952412 9.970842 9.050783 8.020672 34 H 5.125530 6.001217 5.830280 4.707143 3.532634 35 H 6.794468 8.060645 8.386903 7.530285 6.158581 36 H 2.929801 4.248273 5.263242 5.269898 4.273317 37 H 1.084302 2.132839 3.384511 3.864729 3.394565 38 H 2.146709 1.083869 2.151705 3.398593 3.866361 39 H 3.864562 3.398812 2.151050 1.083880 2.146603 40 H 3.387746 3.865443 3.390619 2.142932 1.082930 41 H 8.287070 9.077788 8.702574 7.432908 6.452961 42 H 11.907827 12.903813 12.742926 11.547114 10.429396 43 H 10.999849 12.156894 12.270401 11.237283 9.979035 44 H 7.031526 8.173647 8.474110 7.697716 6.475957 45 H 5.348957 6.434864 6.719108 5.995878 4.816069 46 H 6.457716 7.444895 7.324660 6.168928 4.938894 47 H 6.796502 7.953117 8.107585 7.142042 5.829360 48 H 7.839972 8.942225 8.943009 7.832096 6.550511 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401616 1.384209 0.000000 29 C 2.819043 2.426256 1.383714 0.000000 30 C 2.439843 2.785402 2.380333 1.389171 0.000000 31 C 1.392026 2.375723 2.716023 2.388277 1.381739 32 H 5.611174 5.565373 6.394002 7.183500 7.219675 33 H 3.042872 3.466473 3.852046 3.895727 3.512819 34 H 3.200719 3.615468 4.999286 5.878914 5.636011 35 H 2.748416 4.026730 4.977752 5.028654 4.074186 36 H 7.296513 8.323283 9.605083 10.016887 9.187335 37 H 8.319950 9.150010 10.514196 11.136860 10.472921 38 H 10.032948 10.637557 12.021142 12.827251 12.339038 39 H 8.129573 8.196747 9.492591 10.610028 10.565848 40 H 5.882761 6.142654 7.491796 8.486098 8.306149 41 H 2.144376 1.081200 2.145030 3.400280 3.866460 42 H 3.901657 3.398309 2.140401 1.082983 2.165461 43 H 3.404192 3.867989 3.379517 2.166308 1.083304 44 H 2.716129 3.950533 4.873494 4.922906 3.996106 45 H 3.453917 4.477341 5.691430 6.104962 5.400435 46 H 3.319638 3.663852 4.763886 5.475743 5.252385 47 H 4.012831 4.735648 5.661551 5.993313 5.440112 48 H 2.672556 3.195578 3.950129 4.277108 3.896926 31 32 33 34 35 31 C 0.000000 32 H 6.483991 0.000000 33 H 3.058112 4.158275 0.000000 34 H 4.434173 4.814008 4.817033 0.000000 35 H 2.805637 7.113621 4.799857 3.531311 0.000000 36 H 7.828675 8.693259 8.580057 5.281639 5.211930 37 H 9.094900 8.247927 9.229896 5.663363 6.806582 38 H 10.988923 8.917641 10.803954 7.026429 8.930621 39 H 9.408709 7.054407 9.294550 4.979266 8.067566 40 H 7.100177 6.208277 7.413859 2.736026 5.613567 41 H 3.363484 5.186137 4.004810 3.177904 4.516090 42 H 3.384172 7.961182 4.658145 6.930661 6.036896 43 H 2.129968 8.021420 4.066580 6.552424 4.539043 44 H 2.769758 5.161896 2.731030 3.613372 2.597102 45 H 4.082215 4.579172 3.808941 2.518546 3.043944 46 H 4.257000 7.273244 6.134894 2.689413 3.057131 47 H 4.447956 8.510587 6.798357 3.946146 2.525898 48 H 3.098740 7.810691 5.670020 3.788982 2.475749 36 37 38 39 40 36 H 0.000000 37 H 2.316668 0.000000 38 H 4.714085 2.460135 0.000000 39 H 6.282414 4.948542 4.291526 0.000000 40 H 4.739764 4.288338 4.949278 2.474885 0.000000 41 H 8.239522 8.838471 10.122224 7.367759 5.472294 42 H 11.080218 12.219737 13.899377 11.591147 9.509606 43 H 9.681135 11.097919 13.068737 11.517153 9.215175 44 H 6.043365 7.052940 8.982925 8.205566 6.031922 45 H 4.831137 5.465634 7.258820 6.560812 4.499868 46 H 5.805961 6.889733 8.470761 6.395776 4.056939 47 H 5.370780 6.979275 8.884141 7.560978 5.167796 48 H 6.700288 8.116107 9.932230 8.098432 5.710689 41 42 43 44 45 41 H 0.000000 42 H 4.279981 0.000000 43 H 4.949128 2.532341 0.000000 44 H 4.441486 5.919386 4.469384 0.000000 45 H 4.560427 7.160320 6.041309 1.773992 0.000000 46 H 3.499826 6.437096 6.087709 4.752929 4.375585 47 H 4.900797 6.914194 6.022129 4.939790 4.826510 48 H 3.547431 5.178753 4.598621 4.434777 4.736994 46 47 48 46 H 0.000000 47 H 1.776636 0.000000 48 H 1.771023 1.771520 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338008 0.0735418 0.0655835 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1354179783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0943116265 Hartrees. 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-44707.chk" B after Tr= 0.000147 -0.000043 0.000040 Rot= 1.000000 0.000001 0.000001 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004294 -0.000000286 -0.000000367 2 9 0.000001438 -0.000001471 0.000000326 3 9 0.000000789 0.000000340 0.000000335 4 8 -0.000001262 0.000003543 -0.000005037 5 7 -0.000001941 -0.000000277 -0.000002473 6 7 0.000001941 0.000005827 0.000004021 7 7 -0.000003787 -0.000003735 0.000001177 8 7 0.000003720 0.000003729 -0.000001386 9 7 0.000000068 -0.000000211 0.000001884 10 6 0.000006366 -0.000002075 0.000000771 11 6 0.000000328 0.000004139 -0.000002585 12 6 -0.000001695 -0.000007556 -0.000001157 13 6 0.000001281 0.000002770 0.000002533 14 6 -0.000005124 0.000003242 0.000001092 15 6 0.000000140 0.000001031 -0.000000713 16 6 0.000000260 -0.000002416 -0.000003835 17 6 -0.000005953 0.000002101 -0.000001911 18 6 -0.000001674 -0.000002235 0.000003193 19 6 -0.000003537 0.000001938 -0.000006488 20 6 0.000000429 -0.000000914 0.000001938 21 6 -0.000001830 -0.000004842 0.000000571 22 6 0.000001672 0.000000105 -0.000000777 23 6 -0.000001090 0.000000515 0.000001292 24 6 0.000001017 -0.000001495 0.000003002 25 6 0.000001960 0.000003184 0.000001966 26 6 0.000000281 0.000002791 0.000002447 27 6 -0.000000315 -0.000000553 -0.000000238 28 6 0.000000507 -0.000001136 0.000000535 29 6 -0.000000447 0.000001461 0.000000688 30 6 0.000000201 -0.000001468 0.000000824 31 6 -0.000000880 -0.000001112 0.000001896 32 1 -0.000001248 0.000000163 0.000000247 33 1 -0.000000711 0.000001235 0.000000350 34 1 -0.000002159 -0.000000669 -0.000000148 35 1 0.000001633 0.000000731 -0.000000463 36 1 0.000000380 -0.000000559 -0.000001017 37 1 0.000001687 0.000000485 -0.000000032 38 1 0.000000509 0.000000504 -0.000000979 39 1 -0.000000501 0.000000006 0.000000559 40 1 0.000000052 -0.000001221 -0.000001744 41 1 0.000001037 0.000000405 0.000000255 42 1 0.000000472 0.000000095 0.000000050 43 1 0.000000475 -0.000000409 0.000000294 44 1 0.000000054 0.000000065 -0.000002815 45 1 -0.000000880 -0.000002606 0.000000174 46 1 0.000001968 -0.000000931 0.000000384 47 1 0.000000648 -0.000001267 -0.000000052 48 1 -0.000000572 -0.000000964 0.000001413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007556 RMS 0.000002147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007236 RMS 0.000001665 Search for a local minimum. Step number 88 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 DE= 2.41D-09 DEPred=-4.30D-11 R=-5.59D+01 Trust test=-5.59D+01 RLast= 5.91D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 ITU= 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00003 0.00088 0.00224 0.00284 0.00360 Eigenvalues --- 0.00505 0.00843 0.00933 0.01222 0.01444 Eigenvalues --- 0.01606 0.01740 0.01873 0.01946 0.02026 Eigenvalues --- 0.02092 0.02148 0.02165 0.02174 0.02190 Eigenvalues --- 0.02200 0.02240 0.02254 0.02258 0.02275 Eigenvalues --- 0.02288 0.02358 0.02380 0.02407 0.02576 Eigenvalues --- 0.02706 0.02971 0.03805 0.04275 0.04435 Eigenvalues --- 0.04898 0.05155 0.05272 0.05333 0.05489 Eigenvalues --- 0.05564 0.05765 0.06333 0.06536 0.06936 Eigenvalues --- 0.07341 0.07918 0.08381 0.09618 0.11922 Eigenvalues --- 0.13205 0.14113 0.14726 0.15183 0.15538 Eigenvalues --- 0.15553 0.15717 0.15921 0.15941 0.15983 Eigenvalues --- 0.15997 0.16001 0.16048 0.16623 0.17379 Eigenvalues --- 0.18471 0.18720 0.19677 0.20571 0.20906 Eigenvalues --- 0.21770 0.22083 0.22492 0.22855 0.23029 Eigenvalues --- 0.23104 0.23391 0.24024 0.24241 0.24356 Eigenvalues --- 0.24959 0.25012 0.25378 0.25847 0.26300 Eigenvalues --- 0.26677 0.27912 0.28066 0.30191 0.30248 Eigenvalues --- 0.32130 0.32497 0.34052 0.34466 0.34566 Eigenvalues --- 0.34660 0.34670 0.35094 0.35197 0.35380 Eigenvalues --- 0.35528 0.35570 0.35584 0.35652 0.35783 Eigenvalues --- 0.35971 0.36062 0.36527 0.36728 0.37374 Eigenvalues --- 0.37823 0.39381 0.40047 0.40975 0.42498 Eigenvalues --- 0.43025 0.43833 0.44507 0.44929 0.45301 Eigenvalues --- 0.45558 0.46339 0.47234 0.47535 0.47733 Eigenvalues --- 0.48312 0.48777 0.50244 0.51142 0.51838 Eigenvalues --- 0.51891 0.52854 0.53812 0.55696 0.56875 Eigenvalues --- 0.63776 0.64850 1.29902 Eigenvalue 1 is 2.88D-05 Eigenvector: D12 D66 D60 D62 D61 1 0.20690 0.20430 0.20281 0.20233 0.20152 D16 D57 D59 D58 D68 1 0.20022 0.19628 0.19580 0.19499 0.19325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.53613005D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.00415 1.01356 -0.01771 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012011 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 3.28313 -0.00000 -0.00001 0.00000 -0.00001 3.28311 R2 3.25237 -0.00000 -0.00001 0.00000 -0.00001 3.25236 R3 2.56800 -0.00000 -0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 -0.00000 0.00000 0.00000 2.53436 R5 2.65096 -0.00001 -0.00001 -0.00000 -0.00001 2.65095 R6 1.84004 0.00000 0.00000 -0.00000 0.00000 1.84004 R7 2.55413 0.00001 0.00001 0.00000 0.00001 2.55414 R8 2.54569 0.00000 0.00001 -0.00000 0.00001 2.54570 R9 2.72665 0.00000 0.00001 -0.00000 0.00001 2.72666 R10 2.48937 -0.00000 -0.00000 -0.00000 -0.00000 2.48936 R11 2.56826 0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48547 -0.00000 -0.00001 -0.00000 -0.00001 2.48546 R13 2.45420 0.00000 0.00000 -0.00000 0.00000 2.45421 R14 2.60919 0.00001 0.00001 0.00000 0.00002 2.60921 R15 2.18567 0.00000 0.00000 -0.00000 0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 0.00000 -0.00000 2.04181 R17 2.04205 0.00000 0.00000 -0.00000 0.00000 2.04205 R18 2.93061 -0.00001 -0.00002 -0.00000 -0.00003 2.93058 R19 2.06057 0.00000 0.00000 -0.00000 0.00000 2.06057 R20 2.05880 0.00000 0.00000 -0.00000 0.00000 2.05881 R21 2.95057 -0.00000 0.00000 0.00000 0.00000 2.95057 R22 2.87830 -0.00001 -0.00002 -0.00000 -0.00002 2.87829 R23 2.89797 0.00000 0.00000 -0.00000 0.00000 2.89797 R24 2.84360 -0.00000 -0.00001 -0.00000 -0.00001 2.84359 R25 2.06386 -0.00000 -0.00001 -0.00000 -0.00001 2.06385 R26 2.06135 0.00000 0.00001 -0.00000 0.00001 2.06136 R27 2.06391 0.00000 0.00000 -0.00000 0.00000 2.06391 R28 2.06259 -0.00000 -0.00000 0.00000 -0.00000 2.06258 R29 2.57710 0.00000 0.00001 -0.00000 0.00001 2.57710 R30 2.03927 -0.00000 -0.00000 0.00000 -0.00000 2.03926 R31 2.78285 0.00000 0.00000 0.00000 0.00001 2.78286 R32 2.71122 -0.00001 -0.00001 0.00000 -0.00001 2.71120 R33 2.64195 -0.00000 -0.00000 0.00000 -0.00000 2.64195 R34 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R35 2.61441 -0.00000 -0.00000 0.00000 -0.00000 2.61441 R36 2.04903 -0.00000 -0.00000 0.00000 -0.00000 2.04903 R37 2.64087 -0.00000 -0.00001 0.00000 -0.00001 2.64086 R38 2.04822 -0.00000 -0.00000 0.00000 -0.00000 2.04821 R39 2.63930 -0.00000 -0.00001 0.00000 -0.00001 2.63929 R40 2.61617 -0.00000 -0.00000 0.00000 -0.00000 2.61617 R41 2.04824 -0.00000 -0.00000 0.00000 -0.00000 2.04824 R42 2.04644 0.00000 0.00000 0.00000 0.00000 2.04644 R43 2.62958 -0.00000 0.00000 -0.00000 -0.00000 2.62958 R44 2.63055 -0.00000 -0.00001 -0.00000 -0.00001 2.63054 R45 2.61578 -0.00000 -0.00000 0.00000 -0.00000 2.61577 R46 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R47 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 -0.00000 0.00000 -0.00000 2.62515 R49 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 -0.00000 -0.00000 2.61111 R51 2.04715 -0.00000 -0.00000 0.00000 -0.00000 2.04715 A1 1.55983 0.00000 0.00001 0.00000 0.00001 1.55983 A2 1.87130 -0.00000 -0.00001 0.00000 -0.00001 1.87129 A3 1.91140 -0.00000 -0.00001 0.00000 -0.00000 1.91139 A4 2.10248 0.00000 0.00000 -0.00000 0.00000 2.10248 A5 2.26616 -0.00000 -0.00000 -0.00000 -0.00000 2.26616 A6 1.78735 0.00000 0.00001 -0.00000 0.00001 1.78736 A7 1.78765 0.00000 0.00001 -0.00000 0.00001 1.78766 A8 1.96261 -0.00000 -0.00001 0.00000 -0.00001 1.96260 A9 2.00996 -0.00000 -0.00001 0.00000 -0.00001 2.00995 A10 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A11 2.14956 0.00000 0.00001 -0.00000 0.00001 2.14956 A12 1.92836 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A13 2.14302 0.00000 0.00001 0.00000 0.00001 2.14303 A14 2.21180 0.00000 -0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 -0.00000 0.00000 0.00000 0.00000 1.95291 A16 1.91094 -0.00000 -0.00001 0.00000 -0.00001 1.91093 A17 1.85397 0.00000 0.00002 -0.00000 0.00001 1.85398 A18 1.92481 -0.00000 -0.00002 0.00000 -0.00002 1.92479 A19 1.91806 -0.00000 -0.00001 -0.00000 -0.00001 1.91805 A20 1.90133 0.00000 0.00002 0.00000 0.00002 1.90135 A21 1.91806 0.00000 0.00001 -0.00000 0.00000 1.91807 A22 1.92542 0.00000 0.00000 0.00000 0.00000 1.92542 A23 1.86602 -0.00000 -0.00000 -0.00000 -0.00000 1.86601 A24 1.91941 -0.00000 -0.00000 -0.00000 -0.00000 1.91940 A25 1.90637 -0.00000 0.00001 0.00000 0.00001 1.90638 A26 1.92783 -0.00000 -0.00001 0.00000 -0.00001 1.92782 A27 1.93839 0.00000 -0.00001 -0.00000 -0.00001 1.93838 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88523 -0.00000 -0.00000 0.00000 -0.00000 1.88523 A30 1.91053 -0.00000 -0.00002 -0.00000 -0.00002 1.91050 A31 1.90813 0.00000 0.00002 0.00000 0.00002 1.90815 A32 1.89247 -0.00000 0.00001 -0.00000 0.00001 1.89248 A33 1.91399 -0.00000 -0.00001 -0.00000 -0.00001 1.91398 A34 1.93144 0.00000 0.00001 0.00000 0.00001 1.93145 A35 1.92999 0.00000 0.00001 -0.00000 0.00001 1.93000 A36 1.90150 -0.00000 -0.00001 0.00000 -0.00001 1.90149 A37 1.89357 0.00000 0.00001 0.00000 0.00001 1.89358 A38 1.89263 -0.00000 -0.00000 0.00000 -0.00000 1.89263 A39 1.98376 0.00000 0.00001 -0.00000 0.00001 1.98376 A40 2.13782 -0.00001 -0.00002 -0.00000 -0.00002 2.13780 A41 2.16147 0.00001 0.00002 0.00000 0.00002 2.16148 A42 1.92862 -0.00000 -0.00000 0.00000 -0.00000 1.92862 A43 2.11513 0.00000 0.00001 0.00000 0.00001 2.11514 A44 2.23919 0.00000 -0.00001 -0.00000 -0.00001 2.23918 A45 1.98988 -0.00000 -0.00000 -0.00000 -0.00000 1.98988 A46 2.08303 -0.00000 -0.00001 -0.00000 -0.00001 2.08302 A47 2.21022 0.00000 0.00001 0.00000 0.00001 2.21023 A48 2.11537 0.00000 0.00001 -0.00000 0.00001 2.11537 A49 2.09194 -0.00000 -0.00001 -0.00000 -0.00001 2.09193 A50 2.07588 -0.00000 0.00000 0.00000 0.00000 2.07588 A51 2.10804 -0.00000 -0.00000 -0.00000 -0.00000 2.10804 A52 2.09622 0.00000 0.00000 -0.00000 0.00000 2.09622 A53 2.07874 -0.00000 -0.00000 0.00000 -0.00000 2.07874 A54 2.09142 0.00000 -0.00000 -0.00000 -0.00000 2.09142 A55 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A56 2.08960 -0.00000 -0.00000 -0.00000 -0.00000 2.08959 A57 2.09402 -0.00000 -0.00000 -0.00000 -0.00000 2.09402 A58 2.09751 -0.00000 -0.00001 0.00000 -0.00001 2.09750 A59 2.09165 0.00000 0.00001 0.00000 0.00001 2.09166 A60 2.09290 -0.00000 -0.00000 -0.00000 -0.00000 2.09290 A61 2.08973 0.00000 0.00000 -0.00000 -0.00000 2.08973 A62 2.10055 0.00000 0.00000 0.00000 0.00000 2.10055 A63 2.10640 -0.00000 -0.00000 -0.00000 -0.00000 2.10640 A64 2.08099 0.00000 0.00000 0.00000 0.00000 2.08099 A65 2.09578 -0.00000 -0.00000 0.00000 -0.00000 2.09578 A66 2.10508 0.00000 0.00000 -0.00000 0.00000 2.10508 A67 2.13235 -0.00000 -0.00001 0.00000 -0.00001 2.13234 A68 2.04529 0.00000 0.00001 0.00000 0.00001 2.04530 A69 2.09118 -0.00000 -0.00000 -0.00000 -0.00000 2.09118 A70 2.09000 0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10194 0.00000 -0.00000 -0.00000 -0.00000 2.10194 A72 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 A73 2.07410 0.00000 0.00000 0.00000 0.00000 2.07411 A74 2.13734 -0.00000 -0.00000 -0.00000 -0.00000 2.13734 A75 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 A76 2.09257 -0.00000 -0.00000 -0.00000 -0.00000 2.09257 A77 2.12621 0.00000 0.00000 0.00000 0.00000 2.12621 A78 2.07805 0.00000 0.00000 -0.00000 0.00000 2.07805 A79 2.12719 0.00000 -0.00000 0.00000 -0.00000 2.12719 A80 2.07795 -0.00000 -0.00000 0.00000 -0.00000 2.07795 A81 2.07980 -0.00000 -0.00000 0.00000 0.00000 2.07980 A82 2.05326 0.00000 0.00000 -0.00000 0.00000 2.05327 A83 2.15009 -0.00000 -0.00000 -0.00000 -0.00000 2.15009 A84 3.13953 -0.00000 -0.00003 0.00000 -0.00003 3.13950 A85 3.14453 -0.00000 -0.00000 0.00000 -0.00000 3.14453 D1 -0.00086 -0.00000 -0.00003 0.00000 -0.00002 -0.00088 D2 3.12336 -0.00000 -0.00003 -0.00001 -0.00004 3.12332 D3 0.00785 0.00000 0.00000 0.00000 0.00001 0.00786 D4 -3.11160 0.00000 0.00002 -0.00000 0.00002 -3.11158 D5 1.15821 0.00000 0.00007 0.00000 0.00007 1.15828 D6 -0.96108 0.00000 0.00007 0.00000 0.00007 -0.96101 D7 -3.05795 0.00000 0.00008 0.00000 0.00008 -3.05787 D8 0.00900 -0.00000 -0.00003 0.00000 -0.00002 0.00897 D9 3.07345 -0.00000 -0.00010 0.00000 -0.00010 3.07335 D10 -0.01114 0.00000 0.00002 -0.00000 0.00002 -0.01112 D11 3.13151 0.00000 0.00003 0.00000 0.00003 3.13155 D12 -3.06611 0.00000 0.00010 -0.00000 0.00010 -3.06601 D13 0.07654 0.00000 0.00012 0.00000 0.00012 0.07666 D14 -1.59048 -0.00000 -0.00004 -0.00002 -0.00005 -1.59053 D15 2.55321 0.00000 -0.00000 -0.00002 -0.00002 2.55319 D16 0.50268 -0.00000 -0.00003 -0.00002 -0.00005 0.50263 D17 1.45637 -0.00000 -0.00013 -0.00002 -0.00014 1.45623 D18 -0.68313 0.00000 -0.00010 -0.00002 -0.00012 -0.68324 D19 -2.73365 -0.00000 -0.00012 -0.00002 -0.00014 -2.73379 D20 -0.00431 0.00000 0.00002 -0.00000 0.00002 -0.00429 D21 3.13073 0.00000 -0.00000 -0.00000 -0.00000 3.13073 D22 -0.00207 -0.00000 -0.00001 0.00000 -0.00001 -0.00208 D23 -3.13701 0.00000 0.00001 -0.00000 0.00001 -3.13699 D24 0.00781 -0.00000 -0.00001 0.00000 -0.00001 0.00781 D25 -3.13489 0.00000 -0.00002 -0.00000 -0.00002 -3.13491 D26 -0.00640 0.00000 0.00004 -0.00001 0.00003 -0.00636 D27 -3.13034 0.00000 0.00005 0.00000 0.00005 -3.13029 D28 0.01281 -0.00000 -0.00004 0.00001 -0.00003 0.01278 D29 -3.13983 -0.00000 -0.00005 0.00001 -0.00005 -3.13988 D30 0.88824 0.00000 0.00005 0.00000 0.00005 0.88829 D31 3.01112 0.00000 0.00005 0.00000 0.00006 3.01118 D32 -1.15373 0.00000 0.00004 0.00000 0.00005 -1.15368 D33 3.01982 -0.00000 0.00002 0.00000 0.00003 3.01985 D34 -1.14049 0.00000 0.00003 0.00000 0.00003 -1.14045 D35 0.97785 -0.00000 0.00002 0.00001 0.00003 0.97788 D36 -1.16696 -0.00000 0.00003 0.00001 0.00004 -1.16692 D37 0.95592 0.00000 0.00004 0.00001 0.00004 0.95596 D38 3.07426 -0.00000 0.00003 0.00001 0.00003 3.07429 D39 -1.01748 0.00000 0.00005 -0.00000 0.00005 -1.01743 D40 1.10607 0.00000 0.00002 -0.00000 0.00002 1.10609 D41 -3.10979 0.00000 0.00003 -0.00000 0.00003 -3.10976 D42 -3.13596 0.00000 0.00004 -0.00000 0.00004 -3.13592 D43 -1.01241 -0.00000 0.00001 -0.00000 0.00001 -1.01240 D44 1.05491 -0.00000 0.00002 -0.00000 0.00002 1.05493 D45 1.04177 0.00000 0.00004 -0.00000 0.00004 1.04181 D46 -3.11787 0.00000 0.00001 -0.00000 0.00001 -3.11786 D47 -1.05054 0.00000 0.00002 -0.00000 0.00002 -1.05052 D48 -0.03143 -0.00000 -0.00002 -0.00001 -0.00003 -0.03146 D49 -3.13950 -0.00000 -0.00005 -0.00000 -0.00005 -3.13954 D50 2.04320 0.00000 -0.00001 -0.00001 -0.00002 2.04318 D51 -1.06486 -0.00000 -0.00004 -0.00000 -0.00004 -1.06490 D52 -2.12676 -0.00000 -0.00002 -0.00001 -0.00003 -2.12679 D53 1.04837 -0.00000 -0.00005 -0.00000 -0.00005 1.04832 D54 0.99104 0.00000 -0.00014 0.00000 -0.00014 0.99091 D55 3.08925 -0.00000 -0.00015 0.00000 -0.00015 3.08910 D56 -1.09642 0.00000 -0.00015 0.00000 -0.00014 -1.09656 D57 -1.14285 -0.00000 -0.00012 0.00000 -0.00012 -1.14297 D58 0.95535 -0.00000 -0.00014 0.00000 -0.00013 0.95522 D59 3.05288 -0.00000 -0.00013 0.00000 -0.00013 3.05275 D60 3.06967 -0.00000 -0.00013 0.00000 -0.00013 3.06954 D61 -1.11531 -0.00000 -0.00015 0.00000 -0.00014 -1.11545 D62 0.98221 -0.00000 -0.00014 0.00000 -0.00014 0.98208 D63 2.39222 -0.00000 -0.00002 0.00001 -0.00001 2.39221 D64 -0.76853 -0.00000 -0.00003 0.00000 -0.00002 -0.76855 D65 -1.75104 -0.00000 -0.00004 0.00001 -0.00003 -1.75107 D66 1.37139 -0.00000 -0.00005 0.00000 -0.00005 1.37135 D67 0.32932 0.00000 -0.00003 0.00001 -0.00001 0.32931 D68 -2.83143 0.00000 -0.00003 0.00000 -0.00003 -2.83146 D69 -0.01317 0.00000 0.00002 -0.00000 0.00001 -0.01316 D70 3.14042 0.00000 0.00003 -0.00000 0.00003 3.14045 D71 3.10428 -0.00000 -0.00000 -0.00000 -0.00000 3.10428 D72 -0.02531 0.00000 0.00002 -0.00000 0.00001 -0.02529 D73 2.85365 0.00000 0.00004 -0.00001 0.00003 2.85368 D74 -0.28890 0.00000 0.00003 -0.00000 0.00003 -0.28888 D75 -0.30053 -0.00000 0.00002 -0.00001 0.00001 -0.30052 D76 2.84011 -0.00000 0.00001 -0.00000 0.00001 2.84012 D77 3.12810 0.00000 0.00001 0.00000 0.00001 3.12811 D78 -0.03428 -0.00000 -0.00004 0.00000 -0.00004 -0.03433 D79 -0.01255 0.00000 0.00002 -0.00000 0.00002 -0.01253 D80 3.10826 -0.00000 -0.00004 -0.00000 -0.00004 3.10822 D81 -3.13131 0.00000 0.00002 -0.00000 0.00002 -3.13129 D82 0.00517 -0.00000 -0.00003 -0.00000 -0.00003 0.00514 D83 0.00935 0.00000 0.00001 0.00000 0.00001 0.00936 D84 -3.13736 -0.00000 -0.00003 0.00000 -0.00003 -3.13739 D85 0.00670 -0.00000 -0.00004 0.00000 -0.00004 0.00666 D86 3.13849 -0.00000 -0.00004 -0.00000 -0.00004 3.13845 D87 -3.11431 0.00000 0.00002 0.00000 0.00002 -3.11429 D88 0.01748 0.00000 0.00002 0.00000 0.00002 0.01750 D89 3.14109 0.00000 0.00003 -0.00000 0.00003 3.14112 D90 0.00248 0.00000 0.00002 -0.00000 0.00002 0.00250 D91 0.00923 0.00000 0.00003 -0.00000 0.00003 0.00926 D92 -3.12938 0.00000 0.00002 0.00000 0.00002 -3.12935 D93 3.13895 0.00000 0.00000 0.00000 0.00001 3.13896 D94 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D95 -0.00563 0.00000 0.00001 0.00000 0.00001 -0.00562 D96 3.13754 0.00000 0.00001 -0.00000 0.00001 3.13755 D97 -0.00036 -0.00000 -0.00003 0.00000 -0.00003 -0.00038 D98 -3.13679 0.00000 0.00002 -0.00000 0.00002 -3.13678 D99 3.13964 -0.00000 -0.00003 0.00000 -0.00003 3.13962 D100 0.00321 0.00000 0.00002 -0.00000 0.00002 0.00323 D101 -3.11102 -0.00000 -0.00001 0.00000 -0.00001 -3.11103 D102 0.01927 -0.00000 -0.00003 0.00000 -0.00003 0.01925 D103 -0.00134 0.00000 0.00001 -0.00000 0.00001 -0.00133 D104 3.12896 -0.00000 -0.00000 -0.00000 -0.00001 3.12895 D105 -0.02427 0.00000 0.00003 -0.00000 0.00003 -0.02424 D106 3.10846 0.00000 0.00002 -0.00000 0.00002 3.10847 D107 -3.13342 -0.00000 0.00000 0.00000 0.00000 -3.13342 D108 -0.00069 -0.00000 -0.00001 0.00000 -0.00000 -0.00070 D109 -3.14078 -0.00000 -0.00001 0.00000 -0.00001 -3.14079 D110 0.00247 -0.00000 -0.00000 -0.00000 -0.00001 0.00246 D111 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D112 -3.12775 0.00000 0.00001 -0.00000 0.00001 -3.12774 D113 -3.14142 -0.00000 -0.00000 0.00000 0.00000 -3.14142 D114 -0.00178 0.00000 0.00001 -0.00000 0.00000 -0.00177 D115 -0.00148 -0.00000 -0.00001 0.00000 -0.00001 -0.00148 D116 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D117 -0.00056 0.00000 0.00001 -0.00000 0.00001 -0.00055 D118 3.14122 0.00000 0.00000 -0.00000 0.00000 3.14123 D119 -3.14016 0.00000 0.00000 0.00000 0.00001 -3.14015 D120 0.00162 0.00000 -0.00000 0.00000 -0.00000 0.00162 D121 3.13451 0.00000 -0.00001 -0.00000 -0.00001 3.13450 D122 0.00166 -0.00000 -0.00001 -0.00000 -0.00001 0.00165 D123 -0.00727 0.00000 -0.00000 -0.00000 -0.00001 -0.00727 D124 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000515 0.000006 NO RMS Displacement 0.000120 0.000004 NO Predicted change in Energy=-2.453515D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003745 7.876310 6.631005 2 9 0 -2.037052 10.798955 2.859996 3 9 0 2.342080 9.517169 -0.057494 4 8 0 1.068442 8.394043 4.422436 5 7 0 1.132491 11.116152 5.112595 6 7 0 2.111619 10.809803 5.992518 7 7 0 2.806334 12.410045 4.556770 8 7 0 -0.505568 7.375451 6.475027 9 7 0 3.789958 4.382653 12.017807 10 6 0 3.088049 11.611752 5.619988 11 6 0 1.571645 12.064889 4.263012 12 6 0 -0.112547 10.386948 5.120481 13 6 0 -0.073892 9.166381 4.164606 14 6 0 -1.363294 8.304970 4.347110 15 6 0 -1.347186 7.085092 3.417925 16 6 0 -1.492519 7.846380 5.774453 17 6 0 -2.215685 7.206259 8.006539 18 6 0 -0.890185 7.012999 7.750615 19 6 0 3.003300 4.831842 11.298683 20 6 0 0.112420 6.461160 8.677372 21 6 0 -0.129332 6.399355 10.052982 22 6 0 0.812309 5.864612 10.914023 23 6 0 2.024287 5.386489 10.408580 24 6 0 2.280226 5.453555 9.037215 25 6 0 1.330383 5.986961 8.182884 26 6 0 0.038760 9.658140 2.727460 27 6 0 1.155005 9.346419 1.957307 28 6 0 1.257128 9.832212 0.665175 29 6 0 0.283167 10.631458 0.093094 30 6 0 -0.835675 10.950806 0.852045 31 6 0 -0.934604 10.461777 2.140557 32 1 0 4.037277 11.627650 6.135882 33 1 0 0.962320 12.462232 3.463914 34 1 0 0.964570 8.014203 5.312965 35 1 0 -2.224908 8.931419 4.106351 36 1 0 -2.763566 6.975135 8.907058 37 1 0 -1.054941 6.790239 10.460614 38 1 0 0.620363 5.822069 11.979910 39 1 0 3.222367 5.085650 8.647586 40 1 0 1.524214 6.036167 7.118577 41 1 0 1.941989 8.734723 2.376207 42 1 0 0.407201 10.991416 -0.920759 43 1 0 -1.632943 11.572194 0.462447 44 1 0 -0.928067 11.056579 4.845688 45 1 0 -0.261670 10.050300 6.145850 46 1 0 -0.449559 6.493846 3.603913 47 1 0 -2.225786 6.459118 3.588410 48 1 0 -1.344542 7.399034 2.372581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867942 0.000000 3 F 8.718158 5.415858 0.000000 4 O 4.661388 4.227164 4.790964 0.000000 5 N 5.469058 3.901386 5.545238 2.808967 0.000000 6 N 5.931273 5.198489 6.190853 3.064192 1.351594 7 N 7.655992 5.378944 5.465866 4.377966 2.187430 8 N 2.552661 5.209056 7.441094 2.779958 4.304916 9 N 9.347603 12.609063 13.201231 9.010414 10.004204 10 C 7.217038 5.877487 6.097339 3.983289 2.080210 11 C 6.639713 4.073541 5.074566 3.708604 1.347127 12 C 4.116311 2.997209 5.795959 2.419436 1.442886 13 C 4.041219 2.867281 4.877099 1.402822 2.481058 14 C 2.844469 2.980841 5.882156 2.434533 3.836359 15 C 3.700554 3.818374 5.621763 2.925347 5.026942 16 C 1.737349 4.184289 7.176858 2.947271 4.245014 17 C 1.721075 6.279034 9.546840 5.004210 5.905291 18 C 2.542827 6.290224 8.813908 4.101254 5.280742 19 C 8.193937 11.498827 12.302531 7.982213 9.014442 20 C 3.987575 7.568260 9.518847 4.770167 5.951229 21 C 4.706758 8.644936 10.865098 6.092330 6.946063 22 C 6.078934 9.865796 11.664285 6.971680 7.831842 23 C 6.763903 10.137572 11.256207 6.767048 7.853139 24 C 6.291259 9.239601 9.961452 5.604559 6.984622 25 C 4.976207 7.926414 9.021625 4.472541 5.981173 26 C 5.260173 2.372345 3.616784 2.351836 3.001819 27 C 6.426497 3.621316 2.344723 2.644120 3.617775 28 C 7.587603 4.074734 1.341128 4.027523 4.630721 29 C 7.819137 3.614861 2.345941 4.936181 5.113870 30 C 6.895610 2.344831 3.602874 4.786480 4.696094 31 C 5.579436 1.358923 4.057139 3.673512 3.678871 32 H 7.993354 6.950945 6.759122 4.712334 3.121943 33 H 6.840381 3.482447 4.793480 4.180931 2.135190 34 H 4.183750 4.773010 5.744412 0.973709 3.112945 35 H 2.844946 2.253082 6.207905 3.351841 4.130098 36 H 2.459720 7.191410 10.625100 6.067077 6.835586 37 H 4.432076 8.648916 11.384485 6.598526 7.218012 38 H 6.779739 10.723996 12.708941 7.995702 8.686174 39 H 7.114693 9.685016 9.807736 5.782452 7.295937 40 H 4.911850 7.314525 8.017622 3.610607 5.475733 41 H 6.580309 4.508645 2.587507 2.250822 3.716761 42 H 8.852546 4.506165 2.581160 5.977736 6.078073 43 H 7.320503 2.551361 4.504917 5.751490 5.429500 44 H 4.196416 2.288928 6.091374 3.354741 2.078626 45 H 3.532787 3.809107 6.748720 2.735424 2.036503 46 H 4.195039 4.648387 5.508142 2.566137 5.113190 47 H 3.445437 4.404588 6.596188 3.910431 5.940465 48 H 4.595097 3.503799 4.897239 3.318801 5.240261 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344797 6.324203 0.000000 9 N 8.968232 11.003345 7.624356 0.000000 10 C 1.317314 1.359068 5.620625 9.679083 0.000000 11 C 2.204088 1.315249 5.585576 11.138874 2.084753 12 C 2.426143 3.595908 3.325414 9.942545 3.463158 13 C 3.289157 4.355553 2.954966 9.974275 4.253921 14 C 4.588745 5.855031 2.475425 10.038933 5.689418 15 C 5.697836 6.848636 3.184101 10.375519 6.709027 16 C 4.671107 6.386699 1.298710 8.881522 5.931567 17 C 5.980583 8.012550 2.301881 7.754404 7.296135 18 C 5.149510 7.279629 1.380735 6.857943 6.443171 19 C 8.042792 10.145016 6.484579 1.156607 8.844317 20 C 5.487799 7.721772 2.463364 5.385442 6.688091 21 C 6.400100 8.657648 3.727745 4.825812 7.561221 22 C 7.096783 9.339887 4.870742 3.504416 8.138514 23 C 6.994395 9.175272 5.082221 2.591311 7.925661 24 C 6.163441 8.291196 4.244896 3.508568 7.088965 25 C 5.354235 7.522176 2.866252 4.830108 6.426204 26 C 4.035304 4.310316 4.421676 11.323109 4.634812 27 C 4.397673 4.343949 5.201154 11.523698 4.720553 28 C 5.483286 4.918310 6.549592 12.845045 5.573975 29 C 6.178855 5.427167 7.207825 13.912006 6.274941 30 C 5.927131 5.396164 6.671586 13.755412 6.210131 31 C 4.923231 4.860910 5.338268 12.523470 5.441564 32 H 2.097043 2.149641 6.231667 9.335320 1.080479 33 H 3.231911 2.144165 6.090717 12.101413 3.144947 34 H 3.097239 4.825697 1.979823 8.131782 4.188769 35 H 5.088361 6.133278 3.314783 10.929822 6.140260 36 H 6.853222 8.915550 3.342691 7.703661 8.157478 37 H 6.793223 9.019260 4.065611 5.629775 7.990183 38 H 7.934116 10.162820 5.829619 3.481333 8.947543 39 H 6.406955 8.399680 4.884742 3.489234 7.195443 40 H 4.939701 6.988061 2.515523 5.645366 5.981513 41 H 4.172822 4.360039 4.963717 10.738527 4.484737 42 H 7.122600 6.145867 8.282874 14.917282 7.095994 43 H 6.721954 6.096938 7.418540 14.650041 6.992106 44 H 3.258191 3.982598 4.047710 10.873837 4.127583 45 H 2.496569 4.184044 2.706042 9.111410 3.732999 46 H 5.558107 6.819837 3.003940 9.655271 6.540045 47 H 6.597066 7.853246 3.483011 10.561989 7.675532 48 H 6.056595 6.863722 4.187420 11.335432 6.923908 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334490 1.550799 0.000000 14 C 4.770528 2.548942 1.561376 0.000000 15 C 5.833707 3.914753 2.551583 1.533541 0.000000 16 C 5.428571 2.964201 2.519229 1.504763 2.480707 17 C 7.208617 4.782186 4.815580 3.914736 4.671655 18 C 6.614044 4.348087 4.261790 3.671086 4.357322 19 C 10.191530 8.873437 8.896764 8.913705 9.279559 20 C 7.281325 5.302254 5.264788 4.932397 5.493772 21 C 8.277400 6.342771 6.506341 6.140929 6.780663 22 C 9.124471 7.407564 7.565822 7.335731 7.895852 23 C 9.087019 7.585159 7.594547 7.532241 7.944894 24 C 8.185649 6.738289 6.562718 6.588087 6.884508 25 C 7.236354 5.551598 5.312933 5.228980 5.574953 26 C 3.240386 2.506114 1.523124 2.533789 3.003026 27 C 3.588864 3.563012 2.532739 3.624583 3.675318 28 C 4.245963 4.693985 3.802757 4.770296 4.680465 29 C 4.593813 5.048861 4.341791 5.120550 5.127305 30 C 4.321003 4.365821 3.838951 4.415236 4.667883 31 C 3.654596 3.092139 2.552577 3.115199 3.633717 32 H 3.127005 4.448755 5.181263 6.588329 7.550799 33 H 1.080609 2.864674 3.525243 4.844723 5.852313 34 H 4.228357 2.612881 1.929934 2.537001 3.130278 35 H 4.925139 2.758459 2.164595 1.092145 2.157140 36 H 8.140443 5.745131 5.875948 4.952004 5.669992 37 H 8.551677 6.507030 6.800606 6.305904 7.054915 38 H 9.971372 8.272064 8.529091 8.267971 8.875476 39 H 8.405900 7.187898 6.900348 7.063031 7.226890 40 H 6.670981 5.059710 4.591092 4.600674 4.800001 41 H 3.845413 3.805524 2.729190 3.872215 3.824282 42 H 5.420310 6.093612 5.424310 6.172689 6.096017 43 H 4.995641 5.041200 4.682366 5.083116 5.380575 44 H 2.757673 1.090408 2.183194 2.830080 4.241095 45 H 3.311298 1.089473 2.177591 2.737739 4.172815 46 H 5.962902 4.191634 2.756437 2.160422 1.090824 47 H 6.804429 4.716023 3.505984 2.174095 1.092175 48 H 5.817911 4.242216 2.819472 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432064 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611648 5.701356 0.000000 20 C 3.594663 2.534811 1.472624 4.228846 0.000000 21 C 4.717835 3.031814 2.501269 3.717829 1.398058 22 C 5.971165 4.407066 3.771529 2.452554 2.418330 23 C 6.316179 5.201800 4.266668 1.434708 2.794142 24 C 5.532163 4.934317 3.760148 2.454303 2.417465 25 C 4.150512 3.753983 2.484056 3.720370 1.397432 26 C 3.861535 6.242028 5.752547 10.273632 6.754818 27 C 4.881608 7.248106 6.571915 10.538449 7.387217 28 C 6.132602 8.535320 7.922271 11.879576 8.767534 29 C 6.571724 8.977687 8.550300 12.907358 9.545175 30 C 5.856535 8.192243 7.943523 12.700854 9.071469 31 C 4.511848 6.830030 6.585499 11.448779 7.735060 32 H 6.708747 7.883375 6.941344 8.596897 6.968235 33 H 5.715847 7.639398 7.176470 11.125289 7.994707 34 H 2.505677 4.245249 3.222525 7.079030 3.802281 35 H 2.120440 4.264707 4.329259 9.791340 5.697325 36 H 3.491109 1.079132 2.201897 6.600782 2.930567 37 H 4.823590 2.746431 2.724126 4.583340 2.156613 38 H 6.860744 5.074134 4.646182 2.668897 3.401941 39 H 6.173060 5.871996 4.629505 2.672214 3.400689 40 H 3.766194 4.018014 2.680112 4.594713 2.145606 41 H 4.912543 7.164014 6.314255 9.796400 6.944141 42 H 7.637149 10.045078 9.628279 13.928204 10.617638 43 H 6.489901 8.735805 8.628751 13.577596 9.831274 44 H 3.389187 5.145280 4.979013 9.790002 6.073079 45 H 2.551507 3.920319 3.492205 8.027704 4.408001 46 H 2.761948 4.796858 4.202239 8.596161 5.104593 47 H 2.690903 4.480869 4.406196 9.457256 5.600423 48 H 3.434348 5.704168 5.410981 10.255218 6.538557 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780699 2.417882 1.396654 0.000000 25 C 2.407925 2.782533 2.407444 1.384415 0.000000 26 C 8.019427 9.055885 9.010489 7.906688 6.701306 27 C 8.710606 9.615777 9.373404 8.157549 7.076335 28 C 10.091466 10.999027 10.737175 9.503180 8.444363 29 C 10.829599 11.836186 11.702582 10.525978 9.386837 30 C 10.289405 11.394236 11.422274 10.340484 9.114426 31 C 8.930745 10.057800 10.142671 9.109408 7.852634 32 H 7.748508 8.151298 7.826888 7.044461 6.582922 33 H 9.020310 9.952648 9.971072 9.050973 8.020803 34 H 5.125633 6.001315 5.830366 4.707219 3.532700 35 H 6.794498 8.060669 8.386910 7.530285 6.158575 36 H 2.929821 4.248300 5.263259 5.269913 4.273328 37 H 1.084300 2.132836 3.384504 3.864729 3.394566 38 H 2.146708 1.083868 2.151699 3.398588 3.866358 39 H 3.864562 3.398808 2.151046 1.083880 2.146605 40 H 3.387750 3.865443 3.390615 2.142933 1.082932 41 H 8.287170 9.077886 8.702669 7.433001 6.453043 42 H 11.907892 12.903887 12.743002 11.547181 10.429437 43 H 10.999885 12.156940 12.270445 11.237316 9.979042 44 H 7.031616 8.173745 8.474200 7.697787 6.475994 45 H 5.349074 6.434973 6.719196 5.995940 4.816105 46 H 6.457706 7.444861 7.324591 6.168849 4.938836 47 H 6.796277 7.952865 8.107303 7.141763 5.829105 48 H 7.839939 8.942186 8.942964 7.832061 6.550480 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383716 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716026 2.388276 1.381738 32 H 5.611101 5.565249 6.393861 7.183385 7.219606 33 H 3.042739 3.466306 3.851864 3.895563 3.512699 34 H 3.200701 3.615453 4.999270 5.878893 5.635984 35 H 2.748391 4.026713 4.977720 5.028598 4.074113 36 H 7.296504 8.323294 9.605077 10.016848 9.187271 37 H 8.320019 9.150090 10.514271 11.136919 10.472965 38 H 10.033023 10.637643 12.021229 12.827327 12.339099 39 H 8.129632 8.196827 9.492676 10.610099 10.565899 40 H 5.882786 6.142702 7.491842 8.486124 8.306152 41 H 2.144379 1.081200 2.145029 3.400279 3.866460 42 H 3.901651 3.398307 2.140401 1.082983 2.165462 43 H 3.404185 3.867988 3.379519 2.166307 1.083303 44 H 2.716114 3.950516 4.873483 4.922902 3.996112 45 H 3.453902 4.477310 5.691407 6.104953 5.400441 46 H 3.319545 3.663756 4.763786 5.475634 5.252271 47 H 4.012872 4.735689 5.661604 5.993371 5.440162 48 H 2.672643 3.195700 3.950226 4.277156 3.896930 31 32 33 34 35 31 C 0.000000 32 H 6.483940 0.000000 33 H 3.058008 4.158281 0.000000 34 H 4.434146 4.814117 4.817048 0.000000 35 H 2.805570 7.113622 4.799769 3.531284 0.000000 36 H 7.828621 8.693491 8.580109 5.281682 5.211908 37 H 9.094945 8.248306 9.230095 5.663463 6.806625 38 H 10.988980 8.918113 10.804207 7.026528 8.930653 39 H 9.408750 7.054822 9.294742 4.979334 8.067562 40 H 7.100175 6.208531 7.413946 2.736067 5.613546 41 H 3.363486 5.185983 4.004645 3.177900 4.516096 42 H 3.384172 7.961057 4.657985 6.930640 6.036839 43 H 2.129966 8.021367 4.066493 6.552396 4.538959 44 H 2.769759 5.161915 2.731066 3.613374 2.597060 45 H 4.082221 4.579202 3.808983 2.518542 3.043970 46 H 4.256895 7.273137 6.134707 2.689257 3.057134 47 H 4.448001 8.510541 6.798301 3.945979 2.525972 48 H 3.098755 7.810737 5.669973 3.788969 2.475723 36 37 38 39 40 36 H 0.000000 37 H 2.316705 0.000000 38 H 4.714124 2.460134 0.000000 39 H 6.282426 4.948541 4.291517 0.000000 40 H 4.739766 4.288342 4.949277 2.474889 0.000000 41 H 8.239564 8.838566 10.122320 7.367856 5.472368 42 H 11.080174 12.219796 13.899455 11.591223 9.509634 43 H 9.681049 11.097951 13.068790 11.517195 9.215166 44 H 6.043341 7.053024 8.983032 8.205640 6.031935 45 H 4.831189 5.465754 7.258938 6.560865 4.499871 46 H 5.805998 6.889752 8.470735 6.395678 4.056860 47 H 5.370614 6.979091 8.883900 7.560691 5.167540 48 H 6.700202 8.116081 9.932192 8.098400 5.710660 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441461 5.919384 4.469397 0.000000 45 H 4.560381 7.160311 6.041326 1.774008 0.000000 46 H 3.499756 6.436989 6.087596 4.752842 4.375513 47 H 4.900833 6.914257 6.022180 4.939785 4.826473 48 H 3.547586 5.178794 4.598592 4.434788 4.737022 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338052 0.0735403 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1354709511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0943643498 Hartrees. 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-44707.chk" B after Tr= -0.000135 0.000040 -0.000038 Rot= 1.000000 -0.000001 -0.000001 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000328 -0.000000227 2 9 0.000000014 -0.000000231 0.000000069 3 9 0.000000288 0.000000382 0.000000277 4 8 0.000000236 -0.000000176 0.000000245 5 7 -0.000000762 -0.000000896 0.000000209 6 7 -0.000000435 0.000000577 0.000000080 7 7 0.000000167 0.000000099 0.000000974 8 7 -0.000000082 0.000000368 0.000000030 9 7 -0.000000024 0.000000032 0.000000289 10 6 0.000000404 0.000000613 -0.000000354 11 6 0.000000033 0.000000490 0.000000689 12 6 -0.000000235 0.000000002 0.000000009 13 6 -0.000000322 -0.000000052 -0.000000011 14 6 0.000000427 -0.000000037 -0.000000219 15 6 0.000000233 -0.000000172 -0.000000334 16 6 0.000000084 -0.000000634 0.000000093 17 6 0.000000170 -0.000000136 -0.000000074 18 6 0.000000025 -0.000000363 -0.000000673 19 6 -0.000000652 0.000000353 -0.000000451 20 6 -0.000000061 -0.000000095 -0.000000167 21 6 -0.000000022 -0.000000115 -0.000000139 22 6 -0.000000091 -0.000000028 -0.000000092 23 6 0.000000152 -0.000000184 0.000000153 24 6 -0.000000059 0.000000029 0.000000443 25 6 -0.000000095 -0.000000013 0.000000200 26 6 0.000000144 0.000000251 0.000000221 27 6 0.000000227 0.000000161 -0.000000230 28 6 -0.000000004 0.000000255 -0.000000049 29 6 0.000000379 0.000000147 0.000000264 30 6 0.000000426 -0.000000049 -0.000000103 31 6 0.000000092 0.000000022 -0.000000239 32 1 -0.000000552 0.000000295 0.000000237 33 1 -0.000000330 0.000000123 -0.000000014 34 1 -0.000000030 0.000000162 0.000000092 35 1 0.000000053 -0.000000096 -0.000000284 36 1 -0.000000186 -0.000000281 -0.000000338 37 1 -0.000000244 -0.000000398 -0.000000159 38 1 -0.000000320 -0.000000188 -0.000000167 39 1 -0.000000026 0.000000205 0.000000145 40 1 0.000000054 0.000000014 0.000000076 41 1 0.000000243 0.000000186 0.000000129 42 1 0.000000262 0.000000147 0.000000140 43 1 0.000000128 -0.000000034 -0.000000057 44 1 -0.000000300 -0.000000111 -0.000000104 45 1 -0.000000245 0.000000085 -0.000000001 46 1 0.000000325 -0.000000075 -0.000000211 47 1 0.000000294 -0.000000180 -0.000000249 48 1 0.000000356 -0.000000125 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000974 RMS 0.000000279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000772 RMS 0.000000152 Search for a local minimum. Step number 89 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 DE= -2.42D-09 DEPred=-2.45D-09 R= 9.88D-01 Trust test= 9.88D-01 RLast= 5.93D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 ITU= 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00059 0.00247 0.00272 0.00342 0.00390 Eigenvalues --- 0.00536 0.00680 0.00970 0.01122 0.01550 Eigenvalues --- 0.01764 0.01858 0.01887 0.01970 0.02007 Eigenvalues --- 0.02101 0.02138 0.02160 0.02170 0.02197 Eigenvalues --- 0.02209 0.02241 0.02252 0.02259 0.02279 Eigenvalues --- 0.02292 0.02344 0.02361 0.02462 0.02493 Eigenvalues --- 0.02693 0.03227 0.03788 0.04265 0.04671 Eigenvalues --- 0.04824 0.05211 0.05295 0.05378 0.05540 Eigenvalues --- 0.05670 0.05846 0.06027 0.06384 0.06890 Eigenvalues --- 0.07465 0.08207 0.08883 0.09714 0.11832 Eigenvalues --- 0.13236 0.13984 0.14942 0.15355 0.15411 Eigenvalues --- 0.15499 0.15762 0.15910 0.15953 0.15978 Eigenvalues --- 0.15984 0.16000 0.16052 0.16649 0.17524 Eigenvalues --- 0.18692 0.19255 0.19805 0.20871 0.21049 Eigenvalues --- 0.22031 0.22156 0.22559 0.22901 0.23287 Eigenvalues --- 0.23441 0.23591 0.24212 0.24406 0.24754 Eigenvalues --- 0.24989 0.25123 0.25494 0.26155 0.26218 Eigenvalues --- 0.27140 0.28520 0.29923 0.30266 0.30891 Eigenvalues --- 0.32627 0.32854 0.34190 0.34501 0.34639 Eigenvalues --- 0.34703 0.34767 0.35154 0.35330 0.35425 Eigenvalues --- 0.35524 0.35591 0.35626 0.35736 0.35897 Eigenvalues --- 0.35933 0.36096 0.36613 0.37043 0.37909 Eigenvalues --- 0.38231 0.39753 0.40531 0.41445 0.42690 Eigenvalues --- 0.42920 0.43811 0.44540 0.44940 0.45407 Eigenvalues --- 0.45618 0.46368 0.47222 0.47424 0.47795 Eigenvalues --- 0.48417 0.49022 0.50098 0.51582 0.52022 Eigenvalues --- 0.52419 0.53154 0.54218 0.55981 0.56822 Eigenvalues --- 0.64277 0.65646 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.94117889D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.97797 0.02203 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 3.28311 0.00000 0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 -0.00000 0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 0.00000 0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 -0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 0.00000 0.00000 0.00001 0.00001 2.65095 R6 1.84004 0.00000 -0.00000 0.00000 0.00000 1.84005 R7 2.55414 -0.00000 -0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 0.00000 -0.00000 0.00000 0.00000 2.54570 R9 2.72666 0.00000 -0.00000 0.00000 0.00000 2.72666 R10 2.48936 0.00000 0.00000 0.00000 0.00000 2.48937 R11 2.56827 -0.00000 -0.00000 -0.00000 -0.00000 2.56826 R12 2.48546 0.00000 0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 -0.00000 -0.00000 0.00000 0.00000 2.45421 R14 2.60921 -0.00000 -0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 0.00000 -0.00000 0.00000 0.00000 2.18567 R16 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R17 2.04205 0.00000 -0.00000 -0.00000 -0.00000 2.04205 R18 2.93058 0.00000 0.00000 0.00000 0.00000 2.93059 R19 2.06057 0.00000 -0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 -0.00000 -0.00000 2.05881 R21 2.95057 -0.00000 -0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 0.00000 0.00000 -0.00000 -0.00000 2.87829 R23 2.89797 0.00000 -0.00000 0.00000 0.00000 2.89797 R24 2.84359 0.00000 0.00000 -0.00000 -0.00000 2.84359 R25 2.06385 0.00000 0.00000 -0.00000 -0.00000 2.06385 R26 2.06136 0.00000 -0.00000 0.00000 0.00000 2.06136 R27 2.06391 0.00000 -0.00000 0.00000 0.00000 2.06391 R28 2.06258 -0.00000 0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 -0.00000 -0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 -0.00000 0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 -0.00000 -0.00000 -0.00000 -0.00000 2.78285 R32 2.71120 -0.00000 0.00000 -0.00000 0.00000 2.71120 R33 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 -0.00000 0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 -0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 -0.00000 0.00000 0.00000 0.00000 2.64087 R38 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 0.00000 -0.00000 -0.00000 2.63929 R40 2.61617 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R42 2.04644 -0.00000 -0.00000 0.00000 0.00000 2.04645 R43 2.62958 0.00000 0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 -0.00000 0.00000 0.00000 0.00000 2.63054 R45 2.61577 -0.00000 0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R47 2.61484 -0.00000 -0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 -0.00000 0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R51 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 -0.00000 -0.00000 -0.00000 -0.00000 1.55983 A2 1.87129 -0.00000 0.00000 -0.00000 -0.00000 1.87129 A3 1.91139 -0.00000 0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 0.00000 -0.00000 0.00001 0.00001 2.10249 A5 2.26616 0.00000 0.00000 -0.00000 -0.00000 2.26615 A6 1.78736 0.00000 -0.00000 0.00000 0.00000 1.78736 A7 1.78766 -0.00000 -0.00000 0.00000 0.00000 1.78767 A8 1.96260 -0.00000 0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 -0.00000 0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 0.00000 -0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 0.00000 -0.00000 0.00000 0.00000 2.14957 A12 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 -0.00000 -0.00000 -0.00000 -0.00000 2.14303 A14 2.21180 -0.00000 0.00000 0.00000 0.00000 2.21181 A15 1.95291 0.00000 -0.00000 -0.00000 -0.00000 1.95291 A16 1.91093 -0.00000 0.00000 0.00000 0.00000 1.91093 A17 1.85398 -0.00000 -0.00000 0.00000 0.00000 1.85398 A18 1.92479 -0.00000 0.00000 -0.00000 -0.00000 1.92479 A19 1.91805 -0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.90135 -0.00000 -0.00000 0.00000 0.00000 1.90136 A21 1.91807 0.00000 -0.00000 -0.00000 -0.00000 1.91807 A22 1.92542 -0.00000 -0.00000 -0.00000 -0.00000 1.92542 A23 1.86601 0.00000 0.00000 0.00000 0.00000 1.86601 A24 1.91940 -0.00000 0.00000 0.00000 0.00000 1.91941 A25 1.90638 -0.00000 -0.00000 -0.00000 -0.00000 1.90637 A26 1.92782 0.00000 0.00000 0.00000 0.00000 1.92783 A27 1.93838 0.00000 0.00000 -0.00000 -0.00000 1.93838 A28 1.92829 -0.00000 -0.00000 0.00000 0.00000 1.92829 A29 1.88523 -0.00000 0.00000 -0.00000 -0.00000 1.88523 A30 1.91050 0.00000 0.00000 0.00000 0.00000 1.91051 A31 1.90815 -0.00000 -0.00000 0.00000 0.00000 1.90815 A32 1.89248 0.00000 -0.00000 0.00000 0.00000 1.89248 A33 1.91398 0.00000 0.00000 -0.00000 -0.00000 1.91398 A34 1.93145 -0.00000 -0.00000 0.00000 0.00000 1.93145 A35 1.93000 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.282633D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003748 7.876301 6.631005 2 9 0 -2.037044 10.798965 2.859995 3 9 0 2.342076 9.517143 -0.057492 4 8 0 1.068438 8.394042 4.422445 5 7 0 1.132491 11.116150 5.112591 6 7 0 2.111621 10.809796 5.992508 7 7 0 2.806329 12.410054 4.556776 8 7 0 -0.505566 7.375454 6.475030 9 7 0 3.789972 4.382649 12.017788 10 6 0 3.088051 11.611748 5.619980 11 6 0 1.571641 12.064900 4.263017 12 6 0 -0.112552 10.386955 5.120474 13 6 0 -0.073898 9.166380 4.164606 14 6 0 -1.363298 8.304968 4.347114 15 6 0 -1.347189 7.085092 3.417925 16 6 0 -1.492521 7.846375 5.774456 17 6 0 -2.215685 7.206255 8.006539 18 6 0 -0.890184 7.013001 7.750617 19 6 0 3.003303 4.831843 11.298679 20 6 0 0.112421 6.461163 8.677373 21 6 0 -0.129337 6.399345 10.052981 22 6 0 0.812305 5.864607 10.914023 23 6 0 2.024287 5.386492 10.408579 24 6 0 2.280229 5.453566 9.037216 25 6 0 1.330388 5.986977 8.182887 26 6 0 0.038757 9.658134 2.727460 27 6 0 1.154998 9.346401 1.957307 28 6 0 1.257127 9.832195 0.665176 29 6 0 0.283177 10.631456 0.093098 30 6 0 -0.835663 10.950812 0.852047 31 6 0 -0.934599 10.461780 2.140557 32 1 0 4.037281 11.627639 6.135870 33 1 0 0.962309 12.462253 3.463929 34 1 0 0.964567 8.014224 5.312984 35 1 0 -2.224910 8.931418 4.106355 36 1 0 -2.763564 6.975126 8.907057 37 1 0 -1.054950 6.790219 10.460613 38 1 0 0.620357 5.822056 11.979909 39 1 0 3.222373 5.085668 8.647588 40 1 0 1.524220 6.036184 7.118580 41 1 0 1.941979 8.734697 2.376204 42 1 0 0.407219 10.991415 -0.920754 43 1 0 -1.632925 11.572208 0.462452 44 1 0 -0.928066 11.056589 4.845672 45 1 0 -0.261683 10.050311 6.145844 46 1 0 -0.449555 6.493854 3.603903 47 1 0 -2.225783 6.459111 3.588417 48 1 0 -1.344558 7.399040 2.372584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867956 0.000000 3 F 8.718153 5.415856 0.000000 4 O 4.661383 4.227164 4.790965 0.000000 5 N 5.469066 3.901377 5.545239 2.808963 0.000000 6 N 5.931278 5.198478 6.190845 3.064179 1.351593 7 N 7.656000 5.378934 5.465889 4.377974 2.187430 8 N 2.552663 5.209062 7.441085 2.779949 4.304914 9 N 9.347601 12.609060 13.201205 9.010397 10.004198 10 C 7.217045 5.877476 6.097339 3.983284 2.080210 11 C 6.639722 4.073533 5.074587 3.708615 1.347128 12 C 4.116321 2.997197 5.795956 2.419438 1.442886 13 C 4.041218 2.867279 4.877098 1.402824 2.481059 14 C 2.844467 2.980852 5.882153 2.434532 3.836361 15 C 3.700552 3.818382 5.621750 2.925348 5.026941 16 C 1.737348 4.184301 7.176853 2.947267 4.245019 17 C 1.721075 6.279044 9.546831 5.004201 5.905294 18 C 2.542827 6.290230 8.813898 4.101244 5.280742 19 C 8.193934 11.498827 12.302515 7.982203 9.014441 20 C 3.987573 7.568263 9.518836 4.770158 5.951229 21 C 4.706756 8.644943 10.865091 6.092325 6.946072 22 C 6.078932 9.865802 11.664277 6.971673 7.831848 23 C 6.763900 10.137573 11.256194 6.767038 7.853138 24 C 6.291256 9.239599 9.961435 5.604547 6.984615 25 C 4.976205 7.926412 9.021609 4.472528 5.981163 26 C 5.260174 2.372344 3.616782 2.351838 3.001819 27 C 6.426493 3.621315 2.344722 2.644123 3.617780 28 C 7.587602 4.074732 1.341127 4.027525 4.630721 29 C 7.819142 3.614859 2.345941 4.936182 5.113860 30 C 6.895619 2.344831 3.602873 4.786482 4.696083 31 C 5.579444 1.358922 4.057137 3.673514 3.678865 32 H 7.993358 6.950934 6.759116 4.712325 3.121943 33 H 6.840390 3.482439 4.793521 4.180951 2.135191 34 H 4.183745 4.773009 5.744416 0.973710 3.112926 35 H 2.844946 2.253095 6.207903 3.351839 4.130097 36 H 2.459719 7.191421 10.625091 6.067067 6.835591 37 H 4.432074 8.648927 11.384482 6.598523 7.218028 38 H 6.779737 10.724003 12.708935 7.995696 8.686184 39 H 7.114690 9.685012 9.807716 5.782440 7.295926 40 H 4.911848 7.314522 8.017604 3.610592 5.475719 41 H 6.580304 4.508646 2.587503 2.250827 3.716773 42 H 8.852553 4.506165 2.581158 5.977736 6.078061 43 H 7.320515 2.551359 4.504917 5.751491 5.429485 44 H 4.196439 2.288911 6.091366 3.354743 2.078627 45 H 3.532792 3.809093 6.748719 2.735425 2.036503 46 H 4.195046 4.648387 5.508111 2.566131 5.113182 47 H 3.445432 4.404606 6.596177 3.910429 5.940465 48 H 4.595089 3.503798 4.897234 3.318811 5.240260 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344790 6.324203 0.000000 9 N 8.968226 11.003339 7.624349 0.000000 10 C 1.317315 1.359067 5.620621 9.679075 0.000000 11 C 2.204088 1.315249 5.585579 11.138871 2.084753 12 C 2.426145 3.595908 3.325419 9.942550 3.463161 13 C 3.289154 4.355563 2.954964 9.974268 4.253923 14 C 4.588741 5.855039 2.475424 10.038924 5.689419 15 C 5.697830 6.848643 3.184106 10.375512 6.709025 16 C 4.671108 6.386707 1.298711 8.881516 5.931571 17 C 5.980585 8.012553 2.301880 7.754404 7.296139 18 C 5.149508 7.279630 1.380733 6.857941 6.443170 19 C 8.042790 10.145015 6.484575 1.156607 8.844315 20 C 5.487796 7.721772 2.463362 5.385441 6.688090 21 C 6.400110 8.657657 3.727743 4.825817 7.561231 22 C 7.096789 9.339892 4.870739 3.504425 8.138521 23 C 6.994393 9.175271 5.082217 2.591312 7.925659 24 C 6.163430 8.291191 4.244892 3.508560 7.088954 25 C 5.354220 7.522168 2.866247 4.830102 6.426190 26 C 4.035298 4.310327 4.421674 11.323098 4.634811 27 C 4.397670 4.343973 5.201147 11.523679 4.720557 28 C 5.483277 4.918326 6.549586 12.845024 5.573973 29 C 6.178839 5.427166 7.207823 13.911988 6.274927 30 C 5.927116 5.396157 6.671587 13.755399 6.210116 31 C 4.923221 4.860909 5.338270 12.523462 5.441556 32 H 2.097043 2.149640 6.231658 9.335309 1.080478 33 H 3.231910 2.144166 6.090723 12.101412 3.144947 34 H 3.097210 4.825688 1.979816 8.131767 4.188748 35 H 5.088356 6.133282 3.314783 10.929815 6.140258 36 H 6.853226 8.915553 3.342689 7.703662 8.157483 37 H 6.793242 9.019275 4.065611 5.629783 7.990202 38 H 7.934128 10.162829 5.829618 3.481348 8.947555 39 H 6.406938 8.399671 4.884737 3.489219 7.195427 40 H 4.939681 6.988051 2.515518 5.645356 5.981494 41 H 4.172825 4.360074 4.963708 10.738507 4.484750 42 H 7.122581 6.145861 8.282872 14.917261 7.095976 43 H 6.721936 6.096922 7.418543 14.650029 6.992087 44 H 3.258195 3.982592 4.047723 10.873849 4.127584 45 H 2.496577 4.184043 2.706049 9.111422 3.733006 46 H 5.558094 6.819837 3.003952 9.655270 6.540035 47 H 6.597059 7.853254 3.483011 10.561974 7.675529 48 H 6.056590 6.863732 4.187425 11.335429 6.923909 11 12 13 14 15 11 C 0.000000 12 C 2.527299 0.000000 13 C 3.334502 1.550800 0.000000 14 C 4.770538 2.548945 1.561375 0.000000 15 C 5.833716 3.914754 2.551581 1.533542 0.000000 16 C 5.428581 2.964212 2.519230 1.504763 2.480708 17 C 7.208622 4.782195 4.815577 3.914731 4.671654 18 C 6.614048 4.348094 4.261788 3.671082 4.357324 19 C 10.191532 8.873445 8.896762 8.913700 9.279558 20 C 7.281328 5.302261 5.264786 4.932393 5.493773 21 C 8.277411 6.342786 6.506344 6.140926 6.780662 22 C 9.124478 7.407577 7.565823 7.335728 7.895852 23 C 9.087021 7.585167 7.594546 7.532236 7.944894 24 C 8.185647 6.738292 6.562715 6.588083 6.884509 25 C 7.236349 5.551599 5.312928 5.228975 5.574956 26 C 3.240400 2.506111 1.523123 2.533791 3.003021 27 C 3.588889 3.563013 2.532738 3.624579 3.675304 28 C 4.245980 4.693982 3.802756 4.770296 4.680456 29 C 4.593814 5.048851 4.341789 5.120555 5.127306 30 C 4.320997 4.365810 3.838949 4.415244 4.667888 31 C 3.654596 3.092130 2.552576 3.115207 3.633720 32 H 3.127005 4.448757 5.181262 6.588327 7.550793 33 H 1.080609 2.864670 3.525259 4.844738 5.852330 34 H 4.228351 2.612872 1.929934 2.537005 3.130296 35 H 4.925145 2.758456 2.164590 1.092145 2.157140 36 H 8.140449 5.745141 5.875946 4.952000 5.669990 37 H 8.551692 6.507050 6.800611 6.305903 7.054914 38 H 9.971383 8.272080 8.529095 8.267969 8.875476 39 H 8.405895 7.187899 6.900343 7.063026 7.226892 40 H 6.670975 5.059709 4.591085 4.600669 4.800004 41 H 3.845448 3.805532 2.729193 3.872210 3.824265 42 H 5.420307 6.093601 5.424308 6.172695 6.096019 43 H 4.995627 5.041184 4.682363 5.083125 5.380584 44 H 2.757665 1.090408 2.183195 2.830089 4.241098 45 H 3.311296 1.089473 2.177590 2.737738 4.172816 46 H 5.962904 4.191634 2.756429 2.160422 1.090824 47 H 6.804439 4.716026 3.505982 2.174095 1.092176 48 H 5.817921 4.242214 2.819470 2.172516 1.091470 16 17 18 19 20 16 C 0.000000 17 C 2.432059 0.000000 18 C 2.227675 1.363743 0.000000 19 C 7.734137 6.611645 5.701354 0.000000 20 C 3.594660 2.534809 1.472623 4.228845 0.000000 21 C 4.717833 3.031811 2.501268 3.717830 1.398058 22 C 5.971162 4.407063 3.771527 2.452556 2.418330 23 C 6.316175 5.201797 4.266665 1.434708 2.794141 24 C 5.532159 4.934314 3.760145 2.454300 2.417464 25 C 4.150508 3.753980 2.484054 3.720368 1.397431 26 C 3.861537 6.242027 5.752545 10.273627 6.754814 27 C 4.881605 7.248099 6.571907 10.538439 7.387209 28 C 6.132601 8.535315 7.922265 11.879564 8.767526 29 C 6.571728 8.977687 8.550298 12.907348 9.545170 30 C 5.856543 8.192247 7.943525 12.700848 9.071468 31 C 4.511856 6.830034 6.585501 11.448776 7.735060 32 H 6.708748 7.883376 6.941340 8.596892 6.968230 33 H 5.715860 7.639402 7.176474 11.125292 7.994710 34 H 2.505676 4.245239 3.222515 7.079021 3.802271 35 H 2.120441 4.264705 4.329256 9.791335 5.697322 36 H 3.491105 1.079132 2.201895 6.600778 2.930563 37 H 4.823588 2.746429 2.724125 4.583341 2.156613 38 H 6.860742 5.074132 4.646181 2.668900 3.401941 39 H 6.173056 5.871993 4.629502 2.672210 3.400688 40 H 3.766190 4.018013 2.680110 4.594709 2.145605 41 H 4.912538 7.164006 6.314246 9.796389 6.944132 42 H 7.637154 10.045079 9.628277 13.928192 10.617633 43 H 6.489910 8.735812 8.628754 13.577590 9.831274 44 H 3.389207 5.145300 4.979030 9.790016 6.073095 45 H 2.551515 3.920327 3.492215 8.027718 4.408012 46 H 2.761955 4.796867 4.202250 8.596167 5.104604 47 H 2.690900 4.480863 4.406192 9.457245 5.600418 48 H 3.434346 5.704163 5.410981 10.255221 6.538560 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406328 1.397486 0.000000 24 C 2.780698 2.417883 1.396654 0.000000 25 C 2.407923 2.782532 2.407443 1.384414 0.000000 26 C 8.019428 9.055884 9.010485 7.906681 6.701298 27 C 8.710602 9.615773 9.373395 8.157537 7.076322 28 C 10.091463 10.999022 10.737165 9.503167 8.444351 29 C 10.829598 11.836183 11.702575 10.525968 9.386827 30 C 10.289408 11.394237 11.422270 10.340477 9.114420 31 C 8.930749 10.057802 10.142669 9.109403 7.852629 32 H 7.748517 8.151303 7.826883 7.044446 6.582904 33 H 9.020319 9.952654 9.971076 9.050974 8.020801 34 H 5.125625 6.001306 5.830357 4.707211 3.532690 35 H 6.794496 8.060667 8.386906 7.530280 6.158570 36 H 2.929815 4.248294 5.263254 5.269908 4.273324 37 H 1.084300 2.132834 3.384503 3.864728 3.394565 38 H 2.146709 1.083868 2.151700 3.398588 3.866358 39 H 3.864562 3.398809 2.151045 1.083880 2.146605 40 H 3.387749 3.865443 3.390614 2.142932 1.082932 41 H 8.287166 9.077882 8.702661 7.432988 6.453029 42 H 11.907891 12.903883 12.742993 11.547169 10.429426 43 H 10.999888 12.156941 12.270441 11.237310 9.979036 44 H 7.031639 8.173766 8.474215 7.697796 6.476001 45 H 5.349092 6.434990 6.719209 5.995949 4.816110 46 H 6.457715 7.444871 7.324600 6.168858 4.938848 47 H 6.796267 7.952856 8.107294 7.141756 5.829101 48 H 7.839939 8.942188 8.942968 7.832067 6.550487 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401611 1.384207 0.000000 29 C 2.819035 2.426255 1.383716 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388275 1.381737 32 H 5.611097 5.565249 6.393854 7.183368 7.219589 33 H 3.042765 3.466349 3.851901 3.895580 3.512703 34 H 3.200703 3.615457 4.999274 5.878895 5.635986 35 H 2.748392 4.026710 4.977720 5.028604 4.074123 36 H 7.296503 8.323287 9.605072 10.016849 9.187277 37 H 8.320024 9.150090 10.514272 11.136923 10.472972 38 H 10.033024 10.637641 12.021227 12.827326 12.339102 39 H 8.129623 8.196813 9.492661 10.610086 10.565889 40 H 5.882776 6.142686 7.491826 8.486112 8.306145 41 H 2.144381 1.081201 2.145027 3.400278 3.866460 42 H 3.901649 3.398306 2.140399 1.082983 2.165462 43 H 3.404184 3.867988 3.379518 2.166307 1.083303 44 H 2.716109 3.950513 4.873475 4.922886 3.996094 45 H 3.453899 4.477311 5.691404 6.104943 5.400429 46 H 3.319528 3.663727 4.763759 5.475618 5.252263 47 H 4.012872 4.735678 5.661599 5.993379 5.440177 48 H 2.672640 3.195693 3.950222 4.277159 3.896934 31 32 33 34 35 31 C 0.000000 32 H 6.483930 0.000000 33 H 3.058018 4.158281 0.000000 34 H 4.434147 4.814092 4.817051 0.000000 35 H 2.805578 7.113619 4.799778 3.531283 0.000000 36 H 7.828626 8.693494 8.580113 5.281671 5.211906 37 H 9.094953 8.248324 9.230108 5.663455 6.806624 38 H 10.988985 8.918125 10.804215 7.026519 8.930652 39 H 9.408743 7.054799 9.294741 4.979328 8.067557 40 H 7.100169 6.208507 7.413945 2.736060 5.613542 41 H 3.363488 5.185991 4.004694 3.177907 4.516092 42 H 3.384171 7.961035 4.657997 6.930642 6.036846 43 H 2.129964 8.021346 4.066484 6.552396 4.538970 44 H 2.769745 5.161916 2.731048 3.613368 2.597064 45 H 4.082211 4.579209 3.808974 2.518530 3.043960 46 H 4.256887 7.273122 6.134716 2.689280 3.057133 47 H 4.448012 8.510533 6.798320 3.945991 2.525978 48 H 3.098754 7.810734 5.669991 3.788992 2.475715 36 37 38 39 40 36 H 0.000000 37 H 2.316697 0.000000 38 H 4.714119 2.460134 0.000000 39 H 6.282421 4.948540 4.291517 0.000000 40 H 4.739763 4.288342 4.949277 2.474888 0.000000 41 H 8.239555 8.838566 10.122318 7.367841 5.472351 42 H 11.080177 12.219800 13.899454 11.591208 9.509621 43 H 9.681057 11.097959 13.068794 11.517186 9.215160 44 H 6.043363 7.053054 8.983056 8.205644 6.031938 45 H 4.831198 5.465776 7.258957 6.560872 4.499875 46 H 5.806006 6.889761 8.470744 6.395686 4.056871 47 H 5.370607 6.979080 8.883890 7.560685 5.167537 48 H 6.700196 8.116080 9.932194 8.098408 5.710669 41 42 43 44 45 41 H 0.000000 42 H 4.279976 0.000000 43 H 4.949127 2.532344 0.000000 44 H 4.441465 5.919367 4.469375 0.000000 45 H 4.560389 7.160301 6.041310 1.774009 0.000000 46 H 3.499723 6.436974 6.087591 4.752843 4.375517 47 H 4.900816 6.914268 6.022201 4.939794 4.826473 48 H 3.547579 5.178799 4.598597 4.434782 4.737019 46 47 48 46 H 0.000000 47 H 1.776635 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338049 0.0735403 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1358460224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0947394281 Hartrees. 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-44707.chk" B after Tr= -0.000007 -0.000006 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000138 -0.000000643 -0.000000186 2 9 -0.000000656 -0.000000270 0.000000301 3 9 0.000000602 0.000000291 -0.000000107 4 8 -0.000001147 0.000000730 0.000000740 5 7 -0.000001470 0.000000997 -0.000001229 6 7 0.000000721 0.000000023 -0.000000103 7 7 0.000000796 0.000000202 -0.000000684 8 7 -0.000001652 0.000000479 -0.000000590 9 7 -0.000000659 0.000000288 0.000000559 10 6 -0.000001204 0.000000102 0.000001221 11 6 -0.000000930 -0.000000475 0.000001946 12 6 0.000000487 -0.000001163 0.000000334 13 6 0.000002054 -0.000000192 0.000000949 14 6 0.000000290 0.000000467 -0.000001203 15 6 0.000000242 -0.000000143 0.000000316 16 6 0.000001697 0.000000418 -0.000000617 17 6 -0.000000355 -0.000000363 0.000000819 18 6 0.000000006 -0.000000368 -0.000000392 19 6 -0.000000092 0.000000223 -0.000001080 20 6 -0.000000421 -0.000000354 0.000000275 21 6 0.000000074 0.000000750 0.000000484 22 6 0.000000933 -0.000000980 -0.000000469 23 6 -0.000000304 -0.000000043 0.000001106 24 6 0.000000325 0.000000211 0.000000979 25 6 0.000000305 -0.000000953 -0.000000941 26 6 -0.000000067 -0.000000356 0.000000305 27 6 0.000000574 0.000000350 -0.000000248 28 6 0.000000008 0.000000632 0.000000402 29 6 0.000000780 -0.000000346 -0.000000473 30 6 -0.000000176 0.000000248 -0.000000335 31 6 0.000000887 -0.000000269 0.000000130 32 1 -0.000000185 0.000000398 0.000000431 33 1 -0.000000089 0.000000086 -0.000000281 34 1 0.000000249 0.000000088 -0.000001322 35 1 -0.000000526 -0.000000232 -0.000000202 36 1 -0.000000350 -0.000000236 -0.000000259 37 1 -0.000000424 -0.000000322 -0.000000171 38 1 -0.000000404 -0.000000146 -0.000000228 39 1 -0.000000087 0.000000159 0.000000065 40 1 0.000000069 0.000000402 0.000000253 41 1 -0.000000070 0.000000273 0.000000353 42 1 0.000000028 0.000000256 0.000000125 43 1 0.000000175 0.000000042 -0.000000251 44 1 -0.000000183 -0.000000064 0.000000215 45 1 -0.000000512 0.000000249 0.000000252 46 1 0.000000043 -0.000000029 -0.000000189 47 1 0.000000399 -0.000000185 -0.000000333 48 1 0.000000359 -0.000000232 -0.000000669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002054 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001394 RMS 0.000000350 Search for a local minimum. Step number 90 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 DE= 4.50D-11 DEPred=-2.28D-11 R=-1.97D+00 Trust test=-1.97D+00 RLast= 9.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 -1 ITU= 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00223 0.00267 0.00289 0.00321 0.00415 Eigenvalues --- 0.00733 0.00893 0.01126 0.01266 0.01636 Eigenvalues --- 0.01813 0.01844 0.01887 0.01960 0.02025 Eigenvalues --- 0.02086 0.02122 0.02164 0.02180 0.02189 Eigenvalues --- 0.02202 0.02213 0.02241 0.02255 0.02292 Eigenvalues --- 0.02310 0.02354 0.02385 0.02451 0.02577 Eigenvalues --- 0.02707 0.03016 0.03441 0.04261 0.04548 Eigenvalues --- 0.04960 0.05137 0.05286 0.05354 0.05552 Eigenvalues --- 0.05660 0.05755 0.06246 0.06775 0.07469 Eigenvalues --- 0.08041 0.08218 0.08351 0.09792 0.12156 Eigenvalues --- 0.13440 0.14327 0.15161 0.15250 0.15415 Eigenvalues --- 0.15503 0.15757 0.15915 0.15928 0.15965 Eigenvalues --- 0.15996 0.16008 0.16044 0.16658 0.18091 Eigenvalues --- 0.18798 0.19289 0.19995 0.20614 0.21206 Eigenvalues --- 0.21772 0.22111 0.22542 0.22855 0.23222 Eigenvalues --- 0.23471 0.23527 0.24128 0.24289 0.24324 Eigenvalues --- 0.25006 0.25097 0.25738 0.25954 0.26493 Eigenvalues --- 0.27106 0.28208 0.29702 0.30333 0.30702 Eigenvalues --- 0.32242 0.33045 0.34056 0.34527 0.34696 Eigenvalues --- 0.34714 0.34802 0.35134 0.35425 0.35513 Eigenvalues --- 0.35570 0.35582 0.35614 0.35762 0.35834 Eigenvalues --- 0.36010 0.36091 0.36935 0.37216 0.37757 Eigenvalues --- 0.38896 0.39517 0.40102 0.41524 0.42665 Eigenvalues --- 0.43467 0.44140 0.44313 0.45123 0.45367 Eigenvalues --- 0.45660 0.46357 0.46631 0.47568 0.47687 Eigenvalues --- 0.48310 0.48980 0.50443 0.51275 0.51636 Eigenvalues --- 0.52431 0.52965 0.54605 0.56008 0.56831 Eigenvalues --- 0.64039 0.65592 1.30147 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.34334931D-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= 2.23059521D-03 Quartic linear search produced a step of -0.61820. Iteration 1 RMS(Cart)= 0.00001814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 0.00000 0.00001 3.28312 R2 3.25236 0.00000 0.00000 -0.00000 0.00000 3.25236 R3 2.56799 0.00000 0.00000 0.00000 0.00000 2.56800 R4 2.53436 0.00000 0.00000 0.00000 0.00000 2.53436 R5 2.65095 -0.00000 -0.00000 -0.00000 -0.00001 2.65095 R6 1.84005 -0.00000 -0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 0.00000 0.00000 0.00000 0.00000 2.55414 R8 2.54570 -0.00000 -0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 -0.00000 -0.00000 -0.00000 -0.00000 2.72666 R10 2.48937 -0.00000 -0.00000 -0.00000 -0.00000 2.48936 R11 2.56826 0.00000 0.00000 -0.00000 0.00000 2.56827 R12 2.48546 0.00000 0.00000 0.00000 0.00000 2.48546 R13 2.45421 -0.00000 -0.00000 -0.00000 -0.00000 2.45421 R14 2.60921 0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 -0.00000 -0.00000 0.00000 0.00000 2.18567 R16 2.04181 0.00000 0.00000 -0.00000 0.00000 2.04181 R17 2.04205 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.93059 -0.00000 -0.00000 -0.00000 -0.00000 2.93059 R19 2.06057 -0.00000 0.00000 0.00000 0.00000 2.06057 R20 2.05881 0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95057 0.00000 0.00000 0.00000 0.00000 2.95057 R22 2.87829 0.00000 0.00000 0.00000 0.00000 2.87829 R23 2.89797 0.00000 -0.00000 0.00000 0.00000 2.89797 R24 2.84359 0.00000 0.00000 0.00000 0.00000 2.84359 R25 2.06385 0.00000 0.00000 0.00000 0.00000 2.06386 R26 2.06136 -0.00000 -0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 0.00000 0.00000 -0.00000 0.00000 2.57710 R30 2.03926 0.00000 0.00000 -0.00000 0.00000 2.03926 R31 2.78285 0.00000 0.00000 0.00000 0.00000 2.78286 R32 2.71120 -0.00000 -0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R35 2.61441 0.00000 0.00000 -0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64087 -0.00000 -0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 0.00000 -0.00000 -0.00000 2.63929 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61617 R41 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R42 2.04645 -0.00000 -0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63054 -0.00000 -0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R46 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 0.00000 0.00000 -0.00000 0.00000 2.62515 R49 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R50 2.61110 0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.87129 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 0.000098 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.709513D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003746 7.876299 6.631010 2 9 0 -2.037038 10.798963 2.859992 3 9 0 2.342089 9.517140 -0.057489 4 8 0 1.068438 8.394041 4.422442 5 7 0 1.132485 11.116155 5.112589 6 7 0 2.111636 10.809782 5.992479 7 7 0 2.806312 12.410074 4.556769 8 7 0 -0.505564 7.375467 6.475035 9 7 0 3.789950 4.382629 12.017811 10 6 0 3.088055 11.611744 5.619950 11 6 0 1.571615 12.064927 4.263033 12 6 0 -0.112553 10.386954 5.120477 13 6 0 -0.073892 9.166381 4.164609 14 6 0 -1.363297 8.304974 4.347112 15 6 0 -1.347201 7.085100 3.417920 16 6 0 -1.492518 7.846381 5.774456 17 6 0 -2.215681 7.206257 8.006545 18 6 0 -0.890180 7.013007 7.750622 19 6 0 3.003295 4.831821 11.298687 20 6 0 0.112427 6.461167 8.677379 21 6 0 -0.129332 6.399339 10.052987 22 6 0 0.812305 5.864587 10.914025 23 6 0 2.024289 5.386480 10.408585 24 6 0 2.280238 5.453572 9.037224 25 6 0 1.330397 5.986985 8.182894 26 6 0 0.038767 9.658137 2.727462 27 6 0 1.155011 9.346407 1.957312 28 6 0 1.257138 9.832194 0.665177 29 6 0 0.283183 10.631442 0.093092 30 6 0 -0.835658 10.950800 0.852040 31 6 0 -0.934592 10.461776 2.140553 32 1 0 4.037298 11.627625 6.135819 33 1 0 0.962269 12.462293 3.463962 34 1 0 0.964574 8.014220 5.312979 35 1 0 -2.224912 8.931426 4.106359 36 1 0 -2.763565 6.975125 8.907060 37 1 0 -1.054950 6.790202 10.460620 38 1 0 0.620348 5.822021 11.979909 39 1 0 3.222384 5.085680 8.647594 40 1 0 1.524236 6.036207 7.118589 41 1 0 1.941991 8.734707 2.376215 42 1 0 0.407220 10.991397 -0.920762 43 1 0 -1.632921 11.572193 0.462439 44 1 0 -0.928067 11.056585 4.845664 45 1 0 -0.261695 10.050322 6.145849 46 1 0 -0.449564 6.493862 3.603880 47 1 0 -2.225791 6.459117 3.588428 48 1 0 -1.344591 7.399046 2.372578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867962 0.000000 3 F 8.718160 5.415858 0.000000 4 O 4.661385 4.227160 4.790962 0.000000 5 N 5.469065 3.901369 5.545241 2.808969 0.000000 6 N 5.931287 5.198470 6.190811 3.064161 1.351594 7 N 7.656001 5.378919 5.465889 4.377987 2.187432 8 N 2.552659 5.209057 7.441086 2.779949 4.304905 9 N 9.347602 12.609076 13.201227 9.010421 10.004229 10 C 7.217051 5.877462 6.097306 3.983277 2.080211 11 C 6.639717 4.073520 5.074619 3.708639 1.347126 12 C 4.116320 2.997196 5.795962 2.419441 1.442885 13 C 4.041223 2.867280 4.877100 1.402820 2.481055 14 C 2.844472 2.980844 5.882155 2.434532 3.836355 15 C 3.700551 3.818369 5.621757 2.925355 5.026942 16 C 1.737351 4.184297 7.176854 2.947264 4.245012 17 C 1.721075 6.279049 9.546837 5.004204 5.905294 18 C 2.542826 6.290231 8.813901 4.101246 5.280740 19 C 8.193937 11.498840 12.302526 7.982220 9.014465 20 C 3.987575 7.568267 9.518838 4.770162 5.951232 21 C 4.706760 8.644952 10.865096 6.092333 6.946082 22 C 6.078935 9.865813 11.664284 6.971685 7.831867 23 C 6.763905 10.137584 11.256200 6.767051 7.853156 24 C 6.291260 9.239603 9.961437 5.604554 6.984622 25 C 4.976208 7.926414 9.021609 4.472532 5.981165 26 C 5.260181 2.372344 3.616784 2.351833 3.001811 27 C 6.426502 3.621316 2.344723 2.644119 3.617775 28 C 7.587609 4.074734 1.341128 4.027522 4.630720 29 C 7.819148 3.614862 2.345940 4.936179 5.113865 30 C 6.895626 2.344834 3.602873 4.786478 4.696085 31 C 5.579452 1.358925 4.057137 3.673509 3.678861 32 H 7.993369 6.950919 6.759063 4.712309 3.121944 33 H 6.840381 3.482426 4.793584 4.180985 2.135189 34 H 4.183753 4.773008 5.744410 0.973708 3.112932 35 H 2.844949 2.253091 6.207913 3.351842 4.130092 36 H 2.459717 7.191425 10.625096 6.067072 6.835594 37 H 4.432079 8.648943 11.384494 6.598536 7.218046 38 H 6.779737 10.724017 12.708944 7.995710 8.686209 39 H 7.114693 9.685012 9.807713 5.782443 7.295928 40 H 4.911852 7.314517 8.017598 3.610587 5.475707 41 H 6.580308 4.508644 2.587507 2.250821 3.716765 42 H 8.852558 4.506166 2.581161 5.977734 6.078067 43 H 7.320523 2.551364 4.504916 5.751488 5.429488 44 H 4.196441 2.288903 6.091365 3.354741 2.078623 45 H 3.532789 3.809089 6.748732 2.735444 2.036508 46 H 4.195056 4.648370 5.508099 2.566136 5.113187 47 H 3.445420 4.404601 6.596191 3.910429 5.940462 48 H 4.595085 3.503782 4.897260 3.318835 5.240273 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344780 6.324202 0.000000 9 N 8.968259 11.003389 7.624362 0.000000 10 C 1.317314 1.359068 5.620615 9.679122 0.000000 11 C 2.204086 1.315250 5.585576 11.138909 2.084752 12 C 2.426147 3.595908 3.325408 9.942569 3.463160 13 C 3.289135 4.355560 2.954959 9.974284 4.253908 14 C 4.588731 5.855035 2.475428 10.038943 5.689410 15 C 5.697821 6.848649 3.184119 10.375538 6.709019 16 C 4.671103 6.386704 1.298710 8.881527 5.931567 17 C 5.980595 8.012557 2.301881 7.754402 7.296147 18 C 5.149511 7.279635 1.380735 6.857945 6.443175 19 C 8.042817 10.145057 6.484586 1.156607 8.844354 20 C 5.487803 7.721784 2.463367 5.385442 6.688100 21 C 6.400130 8.657675 3.727749 4.825809 7.561254 22 C 7.096818 9.339923 4.870747 3.504414 8.138555 23 C 6.994413 9.175303 5.082228 2.591310 7.925688 24 C 6.163431 8.291209 4.244901 3.508568 7.088964 25 C 5.354215 7.522179 2.866256 4.830109 6.426193 26 C 4.035271 4.310316 4.421671 11.323115 4.634785 27 C 4.397633 4.343964 5.201148 11.523700 4.720523 28 C 5.483247 4.918322 6.549586 12.845046 5.573942 29 C 6.178820 5.427165 7.207822 13.912010 6.274908 30 C 5.927103 5.396150 6.671585 13.755420 6.210100 31 C 4.923205 4.860897 5.338267 12.523480 5.441536 32 H 2.097043 2.149640 6.231654 9.335363 1.080478 33 H 3.231910 2.144166 6.090722 12.101450 3.144946 34 H 3.097198 4.825700 1.979820 8.131789 4.188745 35 H 5.088351 6.133276 3.314784 10.929831 6.140251 36 H 6.853244 8.915561 3.342691 7.703660 8.157499 37 H 6.793274 9.019300 4.065618 5.629770 7.990235 38 H 7.934168 10.162869 5.829624 3.481332 8.947601 39 H 6.406928 8.399685 4.884745 3.489237 7.195428 40 H 4.939653 6.988048 2.515525 5.645366 5.981476 41 H 4.172779 4.360067 4.963707 10.738525 4.484710 42 H 7.122564 6.145862 8.282870 14.917284 7.095958 43 H 6.721929 6.096914 7.418541 14.650051 6.992074 44 H 3.258204 3.982585 4.047713 10.873871 4.127585 45 H 2.496598 4.184049 2.706046 9.111450 3.733019 46 H 5.558086 6.819845 3.003980 9.655311 6.540031 47 H 6.597046 7.853255 3.483013 10.561981 7.675520 48 H 6.056592 6.863751 4.187443 11.335467 6.923915 11 12 13 14 15 11 C 0.000000 12 C 2.527296 0.000000 13 C 3.334509 1.550799 0.000000 14 C 4.770537 2.548939 1.561376 0.000000 15 C 5.833728 3.914753 2.551586 1.533542 0.000000 16 C 5.428576 2.964203 2.519227 1.504765 2.480711 17 C 7.208617 4.782192 4.815581 3.914740 4.671661 18 C 6.614046 4.348090 4.261788 3.671090 4.357335 19 C 10.191563 8.873460 8.896772 8.913715 9.279578 20 C 7.281333 5.302261 5.264788 4.932403 5.493788 21 C 8.277419 6.342791 6.506349 6.140938 6.780677 22 C 9.124498 7.407588 7.565832 7.335740 7.895866 23 C 9.087044 7.585177 7.594554 7.532251 7.944913 24 C 8.185662 6.738294 6.562717 6.588095 6.884531 25 C 7.236358 5.551597 5.312928 5.228986 5.574976 26 C 3.240408 2.506111 1.523124 2.533791 3.003025 27 C 3.588909 3.563014 2.532740 3.624583 3.675316 28 C 4.246006 4.693987 3.802758 4.770296 4.680459 29 C 4.593838 5.048860 4.341792 5.120550 5.127297 30 C 4.321009 4.365817 3.838952 4.415238 4.667875 31 C 3.654598 3.092134 2.552578 3.115202 3.633710 32 H 3.127003 4.448758 5.181243 6.588316 7.550784 33 H 1.080610 2.864668 3.525277 4.844741 5.852348 34 H 4.228370 2.612876 1.929932 2.537010 3.130305 35 H 4.925139 2.758452 2.164598 1.092146 2.157138 36 H 8.140445 5.745141 5.875949 4.952007 5.669994 37 H 8.551705 6.507063 6.800622 6.305918 7.054927 38 H 9.971407 8.272096 8.529105 8.267981 8.875487 39 H 8.405909 7.187897 6.900341 7.063036 7.226913 40 H 6.670975 5.059696 4.591078 4.600678 4.800029 41 H 3.845469 3.805529 2.729190 3.872213 3.824282 42 H 5.420333 6.093610 5.424311 6.172690 6.096008 43 H 4.995634 5.041193 4.682367 5.083119 5.380568 44 H 2.757648 1.090409 2.183191 2.830077 4.241087 45 H 3.311292 1.089473 2.177599 2.737740 4.172824 46 H 5.962920 4.191636 2.756429 2.160424 1.090823 47 H 6.804446 4.716020 3.505985 2.174094 1.092175 48 H 5.817948 4.242223 2.819489 2.172519 1.091472 16 17 18 19 20 16 C 0.000000 17 C 2.432066 0.000000 18 C 2.227679 1.363743 0.000000 19 C 7.734147 6.611646 5.701358 0.000000 20 C 3.594666 2.534810 1.472625 4.228847 0.000000 21 C 4.717841 3.031813 2.501271 3.717827 1.398058 22 C 5.971171 4.407065 3.771531 2.452551 2.418331 23 C 6.316185 5.201801 4.266671 1.434706 2.794145 24 C 5.532167 4.934318 3.760150 2.454303 2.417466 25 C 4.150515 3.753984 2.484058 3.720371 1.397432 26 C 3.861536 6.242032 5.752546 10.273638 6.754817 27 C 4.881606 7.248105 6.571911 10.538450 7.387212 28 C 6.132601 8.535321 7.922267 11.879576 8.767529 29 C 6.571726 8.977692 8.550300 12.907361 9.545173 30 C 5.856540 8.192253 7.943527 12.700862 9.071472 31 C 4.511853 6.830040 6.585503 11.448788 7.735063 32 H 6.708745 7.883391 6.941350 8.596937 6.968245 33 H 5.715856 7.639394 7.176472 11.125323 7.994715 34 H 2.505679 4.245247 3.222522 7.079036 3.802278 35 H 2.120442 4.264709 4.329261 9.791348 5.697329 36 H 3.491111 1.079132 2.201898 6.600781 2.930569 37 H 4.823600 2.746431 2.724129 4.583336 2.156614 38 H 6.860749 5.074130 4.646182 2.668894 3.401941 39 H 6.173061 5.871996 4.629506 2.672216 3.400688 40 H 3.766195 4.018017 2.680113 4.594712 2.145605 41 H 4.912537 7.164008 6.314246 9.796397 6.944131 42 H 7.637151 10.045084 9.628278 13.928206 10.617636 43 H 6.489909 8.735819 8.628758 13.577606 9.831280 44 H 3.389199 5.145302 4.979030 9.790035 6.073099 45 H 2.551513 3.920326 3.492216 8.027743 4.408021 46 H 2.761967 4.796889 4.202276 8.596201 5.104635 47 H 2.690894 4.480857 4.406190 9.457248 5.600418 48 H 3.434351 5.704170 5.410996 10.255252 6.538580 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397484 0.000000 24 C 2.780697 2.417880 1.396653 0.000000 25 C 2.407923 2.782531 2.407445 1.384415 0.000000 26 C 8.019434 9.055893 9.010493 7.906684 6.701298 27 C 8.710608 9.615781 9.373403 8.157540 7.076323 28 C 10.091469 10.999030 10.737173 9.503170 8.444351 29 C 10.829606 11.836193 11.702584 10.525971 9.386828 30 C 10.289417 11.394248 11.422281 10.340482 9.114422 31 C 8.930757 10.057813 10.142679 9.109407 7.852631 32 H 7.748547 8.151346 7.826917 7.044455 6.582906 33 H 9.020324 9.952671 9.971098 9.050992 8.020814 34 H 5.125636 6.001319 5.830370 4.707217 3.532694 35 H 6.794505 8.060677 8.386919 7.530290 6.158579 36 H 2.929822 4.248300 5.263261 5.269916 4.273332 37 H 1.084300 2.132834 3.384503 3.864727 3.394566 38 H 2.146706 1.083867 2.151699 3.398586 3.866356 39 H 3.864560 3.398806 2.151046 1.083880 2.146604 40 H 3.387749 3.865441 3.390615 2.142933 1.082932 41 H 8.287168 9.077885 8.702664 7.432987 6.453026 42 H 11.907898 12.903893 12.743002 11.547172 10.429427 43 H 10.999900 12.156955 12.270454 11.237316 9.979040 44 H 7.031651 8.173784 8.474230 7.697801 6.476003 45 H 5.349104 6.435010 6.719231 5.995964 4.816121 46 H 6.457744 7.444900 7.324633 6.168894 4.938882 47 H 6.796266 7.952853 8.107297 7.141764 5.829108 48 H 7.839958 8.942208 8.942996 7.832098 6.550515 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401613 1.384207 0.000000 29 C 2.819037 2.426255 1.383715 0.000000 30 C 2.439837 2.785402 2.380334 1.389171 0.000000 31 C 1.392022 2.375724 2.716024 2.388276 1.381738 32 H 5.611063 5.565200 6.393808 7.183335 7.219564 33 H 3.042792 3.466395 3.851956 3.895631 3.512733 34 H 3.200699 3.615451 4.999268 5.878891 5.635983 35 H 2.748400 4.026722 4.977729 5.028609 4.074124 36 H 7.296508 8.323293 9.605078 10.016853 9.187283 37 H 8.320036 9.150102 10.514284 11.136937 10.472989 38 H 10.033035 10.637651 12.021238 12.827340 12.339117 39 H 8.129621 8.196811 9.492658 10.610084 10.565888 40 H 5.882770 6.142681 7.491821 8.486106 8.306140 41 H 2.144379 1.081200 2.145029 3.400279 3.866459 42 H 3.901651 3.398307 2.140401 1.082983 2.165460 43 H 3.404186 3.867988 3.379518 2.166306 1.083304 44 H 2.716101 3.950507 4.873472 4.922887 3.996094 45 H 3.453904 4.477321 5.691415 6.104954 5.400436 46 H 3.319519 3.663722 4.763745 5.475593 5.252236 47 H 4.012880 4.735694 5.661610 5.993381 5.440175 48 H 2.672660 3.195726 3.950242 4.277158 3.896922 31 32 33 34 35 31 C 0.000000 32 H 6.483906 0.000000 33 H 3.058032 4.158280 0.000000 34 H 4.434145 4.814083 4.817076 0.000000 35 H 2.805581 7.113612 4.799773 3.531291 0.000000 36 H 7.828632 8.693519 8.580103 5.281681 5.211909 37 H 9.094969 8.248368 9.230115 5.663472 6.806636 38 H 10.988998 8.918183 10.804235 7.026535 8.930661 39 H 9.408742 7.054796 9.294761 4.979329 8.067565 40 H 7.100164 6.208484 7.413952 2.736053 5.613549 41 H 3.363485 5.185934 4.004741 3.177897 4.516102 42 H 3.384171 7.961003 4.658049 6.930638 6.036849 43 H 2.129967 8.021327 4.066501 6.552395 4.538971 44 H 2.769741 5.161922 2.731024 3.613371 2.597052 45 H 4.082215 4.579227 3.808965 2.518555 3.043957 46 H 4.256867 7.273113 6.134739 2.689293 3.057133 47 H 4.448012 8.510520 6.798334 3.945991 2.525978 48 H 3.098749 7.810735 5.670026 3.789015 2.475712 36 37 38 39 40 36 H 0.000000 37 H 2.316703 0.000000 38 H 4.714119 2.460129 0.000000 39 H 6.282428 4.948539 4.291516 0.000000 40 H 4.739771 4.288343 4.949275 2.474887 0.000000 41 H 8.239558 8.838573 10.122323 7.367836 5.472343 42 H 11.080180 12.219814 13.899468 11.591207 9.509616 43 H 9.681064 11.097978 13.068811 11.517187 9.215156 44 H 6.043368 7.053074 8.983079 8.205645 6.031929 45 H 4.831198 5.465793 7.258980 6.560884 4.499877 46 H 5.806026 6.889790 8.470771 6.395720 4.056910 47 H 5.370597 6.979077 8.883882 7.560694 5.167552 48 H 6.700198 8.116096 9.932211 8.098441 5.710702 41 42 43 44 45 41 H 0.000000 42 H 4.279980 0.000000 43 H 4.949127 2.532340 0.000000 44 H 4.441456 5.919368 4.469377 0.000000 45 H 4.560397 7.160312 6.041316 1.774006 0.000000 46 H 3.499726 6.436947 6.087563 4.752834 4.375536 47 H 4.900834 6.914268 6.022196 4.939781 4.826472 48 H 3.547622 5.178795 4.598578 4.434775 4.737035 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338052 0.0735402 0.0655826 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1349699648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0938634041 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= 0.000002 -0.000015 0.000018 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000005 -0.000003 0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000163 -0.000000303 -0.000001085 2 9 0.000000292 -0.000000410 -0.000000802 3 9 0.000000367 0.000000399 0.000000211 4 8 0.000000847 0.000000118 -0.000000226 5 7 0.000000542 0.000000982 0.000001343 6 7 -0.000000885 -0.000000755 0.000000397 7 7 -0.000001099 0.000000100 0.000000614 8 7 0.000000515 -0.000001169 0.000000186 9 7 -0.000000379 -0.000000100 0.000000161 10 6 0.000000295 0.000000591 0.000000196 11 6 0.000000296 0.000000555 -0.000001677 12 6 -0.000000551 0.000000341 -0.000000022 13 6 -0.000001115 0.000000493 -0.000000495 14 6 -0.000000216 -0.000000349 0.000000216 15 6 0.000000054 0.000000123 -0.000000466 16 6 -0.000000596 0.000000341 0.000000710 17 6 -0.000000378 -0.000000352 -0.000000572 18 6 0.000000895 0.000000046 -0.000000313 19 6 0.000000702 0.000000333 0.000000043 20 6 0.000000025 0.000000072 -0.000000215 21 6 -0.000000701 -0.000000623 -0.000000511 22 6 -0.000000741 0.000000205 0.000000105 23 6 -0.000000513 -0.000000016 -0.000000174 24 6 0.000000049 -0.000000156 -0.000000402 25 6 -0.000000266 0.000000347 0.000000529 26 6 0.000000042 0.000000035 -0.000000880 27 6 -0.000000202 0.000000134 0.000000334 28 6 0.000000531 -0.000000185 0.000000283 29 6 0.000000150 0.000000533 0.000000116 30 6 -0.000000133 0.000000028 0.000000546 31 6 -0.000000240 0.000000358 0.000000398 32 1 -0.000000470 0.000000247 0.000000538 33 1 -0.000000072 0.000000053 0.000000446 34 1 -0.000000193 -0.000000435 0.000000866 35 1 0.000000737 -0.000000185 -0.000000019 36 1 0.000000033 -0.000000300 -0.000000049 37 1 -0.000000160 -0.000000010 -0.000000272 38 1 -0.000000178 -0.000000105 0.000000058 39 1 0.000000061 0.000000150 0.000000222 40 1 0.000000141 -0.000000024 -0.000000190 41 1 0.000000347 0.000000273 0.000000012 42 1 0.000000334 0.000000062 -0.000000101 43 1 0.000000166 -0.000000206 -0.000000032 44 1 0.000000219 -0.000000259 0.000000305 45 1 0.000000276 -0.000000496 -0.000000334 46 1 0.000000568 -0.000000184 0.000000153 47 1 0.000000315 -0.000000258 -0.000000352 48 1 0.000000447 -0.000000036 0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001677 RMS 0.000000460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001125 RMS 0.000000281 Search for a local minimum. Step number 91 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 DE= 6.37D-12 DEPred=-8.71D-11 R=-7.31D-02 Trust test=-7.31D-02 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00213 0.00285 0.00324 0.00379 0.00432 Eigenvalues --- 0.00772 0.00899 0.01141 0.01496 0.01624 Eigenvalues --- 0.01853 0.01873 0.01919 0.01999 0.02046 Eigenvalues --- 0.02109 0.02144 0.02175 0.02184 0.02202 Eigenvalues --- 0.02208 0.02240 0.02253 0.02256 0.02295 Eigenvalues --- 0.02303 0.02381 0.02390 0.02527 0.02666 Eigenvalues --- 0.02747 0.03392 0.03931 0.04533 0.04896 Eigenvalues --- 0.05140 0.05249 0.05270 0.05404 0.05559 Eigenvalues --- 0.05737 0.05827 0.06188 0.06802 0.07524 Eigenvalues --- 0.08100 0.08156 0.08581 0.09787 0.12429 Eigenvalues --- 0.13667 0.14439 0.15212 0.15397 0.15456 Eigenvalues --- 0.15517 0.15761 0.15925 0.15952 0.15982 Eigenvalues --- 0.15995 0.16036 0.16050 0.16752 0.18428 Eigenvalues --- 0.19566 0.19848 0.20374 0.20793 0.21418 Eigenvalues --- 0.22091 0.22349 0.22554 0.22917 0.23175 Eigenvalues --- 0.23472 0.23622 0.24207 0.24349 0.24539 Eigenvalues --- 0.25025 0.25190 0.25828 0.26172 0.26729 Eigenvalues --- 0.27114 0.28272 0.30119 0.30614 0.30747 Eigenvalues --- 0.32355 0.32993 0.34238 0.34526 0.34711 Eigenvalues --- 0.34728 0.34827 0.35187 0.35433 0.35516 Eigenvalues --- 0.35605 0.35619 0.35634 0.35821 0.35858 Eigenvalues --- 0.36072 0.36139 0.36867 0.37573 0.37838 Eigenvalues --- 0.38968 0.39606 0.40183 0.42164 0.42655 Eigenvalues --- 0.43618 0.44163 0.44911 0.45220 0.45507 Eigenvalues --- 0.46046 0.46305 0.47513 0.47622 0.47858 Eigenvalues --- 0.48426 0.49401 0.50461 0.51488 0.51625 Eigenvalues --- 0.52505 0.53269 0.54905 0.56091 0.56880 Eigenvalues --- 0.64434 0.65251 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-8.18061627D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12895989D-03 Quartic linear search produced a step of -0.50605. Iteration 1 RMS(Cart)= 0.00004486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 -0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 0.00000 -0.00000 0.00000 0.00000 3.25236 R3 2.56800 -0.00000 -0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 -0.00000 -0.00000 0.00000 -0.00000 2.53436 R5 2.65095 0.00000 0.00000 -0.00000 0.00000 2.65095 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55414 -0.00000 -0.00000 0.00000 -0.00000 2.55414 R8 2.54570 0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 0.00000 0.00000 0.00000 0.00000 2.72666 R10 2.48936 0.00000 0.00000 -0.00000 0.00000 2.48936 R11 2.56827 0.00000 -0.00000 0.00000 0.00000 2.56827 R12 2.48546 -0.00000 -0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 -0.00000 -0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 -0.00000 -0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R18 2.93059 0.00000 0.00000 -0.00000 0.00000 2.93059 R19 2.06057 -0.00000 -0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 -0.00000 -0.00000 2.05881 R21 2.95057 -0.00000 -0.00000 0.00000 0.00000 2.95057 R22 2.87829 0.00000 -0.00000 0.00000 -0.00000 2.87829 R23 2.89797 -0.00000 -0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 -0.00000 -0.00000 -0.00000 -0.00000 2.84359 R25 2.06386 -0.00000 -0.00000 -0.00000 -0.00000 2.06385 R26 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 0.00000 -0.00000 0.00000 0.00000 2.57710 R30 2.03926 0.00000 -0.00000 0.00000 0.00000 2.03926 R31 2.78286 -0.00000 -0.00000 -0.00000 -0.00000 2.78286 R32 2.71120 0.00000 0.00000 -0.00000 0.00000 2.71120 R33 2.64195 -0.00000 -0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 -0.00000 -0.00000 0.00000 -0.00000 2.64076 R35 2.61441 0.00000 -0.00000 0.00000 0.00000 2.61441 R36 2.04903 -0.00000 -0.00000 0.00000 -0.00000 2.04903 R37 2.64086 0.00000 0.00000 -0.00000 0.00000 2.64086 R38 2.04821 0.00000 0.00000 -0.00000 0.00000 2.04821 R39 2.63929 -0.00000 0.00000 0.00000 0.00000 2.63929 R40 2.61617 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R42 2.04644 0.00000 0.00000 0.00000 0.00000 2.04645 R43 2.62958 -0.00000 -0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 -0.00000 0.00000 0.00000 0.00000 2.63054 R45 2.61577 -0.00000 -0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R47 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 -0.00000 0.00000 0.00000 2.62515 R49 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 0.00000 -0.00000 2.61111 R51 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55984 -0.00000 -0.00000 -0.00000 -0.00000 1.55983 A2 1.87130 -0.00000 -0.00000 0.00000 -0.00000 1.87129 A3 1.91139 0.00000 0.00000 0.00000 0.00000 1.91139 A4 2.10249 -0.00000 -0.00000 -0.00000 -0.00001 2.10248 A5 2.26615 0.00000 -0.00000 0.00000 0.00000 2.26616 A6 1.78736 -0.00000 -0.00000 0.00000 -0.00000 1.78736 A7 1.78766 0.00000 0.00000 0.00000 0.00000 1.78767 A8 1.96260 -0.00000 -0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 -0.00000 -0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 -0.00000 -0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 0.00000 0.00000 0.00000 0.00000 2.14956 A12 1.92836 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 0.00000 -0.00000 0.00000 0.00000 2.14303 A14 2.21180 0.00000 0.00000 -0.00000 0.00000 2.21180 A15 1.95291 0.00000 0.00000 0.00000 0.00000 1.95291 A16 1.91093 -0.00000 0.00000 0.00000 0.00000 1.91093 A17 1.85399 -0.00000 -0.00000 -0.00000 -0.00001 1.85398 A18 1.92479 0.00000 0.00000 0.00000 0.00000 1.92479 A19 1.91806 -0.00000 -0.00001 -0.00000 -0.00001 1.91805 A20 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A21 1.91807 -0.00000 -0.00000 -0.00000 -0.00001 1.91807 A22 1.92542 -0.00000 -0.00000 -0.00000 -0.00000 1.92542 A23 1.86601 0.00000 0.00000 0.00000 0.00000 1.86601 A24 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A25 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A26 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A27 1.93838 -0.00000 -0.00000 0.00000 -0.00000 1.93838 A28 1.92829 0.00000 0.00000 -0.00000 0.00000 1.92829 A29 1.88523 -0.00000 -0.00000 0.00000 -0.00000 1.88523 A30 1.91051 -0.00000 -0.00000 -0.00000 -0.00000 1.91050 A31 1.90815 0.00000 0.00000 0.00000 0.00000 1.90815 A32 1.89248 0.00000 0.00000 0.00000 0.00000 1.89248 A33 1.91399 -0.00000 -0.00000 0.00000 -0.00000 1.91399 A34 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A35 1.93000 -0.00000 -0.00000 0.00000 -0.00000 1.93000 A36 1.90150 -0.00000 0.00000 -0.00000 -0.00000 1.90149 A37 1.89358 0.00000 0.00000 -0.00000 0.00000 1.89358 A38 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 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0.00000 0.00000 0.00000 2.09402 A58 2.09751 -0.00000 -0.00000 -0.00000 -0.00000 2.09750 A59 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A60 2.09290 -0.00000 -0.00000 -0.00000 -0.00000 2.09290 A61 2.08973 0.00000 -0.00000 -0.00000 -0.00000 2.08973 A62 2.10055 0.00000 0.00000 0.00000 0.00000 2.10055 A63 2.10640 0.00000 0.00000 -0.00000 -0.00000 2.10640 A64 2.08099 0.00000 0.00000 -0.00000 -0.00000 2.08099 A65 2.09578 -0.00000 -0.00000 0.00000 0.00000 2.09578 A66 2.10508 -0.00000 -0.00000 0.00000 -0.00000 2.10508 A67 2.13234 -0.00000 -0.00000 -0.00000 -0.00000 2.13234 A68 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 A69 2.09118 -0.00000 -0.00000 0.00000 -0.00000 2.09118 A70 2.09001 0.00000 0.00000 -0.00000 0.00000 2.09001 A71 2.10194 -0.00000 -0.00000 0.00000 -0.00000 2.10194 A72 2.07174 0.00000 -0.00000 0.00000 0.00000 2.07174 A73 2.07411 0.00000 0.00000 -0.00000 -0.00000 2.07411 A74 2.13734 -0.00000 -0.00000 -0.00000 -0.00000 2.13734 A75 2.06441 -0.00000 0.00000 -0.00000 0.00000 2.06441 A76 2.09257 -0.00000 -0.00000 0.00000 -0.00000 2.09257 A77 2.12621 0.00000 0.00000 -0.00000 0.00000 2.12621 A78 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A79 2.12719 0.00000 0.00000 -0.00000 0.00000 2.12719 A80 2.07795 -0.00000 -0.00000 0.00000 -0.00000 2.07795 A81 2.07979 0.00000 0.00000 0.00000 0.00000 2.07980 A82 2.05327 -0.00000 -0.00000 -0.00000 -0.00000 2.05327 A83 2.15009 -0.00000 -0.00000 -0.00000 -0.00000 2.15009 A84 3.13950 -0.00000 0.00001 -0.00001 -0.00000 3.13950 A85 3.14453 0.00000 0.00000 0.00001 0.00001 3.14454 D1 -0.00089 0.00000 0.00000 0.00000 0.00001 -0.00088 D2 3.12333 0.00000 -0.00000 0.00000 0.00000 3.12333 D3 0.00786 -0.00000 0.00000 -0.00000 -0.00000 0.00786 D4 -3.11157 -0.00000 -0.00000 -0.00000 -0.00001 -3.11157 D5 1.15826 0.00000 0.00000 0.00002 0.00003 1.15828 D6 -0.96103 -0.00000 0.00000 0.00002 0.00003 -0.96100 D7 -3.05789 0.00000 0.00000 0.00003 0.00003 -3.05786 D8 0.00896 0.00000 0.00000 0.00001 0.00001 0.00897 D9 3.07335 0.00000 0.00000 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-3.13129 D82 0.00515 -0.00000 -0.00001 0.00000 -0.00000 0.00515 D83 0.00936 -0.00000 0.00000 -0.00000 -0.00000 0.00936 D84 -3.13739 -0.00000 -0.00001 0.00000 -0.00000 -3.13739 D85 0.00667 -0.00000 -0.00001 0.00000 -0.00000 0.00666 D86 3.13846 -0.00000 -0.00001 -0.00000 -0.00001 3.13845 D87 -3.11430 0.00000 0.00000 0.00001 0.00001 -3.11429 D88 0.01749 0.00000 0.00000 0.00000 0.00000 0.01750 D89 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D90 0.00250 0.00000 0.00000 -0.00000 0.00000 0.00251 D91 0.00926 0.00000 0.00000 0.00000 0.00000 0.00926 D92 -3.12936 0.00000 0.00000 0.00000 0.00000 -3.12935 D93 3.13895 0.00000 0.00000 0.00000 0.00001 3.13895 D94 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D95 -0.00563 0.00000 0.00000 -0.00000 0.00000 -0.00562 D96 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D97 -0.00038 -0.00000 -0.00000 0.00000 -0.00000 -0.00038 D98 -3.13677 -0.00000 0.00000 -0.00000 -0.00000 -3.13678 D99 3.13962 -0.00000 -0.00000 0.00000 -0.00000 3.13962 D100 0.00322 0.00000 0.00000 -0.00000 0.00000 0.00323 D101 -3.11104 0.00000 0.00000 -0.00000 0.00000 -3.11103 D102 0.01924 -0.00000 0.00000 -0.00000 0.00000 0.01924 D103 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00132 D104 3.12895 -0.00000 -0.00000 0.00000 -0.00000 3.12895 D105 -0.02424 -0.00000 -0.00001 -0.00000 -0.00001 -0.02424 D106 3.10848 0.00000 -0.00001 0.00000 -0.00000 3.10847 D107 -3.13341 -0.00000 -0.00000 -0.00000 -0.00000 -3.13342 D108 -0.00070 -0.00000 -0.00000 0.00000 0.00000 -0.00070 D109 -3.14079 -0.00000 -0.00000 0.00000 -0.00000 -3.14079 D110 0.00246 -0.00000 0.00000 -0.00000 0.00000 0.00246 D111 0.01220 0.00000 0.00000 -0.00000 0.00000 0.01220 D112 -3.12774 0.00000 0.00000 -0.00000 0.00000 -3.12774 D113 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D114 -0.00178 0.00000 0.00000 0.00000 0.00001 -0.00177 D115 -0.00148 -0.00000 -0.00000 0.00000 -0.00000 -0.00148 D116 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D117 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D118 3.14122 0.00000 0.00000 0.00000 0.00001 3.14123 D119 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D120 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D121 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D122 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D123 -0.00727 0.00000 -0.00000 0.00000 -0.00000 -0.00727 D124 -3.14011 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.341478D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003733 7.876341 6.631015 2 9 0 -2.037060 10.798934 2.859985 3 9 0 2.342093 9.517177 -0.057486 4 8 0 1.068449 8.394056 4.422446 5 7 0 1.132474 11.116168 5.112597 6 7 0 2.111604 10.809824 5.992520 7 7 0 2.806307 12.410079 4.556781 8 7 0 -0.505564 7.375445 6.475024 9 7 0 3.789942 4.382601 12.017792 10 6 0 3.088028 11.611782 5.619994 11 6 0 1.571622 12.064915 4.263020 12 6 0 -0.112559 10.386956 5.120478 13 6 0 -0.073890 9.166384 4.164607 14 6 0 -1.363286 8.304963 4.347108 15 6 0 -1.347162 7.085079 3.417930 16 6 0 -1.492513 7.846381 5.774453 17 6 0 -2.215673 7.206293 8.006550 18 6 0 -0.890178 7.013009 7.750617 19 6 0 3.003291 4.831803 11.298670 20 6 0 0.112424 6.461160 8.677370 21 6 0 -0.129309 6.399392 10.052985 22 6 0 0.812328 5.864638 10.914023 23 6 0 2.024282 5.386464 10.408571 24 6 0 2.280202 5.453492 9.037202 25 6 0 1.330364 5.986912 8.182874 26 6 0 0.038764 9.658140 2.727460 27 6 0 1.155013 9.346425 1.957312 28 6 0 1.257137 9.832214 0.665179 29 6 0 0.283172 10.631450 0.093092 30 6 0 -0.835676 10.950791 0.852038 31 6 0 -0.934606 10.461766 2.140551 32 1 0 4.037255 11.627685 6.135889 33 1 0 0.962295 12.462255 3.463922 34 1 0 0.964572 8.014215 5.312974 35 1 0 -2.224903 8.931404 4.106340 36 1 0 -2.763550 6.975184 8.907075 37 1 0 -1.054901 6.790314 10.460622 38 1 0 0.620397 5.822123 11.979914 39 1 0 3.222325 5.085549 8.647566 40 1 0 1.524180 6.036089 7.118563 41 1 0 1.942002 8.734736 2.376216 42 1 0 0.407205 10.991404 -0.920763 43 1 0 -1.632949 11.572169 0.462435 44 1 0 -0.928081 11.056580 4.845675 45 1 0 -0.261688 10.050312 6.145847 46 1 0 -0.449535 6.493839 3.603930 47 1 0 -2.225761 6.459102 3.588411 48 1 0 -1.344510 7.399015 2.372585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867923 0.000000 3 F 8.718156 5.415858 0.000000 4 O 4.661380 4.227163 4.790967 0.000000 5 N 5.469029 3.901390 5.545242 2.808969 0.000000 6 N 5.931245 5.198490 6.190850 3.064187 1.351594 7 N 7.655964 5.378951 5.465880 4.377973 2.187431 8 N 2.552661 5.209056 7.441092 2.779957 4.304926 9 N 9.347599 12.609073 13.201230 9.010415 10.004238 10 C 7.217010 5.877491 6.097341 3.983289 2.080211 11 C 6.639686 4.073549 5.074581 3.708613 1.347128 12 C 4.116284 2.997209 5.795959 2.419438 1.442886 13 C 4.041208 2.867280 4.877099 1.402822 2.481059 14 C 2.844471 2.980839 5.882154 2.434532 3.836361 15 C 3.700573 3.818374 5.621763 2.925345 5.026944 16 C 1.737349 4.184284 7.176857 2.947269 4.245011 17 C 1.721076 6.279021 9.546836 5.004202 5.905267 18 C 2.542827 6.290219 8.813904 4.101247 5.280737 19 C 8.193934 11.498834 12.302527 7.982212 9.014472 20 C 3.987574 7.568259 9.518843 4.770163 5.951237 21 C 4.706758 8.644925 10.865083 6.092313 6.946043 22 C 6.078933 9.865791 11.664271 6.971666 7.831833 23 C 6.763901 10.137578 11.256204 6.767046 7.853163 24 C 6.291256 9.239616 9.961461 5.604572 6.984676 25 C 4.976204 7.926428 9.021635 4.472556 5.981224 26 C 5.260164 2.372345 3.616783 2.351837 3.001820 27 C 6.426493 3.621316 2.344723 2.644123 3.617778 28 C 7.587598 4.074733 1.341127 4.027526 4.630724 29 C 7.819130 3.614861 2.345940 4.936183 5.113873 30 C 6.895599 2.344832 3.602873 4.786481 4.696097 31 C 5.579424 1.358923 4.057138 3.673513 3.678874 32 H 7.993325 6.950948 6.759121 4.712331 3.121943 33 H 6.840355 3.482457 4.793500 4.180943 2.135191 34 H 4.183741 4.773009 5.744415 0.973709 3.112950 35 H 2.844946 2.253077 6.207900 3.351840 4.130101 36 H 2.459720 7.191395 10.625096 6.067067 6.835555 37 H 4.432076 8.648894 11.384461 6.598498 7.217964 38 H 6.779738 10.723984 12.708920 7.995681 8.686149 39 H 7.114689 9.685040 9.807755 5.782477 7.296016 40 H 4.911845 7.314548 8.017645 3.610643 5.475814 41 H 6.580308 4.508645 2.587506 2.250826 3.716764 42 H 8.852540 4.506165 2.581160 5.977737 6.078076 43 H 7.320490 2.551361 4.504916 5.751491 5.429503 44 H 4.196390 2.288926 6.091370 3.354742 2.078626 45 H 3.532753 3.809104 6.748722 2.735427 2.036503 46 H 4.195055 4.648391 5.508151 2.566138 5.113194 47 H 3.445467 4.404584 6.596187 3.910432 5.940467 48 H 4.595115 3.503803 4.897233 3.318796 5.240261 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344806 6.324214 0.000000 9 N 8.968273 11.003391 7.624353 0.000000 10 C 1.317315 1.359068 5.620635 9.679131 0.000000 11 C 2.204088 1.315250 5.585588 11.138913 2.084753 12 C 2.426144 3.595909 3.325424 9.942572 3.463160 13 C 3.289155 4.355559 2.954967 9.974282 4.253921 14 C 4.588743 5.855036 2.475423 10.038928 5.689419 15 C 5.697832 6.848643 3.184089 10.375493 6.709027 16 C 4.671103 6.386699 1.298710 8.881519 5.931565 17 C 5.980558 8.012526 2.301881 7.754399 7.296110 18 C 5.149505 7.279626 1.380734 6.857941 6.443166 19 C 8.042827 10.145054 6.484577 1.156607 8.844357 20 C 5.487807 7.721781 2.463363 5.385440 6.688101 21 C 6.400077 8.657624 3.727741 4.825811 7.561196 22 C 7.096773 9.339876 4.870738 3.504415 8.138503 23 C 6.994424 9.175302 5.082220 2.591311 7.925694 24 C 6.163506 8.291264 4.244897 3.508567 7.089036 25 C 5.354295 7.522236 2.866253 4.830107 6.426267 26 C 4.035301 4.310323 4.421676 11.323114 4.634812 27 C 4.397670 4.343960 5.201154 11.523700 4.720554 28 C 5.483284 4.918322 6.549590 12.845046 5.573977 29 C 6.178853 5.427178 7.207824 13.912010 6.274943 30 C 5.927131 5.396173 6.671585 13.755418 6.210134 31 C 4.923230 4.860918 5.338268 12.523477 5.441566 32 H 2.097042 2.149641 6.231674 9.335373 1.080478 33 H 3.231911 2.144166 6.090729 12.101450 3.144947 34 H 3.097239 4.825706 1.979820 8.131784 4.188773 35 H 5.088362 6.133283 3.314785 10.929824 6.140262 36 H 6.853190 8.915517 3.342690 7.703655 8.157445 37 H 6.793170 9.019203 4.065605 5.629775 7.990125 38 H 7.934088 10.162789 5.829615 3.481333 8.947511 39 H 6.407051 8.399782 4.884744 3.489233 7.195551 40 H 4.939796 6.988156 2.515527 5.645365 5.981612 41 H 4.172818 4.360050 4.963716 10.738527 4.484737 42 H 7.122599 6.145878 8.282872 14.917285 7.095997 43 H 6.721955 6.096947 7.418539 14.650049 6.992110 44 H 3.258193 3.982597 4.047722 10.873868 4.127584 45 H 2.496574 4.184044 2.706057 9.111443 3.733003 46 H 5.558104 6.819848 3.003922 9.655235 6.540047 47 H 6.597064 7.853253 3.483001 10.561960 7.675532 48 H 6.056588 6.863728 4.187409 11.335403 6.923905 11 12 13 14 15 11 C 0.000000 12 C 2.527301 0.000000 13 C 3.334498 1.550799 0.000000 14 C 4.770534 2.548943 1.561376 0.000000 15 C 5.833716 3.914754 2.551584 1.533541 0.000000 16 C 5.428571 2.964199 2.519227 1.504763 2.480707 17 C 7.208594 4.782166 4.815570 3.914736 4.671663 18 C 6.614042 4.348084 4.261786 3.671083 4.357316 19 C 10.191563 8.873460 8.896768 8.913700 9.279534 20 C 7.281334 5.302262 5.264787 4.932393 5.493758 21 C 8.277380 6.342757 6.506328 6.140923 6.780655 22 C 9.124462 7.407560 7.565813 7.335725 7.895840 23 C 9.087046 7.585179 7.594551 7.532237 7.944872 24 C 8.185708 6.738330 6.562735 6.588086 6.884480 25 C 7.236407 5.551638 5.312951 5.228978 5.574927 26 C 3.240396 2.506113 1.523123 2.533789 3.003028 27 C 3.588878 3.563013 2.532739 3.624582 3.675319 28 C 4.245977 4.693985 3.802757 4.770295 4.680466 29 C 4.593825 5.048860 4.341790 5.120548 5.127307 30 C 4.321013 4.365820 3.838950 4.415234 4.667885 31 C 3.654605 3.092138 2.552577 3.115198 3.633719 32 H 3.127004 4.448756 5.181261 6.588328 7.550796 33 H 1.080609 2.864674 3.525252 4.844731 5.852327 34 H 4.228367 2.612884 1.929934 2.536998 3.130272 35 H 4.925144 2.758461 2.164594 1.092145 2.157140 36 H 8.140413 5.745107 5.875936 4.952005 5.670004 37 H 8.551627 6.506995 6.800581 6.305896 7.054914 38 H 9.971346 8.272049 8.529076 8.267964 8.875467 39 H 8.405987 7.187957 6.900375 7.063030 7.226854 40 H 6.671066 5.059772 4.591125 4.600675 4.799965 41 H 3.845427 3.805525 2.729191 3.872215 3.824282 42 H 5.420323 6.093611 5.424310 6.172687 6.096018 43 H 4.995650 5.041198 4.682366 5.083113 5.380577 44 H 2.757670 1.090408 2.183194 2.830083 4.241097 45 H 3.311298 1.089473 2.177592 2.737740 4.172816 46 H 5.962916 4.191638 2.756441 2.160423 1.090824 47 H 6.804437 4.716024 3.505985 2.174095 1.092176 48 H 5.817920 4.242217 2.819470 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227676 1.363744 0.000000 19 C 7.734139 6.611644 5.701354 0.000000 20 C 3.594661 2.534809 1.472624 4.228844 0.000000 21 C 4.717832 3.031814 2.501268 3.717829 1.398058 22 C 5.971162 4.407065 3.771527 2.452554 2.418330 23 C 6.316177 5.201797 4.266666 1.434707 2.794141 24 C 5.532163 4.934313 3.760146 2.454301 2.417464 25 C 4.150512 3.753979 2.484055 3.720369 1.397432 26 C 3.861534 6.242021 5.752543 10.273635 6.754816 27 C 4.881608 7.248101 6.571911 10.538449 7.387214 28 C 6.132601 8.535315 7.922267 11.879575 8.767531 29 C 6.571722 8.977680 8.550295 12.907359 9.545172 30 C 5.856532 8.192234 7.943519 12.700858 9.071467 31 C 4.511845 6.830020 6.585494 11.448783 7.735058 32 H 6.708743 7.883349 6.941338 8.596941 6.968243 33 H 5.715849 7.639377 7.176468 11.125320 7.994715 34 H 2.505674 4.245238 3.222517 7.079030 3.802276 35 H 2.120441 4.264708 4.329259 9.791340 5.697326 36 H 3.491108 1.079132 2.201896 6.600777 2.930564 37 H 4.823584 2.746434 2.724124 4.583340 2.156612 38 H 6.860740 5.074134 4.646181 2.668897 3.401940 39 H 6.173060 5.871991 4.629503 2.672212 3.400688 40 H 3.766195 4.018009 2.680110 4.594711 2.145605 41 H 4.912544 7.164011 6.314252 9.796397 6.944138 42 H 7.637147 10.045072 9.628274 13.928204 10.617635 43 H 6.489897 8.735795 8.628746 13.577601 9.831272 44 H 3.389187 5.145263 4.979015 9.790029 6.073090 45 H 2.551504 3.920295 3.492205 8.027733 4.408014 46 H 2.761946 4.796863 4.202228 8.596126 5.104572 47 H 2.690906 4.480887 4.406195 9.457229 5.600412 48 H 3.434348 5.704176 5.410975 10.255191 6.538543 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780699 2.417882 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019413 9.055875 9.010491 7.906702 6.701320 27 C 8.710591 9.615765 9.373404 8.157562 7.076348 28 C 10.091452 10.999015 10.737174 9.503191 8.444374 29 C 10.829585 11.836176 11.702583 10.525990 9.386848 30 C 10.289393 11.394227 11.422277 10.340498 9.114438 31 C 8.930733 10.057792 10.142675 9.109422 7.852647 32 H 7.748481 8.151285 7.826922 7.044537 6.582988 33 H 9.020292 9.952641 9.971098 9.051027 8.020851 34 H 5.125615 6.001300 5.830366 4.707234 3.532717 35 H 6.794497 8.060668 8.386912 7.530288 6.158578 36 H 2.929824 4.248300 5.263255 5.269906 4.273321 37 H 1.084300 2.132836 3.384504 3.864728 3.394566 38 H 2.146708 1.083867 2.151699 3.398587 3.866357 39 H 3.864562 3.398808 2.151046 1.083879 2.146604 40 H 3.387750 3.865443 3.390615 2.142934 1.082932 41 H 8.287155 9.077873 8.702668 7.433012 6.453055 42 H 11.907878 12.903876 12.743002 11.547192 10.429447 43 H 10.999873 12.156932 12.270449 11.237330 9.979054 44 H 7.031608 8.173747 8.474224 7.697829 6.476033 45 H 5.349062 6.434973 6.719222 5.995989 4.816153 46 H 6.457691 7.444840 7.324560 6.168810 4.938800 47 H 6.796277 7.952859 8.107280 7.141728 5.829072 48 H 7.839930 8.942171 8.942941 7.832031 6.550454 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383716 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611099 5.565247 6.393860 7.183385 7.219607 33 H 3.042754 3.466325 3.851885 3.895581 3.512714 34 H 3.200702 3.615456 4.999272 5.878894 5.635985 35 H 2.748389 4.026710 4.977715 5.028593 4.074108 36 H 7.296495 8.323288 9.605071 10.016840 9.187261 37 H 8.319995 9.150066 10.514247 11.136896 10.472943 38 H 10.033006 10.637625 12.021211 12.827310 12.339085 39 H 8.129656 8.196849 9.492698 10.610121 10.565921 40 H 5.882813 6.142729 7.491865 8.486146 8.306175 41 H 2.144379 1.081201 2.145028 3.400279 3.866460 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716111 3.950513 4.873480 4.922897 3.996107 45 H 3.453902 4.477312 5.691408 6.104952 5.400439 46 H 3.319553 3.663765 4.763794 5.475643 5.252279 47 H 4.012873 4.735689 5.661603 5.993370 5.440160 48 H 2.672644 3.195696 3.950223 4.277157 3.896933 31 32 33 34 35 31 C 0.000000 32 H 6.483941 0.000000 33 H 3.058022 4.158281 0.000000 34 H 4.434146 4.814118 4.817059 0.000000 35 H 2.805566 7.113623 4.799775 3.531283 0.000000 36 H 7.828610 8.693457 8.580081 5.281670 5.211909 37 H 9.094922 8.248244 9.230049 5.663434 6.806620 38 H 10.988966 8.918077 10.804183 7.026508 8.930651 39 H 9.408774 7.054940 9.294821 4.979361 8.067566 40 H 7.100200 6.208634 7.414022 2.736109 5.613551 41 H 3.363486 5.185980 4.004664 3.177903 4.516094 42 H 3.384171 7.961059 4.658003 6.930641 6.036833 43 H 2.129966 8.021370 4.066506 6.552396 4.538953 44 H 2.769755 5.161916 2.731060 3.613377 2.597064 45 H 4.082219 4.579205 3.808980 2.518548 3.043971 46 H 4.256902 7.273134 6.134726 2.689252 3.057134 47 H 4.447999 8.510539 6.798312 3.945975 2.525970 48 H 3.098758 7.810730 5.669988 3.788960 2.475725 36 37 38 39 40 36 H 0.000000 37 H 2.316715 0.000000 38 H 4.714126 2.460134 0.000000 39 H 6.282417 4.948541 4.291517 0.000000 40 H 4.739757 4.288341 4.949277 2.474889 0.000000 41 H 8.239561 8.838542 10.122301 7.367878 5.472397 42 H 11.080167 12.219772 13.899438 11.591244 9.509655 43 H 9.681037 11.097930 13.068777 11.517218 9.215188 44 H 6.043319 7.052995 8.983022 8.205697 6.031992 45 H 4.831159 5.465717 7.258925 6.560931 4.499943 46 H 5.806006 6.889745 8.470718 6.395631 4.056812 47 H 5.370637 6.979104 8.883900 7.560644 5.167491 48 H 6.700214 8.116079 9.932181 8.098363 5.710626 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441460 5.919379 4.469393 0.000000 45 H 4.560385 7.160311 6.041323 1.774007 0.000000 46 H 3.499764 6.436998 6.087603 4.752846 4.375515 47 H 4.900834 6.914255 6.022177 4.939786 4.826474 48 H 3.547580 5.178794 4.598597 4.434791 4.737023 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338053 0.0735401 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1353610471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0942544736 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000002 0.000007 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000004 0.000022 -0.000024 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000346 -0.000000111 2 9 0.000000098 -0.000000107 -0.000000033 3 9 0.000000456 0.000000307 0.000000140 4 8 -0.000000073 0.000000211 0.000000258 5 7 -0.000000237 0.000000046 -0.000000409 6 7 -0.000000159 0.000000211 0.000000285 7 7 -0.000000172 0.000000169 0.000000191 8 7 -0.000000173 0.000000167 -0.000000321 9 7 -0.000000102 0.000000231 0.000000100 10 6 -0.000000455 0.000000223 0.000000342 11 6 -0.000000446 0.000000002 0.000000535 12 6 -0.000000186 -0.000000077 -0.000000103 13 6 0.000000444 -0.000000230 0.000000015 14 6 0.000000054 0.000000006 -0.000000177 15 6 0.000000276 -0.000000151 -0.000000163 16 6 0.000000312 -0.000000224 -0.000000398 17 6 -0.000000130 -0.000000307 -0.000000194 18 6 -0.000000173 -0.000000109 -0.000000030 19 6 -0.000000388 -0.000000126 0.000000208 20 6 -0.000000009 -0.000000185 -0.000000054 21 6 -0.000000047 -0.000000191 0.000000090 22 6 -0.000000073 -0.000000129 -0.000000107 23 6 0.000000012 0.000000074 0.000000038 24 6 -0.000000050 0.000000066 0.000000272 25 6 0.000000132 -0.000000004 -0.000000122 26 6 -0.000000022 0.000000117 0.000000105 27 6 0.000000253 0.000000130 0.000000074 28 6 0.000000156 0.000000337 0.000000002 29 6 0.000000229 0.000000090 0.000000068 30 6 0.000000177 -0.000000031 -0.000000026 31 6 0.000000157 0.000000060 -0.000000181 32 1 -0.000000205 0.000000304 0.000000396 33 1 -0.000000140 0.000000126 0.000000247 34 1 0.000000119 0.000000119 -0.000000192 35 1 -0.000000005 -0.000000177 -0.000000185 36 1 -0.000000223 -0.000000347 -0.000000311 37 1 -0.000000298 -0.000000327 -0.000000113 38 1 -0.000000331 -0.000000215 -0.000000063 39 1 0.000000056 0.000000191 0.000000118 40 1 0.000000070 0.000000075 0.000000072 41 1 0.000000243 0.000000192 0.000000195 42 1 0.000000289 0.000000216 0.000000102 43 1 0.000000165 -0.000000025 -0.000000059 44 1 -0.000000236 -0.000000100 -0.000000004 45 1 -0.000000275 -0.000000066 0.000000186 46 1 0.000000290 -0.000000005 -0.000000150 47 1 0.000000370 -0.000000135 -0.000000267 48 1 0.000000307 -0.000000060 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000535 RMS 0.000000207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000470 RMS 0.000000095 Search for a local minimum. Step number 92 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 DE= -8.23D-11 DEPred=-1.34D-10 R= 6.14D-01 Trust test= 6.14D-01 RLast= 2.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00108 0.00220 0.00320 0.00478 0.00562 Eigenvalues --- 0.00584 0.00863 0.00942 0.01297 0.01556 Eigenvalues --- 0.01615 0.01801 0.01876 0.01922 0.01972 Eigenvalues --- 0.02110 0.02130 0.02159 0.02180 0.02200 Eigenvalues --- 0.02203 0.02235 0.02247 0.02252 0.02255 Eigenvalues --- 0.02293 0.02358 0.02383 0.02398 0.02632 Eigenvalues --- 0.02701 0.03188 0.03274 0.03808 0.04566 Eigenvalues --- 0.04750 0.05116 0.05261 0.05297 0.05537 Eigenvalues --- 0.05551 0.05717 0.06112 0.06646 0.07013 Eigenvalues --- 0.07589 0.08182 0.08555 0.09526 0.11106 Eigenvalues --- 0.12930 0.13616 0.14846 0.15070 0.15270 Eigenvalues --- 0.15522 0.15735 0.15894 0.15939 0.15972 Eigenvalues --- 0.15984 0.16007 0.16046 0.16575 0.16836 Eigenvalues --- 0.18405 0.18987 0.20085 0.20392 0.21107 Eigenvalues --- 0.21834 0.21982 0.22493 0.22817 0.23083 Eigenvalues --- 0.23253 0.23582 0.23819 0.24146 0.24343 Eigenvalues --- 0.24998 0.25181 0.25537 0.26215 0.26532 Eigenvalues --- 0.27035 0.27829 0.29682 0.30271 0.30647 Eigenvalues --- 0.31629 0.32633 0.33791 0.34242 0.34393 Eigenvalues --- 0.34640 0.34856 0.35056 0.35354 0.35430 Eigenvalues --- 0.35524 0.35583 0.35634 0.35700 0.35779 Eigenvalues --- 0.35804 0.36079 0.36285 0.36717 0.37583 Eigenvalues --- 0.38318 0.39304 0.39865 0.41669 0.42482 Eigenvalues --- 0.43327 0.43648 0.44446 0.44871 0.45422 Eigenvalues --- 0.45585 0.45963 0.46878 0.47491 0.47761 Eigenvalues --- 0.48490 0.49228 0.50590 0.51370 0.51767 Eigenvalues --- 0.52425 0.52531 0.54427 0.56138 0.56745 Eigenvalues --- 0.64639 0.65824 1.29872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.07214807D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08059504D-03 Quartic linear search produced a step of -0.26259. Iteration 1 RMS(Cart)= 0.00002019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 -0.00000 -0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 -0.00000 0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 0.00000 0.00000 0.00000 2.53436 R5 2.65095 -0.00000 -0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 -0.00000 -0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 0.00000 0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 -0.00000 -0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 -0.00000 -0.00000 0.00000 0.00000 2.72666 R10 2.48936 -0.00000 -0.00000 0.00000 0.00000 2.48936 R11 2.56827 -0.00000 -0.00000 -0.00000 -0.00000 2.56827 R12 2.48546 0.00000 0.00000 0.00000 0.00000 2.48546 R13 2.45421 0.00000 -0.00000 0.00000 0.00000 2.45421 R14 2.60921 0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 -0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R18 2.93059 -0.00000 -0.00000 0.00000 0.00000 2.93059 R19 2.06057 0.00000 0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95057 -0.00000 -0.00000 0.00000 0.00000 2.95057 R22 2.87829 0.00000 0.00000 0.00000 0.00000 2.87829 R23 2.89797 0.00000 0.00000 0.00000 0.00000 2.89797 R24 2.84359 0.00000 0.00000 -0.00000 0.00000 2.84359 R25 2.06385 0.00000 0.00000 -0.00000 0.00000 2.06385 R26 2.06136 -0.00000 -0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 0.00000 -0.00000 0.00000 0.00000 2.57710 R30 2.03926 0.00000 -0.00000 0.00000 0.00000 2.03926 R31 2.78286 0.00000 0.00000 0.00000 0.00000 2.78286 R32 2.71120 -0.00000 -0.00000 0.00000 -0.00000 2.71120 R33 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R35 2.61441 -0.00000 -0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64086 -0.00000 -0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 0.00000 -0.00000 0.00000 0.00000 2.04821 R39 2.63929 -0.00000 -0.00000 -0.00000 -0.00000 2.63929 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61617 R41 2.04824 0.00000 0.00000 -0.00000 -0.00000 2.04824 R42 2.04645 -0.00000 -0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 0.00000 0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 -0.00000 -0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R46 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R47 2.61484 -0.00000 -0.00000 0.00000 -0.00000 2.61484 R48 2.62515 -0.00000 -0.00000 0.00000 0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 0.00000 0.00000 2.04654 R50 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R51 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.87129 0.00000 0.00000 -0.00000 -0.00000 1.87129 A3 1.91139 -0.00000 -0.00000 0.00000 0.00000 1.91139 A4 2.10248 -0.00000 0.00000 0.00000 0.00000 2.10248 A5 2.26616 0.00000 -0.00000 -0.00000 -0.00000 2.26615 A6 1.78736 -0.00000 0.00000 -0.00000 -0.00000 1.78736 A7 1.78767 -0.00000 -0.00000 0.00000 -0.00000 1.78767 A8 1.96260 0.00000 0.00000 0.00000 0.00000 1.96260 A9 2.00995 -0.00000 0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A11 2.14956 -0.00000 -0.00000 0.00000 -0.00000 2.14956 A12 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 -0.00000 -0.00000 0.00000 -0.00000 2.14303 A14 2.21180 -0.00000 -0.00000 0.00000 0.00000 2.21180 A15 1.95291 -0.00000 -0.00000 -0.00000 -0.00000 1.95291 A16 1.91093 0.00000 -0.00000 0.00000 -0.00000 1.91093 A17 1.85398 0.00000 0.00000 -0.00000 0.00000 1.85398 A18 1.92479 0.00000 -0.00000 0.00000 0.00000 1.92479 A19 1.91805 0.00000 0.00000 -0.00000 0.00000 1.91806 A20 1.90135 -0.00000 -0.00000 -0.00000 -0.00000 1.90135 A21 1.91807 0.00000 0.00000 -0.00000 -0.00000 1.91807 A22 1.92542 0.00000 0.00000 0.00000 0.00000 1.92542 A23 1.86601 -0.00000 -0.00000 0.00000 -0.00000 1.86601 A24 1.91940 -0.00000 -0.00000 -0.00000 -0.00000 1.91940 A25 1.90637 0.00000 -0.00000 0.00000 -0.00000 1.90637 A26 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A27 1.93838 -0.00000 0.00000 -0.00000 -0.00000 1.93838 A28 1.92829 -0.00000 -0.00000 -0.00000 -0.00000 1.92829 A29 1.88523 0.00000 0.00000 -0.00000 0.00000 1.88523 A30 1.91050 0.00000 0.00000 0.00000 0.00000 1.91051 A31 1.90815 -0.00000 -0.00000 0.00000 -0.00000 1.90815 A32 1.89248 -0.00000 -0.00000 -0.00000 -0.00000 1.89248 A33 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A34 1.93145 -0.00000 -0.00000 0.00000 0.00000 1.93145 A35 1.93000 0.00000 0.00000 -0.00000 -0.00000 1.93000 A36 1.90149 -0.00000 0.00000 0.00000 0.00000 1.90149 A37 1.89358 -0.00000 -0.00000 -0.00000 -0.00000 1.89358 A38 1.89263 -0.00000 -0.00000 -0.00000 -0.00000 1.89263 A39 1.98376 -0.00000 -0.00000 -0.00000 -0.00000 1.98376 A40 2.13780 -0.00000 -0.00000 0.00000 0.00000 2.13780 A41 2.16148 0.00000 0.00000 -0.00000 0.00000 2.16148 A42 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A43 2.11514 -0.00000 -0.00000 -0.00000 -0.00000 2.11514 A44 2.23918 0.00000 0.00000 0.00000 0.00000 2.23918 A45 1.98988 -0.00000 -0.00000 -0.00000 -0.00000 1.98987 A46 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A47 2.21023 -0.00000 0.00000 0.00000 0.00000 2.21023 A48 2.11537 -0.00000 0.00000 -0.00000 -0.00000 2.11537 A49 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A50 2.07588 -0.00000 -0.00000 -0.00000 -0.00000 2.07588 A51 2.10804 0.00000 0.00000 0.00000 0.00000 2.10804 A52 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A53 2.07874 -0.00000 -0.00000 -0.00000 -0.00000 2.07874 A54 2.09142 0.00000 0.00000 -0.00000 0.00000 2.09142 A55 2.10213 -0.00000 -0.00000 0.00000 -0.00000 2.10213 A56 2.08959 -0.00000 0.00000 -0.00000 0.00000 2.08960 A57 2.09402 -0.00000 -0.00000 -0.00000 -0.00000 2.09402 A58 2.09750 0.00000 0.00000 0.00000 0.00000 2.09751 A59 2.09166 -0.00000 -0.00000 -0.00000 -0.00000 2.09166 A60 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A61 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A62 2.10055 -0.00000 -0.00000 -0.00000 -0.00000 2.10055 A63 2.10640 -0.00000 0.00000 0.00000 0.00000 2.10640 A64 2.08099 -0.00000 0.00000 0.00000 0.00000 2.08099 A65 2.09578 0.00000 -0.00000 -0.00000 -0.00000 2.09578 A66 2.10508 -0.00000 0.00000 -0.00000 0.00000 2.10508 A67 2.13234 0.00000 0.00000 -0.00000 0.00000 2.13234 A68 2.04530 -0.00000 -0.00000 0.00000 -0.00000 2.04530 A69 2.09118 -0.00000 0.00000 -0.00000 0.00000 2.09118 A70 2.09001 -0.00000 -0.00000 0.00000 0.00000 2.09001 A71 2.10194 0.00000 0.00000 -0.00000 -0.00000 2.10194 A72 2.07174 0.00000 -0.00000 0.00000 -0.00000 2.07174 A73 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A74 2.13734 -0.00000 0.00000 -0.00000 -0.00000 2.13734 A75 2.06441 0.00000 -0.00000 -0.00000 -0.00000 2.06441 A76 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A77 2.12621 -0.00000 -0.00000 0.00000 0.00000 2.12621 A78 2.07805 0.00000 -0.00000 0.00000 -0.00000 2.07805 A79 2.12719 -0.00000 -0.00000 0.00000 0.00000 2.12719 A80 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A81 2.07980 -0.00000 -0.00000 -0.00000 -0.00000 2.07980 A82 2.05327 0.00000 0.00000 0.00000 0.00000 2.05327 A83 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A84 3.13950 0.00000 0.00000 0.00000 0.00000 3.13950 A85 3.14454 -0.00000 -0.00000 -0.00000 -0.00000 3.14453 D1 -0.00088 -0.00000 -0.00000 0.00000 0.00000 -0.00088 D2 3.12333 -0.00000 -0.00000 0.00000 0.00000 3.12334 D3 0.00786 0.00000 0.00000 -0.00000 -0.00000 0.00785 D4 -3.11157 0.00000 0.00000 -0.00000 -0.00000 -3.11157 D5 1.15828 -0.00000 -0.00001 0.00001 -0.00000 1.15828 D6 -0.96100 0.00000 -0.00001 0.00001 0.00000 -0.96100 D7 -3.05786 -0.00000 -0.00001 0.00001 -0.00000 -3.05786 D8 0.00897 -0.00000 -0.00000 0.00000 -0.00000 0.00897 D9 3.07335 -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 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.939076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003735 7.876338 6.631017 2 9 0 -2.037055 10.798941 2.859987 3 9 0 2.342091 9.517173 -0.057489 4 8 0 1.068444 8.394047 4.422440 5 7 0 1.132479 11.116157 5.112592 6 7 0 2.111613 10.809810 5.992509 7 7 0 2.806310 12.410069 4.556772 8 7 0 -0.505566 7.375449 6.475025 9 7 0 3.789943 4.382606 12.017800 10 6 0 3.088036 11.611769 5.619981 11 6 0 1.571623 12.064906 4.263016 12 6 0 -0.112556 10.386949 5.120477 13 6 0 -0.073892 9.166379 4.164604 14 6 0 -1.363292 8.304963 4.347107 15 6 0 -1.347176 7.085080 3.417926 16 6 0 -1.492516 7.846381 5.774453 17 6 0 -2.215672 7.206298 8.006554 18 6 0 -0.890177 7.013014 7.750621 19 6 0 3.003290 4.831807 11.298678 20 6 0 0.112427 6.461166 8.677375 21 6 0 -0.129321 6.399365 10.052985 22 6 0 0.812315 5.864610 10.914024 23 6 0 2.024284 5.386470 10.408578 24 6 0 2.280220 5.453532 9.037213 25 6 0 1.330382 5.986951 8.182884 26 6 0 0.038762 9.658137 2.727458 27 6 0 1.155010 9.346419 1.957309 28 6 0 1.257136 9.832213 0.665176 29 6 0 0.283175 10.631456 0.093093 30 6 0 -0.835670 10.950799 0.852041 31 6 0 -0.934602 10.461770 2.140552 32 1 0 4.037266 11.627669 6.135871 33 1 0 0.962291 12.462250 3.463924 34 1 0 0.964568 8.014206 5.312968 35 1 0 -2.224907 8.931407 4.106343 36 1 0 -2.763549 6.975191 8.907079 37 1 0 -1.054926 6.790258 10.460621 38 1 0 0.620369 5.822067 11.979911 39 1 0 3.222355 5.085615 8.647581 40 1 0 1.524211 6.036153 7.118577 41 1 0 1.941996 8.734725 2.376210 42 1 0 0.407212 10.991415 -0.920759 43 1 0 -1.632940 11.572185 0.462441 44 1 0 -0.928077 11.056576 4.845677 45 1 0 -0.261685 10.050305 6.145847 46 1 0 -0.449547 6.493839 3.603916 47 1 0 -2.225774 6.459104 3.588413 48 1 0 -1.344533 7.399020 2.372582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867930 0.000000 3 F 8.718160 5.415858 0.000000 4 O 4.661381 4.227162 4.790966 0.000000 5 N 5.469032 3.901384 5.545237 2.808967 0.000000 6 N 5.931250 5.198485 6.190841 3.064185 1.351593 7 N 7.655967 5.378940 5.465871 4.377974 2.187430 8 N 2.552660 5.209055 7.441094 2.779956 4.304918 9 N 9.347602 12.609075 13.201236 9.010422 10.004235 10 C 7.217015 5.877483 6.097329 3.983288 2.080210 11 C 6.639686 4.073538 5.074576 3.708613 1.347127 12 C 4.116286 2.997206 5.795958 2.419437 1.442886 13 C 4.041209 2.867279 4.877100 1.402821 2.481058 14 C 2.844471 2.980840 5.882158 2.434533 3.836360 15 C 3.700572 3.818375 5.621768 2.925348 5.026944 16 C 1.737348 4.184285 7.176860 2.947269 4.245009 17 C 1.721075 6.279023 9.546839 5.004202 5.905263 18 C 2.542827 6.290219 8.813906 4.101248 5.280731 19 C 8.193936 11.498838 12.302535 7.982220 9.014469 20 C 3.987575 7.568260 9.518846 4.770164 5.951229 21 C 4.706758 8.644937 10.865095 6.092326 6.946060 22 C 6.078934 9.865801 11.664284 6.971679 7.831850 23 C 6.763903 10.137580 11.256210 6.767052 7.853159 24 C 6.291259 9.239609 9.961456 5.604566 6.984646 25 C 4.976208 7.926418 9.021628 4.472545 5.981188 26 C 5.260168 2.372344 3.616784 2.351836 3.001817 27 C 6.426495 3.621315 2.344723 2.644122 3.617775 28 C 7.587603 4.074733 1.341128 4.027525 4.630719 29 C 7.819136 3.614861 2.345941 4.936182 5.113866 30 C 6.895606 2.344832 3.602874 4.786480 4.696089 31 C 5.579430 1.358923 4.057138 3.673512 3.678869 32 H 7.993332 6.950941 6.759106 4.712331 3.121944 33 H 6.840353 3.482443 4.793503 4.180944 2.135190 34 H 4.183741 4.773007 5.744414 0.973709 3.112948 35 H 2.844947 2.253081 6.207905 3.351840 4.130099 36 H 2.459719 7.191396 10.625099 6.067068 6.835552 37 H 4.432076 8.648916 11.384482 6.598520 7.218002 38 H 6.779737 10.724001 12.708939 7.995700 8.686180 39 H 7.114693 9.685026 9.807743 5.782462 7.295969 40 H 4.911851 7.314529 8.017627 3.610615 5.475753 41 H 6.580309 4.508644 2.587506 2.250826 3.716763 42 H 8.852547 4.506166 2.581160 5.977736 6.078068 43 H 7.320497 2.551361 4.504917 5.751489 5.429494 44 H 4.196392 2.288924 6.091371 3.354741 2.078626 45 H 3.532755 3.809103 6.748722 2.735428 2.036504 46 H 4.195059 4.648388 5.508147 2.566139 5.113193 47 H 3.445464 4.404589 6.596194 3.910432 5.940466 48 H 4.595112 3.503800 4.897246 3.318804 5.240263 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344800 6.324209 0.000000 9 N 8.968270 11.003391 7.624359 0.000000 10 C 1.317315 1.359067 5.620630 9.679130 0.000000 11 C 2.204088 1.315250 5.585581 11.138911 2.084753 12 C 2.426145 3.595908 3.325416 9.942570 3.463160 13 C 3.289154 4.355558 2.954965 9.974286 4.253921 14 C 4.588744 5.855035 2.475424 10.038936 5.689419 15 C 5.697834 6.848644 3.184097 10.375509 6.709028 16 C 4.671103 6.386698 1.298711 8.881525 5.931565 17 C 5.980557 8.012523 2.301881 7.754401 7.296110 18 C 5.149500 7.279621 1.380735 6.857944 6.443163 19 C 8.042825 10.145055 6.484583 1.156607 8.844358 20 C 5.487800 7.721775 2.463366 5.385441 6.688095 21 C 6.400100 8.657647 3.727747 4.825811 7.561221 22 C 7.096794 9.339898 4.870745 3.504416 8.138528 23 C 6.994420 9.175300 5.082225 2.591311 7.925691 24 C 6.163470 8.291232 4.244900 3.508567 7.089000 25 C 5.354254 7.522200 2.866254 4.830107 6.426227 26 C 4.035297 4.310318 4.421675 11.323119 4.634807 27 C 4.397664 4.343956 5.201153 11.523705 4.720547 28 C 5.483275 4.918313 6.549591 12.845053 5.573966 29 C 6.178843 5.427164 7.207825 13.912015 6.274929 30 C 5.927122 5.396158 6.671586 13.755422 6.210121 31 C 4.923224 4.860907 5.338268 12.523481 5.441557 32 H 2.097043 2.149640 6.231672 9.335373 1.080479 33 H 3.231910 2.144166 6.090721 12.101448 3.144947 34 H 3.097239 4.825708 1.979818 8.131791 4.188774 35 H 5.088362 6.133280 3.314784 10.929829 6.140261 36 H 6.853191 8.915515 3.342691 7.703658 8.157446 37 H 6.793216 9.019249 4.065614 5.629773 7.990175 38 H 7.934127 10.162829 5.829623 3.481333 8.947555 39 H 6.406994 8.399728 4.884745 3.489233 7.195491 40 H 4.939724 6.988092 2.515525 5.645365 5.981541 41 H 4.172813 4.360051 4.963716 10.738534 4.484734 42 H 7.122587 6.145861 8.282874 14.917290 7.095980 43 H 6.721945 6.096929 7.418539 14.650051 6.992095 44 H 3.258194 3.982594 4.047714 10.873864 4.127584 45 H 2.496578 4.184045 2.706048 9.111440 3.733006 46 H 5.558104 6.819847 3.003938 9.655259 6.540047 47 H 6.597064 7.853253 3.483007 10.561972 7.675533 48 H 6.056592 6.863731 4.187417 11.335424 6.923909 11 12 13 14 15 11 C 0.000000 12 C 2.527299 0.000000 13 C 3.334496 1.550799 0.000000 14 C 4.770532 2.548942 1.561377 0.000000 15 C 5.833715 3.914754 2.551585 1.533542 0.000000 16 C 5.428568 2.964197 2.519227 1.504763 2.480710 17 C 7.208589 4.782162 4.815570 3.914737 4.671669 18 C 6.614035 4.348078 4.261785 3.671086 4.357326 19 C 10.191562 8.873459 8.896773 8.913708 9.279550 20 C 7.281327 5.302255 5.264787 4.932397 5.493770 21 C 8.277398 6.342771 6.506340 6.140930 6.780663 22 C 9.124480 7.407572 7.565825 7.335733 7.895849 23 C 9.087043 7.585176 7.594555 7.532244 7.944887 24 C 8.185679 6.738309 6.562727 6.588090 6.884500 25 C 7.236374 5.551612 5.312939 5.228981 5.574947 26 C 3.240392 2.506113 1.523124 2.533791 3.003030 27 C 3.588875 3.563013 2.532740 3.624584 3.675321 28 C 4.245971 4.693985 3.802758 4.770299 4.680471 29 C 4.593814 5.048858 4.341791 5.120553 5.127312 30 C 4.321001 4.365818 3.838950 4.415238 4.667889 31 C 3.654595 3.092137 2.552577 3.115201 3.633721 32 H 3.127005 4.448757 5.181261 6.588329 7.550798 33 H 1.080609 2.864671 3.525251 4.844728 5.852325 34 H 4.228367 2.612883 1.929933 2.536998 3.130275 35 H 4.925140 2.758459 2.164595 1.092145 2.157139 36 H 8.140408 5.745103 5.875936 4.952005 5.670009 37 H 8.551666 6.507026 6.800603 6.305907 7.054919 38 H 9.971379 8.272072 8.529094 8.267973 8.875474 39 H 8.405940 7.187923 6.900359 7.063032 7.226878 40 H 6.671007 5.059727 4.591100 4.600675 4.799992 41 H 3.845429 3.805527 2.729192 3.872217 3.824285 42 H 5.420310 6.093609 5.424310 6.172692 6.096024 43 H 4.995635 5.041195 4.682365 5.083117 5.380581 44 H 2.757666 1.090408 2.183194 2.830081 4.241096 45 H 3.311297 1.089473 2.177594 2.737740 4.172817 46 H 5.962913 4.191638 2.756439 2.160424 1.090823 47 H 6.804435 4.716024 3.505985 2.174095 1.092175 48 H 5.817921 4.242218 2.819474 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432064 0.000000 18 C 2.227678 1.363744 0.000000 19 C 7.734145 6.611645 5.701357 0.000000 20 C 3.594665 2.534811 1.472625 4.228846 0.000000 21 C 4.717837 3.031811 2.501270 3.717828 1.398058 22 C 5.971168 4.407064 3.771529 2.452553 2.418331 23 C 6.316182 5.201799 4.266669 1.434707 2.794143 24 C 5.532166 4.934317 3.760149 2.454302 2.417465 25 C 4.150515 3.753984 2.484057 3.720370 1.397432 26 C 3.861535 6.242022 5.752544 10.273641 6.754817 27 C 4.881609 7.248102 6.571912 10.538456 7.387215 28 C 6.132604 8.535318 7.922269 11.879582 8.767533 29 C 6.571725 8.977683 8.550298 12.907366 9.545174 30 C 5.856536 8.192238 7.943521 12.700863 9.071469 31 C 4.511847 6.830023 6.585496 11.448788 7.735060 32 H 6.708745 7.883350 6.941337 8.596943 6.968240 33 H 5.715844 7.639369 7.176460 11.125318 7.994707 34 H 2.505673 4.245238 3.222517 7.079038 3.802277 35 H 2.120441 4.264708 4.329260 9.791346 5.697328 36 H 3.491109 1.079132 2.201897 6.600779 2.930567 37 H 4.823593 2.746428 2.724126 4.583338 2.156613 38 H 6.860746 5.074130 4.646182 2.668896 3.401941 39 H 6.173063 5.871997 4.629506 2.672213 3.400688 40 H 3.766196 4.018017 2.680113 4.594712 2.145605 41 H 4.912545 7.164012 6.314253 9.796406 6.944140 42 H 7.637151 10.045076 9.628277 13.928211 10.617638 43 H 6.489900 8.735799 8.628748 13.577605 9.831274 44 H 3.389184 5.145258 4.979008 9.790026 6.073084 45 H 2.551502 3.920290 3.492197 8.027731 4.408005 46 H 2.761954 4.796876 4.202245 8.596151 5.104593 47 H 2.690907 4.480890 4.406202 9.457241 5.600421 48 H 3.434350 5.704180 5.410984 10.255211 6.538556 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019426 9.055887 9.010496 7.906696 6.701310 27 C 8.710603 9.615778 9.373408 8.157556 7.076339 28 C 10.091465 10.999028 10.737179 9.503186 8.444367 29 C 10.829598 11.836188 11.702588 10.525985 9.386841 30 C 10.289405 11.394239 11.422281 10.340492 9.114430 31 C 8.930745 10.057803 10.142679 9.109416 7.852639 32 H 7.748510 8.151314 7.826921 7.044499 6.582947 33 H 9.020306 9.952655 9.971094 9.051001 8.020821 34 H 5.125629 6.001314 5.830372 4.707228 3.532705 35 H 6.794503 8.060675 8.386916 7.530290 6.158579 36 H 2.929818 4.248296 5.263258 5.269914 4.273330 37 H 1.084300 2.132835 3.384503 3.864727 3.394566 38 H 2.146708 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398807 2.151045 1.083879 2.146604 40 H 3.387749 3.865442 3.390615 2.142933 1.082932 41 H 8.287168 9.077886 8.702673 7.433007 6.453046 42 H 11.907891 12.903888 12.743007 11.547187 10.429441 43 H 10.999885 12.156943 12.270452 11.237324 9.979046 44 H 7.031620 8.173757 8.474220 7.697807 6.476008 45 H 5.349076 6.434985 6.719218 5.995965 4.816124 46 H 6.457706 7.444858 7.324584 6.168840 4.938830 47 H 6.796277 7.952860 8.107292 7.141749 5.829095 48 H 7.839939 8.942183 8.942959 7.832054 6.550475 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401613 1.384208 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375724 2.716025 2.388276 1.381738 32 H 5.611094 5.565239 6.393848 7.183370 7.219593 33 H 3.042752 3.466328 3.851885 3.895575 3.512703 34 H 3.200701 3.615454 4.999271 5.878893 5.635984 35 H 2.748392 4.026713 4.977720 5.028599 4.074114 36 H 7.296497 8.323289 9.605074 10.016843 9.187264 37 H 8.320017 9.150087 10.514269 11.136918 10.472965 38 H 10.033025 10.637644 12.021230 12.827329 12.339103 39 H 8.129641 8.196835 9.492685 10.610108 10.565908 40 H 5.882792 6.142708 7.491847 8.486129 8.306158 41 H 2.144380 1.081201 2.145029 3.400279 3.866460 42 H 3.901651 3.398307 2.140400 1.082983 2.165462 43 H 3.404184 3.867987 3.379518 2.166307 1.083303 44 H 2.716112 3.950514 4.873480 4.922897 3.996106 45 H 3.453903 4.477313 5.691408 6.104951 5.400438 46 H 3.319548 3.663759 4.763790 5.475639 5.252276 47 H 4.012876 4.735693 5.661610 5.993380 5.440170 48 H 2.672649 3.195705 3.950233 4.277165 3.896938 31 32 33 34 35 31 C 0.000000 32 H 6.483932 0.000000 33 H 3.058012 4.158281 0.000000 34 H 4.434145 4.814121 4.817059 0.000000 35 H 2.805571 7.113623 4.799770 3.531282 0.000000 36 H 7.828612 8.693460 8.580072 5.281671 5.211908 37 H 9.094945 8.248299 9.230083 5.663456 6.806631 38 H 10.988984 8.918129 10.804211 7.026527 8.930659 39 H 9.408760 7.054874 9.294780 4.979347 8.067566 40 H 7.100181 6.208560 7.413971 2.736077 5.613549 41 H 3.363486 5.185975 4.004671 3.177902 4.516096 42 H 3.384171 7.961039 4.657995 6.930640 6.036840 43 H 2.129965 8.021354 4.066490 6.552394 4.538959 44 H 2.769755 5.161916 2.731053 3.613375 2.597062 45 H 4.082219 4.579210 3.808977 2.518548 3.043970 46 H 4.256898 7.273136 6.134722 2.689256 3.057134 47 H 4.448006 8.510540 6.798310 3.945975 2.525972 48 H 3.098761 7.810735 5.669988 3.788967 2.475721 36 37 38 39 40 36 H 0.000000 37 H 2.316697 0.000000 38 H 4.714117 2.460132 0.000000 39 H 6.282427 4.948540 4.291516 0.000000 40 H 4.739770 4.288342 4.949276 2.474888 0.000000 41 H 8.239562 8.838563 10.122320 7.367864 5.472374 42 H 11.080171 12.219795 13.899457 11.591231 9.509639 43 H 9.681040 11.097951 13.068794 11.517204 9.215171 44 H 6.043314 7.053025 8.983043 8.205665 6.031951 45 H 4.831155 5.465749 7.258948 6.560896 4.499894 46 H 5.806019 6.889757 8.470732 6.395664 4.056851 47 H 5.370639 6.979097 8.883895 7.560672 5.167526 48 H 6.700216 8.116085 9.932190 8.098390 5.710654 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532342 0.000000 44 H 4.441462 5.919378 4.469389 0.000000 45 H 4.560387 7.160310 6.041321 1.774007 0.000000 46 H 3.499759 6.436995 6.087600 4.752844 4.375518 47 H 4.900836 6.914267 6.022188 4.939786 4.826473 48 H 3.547590 5.178804 4.598600 4.434789 4.737025 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338057 0.0735401 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1355054049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0943988157 Hartrees. 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-44707.chk" B after Tr= -0.000012 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000598 0.000000106 -0.000000233 2 9 -0.000000053 -0.000000038 -0.000000050 3 9 0.000000217 0.000000361 0.000000275 4 8 0.000000189 -0.000000092 -0.000000021 5 7 -0.000000784 -0.000000051 -0.000000316 6 7 0.000000087 0.000000163 0.000000450 7 7 -0.000000162 0.000000062 -0.000000036 8 7 -0.000000229 -0.000000179 0.000000592 9 7 -0.000000324 0.000000119 0.000000139 10 6 -0.000000355 0.000000231 0.000000531 11 6 0.000000035 0.000000448 0.000000833 12 6 0.000000149 -0.000000368 0.000000161 13 6 -0.000000179 0.000000250 0.000000083 14 6 0.000000318 -0.000000046 -0.000000395 15 6 0.000000258 0.000000205 -0.000000130 16 6 0.000000764 -0.000000726 0.000000021 17 6 0.000000107 -0.000000714 -0.000000291 18 6 0.000000459 0.000000057 -0.000000764 19 6 0.000000391 -0.000000047 0.000000205 20 6 -0.000000213 -0.000000075 -0.000000241 21 6 -0.000000357 -0.000000096 -0.000000177 22 6 -0.000000488 0.000000085 0.000000049 23 6 -0.000000263 0.000000004 0.000000084 24 6 -0.000000015 0.000000034 -0.000000298 25 6 -0.000000280 0.000000102 0.000000126 26 6 0.000000124 -0.000000124 0.000000121 27 6 0.000000506 0.000000214 -0.000000233 28 6 0.000000277 0.000000121 0.000000352 29 6 0.000000460 0.000000123 0.000000015 30 6 0.000000156 0.000000088 -0.000000168 31 6 -0.000000073 -0.000000082 0.000000109 32 1 -0.000000478 0.000000279 0.000000316 33 1 -0.000000275 0.000000212 -0.000000131 34 1 0.000000094 -0.000000037 0.000000282 35 1 0.000000013 -0.000000113 -0.000000207 36 1 -0.000000130 -0.000000322 -0.000000378 37 1 -0.000000152 -0.000000214 -0.000000156 38 1 -0.000000242 -0.000000069 -0.000000000 39 1 0.000000067 0.000000050 0.000000114 40 1 0.000000091 -0.000000018 -0.000000023 41 1 0.000000086 0.000000300 0.000000134 42 1 0.000000184 0.000000162 0.000000091 43 1 0.000000077 -0.000000008 -0.000000165 44 1 -0.000000366 0.000000100 -0.000000128 45 1 -0.000000077 -0.000000030 -0.000000164 46 1 0.000000409 -0.000000075 -0.000000045 47 1 0.000000217 -0.000000265 -0.000000234 48 1 0.000000355 -0.000000084 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000833 RMS 0.000000274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001003 RMS 0.000000155 Search for a local minimum. Step number 93 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 DE= 1.32D-11 DEPred=-1.94D-11 R=-6.80D-01 Trust test=-6.80D-01 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00000 0.00000 0.00003 0.00061 0.00270 Eigenvalues --- 0.00514 0.00673 0.00779 0.01132 0.01220 Eigenvalues --- 0.01476 0.01668 0.01797 0.01852 0.01893 Eigenvalues --- 0.01940 0.02043 0.02098 0.02124 0.02176 Eigenvalues --- 0.02182 0.02199 0.02222 0.02237 0.02248 Eigenvalues --- 0.02284 0.02297 0.02319 0.02362 0.02500 Eigenvalues --- 0.02633 0.02885 0.03164 0.03485 0.03675 Eigenvalues --- 0.04268 0.04564 0.04650 0.05056 0.05361 Eigenvalues --- 0.05436 0.05653 0.05859 0.06253 0.07001 Eigenvalues --- 0.07441 0.08015 0.09115 0.09780 0.10780 Eigenvalues --- 0.11850 0.13578 0.13991 0.14835 0.15234 Eigenvalues --- 0.15476 0.15506 0.15696 0.15835 0.15928 Eigenvalues --- 0.15988 0.15997 0.16030 0.16076 0.16360 Eigenvalues --- 0.16944 0.18212 0.18961 0.19846 0.20100 Eigenvalues --- 0.21224 0.21631 0.22003 0.22340 0.22789 Eigenvalues --- 0.22858 0.23220 0.23493 0.23823 0.24283 Eigenvalues --- 0.24608 0.24944 0.25149 0.25242 0.25824 Eigenvalues --- 0.26417 0.27402 0.28017 0.29592 0.31335 Eigenvalues --- 0.31677 0.32720 0.33050 0.34106 0.34429 Eigenvalues --- 0.34606 0.34917 0.35048 0.35311 0.35439 Eigenvalues --- 0.35543 0.35602 0.35642 0.35722 0.35858 Eigenvalues --- 0.35967 0.36089 0.36876 0.37302 0.37722 Eigenvalues --- 0.38281 0.39320 0.40498 0.41999 0.42649 Eigenvalues --- 0.42957 0.43628 0.44327 0.44844 0.45026 Eigenvalues --- 0.46184 0.46699 0.47640 0.47838 0.48375 Eigenvalues --- 0.49292 0.49666 0.50512 0.51416 0.52282 Eigenvalues --- 0.53976 0.54558 0.55480 0.56956 0.63883 Eigenvalues --- 0.66028 1.28422 2.69411 Eigenvalue 1 is 3.53D-13 Eigenvector: D60 D65 D62 D63 D54 1 -0.25809 -0.25559 -0.24844 -0.24629 -0.23943 D67 D56 D61 D57 D59 1 -0.23334 -0.22979 -0.22946 -0.22875 -0.21911 Eigenvalue 2 is 6.95D-10 Eigenvector: D65 D67 D66 D68 D63 1 0.27771 0.26541 0.25539 0.24309 0.23745 D64 D15 D45 D39 D34 1 0.21513 -0.17538 -0.15716 -0.15440 0.14234 Eigenvalue 3 is 3.47D-05 Eigenvector: D18 D7 D19 D6 D17 1 -0.25591 -0.25359 -0.25358 -0.23836 -0.23444 D5 D74 D76 D13 D46 1 -0.22650 -0.19720 -0.18792 0.18557 0.17685 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.72866528D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.57626. Iteration 1 RMS(Cart)= 0.00008897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 0.00001 0.00001 3.28312 R2 3.25236 0.00000 0.00000 0.00000 0.00001 3.25237 R3 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R4 2.53436 -0.00000 -0.00000 0.00000 0.00000 2.53436 R5 2.65095 0.00000 0.00000 0.00000 0.00000 2.65095 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84005 R7 2.55414 0.00000 0.00000 0.00001 0.00001 2.55415 R8 2.54570 0.00000 0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 -0.00000 -0.00000 -0.00001 -0.00001 2.72665 R10 2.48936 -0.00000 -0.00000 -0.00000 -0.00001 2.48936 R11 2.56827 0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 -0.00000 -0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 -0.00000 -0.00000 -0.00001 -0.00001 2.45420 R14 2.60921 -0.00000 -0.00000 -0.00001 -0.00001 2.60920 R15 2.18567 -0.00000 -0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R17 2.04205 0.00000 0.00000 0.00001 0.00001 2.04206 R18 2.93059 -0.00000 -0.00000 -0.00001 -0.00001 2.93057 R19 2.06057 0.00000 0.00000 0.00000 0.00000 2.06058 R20 2.05881 -0.00000 -0.00000 -0.00001 -0.00001 2.05880 R21 2.95057 -0.00000 -0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 -0.00000 -0.00000 -0.00000 -0.00000 2.87829 R23 2.89797 -0.00000 -0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 -0.00000 -0.00000 0.00000 0.00000 2.84359 R25 2.06385 0.00000 -0.00000 0.00000 0.00000 2.06386 R26 2.06136 0.00000 0.00000 0.00001 0.00001 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06392 R28 2.06258 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 -0.00000 -0.00000 0.00000 0.00000 2.57710 R30 2.03926 -0.00000 -0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 -0.00000 -0.00000 -0.00001 -0.00001 2.78285 R32 2.71120 0.00000 0.00000 -0.00001 -0.00001 2.71120 R33 2.64195 -0.00000 -0.00000 0.00000 0.00000 2.64195 R34 2.64076 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 0.00000 0.00000 -0.00000 -0.00000 2.61440 R36 2.04903 -0.00000 -0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 0.00000 0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 0.00000 -0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 0.00000 0.00000 -0.00000 -0.00000 2.63929 R40 2.61617 -0.00000 -0.00000 -0.00000 -0.00001 2.61616 R41 2.04824 0.00000 0.00000 -0.00000 -0.00000 2.04823 R42 2.04644 0.00000 0.00000 0.00000 0.00000 2.04645 R43 2.62958 0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63054 0.00000 0.00000 0.00001 0.00001 2.63055 R45 2.61577 -0.00000 -0.00000 -0.00001 -0.00001 2.61577 R46 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 -0.00000 0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 -0.00000 0.00000 0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55984 -0.00000 -0.00000 -0.00001 -0.00001 1.55983 A2 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000406 0.000006 NO RMS Displacement 0.000089 0.000004 NO Predicted change in Energy=-5.323191D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003760 7.876289 6.630994 2 9 0 -2.037015 10.799025 2.859997 3 9 0 2.342041 9.517013 -0.057514 4 8 0 1.068457 8.394090 4.422479 5 7 0 1.132506 11.116210 5.112606 6 7 0 2.111643 10.809806 5.992506 7 7 0 2.806364 12.410104 4.556823 8 7 0 -0.505563 7.375490 6.475046 9 7 0 3.789948 4.382651 12.017783 10 6 0 3.088079 11.611755 5.619999 11 6 0 1.571659 12.064997 4.263079 12 6 0 -0.112531 10.387011 5.120488 13 6 0 -0.073872 9.166434 4.164633 14 6 0 -1.363281 8.305038 4.347138 15 6 0 -1.347194 7.085150 3.417967 16 6 0 -1.492509 7.846423 5.774474 17 6 0 -2.215709 7.206177 8.006507 18 6 0 -0.890195 7.012976 7.750605 19 6 0 3.003315 4.831842 11.298634 20 6 0 0.112406 6.461136 8.677359 21 6 0 -0.129374 6.399252 10.052961 22 6 0 0.812280 5.864519 10.913992 23 6 0 2.024288 5.386484 10.408547 24 6 0 2.280254 5.453630 9.037194 25 6 0 1.330406 5.987034 8.182873 26 6 0 0.038772 9.658151 2.727472 27 6 0 1.155004 9.346387 1.957318 28 6 0 1.257105 9.832104 0.665159 29 6 0 0.283132 10.631312 0.093046 30 6 0 -0.835692 10.950716 0.852000 31 6 0 -0.934596 10.461771 2.140548 32 1 0 4.037314 11.627608 6.135879 33 1 0 0.962336 12.462389 3.463998 34 1 0 0.964579 8.014249 5.313009 35 1 0 -2.224887 8.931503 4.106383 36 1 0 -2.763596 6.975009 8.907009 37 1 0 -1.055007 6.790081 10.460591 38 1 0 0.620321 5.821922 11.979873 39 1 0 3.222419 5.085788 8.647564 40 1 0 1.524257 6.036306 7.118571 41 1 0 1.941984 8.734705 2.376244 42 1 0 0.407132 10.991200 -0.920836 43 1 0 -1.632961 11.572087 0.462374 44 1 0 -0.928039 11.056650 4.845673 45 1 0 -0.261660 10.050382 6.145859 46 1 0 -0.449622 6.493842 3.604037 47 1 0 -2.225850 6.459236 3.588400 48 1 0 -1.344449 7.399073 2.372620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867998 0.000000 3 F 8.718125 5.415861 0.000000 4 O 4.661395 4.227176 4.790961 0.000000 5 N 5.469121 3.901374 5.545317 2.808970 0.000000 6 N 5.931319 5.198471 6.190891 3.064132 1.351598 7 N 7.656057 5.378952 5.466047 4.377984 2.187432 8 N 2.552667 5.209081 7.441056 2.779949 4.304939 9 N 9.347592 12.609060 13.201170 9.010372 10.004213 10 C 7.217085 5.877477 6.097431 3.983252 2.080211 11 C 6.639786 4.073556 5.074764 3.708663 1.347127 12 C 4.116376 2.997201 5.795992 2.419438 1.442883 13 C 4.041245 2.867292 4.877095 1.402824 2.481053 14 C 2.844467 2.980853 5.882113 2.434534 3.836350 15 C 3.700494 3.818383 5.621688 2.925360 5.026942 16 C 1.737354 4.184319 7.176818 2.947266 4.245030 17 C 1.721078 6.279096 9.546804 5.004212 5.905383 18 C 2.542833 6.290263 8.813867 4.101245 5.280803 19 C 8.193929 11.498817 12.302447 7.982155 9.014441 20 C 3.987576 7.568289 9.518805 4.770152 5.951283 21 C 4.706760 8.644988 10.865082 6.092331 6.946159 22 C 6.078935 9.865833 11.664253 6.971664 7.831913 23 C 6.763898 10.137574 11.256139 6.767002 7.853154 24 C 6.291255 9.239580 9.961356 5.604494 6.984592 25 C 4.976204 7.926398 9.021536 4.472482 5.981149 26 C 5.260182 2.372352 3.616782 2.351839 3.001841 27 C 6.426489 3.621322 2.344721 2.644121 3.617820 28 C 7.587580 4.074736 1.341128 4.027521 4.630792 29 C 7.819116 3.614862 2.345940 4.936181 5.113956 30 C 6.895606 2.344832 3.602874 4.786485 4.696164 31 C 5.579450 1.358924 4.057141 3.673518 3.678903 32 H 7.993388 6.950930 6.759192 4.712271 3.121942 33 H 6.840474 3.482485 4.793732 4.181029 2.135196 34 H 4.183758 4.773030 5.744407 0.973711 3.112960 35 H 2.844957 2.253090 6.207872 3.351841 4.130074 36 H 2.459721 7.191479 10.625064 6.067077 6.835689 37 H 4.432077 8.648989 11.384490 6.598541 7.218140 38 H 6.779741 10.724044 12.708922 7.995691 8.686263 39 H 7.114686 9.684971 9.807610 5.782367 7.295866 40 H 4.911844 7.314479 8.017498 3.610514 5.475654 41 H 6.580286 4.508644 2.587514 2.250810 3.716785 42 H 8.852513 4.506161 2.581167 5.977738 6.078176 43 H 7.320511 2.551368 4.504914 5.751500 5.429575 44 H 4.196508 2.288910 6.091399 3.354745 2.078617 45 H 3.532867 3.809100 6.748746 2.735425 2.036492 46 H 4.194907 4.648442 5.508167 2.566194 5.113237 47 H 3.445369 4.404543 6.596083 3.910473 5.940468 48 H 4.595084 3.503835 4.897083 3.318748 5.240222 6 7 8 9 10 6 N 0.000000 7 N 2.259376 0.000000 8 N 4.344783 6.324222 0.000000 9 N 8.968221 11.003334 7.624331 0.000000 10 C 1.317312 1.359068 5.620615 9.679060 0.000000 11 C 2.204088 1.315249 5.585618 11.138881 2.084751 12 C 2.426134 3.595911 3.325441 9.942553 3.463151 13 C 3.289113 4.355567 2.954970 9.974249 4.253894 14 C 4.588703 5.855039 2.475426 10.038908 5.689390 15 C 5.697794 6.848662 3.184081 10.375478 6.709004 16 C 4.671091 6.386719 1.298707 8.881496 5.931558 17 C 5.980662 8.012639 2.301877 7.754389 7.296211 18 C 5.149549 7.279683 1.380727 6.857926 6.443206 19 C 8.042769 10.144992 6.484548 1.156607 8.844281 20 C 5.487833 7.721816 2.463353 5.385429 6.688120 21 C 6.400190 8.657738 3.727738 4.825795 7.561306 22 C 7.096846 9.339949 4.870727 3.504396 8.138571 23 C 6.994389 9.175269 5.082196 2.591307 7.925645 24 C 6.163374 8.291143 4.244870 3.508572 7.088886 25 C 5.354173 7.522135 2.866228 4.830107 6.426136 26 C 4.035288 4.310376 4.421669 11.323077 4.634819 27 C 4.397669 4.344051 5.201133 11.523652 4.720582 28 C 5.483317 4.918469 6.549561 12.844995 5.574052 29 C 6.178911 5.427348 7.207798 13.911969 6.275046 30 C 5.927178 5.396304 6.671572 13.755389 6.210214 31 C 4.923239 4.860985 5.338265 12.523449 5.441595 32 H 2.097037 2.149640 6.231635 9.335277 1.080477 33 H 3.231917 2.144164 6.090786 12.101437 3.144948 34 H 3.097194 4.825716 1.979813 8.131741 4.188740 35 H 5.088317 6.133274 3.314787 10.929800 6.140227 36 H 6.853317 8.915651 3.342684 7.703646 8.157570 37 H 6.793354 9.019387 4.065607 5.629756 7.990309 38 H 7.934204 10.162903 5.829606 3.481304 8.947625 39 H 6.406835 8.399576 4.884713 3.489250 7.195308 40 H 4.939569 6.987965 2.515493 5.645370 5.981379 41 H 4.172790 4.360119 4.963681 10.738464 4.484740 42 H 7.122679 6.146085 8.282841 14.917246 7.096132 43 H 6.722016 6.097081 7.418537 14.650031 6.992202 44 H 3.258194 3.982592 4.047750 10.873860 4.127581 45 H 2.496560 4.184029 2.706086 9.111432 3.732984 46 H 5.558094 6.819927 3.003852 9.655164 6.540066 47 H 6.597047 7.853270 3.483050 10.562032 7.675525 48 H 6.056504 6.863703 4.187384 11.335342 6.923833 11 12 13 14 15 11 C 0.000000 12 C 2.527308 0.000000 13 C 3.334536 1.550793 0.000000 14 C 4.770559 2.548932 1.561374 0.000000 15 C 5.833763 3.914748 2.551588 1.533539 0.000000 16 C 5.428611 2.964224 2.519236 1.504764 2.480680 17 C 7.208713 4.782276 4.815607 3.914729 4.671580 18 C 6.614112 4.348147 4.261802 3.671079 4.357270 19 C 10.191526 8.873437 8.896726 8.913672 9.279506 20 C 7.281383 5.302303 5.264792 4.932387 5.493726 21 C 8.277494 6.342853 6.506364 6.140924 6.780610 22 C 9.124540 7.407624 7.565828 7.335718 7.895799 23 C 9.087034 7.585172 7.594522 7.532215 7.944845 24 C 8.185625 6.738268 6.562673 6.588057 6.884471 25 C 7.236340 5.551582 5.312893 5.228953 5.574919 26 C 3.240484 2.506123 1.523123 2.533769 3.003001 27 C 3.589007 3.563031 2.532737 3.624557 3.675280 28 C 4.246149 4.694015 3.802753 4.770254 4.680393 29 C 4.594010 5.048901 4.341790 5.120501 5.127215 30 C 4.321160 4.365857 3.838954 4.415195 4.667806 31 C 3.654694 3.092155 2.552580 3.115174 3.633676 32 H 3.127002 4.448743 5.181219 6.588285 7.550754 33 H 1.080613 2.864697 3.525327 4.844791 5.852413 34 H 4.228411 2.612897 1.929942 2.537005 3.130287 35 H 4.925150 2.758434 2.164590 1.092147 2.157146 36 H 8.140547 5.745228 5.875976 4.951997 5.669912 37 H 8.551800 6.507140 6.800645 6.305905 7.054856 38 H 9.971456 8.272138 8.529105 8.267961 8.875420 39 H 8.405836 7.187846 6.900281 7.062994 7.226859 40 H 6.670922 5.059649 4.591020 4.600637 4.799976 41 H 3.845534 3.805525 2.729176 3.872185 3.824253 42 H 5.420529 6.093660 5.424309 6.172632 6.095908 43 H 4.995789 5.041244 4.682376 5.083083 5.380502 44 H 2.757657 1.090410 2.183193 2.830078 4.241090 45 H 3.311283 1.089470 2.177586 2.737735 4.172813 46 H 5.963026 4.191660 2.756484 2.160417 1.090826 47 H 6.804471 4.716018 3.505992 2.174096 1.092178 48 H 5.817935 4.242189 2.819440 2.172521 1.091469 16 17 18 19 20 16 C 0.000000 17 C 2.432057 0.000000 18 C 2.227669 1.363745 0.000000 19 C 7.734111 6.611640 5.701340 0.000000 20 C 3.594651 2.534808 1.472620 4.228834 0.000000 21 C 4.717826 3.031814 2.501269 3.717825 1.398058 22 C 5.971150 4.407066 3.771523 2.452551 2.418326 23 C 6.316153 5.201794 4.266655 1.434704 2.794134 24 C 5.532137 4.934311 3.760136 2.454292 2.417461 25 C 4.150489 3.753977 2.484045 3.720358 1.397431 26 C 3.861528 6.242040 5.752546 10.273586 6.754811 27 C 4.881588 7.248095 6.571896 10.538384 7.387194 28 C 6.132569 8.535298 7.922242 11.879506 8.767503 29 C 6.571692 8.977673 8.550278 12.907302 9.545153 30 C 5.856517 8.192251 7.943520 12.700817 9.071464 31 C 4.511843 6.830051 6.585506 11.448746 7.735062 32 H 6.708719 7.883438 6.941362 8.596839 6.968246 33 H 5.715917 7.639510 7.176556 11.125302 7.994782 34 H 2.505672 4.245249 3.222515 7.078973 3.802264 35 H 2.120449 4.264715 4.329261 9.791312 5.697322 36 H 3.491103 1.079131 2.201896 6.600780 2.930562 37 H 4.823584 2.746434 2.724128 4.583339 2.156612 38 H 6.860731 5.074137 4.646179 2.668897 3.401936 39 H 6.173030 5.871988 4.629491 2.672202 3.400684 40 H 3.766165 4.018007 2.680099 4.594700 2.145606 41 H 4.912510 7.163984 6.314217 9.796315 6.944100 42 H 7.637109 10.045055 9.628251 13.928148 10.617613 43 H 6.489893 8.735828 8.628760 13.577573 9.831282 44 H 3.389227 5.145396 4.979092 9.790020 6.073145 45 H 2.551539 3.920436 3.492291 8.027721 4.408072 46 H 2.761862 4.796688 4.202098 8.596036 5.104463 47 H 2.690910 4.480814 4.406195 9.457288 5.600443 48 H 3.434334 5.704119 5.410927 10.255118 6.538492 21 22 23 24 25 21 C 0.000000 22 C 1.383483 0.000000 23 C 2.406326 1.397482 0.000000 24 C 2.780700 2.417881 1.396652 0.000000 25 C 2.407927 2.782531 2.407439 1.384412 0.000000 26 C 8.019443 9.055885 9.010456 7.906631 6.701254 27 C 8.710606 9.615761 9.373354 8.157474 7.076266 28 C 10.091462 10.999008 10.737119 9.503096 8.444285 29 C 10.829607 11.836181 11.702539 10.525905 9.386767 30 C 10.289430 11.394247 11.422248 10.340429 9.114373 31 C 8.930773 10.057813 10.142650 9.109361 7.852591 32 H 7.748582 8.151343 7.826851 7.044352 6.582827 33 H 9.020414 9.952728 9.971105 9.050973 8.020814 34 H 5.125630 6.001295 5.830321 4.707157 3.532640 35 H 6.794501 8.060664 8.386890 7.530258 6.158552 36 H 2.929816 4.248300 5.263256 5.269912 4.273326 37 H 1.084300 2.132838 3.384502 3.864729 3.394566 38 H 2.146705 1.083866 2.151696 3.398585 3.866354 39 H 3.864563 3.398807 2.151045 1.083879 2.146601 40 H 3.387753 3.865442 3.390611 2.142932 1.082933 41 H 8.287149 9.077848 8.702600 7.432908 6.452957 42 H 11.907898 12.903881 12.742957 11.547105 10.429363 43 H 10.999925 12.156967 12.270433 11.237273 9.979001 44 H 7.031718 8.173825 8.474231 7.697781 6.475993 45 H 5.349176 6.435051 6.719227 5.995938 4.816107 46 H 6.457563 7.444721 7.324468 6.168748 4.938733 47 H 6.796275 7.952875 8.107335 7.141819 5.829160 48 H 7.839877 8.942111 8.942875 7.831970 6.550399 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401610 1.384204 0.000000 29 C 2.819035 2.426253 1.383716 0.000000 30 C 2.439838 2.785403 2.380336 1.389172 0.000000 31 C 1.392024 2.375728 2.716028 2.388278 1.381740 32 H 5.611090 5.565254 6.393917 7.183475 7.219677 33 H 3.042892 3.466507 3.852115 3.895828 3.512918 34 H 3.200708 3.615455 4.999268 5.878895 5.635992 35 H 2.748375 4.026695 4.977687 5.028557 4.074075 36 H 7.296519 8.323284 9.605057 10.016838 9.187286 37 H 8.320055 9.150110 10.514289 11.136951 10.473013 38 H 10.033034 10.637638 12.021223 12.827337 12.339126 39 H 8.129551 8.196725 9.492564 10.609997 10.565816 40 H 5.882701 6.142598 7.491727 8.486016 8.306063 41 H 2.144371 1.081199 2.145031 3.400280 3.866460 42 H 3.901649 3.398308 2.140406 1.082983 2.165456 43 H 3.404191 3.867991 3.379518 2.166304 1.083305 44 H 2.716119 3.950527 4.873506 4.922937 3.996145 45 H 3.453907 4.477323 5.691429 6.104983 5.400468 46 H 3.319600 3.663812 4.763813 5.475641 5.252283 47 H 4.012825 4.735635 5.661497 5.993222 5.440019 48 H 2.672574 3.195587 3.950082 4.277014 3.896830 31 32 33 34 35 31 C 0.000000 32 H 6.483960 0.000000 33 H 3.058160 4.158280 0.000000 34 H 4.434156 4.814061 4.817135 0.000000 35 H 2.805544 7.113578 4.799813 3.531287 0.000000 36 H 7.828649 8.693573 8.580225 5.281680 5.211918 37 H 9.094994 8.248427 9.230226 5.663472 6.806634 38 H 10.989007 8.918189 10.804299 7.026513 8.930652 39 H 9.408678 7.054646 9.294707 4.979256 8.067527 40 H 7.100099 6.208365 7.413919 2.735974 5.613512 41 H 3.363484 5.185957 4.004815 3.177887 4.516074 42 H 3.384170 7.961185 4.658264 6.930643 6.036788 43 H 2.129973 8.021456 4.066688 6.552411 4.538928 44 H 2.769770 5.161914 2.731052 3.613393 2.597040 45 H 4.082229 4.579183 3.808979 2.518558 3.043947 46 H 4.256930 7.273127 6.134883 2.689272 3.057140 47 H 4.447909 8.510519 6.798371 3.946033 2.525947 48 H 3.098702 7.810633 5.670055 3.788923 2.475771 36 37 38 39 40 36 H 0.000000 37 H 2.316698 0.000000 38 H 4.714127 2.460136 0.000000 39 H 6.282423 4.948541 4.291514 0.000000 40 H 4.739764 4.288343 4.949275 2.474886 0.000000 41 H 8.239533 8.838562 10.122291 7.367738 5.472249 42 H 11.080156 12.219826 13.899467 11.591118 9.509522 43 H 9.681081 11.098016 13.068835 11.517124 9.215089 44 H 6.043468 7.053158 8.983129 8.205600 6.031888 45 H 4.831309 5.465883 7.259027 6.560833 4.499830 46 H 5.805817 6.889599 8.470589 6.395598 4.056783 47 H 5.370549 6.979065 8.883900 7.560763 5.167619 48 H 6.700153 8.116029 9.932121 8.098302 5.710574 41 42 43 44 45 41 H 0.000000 42 H 4.279986 0.000000 43 H 4.949128 2.532327 0.000000 44 H 4.441457 5.919425 4.469441 0.000000 45 H 4.560378 7.160349 6.041362 1.774012 0.000000 46 H 3.499818 6.436982 6.087603 4.752868 4.375518 47 H 4.900808 6.914079 6.022026 4.939763 4.826486 48 H 3.547474 5.178636 4.598514 4.434778 4.737003 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771029 1.771519 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338017 0.0735404 0.0655829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1335042591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0923978541 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000045 -0.000019 0.000022 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. B after Tr= -0.000032 -0.000018 0.000018 Rot= 1.000000 0.000001 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003726 -0.000003113 0.000000227 2 9 0.000000112 -0.000002033 -0.000000207 3 9 0.000000626 0.000000412 0.000000128 4 8 -0.000000462 -0.000000148 0.000000898 5 7 0.000003611 0.000000781 0.000004860 6 7 -0.000002306 0.000000106 -0.000002175 7 7 -0.000001409 0.000001619 0.000003300 8 7 0.000001414 0.000001703 -0.000003997 9 7 0.000001984 -0.000000161 -0.000000309 10 6 0.000001325 0.000000867 -0.000000768 11 6 -0.000000704 -0.000002372 -0.000006208 12 6 -0.000000916 0.000004273 -0.000002349 13 6 -0.000000640 -0.000003827 -0.000001031 14 6 -0.000000419 -0.000000477 0.000001870 15 6 0.000001297 -0.000002897 -0.000000192 16 6 -0.000004440 0.000003531 -0.000002384 17 6 0.000000640 0.000002577 0.000000681 18 6 -0.000005226 -0.000001829 0.000003631 19 6 -0.000002433 -0.000000637 0.000004072 20 6 0.000000657 0.000000623 0.000000219 21 6 0.000000954 0.000000742 -0.000001601 22 6 -0.000001424 0.000000698 0.000001092 23 6 0.000002807 -0.000000752 -0.000001860 24 6 -0.000000054 0.000000005 -0.000000282 25 6 -0.000000199 -0.000001165 -0.000001813 26 6 -0.000000291 0.000004077 0.000000469 27 6 -0.000001909 -0.000000438 0.000002252 28 6 0.000000725 0.000000481 -0.000002890 29 6 -0.000001544 0.000000403 0.000000709 30 6 0.000001051 -0.000000136 0.000000532 31 6 0.000002057 0.000001055 -0.000001000 32 1 0.000000845 0.000000585 0.000000710 33 1 0.000000361 -0.000001051 0.000002584 34 1 -0.000000587 0.000001903 -0.000002075 35 1 0.000000552 -0.000001371 0.000000100 36 1 -0.000000660 -0.000000711 0.000000060 37 1 -0.000000763 -0.000000970 0.000000222 38 1 -0.000000485 -0.000000627 0.000000825 39 1 0.000000764 0.000000268 0.000000201 40 1 -0.000000234 -0.000000014 0.000001064 41 1 0.000001519 -0.000000328 -0.000000395 42 1 0.000001407 0.000000113 0.000000092 43 1 0.000000420 -0.000000588 0.000000945 44 1 -0.000000292 -0.000001768 0.000000694 45 1 -0.000002101 -0.000001299 0.000001961 46 1 -0.000000598 0.000000946 -0.000001546 47 1 0.000001262 0.000000910 -0.000000241 48 1 -0.000000018 0.000000033 -0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006208 RMS 0.000001778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006559 RMS 0.000001199 Search for a local minimum. Step number 94 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 DE= 1.34D-09 DEPred=-5.32D-11 R=-2.51D+01 Trust test=-2.51D+01 RLast= 4.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00000 0.00000 0.00027 0.00102 0.00259 Eigenvalues --- 0.00367 0.00806 0.00862 0.00882 0.01110 Eigenvalues --- 0.01297 0.01458 0.01600 0.01838 0.01895 Eigenvalues --- 0.01913 0.02054 0.02104 0.02133 0.02157 Eigenvalues --- 0.02169 0.02198 0.02225 0.02233 0.02255 Eigenvalues --- 0.02286 0.02307 0.02349 0.02362 0.02452 Eigenvalues --- 0.02603 0.02701 0.03196 0.03576 0.03917 Eigenvalues --- 0.04415 0.04626 0.04777 0.05030 0.05151 Eigenvalues --- 0.05328 0.05481 0.05634 0.05657 0.06467 Eigenvalues --- 0.07375 0.07678 0.08075 0.09258 0.10863 Eigenvalues --- 0.12727 0.14134 0.14437 0.14659 0.15009 Eigenvalues --- 0.15463 0.15659 0.15777 0.15886 0.15967 Eigenvalues --- 0.15986 0.15994 0.16041 0.16325 0.16727 Eigenvalues --- 0.17642 0.18380 0.19108 0.19933 0.20160 Eigenvalues --- 0.20880 0.21338 0.21874 0.22291 0.22675 Eigenvalues --- 0.22854 0.23169 0.23514 0.24072 0.24220 Eigenvalues --- 0.24812 0.24915 0.25055 0.25166 0.25596 Eigenvalues --- 0.27057 0.27663 0.28658 0.29166 0.29975 Eigenvalues --- 0.31475 0.31852 0.32856 0.33825 0.33965 Eigenvalues --- 0.34500 0.34643 0.34692 0.35181 0.35296 Eigenvalues --- 0.35428 0.35506 0.35555 0.35612 0.35668 Eigenvalues --- 0.35795 0.35823 0.36052 0.36547 0.36854 Eigenvalues --- 0.37335 0.38282 0.38819 0.40393 0.42208 Eigenvalues --- 0.42636 0.43228 0.43507 0.44537 0.45027 Eigenvalues --- 0.45244 0.46183 0.47120 0.47469 0.47654 Eigenvalues --- 0.48000 0.48957 0.49198 0.50530 0.50907 Eigenvalues --- 0.51593 0.52032 0.53630 0.55459 0.56622 Eigenvalues --- 0.62989 0.64767 1.29533 Eigenvalue 1 is 1.24D-09 Eigenvector: D76 D60 D37 D62 D61 1 0.19431 -0.17715 0.17469 -0.17461 -0.17425 D7 D38 D75 D5 D31 1 0.17403 0.17361 0.17189 0.16826 0.16757 Eigenvalue 2 is 7.55D-08 Eigenvector: D65 D63 D67 D66 D64 1 0.35054 0.33519 0.31408 0.29425 0.27890 D68 D73 D75 D74 D76 1 0.25779 -0.24673 -0.22487 -0.21676 -0.19490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.47980179D-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=T Rises=F RFO-DIIS coefs: 0.06125 0.11013 0.73305 0.09557 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 -0.00001 0.00000 -0.00001 3.28311 R2 3.25237 -0.00000 -0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 -0.00000 -0.00000 0.00000 -0.00000 2.56799 R4 2.53436 0.00000 -0.00000 0.00000 -0.00000 2.53436 R5 2.65095 -0.00000 -0.00000 -0.00000 -0.00000 2.65095 R6 1.84005 -0.00000 -0.00000 -0.00000 -0.00000 1.84004 R7 2.55415 -0.00000 -0.00001 -0.00000 -0.00001 2.55414 R8 2.54570 -0.00000 0.00000 -0.00000 0.00000 2.54570 R9 2.72665 0.00000 0.00001 -0.00000 0.00000 2.72666 R10 2.48936 0.00000 0.00000 -0.00000 0.00000 2.48936 R11 2.56827 -0.00000 -0.00000 -0.00000 -0.00000 2.56827 R12 2.48546 0.00000 0.00000 0.00000 0.00000 2.48546 R13 2.45420 0.00000 0.00001 -0.00000 0.00000 2.45421 R14 2.60920 0.00001 0.00001 0.00000 0.00001 2.60921 R15 2.18567 0.00000 0.00000 -0.00000 0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 -0.00001 0.00000 -0.00001 2.04206 R18 2.93057 0.00000 0.00001 -0.00000 0.00001 2.93058 R19 2.06058 -0.00000 -0.00000 -0.00000 -0.00000 2.06057 R20 2.05880 0.00000 0.00001 0.00000 0.00001 2.05881 R21 2.95057 0.00000 0.00000 -0.00000 0.00000 2.95057 R22 2.87829 0.00000 0.00000 -0.00000 0.00000 2.87829 R23 2.89797 0.00000 0.00000 0.00000 0.00000 2.89797 R24 2.84359 0.00000 -0.00000 -0.00000 -0.00000 2.84359 R25 2.06386 -0.00000 -0.00000 0.00000 -0.00000 2.06386 R26 2.06136 -0.00000 -0.00000 -0.00000 -0.00000 2.06136 R27 2.06392 -0.00000 -0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 -0.00000 -0.00000 0.00000 -0.00000 2.57710 R30 2.03926 0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78285 0.00000 0.00001 0.00000 0.00001 2.78286 R32 2.71120 0.00000 0.00000 -0.00000 0.00000 2.71120 R33 2.64195 0.00000 -0.00000 0.00000 -0.00000 2.64195 R34 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R35 2.61440 0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64086 0.00000 0.00000 -0.00000 0.00000 2.64086 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63929 0.00000 0.00000 -0.00000 0.00000 2.63929 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R41 2.04823 0.00000 0.00000 -0.00000 0.00000 2.04824 R42 2.04645 -0.00000 -0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 0.00000 -0.00000 -0.00000 -0.00000 2.62958 R44 2.63055 -0.00000 -0.00000 -0.00000 -0.00001 2.63054 R45 2.61577 0.00000 0.00001 0.00000 0.00001 2.61577 R46 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R47 2.61484 -0.00000 -0.00000 0.00000 -0.00000 2.61484 R48 2.62515 -0.00000 -0.00000 0.00000 -0.00000 2.62515 R49 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 -0.00000 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1.92480 -0.00000 -0.00000 -0.00000 -0.00001 1.92479 A19 1.91806 0.00000 -0.00000 -0.00000 -0.00000 1.91805 A20 1.90136 -0.00000 -0.00001 -0.00000 -0.00001 1.90135 A21 1.91807 0.00000 -0.00000 0.00000 -0.00000 1.91807 A22 1.92542 -0.00000 -0.00000 0.00000 -0.00000 1.92542 A23 1.86602 -0.00000 -0.00000 0.00000 -0.00000 1.86601 A24 1.91940 -0.00000 0.00000 -0.00000 0.00000 1.91940 A25 1.90639 -0.00000 -0.00002 -0.00000 -0.00002 1.90637 A26 1.92780 0.00000 0.00002 0.00000 0.00002 1.92782 A27 1.93839 -0.00000 -0.00001 0.00000 -0.00001 1.93838 A28 1.92830 -0.00000 -0.00001 -0.00000 -0.00001 1.92829 A29 1.88522 0.00000 0.00001 0.00000 0.00001 1.88523 A30 1.91047 0.00000 0.00003 0.00000 0.00003 1.91050 A31 1.90816 -0.00000 -0.00001 0.00000 -0.00001 1.90815 A32 1.89249 -0.00000 -0.00001 -0.00000 -0.00001 1.89248 A33 1.91398 0.00000 0.00001 0.00000 0.00001 1.91399 A34 1.93145 -0.00000 -0.00000 -0.00000 -0.00000 1.93145 A35 1.93000 0.00000 -0.00001 0.00000 -0.00001 1.93000 A36 1.90149 0.00000 0.00001 0.00000 0.00001 1.90149 A37 1.89358 -0.00000 -0.00000 0.00000 -0.00000 1.89358 A38 1.89263 0.00000 -0.00000 -0.00000 -0.00000 1.89263 A39 1.98377 -0.00000 -0.00000 -0.00000 -0.00000 1.98376 A40 2.13779 0.00000 0.00001 -0.00000 0.00001 2.13780 A41 2.16149 0.00000 -0.00001 0.00000 -0.00000 2.16148 A42 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A43 2.11514 0.00000 -0.00000 -0.00000 -0.00000 2.11514 A44 2.23918 0.00000 0.00000 0.00000 0.00000 2.23918 A45 1.98988 -0.00000 -0.00000 0.00000 -0.00000 1.98988 A46 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A47 2.21023 -0.00000 -0.00000 -0.00000 -0.00000 2.21023 A48 2.11538 -0.00000 -0.00000 -0.00000 -0.00000 2.11537 A49 2.09192 0.00000 0.00001 0.00000 0.00001 2.09193 A50 2.07589 -0.00000 -0.00000 -0.00000 -0.00000 2.07588 A51 2.10804 0.00000 0.00000 0.00000 0.00001 2.10804 A52 2.09622 -0.00000 0.00000 -0.00000 0.00000 2.09622 A53 2.07874 -0.00000 -0.00001 -0.00000 -0.00001 2.07874 A54 2.09142 0.00000 -0.00000 0.00000 -0.00000 2.09142 A55 2.10213 0.00000 0.00000 -0.00000 0.00000 2.10213 A56 2.08960 -0.00000 -0.00000 0.00000 -0.00000 2.08960 A57 2.09402 -0.00000 -0.00000 -0.00000 -0.00000 2.09402 A58 2.09750 0.00000 0.00001 0.00000 0.00001 2.09750 A59 2.09166 -0.00000 -0.00000 -0.00000 -0.00000 2.09166 A60 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A61 2.08973 -0.00000 -0.00000 -0.00000 -0.00000 2.08973 A62 2.10055 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A63 2.10640 0.00000 0.00000 -0.00000 0.00000 2.10640 A64 2.08100 -0.00000 -0.00000 -0.00000 -0.00000 2.08099 A65 2.09578 -0.00000 0.00000 0.00000 0.00000 2.09578 A66 2.10508 0.00000 0.00000 0.00000 0.00000 2.10508 A67 2.13234 -0.00000 -0.00000 -0.00000 -0.00000 2.13234 A68 2.04530 -0.00000 -0.00000 0.00000 -0.00000 2.04530 A69 2.09118 -0.00000 -0.00000 -0.00000 -0.00000 2.09118 A70 2.09000 0.00000 0.00001 0.00000 0.00001 2.09001 A71 2.10195 -0.00000 -0.00001 -0.00000 -0.00001 2.10194 A72 2.07174 0.00000 -0.00000 0.00000 -0.00000 2.07174 A73 2.07410 0.00000 0.00000 0.00000 0.00000 2.07411 A74 2.13734 -0.00000 -0.00000 -0.00000 -0.00000 2.13734 A75 2.06441 -0.00000 -0.00000 0.00000 -0.00000 2.06441 A76 2.09258 -0.00000 -0.00001 -0.00000 -0.00001 2.09257 A77 2.12620 0.00000 0.00001 0.00000 0.00001 2.12621 A78 2.07805 0.00000 0.00000 -0.00000 0.00000 2.07805 A79 2.12718 0.00000 0.00001 0.00000 0.00001 2.12719 A80 2.07796 -0.00000 -0.00001 -0.00000 -0.00001 2.07795 A81 2.07980 -0.00000 -0.00001 -0.00000 -0.00001 2.07980 A82 2.05326 0.00000 0.00000 0.00000 0.00000 2.05327 A83 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A84 3.13946 0.00000 0.00004 0.00001 0.00005 3.13951 A85 3.14455 -0.00000 -0.00001 -0.00001 -0.00002 3.14452 D1 -0.00090 0.00000 0.00001 0.00000 0.00002 -0.00088 D2 3.12328 0.00000 0.00005 -0.00000 0.00005 3.12333 D3 0.00788 -0.00000 -0.00002 -0.00000 -0.00002 0.00786 D4 -3.11159 0.00000 0.00002 -0.00000 0.00002 -3.11157 D5 1.15829 0.00000 -0.00001 -0.00000 -0.00001 1.15828 D6 -0.96100 0.00000 -0.00001 -0.00000 -0.00001 -0.96101 D7 -3.05783 -0.00000 -0.00003 -0.00000 -0.00003 -3.05787 D8 0.00895 0.00000 0.00002 0.00000 0.00002 0.00897 D9 3.07334 0.00000 0.00001 -0.00000 0.00000 3.07335 D10 -0.01109 -0.00000 -0.00003 -0.00000 -0.00003 -0.01112 D11 3.13154 0.00000 0.00001 0.00000 0.00001 3.13155 D12 -3.06599 -0.00000 -0.00002 0.00000 -0.00002 -3.06601 D13 0.07664 0.00000 0.00002 0.00000 0.00002 0.07666 D14 -1.59046 -0.00000 -0.00005 -0.00000 -0.00005 -1.59051 D15 2.55325 0.00000 -0.00005 0.00000 -0.00005 2.55320 D16 0.50270 -0.00000 -0.00005 -0.00000 -0.00005 0.50265 D17 1.45631 -0.00000 -0.00006 -0.00000 -0.00006 1.45625 D18 -0.68316 -0.00000 -0.00006 -0.00000 -0.00006 -0.68322 D19 -2.73371 -0.00000 -0.00006 -0.00000 -0.00006 -2.73377 D20 -0.00429 0.00000 -0.00000 -0.00000 -0.00000 -0.00429 D21 3.13074 -0.00000 -0.00001 -0.00000 -0.00001 3.13073 D22 -0.00206 -0.00000 -0.00002 -0.00000 -0.00002 -0.00208 D23 -3.13698 -0.00000 -0.00001 0.00000 -0.00001 -3.13699 D24 0.00778 0.00000 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-0.00010 0.00000 -0.00010 3.06955 D61 -1.11536 0.00000 -0.00008 0.00000 -0.00008 -1.11545 D62 0.98218 -0.00000 -0.00009 -0.00000 -0.00009 0.98208 D63 2.39227 -0.00000 -0.00007 0.00001 -0.00006 2.39221 D64 -0.76853 0.00000 -0.00004 0.00001 -0.00003 -0.76856 D65 -1.75102 -0.00000 -0.00007 0.00001 -0.00006 -1.75108 D66 1.37137 0.00000 -0.00003 0.00001 -0.00003 1.37134 D67 0.32936 -0.00000 -0.00007 0.00001 -0.00006 0.32930 D68 -2.83144 0.00000 -0.00003 0.00001 -0.00002 -2.83147 D69 -0.01319 0.00000 0.00003 -0.00000 0.00002 -0.01316 D70 3.14043 0.00000 0.00002 0.00000 0.00003 3.14046 D71 3.10429 -0.00000 -0.00002 -0.00000 -0.00002 3.10428 D72 -0.02527 -0.00000 -0.00002 0.00000 -0.00002 -0.02529 D73 2.85369 -0.00000 -0.00002 0.00001 -0.00001 2.85367 D74 -0.28885 -0.00000 -0.00004 0.00001 -0.00003 -0.28888 D75 -0.30051 0.00000 -0.00002 0.00001 -0.00001 -0.30052 D76 2.84014 -0.00000 -0.00004 0.00001 -0.00003 2.84011 D77 3.12812 -0.00000 -0.00001 0.00000 -0.00001 3.12811 D78 -0.03433 0.00000 0.00001 0.00000 0.00001 -0.03433 D79 -0.01253 0.00000 0.00000 0.00000 0.00000 -0.01253 D80 3.10820 0.00000 0.00002 0.00000 0.00002 3.10822 D81 -3.13130 0.00000 0.00001 -0.00000 0.00000 -3.13129 D82 0.00513 0.00000 0.00001 0.00000 0.00001 0.00515 D83 0.00937 -0.00000 -0.00001 -0.00000 -0.00001 0.00936 D84 -3.13738 -0.00000 -0.00000 0.00000 -0.00000 -3.13739 D85 0.00666 0.00000 0.00001 0.00000 0.00001 0.00666 D86 3.13844 0.00000 0.00001 0.00000 0.00001 3.13845 D87 -3.11428 -0.00000 -0.00001 -0.00000 -0.00001 -3.11429 D88 0.01750 -0.00000 -0.00001 0.00000 -0.00001 0.01750 D89 3.14112 -0.00000 -0.00000 0.00000 -0.00000 3.14112 D90 0.00251 -0.00000 -0.00000 -0.00000 -0.00001 0.00250 D91 0.00927 -0.00000 -0.00001 -0.00000 -0.00001 0.00926 D92 -3.12934 -0.00000 -0.00001 -0.00000 -0.00001 -3.12936 D93 3.13896 -0.00000 -0.00000 -0.00000 -0.00001 3.13895 D94 -0.00105 -0.00000 -0.00001 -0.00000 -0.00001 -0.00106 D95 -0.00562 -0.00000 -0.00000 -0.00000 -0.00000 -0.00562 D96 3.13755 -0.00000 -0.00000 -0.00000 -0.00001 3.13755 D97 -0.00040 0.00000 0.00001 0.00000 0.00001 -0.00038 D98 -3.13678 0.00000 0.00000 -0.00000 0.00000 -3.13678 D99 3.13960 0.00000 0.00001 0.00000 0.00001 3.13962 D100 0.00322 0.00000 0.00001 -0.00000 0.00001 0.00323 D101 -3.11107 0.00000 0.00003 -0.00000 0.00003 -3.11104 D102 0.01922 0.00000 0.00002 -0.00000 0.00002 0.01924 D103 -0.00134 0.00000 0.00002 -0.00000 0.00002 -0.00133 D104 3.12895 0.00000 0.00000 -0.00000 0.00000 3.12895 D105 -0.02419 -0.00000 -0.00005 -0.00000 -0.00005 -0.02424 D106 3.10852 -0.00000 -0.00004 0.00000 -0.00004 3.10848 D107 -3.13338 -0.00000 -0.00003 -0.00000 -0.00004 -3.13342 D108 -0.00067 -0.00000 -0.00003 0.00000 -0.00003 -0.00070 D109 -3.14078 -0.00000 -0.00001 -0.00000 -0.00001 -3.14079 D110 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D111 0.01219 -0.00000 0.00001 -0.00000 0.00000 0.01220 D112 -3.12776 0.00000 0.00002 -0.00000 0.00002 -3.12774 D113 -3.14141 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D114 -0.00176 0.00000 -0.00001 0.00000 -0.00001 -0.00177 D115 -0.00147 -0.00000 -0.00001 0.00000 -0.00001 -0.00148 D116 3.13818 -0.00000 -0.00002 0.00000 -0.00002 3.13816 D117 -0.00055 0.00000 0.00001 0.00000 0.00001 -0.00055 D118 3.14122 0.00000 0.00001 0.00000 0.00001 3.14123 D119 -3.14017 0.00000 0.00001 0.00000 0.00001 -3.14016 D120 0.00160 0.00000 0.00002 0.00000 0.00002 0.00162 D121 3.13447 0.00000 0.00002 0.00000 0.00003 3.13450 D122 0.00164 0.00000 0.00002 -0.00000 0.00002 0.00165 D123 -0.00729 0.00000 0.00002 0.00000 0.00002 -0.00727 D124 -3.14013 0.00000 0.00001 -0.00000 0.00001 -3.14012 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000387 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-1.400159D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003741 7.876319 6.631005 2 9 0 -2.037054 10.798947 2.859993 3 9 0 2.342079 9.517167 -0.057497 4 8 0 1.068443 8.394044 4.422436 5 7 0 1.132486 11.116148 5.112605 6 7 0 2.111613 10.809787 5.992524 7 7 0 2.806331 12.410049 4.556801 8 7 0 -0.505565 7.375453 6.475021 9 7 0 3.789958 4.382649 12.017798 10 6 0 3.088045 11.611740 5.620006 11 6 0 1.571641 12.064900 4.263037 12 6 0 -0.112553 10.386947 5.120479 13 6 0 -0.073891 9.166381 4.164604 14 6 0 -1.363293 8.304968 4.347105 15 6 0 -1.347181 7.085087 3.417922 16 6 0 -1.492517 7.846382 5.774449 17 6 0 -2.215679 7.206274 8.006540 18 6 0 -0.890180 7.013009 7.750612 19 6 0 3.003298 4.831837 11.298677 20 6 0 0.112425 6.461167 8.677368 21 6 0 -0.129324 6.399370 10.052979 22 6 0 0.812316 5.864624 10.914020 23 6 0 2.024287 5.386489 10.408575 24 6 0 2.280223 5.453547 9.037211 25 6 0 1.330383 5.986957 8.182880 26 6 0 0.038762 9.658141 2.727459 27 6 0 1.155007 9.346421 1.957306 28 6 0 1.257127 9.832210 0.665172 29 6 0 0.283164 10.631451 0.093090 30 6 0 -0.835678 10.950799 0.852041 31 6 0 -0.934604 10.461774 2.140555 32 1 0 4.037273 11.627629 6.135901 33 1 0 0.962317 12.462253 3.463944 34 1 0 0.964569 8.014205 5.312965 35 1 0 -2.224907 8.931416 4.106343 36 1 0 -2.763557 6.975154 8.907061 37 1 0 -1.054930 6.790261 10.460612 38 1 0 0.620372 5.822085 11.979907 39 1 0 3.222360 5.085634 8.647580 40 1 0 1.524211 6.036157 7.118571 41 1 0 1.941993 8.734727 2.376206 42 1 0 0.407195 10.991405 -0.920765 43 1 0 -1.632949 11.572182 0.462441 44 1 0 -0.928068 11.056581 4.845675 45 1 0 -0.261692 10.050301 6.145847 46 1 0 -0.449558 6.493838 3.603918 47 1 0 -2.225785 6.459117 3.588404 48 1 0 -1.344530 7.399026 2.372578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867932 0.000000 3 F 8.718155 5.415858 0.000000 4 O 4.661383 4.227162 4.790966 0.000000 5 N 5.469040 3.901392 5.545251 2.808965 0.000000 6 N 5.931251 5.198491 6.190859 3.064179 1.351594 7 N 7.655975 5.378957 5.465898 4.377967 2.187431 8 N 2.552661 5.209049 7.441089 2.779952 4.304903 9 N 9.347600 12.609058 13.201226 9.010408 10.004193 10 C 7.217018 5.877494 6.097355 3.983281 2.080211 11 C 6.639699 4.073555 5.074597 3.708611 1.347127 12 C 4.116298 2.997206 5.795962 2.419438 1.442885 13 C 4.041214 2.867279 4.877099 1.402822 2.481057 14 C 2.844470 2.980837 5.882153 2.434532 3.836357 15 C 3.700559 3.818372 5.621761 2.925347 5.026943 16 C 1.737350 4.184282 7.176854 2.947267 4.245002 17 C 1.721075 6.279025 9.546836 5.004203 5.905267 18 C 2.542827 6.290215 8.813902 4.101246 5.280721 19 C 8.193934 11.498823 12.302528 7.982210 9.014433 20 C 3.987574 7.568253 9.518842 4.770160 5.951211 21 C 4.706757 8.644927 10.865091 6.092321 6.946039 22 C 6.078933 9.865789 11.664280 6.971673 7.831822 23 C 6.763902 10.137568 11.256205 6.767044 7.853127 24 C 6.291258 9.239599 9.961452 5.604558 6.984617 25 C 4.976207 7.926412 9.021625 4.472540 5.981166 26 C 5.260170 2.372344 3.616783 2.351836 3.001823 27 C 6.426495 3.621316 2.344723 2.644122 3.617783 28 C 7.587599 4.074734 1.341128 4.027525 4.630733 29 C 7.819132 3.614861 2.345941 4.936182 5.113884 30 C 6.895603 2.344832 3.602874 4.786480 4.696106 31 C 5.579430 1.358924 4.057138 3.673512 3.678879 32 H 7.993330 6.950952 6.759135 4.712322 3.121944 33 H 6.840372 3.482466 4.793518 4.180944 2.135191 34 H 4.183745 4.773007 5.744414 0.973709 3.112939 35 H 2.844948 2.253076 6.207901 3.351841 4.130097 36 H 2.459719 7.191400 10.625095 6.067069 6.835560 37 H 4.432074 8.648904 11.384476 6.598515 7.217982 38 H 6.779737 10.723987 12.708934 7.995693 8.686150 39 H 7.114692 9.685017 9.807739 5.782454 7.295939 40 H 4.911850 7.314524 8.017624 3.610609 5.475734 41 H 6.580308 4.508644 2.587507 2.250825 3.716766 42 H 8.852540 4.506166 2.581160 5.977737 6.078089 43 H 7.320495 2.551362 4.504916 5.751490 5.429514 44 H 4.196414 2.288921 6.091367 3.354741 2.078625 45 H 3.532762 3.809096 6.748728 2.735432 2.036505 46 H 4.195039 4.648390 5.508150 2.566142 5.113193 47 H 3.445446 4.404580 6.596184 3.910434 5.940464 48 H 4.595104 3.503802 4.897231 3.318798 5.240262 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344776 6.324190 0.000000 9 N 8.968215 11.003325 7.624354 0.000000 10 C 1.317314 1.359068 5.620606 9.679059 0.000000 11 C 2.204088 1.315250 5.585568 11.138861 2.084753 12 C 2.426144 3.595908 3.325408 9.942546 3.463159 13 C 3.289150 4.355557 2.954961 9.974271 4.253918 14 C 4.588736 5.855034 2.475424 10.038931 5.689413 15 C 5.697826 6.848644 3.184099 10.375512 6.709023 16 C 4.671090 6.386690 1.298710 8.881520 5.931552 17 C 5.980554 8.012524 2.301881 7.754401 7.296106 18 C 5.149481 7.279606 1.380734 6.857942 6.443142 19 C 8.042776 10.144998 6.484579 1.156607 8.844296 20 C 5.487772 7.721748 2.463364 5.385440 6.688063 21 C 6.400068 8.657615 3.727744 4.825811 7.561184 22 C 7.096755 9.339856 4.870742 3.504416 8.138481 23 C 6.994376 9.175252 5.082222 2.591310 7.925637 24 C 6.163428 8.291186 4.244897 3.508565 7.088949 25 C 5.354220 7.522166 2.866253 4.830105 6.426187 26 C 4.035301 4.310328 4.421672 11.323105 4.634814 27 C 4.397672 4.343968 5.201150 11.523693 4.720559 28 C 5.483291 4.918339 6.549587 12.845041 5.573990 29 C 6.178864 5.427199 7.207819 13.912002 6.274960 30 C 5.927139 5.396192 6.671580 13.755408 6.210147 31 C 4.923233 4.860927 5.338263 12.523466 5.441572 32 H 2.097042 2.149641 6.231643 9.335289 1.080478 33 H 3.231911 2.144166 6.090714 12.101405 3.144948 34 H 3.097223 4.825693 1.979816 8.131778 4.188756 35 H 5.088356 6.133282 3.314784 10.929822 6.140258 36 H 6.853191 8.915520 3.342691 7.703658 8.157445 37 H 6.793187 9.019220 4.065610 5.629775 7.990142 38 H 7.934086 10.162785 5.829619 3.481335 8.947506 39 H 6.406950 8.399679 4.884743 3.489230 7.195437 40 H 4.939693 6.988061 2.515524 5.645363 5.981505 41 H 4.172817 4.360053 4.963713 10.738522 4.484738 42 H 7.122612 6.145904 8.282868 14.917278 7.096017 43 H 6.721965 6.096967 7.418534 14.650037 6.992126 44 H 3.258194 3.982594 4.047713 10.873844 4.127584 45 H 2.496579 4.184046 2.706037 9.111420 3.733007 46 H 5.558098 6.819849 3.003933 9.655258 6.540043 47 H 6.597056 7.853252 3.483014 10.561987 7.675527 48 H 6.056585 6.863732 4.187416 11.335421 6.923905 11 12 13 14 15 11 C 0.000000 12 C 2.527299 0.000000 13 C 3.334498 1.550798 0.000000 14 C 4.770534 2.548940 1.561376 0.000000 15 C 5.833719 3.914753 2.551584 1.533541 0.000000 16 C 5.428565 2.964194 2.519225 1.504763 2.480708 17 C 7.208595 4.782172 4.815573 3.914736 4.671657 18 C 6.614026 4.348076 4.261783 3.671084 4.357321 19 C 10.191519 8.873439 8.896762 8.913704 9.279553 20 C 7.281308 5.302247 5.264783 4.932396 5.493769 21 C 8.277375 6.342760 6.506334 6.140927 6.780661 22 C 9.124449 7.407557 7.565816 7.335729 7.895849 23 C 9.087007 7.585159 7.594545 7.532240 7.944889 24 C 8.185646 6.738294 6.562719 6.588088 6.884503 25 C 7.236350 5.551601 5.312933 5.228980 5.574949 26 C 3.240403 2.506113 1.523123 2.533789 3.003029 27 C 3.588887 3.563014 2.532739 3.624582 3.675320 28 C 4.245993 4.693988 3.802757 4.770293 4.680464 29 C 4.593845 5.048863 4.341790 5.120545 5.127303 30 C 4.321030 4.365822 3.838950 4.415231 4.667881 31 C 3.654615 3.092138 2.552576 3.115196 3.633718 32 H 3.127005 4.448756 5.181257 6.588321 7.550791 33 H 1.080610 2.864673 3.525256 4.844735 5.852334 34 H 4.228358 2.612881 1.929933 2.537000 3.130277 35 H 4.925145 2.758456 2.164595 1.092145 2.157141 36 H 8.140419 5.745116 5.875941 4.952004 5.669995 37 H 8.551644 6.507015 6.800596 6.305902 7.054914 38 H 9.971345 8.272056 8.529085 8.267969 8.875473 39 H 8.405905 7.187908 6.900351 7.063032 7.226883 40 H 6.670987 5.059718 4.591095 4.600675 4.799995 41 H 3.845432 3.805526 2.729190 3.872215 3.824284 42 H 5.420345 6.093615 5.424310 6.172684 6.096012 43 H 4.995669 5.041200 4.682366 5.083110 5.380572 44 H 2.757666 1.090408 2.183193 2.830082 4.241096 45 H 3.311298 1.089473 2.177592 2.737733 4.172811 46 H 5.962920 4.191638 2.756443 2.160423 1.090824 47 H 6.804438 4.716021 3.505985 2.174094 1.092175 48 H 5.817927 4.242216 2.819472 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227676 1.363744 0.000000 19 C 7.734140 6.611644 5.701355 0.000000 20 C 3.594662 2.534810 1.472624 4.228844 0.000000 21 C 4.717834 3.031812 2.501269 3.717828 1.398058 22 C 5.971164 4.407064 3.771528 2.452553 2.418330 23 C 6.316178 5.201798 4.266668 1.434706 2.794142 24 C 5.532164 4.934315 3.760148 2.454301 2.417464 25 C 4.150513 3.753982 2.484056 3.720368 1.397432 26 C 3.861532 6.242023 5.752541 10.273630 6.754812 27 C 4.881606 7.248101 6.571909 10.538447 7.387212 28 C 6.132598 8.535315 7.922265 11.879573 8.767529 29 C 6.571719 8.977680 8.550293 12.907356 9.545169 30 C 5.856530 8.192236 7.943516 12.700852 9.071463 31 C 4.511843 6.830023 6.585492 11.448776 7.735054 32 H 6.708729 7.883341 6.941311 8.596869 6.968201 33 H 5.715847 7.639382 7.176457 11.125282 7.994695 34 H 2.505674 4.245241 3.222516 7.079028 3.802274 35 H 2.120441 4.264708 4.329258 9.791340 5.697326 36 H 3.491109 1.079132 2.201897 6.600777 2.930566 37 H 4.823588 2.746429 2.724125 4.583339 2.156613 38 H 6.860742 5.074131 4.646182 2.668896 3.401941 39 H 6.173060 5.871994 4.629505 2.672212 3.400688 40 H 3.766195 4.018014 2.680111 4.594711 2.145605 41 H 4.912541 7.164011 6.314250 9.796397 6.944137 42 H 7.637144 10.045071 9.628271 13.928202 10.617632 43 H 6.489895 8.735797 8.628743 13.577593 9.831268 44 H 3.389189 5.145277 4.979013 9.790011 6.073082 45 H 2.551494 3.920297 3.492193 8.027714 4.407998 46 H 2.761945 4.796855 4.202232 8.596149 5.104585 47 H 2.690907 4.480878 4.406201 9.457254 5.600427 48 H 3.434349 5.704172 5.410979 10.255209 6.538553 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406329 1.397484 0.000000 24 C 2.780698 2.417881 1.396653 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019419 9.055879 9.010487 7.906689 6.701305 27 C 8.710599 9.615772 9.373401 8.157550 7.076335 28 C 10.091459 10.999021 10.737172 9.503180 8.444363 29 C 10.829591 11.836180 11.702580 10.525979 9.386836 30 C 10.289398 11.394230 11.422272 10.340484 9.114425 31 C 8.930737 10.057793 10.142668 9.109408 7.852633 32 H 7.748466 8.151257 7.826857 7.044438 6.582899 33 H 9.020289 9.952630 9.971064 9.050975 8.020804 34 H 5.125624 6.001308 5.830363 4.707220 3.532699 35 H 6.794498 8.060670 8.386912 7.530287 6.158577 36 H 2.929820 4.248297 5.263256 5.269910 4.273326 37 H 1.084300 2.132836 3.384503 3.864728 3.394566 38 H 2.146708 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398807 2.151045 1.083879 2.146604 40 H 3.387750 3.865442 3.390615 2.142934 1.082932 41 H 8.287164 9.077881 8.702667 7.433002 6.453043 42 H 11.907884 12.903881 12.742999 11.547181 10.429435 43 H 10.999877 12.156933 12.270442 11.237316 9.979040 44 H 7.031616 8.173748 8.474208 7.697798 6.476003 45 H 5.349065 6.434971 6.719203 5.995954 4.816115 46 H 6.457698 7.444852 7.324581 6.168839 4.938826 47 H 6.796282 7.952869 8.107304 7.141762 5.829105 48 H 7.839936 8.942181 8.942957 7.832052 6.550473 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383716 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611101 5.565251 6.393873 7.183402 7.219621 33 H 3.042763 3.466338 3.851904 3.895605 3.512736 34 H 3.200701 3.615455 4.999271 5.878893 5.635984 35 H 2.748390 4.026711 4.977715 5.028592 4.074107 36 H 7.296499 8.323289 9.605072 10.016841 9.187264 37 H 8.320009 9.150081 10.514262 11.136909 10.472955 38 H 10.033015 10.637637 12.021223 12.827320 12.339092 39 H 8.129635 8.196830 9.492679 10.610102 10.565901 40 H 5.882788 6.142704 7.491843 8.486125 8.306153 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716106 3.950509 4.873476 4.922894 3.996103 45 H 3.453902 4.477315 5.691412 6.104954 5.400438 46 H 3.319556 3.663767 4.763794 5.475640 5.252277 47 H 4.012874 4.735690 5.661601 5.993365 5.440155 48 H 2.672646 3.195697 3.950221 4.277152 3.896929 31 32 33 34 35 31 C 0.000000 32 H 6.483947 0.000000 33 H 3.058036 4.158281 0.000000 34 H 4.434145 4.814101 4.817055 0.000000 35 H 2.805566 7.113618 4.799780 3.531284 0.000000 36 H 7.828614 8.693454 8.580089 5.281674 5.211909 37 H 9.094935 8.248259 9.230067 5.663451 6.806623 38 H 10.988973 8.918070 10.804184 7.026520 8.930653 39 H 9.408752 7.054808 9.294751 4.979338 8.067564 40 H 7.100177 6.208517 7.413956 2.736072 5.613548 41 H 3.363486 5.185980 4.004671 3.177902 4.516095 42 H 3.384171 7.961079 4.658028 6.930641 6.036831 43 H 2.129966 8.021386 4.066528 6.552395 4.538951 44 H 2.769750 5.161917 2.731053 3.613376 2.597062 45 H 4.082216 4.579210 3.808979 2.518550 3.043960 46 H 4.256902 7.273128 6.134734 2.689259 3.057135 47 H 4.447997 8.510532 6.798318 3.945981 2.525970 48 H 3.098758 7.810729 5.669999 3.788965 2.475727 36 37 38 39 40 36 H 0.000000 37 H 2.316703 0.000000 38 H 4.714120 2.460134 0.000000 39 H 6.282422 4.948540 4.291516 0.000000 40 H 4.739764 4.288342 4.949277 2.474889 0.000000 41 H 8.239561 8.838558 10.122314 7.367859 5.472371 42 H 11.080167 12.219786 13.899448 11.591226 9.509634 43 H 9.681040 11.097941 13.068783 11.517197 9.215167 44 H 6.043337 7.053020 8.983033 8.205653 6.031947 45 H 4.831166 5.465737 7.258933 6.560885 4.499888 46 H 5.805995 6.889745 8.470726 6.395667 4.056849 47 H 5.370624 6.979097 8.883903 7.560688 5.167537 48 H 6.700207 8.116080 9.932188 8.098390 5.710651 41 42 43 44 45 41 H 0.000000 42 H 4.279980 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441456 5.919376 4.469389 0.000000 45 H 4.560389 7.160314 6.041322 1.774007 0.000000 46 H 3.499768 6.436994 6.087599 4.752847 4.375513 47 H 4.900836 6.914248 6.022170 4.939785 4.826466 48 H 3.547583 5.178787 4.598591 4.434789 4.737019 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338053 0.0735403 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1362604184 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0951538331 Hartrees. 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-44707.chk" B after Tr= 0.000048 0.000015 -0.000016 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000145 -0.000000274 -0.000000315 2 9 0.000000136 -0.000000006 -0.000000209 3 9 0.000000426 0.000000321 0.000000149 4 8 0.000000100 0.000000081 -0.000000053 5 7 0.000000274 0.000000224 0.000000121 6 7 -0.000000479 -0.000000106 0.000000422 7 7 -0.000000451 0.000000320 0.000000077 8 7 -0.000000208 0.000000299 0.000000302 9 7 -0.000000149 -0.000000232 0.000000418 10 6 -0.000000495 0.000000366 0.000000142 11 6 -0.000000005 0.000000177 0.000000263 12 6 -0.000000352 0.000000113 0.000000249 13 6 -0.000000010 0.000000050 -0.000000253 14 6 0.000000257 -0.000000029 -0.000000113 15 6 0.000000260 -0.000000110 -0.000000128 16 6 -0.000000482 -0.000000741 -0.000000370 17 6 0.000000204 -0.000000156 -0.000000239 18 6 -0.000000095 -0.000000797 0.000000089 19 6 0.000000170 0.000000531 -0.000000070 20 6 -0.000000090 -0.000000026 -0.000000152 21 6 -0.000000143 -0.000000119 -0.000000219 22 6 -0.000000582 0.000000068 -0.000000003 23 6 -0.000000173 -0.000000311 0.000000118 24 6 -0.000000051 0.000000055 -0.000000185 25 6 -0.000000100 0.000000200 0.000000056 26 6 0.000000036 0.000000026 0.000000017 27 6 0.000000267 0.000000134 0.000000022 28 6 0.000000172 0.000000329 0.000000053 29 6 0.000000229 0.000000169 0.000000094 30 6 0.000000153 0.000000003 0.000000081 31 6 -0.000000043 -0.000000083 -0.000000284 32 1 -0.000000293 0.000000275 0.000000345 33 1 -0.000000035 0.000000038 0.000000379 34 1 0.000000072 0.000000080 0.000000214 35 1 0.000000234 -0.000000354 -0.000000210 36 1 -0.000000104 -0.000000295 -0.000000374 37 1 -0.000000170 -0.000000366 -0.000000105 38 1 -0.000000308 -0.000000179 -0.000000013 39 1 0.000000129 0.000000133 0.000000107 40 1 0.000000113 -0.000000003 0.000000109 41 1 0.000000236 0.000000212 0.000000109 42 1 0.000000317 0.000000175 0.000000117 43 1 0.000000206 -0.000000045 -0.000000035 44 1 -0.000000262 -0.000000161 0.000000078 45 1 0.000000008 0.000000218 -0.000000148 46 1 0.000000320 0.000000045 -0.000000185 47 1 0.000000275 -0.000000238 -0.000000257 48 1 0.000000339 -0.000000011 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000797 RMS 0.000000240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000564 RMS 0.000000130 Search for a local minimum. Step number 95 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 DE= -1.31D-09 DEPred=-1.40D-09 R= 9.36D-01 Trust test= 9.36D-01 RLast= 3.82D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00000 0.00000 0.00101 0.00267 0.00404 Eigenvalues --- 0.00592 0.00711 0.00737 0.00913 0.01268 Eigenvalues --- 0.01442 0.01582 0.01600 0.01886 0.01922 Eigenvalues --- 0.02011 0.02084 0.02116 0.02131 0.02180 Eigenvalues --- 0.02189 0.02198 0.02217 0.02238 0.02257 Eigenvalues --- 0.02275 0.02312 0.02336 0.02401 0.02488 Eigenvalues --- 0.02566 0.02790 0.03173 0.03525 0.03916 Eigenvalues --- 0.04372 0.04699 0.04957 0.05035 0.05296 Eigenvalues --- 0.05431 0.05528 0.05699 0.05898 0.06726 Eigenvalues --- 0.07376 0.07580 0.08272 0.09310 0.09868 Eigenvalues --- 0.12228 0.12904 0.13464 0.14423 0.14705 Eigenvalues --- 0.14843 0.15370 0.15591 0.15873 0.15937 Eigenvalues --- 0.15959 0.15991 0.16030 0.16060 0.16083 Eigenvalues --- 0.16788 0.17527 0.19111 0.19723 0.20554 Eigenvalues --- 0.20655 0.21978 0.22282 0.22396 0.22719 Eigenvalues --- 0.23302 0.23493 0.23731 0.23946 0.24091 Eigenvalues --- 0.24900 0.24989 0.25227 0.25659 0.25836 Eigenvalues --- 0.26715 0.28097 0.28260 0.28569 0.29858 Eigenvalues --- 0.30544 0.32400 0.33586 0.34096 0.34482 Eigenvalues --- 0.34622 0.34757 0.35016 0.35318 0.35475 Eigenvalues --- 0.35512 0.35530 0.35589 0.35634 0.35721 Eigenvalues --- 0.35961 0.36041 0.36191 0.37036 0.37273 Eigenvalues --- 0.37899 0.38643 0.39313 0.41390 0.42523 Eigenvalues --- 0.42933 0.43538 0.44410 0.45061 0.45268 Eigenvalues --- 0.45624 0.46323 0.47345 0.47428 0.47838 Eigenvalues --- 0.48533 0.49241 0.50370 0.51166 0.51511 Eigenvalues --- 0.52035 0.53452 0.55157 0.56191 0.57536 Eigenvalues --- 0.63061 0.65011 1.28717 Eigenvalue 1 is 3.63D-08 Eigenvector: D38 D35 D32 D37 D36 1 0.25126 0.23881 0.21033 0.21022 0.20877 D34 D33 D72 D31 D30 1 0.19776 0.19632 0.17843 0.16928 0.16783 Eigenvalue 2 is 3.31D-07 Eigenvector: D65 D63 D67 D76 D66 1 -0.36763 -0.34641 -0.34012 0.24077 -0.22533 D74 D75 D64 D68 D73 1 0.21076 0.20490 -0.20410 -0.19782 0.17489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.91490452D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.00675. Iteration 1 RMS(Cart)= 0.00039859 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 -0.00000 0.00000 0.00001 0.00001 3.28313 R2 3.25236 0.00000 0.00000 -0.00001 -0.00001 3.25235 R3 2.56799 -0.00000 0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 0.00000 -0.00001 -0.00001 2.53436 R5 2.65095 0.00000 0.00000 0.00004 0.00004 2.65099 R6 1.84004 0.00000 0.00000 -0.00001 -0.00001 1.84004 R7 2.55414 -0.00000 0.00000 -0.00001 -0.00001 2.55413 R8 2.54570 -0.00000 -0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 0.00000 -0.00000 -0.00003 -0.00003 2.72662 R10 2.48936 0.00000 -0.00000 -0.00002 -0.00002 2.48934 R11 2.56827 0.00000 0.00000 0.00001 0.00001 2.56828 R12 2.48546 -0.00000 -0.00000 0.00000 0.00000 2.48546 R13 2.45421 0.00000 -0.00000 0.00001 0.00001 2.45421 R14 2.60921 0.00000 -0.00000 0.00003 0.00003 2.60924 R15 2.18567 0.00000 -0.00000 0.00000 0.00000 2.18567 R16 2.04181 0.00000 -0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 -0.00000 0.00000 0.00001 0.00001 2.04206 R18 2.93058 0.00000 -0.00000 -0.00001 -0.00001 2.93057 R19 2.06057 -0.00000 0.00000 -0.00001 -0.00001 2.06056 R20 2.05881 -0.00000 -0.00000 -0.00001 -0.00001 2.05880 R21 2.95057 0.00000 -0.00000 0.00001 0.00001 2.95058 R22 2.87829 0.00000 -0.00000 -0.00002 -0.00002 2.87826 R23 2.89797 0.00000 -0.00000 0.00000 0.00000 2.89798 R24 2.84359 0.00000 0.00000 0.00000 0.00000 2.84359 R25 2.06386 -0.00000 0.00000 0.00001 0.00001 2.06387 R26 2.06136 -0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 0.00000 0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 0.00000 -0.00000 -0.00001 -0.00001 2.06257 R29 2.57710 -0.00000 0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 -0.00000 -0.00000 0.00000 0.00000 2.03927 R31 2.78286 -0.00000 -0.00000 -0.00000 -0.00000 2.78286 R32 2.71120 0.00000 -0.00000 0.00005 0.00005 2.71125 R33 2.64195 -0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 -0.00000 -0.00000 -0.00001 -0.00001 2.64075 R35 2.61441 -0.00000 -0.00000 0.00001 0.00001 2.61441 R36 2.04903 -0.00000 -0.00000 0.00000 0.00000 2.04903 R37 2.64086 0.00000 -0.00000 0.00002 0.00002 2.64088 R38 2.04821 0.00000 -0.00000 0.00001 0.00001 2.04822 R39 2.63929 0.00000 -0.00000 0.00003 0.00003 2.63932 R40 2.61616 0.00000 -0.00000 -0.00001 -0.00001 2.61616 R41 2.04824 0.00000 -0.00000 0.00000 0.00000 2.04824 R42 2.04644 -0.00000 0.00000 -0.00001 -0.00001 2.04643 R43 2.62958 0.00000 0.00000 -0.00002 -0.00002 2.62955 R44 2.63054 0.00000 0.00000 -0.00002 -0.00002 2.63052 R45 2.61577 0.00000 -0.00000 -0.00001 -0.00001 2.61577 R46 2.04317 0.00000 -0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 -0.00000 0.00000 0.00000 0.00000 2.61484 R48 2.62515 -0.00000 0.00000 -0.00002 -0.00002 2.62513 R49 2.04654 -0.00000 -0.00000 0.00000 0.00000 2.04654 R50 2.61111 -0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04715 -0.00000 0.00000 0.00001 0.00001 2.04715 A1 1.55983 0.00000 -0.00000 0.00000 0.00000 1.55984 A2 1.87129 -0.00000 0.00000 -0.00000 -0.00000 1.87129 A3 1.91139 0.00000 -0.00000 -0.00003 -0.00003 1.91136 A4 2.10248 -0.00000 -0.00000 0.00002 0.00002 2.10250 A5 2.26616 -0.00000 0.00000 0.00001 0.00001 2.26617 A6 1.78736 -0.00000 -0.00000 0.00003 0.00003 1.78738 A7 1.78767 -0.00000 -0.00000 -0.00002 -0.00002 1.78765 A8 1.96260 0.00000 0.00000 0.00001 0.00001 1.96261 A9 2.00995 0.00000 0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 -0.00000 -0.00000 0.00002 0.00002 2.12367 A11 2.14956 -0.00000 0.00000 -0.00001 -0.00001 2.14955 A12 1.92835 0.00000 0.00000 0.00003 0.00003 1.92838 A13 2.14303 -0.00000 0.00000 -0.00002 -0.00002 2.14300 A14 2.21180 -0.00000 -0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 -0.00000 0.00000 -0.00000 -0.00000 1.95291 A16 1.91093 0.00000 -0.00000 0.00003 0.00003 1.91096 A17 1.85398 -0.00000 -0.00000 -0.00006 -0.00006 1.85393 A18 1.92479 0.00000 0.00000 0.00000 0.00000 1.92479 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.90135 -0.00000 0.00000 0.00003 0.00003 1.90139 A21 1.91807 -0.00000 0.00000 0.00001 0.00001 1.91808 A22 1.92542 -0.00000 0.00000 0.00001 0.00001 1.92543 A23 1.86601 0.00000 0.00000 -0.00004 -0.00004 1.86597 A24 1.91940 0.00000 -0.00000 -0.00002 -0.00002 1.91938 A25 1.90637 -0.00000 0.00000 0.00002 0.00002 1.90640 A26 1.92782 -0.00000 -0.00000 0.00003 0.00002 1.92785 A27 1.93838 -0.00000 0.00000 0.00004 0.00004 1.93843 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88523 -0.00000 -0.00000 -0.00005 -0.00005 1.88518 A30 1.91050 -0.00000 -0.00000 -0.00006 -0.00006 1.91045 A31 1.90815 0.00000 0.00000 0.00004 0.00004 1.90819 A32 1.89248 -0.00000 0.00000 0.00003 0.00003 1.89250 A33 1.91399 0.00000 -0.00000 -0.00004 -0.00004 1.91395 A34 1.93145 0.00000 0.00000 0.00002 0.00002 1.93147 A35 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A36 1.90149 0.00000 -0.00000 0.00001 0.00001 1.90150 A37 1.89358 -0.00000 0.00000 0.00001 0.00001 1.89358 A38 1.89263 0.00000 0.00000 0.00001 0.00001 1.89264 A39 1.98376 -0.00000 0.00000 -0.00001 -0.00001 1.98376 A40 2.13780 -0.00000 -0.00000 -0.00001 -0.00001 2.13779 A41 2.16148 0.00000 0.00000 0.00002 0.00002 2.16150 A42 1.92862 0.00000 0.00000 0.00001 0.00001 1.92863 A43 2.11514 -0.00000 0.00000 -0.00001 -0.00001 2.11513 A44 2.23918 -0.00000 -0.00000 -0.00001 -0.00001 2.23917 A45 1.98988 -0.00000 0.00000 -0.00002 -0.00002 1.98986 A46 2.08302 0.00000 -0.00000 -0.00001 -0.00001 2.08301 A47 2.21023 0.00000 0.00000 0.00003 0.00003 2.21025 A48 2.11537 -0.00000 0.00000 0.00001 0.00001 2.11538 A49 2.09193 0.00000 -0.00000 0.00000 0.00000 2.09193 A50 2.07588 -0.00000 0.00000 -0.00001 -0.00001 2.07587 A51 2.10804 0.00000 -0.00000 0.00001 0.00001 2.10806 A52 2.09622 0.00000 -0.00000 0.00002 0.00002 2.09624 A53 2.07874 -0.00000 0.00000 -0.00003 -0.00003 2.07871 A54 2.09142 -0.00000 0.00000 -0.00001 -0.00001 2.09141 A55 2.10213 -0.00000 -0.00000 0.00001 0.00001 2.10214 A56 2.08960 0.00000 0.00000 -0.00001 -0.00001 2.08959 A57 2.09402 0.00000 0.00000 0.00001 0.00001 2.09403 A58 2.09750 0.00000 -0.00000 -0.00000 -0.00000 2.09750 A59 2.09166 -0.00000 0.00000 -0.00001 -0.00001 2.09165 A60 2.09290 -0.00000 -0.00000 0.00000 0.00000 2.09290 A61 2.08973 0.00000 0.00000 -0.00001 -0.00001 2.08972 A62 2.10055 0.00000 0.00000 0.00001 0.00001 2.10056 A63 2.10640 0.00000 -0.00000 0.00001 0.00001 2.10641 A64 2.08099 0.00000 0.00000 0.00001 0.00001 2.08100 A65 2.09578 -0.00000 -0.00000 -0.00002 -0.00002 2.09575 A66 2.10508 -0.00000 -0.00000 -0.00002 -0.00002 2.10506 A67 2.13234 0.00000 0.00000 0.00002 0.00002 2.13236 A68 2.04530 -0.00000 0.00000 0.00000 0.00000 2.04531 A69 2.09118 0.00000 0.00000 -0.00000 -0.00000 2.09118 A70 2.09001 0.00000 -0.00000 0.00000 0.00000 2.09001 A71 2.10194 -0.00000 0.00000 0.00000 0.00000 2.10194 A72 2.07174 -0.00000 0.00000 0.00000 0.00000 2.07174 A73 2.07411 0.00000 -0.00000 -0.00000 -0.00000 2.07410 A74 2.13734 -0.00000 0.00000 0.00000 0.00000 2.13734 A75 2.06441 0.00000 0.00000 -0.00000 -0.00000 2.06441 A76 2.09257 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00001 -0.00001 -3.14017 D120 0.00162 -0.00000 -0.00000 0.00001 0.00001 0.00163 D121 3.13450 -0.00000 -0.00000 0.00008 0.00008 3.13458 D122 0.00165 0.00000 -0.00000 -0.00010 -0.00010 0.00155 D123 -0.00727 -0.00000 -0.00000 0.00007 0.00007 -0.00720 D124 -3.14012 0.00000 -0.00000 -0.00012 -0.00012 -3.14024 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002200 0.000006 NO RMS Displacement 0.000399 0.000004 NO Predicted change in Energy=-1.816850D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003590 7.876709 6.631157 2 9 0 -2.036880 10.799083 2.859929 3 9 0 2.342154 9.516818 -0.057453 4 8 0 1.068593 8.394194 4.422501 5 7 0 1.132327 11.116486 5.112388 6 7 0 2.111706 10.810318 5.992087 7 7 0 2.805755 12.410867 4.556371 8 7 0 -0.505474 7.375546 6.475150 9 7 0 3.789670 4.381619 12.017679 10 6 0 3.087836 11.612594 5.619514 11 6 0 1.571115 12.065382 4.262792 12 6 0 -0.112549 10.387045 5.120496 13 6 0 -0.073801 9.166470 4.164647 14 6 0 -1.363165 8.304996 4.347174 15 6 0 -1.346999 7.085002 3.418137 16 6 0 -1.492397 7.846493 5.774545 17 6 0 -2.215594 7.206581 8.006685 18 6 0 -0.890124 7.013135 7.750757 19 6 0 3.003092 4.831056 11.298624 20 6 0 0.112422 6.461113 8.677468 21 6 0 -0.129300 6.399269 10.053081 22 6 0 0.812267 5.864323 10.914082 23 6 0 2.024139 5.385968 10.408575 24 6 0 2.280035 5.453048 9.037191 25 6 0 1.330281 5.986712 8.182931 26 6 0 0.038881 9.658172 2.727496 27 6 0 1.155095 9.346323 1.957374 28 6 0 1.257235 9.831993 0.665200 29 6 0 0.283283 10.631186 0.093030 30 6 0 -0.835517 10.950679 0.851963 31 6 0 -0.934414 10.461842 2.140551 32 1 0 4.037107 11.628793 6.135319 33 1 0 0.961546 12.462608 3.463818 34 1 0 0.964761 8.014408 5.313054 35 1 0 -2.224780 8.931424 4.106339 36 1 0 -2.763477 6.975638 8.907252 37 1 0 -1.054827 6.790286 10.460779 38 1 0 0.620344 5.821754 11.979976 39 1 0 3.222098 5.084984 8.647516 40 1 0 1.524097 6.035914 7.118628 41 1 0 1.942063 8.734649 2.376335 42 1 0 0.407293 10.990978 -0.920885 43 1 0 -1.632790 11.572022 0.462292 44 1 0 -0.928265 11.056486 4.845840 45 1 0 -0.261368 10.050384 6.145900 46 1 0 -0.449333 6.493848 3.604228 47 1 0 -2.225561 6.458993 3.588690 48 1 0 -1.344350 7.398816 2.372761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867952 0.000000 3 F 8.718052 5.415834 0.000000 4 O 4.661397 4.227184 4.790849 0.000000 5 N 5.468878 3.901050 5.545257 2.809072 0.000000 6 N 5.931335 5.198203 6.190572 3.064204 1.351589 7 N 7.655835 5.378372 5.466061 4.378278 2.187450 8 N 2.552663 5.209188 7.441031 2.780053 4.305130 9 N 9.347656 12.609399 13.201303 9.010646 10.005147 10 C 7.217045 5.877059 6.097235 3.983502 2.080220 11 C 6.639432 4.072980 5.074860 3.708862 1.347126 12 C 4.116067 2.997163 5.796034 2.419452 1.442867 13 C 4.041141 2.867297 4.877059 1.402841 2.481032 14 C 2.844469 2.980984 5.882061 2.434558 3.836341 15 C 3.700621 3.818630 5.621681 2.925374 5.026968 16 C 1.737355 4.184404 7.176765 2.947315 4.245054 17 C 1.721072 6.279101 9.546758 5.004266 5.905327 18 C 2.542834 6.290362 8.813863 4.101363 5.280984 19 C 8.193991 11.499141 12.302589 7.982437 9.015315 20 C 3.987585 7.568438 9.518817 4.770304 5.951680 21 C 4.706797 8.645153 10.865086 6.092463 6.946531 22 C 6.078973 9.866047 11.664298 6.971841 7.832452 23 C 6.763930 10.137838 11.256234 6.767243 7.853902 24 C 6.291250 9.239828 9.961457 5.604756 6.985402 25 C 4.976196 7.926603 9.021611 4.472726 5.981806 26 C 5.260115 2.372341 3.616765 2.351806 3.001668 27 C 6.426405 3.621302 2.344718 2.644028 3.617749 28 C 7.587516 4.074714 1.341123 4.027427 4.630659 29 C 7.819065 3.614841 2.345935 4.936108 5.113741 30 C 6.895572 2.344820 3.602858 4.786438 4.695862 31 C 5.579421 1.358921 4.057116 3.673486 3.678558 32 H 7.993460 6.950533 6.758974 4.712585 3.121953 33 H 6.839942 3.481746 4.794070 4.181211 2.135180 34 H 4.183798 4.773059 5.744284 0.973706 3.113075 35 H 2.844938 2.253220 6.207796 3.351847 4.129988 36 H 2.459714 7.191439 10.625017 6.067128 6.835562 37 H 4.432155 8.649151 11.384492 6.598653 7.218375 38 H 6.779795 10.724268 12.708967 7.995862 8.686777 39 H 7.114677 9.685244 9.807749 5.782664 7.296800 40 H 4.911834 7.314702 8.017609 3.610826 5.476377 41 H 6.580202 4.508630 2.587506 2.250701 3.716827 42 H 8.852465 4.506147 2.581153 5.977657 6.077978 43 H 7.320473 2.551350 4.504906 5.751462 5.429252 44 H 4.195868 2.288914 6.091675 3.354767 2.078626 45 H 3.532722 3.809278 6.748675 2.735300 2.036445 46 H 4.195096 4.648585 5.508054 2.566122 5.113216 47 H 3.445555 4.404893 6.596110 3.910459 5.940481 48 H 4.595149 3.504105 4.897160 3.318811 5.240282 6 7 8 9 10 6 N 0.000000 7 N 2.259367 0.000000 8 N 4.345186 6.324587 0.000000 9 N 8.969476 11.004909 7.624401 0.000000 10 C 1.317303 1.359073 5.621082 9.680707 0.000000 11 C 2.204060 1.315251 5.585813 11.140039 2.084743 12 C 2.426137 3.595913 3.325448 9.943018 3.463156 13 C 3.289106 4.355617 2.955026 9.974534 4.253952 14 C 4.588802 5.855069 2.475438 10.038986 5.689505 15 C 5.697881 6.848779 3.184009 10.375249 6.709166 16 C 4.671311 6.386827 1.298713 8.881571 5.931786 17 C 5.980891 8.012690 2.301881 7.754462 7.296431 18 C 5.150000 7.280050 1.380749 6.857986 6.443709 19 C 8.043971 10.146449 6.484625 1.156607 8.845831 20 C 5.488533 7.722502 2.463369 5.385486 6.688941 21 C 6.400870 8.658387 3.727762 4.825856 7.562092 22 C 7.097707 9.340862 4.870765 3.504464 8.139612 23 C 6.995471 9.176514 5.082243 2.591338 7.927007 24 C 6.164522 8.292488 4.244892 3.508600 7.090350 25 C 5.355147 7.523212 2.866247 4.830136 6.427336 26 C 4.035046 4.310186 4.421721 11.323336 4.634615 27 C 4.397419 4.344064 5.201130 11.523845 4.720460 28 C 5.482971 4.918305 6.549565 12.845178 5.573766 29 C 6.178519 5.426928 7.207828 13.912192 6.274608 30 C 5.926778 5.395707 6.671637 13.755658 6.209700 31 C 4.922867 4.860427 5.338348 12.523727 5.441131 32 H 2.097042 2.149637 6.232225 9.337287 1.080478 33 H 3.231884 2.144169 6.090851 12.102447 3.144942 34 H 3.097368 4.826042 1.979950 8.131990 4.189071 35 H 5.088359 6.133134 3.314820 10.929942 6.140217 36 H 6.853493 8.915616 3.342697 7.703728 8.157723 37 H 6.793879 9.019814 4.065655 5.629811 7.990880 38 H 7.935033 10.163776 5.829652 3.481384 8.948622 39 H 6.408098 8.401152 4.884735 3.489250 7.196980 40 H 4.940579 6.989122 2.515519 5.645371 5.982640 41 H 4.172630 4.360401 4.963657 10.738624 4.484816 42 H 7.122279 6.145653 8.282864 14.917458 7.095671 43 H 6.721613 6.096379 7.418606 14.650322 6.991630 44 H 3.258206 3.982593 4.047557 10.874192 4.127578 45 H 2.496526 4.183984 2.706058 9.111729 3.732928 46 H 5.558121 6.820065 3.003788 9.654886 6.540222 47 H 6.597138 7.853365 3.482875 10.561550 7.675678 48 H 6.056583 6.863831 4.187345 11.335171 6.923988 11 12 13 14 15 11 C 0.000000 12 C 2.527289 0.000000 13 C 3.334527 1.550791 0.000000 14 C 4.770495 2.548921 1.561382 0.000000 15 C 5.833782 3.914765 2.551631 1.533544 0.000000 16 C 5.428584 2.964147 2.519231 1.504763 2.480659 17 C 7.208595 4.782075 4.815569 3.914738 4.671618 18 C 6.614287 4.348122 4.261857 3.671109 4.357235 19 C 10.192593 8.873866 8.897006 8.913759 9.279312 20 C 7.281825 5.302415 5.264902 4.932413 5.493607 21 C 8.277903 6.342952 6.506469 6.140976 6.780524 22 C 9.125165 7.407830 7.565988 7.335780 7.895675 23 C 9.087928 7.585512 7.594748 7.532273 7.944654 24 C 8.186599 6.738641 6.562906 6.588077 6.884215 25 C 7.237106 5.551864 5.313089 5.228969 5.574704 26 C 3.240298 2.506119 1.523112 2.533807 3.003141 27 C 3.589054 3.563055 2.532703 3.624519 3.675306 28 C 4.246083 4.694044 3.802723 4.770236 4.680454 29 C 4.593729 5.048930 4.341769 5.120517 5.127335 30 C 4.320671 4.365860 3.838943 4.415263 4.668010 31 C 3.654166 3.092107 2.552568 3.115285 3.633937 32 H 3.126992 4.448758 5.181327 6.588476 7.551007 33 H 1.080613 2.864650 3.525284 4.844619 5.852359 34 H 4.228606 2.612869 1.929948 2.537046 3.130294 35 H 4.924936 2.758418 2.164569 1.092151 2.157173 36 H 8.140343 5.744967 5.875918 4.952007 5.669988 37 H 8.552031 6.507165 6.800731 6.305996 7.054859 38 H 9.972050 8.272333 8.529264 8.268039 8.875322 39 H 8.406991 7.188296 6.900550 7.063005 7.226557 40 H 6.671768 5.059989 4.591260 4.600649 4.799731 41 H 3.845790 3.805556 2.729146 3.872124 3.824215 42 H 5.420271 6.093706 5.424289 6.172639 6.096007 43 H 4.995219 5.041246 4.682366 5.083155 5.380710 44 H 2.757666 1.090404 2.183185 2.829930 4.241033 45 H 3.311239 1.089469 2.177579 2.737837 4.172862 46 H 5.963045 4.191596 2.756448 2.160397 1.090824 47 H 6.804466 4.716020 3.506028 2.174110 1.092175 48 H 5.817989 4.242275 2.819530 2.172516 1.091466 16 17 18 19 20 16 C 0.000000 17 C 2.432067 0.000000 18 C 2.227697 1.363742 0.000000 19 C 7.734192 6.611706 5.701400 0.000000 20 C 3.594674 2.534824 1.472624 4.228891 0.000000 21 C 4.717877 3.031849 2.501276 3.717869 1.398058 22 C 5.971207 4.407103 3.771542 2.452596 2.418343 23 C 6.316205 5.201831 4.266685 1.434734 2.794160 24 C 5.532150 4.934319 3.760145 2.454336 2.417466 25 C 4.150496 3.753981 2.484052 3.720401 1.397427 26 C 3.861541 6.242019 5.752601 10.273842 6.754906 27 C 4.881547 7.248049 6.571908 10.538580 7.387237 28 C 6.132543 8.535264 7.922261 11.879692 8.767546 29 C 6.571694 8.977652 8.550319 12.907525 9.545222 30 C 5.856558 8.192248 7.943588 12.701079 9.071566 31 C 4.511907 6.830057 6.585586 11.449017 7.735178 32 H 6.709051 7.883796 6.942013 8.598728 6.969260 33 H 5.715751 7.639220 7.176579 11.126216 7.995067 34 H 2.505752 4.245337 3.222660 7.079235 3.802431 35 H 2.120464 4.264723 4.329309 9.791456 5.697382 36 H 3.491116 1.079134 2.201894 6.600849 2.930585 37 H 4.823674 2.746499 2.724153 4.583369 2.156623 38 H 6.860804 5.074183 4.646203 2.668934 3.401959 39 H 6.173034 5.871995 4.629504 2.672231 3.400693 40 H 3.766164 4.018009 2.680114 4.594722 2.145601 41 H 4.912450 7.163934 6.314214 9.796482 6.944122 42 H 7.637106 10.045034 9.628286 13.928360 10.617674 43 H 6.489939 8.735823 8.628831 13.577854 9.831392 44 H 3.388922 5.144893 4.978823 9.790299 6.073043 45 H 2.551563 3.920298 3.492246 8.027992 4.408109 46 H 2.761866 4.796800 4.202101 8.595804 5.104352 47 H 2.690845 4.480811 4.406048 9.456852 5.600163 48 H 3.434308 5.704132 5.410907 10.254983 6.538410 21 22 23 24 25 21 C 0.000000 22 C 1.383488 0.000000 23 C 2.406337 1.397496 0.000000 24 C 2.780695 2.417894 1.396667 0.000000 25 C 2.407913 2.782536 2.407452 1.384410 0.000000 26 C 8.019534 9.056026 9.010658 7.906838 6.701425 27 C 8.710641 9.615845 9.373497 8.157627 7.076385 28 C 10.091501 10.999090 10.737255 9.503237 8.444394 29 C 10.829679 11.836299 11.702707 10.526069 9.386897 30 C 10.289540 11.394404 11.422455 10.340627 9.114534 31 C 8.930892 10.057978 10.142867 9.109574 7.852769 32 H 7.749563 8.152624 7.828513 7.046133 6.584277 33 H 9.020666 9.953195 9.971840 9.051786 8.021422 34 H 5.125768 6.001469 5.830550 4.707409 3.532895 35 H 6.794599 8.060777 8.386999 7.530322 6.158602 36 H 2.929848 4.248332 5.263296 5.269931 4.273344 37 H 1.084302 2.132822 3.384504 3.864727 3.394564 38 H 2.146722 1.083871 2.151709 3.398603 3.866365 39 H 3.864561 3.398820 2.151053 1.083882 2.146608 40 H 3.387738 3.865439 3.390608 2.142909 1.082924 41 H 8.287157 9.077904 8.702717 7.433043 6.453060 42 H 11.907966 12.903993 12.743116 11.547255 10.429480 43 H 11.000049 12.157140 12.270654 11.237479 9.979165 44 H 7.031598 8.173834 8.474402 7.697995 6.476095 45 H 5.349219 6.435166 6.719429 5.996148 4.816251 46 H 6.457482 7.444589 7.324248 6.168452 4.938495 47 H 6.796045 7.952571 8.106921 7.141322 5.828731 48 H 7.839819 8.942026 8.942740 7.831782 6.550249 26 27 28 29 30 26 C 0.000000 27 C 1.391500 0.000000 28 C 2.401596 1.384204 0.000000 29 C 2.819024 2.426254 1.383716 0.000000 30 C 2.439830 2.785396 2.380325 1.389161 0.000000 31 C 1.392010 2.375708 2.716007 2.388264 1.381738 32 H 5.610919 5.565149 6.393621 7.183013 7.219151 33 H 3.042752 3.466708 3.852250 3.895684 3.512427 34 H 3.200676 3.615358 4.999171 5.878826 5.635958 35 H 2.748369 4.026630 4.977639 5.028540 4.074114 36 H 7.296477 8.323230 9.605015 10.016800 9.187255 37 H 8.320134 9.150135 10.514323 11.137022 10.473123 38 H 10.033175 10.637721 12.021307 12.827460 12.339290 39 H 8.129794 8.196920 9.492742 10.610194 10.566042 40 H 5.882913 6.142761 7.491873 8.486175 8.306250 41 H 2.144367 1.081199 2.145026 3.400277 3.866452 42 H 3.901639 3.398305 2.140400 1.082984 2.165455 43 H 3.404182 3.867985 3.379514 2.166301 1.083307 44 H 2.716254 3.950733 4.873761 4.923204 3.996355 45 H 3.453906 4.477256 5.691390 6.105015 5.400550 46 H 3.319633 3.663732 4.763767 5.475655 5.252375 47 H 4.012992 4.735684 5.661607 5.993424 5.440326 48 H 2.672799 3.195709 3.950235 4.277215 3.897110 31 32 33 34 35 31 C 0.000000 32 H 6.483515 0.000000 33 H 3.057575 4.158274 0.000000 34 H 4.434137 4.814480 4.817278 0.000000 35 H 2.805628 7.113634 4.799455 3.531324 0.000000 36 H 7.828622 8.693871 8.579837 5.281766 5.211915 37 H 9.095109 8.249154 9.230301 5.663592 6.806773 38 H 10.989176 8.919416 10.804736 7.026678 8.930786 39 H 9.408920 7.056686 9.295706 4.979531 8.067581 40 H 7.100308 6.209864 7.414614 2.736310 5.613550 41 H 3.363467 5.186062 4.005210 3.177764 4.515996 42 H 3.384163 7.960677 4.658166 6.930566 6.036767 43 H 2.129972 8.020860 4.066064 6.552387 4.538975 44 H 2.769879 5.161900 2.731035 3.613320 2.596864 45 H 4.082292 4.579123 3.808925 2.518377 3.044153 46 H 4.257068 7.273392 6.134851 2.689210 3.057140 47 H 4.448254 8.510767 6.798282 3.945997 2.526039 48 H 3.099048 7.810866 5.670057 3.788967 2.475750 36 37 38 39 40 36 H 0.000000 37 H 2.316740 0.000000 38 H 4.714162 2.460125 0.000000 39 H 6.282447 4.948542 4.291532 0.000000 40 H 4.739783 4.288345 4.949277 2.474868 0.000000 41 H 8.239484 8.838559 10.122343 7.367920 5.472404 42 H 11.080118 12.219897 13.899586 11.591298 9.509663 43 H 9.681041 11.098143 13.069019 11.517356 9.215272 44 H 6.042879 7.052944 8.983123 8.205918 6.032064 45 H 4.831115 5.465894 7.259144 6.561084 4.500007 46 H 5.805984 6.889615 8.470483 6.395237 4.056493 47 H 5.370603 6.978967 8.883633 7.560198 5.167145 48 H 6.700193 8.116044 9.932056 8.098075 5.710407 41 42 43 44 45 41 H 0.000000 42 H 4.279977 0.000000 43 H 4.949123 2.532337 0.000000 44 H 4.441640 5.919724 4.469634 0.000000 45 H 4.560251 7.160397 6.041488 1.774020 0.000000 46 H 3.499670 6.436974 6.087708 4.752752 4.375429 47 H 4.900766 6.914266 6.022359 4.939671 4.826538 48 H 3.547531 5.178801 4.598775 4.434840 4.737114 46 47 48 46 H 0.000000 47 H 1.776637 0.000000 48 H 1.771026 1.771521 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338065 0.0735341 0.0655818 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1175394678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0764330620 Hartrees. 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-44707.chk" B after Tr= -0.000477 0.000114 -0.000116 Rot= 1.000000 -0.000003 -0.000004 0.000012 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827037 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000574 -0.000006045 -0.000004265 2 9 -0.000000062 0.000001279 0.000006311 3 9 0.000004112 0.000000055 -0.000001370 4 8 -0.000010547 0.000005366 0.000006901 5 7 0.000023954 0.000009300 -0.000012310 6 7 -0.000011008 -0.000000205 0.000026901 7 7 -0.000008510 -0.000001607 0.000005691 8 7 -0.000004881 -0.000013099 -0.000003588 9 7 0.000000027 0.000002019 0.000000090 10 6 0.000006618 0.000002002 -0.000011690 11 6 -0.000006744 0.000011303 -0.000007947 12 6 0.000004055 -0.000012918 0.000001330 13 6 0.000007263 -0.000012408 0.000004262 14 6 0.000000502 0.000000680 0.000000623 15 6 0.000006814 0.000006567 0.000000128 16 6 0.000001517 0.000013906 0.000014941 17 6 0.000000823 0.000004098 0.000008419 18 6 0.000002607 0.000008660 -0.000013933 19 6 -0.000015569 0.000005181 -0.000012602 20 6 -0.000004002 -0.000000598 0.000004709 21 6 -0.000000420 0.000002556 0.000006475 22 6 0.000009454 -0.000007534 -0.000004417 23 6 0.000004708 -0.000000835 0.000002808 24 6 0.000005031 0.000001291 0.000017583 25 6 0.000001293 -0.000004313 -0.000002064 26 6 -0.000004869 0.000000408 0.000006952 27 6 0.000011314 0.000002976 -0.000006650 28 6 -0.000003433 -0.000002934 -0.000002602 29 6 0.000006788 0.000000829 -0.000003729 30 6 -0.000004246 0.000005229 0.000002487 31 6 -0.000015643 -0.000008445 -0.000010813 32 1 0.000001366 -0.000004961 -0.000001672 33 1 0.000002493 0.000000271 0.000001585 34 1 -0.000000304 -0.000001684 -0.000000085 35 1 -0.000000410 -0.000004920 0.000000608 36 1 -0.000000201 -0.000003547 -0.000002692 37 1 -0.000000398 0.000000036 -0.000002838 38 1 -0.000000716 0.000000999 -0.000003179 39 1 -0.000002269 -0.000000105 -0.000000351 40 1 -0.000000514 0.000002110 -0.000005668 41 1 -0.000000379 -0.000001372 -0.000001341 42 1 0.000000830 0.000000938 0.000000664 43 1 0.000002257 -0.000000929 0.000001786 44 1 0.000000052 0.000003479 -0.000000670 45 1 -0.000008068 -0.000003184 0.000001536 46 1 -0.000000686 -0.000001737 -0.000001968 47 1 0.000000135 0.000001393 0.000000178 48 1 0.000000438 0.000000450 -0.000004526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026901 RMS 0.000006543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021036 RMS 0.000004115 Search for a local minimum. Step number 96 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 DE= 1.44D-08 DEPred=-1.82D-10 R=-7.91D+01 Trust test=-7.91D+01 RLast= 1.20D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00000 0.00000 0.00095 0.00272 0.00307 Eigenvalues --- 0.00419 0.00597 0.00853 0.01157 0.01210 Eigenvalues --- 0.01489 0.01584 0.01793 0.01814 0.01917 Eigenvalues --- 0.01972 0.02085 0.02101 0.02150 0.02177 Eigenvalues --- 0.02181 0.02199 0.02213 0.02236 0.02254 Eigenvalues --- 0.02277 0.02316 0.02376 0.02396 0.02476 Eigenvalues --- 0.02701 0.03107 0.03170 0.04017 0.04398 Eigenvalues --- 0.04768 0.04941 0.05044 0.05161 0.05285 Eigenvalues --- 0.05516 0.05603 0.05748 0.06120 0.06573 Eigenvalues --- 0.07486 0.07605 0.08053 0.09037 0.11001 Eigenvalues --- 0.11263 0.13014 0.14274 0.14556 0.15033 Eigenvalues --- 0.15198 0.15344 0.15579 0.15881 0.15926 Eigenvalues --- 0.15956 0.15991 0.16028 0.16077 0.16344 Eigenvalues --- 0.17271 0.18339 0.19255 0.19802 0.20495 Eigenvalues --- 0.20860 0.21471 0.22052 0.22400 0.22676 Eigenvalues --- 0.22920 0.23331 0.23537 0.23862 0.24076 Eigenvalues --- 0.24804 0.24928 0.25063 0.25170 0.25504 Eigenvalues --- 0.26694 0.27862 0.28119 0.28933 0.30310 Eigenvalues --- 0.32150 0.32747 0.33772 0.33969 0.34449 Eigenvalues --- 0.34575 0.34882 0.35118 0.35141 0.35383 Eigenvalues --- 0.35476 0.35551 0.35599 0.35615 0.35833 Eigenvalues --- 0.35916 0.35988 0.36162 0.36488 0.37281 Eigenvalues --- 0.38099 0.38636 0.39353 0.41266 0.41979 Eigenvalues --- 0.42734 0.43294 0.44239 0.44695 0.45015 Eigenvalues --- 0.45495 0.45626 0.47086 0.47458 0.47757 Eigenvalues --- 0.48372 0.48909 0.50080 0.51110 0.51347 Eigenvalues --- 0.51537 0.51940 0.54000 0.55514 0.56521 Eigenvalues --- 0.62954 0.63688 1.28383 Eigenvalue 1 is 4.71D-08 Eigenvector: D15 D16 D76 D14 D75 1 0.33589 0.32929 -0.30538 0.30182 -0.28479 D74 D13 D73 D12 D9 1 -0.26559 0.24723 -0.24500 0.19326 -0.14755 Eigenvalue 2 is 6.92D-07 Eigenvector: D65 D63 D67 D66 D64 1 0.37600 0.36927 0.36247 0.26927 0.26254 D68 D14 D16 D15 D13 1 0.25574 -0.20007 -0.18090 -0.17978 -0.15451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.93597844D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.06629 2.12317 -1.05687 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00054970 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28313 -0.00000 -0.00002 0.00006 0.00004 3.28316 R2 3.25235 -0.00000 0.00000 0.00002 0.00003 3.25238 R3 2.56799 0.00000 0.00000 -0.00000 0.00000 2.56799 R4 2.53436 0.00000 0.00001 -0.00000 0.00001 2.53436 R5 2.65099 -0.00001 -0.00004 0.00004 -0.00000 2.65098 R6 1.84004 0.00000 0.00000 0.00001 0.00001 1.84005 R7 2.55413 0.00001 0.00000 0.00004 0.00004 2.55417 R8 2.54570 0.00000 0.00000 -0.00002 -0.00001 2.54569 R9 2.72662 0.00002 0.00004 0.00000 0.00004 2.72667 R10 2.48934 0.00001 0.00003 -0.00001 0.00002 2.48936 R11 2.56828 0.00000 -0.00001 0.00001 -0.00000 2.56827 R12 2.48546 -0.00000 -0.00000 -0.00001 -0.00001 2.48545 R13 2.45421 -0.00001 -0.00000 -0.00002 -0.00002 2.45419 R14 2.60924 -0.00001 -0.00002 -0.00002 -0.00004 2.60920 R15 2.18567 -0.00000 0.00000 0.00001 0.00001 2.18568 R16 2.04181 0.00000 0.00000 -0.00001 -0.00001 2.04180 R17 2.04206 -0.00000 -0.00001 0.00001 -0.00000 2.04206 R18 2.93057 0.00000 0.00003 0.00000 0.00003 2.93060 R19 2.06056 0.00000 0.00001 0.00002 0.00002 2.06059 R20 2.05880 0.00000 0.00002 -0.00001 0.00001 2.05880 R21 2.95058 -0.00001 -0.00001 -0.00004 -0.00005 2.95053 R22 2.87826 0.00001 0.00002 0.00002 0.00004 2.87830 R23 2.89798 -0.00000 -0.00000 0.00001 0.00001 2.89799 R24 2.84359 -0.00000 -0.00000 0.00002 0.00002 2.84361 R25 2.06387 -0.00000 -0.00002 0.00001 -0.00001 2.06386 R26 2.06136 -0.00000 -0.00001 0.00001 0.00001 2.06137 R27 2.06391 -0.00000 -0.00000 0.00000 -0.00000 2.06391 R28 2.06257 0.00000 0.00001 -0.00001 0.00001 2.06258 R29 2.57710 0.00000 0.00000 -0.00000 -0.00000 2.57710 R30 2.03927 -0.00000 -0.00000 -0.00001 -0.00001 2.03926 R31 2.78286 -0.00000 0.00001 -0.00002 -0.00001 2.78284 R32 2.71125 -0.00002 -0.00005 -0.00002 -0.00007 2.71118 R33 2.64195 -0.00000 -0.00000 -0.00000 -0.00000 2.64195 R34 2.64075 0.00000 0.00001 -0.00000 0.00001 2.64076 R35 2.61441 -0.00000 -0.00000 -0.00001 -0.00001 2.61440 R36 2.04903 -0.00000 -0.00000 -0.00001 -0.00001 2.04902 R37 2.64088 -0.00001 -0.00002 -0.00001 -0.00003 2.64085 R38 2.04822 -0.00000 -0.00001 -0.00001 -0.00001 2.04821 R39 2.63932 -0.00001 -0.00002 -0.00001 -0.00003 2.63929 R40 2.61616 0.00000 0.00001 -0.00000 0.00001 2.61617 R41 2.04824 -0.00000 -0.00000 -0.00000 -0.00001 2.04823 R42 2.04643 0.00001 0.00001 -0.00000 0.00001 2.04644 R43 2.62955 0.00001 0.00002 0.00001 0.00004 2.62959 R44 2.63052 0.00001 0.00002 -0.00000 0.00001 2.63053 R45 2.61577 0.00000 0.00001 -0.00001 0.00001 2.61577 R46 2.04317 -0.00000 0.00001 -0.00000 0.00000 2.04317 R47 2.61484 0.00000 -0.00000 -0.00001 -0.00001 2.61484 R48 2.62513 0.00001 0.00002 -0.00000 0.00002 2.62515 R49 2.04654 -0.00000 -0.00000 -0.00001 -0.00001 2.04654 R50 2.61111 0.00000 -0.00000 0.00001 0.00001 2.61111 R51 2.04715 -0.00000 -0.00001 -0.00000 -0.00001 2.04714 A1 1.55984 -0.00000 0.00001 -0.00003 -0.00002 1.55981 A2 1.87129 0.00000 -0.00001 -0.00002 -0.00003 1.87126 A3 1.91136 0.00001 0.00003 -0.00002 0.00002 1.91138 A4 2.10250 -0.00001 -0.00000 -0.00001 -0.00001 2.10249 A5 2.26617 -0.00000 -0.00003 0.00004 0.00001 2.26618 A6 1.78738 -0.00001 -0.00003 -0.00000 -0.00003 1.78735 A7 1.78765 0.00001 0.00002 -0.00001 0.00001 1.78766 A8 1.96261 -0.00000 -0.00001 0.00002 0.00001 1.96262 A9 2.00995 0.00000 0.00000 0.00001 0.00001 2.00995 A10 2.12367 -0.00000 -0.00001 -0.00001 -0.00002 2.12365 A11 2.14955 0.00000 0.00001 -0.00000 0.00001 2.14956 A12 1.92838 -0.00001 -0.00003 0.00003 -0.00000 1.92837 A13 2.14300 0.00001 0.00002 -0.00002 -0.00000 2.14300 A14 2.21180 0.00000 0.00001 -0.00001 0.00000 2.21181 A15 1.95291 0.00001 0.00000 -0.00001 -0.00001 1.95290 A16 1.91096 -0.00000 -0.00002 -0.00004 -0.00006 1.91090 A17 1.85393 0.00000 0.00007 0.00000 0.00007 1.85400 A18 1.92479 -0.00000 -0.00001 0.00002 0.00001 1.92480 A19 1.91805 -0.00000 0.00000 0.00002 0.00002 1.91807 A20 1.90139 -0.00000 -0.00005 0.00002 -0.00003 1.90136 A21 1.91808 -0.00000 -0.00001 0.00002 0.00001 1.91809 A22 1.92543 -0.00000 -0.00001 -0.00005 -0.00006 1.92537 A23 1.86597 0.00001 0.00004 0.00002 0.00006 1.86603 A24 1.91938 0.00001 0.00002 0.00003 0.00006 1.91944 A25 1.90640 0.00000 -0.00004 -0.00000 -0.00005 1.90635 A26 1.92785 -0.00001 -0.00000 -0.00002 -0.00002 1.92782 A27 1.93843 -0.00001 -0.00006 -0.00001 -0.00006 1.93836 A28 1.92829 -0.00000 -0.00001 0.00005 0.00004 1.92832 A29 1.88518 0.00001 0.00006 0.00001 0.00007 1.88525 A30 1.91045 0.00001 0.00009 -0.00007 0.00002 1.91047 A31 1.90819 -0.00000 -0.00005 0.00001 -0.00004 1.90815 A32 1.89250 -0.00000 -0.00004 0.00001 -0.00003 1.89248 A33 1.91395 0.00000 0.00005 -0.00003 0.00002 1.91396 A34 1.93147 -0.00000 -0.00002 0.00001 -0.00001 1.93145 A35 1.93000 0.00000 -0.00001 0.00002 0.00002 1.93001 A36 1.90150 -0.00000 0.00000 0.00000 0.00000 1.90150 A37 1.89358 -0.00000 -0.00001 0.00000 -0.00001 1.89357 A38 1.89264 0.00000 -0.00002 0.00000 -0.00001 1.89263 A39 1.98376 0.00000 0.00000 -0.00000 0.00000 1.98376 A40 2.13779 0.00000 0.00002 -0.00003 -0.00001 2.13778 A41 2.16150 -0.00001 -0.00002 0.00003 0.00001 2.16151 A42 1.92863 -0.00000 -0.00002 0.00002 0.00000 1.92863 A43 2.11513 0.00000 0.00001 -0.00001 -0.00000 2.11513 A44 2.23917 0.00000 0.00001 -0.00001 -0.00000 2.23917 A45 1.98986 0.00000 0.00002 -0.00001 0.00001 1.98987 A46 2.08301 0.00000 0.00001 -0.00001 0.00001 2.08302 A47 2.21025 -0.00000 -0.00003 0.00002 -0.00001 2.21024 A48 2.11538 -0.00000 -0.00002 0.00001 -0.00001 2.11537 A49 2.09193 0.00000 0.00001 -0.00000 0.00001 2.09194 A50 2.07587 0.00000 0.00001 -0.00001 -0.00000 2.07587 A51 2.10806 -0.00000 -0.00001 0.00000 -0.00001 2.10805 A52 2.09624 -0.00000 -0.00002 0.00000 -0.00001 2.09622 A53 2.07871 0.00000 0.00003 -0.00000 0.00002 2.07873 A54 2.09141 0.00000 0.00001 0.00000 0.00001 2.09142 A55 2.10214 -0.00000 -0.00001 -0.00000 -0.00002 2.10213 A56 2.08959 0.00000 0.00001 -0.00000 0.00001 2.08959 A57 2.09403 -0.00000 -0.00002 -0.00001 -0.00002 2.09401 A58 2.09750 -0.00000 0.00001 0.00001 0.00002 2.09752 A59 2.09165 0.00000 0.00001 -0.00000 0.00001 2.09166 A60 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A61 2.08972 0.00000 0.00001 0.00001 0.00002 2.08974 A62 2.10056 -0.00000 -0.00001 -0.00001 -0.00002 2.10054 A63 2.10641 -0.00000 -0.00001 0.00000 -0.00001 2.10641 A64 2.08100 -0.00000 -0.00001 0.00001 -0.00000 2.08100 A65 2.09575 0.00000 0.00003 -0.00001 0.00001 2.09577 A66 2.10506 0.00001 0.00003 0.00001 0.00003 2.10509 A67 2.13236 -0.00001 -0.00002 -0.00001 -0.00003 2.13233 A68 2.04531 -0.00000 -0.00001 -0.00000 -0.00001 2.04530 A69 2.09118 -0.00000 0.00000 0.00000 0.00001 2.09118 A70 2.09001 0.00000 0.00001 -0.00002 -0.00001 2.09000 A71 2.10194 -0.00000 -0.00001 0.00002 0.00000 2.10195 A72 2.07174 -0.00000 -0.00000 0.00000 0.00000 2.07174 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-0.00013 -0.00010 -0.96115 D7 -3.05792 0.00000 0.00002 -0.00009 -0.00007 -3.05799 D8 0.00907 -0.00001 -0.00009 -0.00005 -0.00014 0.00893 D9 3.07349 -0.00001 -0.00015 0.00013 -0.00001 3.07348 D10 -0.01118 0.00000 0.00004 0.00008 0.00012 -0.01107 D11 3.13151 0.00000 0.00005 -0.00008 -0.00003 3.13148 D12 -3.06612 0.00000 0.00010 -0.00013 -0.00003 -3.06614 D13 0.07658 0.00000 0.00011 -0.00028 -0.00017 0.07640 D14 -1.59045 -0.00000 -0.00011 -0.00022 -0.00033 -1.59079 D15 2.55324 -0.00000 -0.00009 -0.00020 -0.00029 2.55295 D16 0.50267 -0.00000 -0.00007 -0.00020 -0.00027 0.50240 D17 1.45635 0.00000 -0.00018 0.00000 -0.00017 1.45618 D18 -0.68314 0.00000 -0.00016 0.00002 -0.00013 -0.68327 D19 -2.73371 0.00000 -0.00013 0.00002 -0.00011 -2.73382 D20 -0.00440 0.00001 0.00011 0.00001 0.00013 -0.00428 D21 3.13059 0.00001 0.00014 0.00001 0.00015 3.13074 D22 -0.00201 -0.00001 -0.00009 0.00003 -0.00006 -0.00207 D23 -3.13689 -0.00000 -0.00012 0.00003 -0.00008 -3.13697 D24 0.00781 0.00000 0.00003 -0.00006 -0.00004 0.00777 D25 -3.13494 0.00000 0.00002 0.00010 0.00012 -3.13482 D26 -0.00621 -0.00001 -0.00016 0.00009 -0.00007 -0.00629 D27 -3.13025 -0.00000 -0.00009 0.00006 -0.00003 -3.13028 D28 0.01267 0.00000 0.00011 -0.00005 0.00005 0.01272 D29 -3.14003 0.00000 0.00014 -0.00001 0.00013 -3.13990 D30 0.88851 0.00000 -0.00025 0.00004 -0.00021 0.88830 D31 3.01140 0.00000 -0.00025 0.00002 -0.00024 3.01116 D32 -1.15343 -0.00000 -0.00027 0.00001 -0.00026 -1.15369 D33 3.02010 0.00000 -0.00028 -0.00001 -0.00029 3.01981 D34 -1.14020 0.00000 -0.00028 -0.00004 -0.00032 -1.14052 D35 0.97816 -0.00001 -0.00030 -0.00004 -0.00034 0.97782 D36 -1.16663 -0.00000 -0.00034 0.00003 -0.00031 -1.16694 D37 0.95625 -0.00000 -0.00034 0.00001 -0.00034 0.95591 D38 3.07461 -0.00001 -0.00036 0.00000 -0.00036 3.07425 D39 -1.01734 -0.00001 -0.00008 0.00003 -0.00005 -1.01739 D40 1.10613 -0.00000 -0.00001 -0.00003 -0.00004 1.10609 D41 -3.10971 -0.00000 -0.00003 0.00002 -0.00001 -3.10973 D42 -3.13583 -0.00000 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3.13756 D97 -0.00043 0.00000 0.00006 -0.00004 0.00003 -0.00040 D98 -3.13677 -0.00000 -0.00000 -0.00000 -0.00001 -3.13678 D99 3.13962 0.00000 0.00002 -0.00002 -0.00000 3.13961 D100 0.00327 -0.00000 -0.00005 0.00001 -0.00003 0.00324 D101 -3.11110 0.00000 0.00009 -0.00002 0.00008 -3.11102 D102 0.01915 0.00000 0.00012 0.00003 0.00015 0.01930 D103 -0.00137 0.00000 0.00006 -0.00003 0.00003 -0.00134 D104 3.12888 0.00000 0.00008 0.00002 0.00011 3.12898 D105 -0.02429 0.00000 -0.00000 0.00001 0.00001 -0.02428 D106 3.10862 -0.00000 -0.00019 0.00001 -0.00017 3.10844 D107 -3.13349 0.00000 0.00003 0.00002 0.00005 -3.13343 D108 -0.00058 -0.00000 -0.00015 0.00003 -0.00013 -0.00070 D109 -3.14078 -0.00000 -0.00002 0.00005 0.00003 -3.14074 D110 0.00240 0.00000 0.00006 0.00000 0.00007 0.00247 D111 0.01225 -0.00000 -0.00005 0.00000 -0.00004 0.01220 D112 -3.12776 0.00000 0.00004 -0.00005 -0.00001 -3.12777 D113 -3.14141 -0.00000 -0.00001 -0.00002 -0.00004 -3.14145 D114 -0.00175 0.00000 -0.00003 -0.00002 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Maximum Force 0.000021 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002797 0.000006 NO RMS Displacement 0.000550 0.000004 NO Predicted change in Energy=-1.443754D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003841 7.876109 6.630925 2 9 0 -2.037001 10.799093 2.860157 3 9 0 2.341855 9.517107 -0.057666 4 8 0 1.068379 8.393869 4.422349 5 7 0 1.132665 11.115990 5.112547 6 7 0 2.111713 10.809751 5.992624 7 7 0 2.806562 12.409845 4.556764 8 7 0 -0.505599 7.375476 6.475051 9 7 0 3.790073 4.383099 12.017910 10 6 0 3.088174 11.611663 5.620098 11 6 0 1.571901 12.064660 4.262942 12 6 0 -0.112437 10.386889 5.120483 13 6 0 -0.073907 9.166329 4.164582 14 6 0 -1.363318 8.304975 4.347098 15 6 0 -1.347245 7.085108 3.417883 16 6 0 -1.492551 7.846305 5.774427 17 6 0 -2.215765 7.206056 8.006463 18 6 0 -0.890241 7.012915 7.750594 19 6 0 3.003344 4.832159 11.298778 20 6 0 0.112378 6.461150 8.677368 21 6 0 -0.129464 6.399172 10.052953 22 6 0 0.812213 5.864539 10.914021 23 6 0 2.024303 5.386663 10.408634 24 6 0 2.280320 5.453861 9.037295 25 6 0 1.330454 5.987186 8.182937 26 6 0 0.038714 9.658140 2.727443 27 6 0 1.154899 9.346378 1.957208 28 6 0 1.256991 9.832233 0.665097 29 6 0 0.283069 10.631593 0.093118 30 6 0 -0.835697 10.950999 0.852154 31 6 0 -0.934611 10.461891 2.140642 32 1 0 4.037347 11.627622 6.136084 33 1 0 0.962667 12.461858 3.463698 34 1 0 0.964530 8.014116 5.312921 35 1 0 -2.224929 8.931441 4.106370 36 1 0 -2.763656 6.974878 8.906956 37 1 0 -1.055189 6.789810 10.460550 38 1 0 0.620193 5.821880 11.979886 39 1 0 3.222544 5.086138 8.647697 40 1 0 1.524358 6.036490 7.118650 41 1 0 1.941840 8.734566 2.376024 42 1 0 0.407069 10.991592 -0.920723 43 1 0 -1.632927 11.572483 0.462635 44 1 0 -0.927892 11.056620 4.845705 45 1 0 -0.261576 10.050256 6.145854 46 1 0 -0.449624 6.493846 3.603875 47 1 0 -2.225859 6.459153 3.588358 48 1 0 -1.344587 7.399056 2.372542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867988 0.000000 3 F 8.718176 5.415862 0.000000 4 O 4.661423 4.227166 4.791027 0.000000 5 N 5.469276 3.901342 5.545239 2.808995 0.000000 6 N 5.931490 5.198489 6.191115 3.064441 1.351611 7 N 7.656219 5.378949 5.465972 4.378060 2.187438 8 N 2.552674 5.209012 7.441167 2.779950 4.304855 9 N 9.347620 12.608894 13.201322 9.010352 10.003883 10 C 7.217256 5.877496 6.097636 3.983513 2.080220 11 C 6.639934 4.073529 5.074496 3.708592 1.347120 12 C 4.116512 2.997153 5.795972 2.419473 1.442890 13 C 4.041291 2.867260 4.877123 1.402838 2.481055 14 C 2.844488 2.980850 5.882135 2.434485 3.836360 15 C 3.700491 3.818443 5.621701 2.925243 5.026913 16 C 1.737376 4.184298 7.176877 2.947254 4.245078 17 C 1.721086 6.279039 9.546886 5.004236 5.905448 18 C 2.542847 6.290197 8.813986 4.101274 5.280783 19 C 8.193947 11.498683 12.302647 7.982177 9.014180 20 C 3.987588 7.568191 9.518942 4.770171 5.951174 21 C 4.706768 8.644901 10.865245 6.092401 6.946147 22 C 6.078946 9.865726 11.664431 6.971724 7.831827 23 C 6.763924 10.137460 11.256325 6.767030 7.852945 24 C 6.291285 9.239470 9.961529 5.604478 6.984302 25 C 4.976232 7.926297 9.021685 4.472452 5.980890 26 C 5.260224 2.372336 3.616791 2.351871 3.001796 27 C 6.426542 3.621315 2.344724 2.644178 3.617760 28 C 7.587637 4.074738 1.341126 4.027581 4.630692 29 C 7.819169 3.614871 2.345936 4.936230 5.113818 30 C 6.895650 2.344841 3.602868 4.786513 4.696022 31 C 5.579483 1.358923 4.057142 3.673537 3.678817 32 H 7.993563 6.950960 6.759549 4.712623 3.121949 33 H 6.840586 3.482392 4.793091 4.180757 2.135174 34 H 4.183796 4.772979 5.744494 0.973712 3.112883 35 H 2.844962 2.253107 6.207875 3.351821 4.130144 36 H 2.459720 7.191414 10.625141 6.067103 6.835764 37 H 4.432078 8.648946 11.384679 6.598668 7.218287 38 H 6.779739 10.723935 12.709110 7.995772 8.686229 39 H 7.114715 9.684848 9.807774 5.782307 7.295478 40 H 4.911889 7.314398 8.017637 3.610428 5.475326 41 H 6.580342 4.508639 2.587514 2.250878 3.716787 42 H 8.852566 4.506172 2.581157 5.977785 6.078019 43 H 7.320546 2.551376 4.504906 5.751520 5.429417 44 H 4.196693 2.288851 6.091337 3.354784 2.078611 45 H 3.533019 3.809027 6.748760 2.735483 2.036522 46 H 4.194962 4.648444 5.508116 2.565993 5.113115 47 H 3.445321 4.404659 6.596103 3.910329 5.940452 48 H 4.595055 3.503921 4.897132 3.318699 5.240230 6 7 8 9 10 6 N 0.000000 7 N 2.259382 0.000000 8 N 4.344802 6.324168 0.000000 9 N 8.967877 11.002937 7.624329 0.000000 10 C 1.317314 1.359072 5.620626 9.678677 0.000000 11 C 2.204086 1.315245 5.585507 11.138501 2.084746 12 C 2.426167 3.595926 3.325364 9.942313 3.463178 13 C 3.289302 4.355605 2.954959 9.974186 4.254050 14 C 4.588845 5.855067 2.475447 10.038920 5.689508 15 C 5.697951 6.848648 3.184174 10.375614 6.709128 16 C 4.671225 6.386781 1.298703 8.881497 5.931677 17 C 5.980738 8.012715 2.301867 7.754411 7.296293 18 C 5.149578 7.279680 1.380728 6.857933 6.443236 19 C 8.042505 10.144693 6.484557 1.156610 8.843997 20 C 5.487761 7.721721 2.463348 5.385439 6.688053 21 C 6.400184 8.657744 3.727738 4.825803 7.561314 22 C 7.096757 9.339869 4.870729 3.504410 8.138492 23 C 6.994189 9.175042 5.082210 2.591303 7.925436 24 C 6.163117 8.290826 4.244884 3.508554 7.088610 25 C 5.353968 7.521873 2.866237 4.830097 6.425922 26 C 4.035460 4.310368 4.421697 11.323053 4.634966 27 C 4.397901 4.344020 5.201213 11.523715 4.720787 28 C 5.483488 4.918366 6.549653 12.845075 5.574194 29 C 6.178985 5.427185 7.207869 13.911989 6.275083 30 C 5.927192 5.396148 6.671604 13.755332 6.210196 31 C 4.923297 4.860920 5.338269 12.523369 5.441635 32 H 2.097036 2.149640 6.231693 9.334888 1.080474 33 H 3.231909 2.144166 6.090595 12.101038 3.144945 34 H 3.097354 4.825690 1.979820 8.131719 4.188863 35 H 5.088464 6.133355 3.314781 10.929782 6.140361 36 H 6.853379 8.915736 3.342673 7.703682 8.157643 37 H 6.793494 9.019567 4.065618 5.629760 7.990476 38 H 7.934154 10.162885 5.829603 3.481332 8.947593 39 H 6.406489 8.399134 4.884722 3.489225 7.194921 40 H 4.939326 6.987629 2.515517 5.645345 5.981115 41 H 4.173134 4.360166 4.963780 10.738585 4.485063 42 H 7.122727 6.145882 8.282918 14.917276 7.096136 43 H 6.721969 6.096895 7.418550 14.649934 6.992121 44 H 3.258154 3.982568 4.047706 10.873620 4.127535 45 H 2.496560 4.184057 2.705987 9.111179 3.732993 46 H 5.558201 6.819808 3.004007 9.655375 6.540124 47 H 6.597176 7.853267 3.483093 10.562139 7.675629 48 H 6.056719 6.863735 4.187486 11.335512 6.924020 11 12 13 14 15 11 C 0.000000 12 C 2.527308 0.000000 13 C 3.334469 1.550805 0.000000 14 C 4.770517 2.548960 1.561354 0.000000 15 C 5.833651 3.914761 2.551555 1.533549 0.000000 16 C 5.428626 2.964275 2.519249 1.504775 2.480693 17 C 7.208772 4.782318 4.815628 3.914747 4.671619 18 C 6.614075 4.348122 4.261816 3.671105 4.357345 19 C 10.191227 8.873244 8.896699 8.913700 9.279651 20 C 7.281256 5.302207 5.264782 4.932404 5.493815 21 C 8.277478 6.342826 6.506394 6.140950 6.780683 22 C 9.124444 7.407544 7.565840 7.335743 7.895893 23 C 9.086796 7.585016 7.594508 7.532247 7.944977 24 C 8.185290 6.738062 6.562632 6.588088 6.884620 25 C 7.236045 5.551392 5.312848 5.228978 5.575056 26 C 3.240333 2.506105 1.523132 2.533779 3.003013 27 C 3.588782 3.563020 2.532762 3.624570 3.675274 28 C 4.245867 4.693980 3.802778 4.770291 4.680446 29 C 4.593714 5.048832 4.341803 5.120556 5.127333 30 C 4.320907 4.365770 3.838952 4.415253 4.667950 31 C 3.654535 3.092094 2.552573 3.115209 3.633769 32 H 3.126993 4.448772 5.181427 6.588447 7.550952 33 H 1.080613 2.864661 3.525087 4.844614 5.852114 34 H 4.228270 2.612842 1.929929 2.536984 3.130260 35 H 4.925190 2.758510 2.164592 1.092146 2.157148 36 H 8.140627 5.745273 5.875995 4.952011 5.669947 37 H 8.551958 6.507233 6.800733 6.305947 7.054903 38 H 9.971423 8.272090 8.529132 8.267983 8.875498 39 H 8.405384 7.187580 6.900207 7.063016 7.227019 40 H 6.670545 5.059421 4.590954 4.600673 4.800144 41 H 3.845366 3.805559 2.729211 3.872176 3.824168 42 H 5.420211 6.093580 5.424320 6.172691 6.096042 43 H 4.995547 5.041138 4.682364 5.083144 5.380672 44 H 2.757666 1.090417 2.183213 2.830152 4.241160 45 H 3.311317 1.089472 2.177609 2.737767 4.172841 46 H 5.962793 4.191608 2.756396 2.160417 1.090829 47 H 6.804392 4.716043 3.505957 2.174102 1.092174 48 H 5.817850 4.242230 2.819449 2.172535 1.091470 16 17 18 19 20 16 C 0.000000 17 C 2.432065 0.000000 18 C 2.227679 1.363740 0.000000 19 C 7.734120 6.611644 5.701343 0.000000 20 C 3.594652 2.534808 1.472616 4.228840 0.000000 21 C 4.717837 3.031804 2.501263 3.717808 1.398057 22 C 5.971160 4.407064 3.771522 2.452531 2.418331 23 C 6.316169 5.201808 4.266666 1.434696 2.794148 24 C 5.532148 4.934328 3.760147 2.454299 2.417468 25 C 4.150494 3.753992 2.484054 3.720365 1.397431 26 C 3.861559 6.242071 5.752584 10.273603 6.754834 27 C 4.881636 7.248161 6.571984 10.538494 7.387282 28 C 6.132630 8.535368 7.922338 11.879633 8.767602 29 C 6.571753 8.977723 8.550347 12.907369 9.545213 30 C 5.856565 8.192272 7.943548 12.700803 9.071469 31 C 4.511871 6.830056 6.585512 11.448704 7.735044 32 H 6.708869 7.883525 6.941418 8.596563 6.968209 33 H 5.715846 7.639542 7.176471 11.124980 7.994614 34 H 2.505673 4.245280 3.222550 7.078991 3.802285 35 H 2.120450 4.264711 4.329261 9.791307 5.697312 36 H 3.491107 1.079127 2.201887 6.600784 2.930563 37 H 4.823610 2.746405 2.724123 4.583309 2.156611 38 H 6.860737 5.074121 4.646169 2.668869 3.401936 39 H 6.173032 5.872005 4.629499 2.672225 3.400687 40 H 3.766179 4.018036 2.680120 4.594702 2.145606 41 H 4.912555 7.164068 6.314331 9.796485 6.944227 42 H 7.637173 10.045107 9.628324 13.928226 10.617678 43 H 6.489934 8.735830 8.628766 13.577518 9.831259 44 H 3.389320 5.145469 4.979092 9.789826 6.073068 45 H 2.551599 3.920484 3.492256 8.027508 4.407958 46 H 2.761908 4.796798 4.202244 8.596262 5.104630 47 H 2.690879 4.480805 4.406216 9.457392 5.600480 48 H 3.434348 5.704144 5.411005 10.255299 6.538596 21 22 23 24 25 21 C 0.000000 22 C 1.383482 0.000000 23 C 2.406325 1.397478 0.000000 24 C 2.780690 2.417870 1.396650 0.000000 25 C 2.407915 2.782523 2.407444 1.384417 0.000000 26 C 8.019493 9.055924 9.010482 7.906643 6.701262 27 C 8.710723 9.615879 9.373463 8.157567 7.076347 28 C 10.091582 10.999130 10.737244 9.503213 8.444389 29 C 10.829677 11.836247 11.702610 10.525979 9.386837 30 C 10.289441 11.394245 11.422248 10.340436 9.114386 31 C 8.930768 10.057793 10.142624 9.109334 7.852568 32 H 7.748605 8.151276 7.826660 7.044111 6.582659 33 H 9.020378 9.952616 9.970838 9.050593 8.020466 34 H 5.125698 6.001350 5.830346 4.707141 3.532611 35 H 6.794499 8.060659 8.386892 7.530263 6.158554 36 H 2.929797 4.248293 5.263271 5.269932 4.273345 37 H 1.084297 2.132827 3.384493 3.864717 3.394558 38 H 2.146700 1.083864 2.151690 3.398574 3.866345 39 H 3.864552 3.398798 2.151046 1.083878 2.146600 40 H 3.387743 3.865431 3.390608 2.142927 1.082930 41 H 8.287316 9.078023 8.702764 7.433043 6.453072 42 H 11.907970 12.903951 12.743038 11.547193 10.429446 43 H 10.999898 12.156923 12.270396 11.237252 9.978990 44 H 7.031696 8.173746 8.474082 7.697595 6.475833 45 H 5.349140 6.434956 6.719051 5.995709 4.815891 46 H 6.457714 7.444896 7.324679 6.168972 4.938946 47 H 6.796283 7.952910 8.107422 7.141931 5.829260 48 H 7.839962 8.942224 8.943038 7.832156 6.550565 26 27 28 29 30 26 C 0.000000 27 C 1.391519 0.000000 28 C 2.401620 1.384208 0.000000 29 C 2.819040 2.426252 1.383712 0.000000 30 C 2.439833 2.785395 2.380330 1.389171 0.000000 31 C 1.392017 2.375724 2.716031 2.388284 1.381742 32 H 5.611306 5.565571 6.394177 7.183600 7.219715 33 H 3.042465 3.465931 3.851457 3.895194 3.512402 34 H 3.200726 3.615518 4.999335 5.878939 5.636003 35 H 2.748384 4.026699 4.977706 5.028595 4.074126 36 H 7.296545 8.323346 9.605120 10.016878 9.187295 37 H 8.320150 9.150265 10.514439 11.137050 10.473058 38 H 10.033081 10.637766 12.021352 12.827403 12.339121 39 H 8.129538 8.196795 9.492667 10.610062 10.565813 40 H 5.882702 6.142666 7.491829 8.486099 8.306096 41 H 2.144381 1.081201 2.145032 3.400278 3.866453 42 H 3.901652 3.398303 2.140398 1.082981 2.165458 43 H 3.404181 3.867979 3.379510 2.166301 1.083302 44 H 2.716083 3.950488 4.873430 4.922820 3.996010 45 H 3.453906 4.477342 5.691422 6.104933 5.400389 46 H 3.319543 3.663734 4.763800 5.475692 5.252355 47 H 4.012852 4.735635 5.661570 5.993386 5.440224 48 H 2.672628 3.195621 3.950181 4.277188 3.897031 31 32 33 34 35 31 C 0.000000 32 H 6.484045 0.000000 33 H 3.057778 4.158275 0.000000 34 H 4.434150 4.814274 4.816850 0.000000 35 H 2.805581 7.113735 4.799755 3.531274 0.000000 36 H 7.828645 8.693641 8.580297 5.281711 5.211909 37 H 9.095031 8.248597 9.230375 5.663592 6.806649 38 H 10.988987 8.918162 10.804262 7.026585 8.930641 39 H 9.408635 7.054298 9.294200 4.979198 8.067525 40 H 7.100089 6.208165 7.413470 2.735886 5.613530 41 H 3.363484 5.186422 4.004313 3.177979 4.516062 42 H 3.384175 7.961279 4.657630 6.930688 6.036828 43 H 2.129969 8.021413 4.066260 6.552406 4.538984 44 H 2.769677 5.161852 2.731089 3.613362 2.597174 45 H 4.082173 4.579183 3.809010 2.518527 3.044010 46 H 4.256952 7.273283 6.134443 2.689217 3.057135 47 H 4.448046 8.510683 6.798140 3.945961 2.525973 48 H 3.098842 7.810904 5.669745 3.788950 2.475755 36 37 38 39 40 36 H 0.000000 37 H 2.316627 0.000000 38 H 4.714100 2.460118 0.000000 39 H 6.282447 4.948529 4.291507 0.000000 40 H 4.739797 4.288339 4.949262 2.474872 0.000000 41 H 8.239616 8.838768 10.122483 7.367843 5.472331 42 H 11.080197 12.219924 13.899534 11.591201 9.509621 43 H 9.681068 11.098020 13.068782 11.517096 9.215107 44 H 6.043543 7.053252 8.983074 8.205359 6.031709 45 H 4.831360 5.465980 7.258968 6.560548 4.499579 46 H 5.805928 6.889724 8.470750 6.395827 4.057021 47 H 5.370539 6.979028 8.883911 7.560898 5.167759 48 H 6.700168 8.116083 9.932215 8.098508 5.710776 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949120 2.532330 0.000000 44 H 4.441466 5.919293 4.469283 0.000000 45 H 4.560449 7.160286 6.041254 1.774016 0.000000 46 H 3.499649 6.437051 6.087704 4.752871 4.375508 47 H 4.900711 6.914269 6.022280 4.939873 4.826511 48 H 3.547421 5.178823 4.598737 4.434856 4.737051 46 47 48 46 H 0.000000 47 H 1.776641 0.000000 48 H 1.771029 1.771515 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338027 0.0735414 0.0655821 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1302283771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0891217521 Hartrees. 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-44707.chk" B after Tr= 0.000456 -0.000191 0.000216 Rot= 1.000000 0.000006 0.000002 -0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000012937 -0.000006807 -0.000001065 2 9 -0.000000005 0.000000994 -0.000002183 3 9 0.000002100 0.000001074 0.000000581 4 8 -0.000002283 0.000013117 0.000001843 5 7 0.000009259 -0.000000987 0.000020372 6 7 -0.000007439 -0.000000449 -0.000008636 7 7 0.000002193 -0.000001931 0.000007085 8 7 0.000004304 -0.000006008 -0.000010514 9 7 -0.000006871 0.000002490 -0.000003407 10 6 -0.000003581 0.000001613 -0.000002403 11 6 -0.000006988 -0.000002064 -0.000014849 12 6 -0.000000196 0.000003061 -0.000008290 13 6 0.000007973 -0.000002004 -0.000000710 14 6 -0.000009036 -0.000009320 0.000000972 15 6 0.000003495 -0.000000602 0.000001525 16 6 -0.000008971 0.000014937 0.000001691 17 6 -0.000004581 0.000002795 -0.000002384 18 6 -0.000003576 0.000004852 0.000000507 19 6 0.000014035 -0.000006113 0.000005868 20 6 0.000002459 -0.000003733 0.000004104 21 6 -0.000001080 -0.000000287 -0.000000127 22 6 -0.000005505 0.000000424 -0.000000088 23 6 -0.000002217 0.000002131 -0.000001552 24 6 -0.000000145 0.000001899 -0.000003333 25 6 0.000001523 -0.000002095 0.000000913 26 6 0.000007465 -0.000003321 0.000002267 27 6 -0.000003842 -0.000002348 0.000004056 28 6 0.000000441 -0.000004232 0.000001516 29 6 -0.000002100 0.000002598 0.000002675 30 6 -0.000001545 -0.000000874 0.000001918 31 6 -0.000001125 0.000001074 -0.000003865 32 1 0.000002860 0.000000193 0.000001778 33 1 0.000001182 0.000002965 0.000003605 34 1 0.000001210 -0.000000446 -0.000002871 35 1 0.000000511 -0.000000052 0.000000396 36 1 -0.000002410 -0.000001800 0.000001888 37 1 -0.000001014 0.000002391 0.000000825 38 1 -0.000000838 -0.000000332 0.000002423 39 1 0.000000983 -0.000000213 0.000000352 40 1 0.000000250 0.000000963 -0.000001473 41 1 0.000001054 0.000001432 0.000000379 42 1 0.000000707 0.000000947 -0.000001583 43 1 -0.000001122 0.000000192 -0.000000204 44 1 0.000001413 -0.000007742 0.000001883 45 1 0.000002004 0.000000548 0.000000124 46 1 -0.000003452 0.000000780 -0.000001692 47 1 -0.000000534 -0.000000779 0.000000060 48 1 0.000000099 0.000001065 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020372 RMS 0.000004599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010229 RMS 0.000002688 Search for a local minimum. Step number 97 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 DE= -8.29D-09 DEPred=-1.44D-08 R= 5.74D-01 Trust test= 5.74D-01 RLast= 1.51D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00000 0.00000 0.00087 0.00284 0.00359 Eigenvalues --- 0.00527 0.00749 0.00855 0.01117 0.01313 Eigenvalues --- 0.01491 0.01631 0.01776 0.01818 0.01930 Eigenvalues --- 0.02006 0.02082 0.02129 0.02169 0.02180 Eigenvalues --- 0.02192 0.02204 0.02221 0.02239 0.02255 Eigenvalues --- 0.02290 0.02322 0.02368 0.02412 0.02492 Eigenvalues --- 0.02611 0.03055 0.03418 0.04103 0.04395 Eigenvalues --- 0.04766 0.04896 0.05144 0.05258 0.05477 Eigenvalues --- 0.05551 0.05670 0.05943 0.06386 0.06554 Eigenvalues --- 0.07290 0.07524 0.07886 0.09334 0.10921 Eigenvalues --- 0.12222 0.13917 0.14307 0.14839 0.15194 Eigenvalues --- 0.15310 0.15540 0.15806 0.15917 0.15956 Eigenvalues --- 0.15961 0.15996 0.16041 0.16416 0.17071 Eigenvalues --- 0.17246 0.18394 0.19463 0.20354 0.20587 Eigenvalues --- 0.20801 0.21120 0.22024 0.22490 0.22640 Eigenvalues --- 0.23124 0.23453 0.23516 0.24038 0.24105 Eigenvalues --- 0.24726 0.24897 0.25038 0.25264 0.25656 Eigenvalues --- 0.26978 0.27823 0.28315 0.29115 0.30294 Eigenvalues --- 0.31117 0.32425 0.33643 0.34307 0.34438 Eigenvalues --- 0.34576 0.34861 0.35098 0.35128 0.35349 Eigenvalues --- 0.35511 0.35550 0.35599 0.35614 0.35749 Eigenvalues --- 0.35847 0.35999 0.36148 0.36517 0.37269 Eigenvalues --- 0.37968 0.38694 0.39622 0.41164 0.42204 Eigenvalues --- 0.42801 0.43465 0.44271 0.44688 0.44940 Eigenvalues --- 0.45418 0.45848 0.47142 0.47616 0.47780 Eigenvalues --- 0.48335 0.48941 0.50051 0.50804 0.51139 Eigenvalues --- 0.51531 0.51973 0.53816 0.55535 0.56524 Eigenvalues --- 0.62446 0.63557 1.28687 Eigenvalue 1 is 9.01D-08 Eigenvector: D65 D67 D63 D66 D68 1 0.42094 0.40557 0.39990 0.24748 0.23210 D64 D76 D2 D27 D75 1 0.22644 -0.18623 -0.15463 0.14715 -0.14489 Eigenvalue 2 is 4.57D-06 Eigenvector: D76 D75 D74 D73 D32 1 0.37936 0.35371 0.35022 0.32458 -0.20961 D18 D19 D31 D35 D30 1 -0.17781 -0.17557 -0.16904 -0.16032 -0.15164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.73208755D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. 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=T Rises=F RFO-DIIS coefs: 0.17771 0.13576 0.97175 -0.28522 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023347 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28316 -0.00001 -0.00004 -0.00000 -0.00005 3.28312 R2 3.25238 -0.00001 -0.00002 -0.00000 -0.00002 3.25236 R3 2.56799 -0.00000 0.00000 0.00000 0.00000 2.56799 R4 2.53436 0.00000 0.00000 0.00000 0.00000 2.53436 R5 2.65098 -0.00001 -0.00002 -0.00001 -0.00003 2.65095 R6 1.84005 -0.00000 -0.00001 -0.00000 -0.00001 1.84004 R7 2.55417 -0.00001 -0.00003 -0.00000 -0.00003 2.55414 R8 2.54569 0.00000 0.00001 -0.00000 0.00001 2.54570 R9 2.72667 -0.00000 -0.00001 0.00001 -0.00000 2.72666 R10 2.48936 -0.00000 -0.00000 0.00000 -0.00000 2.48936 R11 2.56827 -0.00000 -0.00001 -0.00000 -0.00001 2.56827 R12 2.48545 0.00000 0.00001 -0.00000 0.00001 2.48546 R13 2.45419 0.00000 0.00001 0.00000 0.00001 2.45421 R14 2.60920 0.00001 0.00002 -0.00000 0.00001 2.60921 R15 2.18568 -0.00001 -0.00000 -0.00000 -0.00001 2.18567 R16 2.04180 0.00000 0.00001 0.00000 0.00001 2.04181 R17 2.04206 -0.00000 -0.00001 -0.00000 -0.00001 2.04205 R18 2.93060 -0.00001 -0.00001 -0.00000 -0.00001 2.93058 R19 2.06059 -0.00001 -0.00002 0.00000 -0.00001 2.06057 R20 2.05880 -0.00000 0.00000 -0.00000 0.00000 2.05881 R21 2.95053 0.00001 0.00004 0.00000 0.00004 2.95057 R22 2.87830 -0.00001 -0.00002 0.00000 -0.00002 2.87829 R23 2.89799 -0.00000 -0.00001 -0.00000 -0.00001 2.89798 R24 2.84361 -0.00001 -0.00002 -0.00000 -0.00002 2.84359 R25 2.06386 -0.00000 -0.00000 -0.00000 -0.00000 2.06386 R26 2.06137 -0.00000 -0.00001 -0.00000 -0.00001 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 0.00000 0.00000 0.00000 0.00001 2.57710 R30 2.03926 0.00000 0.00001 0.00000 0.00001 2.03926 R31 2.78284 0.00001 0.00001 0.00000 0.00002 2.78286 R32 2.71118 0.00001 0.00003 0.00000 0.00003 2.71121 R33 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 0.00000 0.00000 -0.00000 0.00000 2.64076 R35 2.61440 0.00000 0.00000 -0.00000 0.00000 2.61441 R36 2.04902 0.00000 0.00001 -0.00000 0.00001 2.04903 R37 2.64085 0.00001 0.00001 -0.00000 0.00001 2.64086 R38 2.04821 0.00000 0.00001 0.00000 0.00001 2.04821 R39 2.63929 0.00000 0.00001 -0.00000 0.00001 2.63929 R40 2.61617 -0.00000 -0.00000 0.00000 -0.00000 2.61617 R41 2.04823 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 0.00000 0.00000 0.00000 0.00000 2.04644 R43 2.62959 -0.00001 -0.00001 0.00000 -0.00001 2.62958 R44 2.63053 0.00000 0.00000 0.00001 0.00001 2.63054 R45 2.61577 -0.00000 0.00000 -0.00000 0.00000 2.61577 R46 2.04317 0.00000 -0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 0.00000 0.00000 -0.00000 0.00000 2.61484 R48 2.62515 -0.00000 -0.00000 0.00000 -0.00000 2.62515 R49 2.04654 0.00000 0.00000 -0.00000 0.00000 2.04654 R50 2.61111 -0.00000 -0.00001 -0.00000 -0.00001 2.61110 R51 2.04714 0.00000 0.00000 -0.00000 0.00000 2.04715 A1 1.55981 0.00001 0.00002 -0.00000 0.00002 1.55983 A2 1.87126 0.00000 0.00002 0.00001 0.00004 1.87130 A3 1.91138 0.00000 0.00001 0.00001 0.00002 1.91139 A4 2.10249 -0.00000 0.00000 -0.00001 -0.00001 2.10248 A5 2.26618 -0.00000 -0.00002 -0.00000 -0.00002 2.26616 A6 1.78735 0.00000 0.00001 -0.00001 0.00000 1.78736 A7 1.78766 0.00000 0.00001 0.00000 0.00001 1.78767 A8 1.96262 -0.00000 -0.00001 -0.00000 -0.00002 1.96260 A9 2.00995 -0.00000 -0.00001 0.00000 -0.00001 2.00995 A10 2.12365 0.00000 0.00001 -0.00000 0.00000 2.12365 A11 2.14956 0.00000 -0.00000 0.00000 0.00000 2.14956 A12 1.92837 -0.00001 -0.00002 -0.00001 -0.00002 1.92835 A13 2.14300 0.00000 0.00001 0.00001 0.00003 2.14303 A14 2.21181 0.00000 0.00000 -0.00000 -0.00000 2.21180 A15 1.95290 0.00000 0.00001 -0.00000 0.00001 1.95291 A16 1.91090 0.00000 0.00003 -0.00001 0.00003 1.91093 A17 1.85400 -0.00000 -0.00002 0.00000 -0.00002 1.85398 A18 1.92480 -0.00000 -0.00001 0.00001 -0.00000 1.92480 A19 1.91807 -0.00000 -0.00001 0.00000 -0.00001 1.91806 A20 1.90136 0.00000 -0.00000 -0.00000 -0.00000 1.90136 A21 1.91809 -0.00001 -0.00002 -0.00000 -0.00002 1.91807 A22 1.92537 0.00001 0.00004 0.00000 0.00005 1.92542 A23 1.86603 -0.00000 -0.00002 0.00001 -0.00001 1.86602 A24 1.91944 -0.00000 -0.00003 -0.00000 -0.00003 1.91940 A25 1.90635 0.00001 0.00002 0.00001 0.00002 1.90638 A26 1.92782 -0.00000 0.00001 -0.00001 -0.00000 1.92782 A27 1.93836 0.00000 0.00002 -0.00001 0.00001 1.93838 A28 1.92832 -0.00001 -0.00003 -0.00000 -0.00004 1.92828 A29 1.88525 -0.00000 -0.00002 0.00001 -0.00002 1.88524 A30 1.91047 0.00000 0.00003 0.00001 0.00003 1.91050 A31 1.90815 -0.00000 0.00000 -0.00000 -0.00000 1.90815 A32 1.89248 0.00000 0.00000 0.00000 0.00001 1.89248 A33 1.91396 0.00000 0.00002 0.00001 0.00002 1.91399 A34 1.93145 -0.00000 -0.00000 0.00000 -0.00000 1.93145 A35 1.93001 -0.00000 -0.00001 -0.00000 -0.00002 1.92999 A36 1.90150 -0.00000 -0.00000 -0.00000 -0.00001 1.90150 A37 1.89357 -0.00000 0.00000 0.00000 0.00000 1.89358 A38 1.89263 0.00000 0.00000 -0.00000 -0.00000 1.89262 A39 1.98376 0.00000 0.00000 0.00001 0.00001 1.98377 A40 2.13778 0.00000 0.00002 -0.00001 0.00001 2.13779 A41 2.16151 -0.00000 -0.00002 -0.00000 -0.00002 2.16149 A42 1.92863 -0.00000 -0.00001 0.00000 -0.00001 1.92862 A43 2.11513 0.00000 0.00001 -0.00000 0.00000 2.11513 A44 2.23917 0.00000 0.00001 0.00000 0.00001 2.23918 A45 1.98987 0.00000 0.00000 0.00000 0.00001 1.98987 A46 2.08302 0.00000 0.00000 0.00001 0.00001 2.08303 A47 2.21024 -0.00000 -0.00001 -0.00001 -0.00002 2.21022 A48 2.11537 0.00000 -0.00000 -0.00000 -0.00001 2.11537 A49 2.09194 -0.00000 -0.00000 0.00000 -0.00000 2.09193 A50 2.07587 0.00000 0.00001 0.00000 0.00001 2.07588 A51 2.10805 -0.00000 -0.00000 -0.00000 -0.00000 2.10804 A52 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A53 2.07873 0.00000 0.00000 0.00000 0.00000 2.07873 A54 2.09142 -0.00000 -0.00000 -0.00000 -0.00001 2.09142 A55 2.10213 0.00000 0.00001 0.00000 0.00001 2.10213 A56 2.08959 0.00000 -0.00000 0.00000 0.00000 2.08959 A57 2.09401 0.00000 0.00001 -0.00000 0.00001 2.09402 A58 2.09752 -0.00000 -0.00001 -0.00000 -0.00001 2.09751 A59 2.09166 -0.00000 0.00000 0.00000 0.00000 2.09166 A60 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A61 2.08974 -0.00000 -0.00001 -0.00000 -0.00001 2.08973 A62 2.10054 0.00000 0.00001 0.00000 0.00001 2.10055 A63 2.10641 0.00000 -0.00000 -0.00000 -0.00000 2.10640 A64 2.08100 -0.00000 -0.00000 -0.00000 -0.00000 2.08100 A65 2.09577 0.00000 0.00001 0.00000 0.00001 2.09578 A66 2.10509 -0.00001 -0.00001 -0.00000 -0.00001 2.10508 A67 2.13233 0.00000 0.00001 0.00000 0.00001 2.13234 A68 2.04530 0.00000 0.00000 -0.00000 0.00000 2.04530 A69 2.09118 -0.00000 -0.00000 -0.00000 -0.00000 2.09118 A70 2.09000 0.00000 0.00001 -0.00000 0.00001 2.09001 A71 2.10195 0.00000 -0.00001 0.00000 -0.00000 2.10194 A72 2.07174 -0.00000 -0.00000 -0.00000 -0.00000 2.07174 A73 2.07410 0.00000 0.00000 0.00000 0.00000 2.07411 A74 2.13734 -0.00000 0.00000 0.00000 0.00000 2.13734 A75 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 A76 2.09257 -0.00000 -0.00001 0.00000 -0.00000 2.09257 A77 2.12621 -0.00000 0.00000 -0.00000 0.00000 2.12621 A78 2.07805 -0.00000 -0.00001 -0.00000 -0.00001 2.07805 A79 2.12718 0.00000 0.00001 -0.00000 0.00001 2.12719 A80 2.07795 0.00000 -0.00000 0.00000 -0.00000 2.07795 A81 2.07979 0.00000 0.00000 -0.00000 0.00000 2.07979 A82 2.05328 -0.00000 -0.00001 0.00000 -0.00001 2.05327 A83 2.15009 0.00000 0.00001 -0.00000 0.00000 2.15009 A84 3.13954 -0.00000 -0.00002 -0.00004 -0.00005 3.13949 A85 3.14450 0.00000 0.00002 0.00002 0.00004 3.14454 D1 -0.00093 0.00000 0.00003 0.00002 0.00005 -0.00088 D2 3.12333 0.00000 0.00001 0.00002 0.00002 3.12336 D3 0.00788 -0.00000 -0.00002 -0.00001 -0.00003 0.00785 D4 -3.11159 0.00000 0.00001 0.00001 0.00002 -3.11158 D5 1.15816 -0.00000 0.00008 0.00002 0.00011 1.15827 D6 -0.96115 0.00000 0.00011 0.00002 0.00013 -0.96102 D7 -3.05799 0.00000 0.00009 0.00003 0.00012 -3.05787 D8 0.00893 0.00000 0.00005 -0.00002 0.00003 0.00896 D9 3.07348 -0.00000 -0.00009 -0.00006 -0.00014 3.07334 D10 -0.01107 -0.00000 -0.00006 0.00001 -0.00005 -0.01111 D11 3.13148 0.00000 0.00005 0.00003 0.00008 3.13156 D12 -3.06614 0.00000 0.00009 0.00005 0.00015 -3.06600 D13 0.07640 0.00000 0.00020 0.00007 0.00028 0.07668 D14 -1.59079 0.00000 0.00022 0.00008 0.00030 -1.59049 D15 2.55295 0.00000 0.00020 0.00008 0.00028 2.55323 D16 0.50240 0.00000 0.00019 0.00008 0.00028 0.50268 D17 1.45618 0.00000 0.00005 0.00004 0.00009 1.45627 D18 -0.68327 0.00000 0.00003 0.00003 0.00007 -0.68320 D19 -2.73382 -0.00000 0.00003 0.00004 0.00007 -2.73375 D20 -0.00428 -0.00000 -0.00003 0.00002 -0.00001 -0.00428 D21 3.13074 -0.00000 -0.00003 0.00002 -0.00001 3.13073 D22 -0.00207 -0.00000 -0.00000 -0.00002 -0.00002 -0.00209 D23 -3.13697 -0.00000 -0.00000 -0.00001 -0.00002 -3.13699 D24 0.00777 0.00000 0.00004 0.00000 0.00004 0.00781 D25 -3.13482 -0.00000 -0.00008 -0.00002 -0.00010 -3.13492 D26 -0.00629 -0.00000 -0.00004 -0.00002 -0.00007 -0.00635 D27 -3.13028 -0.00000 -0.00001 -0.00002 -0.00004 -3.13032 D28 0.01272 0.00000 0.00003 0.00002 0.00005 0.01277 D29 -3.13990 0.00000 -0.00001 0.00002 0.00001 -3.13988 D30 0.88830 -0.00001 0.00001 -0.00002 -0.00000 0.88830 D31 3.01116 -0.00000 0.00004 -0.00001 0.00002 3.01118 D32 -1.15369 -0.00000 0.00004 -0.00003 0.00001 -1.15368 D33 3.01981 -0.00000 0.00006 -0.00002 0.00004 3.01985 D34 -1.14052 0.00000 0.00008 -0.00002 0.00006 -1.14046 D35 0.97782 0.00000 0.00008 -0.00003 0.00005 0.97787 D36 -1.16694 -0.00000 0.00004 -0.00002 0.00003 -1.16692 D37 0.95591 0.00000 0.00006 -0.00001 0.00005 0.95596 D38 3.07425 0.00000 0.00007 -0.00003 0.00004 3.07429 D39 -1.01739 -0.00000 -0.00002 -0.00001 -0.00003 -1.01742 D40 1.10609 0.00000 0.00001 -0.00001 0.00000 1.10610 D41 -3.10973 -0.00000 -0.00002 -0.00000 -0.00002 -3.10975 D42 -3.13590 0.00000 -0.00000 -0.00001 -0.00001 -3.13591 D43 -1.01241 0.00000 0.00003 -0.00001 0.00002 -1.01240 D44 1.05495 0.00000 -0.00000 -0.00000 -0.00001 1.05494 D45 1.04184 -0.00000 -0.00001 -0.00001 -0.00002 1.04182 D46 -3.11786 -0.00000 0.00002 -0.00001 0.00001 -3.11785 D47 -1.05049 -0.00000 -0.00001 -0.00000 -0.00001 -1.05051 D48 -0.03148 0.00000 0.00003 -0.00003 0.00000 -0.03148 D49 -3.13954 0.00000 0.00001 -0.00003 -0.00002 -3.13956 D50 2.04319 -0.00000 0.00001 -0.00002 -0.00001 2.04317 D51 -1.06487 -0.00000 -0.00001 -0.00002 -0.00003 -1.06490 D52 -2.12675 -0.00000 -0.00001 -0.00003 -0.00004 -2.12679 D53 1.04838 -0.00000 -0.00004 -0.00003 -0.00006 1.04831 D54 0.99091 -0.00000 -0.00003 0.00004 0.00001 0.99092 D55 3.08910 -0.00000 -0.00003 0.00004 0.00001 3.08912 D56 -1.09654 -0.00000 -0.00004 0.00004 -0.00000 -1.09654 D57 -1.14297 0.00000 -0.00002 0.00005 0.00002 -1.14295 D58 0.95522 0.00000 -0.00002 0.00005 0.00003 0.95525 D59 3.05276 0.00000 -0.00003 0.00004 0.00001 3.05277 D60 3.06956 0.00000 -0.00005 0.00004 -0.00000 3.06956 D61 -1.11543 0.00000 -0.00004 0.00004 0.00000 -1.11543 D62 0.98211 -0.00000 -0.00005 0.00004 -0.00001 0.98210 D63 2.39233 -0.00000 -0.00015 -0.00004 -0.00019 2.39214 D64 -0.76837 -0.00000 -0.00018 -0.00004 -0.00022 -0.76859 D65 -1.75097 0.00000 -0.00013 -0.00005 -0.00017 -1.75115 D66 1.37151 0.00000 -0.00016 -0.00005 -0.00021 1.37131 D67 0.32938 0.00000 -0.00011 -0.00005 -0.00015 0.32923 D68 -2.83132 -0.00000 -0.00014 -0.00005 -0.00018 -2.83150 D69 -0.01315 -0.00000 -0.00000 -0.00000 -0.00001 -0.01315 D70 3.14042 0.00000 0.00004 -0.00001 0.00003 3.14046 D71 3.10434 -0.00000 -0.00003 -0.00002 -0.00005 3.10428 D72 -0.02528 -0.00000 0.00001 -0.00003 -0.00002 -0.02530 D73 2.85374 0.00000 -0.00005 0.00001 -0.00004 2.85370 D74 -0.28882 0.00000 -0.00006 0.00003 -0.00003 -0.28885 D75 -0.30040 -0.00000 -0.00010 0.00002 -0.00008 -0.30048 D76 2.84022 -0.00000 -0.00011 0.00004 -0.00007 2.84015 D77 3.12815 -0.00000 -0.00004 0.00000 -0.00004 3.12811 D78 -0.03426 -0.00000 -0.00006 -0.00001 -0.00006 -0.03433 D79 -0.01248 -0.00000 -0.00003 -0.00002 -0.00005 -0.01253 D80 3.10829 -0.00000 -0.00005 -0.00003 -0.00007 3.10822 D81 -3.13130 -0.00000 0.00002 -0.00000 0.00002 -3.13128 D82 0.00512 0.00000 0.00003 -0.00001 0.00003 0.00514 D83 0.00934 0.00000 0.00001 0.00001 0.00003 0.00937 D84 -3.13742 0.00000 0.00002 0.00001 0.00003 -3.13739 D85 0.00663 0.00000 0.00002 0.00001 0.00003 0.00666 D86 3.13843 0.00000 0.00002 0.00000 0.00002 3.13845 D87 -3.11435 0.00000 0.00004 0.00002 0.00006 -3.11430 D88 0.01745 0.00000 0.00004 0.00001 0.00004 0.01750 D89 3.14110 0.00000 0.00002 0.00001 0.00003 3.14112 D90 0.00250 -0.00000 0.00000 0.00000 0.00001 0.00251 D91 0.00922 0.00000 0.00003 0.00001 0.00004 0.00926 D92 -3.12937 0.00000 0.00001 0.00001 0.00002 -3.12935 D93 3.13900 -0.00000 -0.00004 -0.00001 -0.00005 3.13895 D94 -0.00103 -0.00000 -0.00003 -0.00000 -0.00003 -0.00106 D95 -0.00560 -0.00000 -0.00002 -0.00001 -0.00003 -0.00562 D96 3.13756 -0.00000 -0.00002 0.00000 -0.00001 3.13755 D97 -0.00040 0.00000 0.00001 -0.00000 0.00001 -0.00039 D98 -3.13678 0.00000 0.00000 -0.00000 0.00000 -3.13678 D99 3.13961 0.00000 0.00001 -0.00001 -0.00000 3.13961 D100 0.00324 -0.00000 -0.00000 -0.00001 -0.00001 0.00323 D101 -3.11102 0.00000 -0.00001 0.00000 -0.00001 -3.11103 D102 0.01930 -0.00000 -0.00006 0.00000 -0.00005 0.01925 D103 -0.00134 0.00000 0.00001 0.00000 0.00001 -0.00133 D104 3.12898 -0.00000 -0.00003 -0.00000 -0.00004 3.12895 D105 -0.02428 0.00000 0.00001 0.00003 0.00004 -0.02424 D106 3.10844 0.00000 0.00004 -0.00000 0.00003 3.10848 D107 -3.13343 -0.00000 -0.00001 0.00003 0.00002 -3.13341 D108 -0.00070 -0.00000 0.00001 0.00000 0.00002 -0.00069 D109 -3.14074 -0.00000 -0.00004 -0.00001 -0.00005 -3.14079 D110 0.00247 -0.00000 -0.00002 -0.00000 -0.00002 0.00245 D111 0.01220 -0.00000 0.00001 -0.00001 -0.00000 0.01220 D112 -3.12777 0.00000 0.00003 -0.00000 0.00003 -3.12774 D113 -3.14145 0.00000 0.00002 0.00001 0.00003 -3.14141 D114 -0.00180 0.00000 0.00002 -0.00000 0.00002 -0.00178 D115 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00147 D116 3.13817 -0.00000 0.00000 -0.00001 -0.00001 3.13816 D117 -0.00057 0.00000 0.00002 -0.00000 0.00002 -0.00055 D118 3.14122 0.00000 0.00001 -0.00002 -0.00000 3.14121 D119 -3.14018 0.00000 0.00002 0.00001 0.00003 -3.14015 D120 0.00161 0.00000 0.00001 -0.00000 0.00001 0.00162 D121 3.13453 -0.00000 -0.00001 -0.00003 -0.00004 3.13449 D122 0.00168 -0.00000 -0.00003 -0.00000 -0.00003 0.00165 D123 -0.00725 -0.00000 0.00000 -0.00002 -0.00002 -0.00727 D124 -3.14011 -0.00000 -0.00002 0.00002 -0.00001 -3.14011 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001097 0.000006 NO RMS Displacement 0.000233 0.000004 NO Predicted change in Energy=-6.390713D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003705 7.876381 6.631021 2 9 0 -2.037072 10.798923 2.859998 3 9 0 2.342082 9.517231 -0.057501 4 8 0 1.068457 8.394052 4.422427 5 7 0 1.132475 11.116164 5.112582 6 7 0 2.111633 10.809793 5.992467 7 7 0 2.806290 12.410086 4.556750 8 7 0 -0.505545 7.375423 6.475014 9 7 0 3.789876 4.382553 12.017866 10 6 0 3.088047 11.611755 5.619927 11 6 0 1.571595 12.064934 4.263019 12 6 0 -0.112555 10.386945 5.120477 13 6 0 -0.073883 9.166381 4.164598 14 6 0 -1.363273 8.304953 4.347099 15 6 0 -1.347135 7.085068 3.417919 16 6 0 -1.492491 7.846368 5.774445 17 6 0 -2.215643 7.206340 8.006559 18 6 0 -0.890156 7.013015 7.750617 19 6 0 3.003252 4.831770 11.298722 20 6 0 0.112435 6.461157 8.677379 21 6 0 -0.129324 6.399370 10.052989 22 6 0 0.812297 5.864610 10.914040 23 6 0 2.024262 5.386445 10.408607 24 6 0 2.280210 5.453494 9.037243 25 6 0 1.330390 5.986926 8.182903 26 6 0 0.038757 9.658145 2.727453 27 6 0 1.155009 9.346450 1.957300 28 6 0 1.257122 9.832249 0.665168 29 6 0 0.283141 10.631468 0.093088 30 6 0 -0.835706 10.950793 0.852040 31 6 0 -0.934622 10.461765 2.140553 32 1 0 4.037293 11.627642 6.135789 33 1 0 0.962239 12.462306 3.463960 34 1 0 0.964596 8.014214 5.312957 35 1 0 -2.224899 8.931382 4.106331 36 1 0 -2.763520 6.975264 8.907092 37 1 0 -1.054924 6.790280 10.460616 38 1 0 0.620343 5.822079 11.979927 39 1 0 3.222342 5.085557 8.647622 40 1 0 1.524229 6.036118 7.118597 41 1 0 1.942008 8.734771 2.376199 42 1 0 0.407167 10.991432 -0.920764 43 1 0 -1.632986 11.572167 0.462446 44 1 0 -0.928081 11.056572 4.845686 45 1 0 -0.261672 10.050297 6.145847 46 1 0 -0.449508 6.493829 3.603929 47 1 0 -2.225735 6.459088 3.588386 48 1 0 -1.344472 7.399008 2.372575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867879 0.000000 3 F 8.718150 5.415858 0.000000 4 O 4.661370 4.227162 4.790971 0.000000 5 N 5.468989 3.901386 5.545222 2.808969 0.000000 6 N 5.931217 5.198484 6.190794 3.064155 1.351595 7 N 7.655921 5.378938 5.465840 4.377972 2.187428 8 N 2.552665 5.209056 7.441107 2.779965 4.304936 9 N 9.347602 12.609111 13.201345 9.010491 10.004311 10 C 7.216978 5.877478 6.097268 3.983260 2.080209 11 C 6.639637 4.073540 5.074577 3.708629 1.347126 12 C 4.116239 2.997208 5.795955 2.419440 1.442887 13 C 4.041188 2.867279 4.877100 1.402822 2.481053 14 C 2.844466 2.980832 5.882157 2.434528 3.836357 15 C 3.700597 3.818378 5.621768 2.925331 5.026936 16 C 1.737351 4.184274 7.176860 2.947265 4.245006 17 C 1.721075 6.278983 9.546838 5.004196 5.905228 18 C 2.542830 6.290204 8.813919 4.101254 5.280729 19 C 8.193938 11.498863 12.302621 7.982276 9.014530 20 C 3.987577 7.568257 9.518878 4.770187 5.951247 21 C 4.706750 8.644923 10.865123 6.092345 6.946071 22 C 6.078926 9.865797 11.664330 6.971710 7.831874 23 C 6.763903 10.137596 11.256279 6.767098 7.853206 24 C 6.291267 9.239637 9.961533 5.604619 6.984704 25 C 4.976218 7.926438 9.021686 4.472588 5.981230 26 C 5.260142 2.372343 3.616784 2.351839 3.001813 27 C 6.426482 3.621316 2.344723 2.644126 3.617762 28 C 7.587586 4.074733 1.341128 4.027530 4.630709 29 C 7.819107 3.614861 2.345941 4.936186 5.113866 30 C 6.895567 2.344833 3.602874 4.786483 4.696094 31 C 5.579392 1.358924 4.057138 3.673515 3.678870 32 H 7.993301 6.950935 6.759025 4.712292 3.121943 33 H 6.840300 3.482454 4.793550 4.180985 2.135190 34 H 4.183742 4.773010 5.744418 0.973708 3.112945 35 H 2.844930 2.253071 6.207900 3.351841 4.130106 36 H 2.459715 7.191345 10.625097 6.067061 6.835506 37 H 4.432061 8.648886 11.384494 6.598528 7.217996 38 H 6.779725 10.723989 12.708981 7.995728 8.686198 39 H 7.114706 9.685070 9.807841 5.782528 7.296044 40 H 4.911871 7.314564 8.017694 3.610667 5.475805 41 H 6.580305 4.508644 2.587508 2.250829 3.716742 42 H 8.852516 4.506166 2.581160 5.977740 6.078067 43 H 7.320453 2.551362 4.504916 5.751492 5.429501 44 H 4.196338 2.288930 6.091369 3.354747 2.078624 45 H 3.532711 3.809106 6.748719 2.735428 2.036506 46 H 4.195075 4.648400 5.508176 2.566126 5.113187 47 H 3.445516 4.404578 6.596187 3.910424 5.940464 48 H 4.595139 3.503812 4.897225 3.318769 5.240244 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344810 6.324225 0.000000 9 N 8.968353 11.003499 7.624377 0.000000 10 C 1.317314 1.359067 5.620640 9.679233 0.000000 11 C 2.204089 1.315249 5.585602 11.139003 2.084753 12 C 2.426145 3.595907 3.325429 9.942619 3.463159 13 C 3.289131 4.355548 2.954976 9.974340 4.253897 14 C 4.588728 5.855026 2.475428 10.038966 5.689401 15 C 5.697802 6.848627 3.184087 10.375527 6.708992 16 C 4.671095 6.386691 1.298710 8.881538 5.931556 17 C 5.980531 8.012488 2.301880 7.754394 7.296083 18 C 5.149500 7.279621 1.380735 6.857947 6.443164 19 C 8.042891 10.145140 6.484597 1.156607 8.844440 20 C 5.487821 7.721800 2.463370 5.385445 6.688120 21 C 6.400121 8.657666 3.727751 4.825808 7.561248 22 C 7.096830 9.339936 4.870751 3.504412 8.138572 23 C 6.994471 9.175366 5.082235 2.591313 7.925755 24 C 6.163523 8.291306 4.244910 3.508578 7.089064 25 C 5.354287 7.522250 2.866263 4.830117 6.426267 26 C 4.035272 4.310307 4.421685 11.323185 4.634778 27 C 4.397621 4.343931 5.201166 11.523792 4.720495 28 C 5.483237 4.918290 6.549603 12.845146 5.573918 29 C 6.178823 5.427158 7.207832 13.912098 6.274903 30 C 5.927113 5.396160 6.671590 13.755488 6.210109 31 C 4.923213 4.860904 5.338274 12.523538 5.441543 32 H 2.097042 2.149640 6.231679 9.335489 1.080479 33 H 3.231911 2.144164 6.090749 12.101539 3.144946 34 H 3.097207 4.825700 1.979835 8.131850 4.188745 35 H 5.088363 6.133280 3.314792 10.929856 6.140258 36 H 6.853158 8.915467 3.342691 7.703640 8.157411 37 H 6.793227 9.019248 4.065616 5.629766 7.990189 38 H 7.934161 10.162862 5.829629 3.481324 8.947599 39 H 6.407058 8.399825 4.884757 3.489249 7.195570 40 H 4.939756 6.988149 2.515536 5.645375 5.981578 41 H 4.172755 4.360015 4.963732 10.738629 4.484665 42 H 7.122567 6.145855 8.282880 14.917377 7.095954 43 H 6.721943 6.096934 7.418542 14.650110 6.992091 44 H 3.258199 3.982588 4.047728 10.873905 4.127585 45 H 2.496585 4.184044 2.706063 9.111475 3.733010 46 H 5.558066 6.819838 3.003910 9.655268 6.540008 47 H 6.597045 7.853241 3.483008 10.561994 7.675508 48 H 6.056544 6.863698 4.187405 11.335438 6.923854 11 12 13 14 15 11 C 0.000000 12 C 2.527299 0.000000 13 C 3.334500 1.550798 0.000000 14 C 4.770532 2.548941 1.561375 0.000000 15 C 5.833716 3.914752 2.551581 1.533544 0.000000 16 C 5.428566 2.964191 2.519225 1.504764 2.480710 17 C 7.208550 4.782122 4.815554 3.914732 4.671683 18 C 6.614034 4.348069 4.261786 3.671087 4.357326 19 C 10.191635 8.873497 8.896816 8.913732 9.279562 20 C 7.281348 5.302262 5.264802 4.932406 5.493772 21 C 8.277408 6.342768 6.506348 6.140933 6.780663 22 C 9.124507 7.407580 7.565843 7.335741 7.895853 23 C 9.087099 7.585203 7.594589 7.532262 7.944895 24 C 8.185749 6.738347 6.562770 6.588114 6.884509 25 C 7.236425 5.551640 5.312973 5.229002 5.574955 26 C 3.240400 2.506114 1.523124 2.533786 3.003026 27 C 3.588877 3.563010 2.532739 3.624583 3.675321 28 C 4.245975 4.693983 3.802757 4.770295 4.680470 29 C 4.593829 5.048862 4.341790 5.120543 5.127305 30 C 4.321017 4.365824 3.838950 4.415227 4.667882 31 C 3.654605 3.092141 2.552577 3.115192 3.633719 32 H 3.127005 4.448756 5.181232 6.588307 7.550752 33 H 1.080608 2.864674 3.525275 4.844742 5.852352 34 H 4.228374 2.612883 1.929936 2.537003 3.130268 35 H 4.925146 2.758469 2.164599 1.092145 2.157141 36 H 8.140355 5.745053 5.875916 4.952000 5.670028 37 H 8.551654 6.507008 6.800599 6.305903 7.054918 38 H 9.971398 8.272073 8.529107 8.267978 8.875477 39 H 8.406034 7.187977 6.900415 7.063064 7.226891 40 H 6.671072 5.059768 4.591146 4.600705 4.800005 41 H 3.845424 3.805519 2.729190 3.872219 3.824286 42 H 5.420324 6.093612 5.424309 6.172682 6.096017 43 H 4.995650 5.041202 4.682365 5.083106 5.380576 44 H 2.757657 1.090409 2.183198 2.830086 4.241105 45 H 3.311294 1.089473 2.177594 2.737744 4.172817 46 H 5.962924 4.191635 2.756443 2.160425 1.090824 47 H 6.804436 4.716025 3.505985 2.174099 1.092176 48 H 5.817911 4.242211 2.819460 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432060 0.000000 18 C 2.227676 1.363744 0.000000 19 C 7.734154 6.611641 5.701360 0.000000 20 C 3.594666 2.534807 1.472625 4.228849 0.000000 21 C 4.717835 3.031799 2.501268 3.717829 1.398059 22 C 5.971168 4.407052 3.771528 2.452555 2.418332 23 C 6.316188 5.201793 4.266670 1.434709 2.794144 24 C 5.532176 4.934316 3.760150 2.454306 2.417464 25 C 4.150524 3.753987 2.484059 3.720374 1.397431 26 C 3.861531 6.242005 5.752545 10.273693 6.754833 27 C 4.881609 7.248096 6.571921 10.538525 7.387242 28 C 6.132602 8.535309 7.922277 11.879656 8.767559 29 C 6.571718 8.977664 8.550297 12.907430 9.545192 30 C 5.856526 8.192209 7.943515 12.700914 9.071479 31 C 4.511839 6.829995 6.585490 11.448832 7.735068 32 H 6.708734 7.883330 6.941340 8.597034 6.968267 33 H 5.715849 7.639327 7.176460 11.125391 7.994729 34 H 2.505678 4.245241 3.222529 7.079086 3.802302 35 H 2.120444 4.264696 4.329261 9.791368 5.697335 36 H 3.491105 1.079132 2.201898 6.600767 2.930562 37 H 4.823587 2.746411 2.724125 4.583337 2.156614 38 H 6.860745 5.074116 4.646181 2.668896 3.401943 39 H 6.173076 5.871999 4.629509 2.672217 3.400689 40 H 3.766212 4.018027 2.680118 4.594715 2.145605 41 H 4.912548 7.164015 6.314267 9.796483 6.944172 42 H 7.637143 10.045056 9.628276 13.928279 10.617656 43 H 6.489889 8.735764 8.628738 13.577649 9.831279 44 H 3.389183 5.145213 4.978997 9.790057 6.073086 45 H 2.551501 3.920247 3.492186 8.027757 4.408008 46 H 2.761940 4.796879 4.202231 8.596152 5.104580 47 H 2.690920 4.480931 4.406220 9.457260 5.600437 48 H 3.434350 5.704194 5.410982 10.255219 6.538554 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406328 1.397485 0.000000 24 C 2.780697 2.417882 1.396655 0.000000 25 C 2.407923 2.782533 2.407446 1.384415 0.000000 26 C 8.019435 9.055908 9.010537 7.906747 6.701350 27 C 8.710624 9.615813 9.373464 8.157621 7.076390 28 C 10.091485 10.999064 10.737238 9.503254 8.444419 29 C 10.829608 11.836214 11.702637 10.526044 9.386885 30 C 10.289406 11.394253 11.422318 10.340540 9.114466 31 C 8.930744 10.057815 10.142711 9.109459 7.852671 32 H 7.748546 8.151369 7.826992 7.044563 6.582983 33 H 9.020311 9.952677 9.971150 9.051076 8.020879 34 H 5.125650 6.001344 5.830413 4.707275 3.532746 35 H 6.794503 8.060680 8.386933 7.530313 6.158599 36 H 2.929800 4.248278 5.263246 5.269909 4.273331 37 H 1.084300 2.132832 3.384501 3.864726 3.394566 38 H 2.146708 1.083868 2.151700 3.398588 3.866359 39 H 3.864560 3.398808 2.151046 1.083880 2.146606 40 H 3.387749 3.865443 3.390615 2.142932 1.082931 41 H 8.287196 9.077930 8.702737 7.433079 6.453103 42 H 11.907901 12.903915 12.743058 11.547249 10.429486 43 H 10.999879 12.156951 12.270483 11.237367 9.979077 44 H 7.031610 8.173757 8.474241 7.697841 6.476033 45 H 5.349069 6.434987 6.719236 5.995993 4.816143 46 H 6.457694 7.444850 7.324580 6.168838 4.938825 47 H 6.796293 7.952877 8.107309 7.141765 5.829112 48 H 7.839937 8.942184 8.942963 7.832058 6.550478 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401613 1.384208 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785401 2.380334 1.389171 0.000000 31 C 1.392022 2.375724 2.716025 2.388275 1.381737 32 H 5.611057 5.565174 6.393784 7.183332 7.219574 33 H 3.042792 3.466373 3.851933 3.895629 3.512749 34 H 3.200705 3.615459 4.999276 5.878897 5.635988 35 H 2.748386 4.026710 4.977713 5.028586 4.074099 36 H 7.296475 8.323281 9.605063 10.016818 9.187228 37 H 8.320012 9.150093 10.514273 11.136911 10.472949 38 H 10.033041 10.637674 12.021261 12.827349 12.339110 39 H 8.129709 8.196919 9.492773 10.610188 10.565975 40 H 5.882844 6.142770 7.491909 8.486185 8.306206 41 H 2.144379 1.081201 2.145030 3.400279 3.866459 42 H 3.901650 3.398306 2.140400 1.082983 2.165461 43 H 3.404184 3.867987 3.379517 2.166306 1.083303 44 H 2.716116 3.950513 4.873480 4.922902 3.996114 45 H 3.453904 4.477311 5.691407 6.104955 5.400444 46 H 3.319564 3.663784 4.763817 5.475658 5.252291 47 H 4.012866 4.735688 5.661600 5.993357 5.440145 48 H 2.672632 3.195683 3.950214 4.277147 3.896928 31 32 33 34 35 31 C 0.000000 32 H 6.483912 0.000000 33 H 3.058048 4.158280 0.000000 34 H 4.434149 4.814082 4.817086 0.000000 35 H 2.805560 7.113618 4.799783 3.531292 0.000000 36 H 7.828576 8.693434 8.580012 5.281674 5.211892 37 H 9.094929 8.248325 9.230061 5.663469 6.806623 38 H 10.988989 8.918186 10.804222 7.026554 8.930660 39 H 9.408820 7.054950 9.294882 4.979402 8.067598 40 H 7.100227 6.208586 7.414048 2.736127 5.613579 41 H 3.363486 5.185889 4.004709 3.177906 4.516096 42 H 3.384170 7.961000 4.658045 6.930644 6.036825 43 H 2.129965 8.021344 4.066526 6.552398 4.538943 44 H 2.769763 5.161920 2.731038 3.613379 2.597078 45 H 4.082223 4.579216 3.808972 2.518546 3.043987 46 H 4.256914 7.273082 6.134765 2.689244 3.057136 47 H 4.447990 8.510507 6.798330 3.945982 2.525967 48 H 3.098756 7.810667 5.670011 3.788946 2.475729 36 37 38 39 40 36 H 0.000000 37 H 2.316670 0.000000 38 H 4.714094 2.460129 0.000000 39 H 6.282426 4.948539 4.291518 0.000000 40 H 4.739779 4.288342 4.949277 2.474888 0.000000 41 H 8.239565 8.838578 10.122360 7.367955 5.472441 42 H 11.080145 12.219788 13.899478 11.591315 9.509695 43 H 9.680996 11.097929 13.068794 11.517266 9.215216 44 H 6.043255 7.052998 8.983035 8.205714 6.031990 45 H 4.831102 5.465729 7.258944 6.560935 4.499924 46 H 5.806028 6.889744 8.470724 6.395667 4.056850 47 H 5.370688 6.979115 8.883913 7.560688 5.167546 48 H 6.700236 8.116083 9.932190 8.098398 5.710660 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532340 0.000000 44 H 4.441457 5.919382 4.469399 0.000000 45 H 4.560379 7.160312 6.041328 1.774009 0.000000 46 H 3.499784 6.437016 6.087615 4.752853 4.375510 47 H 4.900838 6.914242 6.022162 4.939794 4.826482 48 H 3.547566 5.178787 4.598597 4.434798 4.737021 46 47 48 46 H 0.000000 47 H 1.776635 0.000000 48 H 1.771028 1.771516 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338086 0.0735395 0.0655824 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1351327618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0940261545 Hartrees. 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-44707.chk" B after Tr= -0.000022 0.000088 -0.000109 Rot= 1.000000 -0.000003 0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001645 -0.000000709 -0.000000146 2 9 0.000000056 -0.000000021 -0.000000516 3 9 -0.000000001 0.000000624 0.000000421 4 8 0.000000576 0.000001188 -0.000000659 5 7 -0.000002030 -0.000001631 0.000002105 6 7 -0.000000763 -0.000000470 -0.000001309 7 7 0.000001422 0.000000409 -0.000000523 8 7 0.000000041 -0.000000373 0.000000121 9 7 -0.000000350 0.000000703 -0.000000644 10 6 0.000000038 0.000001668 0.000001204 11 6 0.000000150 0.000000839 0.000000880 12 6 0.000001547 0.000001456 -0.000000556 13 6 -0.000001732 -0.000000551 -0.000000190 14 6 0.000000513 -0.000003208 -0.000000292 15 6 0.000000024 0.000000451 -0.000000020 16 6 -0.000001327 0.000001679 -0.000000697 17 6 -0.000000894 -0.000001048 0.000000280 18 6 -0.000000736 0.000000595 -0.000000074 19 6 -0.000001346 -0.000000061 -0.000000151 20 6 -0.000000274 0.000000800 0.000000123 21 6 -0.000000356 0.000000110 0.000000033 22 6 0.000000547 -0.000000681 -0.000000014 23 6 0.000000953 -0.000000232 0.000000111 24 6 0.000000393 0.000000202 0.000001131 25 6 -0.000000216 -0.000001077 0.000000150 26 6 0.000001746 0.000000484 0.000000403 27 6 0.000000116 0.000000236 0.000000078 28 6 0.000000713 -0.000001250 0.000000219 29 6 0.000000457 0.000001062 0.000000075 30 6 0.000000119 0.000000544 -0.000000069 31 6 -0.000000379 -0.000000380 0.000000685 32 1 -0.000000383 0.000000310 0.000000302 33 1 -0.000000454 -0.000000089 -0.000000471 34 1 -0.000000277 -0.000000087 0.000000218 35 1 0.000000614 -0.000000148 0.000000262 36 1 0.000000092 -0.000000554 -0.000000333 37 1 -0.000000443 -0.000000296 -0.000000351 38 1 -0.000000306 -0.000000102 -0.000000382 39 1 -0.000000193 0.000000361 0.000000106 40 1 0.000000058 0.000000269 -0.000000582 41 1 0.000000095 0.000000294 -0.000000030 42 1 0.000000197 0.000000056 -0.000000212 43 1 -0.000000075 -0.000000105 -0.000000246 44 1 -0.000000185 -0.000001042 -0.000000090 45 1 -0.000000338 -0.000000217 0.000000089 46 1 0.000000054 0.000000190 -0.000000311 47 1 0.000000465 0.000000070 0.000000074 48 1 0.000000427 -0.000000271 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003208 RMS 0.000000730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002107 RMS 0.000000462 Search for a local minimum. Step number 98 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 DE= -5.93D-09 DEPred=-6.39D-09 R= 9.28D-01 Trust test= 9.28D-01 RLast= 8.89D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00000 0.00006 0.00219 0.00322 0.00405 Eigenvalues --- 0.00471 0.00672 0.00928 0.01146 0.01352 Eigenvalues --- 0.01621 0.01725 0.01847 0.01918 0.01939 Eigenvalues --- 0.02057 0.02093 0.02146 0.02177 0.02182 Eigenvalues --- 0.02205 0.02214 0.02222 0.02239 0.02267 Eigenvalues --- 0.02283 0.02300 0.02384 0.02454 0.02546 Eigenvalues --- 0.02566 0.03253 0.03622 0.04185 0.04650 Eigenvalues --- 0.04887 0.05016 0.05134 0.05300 0.05481 Eigenvalues --- 0.05596 0.05717 0.05973 0.06537 0.07403 Eigenvalues --- 0.07523 0.08070 0.08304 0.09458 0.11801 Eigenvalues --- 0.12558 0.14091 0.14551 0.14834 0.15146 Eigenvalues --- 0.15384 0.15570 0.15842 0.15867 0.15951 Eigenvalues --- 0.15992 0.15998 0.16045 0.16187 0.17176 Eigenvalues --- 0.17250 0.19226 0.19308 0.20563 0.20708 Eigenvalues --- 0.21417 0.21989 0.22356 0.22451 0.22678 Eigenvalues --- 0.23042 0.23330 0.23565 0.24011 0.24324 Eigenvalues --- 0.24498 0.24959 0.25029 0.25629 0.25681 Eigenvalues --- 0.27178 0.27831 0.28159 0.29086 0.30485 Eigenvalues --- 0.31519 0.32942 0.33883 0.34238 0.34567 Eigenvalues --- 0.34627 0.34743 0.35062 0.35358 0.35467 Eigenvalues --- 0.35519 0.35565 0.35583 0.35628 0.35856 Eigenvalues --- 0.35902 0.36043 0.36326 0.36382 0.37375 Eigenvalues --- 0.37759 0.39398 0.39829 0.41791 0.42376 Eigenvalues --- 0.42924 0.43728 0.44558 0.44745 0.45163 Eigenvalues --- 0.45558 0.46205 0.47326 0.47617 0.48136 Eigenvalues --- 0.48197 0.48972 0.50114 0.51007 0.51369 Eigenvalues --- 0.52007 0.52933 0.54292 0.55784 0.56500 Eigenvalues --- 0.62034 0.63966 1.27958 Eigenvalue 1 is 1.41D-06 Eigenvector: D74 D76 D15 D16 D14 1 -0.24467 -0.23815 0.22198 0.21361 0.20589 D54 D55 D56 D73 D60 1 0.17350 0.16559 0.16220 -0.15247 0.14802 Eigenvalue 2 is 5.76D-05 Eigenvector: D6 D74 D5 D7 D76 1 -0.29738 0.27989 -0.27924 -0.26224 0.24187 D73 D32 D75 D38 D30 1 0.22699 -0.20980 0.18897 -0.17337 -0.16140 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-2.12735254D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.26295 -0.30756 0.04461 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00082951 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 -0.00001 0.00000 -0.00001 3.28311 R2 3.25236 0.00000 -0.00001 0.00004 0.00003 3.25239 R3 2.56799 -0.00000 0.00000 -0.00004 -0.00004 2.56795 R4 2.53436 -0.00000 0.00000 0.00002 0.00002 2.53438 R5 2.65095 -0.00000 -0.00001 -0.00001 -0.00002 2.65093 R6 1.84004 0.00000 -0.00000 0.00005 0.00004 1.84009 R7 2.55414 -0.00000 -0.00001 0.00006 0.00005 2.55419 R8 2.54570 0.00000 0.00000 -0.00007 -0.00007 2.54563 R9 2.72666 -0.00000 -0.00000 0.00001 0.00001 2.72667 R10 2.48936 0.00000 -0.00000 0.00001 0.00000 2.48937 R11 2.56827 0.00000 -0.00000 0.00002 0.00001 2.56828 R12 2.48546 0.00000 0.00000 -0.00005 -0.00005 2.48541 R13 2.45421 -0.00000 0.00000 -0.00001 -0.00001 2.45420 R14 2.60921 -0.00000 0.00001 0.00003 0.00003 2.60925 R15 2.18567 -0.00000 -0.00000 0.00003 0.00003 2.18570 R16 2.04181 -0.00000 0.00000 0.00002 0.00002 2.04183 R17 2.04205 0.00000 -0.00000 -0.00003 -0.00003 2.04202 R18 2.93058 0.00000 -0.00000 -0.00005 -0.00005 2.93053 R19 2.06057 -0.00000 -0.00001 -0.00006 -0.00006 2.06051 R20 2.05881 0.00000 -0.00000 -0.00003 -0.00003 2.05878 R21 2.95057 0.00000 0.00001 0.00011 0.00012 2.95069 R22 2.87829 -0.00000 -0.00001 0.00002 0.00002 2.87830 R23 2.89798 -0.00000 -0.00000 -0.00002 -0.00002 2.89796 R24 2.84359 -0.00000 -0.00001 -0.00004 -0.00004 2.84355 R25 2.06386 -0.00000 0.00000 -0.00003 -0.00003 2.06382 R26 2.06136 -0.00000 -0.00000 -0.00001 -0.00001 2.06135 R27 2.06391 -0.00000 0.00000 0.00002 0.00002 2.06393 R28 2.06258 -0.00000 0.00000 -0.00001 -0.00001 2.06257 R29 2.57710 -0.00000 0.00000 -0.00001 -0.00001 2.57710 R30 2.03926 -0.00000 0.00000 -0.00002 -0.00001 2.03925 R31 2.78286 -0.00000 0.00000 0.00001 0.00001 2.78287 R32 2.71121 -0.00000 0.00001 -0.00001 -0.00000 2.71120 R33 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 0.00000 -0.00000 0.00001 0.00001 2.64077 R35 2.61441 0.00000 0.00000 0.00001 0.00002 2.61442 R36 2.04903 0.00000 0.00000 -0.00001 -0.00001 2.04902 R37 2.64086 -0.00000 0.00001 0.00003 0.00003 2.64090 R38 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 0.00000 0.00003 0.00004 2.63933 R40 2.61617 -0.00000 -0.00000 0.00001 0.00001 2.61617 R41 2.04824 -0.00000 0.00000 0.00001 0.00002 2.04825 R42 2.04644 0.00000 0.00000 0.00003 0.00003 2.04648 R43 2.62958 -0.00000 -0.00000 0.00004 0.00004 2.62962 R44 2.63054 0.00000 0.00000 -0.00004 -0.00004 2.63050 R45 2.61577 -0.00000 -0.00000 0.00001 0.00001 2.61578 R46 2.04317 -0.00000 -0.00000 0.00002 0.00002 2.04319 R47 2.61484 0.00000 0.00000 0.00001 0.00001 2.61485 R48 2.62515 0.00000 -0.00000 0.00001 0.00001 2.62516 R49 2.04654 0.00000 0.00000 -0.00000 0.00000 2.04654 R50 2.61110 0.00000 -0.00000 0.00001 0.00000 2.61111 R51 2.04715 0.00000 0.00000 -0.00000 -0.00000 2.04714 A1 1.55983 0.00000 0.00001 0.00002 0.00002 1.55986 A2 1.87130 -0.00000 0.00001 0.00012 0.00013 1.87143 A3 1.91139 -0.00000 0.00000 0.00003 0.00003 1.91142 A4 2.10248 0.00000 -0.00000 -0.00006 -0.00007 2.10241 A5 2.26616 0.00000 -0.00001 0.00008 0.00008 2.26623 A6 1.78736 0.00000 0.00000 -0.00009 -0.00009 1.78727 A7 1.78767 -0.00000 0.00000 -0.00006 -0.00006 1.78761 A8 1.96260 0.00000 -0.00001 0.00003 0.00002 1.96262 A9 2.00995 0.00000 -0.00000 0.00007 0.00007 2.01002 A10 2.12365 0.00000 0.00000 -0.00005 -0.00005 2.12360 A11 2.14956 -0.00000 -0.00000 -0.00002 -0.00002 2.14955 A12 1.92835 0.00000 -0.00001 0.00005 0.00005 1.92840 A13 2.14303 -0.00000 0.00001 0.00000 0.00001 2.14304 A14 2.21180 -0.00000 -0.00000 -0.00005 -0.00006 2.21175 A15 1.95291 0.00000 0.00000 -0.00001 -0.00001 1.95290 A16 1.91093 0.00000 0.00001 -0.00009 -0.00008 1.91085 A17 1.85398 -0.00000 -0.00001 0.00000 -0.00001 1.85398 A18 1.92480 -0.00000 -0.00000 -0.00002 -0.00002 1.92478 A19 1.91806 -0.00000 -0.00000 0.00011 0.00010 1.91816 A20 1.90136 0.00000 0.00000 0.00001 0.00001 1.90137 A21 1.91807 0.00000 -0.00000 -0.00006 -0.00007 1.91800 A22 1.92542 0.00000 0.00001 0.00005 0.00006 1.92548 A23 1.86602 -0.00000 -0.00001 -0.00010 -0.00011 1.86591 A24 1.91940 -0.00000 -0.00001 0.00003 0.00002 1.91942 A25 1.90638 -0.00000 0.00001 0.00000 0.00001 1.90639 A26 1.92782 0.00000 -0.00000 0.00008 0.00008 1.92790 A27 1.93838 0.00000 0.00001 -0.00003 -0.00002 1.93836 A28 1.92828 -0.00000 -0.00001 0.00003 0.00002 1.92831 A29 1.88524 -0.00000 -0.00001 0.00000 -0.00001 1.88523 A30 1.91050 0.00000 0.00001 -0.00001 0.00000 1.91051 A31 1.90815 -0.00000 0.00000 -0.00003 -0.00003 1.90812 A32 1.89248 -0.00000 0.00000 0.00003 0.00003 1.89251 A33 1.91399 0.00000 0.00001 0.00005 0.00005 1.91404 A34 1.93145 -0.00000 0.00000 -0.00004 -0.00004 1.93141 A35 1.92999 0.00000 -0.00001 0.00004 0.00004 1.93003 A36 1.90150 0.00000 -0.00000 -0.00003 -0.00003 1.90146 A37 1.89358 -0.00000 0.00000 -0.00001 -0.00001 1.89357 A38 1.89262 0.00000 0.00000 -0.00001 -0.00001 1.89262 A39 1.98377 -0.00000 0.00000 -0.00002 -0.00002 1.98375 A40 2.13779 0.00000 0.00000 0.00013 0.00013 2.13792 A41 2.16149 -0.00000 -0.00001 -0.00010 -0.00010 2.16138 A42 1.92862 -0.00000 -0.00000 -0.00002 -0.00002 1.92860 A43 2.11513 0.00000 0.00000 0.00008 0.00008 2.11521 A44 2.23918 0.00000 0.00000 -0.00007 -0.00007 2.23911 A45 1.98987 0.00000 0.00000 -0.00000 -0.00000 1.98987 A46 2.08303 -0.00000 0.00000 -0.00005 -0.00005 2.08298 A47 2.21022 0.00000 -0.00000 0.00006 0.00006 2.21028 A48 2.11537 0.00000 -0.00000 0.00005 0.00005 2.11542 A49 2.09193 -0.00000 -0.00000 -0.00008 -0.00008 2.09185 A50 2.07588 0.00000 0.00000 0.00003 0.00003 2.07592 A51 2.10804 -0.00000 -0.00000 -0.00002 -0.00002 2.10802 A52 2.09622 0.00000 0.00000 -0.00003 -0.00003 2.09619 A53 2.07873 0.00000 -0.00000 0.00005 0.00005 2.07879 A54 2.09142 0.00000 -0.00000 0.00000 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0.00001 0.00001 -0.00038 D98 -3.13678 -0.00000 0.00000 0.00003 0.00003 -3.13675 D99 3.13961 0.00000 -0.00000 0.00002 0.00002 3.13963 D100 0.00323 -0.00000 -0.00000 0.00004 0.00004 0.00326 D101 -3.11103 -0.00000 -0.00001 0.00008 0.00008 -3.11095 D102 0.01925 -0.00000 -0.00002 0.00009 0.00007 0.01931 D103 -0.00133 0.00000 0.00000 0.00016 0.00016 -0.00117 D104 3.12895 0.00000 -0.00001 0.00017 0.00015 3.12910 D105 -0.02424 0.00000 0.00001 -0.00011 -0.00010 -0.02434 D106 3.10848 -0.00000 0.00002 -0.00023 -0.00021 3.10827 D107 -3.13341 -0.00000 0.00000 -0.00019 -0.00018 -3.13359 D108 -0.00069 -0.00000 0.00001 -0.00031 -0.00030 -0.00099 D109 -3.14079 -0.00000 -0.00001 -0.00008 -0.00009 -3.14088 D110 0.00245 0.00000 -0.00001 0.00010 0.00009 0.00255 D111 0.01220 -0.00000 0.00000 -0.00008 -0.00008 0.01212 D112 -3.12774 0.00000 0.00001 0.00010 0.00010 -3.12764 D113 -3.14141 -0.00000 0.00001 -0.00005 -0.00004 -3.14145 D114 -0.00178 0.00000 0.00001 0.00005 0.00006 -0.00172 D115 -0.00147 -0.00000 0.00000 -0.00023 -0.00022 -0.00170 D116 3.13816 0.00000 0.00000 -0.00013 -0.00012 3.13804 D117 -0.00055 0.00000 0.00001 0.00009 0.00009 -0.00046 D118 3.14121 0.00000 0.00000 0.00009 0.00010 3.14131 D119 -3.14015 -0.00000 0.00001 -0.00002 -0.00001 -3.14016 D120 0.00162 -0.00000 0.00000 -0.00001 -0.00001 0.00161 D121 3.13449 0.00000 -0.00001 0.00007 0.00006 3.13455 D122 0.00165 0.00000 -0.00001 0.00019 0.00017 0.00182 D123 -0.00727 -0.00000 -0.00000 0.00006 0.00006 -0.00721 D124 -3.14011 -0.00000 -0.00001 0.00018 0.00017 -3.13995 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.003780 0.000006 NO RMS Displacement 0.000830 0.000004 NO Predicted change in Energy=-8.896643D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003907 7.876803 6.631531 2 9 0 -2.036803 10.798800 2.859420 3 9 0 2.343148 9.516255 -0.056547 4 8 0 1.068252 8.394193 4.423104 5 7 0 1.132060 11.116687 5.112238 6 7 0 2.111299 10.810983 5.992303 7 7 0 2.805228 12.411332 4.556207 8 7 0 -0.505897 7.375359 6.475141 9 7 0 3.790569 4.381901 12.016684 10 6 0 3.087327 11.613315 5.619537 11 6 0 1.570712 12.065545 4.262590 12 6 0 -0.112792 10.387159 5.120593 13 6 0 -0.074054 9.166449 4.164949 14 6 0 -1.363568 8.305077 4.347394 15 6 0 -1.347497 7.085266 3.418135 16 6 0 -1.492863 7.846410 5.774683 17 6 0 -2.215775 7.206637 8.006987 18 6 0 -0.890381 7.012994 7.750815 19 6 0 3.003693 4.831253 11.297873 20 6 0 0.112309 6.460940 8.677361 21 6 0 -0.128967 6.399476 10.053070 22 6 0 0.812826 5.864568 10.913853 23 6 0 2.024456 5.385919 10.408027 24 6 0 2.279899 5.452620 9.036532 25 6 0 1.329906 5.986207 8.182476 26 6 0 0.038999 9.657940 2.727733 27 6 0 1.155415 9.345909 1.957918 28 6 0 1.257996 9.831512 0.665746 29 6 0 0.284374 10.630950 0.093345 30 6 0 -0.834687 10.950468 0.851908 31 6 0 -0.934138 10.461510 2.140409 32 1 0 4.036618 11.629642 6.135325 33 1 0 0.961148 12.462603 3.463555 34 1 0 0.964028 8.013865 5.313409 35 1 0 -2.225121 8.931570 4.106612 36 1 0 -2.763524 6.975496 8.907572 37 1 0 -1.054257 6.790848 10.460944 38 1 0 0.621323 5.822366 11.979833 39 1 0 3.221769 5.084300 8.646617 40 1 0 1.523293 6.035128 7.118057 41 1 0 1.942163 8.734120 2.377151 42 1 0 0.408783 10.990859 -0.920480 43 1 0 -1.631722 11.571947 0.461984 44 1 0 -0.928460 11.056556 4.845801 45 1 0 -0.261612 10.050775 6.146078 46 1 0 -0.449802 6.494061 3.603894 47 1 0 -2.226014 6.459201 3.588786 48 1 0 -1.345111 7.399235 2.372807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.868489 0.000000 3 F 8.718325 5.415880 0.000000 4 O 4.661258 4.227128 4.790789 0.000000 5 N 5.469125 3.901017 5.544768 2.809084 0.000000 6 N 5.931556 5.198254 6.190207 3.064507 1.351621 7 N 7.656042 5.378160 5.465574 4.378608 2.187411 8 N 2.552638 5.209325 7.440661 2.779717 4.305571 9 N 9.347680 12.609137 13.199224 9.009548 10.004818 10 C 7.217256 5.876936 6.096671 3.983825 2.080159 11 C 6.639622 4.072799 5.074493 3.709050 1.347089 12 C 4.116233 2.997360 5.795937 2.419353 1.442892 13 C 4.041196 2.867291 4.877115 1.402813 2.481027 14 C 2.844541 2.980934 5.882295 2.434630 3.836443 15 C 3.700830 3.818068 5.621742 2.925593 5.026982 16 C 1.737345 4.184643 7.176810 2.947226 4.245441 17 C 1.721091 6.279579 9.546658 5.003932 5.905596 18 C 2.542824 6.290656 8.813451 4.100928 5.281349 19 C 8.193985 11.498944 12.300749 7.981412 9.015086 20 C 3.987592 7.568630 9.518022 4.769696 5.951973 21 C 4.706877 8.645373 10.864161 6.091694 6.946516 22 C 6.079048 9.866151 11.663035 6.970945 7.832331 23 C 6.763939 10.137780 11.254712 6.766339 7.853882 24 C 6.291208 9.239711 9.959980 5.603986 6.985648 25 C 4.976114 7.926582 9.020498 4.472106 5.982251 26 C 5.260359 2.372310 3.616821 2.351744 3.001431 27 C 6.426578 3.621306 2.344738 2.643956 3.617449 28 C 7.587839 4.074746 1.341137 4.027360 4.630208 29 C 7.819592 3.614860 2.345967 4.936027 5.113101 30 C 6.896157 2.344822 3.602900 4.786351 4.695331 31 C 5.579860 1.358901 4.057182 3.673427 3.678342 32 H 7.993686 6.950416 6.758219 4.712858 3.121904 33 H 6.840124 3.481512 4.793956 4.181407 2.135147 34 H 4.183389 4.773145 5.744177 0.973732 3.113873 35 H 2.845041 2.253331 6.208287 3.351901 4.129973 36 H 2.459776 7.192074 10.624923 6.066767 6.835905 37 H 4.432249 8.649407 11.383665 6.597823 7.218139 38 H 6.779922 10.724387 12.707633 7.994885 8.686458 39 H 7.114611 9.685027 9.806082 5.781962 7.297151 40 H 4.911621 7.314564 8.016567 3.610405 5.477100 41 H 6.580149 4.508621 2.587549 2.250599 3.716664 42 H 8.853061 4.506154 2.581202 5.977581 6.077224 43 H 7.321223 2.551381 4.504923 5.751387 5.428684 44 H 4.196087 2.289229 6.091713 3.354655 2.078545 45 H 3.532989 3.809588 6.748558 2.735222 2.036495 46 H 4.195476 4.647967 5.507545 2.566339 5.113322 47 H 3.445724 4.404532 6.596307 3.910559 5.940517 48 H 4.595259 3.503181 4.897631 3.319334 5.240259 6 7 8 9 10 6 N 0.000000 7 N 2.259431 0.000000 8 N 4.345844 6.325099 0.000000 9 N 8.969181 11.004607 7.624244 0.000000 10 C 1.317316 1.359074 5.621706 9.680464 0.000000 11 C 2.204102 1.315222 5.586191 11.139664 2.084692 12 C 2.426126 3.595921 3.325699 9.942606 3.463115 13 C 3.289298 4.355756 2.954908 9.973813 4.254093 14 C 4.589116 5.855236 2.475335 10.038647 5.689749 15 C 5.698296 6.848892 3.183980 10.375112 6.709475 16 C 4.671834 6.387236 1.298705 8.881444 5.932266 17 C 5.981122 8.012939 2.301891 7.754545 7.296685 18 C 5.150452 7.280460 1.380753 6.857958 6.444180 19 C 8.043794 10.146283 6.484477 1.156624 8.845725 20 C 5.488932 7.722881 2.463354 5.385450 6.689393 21 C 6.400781 8.658372 3.727733 4.825884 7.562067 22 C 7.097514 9.340742 4.870696 3.504496 8.139486 23 C 6.995533 9.176592 5.082140 2.591328 7.927155 24 C 6.165047 8.292946 4.244797 3.508542 7.090977 25 C 5.355921 7.523871 2.866165 4.830094 6.428182 26 C 4.035015 4.310047 4.421556 11.322344 4.634471 27 C 4.397319 4.343939 5.200801 11.522334 4.720261 28 C 5.482672 4.917833 6.549281 12.843519 5.573268 29 C 6.178007 5.426012 7.207686 13.910788 6.273786 30 C 5.926377 5.394899 6.671601 13.754682 6.209013 31 C 4.922794 4.860118 5.338317 12.522991 5.440879 32 H 2.097025 2.149645 6.232884 9.337059 1.080489 33 H 3.231913 2.144096 6.091135 12.102040 3.144867 34 H 3.098547 4.827120 1.979392 8.131076 4.190244 35 H 5.088472 6.133130 3.314733 10.929650 6.140260 36 H 6.853732 8.915923 3.342677 7.703859 8.158001 37 H 6.793451 9.019500 4.065584 5.629893 7.990502 38 H 7.934534 10.163372 5.829583 3.481439 8.948163 39 H 6.408855 8.401807 4.884644 3.489162 7.197869 40 H 4.941848 6.990166 2.515387 5.645373 5.983973 41 H 4.172684 4.360626 4.963140 10.736806 4.484889 42 H 7.121621 6.144493 8.282735 14.915932 7.094637 43 H 6.721138 6.095388 7.418686 14.649542 6.990814 44 H 3.258053 3.982425 4.047780 10.873905 4.127371 45 H 2.496450 4.183948 2.706624 9.111549 3.732849 46 H 5.558736 6.820280 3.003980 9.654895 6.540707 47 H 6.597513 7.853481 3.482700 10.561435 7.675964 48 H 6.057024 6.863940 4.187362 11.335073 6.924322 11 12 13 14 15 11 C 0.000000 12 C 2.527318 0.000000 13 C 3.334598 1.550770 0.000000 14 C 4.770567 2.548988 1.561440 0.000000 15 C 5.833715 3.914761 2.551610 1.533532 0.000000 16 C 5.428905 2.964428 2.519279 1.504741 2.480683 17 C 7.208812 4.782209 4.815505 3.914773 4.671852 18 C 6.614602 4.348298 4.261713 3.671056 4.357326 19 C 10.192332 8.873521 8.896352 8.913450 9.279208 20 C 7.282084 5.302496 5.264635 4.932309 5.493658 21 C 8.277856 6.342807 6.506083 6.140870 6.780669 22 C 9.125010 7.407595 7.565493 7.335609 7.895751 23 C 9.087887 7.585328 7.594221 7.532029 7.944586 24 C 8.186833 6.738636 6.562465 6.587820 6.884033 25 C 7.237530 5.552016 5.312774 5.228748 5.574527 26 C 3.240137 2.506108 1.523132 2.533917 3.002946 27 C 3.588928 3.563013 2.532742 3.624666 3.675230 28 C 4.245702 4.693982 3.802773 4.770444 4.680396 29 C 4.592966 5.048802 4.341796 5.120775 5.127291 30 C 4.319964 4.365789 3.838948 4.415454 4.667792 31 C 3.653882 3.092189 2.552585 3.115349 3.633522 32 H 3.126954 4.448713 5.181440 6.588735 7.551369 33 H 1.080592 2.864714 3.525369 4.844636 5.852150 34 H 4.229467 2.613282 1.930032 2.536867 3.130097 35 H 4.924883 2.758410 2.164638 1.092127 2.157096 36 H 8.140642 5.745175 5.875883 4.952058 5.670194 37 H 8.551753 6.506855 6.800282 6.305874 7.055057 38 H 9.971683 8.271967 8.528708 8.267876 8.875463 39 H 8.407346 7.188356 6.900126 7.062722 7.226277 40 H 6.672471 5.060318 4.591028 4.600349 4.799338 41 H 3.845939 3.805503 2.729150 3.872183 3.824165 42 H 5.419340 6.093526 5.424315 6.172938 6.096045 43 H 4.994379 5.041181 4.682381 5.083381 5.380513 44 H 2.757545 1.090375 2.183135 2.829906 4.240869 45 H 3.311228 1.089459 2.177632 2.738071 4.173136 46 H 5.963035 4.191677 2.756379 2.160449 1.090819 47 H 6.804427 4.716035 3.506007 2.174065 1.092186 48 H 5.817882 4.242243 2.819646 2.172530 1.091464 16 17 18 19 20 16 C 0.000000 17 C 2.432096 0.000000 18 C 2.227704 1.363741 0.000000 19 C 7.734069 6.611749 5.701354 0.000000 20 C 3.594669 2.534845 1.472630 4.228838 0.000000 21 C 4.717883 3.031951 2.501306 3.717852 1.398058 22 C 5.971178 4.407203 3.771553 2.452573 2.418322 23 C 6.316125 5.201881 4.266665 1.434707 2.794134 24 C 5.532054 4.934330 3.760121 2.454311 2.417469 25 C 4.150403 3.753944 2.484008 3.720375 1.397435 26 C 3.861625 6.242068 5.752463 10.272956 6.754573 27 C 4.881554 7.247941 6.571562 10.537221 7.386612 28 C 6.132625 8.535272 7.921980 11.878223 8.766945 29 C 6.571898 8.977884 8.550234 12.906303 9.544838 30 C 5.856798 8.192608 7.943659 12.700242 9.071404 31 C 4.512081 6.830339 6.585654 11.448383 7.735073 32 H 6.709550 7.884067 6.942519 8.598659 6.969766 33 H 5.716005 7.639423 7.176837 11.125917 7.995265 34 H 2.505420 4.244776 3.222038 7.078353 3.801734 35 H 2.120432 4.264787 4.329281 9.791186 5.697309 36 H 3.491141 1.079124 2.201853 6.600918 2.930560 37 H 4.823653 2.746617 2.724152 4.583386 2.156591 38 H 6.860789 5.074331 4.646229 2.668907 3.401940 39 H 6.172926 5.871995 4.629482 2.672219 3.400710 40 H 3.765979 4.017867 2.680006 4.594754 2.145605 41 H 4.912297 7.163568 6.313624 9.794820 6.943224 42 H 7.637345 10.045313 9.628219 13.927041 10.617280 43 H 6.490276 8.736368 8.629061 13.577206 9.831402 44 H 3.389161 5.145110 4.979051 9.790070 6.073199 45 H 2.552085 3.920569 3.492656 8.027866 4.408416 46 H 2.762092 4.797255 4.202422 8.595864 5.104619 47 H 2.690726 4.480990 4.406029 9.456748 5.600121 48 H 3.434320 5.704308 5.411001 10.254923 6.538492 21 22 23 24 25 21 C 0.000000 22 C 1.383492 0.000000 23 C 2.406352 1.397503 0.000000 24 C 2.780741 2.417920 1.396674 0.000000 25 C 2.407950 2.782551 2.407452 1.384418 0.000000 26 C 8.019124 9.055443 9.009946 7.906155 6.700916 27 C 8.709913 9.614878 9.372358 8.156527 7.075533 28 C 10.090807 10.998115 10.736052 9.502054 8.443504 29 C 10.829236 11.835585 11.701749 10.525104 9.386204 30 C 10.289360 11.394008 11.421835 10.339973 9.114086 31 C 8.930768 10.057688 10.142407 9.109090 7.852440 32 H 7.749546 8.152500 7.828720 7.046890 6.585247 33 H 9.020618 9.953040 9.971749 9.051907 8.021714 34 H 5.124966 6.000610 5.829730 4.706712 3.532253 35 H 6.794535 8.060654 8.386798 7.530099 6.158412 36 H 2.929991 4.248482 5.263352 5.269904 4.273245 37 H 1.084294 2.132867 3.384539 3.864764 3.394569 38 H 2.146721 1.083867 2.151707 3.398618 3.866375 39 H 3.864613 3.398851 2.151069 1.083888 2.146628 40 H 3.387774 3.865478 3.390655 2.142968 1.082949 41 H 8.286125 9.076619 8.701276 7.431666 6.451952 42 H 11.907509 12.903239 12.742090 11.546223 10.428750 43 H 11.000075 12.156955 12.270223 11.236984 9.978864 44 H 7.031588 8.173743 8.474326 7.698045 6.476269 45 H 5.349221 6.435094 6.719465 5.996418 4.816696 46 H 6.457844 7.444864 7.324354 6.168421 4.938490 47 H 6.796185 7.952657 8.106817 7.141036 5.828402 48 H 7.839959 8.942112 8.942717 7.831681 6.550161 26 27 28 29 30 26 C 0.000000 27 C 1.391533 0.000000 28 C 2.401640 1.384211 0.000000 29 C 2.819036 2.426248 1.383722 0.000000 30 C 2.439810 2.785386 2.380345 1.389175 0.000000 31 C 1.392003 2.375732 2.716060 2.388295 1.381740 32 H 5.610725 5.564844 6.392988 7.182078 7.218405 33 H 3.042683 3.466765 3.852077 3.895034 3.511734 34 H 3.200684 3.615285 4.999102 5.878787 5.635956 35 H 2.748665 4.026982 4.978108 5.029093 4.074599 36 H 7.296578 8.323139 9.605059 10.017117 9.187738 37 H 8.319734 9.149450 10.513708 11.136671 10.473024 38 H 10.032551 10.636700 12.020282 12.826715 12.338886 39 H 8.129046 8.195719 9.491402 10.609057 10.565237 40 H 5.882418 6.141957 7.491010 8.485464 8.305737 41 H 2.144385 1.081210 2.145055 3.400294 3.866453 42 H 3.901651 3.398308 2.140412 1.082984 2.165458 43 H 3.404166 3.867971 3.379512 2.166286 1.083301 44 H 2.716306 3.950788 4.873827 4.923206 3.996402 45 H 3.453949 4.477218 5.691337 6.104939 5.400564 46 H 3.319144 3.663195 4.763178 5.475110 5.251774 47 H 4.012933 4.735702 5.661711 5.993634 5.440383 48 H 2.672730 3.195983 3.950468 4.277284 3.896784 31 32 33 34 35 31 C 0.000000 32 H 6.483232 0.000000 33 H 3.057318 4.158208 0.000000 34 H 4.434177 4.815620 4.818011 0.000000 35 H 2.805942 7.113693 4.799377 3.531177 0.000000 36 H 7.829013 8.694156 8.580142 5.281180 5.212036 37 H 9.095026 8.248753 9.230066 5.662717 6.806698 38 H 10.988876 8.918911 10.804407 7.025762 8.930677 39 H 9.408331 7.057767 9.295907 4.978958 8.067325 40 H 7.099917 6.211373 7.415108 2.735861 5.613268 41 H 3.363486 5.186006 4.005527 3.177597 4.516224 42 H 3.384183 7.959498 4.657349 6.930524 6.037366 43 H 2.129977 8.019987 4.065177 6.552418 4.539497 44 H 2.770065 5.161715 2.730969 3.613605 2.596786 45 H 4.082447 4.579051 3.808934 2.518835 3.044242 46 H 4.256410 7.273946 6.134653 2.689082 3.057112 47 H 4.448058 8.511103 6.798126 3.945589 2.526015 48 H 3.098458 7.811267 5.669767 3.789067 2.475590 36 37 38 39 40 36 H 0.000000 37 H 2.317035 0.000000 38 H 4.714413 2.460193 0.000000 39 H 6.282392 4.948585 4.291549 0.000000 40 H 4.739563 4.288330 4.949311 2.474952 0.000000 41 H 8.239093 8.837565 10.120990 7.366463 5.471399 42 H 11.080492 12.219550 13.898798 11.590068 9.508917 43 H 9.681751 11.098269 13.068846 11.516690 9.214868 44 H 6.043219 7.052795 8.982928 8.206001 6.032329 45 H 4.831434 5.465664 7.258906 6.561441 4.500673 46 H 5.806384 6.890035 8.470823 6.395069 4.056238 47 H 5.370751 6.979224 8.883837 7.559785 5.166517 48 H 6.700344 8.116199 9.932187 8.097901 5.710160 41 42 43 44 45 41 H 0.000000 42 H 4.280012 0.000000 43 H 4.949119 2.532298 0.000000 44 H 4.441669 5.919674 4.469682 0.000000 45 H 4.560155 7.160267 6.041530 1.773979 0.000000 46 H 3.499180 6.436484 6.087155 4.752664 4.375880 47 H 4.900716 6.914591 6.022478 4.939576 4.826803 48 H 3.547973 5.178963 4.598360 4.434558 4.737321 46 47 48 46 H 0.000000 47 H 1.776618 0.000000 48 H 1.771015 1.771513 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2337640 0.0735411 0.0655875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1288878075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0877816028 Hartrees. 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-44707.chk" B after Tr= 0.000290 0.000042 -0.000058 Rot= 1.000000 -0.000002 0.000004 -0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827032 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008085 -0.000004008 -0.000000635 2 9 -0.000010643 0.000003985 0.000013301 3 9 -0.000009598 -0.000000401 0.000002551 4 8 0.000004660 -0.000030309 0.000010776 5 7 -0.000022072 -0.000022787 0.000065325 6 7 0.000005841 0.000016616 -0.000049632 7 7 0.000022589 -0.000010819 0.000024213 8 7 -0.000001831 -0.000024024 0.000019209 9 7 -0.000028536 0.000021936 -0.000021671 10 6 0.000040141 -0.000001928 0.000022223 11 6 -0.000021714 0.000012601 -0.000027592 12 6 0.000007099 0.000013672 -0.000023248 13 6 0.000003208 -0.000019065 0.000012521 14 6 0.000024714 0.000008443 -0.000022324 15 6 -0.000014024 -0.000012512 0.000001530 16 6 0.000015214 0.000026760 0.000020130 17 6 0.000010395 -0.000011335 -0.000014296 18 6 0.000007709 0.000015099 -0.000007717 19 6 0.000024999 -0.000030335 0.000016780 20 6 -0.000001709 -0.000001814 -0.000009462 21 6 0.000009350 0.000000853 -0.000006279 22 6 0.000011110 -0.000000164 -0.000008474 23 6 -0.000007254 0.000016911 -0.000004900 24 6 -0.000003087 -0.000001424 0.000012179 25 6 0.000003136 -0.000006675 -0.000003361 26 6 -0.000001157 -0.000023436 -0.000009700 27 6 -0.000005305 0.000001108 0.000005566 28 6 0.000006392 0.000012964 0.000011906 29 6 -0.000003795 -0.000010126 0.000000279 30 6 0.000002766 -0.000000290 -0.000009144 31 6 0.000011409 0.000011342 -0.000007825 32 1 -0.000007342 0.000006553 0.000000382 33 1 -0.000008212 -0.000002565 -0.000013211 34 1 -0.000008637 0.000019536 -0.000011775 35 1 -0.000007760 0.000010039 -0.000003879 36 1 -0.000007764 0.000005715 0.000004134 37 1 -0.000004712 -0.000001978 0.000004015 38 1 -0.000002213 -0.000002103 -0.000000168 39 1 -0.000005423 0.000003177 0.000002076 40 1 0.000002030 -0.000000395 0.000013133 41 1 -0.000003238 0.000007738 -0.000004616 42 1 0.000000820 0.000000173 0.000000251 43 1 -0.000003020 -0.000000311 0.000001077 44 1 -0.000025326 0.000011772 -0.000006362 45 1 -0.000003267 -0.000013834 0.000005700 46 1 0.000005524 0.000000644 0.000004149 47 1 0.000005180 0.000001446 -0.000004305 48 1 0.000001438 0.000003555 -0.000002827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065325 RMS 0.000014239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041836 RMS 0.000009107 Search for a local minimum. Step number 99 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 DE= 6.50D-08 DEPred=-8.90D-10 R=-7.31D+01 Trust test=-7.31D+01 RLast= 2.93D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00000 0.00006 0.00230 0.00307 0.00373 Eigenvalues --- 0.00409 0.00687 0.00925 0.01077 0.01496 Eigenvalues --- 0.01586 0.01782 0.01860 0.01925 0.01939 Eigenvalues --- 0.02087 0.02104 0.02113 0.02176 0.02184 Eigenvalues --- 0.02200 0.02208 0.02217 0.02238 0.02257 Eigenvalues --- 0.02297 0.02365 0.02374 0.02454 0.02472 Eigenvalues --- 0.02734 0.03148 0.03789 0.04158 0.04794 Eigenvalues --- 0.04904 0.05001 0.05303 0.05321 0.05529 Eigenvalues --- 0.05611 0.05794 0.06140 0.06661 0.07396 Eigenvalues --- 0.07810 0.07976 0.08277 0.09592 0.11988 Eigenvalues --- 0.12716 0.13910 0.14377 0.14973 0.15042 Eigenvalues --- 0.15253 0.15558 0.15853 0.15912 0.15938 Eigenvalues --- 0.15987 0.16011 0.16047 0.16141 0.17276 Eigenvalues --- 0.18135 0.18348 0.20300 0.20540 0.20778 Eigenvalues --- 0.21646 0.21963 0.22368 0.22654 0.22897 Eigenvalues --- 0.23296 0.23437 0.23626 0.24056 0.24292 Eigenvalues --- 0.24836 0.24982 0.25207 0.25569 0.26816 Eigenvalues --- 0.27404 0.27756 0.29202 0.29697 0.30731 Eigenvalues --- 0.31612 0.33105 0.33947 0.34271 0.34556 Eigenvalues --- 0.34616 0.34803 0.35140 0.35407 0.35492 Eigenvalues --- 0.35551 0.35590 0.35615 0.35761 0.35845 Eigenvalues --- 0.36018 0.36186 0.36306 0.36983 0.37369 Eigenvalues --- 0.38099 0.39157 0.39821 0.41632 0.42350 Eigenvalues --- 0.42878 0.43652 0.44698 0.44930 0.45129 Eigenvalues --- 0.45754 0.46031 0.47239 0.47742 0.47785 Eigenvalues --- 0.48104 0.48703 0.50182 0.50968 0.51247 Eigenvalues --- 0.51924 0.52829 0.54590 0.55848 0.56606 Eigenvalues --- 0.63621 0.63760 1.29171 Eigenvalue 1 is 3.59D-06 Eigenvector: D74 D76 D65 D63 D66 1 0.25801 0.25332 -0.21626 -0.19684 -0.19383 D71 D72 D77 D54 D64 1 -0.19298 -0.18849 0.18300 -0.17782 -0.17441 Eigenvalue 2 is 5.60D-05 Eigenvector: D16 D15 D14 D75 D73 1 0.29556 0.29275 0.25787 -0.23949 -0.23830 D76 D67 D74 D65 D63 1 -0.23027 -0.22964 -0.22908 -0.22868 -0.21243 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.33902199D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. 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=T Rises=F RFO-DIIS coefs: 0.00546 0.88893 0.08762 0.01798 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00083037 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 -0.00000 0.00002 -0.00001 0.00001 3.28311 R2 3.25239 -0.00001 -0.00003 -0.00000 -0.00003 3.25236 R3 2.56795 0.00002 0.00004 0.00000 0.00004 2.56799 R4 2.53438 -0.00001 -0.00002 -0.00000 -0.00002 2.53436 R5 2.65093 0.00000 0.00002 -0.00000 0.00002 2.65095 R6 1.84009 -0.00002 -0.00004 -0.00000 -0.00004 1.84004 R7 2.55419 -0.00000 -0.00005 -0.00001 -0.00005 2.55414 R8 2.54563 0.00002 0.00007 0.00000 0.00007 2.54570 R9 2.72667 0.00001 -0.00001 -0.00000 -0.00001 2.72666 R10 2.48937 0.00000 -0.00000 0.00000 -0.00000 2.48936 R11 2.56828 -0.00001 -0.00001 -0.00000 -0.00001 2.56826 R12 2.48541 0.00004 0.00005 0.00000 0.00005 2.48546 R13 2.45420 0.00001 0.00001 0.00000 0.00001 2.45421 R14 2.60925 -0.00002 -0.00004 -0.00000 -0.00004 2.60921 R15 2.18570 -0.00004 -0.00003 -0.00000 -0.00003 2.18567 R16 2.04183 -0.00001 -0.00002 0.00000 -0.00002 2.04181 R17 2.04202 0.00001 0.00003 0.00000 0.00003 2.04206 R18 2.93053 0.00000 0.00005 0.00000 0.00005 2.93059 R19 2.06051 0.00003 0.00006 -0.00000 0.00006 2.06057 R20 2.05878 0.00001 0.00003 0.00000 0.00003 2.05881 R21 2.95069 -0.00004 -0.00013 0.00001 -0.00012 2.95058 R22 2.87830 -0.00000 -0.00002 -0.00000 -0.00002 2.87829 R23 2.89796 0.00001 0.00002 -0.00000 0.00002 2.89797 R24 2.84355 0.00001 0.00005 -0.00000 0.00004 2.84359 R25 2.06382 0.00001 0.00003 -0.00000 0.00003 2.06386 R26 2.06135 0.00000 0.00001 -0.00000 0.00001 2.06136 R27 2.06393 -0.00001 -0.00002 0.00000 -0.00002 2.06391 R28 2.06257 0.00000 0.00001 -0.00000 0.00001 2.06258 R29 2.57710 -0.00000 0.00001 0.00000 0.00001 2.57710 R30 2.03925 0.00001 0.00001 0.00000 0.00002 2.03926 R31 2.78287 -0.00000 -0.00001 0.00000 -0.00001 2.78286 R32 2.71120 -0.00000 0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 -0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64077 -0.00000 -0.00001 0.00000 -0.00001 2.64076 R35 2.61442 -0.00001 -0.00002 0.00000 -0.00001 2.61441 R36 2.04902 0.00000 0.00001 0.00000 0.00001 2.04903 R37 2.64090 -0.00002 -0.00003 0.00000 -0.00003 2.64086 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63933 -0.00002 -0.00004 -0.00000 -0.00004 2.63929 R40 2.61617 -0.00001 -0.00001 -0.00000 -0.00001 2.61616 R41 2.04825 -0.00001 -0.00002 -0.00000 -0.00002 2.04824 R42 2.04648 -0.00001 -0.00003 0.00000 -0.00003 2.04644 R43 2.62962 -0.00002 -0.00004 -0.00000 -0.00004 2.62958 R44 2.63050 0.00001 0.00003 0.00000 0.00004 2.63054 R45 2.61578 -0.00001 -0.00001 -0.00000 -0.00001 2.61577 R46 2.04319 -0.00001 -0.00002 -0.00000 -0.00002 2.04317 R47 2.61485 -0.00000 -0.00001 0.00000 -0.00001 2.61484 R48 2.62516 -0.00001 -0.00001 0.00000 -0.00001 2.62515 R49 2.04654 -0.00000 -0.00000 0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 -0.00000 -0.00000 2.61111 R51 2.04714 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55986 -0.00001 -0.00003 0.00000 -0.00002 1.55983 A2 1.87143 -0.00003 -0.00013 0.00000 -0.00013 1.87130 A3 1.91142 -0.00002 -0.00003 0.00000 -0.00003 1.91139 A4 2.10241 0.00002 0.00007 0.00000 0.00007 2.10248 A5 2.26623 -0.00001 -0.00008 -0.00000 -0.00008 2.26615 A6 1.78727 0.00004 0.00009 0.00000 0.00009 1.78736 A7 1.78761 0.00002 0.00005 0.00000 0.00005 1.78767 A8 1.96262 -0.00001 -0.00002 -0.00000 -0.00002 1.96260 A9 2.01002 -0.00002 -0.00007 -0.00000 -0.00007 2.00995 A10 2.12360 0.00001 0.00005 0.00000 0.00005 2.12365 A11 2.14955 0.00001 0.00002 0.00000 0.00002 2.14956 A12 1.92840 -0.00001 -0.00004 -0.00000 -0.00005 1.92835 A13 2.14304 0.00000 -0.00001 0.00000 -0.00001 2.14303 A14 2.21175 0.00001 0.00006 0.00000 0.00006 2.21180 A15 1.95290 0.00001 0.00001 0.00001 0.00001 1.95291 A16 1.91085 0.00000 0.00008 0.00001 0.00009 1.91093 A17 1.85398 -0.00000 0.00001 -0.00000 0.00001 1.85398 A18 1.92478 -0.00000 0.00002 -0.00001 0.00001 1.92479 A19 1.91816 -0.00001 -0.00010 -0.00000 -0.00010 1.91806 A20 1.90137 0.00000 -0.00001 -0.00000 -0.00002 1.90135 A21 1.91800 0.00000 0.00007 -0.00000 0.00007 1.91807 A22 1.92548 -0.00000 -0.00007 0.00001 -0.00006 1.92542 A23 1.86591 0.00002 0.00011 -0.00000 0.00011 1.86601 A24 1.91942 -0.00000 -0.00002 -0.00000 -0.00002 1.91940 A25 1.90639 -0.00000 -0.00001 -0.00000 -0.00001 1.90637 A26 1.92790 -0.00001 -0.00008 0.00000 -0.00008 1.92782 A27 1.93836 0.00000 0.00002 0.00001 0.00002 1.93838 A28 1.92831 -0.00000 -0.00002 -0.00001 -0.00002 1.92828 A29 1.88523 -0.00000 0.00001 -0.00000 0.00000 1.88523 A30 1.91051 0.00000 -0.00001 0.00001 0.00000 1.91051 A31 1.90812 0.00000 0.00003 0.00000 0.00003 1.90815 A32 1.89251 -0.00000 -0.00003 -0.00000 -0.00003 1.89248 A33 1.91404 -0.00001 -0.00005 0.00000 -0.00005 1.91399 A34 1.93141 0.00001 0.00004 -0.00000 0.00004 1.93145 A35 1.93003 -0.00000 -0.00004 -0.00000 -0.00004 1.92999 A36 1.90146 0.00000 0.00003 -0.00000 0.00003 1.90150 A37 1.89357 0.00000 0.00000 -0.00000 0.00000 1.89358 A38 1.89262 -0.00000 0.00001 0.00000 0.00001 1.89263 A39 1.98375 0.00000 0.00002 -0.00000 0.00002 1.98376 A40 2.13792 -0.00003 -0.00013 0.00001 -0.00012 2.13780 A41 2.16138 0.00002 0.00011 -0.00001 0.00010 2.16148 A42 1.92860 0.00001 0.00002 -0.00001 0.00002 1.92862 A43 2.11521 -0.00001 -0.00008 0.00001 -0.00008 2.11514 A44 2.23911 0.00000 0.00007 0.00000 0.00007 2.23918 A45 1.98987 0.00000 0.00000 0.00000 0.00001 1.98988 A46 2.08298 0.00001 0.00005 -0.00000 0.00005 2.08302 A47 2.21028 -0.00001 -0.00005 0.00000 -0.00005 2.21023 A48 2.11542 -0.00002 -0.00005 0.00000 -0.00005 2.11537 A49 2.09185 0.00002 0.00008 -0.00000 0.00008 2.09193 A50 2.07592 -0.00001 -0.00003 0.00000 -0.00003 2.07588 A51 2.10802 0.00000 0.00002 -0.00000 0.00002 2.10804 A52 2.09619 0.00000 0.00003 -0.00000 0.00003 2.09622 A53 2.07879 -0.00000 -0.00005 0.00000 -0.00005 2.07874 A54 2.09142 0.00000 -0.00000 -0.00000 -0.00000 2.09142 A55 2.10214 -0.00000 -0.00001 -0.00000 -0.00001 2.10213 A56 2.08958 0.00000 0.00001 0.00000 0.00001 2.08960 A57 2.09402 -0.00000 -0.00001 0.00000 -0.00000 2.09402 A58 2.09749 -0.00000 0.00002 -0.00000 0.00001 2.09750 A59 2.09167 0.00000 -0.00001 0.00000 -0.00001 2.09166 A60 2.09288 0.00000 0.00002 -0.00000 0.00002 2.09290 A61 2.08973 -0.00000 0.00000 0.00000 0.00000 2.08973 A62 2.10057 -0.00000 -0.00002 0.00000 -0.00002 2.10055 A63 2.10640 -0.00000 0.00000 -0.00000 0.00000 2.10640 A64 2.08097 0.00000 0.00003 -0.00000 0.00003 2.08099 A65 2.09581 -0.00000 -0.00003 0.00000 -0.00003 2.09578 A66 2.10505 0.00002 0.00003 -0.00000 0.00003 2.10508 A67 2.13237 -0.00002 -0.00002 0.00000 -0.00002 2.13234 A68 2.04531 0.00000 -0.00001 0.00000 -0.00001 2.04530 A69 2.09119 -0.00000 -0.00001 -0.00000 -0.00001 2.09118 A70 2.08998 0.00001 0.00003 0.00000 0.00003 2.09001 A71 2.10197 -0.00000 -0.00002 -0.00000 -0.00002 2.10194 A72 2.07174 -0.00000 -0.00001 -0.00000 -0.00001 2.07174 A73 2.07412 -0.00001 -0.00002 -0.00000 -0.00002 2.07411 A74 2.13732 0.00001 0.00002 0.00000 0.00002 2.13734 A75 2.06441 -0.00000 -0.00000 0.00000 -0.00000 2.06441 A76 2.09258 -0.00000 -0.00001 -0.00000 -0.00001 2.09257 A77 2.12620 0.00000 0.00001 0.00000 0.00001 2.12621 A78 2.07807 -0.00001 -0.00002 -0.00000 -0.00002 2.07805 A79 2.12715 0.00001 0.00004 0.00000 0.00004 2.12719 A80 2.07797 0.00000 -0.00002 -0.00000 -0.00002 2.07795 A81 2.07980 -0.00001 -0.00001 0.00000 -0.00000 2.07980 A82 2.05328 0.00000 -0.00001 -0.00000 -0.00001 2.05327 A83 2.15007 0.00000 0.00002 0.00000 0.00002 2.15009 A84 3.13962 -0.00001 -0.00012 0.00000 -0.00012 3.13950 A85 3.14467 -0.00001 -0.00013 -0.00001 -0.00014 3.14453 D1 -0.00096 0.00000 0.00007 0.00001 0.00008 -0.00088 D2 3.12355 -0.00000 -0.00019 -0.00002 -0.00021 3.12333 D3 0.00785 -0.00000 0.00001 0.00000 0.00001 0.00786 D4 -3.11133 -0.00000 -0.00025 0.00001 -0.00024 -3.11157 D5 1.15909 -0.00001 -0.00082 0.00001 -0.00081 1.15827 D6 -0.96022 -0.00000 -0.00080 0.00001 -0.00080 -0.96102 D7 -3.05714 0.00000 -0.00074 0.00000 -0.00074 -3.05788 D8 0.00879 0.00001 0.00017 0.00001 0.00018 0.00897 D9 3.07369 0.00000 -0.00034 -0.00001 -0.00035 3.07334 D10 -0.01094 -0.00001 -0.00017 -0.00001 -0.00017 -0.01112 D11 3.13181 -0.00001 -0.00026 0.00000 -0.00026 3.13155 D12 -3.06641 -0.00000 0.00040 0.00001 0.00041 -3.06600 D13 0.07634 -0.00000 0.00031 0.00002 0.00033 0.07667 D14 -1.59091 0.00001 0.00040 0.00002 0.00042 -1.59050 D15 2.55289 0.00000 0.00032 0.00002 0.00033 2.55322 D16 0.50237 -0.00000 0.00029 0.00002 0.00030 0.50267 D17 1.45648 0.00000 -0.00022 -0.00001 -0.00023 1.45626 D18 -0.68290 -0.00000 -0.00031 -0.00001 -0.00031 -0.68321 D19 -2.73342 -0.00001 -0.00033 -0.00001 -0.00034 -2.73376 D20 -0.00416 -0.00001 -0.00013 -0.00001 -0.00014 -0.00429 D21 3.13096 -0.00001 -0.00023 0.00000 -0.00023 3.13073 D22 -0.00211 0.00000 0.00003 0.00001 0.00004 -0.00208 D23 -3.13712 0.00000 0.00013 -0.00000 0.00013 -3.13699 D24 0.00773 0.00000 0.00008 0.00000 0.00008 0.00781 D25 -3.13508 0.00000 0.00018 -0.00001 0.00017 -3.13492 D26 -0.00621 -0.00000 -0.00013 -0.00002 -0.00015 -0.00636 D27 -3.13045 0.00000 0.00014 0.00001 0.00015 -3.13030 D28 0.01262 0.00000 0.00014 0.00002 0.00016 0.01278 D29 -3.13997 0.00000 0.00008 0.00001 0.00009 -3.13988 D30 0.88876 0.00000 -0.00046 -0.00002 -0.00048 0.88828 D31 3.01169 -0.00000 -0.00051 -0.00001 -0.00052 3.01117 D32 -1.15305 -0.00002 -0.00062 -0.00001 -0.00063 -1.15368 D33 3.02019 0.00001 -0.00034 -0.00001 -0.00035 3.01984 D34 -1.14007 0.00001 -0.00039 -0.00001 -0.00039 -1.14046 D35 0.97838 -0.00001 -0.00050 -0.00000 -0.00051 0.97787 D36 -1.16651 0.00000 -0.00041 -0.00002 -0.00043 -1.16694 D37 0.95642 0.00000 -0.00046 -0.00002 -0.00047 0.95595 D38 3.07487 -0.00002 -0.00057 -0.00001 -0.00058 3.07428 D39 -1.01772 -0.00000 0.00031 -0.00001 0.00030 -1.01742 D40 1.10580 0.00000 0.00030 0.00000 0.00030 1.10610 D41 -3.11000 -0.00000 0.00026 -0.00001 0.00025 -3.10976 D42 -3.13619 -0.00000 0.00028 -0.00001 0.00027 -3.13592 D43 -1.01267 0.00000 0.00027 0.00000 0.00027 -1.01240 D44 1.05472 -0.00000 0.00022 -0.00001 0.00021 1.05493 D45 1.04147 0.00001 0.00035 -0.00001 0.00035 1.04182 D46 -3.11820 0.00001 0.00034 0.00000 0.00035 -3.11785 D47 -1.05081 0.00001 0.00030 -0.00001 0.00029 -1.05052 D48 -0.03132 -0.00001 -0.00016 0.00001 -0.00014 -0.03146 D49 -3.13949 -0.00000 -0.00006 0.00000 -0.00006 -3.13955 D50 2.04320 0.00001 -0.00002 0.00001 -0.00001 2.04318 D51 -1.06497 0.00001 0.00007 -0.00000 0.00007 -1.06490 D52 -2.12669 -0.00000 -0.00010 0.00000 -0.00009 -2.12678 D53 1.04833 -0.00000 -0.00001 -0.00001 -0.00001 1.04832 D54 0.99066 -0.00000 0.00026 -0.00002 0.00024 0.99090 D55 3.08882 0.00000 0.00029 -0.00002 0.00027 3.08910 D56 -1.09685 0.00000 0.00031 -0.00002 0.00029 -1.09656 D57 -1.14323 -0.00000 0.00027 -0.00002 0.00025 -1.14297 D58 0.95493 0.00000 0.00031 -0.00002 0.00029 0.95522 D59 3.05245 0.00000 0.00032 -0.00002 0.00030 3.05275 D60 3.06926 -0.00000 0.00029 -0.00002 0.00028 3.06954 D61 -1.11576 -0.00000 0.00033 -0.00002 0.00031 -1.11545 D62 0.98175 0.00000 0.00035 -0.00002 0.00033 0.98208 D63 2.39185 -0.00000 0.00030 0.00004 0.00034 2.39219 D64 -0.76858 -0.00001 0.00001 0.00000 0.00001 -0.76857 D65 -1.75145 0.00000 0.00031 0.00004 0.00035 -1.75109 D66 1.37131 -0.00000 0.00002 0.00001 0.00002 1.37133 D67 0.32891 0.00001 0.00032 0.00005 0.00037 0.32928 D68 -2.83152 -0.00000 0.00003 0.00001 0.00004 -2.83148 D69 -0.01307 -0.00000 -0.00008 -0.00001 -0.00009 -0.01316 D70 3.14047 -0.00000 -0.00001 0.00000 -0.00001 3.14045 D71 3.10410 0.00000 0.00019 -0.00002 0.00017 3.10427 D72 -0.02555 0.00000 0.00026 -0.00001 0.00025 -0.02530 D73 2.85338 0.00000 0.00032 -0.00003 0.00030 2.85368 D74 -0.28916 0.00000 0.00031 -0.00002 0.00028 -0.28887 D75 -0.30073 -0.00000 0.00025 -0.00004 0.00021 -0.30052 D76 2.83992 -0.00000 0.00024 -0.00004 0.00020 2.84012 D77 3.12816 -0.00000 -0.00005 0.00000 -0.00005 3.12812 D78 -0.03438 0.00000 0.00006 -0.00000 0.00006 -0.03433 D79 -0.01250 -0.00000 -0.00003 -0.00000 -0.00003 -0.01253 D80 3.10814 0.00000 0.00008 -0.00001 0.00007 3.10821 D81 -3.13133 0.00000 0.00005 -0.00001 0.00004 -3.13130 D82 0.00507 0.00000 0.00007 -0.00000 0.00007 0.00514 D83 0.00934 0.00000 0.00003 -0.00001 0.00003 0.00936 D84 -3.13744 0.00000 0.00005 0.00000 0.00005 -3.13739 D85 0.00664 0.00000 0.00001 0.00001 0.00002 0.00666 D86 3.13834 0.00000 0.00011 -0.00000 0.00011 3.13845 D87 -3.11420 -0.00000 -0.00010 0.00001 -0.00009 -3.11429 D88 0.01750 0.00000 -0.00000 0.00001 0.00000 0.01750 D89 3.14098 0.00000 0.00014 -0.00000 0.00014 3.14112 D90 0.00250 0.00000 0.00001 -0.00000 0.00001 0.00251 D91 0.00921 0.00000 0.00004 0.00000 0.00005 0.00926 D92 -3.12927 -0.00000 -0.00008 0.00000 -0.00008 -3.12935 D93 3.13910 -0.00000 -0.00014 -0.00000 -0.00015 3.13895 D94 -0.00092 -0.00000 -0.00014 -0.00000 -0.00014 -0.00106 D95 -0.00561 -0.00000 -0.00001 -0.00000 -0.00002 -0.00562 D96 3.13756 0.00000 -0.00001 0.00000 -0.00001 3.13755 D97 -0.00038 0.00000 -0.00001 0.00001 -0.00000 -0.00039 D98 -3.13675 -0.00000 -0.00003 -0.00000 -0.00003 -3.13678 D99 3.13963 -0.00000 -0.00002 0.00001 -0.00001 3.13962 D100 0.00326 -0.00000 -0.00003 -0.00000 -0.00004 0.00323 D101 -3.11095 -0.00000 -0.00008 -0.00000 -0.00008 -3.11103 D102 0.01931 -0.00000 -0.00006 -0.00001 -0.00007 0.01924 D103 -0.00117 -0.00000 -0.00016 0.00001 -0.00016 -0.00132 D104 3.12910 -0.00000 -0.00015 0.00000 -0.00015 3.12895 D105 -0.02434 0.00000 0.00009 -0.00000 0.00009 -0.02425 D106 3.10827 0.00000 0.00021 -0.00000 0.00021 3.10847 D107 -3.13359 0.00000 0.00018 -0.00001 0.00017 -3.13342 D108 -0.00099 0.00001 0.00030 -0.00001 0.00028 -0.00070 D109 -3.14088 0.00000 0.00009 -0.00001 0.00009 -3.14079 D110 0.00255 -0.00000 -0.00009 0.00001 -0.00009 0.00246 D111 0.01212 0.00000 0.00008 -0.00000 0.00008 0.01220 D112 -3.12764 -0.00000 -0.00010 0.00001 -0.00009 -3.12773 D113 -3.14145 -0.00000 0.00004 -0.00000 0.00004 -3.14142 D114 -0.00172 -0.00000 -0.00006 0.00001 -0.00005 -0.00177 D115 -0.00170 0.00001 0.00022 -0.00001 0.00021 -0.00149 D116 3.13804 0.00000 0.00013 -0.00000 0.00012 3.13816 D117 -0.00046 -0.00000 -0.00009 0.00001 -0.00009 -0.00055 D118 3.14131 -0.00000 -0.00009 0.00001 -0.00008 3.14123 D119 -3.14016 0.00000 0.00001 -0.00000 0.00000 -3.14015 D120 0.00161 0.00000 0.00001 0.00000 0.00001 0.00162 D121 3.13455 -0.00000 -0.00005 0.00000 -0.00005 3.13450 D122 0.00182 -0.00000 -0.00017 0.00001 -0.00017 0.00166 D123 -0.00721 -0.00000 -0.00005 -0.00000 -0.00006 -0.00727 D124 -3.13995 -0.00000 -0.00017 0.00000 -0.00017 -3.14012 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.003836 0.000006 NO RMS Displacement 0.000830 0.000004 NO Predicted change in Energy=-6.499267D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003736 7.876331 6.631007 2 9 0 -2.037058 10.798941 2.859997 3 9 0 2.342085 9.517192 -0.057491 4 8 0 1.068444 8.394038 4.422429 5 7 0 1.132483 11.116144 5.112601 6 7 0 2.111622 10.809772 5.992503 7 7 0 2.806319 12.410050 4.556789 8 7 0 -0.505566 7.375439 6.475016 9 7 0 3.789950 4.382654 12.017814 10 6 0 3.088048 11.611729 5.619980 11 6 0 1.571627 12.064903 4.263037 12 6 0 -0.112555 10.386938 5.120479 13 6 0 -0.073892 9.166373 4.164601 14 6 0 -1.363293 8.304955 4.347100 15 6 0 -1.347176 7.085074 3.417918 16 6 0 -1.492515 7.846373 5.774445 17 6 0 -2.215675 7.206288 8.006544 18 6 0 -0.890179 7.013007 7.750611 19 6 0 3.003296 4.831844 11.298686 20 6 0 0.112423 6.461162 8.677369 21 6 0 -0.129324 6.399378 10.052981 22 6 0 0.812316 5.864636 10.914025 23 6 0 2.024285 5.386492 10.408581 24 6 0 2.280218 5.453537 9.037215 25 6 0 1.330378 5.986944 8.182882 26 6 0 0.038761 9.658140 2.727459 27 6 0 1.155007 9.346426 1.957307 28 6 0 1.257130 9.832226 0.665177 29 6 0 0.283169 10.631474 0.093100 30 6 0 -0.835675 10.950812 0.852050 31 6 0 -0.934605 10.461775 2.140559 32 1 0 4.037284 11.627612 6.135862 33 1 0 0.962289 12.462270 3.463961 34 1 0 0.964580 8.014200 5.312959 35 1 0 -2.224910 8.931399 4.106339 36 1 0 -2.763554 6.975172 8.907066 37 1 0 -1.054925 6.790281 10.460614 38 1 0 0.620375 5.822110 11.979914 39 1 0 3.222352 5.085615 8.647586 40 1 0 1.524203 6.036134 7.118573 41 1 0 1.941994 8.734730 2.376204 42 1 0 0.407205 10.991439 -0.920750 43 1 0 -1.632946 11.572199 0.462455 44 1 0 -0.928072 11.056568 4.845678 45 1 0 -0.261689 10.050291 6.145847 46 1 0 -0.449548 6.493833 3.603907 47 1 0 -2.225774 6.459097 3.588403 48 1 0 -1.344533 7.399015 2.372574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867918 0.000000 3 F 8.718155 5.415858 0.000000 4 O 4.661382 4.227161 4.790962 0.000000 5 N 5.469026 3.901388 5.545236 2.808967 0.000000 6 N 5.931243 5.198486 6.190824 3.064167 1.351593 7 N 7.655960 5.378948 5.465868 4.377969 2.187430 8 N 2.552662 5.209049 7.441093 2.779957 4.304910 9 N 9.347601 12.609059 13.201241 9.010420 10.004198 10 C 7.217008 5.877486 6.097313 3.983273 2.080210 11 C 6.639680 4.073547 5.074584 3.708618 1.347127 12 C 4.116281 2.997205 5.795955 2.419439 1.442887 13 C 4.041206 2.867279 4.877098 1.402821 2.481058 14 C 2.844468 2.980838 5.882157 2.434534 3.836361 15 C 3.700571 3.818379 5.621771 2.925346 5.026946 16 C 1.737350 4.184279 7.176857 2.947269 4.245003 17 C 1.721075 6.279013 9.546838 5.004205 5.905255 18 C 2.542826 6.290209 8.813905 4.101249 5.280718 19 C 8.193935 11.498821 12.302538 7.982217 9.014434 20 C 3.987574 7.568249 9.518849 4.770167 5.951213 21 C 4.706756 8.644919 10.865094 6.092325 6.946034 22 C 6.078932 9.865782 11.664284 6.971678 7.831817 23 C 6.763902 10.137565 11.256213 6.767051 7.853128 24 C 6.291259 9.239601 9.961465 5.604569 6.984626 25 C 4.976208 7.926414 9.021637 4.472551 5.981176 26 C 5.260163 2.372344 3.616783 2.351834 3.001817 27 C 6.426492 3.621316 2.344723 2.644119 3.617775 28 C 7.587597 4.074733 1.341128 4.027522 4.630719 29 C 7.819129 3.614861 2.345941 4.936179 5.113866 30 C 6.895597 2.344832 3.602874 4.786478 4.696092 31 C 5.579422 1.358924 4.057137 3.673510 3.678871 32 H 7.993324 6.950943 6.759082 4.712309 3.121943 33 H 6.840349 3.482459 4.793532 4.180962 2.135191 34 H 4.183753 4.773011 5.744409 0.973708 3.112939 35 H 2.844940 2.253080 6.207904 3.351843 4.130104 36 H 2.459720 7.191387 10.625098 6.067072 6.835548 37 H 4.432072 8.648891 11.384474 6.598515 7.217969 38 H 6.779735 10.723976 12.708935 7.995696 8.686140 39 H 7.114693 9.685023 9.807757 5.782468 7.295954 40 H 4.911851 7.314532 8.017642 3.610626 5.475753 41 H 6.580307 4.508644 2.587506 2.250822 3.716760 42 H 8.852539 4.506166 2.581160 5.977734 6.078068 43 H 7.320487 2.551361 4.504917 5.751488 5.429498 44 H 4.196390 2.288919 6.091361 3.354741 2.078626 45 H 3.532747 3.809097 6.748721 2.735433 2.036505 46 H 4.195058 4.648392 5.508153 2.566137 5.113192 47 H 3.445463 4.404592 6.596198 3.910431 5.940468 48 H 4.595110 3.503808 4.897249 3.318800 5.240267 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344782 6.324198 0.000000 9 N 8.968221 11.003341 7.624358 0.000000 10 C 1.317314 1.359067 5.620614 9.679074 0.000000 11 C 2.204088 1.315250 5.585576 11.138872 2.084753 12 C 2.426145 3.595908 3.325411 9.942545 3.463160 13 C 3.289142 4.355556 2.954962 9.974276 4.253911 14 C 4.588735 5.855035 2.475423 10.038935 5.689413 15 C 5.697820 6.848643 3.184096 10.375517 6.709016 16 C 4.671091 6.386690 1.298710 8.881522 5.931554 17 C 5.980548 8.012514 2.301883 7.754401 7.296100 18 C 5.149483 7.279607 1.380734 6.857943 6.443146 19 C 8.042778 10.145008 6.484581 1.156607 8.844305 20 C 5.487778 7.721756 2.463366 5.385441 6.688072 21 C 6.400070 8.657615 3.727746 4.825811 7.561189 22 C 7.096755 9.339858 4.870743 3.504415 8.138485 23 C 6.994379 9.175261 5.082223 2.591311 7.925646 24 C 6.163436 8.291205 4.244898 3.508568 7.088964 25 C 5.354229 7.522183 2.866254 4.830108 6.426202 26 C 4.035285 4.310317 4.421673 11.323112 4.634797 27 C 4.397648 4.343954 5.201152 11.523704 4.720533 28 C 5.483261 4.918313 6.549590 12.845052 5.573954 29 C 6.178834 5.427166 7.207823 13.912011 6.274922 30 C 5.927117 5.396164 6.671583 13.755413 6.210119 31 C 4.923219 4.860911 5.338264 12.523470 5.441554 32 H 2.097042 2.149640 6.231652 9.335307 1.080479 33 H 3.231911 2.144166 6.090723 12.101416 3.144947 34 H 3.097210 4.825691 1.979828 8.131784 4.188747 35 H 5.088360 6.133285 3.314783 10.929824 6.140261 36 H 6.853187 8.915509 3.342693 7.703656 8.157441 37 H 6.793183 9.019211 4.065611 5.629774 7.990139 38 H 7.934083 10.162779 5.829621 3.481333 8.947505 39 H 6.406962 8.399705 4.884744 3.489234 7.195457 40 H 4.939708 6.988087 2.515525 5.645367 5.981526 41 H 4.172792 4.360044 4.963716 10.738536 4.484713 42 H 7.122578 6.145864 8.282872 14.917287 7.095973 43 H 6.721944 6.096937 7.418536 14.650041 6.992097 44 H 3.258199 3.982593 4.047712 10.873840 4.127587 45 H 2.496584 4.184046 2.706042 9.111415 3.733010 46 H 5.558085 6.819844 3.003936 9.655270 6.540031 47 H 6.597051 7.853253 3.483006 10.561985 7.675522 48 H 6.056579 6.863733 4.187415 11.335431 6.923899 11 12 13 14 15 11 C 0.000000 12 C 2.527299 0.000000 13 C 3.334502 1.550799 0.000000 14 C 4.770537 2.548943 1.561378 0.000000 15 C 5.833724 3.914756 2.551586 1.533542 0.000000 16 C 5.428565 2.964192 2.519224 1.504762 2.480710 17 C 7.208581 4.782156 4.815567 3.914735 4.671667 18 C 6.614024 4.348069 4.261780 3.671083 4.357324 19 C 10.191525 8.873435 8.896763 8.913706 9.279556 20 C 7.281312 5.302244 5.264784 4.932396 5.493771 21 C 8.277370 6.342751 6.506331 6.140927 6.780665 22 C 9.124445 7.407548 7.565814 7.335730 7.895853 23 C 9.087012 7.585155 7.594546 7.532242 7.944892 24 C 8.185661 6.738296 6.562724 6.588090 6.884504 25 C 7.236364 5.551604 5.312939 5.228982 5.574950 26 C 3.240399 2.506110 1.523123 2.533792 3.003035 27 C 3.588884 3.563010 2.532738 3.624584 3.675325 28 C 4.245981 4.693981 3.802756 4.770297 4.680474 29 C 4.593824 5.048854 4.341789 5.120551 5.127318 30 C 4.321011 4.365815 3.838950 4.415237 4.667895 31 C 3.654604 3.092134 2.552576 3.115200 3.633727 32 H 3.127005 4.448757 5.181248 6.588319 7.550780 33 H 1.080609 2.864672 3.525268 4.844743 5.852349 34 H 4.228362 2.612883 1.929936 2.537009 3.130283 35 H 4.925149 2.758463 2.164598 1.092145 2.157141 36 H 8.140403 5.745101 5.875935 4.952004 5.670005 37 H 8.551630 6.507000 6.800589 6.305900 7.054919 38 H 9.971335 8.272042 8.529080 8.267968 8.875478 39 H 8.405928 7.187915 6.900360 7.063036 7.226884 40 H 6.671011 5.059729 4.591106 4.600679 4.799994 41 H 3.845434 3.805523 2.729190 3.872217 3.824287 42 H 5.420319 6.093605 5.424309 6.172690 6.096030 43 H 4.995646 5.041193 4.682365 5.083116 5.380587 44 H 2.757663 1.090408 2.183192 2.830083 4.241098 45 H 3.311296 1.089473 2.177593 2.737739 4.172816 46 H 5.962921 4.191637 2.756441 2.160424 1.090823 47 H 6.804443 4.716025 3.505987 2.174095 1.092176 48 H 5.817933 4.242221 2.819476 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227675 1.363744 0.000000 19 C 7.734141 6.611645 5.701356 0.000000 20 C 3.594663 2.534809 1.472625 4.228845 0.000000 21 C 4.717834 3.031810 2.501270 3.717829 1.398059 22 C 5.971164 4.407063 3.771529 2.452554 2.418331 23 C 6.316179 5.201798 4.266668 1.434707 2.794142 24 C 5.532164 4.934315 3.760148 2.454302 2.417464 25 C 4.150514 3.753983 2.484057 3.720370 1.397432 26 C 3.861532 6.242018 5.752539 10.273633 6.754814 27 C 4.881606 7.248100 6.571910 10.538453 7.387216 28 C 6.132600 8.535315 7.922266 11.879581 8.767533 29 C 6.571721 8.977678 8.550293 12.907360 9.545172 30 C 5.856531 8.192231 7.943515 12.700854 9.071464 31 C 4.511843 6.830016 6.585489 11.448777 7.735054 32 H 6.708731 7.883340 6.941317 8.596881 6.968213 33 H 5.715848 7.639363 7.176453 11.125289 7.994698 34 H 2.505684 4.245249 3.222525 7.079031 3.802282 35 H 2.120439 4.264703 4.329255 9.791341 5.697325 36 H 3.491109 1.079132 2.201898 6.600778 2.930565 37 H 4.823587 2.746427 2.724126 4.583340 2.156614 38 H 6.860742 5.074130 4.646183 2.668897 3.401942 39 H 6.173062 5.871995 4.629505 2.672212 3.400688 40 H 3.766196 4.018015 2.680111 4.594712 2.145605 41 H 4.912543 7.164013 6.314253 9.796407 6.944143 42 H 7.637147 10.045071 9.628272 13.928206 10.617636 43 H 6.489896 8.735790 8.628740 13.577594 9.831268 44 H 3.389183 5.145256 4.979002 9.790004 6.073075 45 H 2.551495 3.920282 3.492186 8.027707 4.407994 46 H 2.761953 4.796875 4.202243 8.596160 5.104595 47 H 2.690908 4.480889 4.406201 9.457251 5.600424 48 H 3.434349 5.704178 5.410981 10.255216 6.538556 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780699 2.417882 1.396654 0.000000 25 C 2.407925 2.782533 2.407444 1.384415 0.000000 26 C 8.019417 9.055877 9.010489 7.906695 6.701312 27 C 8.710599 9.615773 9.373407 8.157560 7.076345 28 C 10.091460 10.999023 10.737178 9.503191 8.444373 29 C 10.829589 11.836179 11.702583 10.525988 9.386845 30 C 10.289394 11.394227 11.422273 10.340491 9.114432 31 C 8.930732 10.057790 10.142669 9.109413 7.852638 32 H 7.748475 8.151267 7.826869 7.044454 6.582914 33 H 9.020281 9.952624 9.971070 9.050991 8.020820 34 H 5.125630 6.001312 5.830368 4.707226 3.532708 35 H 6.794495 8.060668 8.386911 7.530288 6.158578 36 H 2.929818 4.248296 5.263255 5.269910 4.273326 37 H 1.084301 2.132836 3.384504 3.864728 3.394567 38 H 2.146708 1.083868 2.151700 3.398588 3.866358 39 H 3.864562 3.398808 2.151045 1.083879 2.146605 40 H 3.387750 3.865443 3.390615 2.142934 1.082932 41 H 8.287167 9.077885 8.702675 7.433014 6.453054 42 H 11.907883 12.903880 12.743003 11.547191 10.429445 43 H 10.999871 12.156928 12.270442 11.237321 9.979046 44 H 7.031602 8.173735 8.474201 7.697797 6.476003 45 H 5.349055 6.434960 6.719197 5.995953 4.816116 46 H 6.457710 7.444865 7.324592 6.168847 4.938834 47 H 6.796282 7.952868 8.107300 7.141755 5.829098 48 H 7.839940 8.942186 8.942963 7.832058 6.550478 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401611 1.384207 0.000000 29 C 2.819035 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375724 2.716024 2.388275 1.381738 32 H 5.611080 5.565218 6.393829 7.183358 7.219588 33 H 3.042776 3.466358 3.851915 3.895602 3.512728 34 H 3.200701 3.615452 4.999268 5.878892 5.635985 35 H 2.748393 4.026714 4.977719 5.028598 4.074113 36 H 7.296494 8.323288 9.605071 10.016839 9.187258 37 H 8.320003 9.150077 10.514257 11.136902 10.472946 38 H 10.033011 10.637635 12.021221 12.827315 12.339085 39 H 8.129646 8.196845 9.492696 10.610116 10.565913 40 H 5.882801 6.142720 7.491860 8.486140 8.306166 41 H 2.144379 1.081200 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140400 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083304 44 H 2.716104 3.950506 4.873470 4.922886 3.996096 45 H 3.453900 4.477312 5.691406 6.104947 5.400434 46 H 3.319555 3.663765 4.763796 5.475647 5.252283 47 H 4.012882 4.735697 5.661614 5.993385 5.440176 48 H 2.672656 3.195709 3.950237 4.277173 3.896947 31 32 33 34 35 31 C 0.000000 32 H 6.483927 0.000000 33 H 3.058036 4.158281 0.000000 34 H 4.434147 4.814086 4.817067 0.000000 35 H 2.805571 7.113620 4.799785 3.531293 0.000000 36 H 7.828607 8.693455 8.580067 5.281682 5.211904 37 H 9.094925 8.248263 9.230047 5.663455 6.806619 38 H 10.988966 8.918075 10.804170 7.026523 8.930650 39 H 9.408762 7.054828 9.294778 4.979345 8.067567 40 H 7.100188 6.208536 7.413985 2.736085 5.613552 41 H 3.363486 5.185946 4.004696 3.177898 4.516097 42 H 3.384171 7.961028 4.658020 6.930639 6.036838 43 H 2.129966 8.021354 4.066511 6.552396 4.538958 44 H 2.769746 5.161921 2.731045 3.613377 2.597067 45 H 4.082214 4.579215 3.808974 2.518552 3.043969 46 H 4.256905 7.273111 6.134747 2.689262 3.057135 47 H 4.448011 8.510522 6.798333 3.945985 2.525972 48 H 3.098769 7.810718 5.670018 3.788973 2.475723 36 37 38 39 40 36 H 0.000000 37 H 2.316702 0.000000 38 H 4.714119 2.460134 0.000000 39 H 6.282422 4.948541 4.291517 0.000000 40 H 4.739764 4.288342 4.949278 2.474889 0.000000 41 H 8.239563 8.838557 10.122316 7.367876 5.472388 42 H 11.080166 12.219779 13.899444 11.591241 9.509650 43 H 9.681033 11.097929 13.068774 11.517208 9.215179 44 H 6.043316 7.053000 8.983015 8.205658 6.031954 45 H 4.831151 5.465721 7.258918 6.560888 4.499896 46 H 5.806015 6.889760 8.470740 6.395672 4.056853 47 H 5.370635 6.979101 8.883905 7.560679 5.167527 48 H 6.700213 8.116083 9.932193 8.098397 5.710656 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532342 0.000000 44 H 4.441454 5.919367 4.469381 0.000000 45 H 4.560387 7.160305 6.041316 1.774007 0.000000 46 H 3.499764 6.437003 6.087607 4.752845 4.375516 47 H 4.900839 6.914273 6.022193 4.939789 4.826471 48 H 3.547592 5.178811 4.598609 4.434792 4.737024 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771026 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338060 0.0735403 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1367696748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0956630729 Hartrees. 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-44707.chk" B after Tr= -0.000244 -0.000053 0.000067 Rot= 1.000000 0.000002 -0.000004 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000282 -0.000000203 2 9 0.000000264 -0.000000050 -0.000000257 3 9 0.000000249 0.000000333 0.000000130 4 8 0.000000358 0.000000030 -0.000000245 5 7 -0.000001274 -0.000000708 -0.000000421 6 7 -0.000000396 0.000000086 0.000000555 7 7 -0.000000171 0.000000720 -0.000000280 8 7 0.000000068 0.000000156 0.000001043 9 7 -0.000000260 0.000000186 -0.000000013 10 6 0.000000055 -0.000000043 0.000000451 11 6 0.000000003 0.000000670 0.000000865 12 6 0.000000405 0.000000047 0.000000402 13 6 -0.000000478 -0.000000029 -0.000000189 14 6 0.000001165 0.000000046 -0.000000119 15 6 -0.000000287 0.000000501 0.000000002 16 6 -0.000000856 -0.000000712 -0.000000567 17 6 0.000000237 -0.000000569 -0.000000561 18 6 -0.000000156 -0.000001001 0.000000503 19 6 -0.000000388 0.000000179 0.000000003 20 6 -0.000000308 0.000000477 0.000000073 21 6 0.000000119 0.000000150 -0.000000300 22 6 0.000000000 -0.000000032 -0.000000322 23 6 -0.000000155 -0.000000149 0.000000432 24 6 0.000000095 -0.000000099 0.000000291 25 6 -0.000000229 -0.000000242 -0.000000041 26 6 -0.000000162 -0.000000427 -0.000000038 27 6 0.000000475 0.000000407 -0.000000347 28 6 0.000000536 0.000000329 0.000000209 29 6 0.000000354 0.000000088 -0.000000204 30 6 0.000000019 0.000000130 -0.000000029 31 6 -0.000000375 0.000000017 0.000000135 32 1 -0.000000406 0.000000350 0.000000348 33 1 -0.000000076 -0.000000138 -0.000000003 34 1 -0.000000452 0.000000132 0.000000373 35 1 0.000000254 -0.000000079 -0.000000446 36 1 0.000000142 0.000000032 -0.000000526 37 1 -0.000000162 -0.000000550 -0.000000258 38 1 -0.000000293 -0.000000270 -0.000000258 39 1 0.000000062 0.000000219 0.000000079 40 1 0.000000168 0.000000089 0.000000061 41 1 0.000000212 0.000000146 0.000000134 42 1 0.000000237 0.000000154 0.000000067 43 1 0.000000259 -0.000000074 -0.000000076 44 1 -0.000000274 0.000000106 0.000000082 45 1 -0.000000116 -0.000000005 0.000000062 46 1 0.000000620 -0.000000183 0.000000053 47 1 0.000000492 -0.000000103 -0.000000263 48 1 0.000000388 -0.000000035 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001274 RMS 0.000000360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000945 RMS 0.000000204 Search for a local minimum. Step number 100 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 DE= -6.52D-08 DEPred=-6.50D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 2.92D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 -1 0 0 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00003 0.00239 0.00302 0.00387 0.00489 Eigenvalues --- 0.00604 0.00781 0.01082 0.01130 0.01514 Eigenvalues --- 0.01784 0.01859 0.01885 0.01941 0.01964 Eigenvalues --- 0.02102 0.02112 0.02149 0.02173 0.02177 Eigenvalues --- 0.02203 0.02232 0.02244 0.02253 0.02271 Eigenvalues --- 0.02305 0.02316 0.02369 0.02464 0.02584 Eigenvalues --- 0.02796 0.03111 0.03584 0.04456 0.04488 Eigenvalues --- 0.04845 0.04876 0.05263 0.05335 0.05503 Eigenvalues --- 0.05593 0.05855 0.06325 0.06471 0.07382 Eigenvalues --- 0.08061 0.08175 0.08695 0.09675 0.11817 Eigenvalues --- 0.12784 0.13372 0.14096 0.15102 0.15234 Eigenvalues --- 0.15491 0.15512 0.15827 0.15879 0.15950 Eigenvalues --- 0.15991 0.16013 0.16043 0.16179 0.16727 Eigenvalues --- 0.18352 0.18992 0.20178 0.20247 0.20858 Eigenvalues --- 0.22006 0.22187 0.22353 0.22808 0.23066 Eigenvalues --- 0.23212 0.23490 0.23939 0.24185 0.24320 Eigenvalues --- 0.24985 0.25023 0.25574 0.25963 0.26681 Eigenvalues --- 0.27338 0.27671 0.29566 0.30430 0.31144 Eigenvalues --- 0.31702 0.32825 0.33502 0.34466 0.34594 Eigenvalues --- 0.34634 0.34674 0.34984 0.35288 0.35476 Eigenvalues --- 0.35544 0.35602 0.35616 0.35668 0.35863 Eigenvalues --- 0.35960 0.36051 0.36383 0.37529 0.37960 Eigenvalues --- 0.38245 0.39127 0.40052 0.42206 0.42703 Eigenvalues --- 0.43315 0.43950 0.44377 0.45066 0.45169 Eigenvalues --- 0.45658 0.46327 0.47396 0.47691 0.48261 Eigenvalues --- 0.48805 0.49223 0.50527 0.50714 0.51600 Eigenvalues --- 0.52277 0.54051 0.55404 0.56067 0.56892 Eigenvalues --- 0.63581 0.64681 1.28260 Eigenvalue 1 is 2.82D-05 Eigenvector: D60 D61 D57 D54 D58 1 -0.26117 -0.24866 -0.23447 -0.22867 -0.22195 D62 D55 D15 D16 D59 1 -0.21935 -0.21615 -0.19729 -0.19718 -0.19265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-4.25721210D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.98513 0.01487 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 -0.00000 -0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 0.00000 0.00000 0.00000 0.00000 3.25237 R3 2.56799 -0.00000 -0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 -0.00000 0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 -0.00000 -0.00000 -0.00001 -0.00001 2.65094 R6 1.84004 0.00000 0.00000 -0.00000 0.00000 1.84004 R7 2.55414 0.00000 0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 0.00000 -0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 -0.00000 0.00000 0.00000 0.00000 2.72666 R10 2.48936 0.00000 0.00000 0.00000 0.00000 2.48937 R11 2.56826 0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 0.00000 -0.00000 0.00000 0.00000 2.48547 R13 2.45421 0.00000 -0.00000 0.00000 0.00000 2.45421 R14 2.60921 -0.00000 0.00000 -0.00000 0.00000 2.60921 R15 2.18567 -0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 -0.00001 -0.00001 2.04205 R18 2.93059 0.00000 -0.00000 0.00000 -0.00000 2.93059 R19 2.06057 0.00000 -0.00000 0.00000 0.00000 2.06057 R20 2.05881 0.00000 -0.00000 0.00000 0.00000 2.05881 R21 2.95058 -0.00000 0.00000 -0.00001 -0.00000 2.95057 R22 2.87829 0.00000 0.00000 -0.00001 -0.00001 2.87828 R23 2.89797 -0.00000 -0.00000 -0.00001 -0.00001 2.89797 R24 2.84359 0.00000 -0.00000 0.00001 0.00001 2.84360 R25 2.06386 -0.00000 -0.00000 -0.00000 -0.00001 2.06385 R26 2.06136 0.00000 -0.00000 0.00000 0.00000 2.06136 R27 2.06391 -0.00000 0.00000 -0.00000 0.00000 2.06391 R28 2.06258 0.00000 -0.00000 0.00000 0.00000 2.06258 R29 2.57710 -0.00000 -0.00000 0.00000 0.00000 2.57710 R30 2.03926 -0.00000 -0.00000 0.00000 0.00000 2.03927 R31 2.78286 -0.00000 0.00000 -0.00000 -0.00000 2.78286 R32 2.71120 -0.00000 0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 -0.00000 -0.00000 0.00000 0.00000 2.64195 R34 2.64076 0.00000 0.00000 0.00000 0.00000 2.64077 R35 2.61441 -0.00000 0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 -0.00000 -0.00000 0.00000 0.00000 2.04903 R37 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 -0.00000 0.00000 0.00000 2.04821 R39 2.63929 -0.00000 0.00000 -0.00000 -0.00000 2.63929 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61617 R41 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 -0.00000 0.00000 0.00000 0.00000 2.04645 R43 2.62958 0.00000 0.00000 -0.00000 -0.00000 2.62957 R44 2.63054 0.00000 -0.00000 0.00001 0.00000 2.63054 R45 2.61577 0.00000 0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 -0.00000 0.00000 -0.00000 0.00000 2.61484 R48 2.62515 0.00000 0.00000 0.00000 0.00000 2.62516 R49 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 0.00000 0.00000 -0.00000 -0.00000 2.61110 R51 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.87130 -0.00000 0.00000 0.00000 0.00000 1.87130 A3 1.91139 -0.00000 0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 -0.00000 -0.00000 -0.00000 -0.00000 2.10248 A5 2.26615 0.00000 0.00000 0.00001 0.00001 2.26616 A6 1.78736 0.00000 -0.00000 0.00001 0.00001 1.78736 A7 1.78767 -0.00000 -0.00000 0.00000 -0.00000 1.78766 A8 1.96260 0.00000 0.00000 0.00001 0.00001 1.96261 A9 2.00995 0.00000 0.00000 -0.00001 -0.00001 2.00994 A10 2.12365 -0.00000 -0.00000 0.00001 0.00001 2.12366 A11 2.14956 -0.00000 -0.00000 0.00000 0.00000 2.14957 A12 1.92835 0.00000 0.00000 0.00000 0.00000 1.92836 A13 2.14303 -0.00000 0.00000 -0.00000 -0.00000 2.14303 A14 2.21180 -0.00000 -0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 -0.00000 -0.00000 0.00000 0.00000 1.95292 A16 1.91093 -0.00000 -0.00000 0.00002 0.00001 1.91095 A17 1.85398 -0.00000 -0.00000 -0.00002 -0.00002 1.85397 A18 1.92479 0.00000 -0.00000 0.00000 0.00000 1.92479 A19 1.91806 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.90135 -0.00000 0.00000 0.00000 0.00000 1.90136 A21 1.91807 -0.00000 -0.00000 -0.00001 -0.00001 1.91806 A22 1.92542 -0.00000 0.00000 0.00001 0.00001 1.92544 A23 1.86601 0.00000 -0.00000 0.00000 0.00000 1.86602 A24 1.91940 0.00000 0.00000 0.00000 0.00000 1.91941 A25 1.90637 0.00000 0.00000 0.00001 0.00001 1.90638 A26 1.92782 -0.00000 0.00000 -0.00002 -0.00002 1.92780 A27 1.93838 -0.00000 -0.00000 0.00001 0.00001 1.93839 A28 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A29 1.88523 -0.00000 -0.00000 -0.00002 -0.00002 1.88522 A30 1.91051 -0.00000 -0.00000 0.00000 0.00000 1.91051 A31 1.90815 0.00000 -0.00000 0.00000 0.00000 1.90815 A32 1.89248 0.00000 0.00000 0.00000 0.00000 1.89248 A33 1.91399 -0.00000 0.00000 -0.00001 -0.00001 1.91397 A34 1.93145 0.00000 -0.00000 0.00001 0.00001 1.93146 A35 1.92999 0.00000 0.00000 -0.00001 -0.00001 1.92999 A36 1.90150 0.00000 -0.00000 0.00000 0.00000 1.90150 A37 1.89358 0.00000 -0.00000 -0.00000 -0.00000 1.89358 A38 1.89263 -0.00000 -0.00000 0.00000 0.00000 1.89263 A39 1.98376 -0.00000 -0.00000 -0.00001 -0.00001 1.98376 A40 2.13780 0.00000 0.00000 0.00000 0.00000 2.13780 A41 2.16148 0.00000 -0.00000 0.00001 0.00001 2.16149 A42 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A43 2.11514 -0.00000 0.00000 -0.00001 -0.00000 2.11513 A44 2.23918 -0.00000 -0.00000 0.00000 0.00000 2.23918 A45 1.98988 -0.00000 -0.00000 -0.00001 -0.00001 1.98987 A46 2.08302 -0.00000 -0.00000 -0.00000 -0.00000 2.08302 A47 2.21023 0.00000 0.00000 0.00001 0.00001 2.21024 A48 2.11537 0.00000 0.00000 0.00000 0.00000 2.11537 A49 2.09193 0.00000 -0.00000 -0.00000 -0.00000 2.09193 A50 2.07588 -0.00000 0.00000 0.00000 0.00000 2.07588 A51 2.10804 0.00000 -0.00000 -0.00000 -0.00000 2.10804 A52 2.09622 -0.00000 -0.00000 0.00000 0.00000 2.09622 A53 2.07874 -0.00000 0.00000 -0.00000 -0.00000 2.07874 A54 2.09142 0.00000 0.00000 0.00000 0.00000 2.09142 A55 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A56 2.08960 -0.00000 -0.00000 0.00000 0.00000 2.08960 A57 2.09402 0.00000 0.00000 -0.00001 -0.00001 2.09401 A58 2.09750 0.00000 -0.00000 0.00000 0.00000 2.09751 A59 2.09166 -0.00000 0.00000 0.00000 0.00000 2.09166 A60 2.09290 -0.00000 -0.00000 -0.00000 -0.00000 2.09290 A61 2.08973 0.00000 -0.00000 0.00000 0.00000 2.08974 A62 2.10055 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A63 2.10640 0.00000 -0.00000 -0.00000 -0.00000 2.10640 A64 2.08099 0.00000 -0.00000 0.00000 0.00000 2.08100 A65 2.09578 -0.00000 0.00000 -0.00000 -0.00000 2.09578 A66 2.10508 0.00000 -0.00000 -0.00000 -0.00000 2.10508 A67 2.13234 -0.00000 0.00000 -0.00000 -0.00000 2.13234 A68 2.04530 -0.00000 0.00000 0.00000 0.00000 2.04530 A69 2.09118 0.00000 0.00000 -0.00000 -0.00000 2.09118 A70 2.09001 -0.00000 -0.00000 0.00000 0.00000 2.09001 A71 2.10194 -0.00000 0.00000 -0.00000 -0.00000 2.10194 A72 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 A73 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A74 2.13734 -0.00000 -0.00000 -0.00000 -0.00000 2.13734 A75 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 A76 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A77 2.12621 -0.00000 -0.00000 -0.00000 -0.00000 2.12621 A78 2.07805 0.00000 0.00000 -0.00000 -0.00000 2.07805 A79 2.12719 -0.00000 -0.00000 0.00000 0.00000 2.12719 A80 2.07795 -0.00000 0.00000 0.00000 0.00000 2.07795 A81 2.07980 0.00000 0.00000 0.00000 0.00000 2.07980 A82 2.05327 -0.00000 0.00000 -0.00000 -0.00000 2.05326 A83 2.15009 -0.00000 -0.00000 -0.00000 -0.00000 2.15009 A84 3.13950 0.00000 0.00000 -0.00000 -0.00000 3.13950 A85 3.14453 -0.00000 0.00000 0.00002 0.00002 3.14455 D1 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 D2 3.12333 0.00000 0.00000 0.00001 0.00002 3.12335 D3 0.00786 -0.00000 -0.00000 0.00002 0.00002 0.00787 D4 -3.11157 -0.00000 0.00000 -0.00002 -0.00002 -3.11159 D5 1.15827 -0.00000 0.00001 -0.00003 -0.00002 1.15825 D6 -0.96102 -0.00000 0.00001 -0.00004 -0.00003 -0.96104 D7 -3.05788 0.00000 0.00001 -0.00002 -0.00001 -3.05789 D8 0.00897 -0.00000 -0.00000 -0.00002 -0.00002 0.00895 D9 3.07334 -0.00000 0.00001 0.00001 0.00002 3.07336 D10 -0.01112 0.00000 0.00000 0.00002 0.00002 -0.01109 D11 3.13155 -0.00000 0.00000 -0.00002 -0.00002 3.13154 D12 -3.06600 0.00000 -0.00001 -0.00001 -0.00002 -3.06602 D13 0.07667 -0.00000 -0.00000 -0.00005 -0.00006 0.07661 D14 -1.59050 -0.00000 -0.00001 -0.00005 -0.00006 -1.59056 D15 2.55322 -0.00000 -0.00000 -0.00007 -0.00007 2.55315 D16 0.50267 -0.00000 -0.00000 -0.00007 -0.00007 0.50260 D17 1.45626 0.00000 0.00000 -0.00002 -0.00002 1.45624 D18 -0.68321 -0.00000 0.00000 -0.00003 -0.00003 -0.68324 D19 -2.73376 0.00000 0.00001 -0.00003 -0.00003 -2.73379 D20 -0.00429 0.00000 0.00000 0.00001 0.00001 -0.00428 D21 3.13073 -0.00000 0.00000 0.00000 0.00001 3.13074 D22 -0.00208 -0.00000 -0.00000 0.00000 0.00000 -0.00208 D23 -3.13699 0.00000 -0.00000 0.00001 0.00001 -3.13699 D24 0.00781 -0.00000 -0.00000 -0.00001 -0.00001 0.00780 D25 -3.13492 0.00000 -0.00000 0.00003 0.00003 -3.13489 D26 -0.00636 0.00000 0.00000 -0.00001 -0.00001 -0.00637 D27 -3.13030 0.00000 -0.00000 -0.00003 -0.00003 -3.13033 D28 0.01278 -0.00000 -0.00000 0.00002 0.00002 0.01280 D29 -3.13988 -0.00000 -0.00000 0.00003 0.00003 -3.13985 D30 0.88828 0.00000 0.00001 0.00001 0.00002 0.88830 D31 3.01117 -0.00000 0.00001 0.00002 0.00003 3.01120 D32 -1.15368 -0.00000 0.00001 0.00000 0.00001 -1.15367 D33 3.01984 0.00000 0.00001 0.00003 0.00004 3.01988 D34 -1.14046 -0.00000 0.00001 0.00005 0.00005 -1.14041 D35 0.97787 -0.00000 0.00001 0.00003 0.00003 0.97791 D36 -1.16694 0.00000 0.00001 0.00003 0.00004 -1.16690 D37 0.95595 0.00000 0.00001 0.00005 0.00005 0.95600 D38 3.07428 -0.00000 0.00001 0.00003 0.00004 3.07432 D39 -1.01742 -0.00000 -0.00000 -0.00000 -0.00001 -1.01743 D40 1.10610 -0.00000 -0.00000 0.00000 -0.00000 1.10610 D41 -3.10976 0.00000 -0.00000 -0.00000 -0.00001 -3.10976 D42 -3.13592 0.00000 -0.00000 -0.00001 -0.00001 -3.13593 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3.06947 D61 -1.11545 -0.00000 -0.00000 -0.00007 -0.00007 -1.11552 D62 0.98208 -0.00000 -0.00000 -0.00006 -0.00006 0.98201 D63 2.39219 -0.00000 -0.00001 -0.00001 -0.00001 2.39218 D64 -0.76857 0.00000 -0.00000 0.00001 0.00001 -0.76856 D65 -1.75109 -0.00000 -0.00001 0.00000 -0.00000 -1.75110 D66 1.37133 -0.00000 -0.00000 0.00002 0.00002 1.37135 D67 0.32928 -0.00000 -0.00001 0.00001 0.00000 0.32929 D68 -2.83148 -0.00000 -0.00000 0.00003 0.00003 -2.83145 D69 -0.01316 0.00000 0.00000 -0.00003 -0.00003 -0.01319 D70 3.14045 0.00000 0.00000 -0.00003 -0.00003 3.14043 D71 3.10427 0.00000 -0.00000 0.00002 0.00001 3.10428 D72 -0.02530 0.00000 -0.00000 0.00001 0.00001 -0.02529 D73 2.85368 -0.00000 -0.00000 0.00000 -0.00000 2.85367 D74 -0.28887 -0.00000 -0.00000 0.00001 0.00000 -0.28887 D75 -0.30052 0.00000 -0.00000 0.00000 0.00000 -0.30052 D76 2.84012 -0.00000 -0.00000 0.00001 0.00001 2.84013 D77 3.12812 -0.00000 0.00000 0.00001 0.00001 3.12813 D78 -0.03433 0.00000 -0.00000 0.00001 0.00001 -0.03432 D79 -0.01253 -0.00000 0.00000 0.00000 0.00000 -0.01253 D80 3.10821 0.00000 -0.00000 0.00000 0.00000 3.10822 D81 -3.13130 0.00000 -0.00000 -0.00000 -0.00000 -3.13130 D82 0.00514 0.00000 -0.00000 0.00000 0.00000 0.00514 D83 0.00936 -0.00000 -0.00000 0.00000 0.00000 0.00937 D84 -3.13739 0.00000 -0.00000 0.00001 0.00001 -3.13738 D85 0.00666 0.00000 -0.00000 -0.00000 -0.00000 0.00666 D86 3.13845 0.00000 -0.00000 0.00000 0.00000 3.13845 D87 -3.11429 -0.00000 0.00000 -0.00001 -0.00000 -3.11429 D88 0.01750 -0.00000 -0.00000 0.00000 0.00000 0.01750 D89 3.14112 0.00000 -0.00000 -0.00000 -0.00001 3.14111 D90 0.00251 -0.00000 -0.00000 -0.00000 -0.00000 0.00250 D91 0.00926 -0.00000 -0.00000 -0.00001 -0.00001 0.00925 D92 -3.12935 -0.00000 0.00000 -0.00001 -0.00001 -3.12936 D93 3.13895 -0.00000 0.00000 0.00001 0.00001 3.13897 D94 -0.00106 -0.00000 0.00000 -0.00000 0.00000 -0.00106 D95 -0.00562 -0.00000 0.00000 0.00001 0.00001 -0.00562 D96 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D97 -0.00039 0.00000 0.00000 -0.00001 -0.00001 -0.00039 D98 -3.13678 0.00000 0.00000 -0.00001 -0.00001 -3.13679 D99 3.13962 0.00000 0.00000 0.00000 0.00000 3.13962 D100 0.00323 0.00000 0.00000 -0.00000 -0.00000 0.00322 D101 -3.11103 -0.00000 0.00000 0.00004 0.00004 -3.11099 D102 0.01924 0.00000 0.00000 0.00002 0.00002 0.01926 D103 -0.00132 -0.00000 0.00000 0.00001 0.00001 -0.00131 D104 3.12895 0.00000 0.00000 -0.00001 -0.00001 3.12894 D105 -0.02425 0.00000 -0.00000 -0.00002 -0.00002 -0.02427 D106 3.10847 0.00000 -0.00000 -0.00003 -0.00003 3.10844 D107 -3.13342 0.00000 -0.00000 0.00001 0.00001 -3.13341 D108 -0.00070 0.00000 -0.00000 0.00000 -0.00000 -0.00070 D109 -3.14079 0.00000 -0.00000 -0.00001 -0.00001 -3.14080 D110 0.00246 -0.00000 0.00000 -0.00002 -0.00001 0.00245 D111 0.01220 0.00000 -0.00000 0.00001 0.00001 0.01221 D112 -3.12773 -0.00000 0.00000 0.00001 0.00001 -3.12773 D113 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D114 -0.00177 -0.00000 0.00000 -0.00001 -0.00001 -0.00178 D115 -0.00149 0.00000 -0.00000 0.00001 0.00001 -0.00148 D116 3.13816 0.00000 -0.00000 -0.00000 -0.00000 3.13816 D117 -0.00055 -0.00000 0.00000 0.00000 0.00001 -0.00054 D118 3.14123 -0.00000 0.00000 -0.00001 -0.00001 3.14122 D119 -3.14015 -0.00000 -0.00000 0.00002 0.00002 -3.14014 D120 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D121 3.13450 -0.00000 0.00000 -0.00002 -0.00002 3.13448 D122 0.00166 -0.00000 0.00000 -0.00001 -0.00001 0.00165 D123 -0.00727 -0.00000 0.00000 -0.00000 -0.00000 -0.00727 D124 -3.14012 -0.00000 0.00000 0.00001 0.00001 -3.14011 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.804604D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003750 7.876321 6.630989 2 9 0 -2.037045 10.798953 2.860035 3 9 0 2.342079 9.517212 -0.057488 4 8 0 1.068446 8.394003 4.422419 5 7 0 1.132503 11.116110 5.112593 6 7 0 2.111630 10.809778 5.992519 7 7 0 2.806331 12.410033 4.556782 8 7 0 -0.505595 7.375388 6.475002 9 7 0 3.789974 4.382751 12.017828 10 6 0 3.088059 11.611735 5.619994 11 6 0 1.571642 12.064868 4.263028 12 6 0 -0.112532 10.386897 5.120489 13 6 0 -0.073886 9.166340 4.164601 14 6 0 -1.363298 8.304939 4.347083 15 6 0 -1.347207 7.085077 3.417881 16 6 0 -1.492533 7.846336 5.774424 17 6 0 -2.215700 7.206261 8.006528 18 6 0 -0.890204 7.012975 7.750604 19 6 0 3.003319 4.831925 11.298695 20 6 0 0.112406 6.461152 8.677366 21 6 0 -0.129328 6.399390 10.052981 22 6 0 0.812326 5.864676 10.914025 23 6 0 2.024295 5.386536 10.408580 24 6 0 2.280216 5.453553 9.037211 25 6 0 1.330364 5.986938 8.182876 26 6 0 0.038753 9.658108 2.727462 27 6 0 1.154991 9.346395 1.957300 28 6 0 1.257126 9.832238 0.665188 29 6 0 0.283176 10.631514 0.093133 30 6 0 -0.835669 10.950844 0.852089 31 6 0 -0.934604 10.461776 2.140585 32 1 0 4.037289 11.627642 6.135888 33 1 0 0.962321 12.462197 3.463926 34 1 0 0.964595 8.014173 5.312954 35 1 0 -2.224893 8.931410 4.106330 36 1 0 -2.763585 6.975174 8.907055 37 1 0 -1.054932 6.790286 10.460618 38 1 0 0.620393 5.822166 11.979917 39 1 0 3.222352 5.085637 8.647579 40 1 0 1.524186 6.036115 7.118565 41 1 0 1.941973 8.734685 2.376183 42 1 0 0.407220 10.991516 -0.920704 43 1 0 -1.632926 11.572260 0.462514 44 1 0 -0.928070 11.056517 4.845724 45 1 0 -0.261621 10.050238 6.145860 46 1 0 -0.449554 6.493857 3.603824 47 1 0 -2.225782 6.459072 3.588387 48 1 0 -1.344610 7.399042 2.372543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867895 0.000000 3 F 8.718150 5.415858 0.000000 4 O 4.661390 4.227162 4.790961 0.000000 5 N 5.469036 3.901363 5.545204 2.808969 0.000000 6 N 5.931267 5.198469 6.190833 3.064215 1.351592 7 N 7.655973 5.378923 5.465842 4.377989 2.187433 8 N 2.552655 5.209043 7.441107 2.779978 4.304942 9 N 9.347607 12.609004 13.201226 9.010389 10.004127 10 C 7.217033 5.877471 6.097320 3.983318 2.080216 11 C 6.639682 4.073518 5.074542 3.708620 1.347125 12 C 4.116279 2.997198 5.795939 2.419429 1.442888 13 C 4.041203 2.867283 4.877093 1.402817 2.481062 14 C 2.844472 2.980832 5.882149 2.434540 3.836367 15 C 3.700577 3.818370 5.621770 2.925365 5.026951 16 C 1.737349 4.184269 7.176857 2.947282 4.245027 17 C 1.721078 6.278992 9.546843 5.004217 5.905273 18 C 2.542829 6.290194 8.813918 4.101263 5.280735 19 C 8.193942 11.498768 12.302522 7.982187 9.014366 20 C 3.987579 7.568223 9.518856 4.770167 5.951205 21 C 4.706767 8.644884 10.865094 6.092321 6.946013 22 C 6.078943 9.865737 11.664273 6.971660 7.831774 23 C 6.763909 10.137518 11.256201 6.767025 7.853075 24 C 6.291264 9.239564 9.961461 5.604547 6.984585 25 C 4.976210 7.926384 9.021640 4.472538 5.981153 26 C 5.260145 2.372349 3.616781 2.351831 3.001817 27 C 6.426478 3.621319 2.344723 2.644116 3.617771 28 C 7.587587 4.074734 1.341127 4.027519 4.630688 29 C 7.819114 3.614859 2.345940 4.936175 5.113821 30 C 6.895575 2.344828 3.602876 4.786475 4.696052 31 C 5.579398 1.358923 4.057139 3.673508 3.678847 32 H 7.993357 6.950932 6.759109 4.712369 3.121951 33 H 6.840341 3.482421 4.793436 4.180930 2.135185 34 H 4.183776 4.773013 5.744409 0.973708 3.112933 35 H 2.844950 2.253055 6.207880 3.351835 4.130083 36 H 2.459720 7.191357 10.625103 6.067083 6.835554 37 H 4.432089 8.648862 11.384479 6.598522 7.217963 38 H 6.779748 10.723928 12.708921 7.995678 8.686094 39 H 7.114695 9.684983 9.807749 5.782437 7.295903 40 H 4.911852 7.314511 8.017651 3.610615 5.475736 41 H 6.580299 4.508647 2.587507 2.250821 3.716768 42 H 8.852526 4.506162 2.581160 5.977729 6.078011 43 H 7.320465 2.551357 4.504918 5.751484 5.429448 44 H 4.196340 2.288914 6.091373 3.354735 2.078637 45 H 3.532781 3.809114 6.748696 2.735405 2.036493 46 H 4.195099 4.648355 5.508094 2.566121 5.113170 47 H 3.445468 4.404621 6.596210 3.910435 5.940478 48 H 4.595096 3.503785 4.897282 3.318852 5.240282 6 7 8 9 10 6 N 0.000000 7 N 2.259373 0.000000 8 N 4.344847 6.324245 0.000000 9 N 8.968158 11.003273 7.624350 0.000000 10 C 1.317317 1.359069 5.620678 9.679007 0.000000 11 C 2.204082 1.315252 5.585604 11.138799 2.084755 12 C 2.426141 3.595915 3.325416 9.942465 3.463165 13 C 3.289173 4.355572 2.954968 9.974233 4.253942 14 C 4.588769 5.855047 2.475430 10.038929 5.689444 15 C 5.697869 6.848659 3.184114 10.375562 6.709063 16 C 4.671139 6.386721 1.298710 8.881520 5.931602 17 C 5.980581 8.012539 2.301877 7.754409 7.296136 18 C 5.149522 7.279636 1.380735 6.857940 6.443188 19 C 8.042719 10.144945 6.484573 1.156606 8.844244 20 C 5.487790 7.721763 2.463363 5.385438 6.688089 21 C 6.400060 8.657605 3.727745 4.825804 7.561184 22 C 7.096721 9.339823 4.870739 3.504407 8.138453 23 C 6.994339 9.175218 5.082215 2.591310 7.925608 24 C 6.163417 8.291179 4.244892 3.508570 7.088949 25 C 5.354234 7.522179 2.866247 4.830110 6.426212 26 C 4.035314 4.310335 4.421672 11.323072 4.634831 27 C 4.397685 4.343973 5.201158 11.523677 4.720576 28 C 5.483267 4.918289 6.549598 12.845025 5.573960 29 C 6.178817 5.427118 7.207827 13.911974 6.274902 30 C 5.927098 5.396123 6.671580 13.755368 6.210099 31 C 4.923215 4.860896 5.338259 12.523423 5.441554 32 H 2.097049 2.149644 6.231729 9.335246 1.080480 33 H 3.231901 2.144162 6.090729 12.101335 3.144944 34 H 3.097241 4.825699 1.979864 8.131749 4.188774 35 H 5.088360 6.133265 3.314785 10.929809 6.140259 36 H 6.853206 8.915522 3.342690 7.703681 8.157464 37 H 6.793183 9.019212 4.065618 5.629764 7.990143 38 H 7.934040 10.162738 5.829617 3.481321 8.947464 39 H 6.406936 8.399670 4.884735 3.489244 7.195434 40 H 4.939729 6.988094 2.515519 5.645369 5.981551 41 H 4.172850 4.360081 4.963727 10.738517 4.484778 42 H 7.122548 6.145793 8.282878 14.917252 7.095935 43 H 6.721907 6.096876 7.418532 14.649989 6.992056 44 H 3.258189 3.982618 4.047684 10.873738 4.127596 45 H 2.496544 4.184033 2.706045 9.111302 3.732983 46 H 5.558120 6.819828 3.003980 9.655353 6.540055 47 H 6.597093 7.853272 3.482990 10.562003 7.675563 48 H 6.056645 6.863763 4.187443 11.335497 6.923964 11 12 13 14 15 11 C 0.000000 12 C 2.527304 0.000000 13 C 3.334504 1.550799 0.000000 14 C 4.770535 2.548946 1.561375 0.000000 15 C 5.833719 3.914757 2.551586 1.533539 0.000000 16 C 5.428581 2.964201 2.519226 1.504766 2.480712 17 C 7.208593 4.782153 4.815566 3.914744 4.671686 18 C 6.614038 4.348060 4.261780 3.671095 4.357355 19 C 10.191456 8.873357 8.896720 8.913701 9.279601 20 C 7.281304 5.302211 5.264769 4.932403 5.493809 21 C 8.277349 6.342710 6.506313 6.140934 6.780705 22 C 9.124402 7.407490 7.565784 7.335731 7.895894 23 C 9.086959 7.585087 7.594508 7.532238 7.944932 24 C 8.185621 6.738237 6.562691 6.588087 6.884543 25 C 7.236342 5.551558 5.312913 5.228981 5.574986 26 C 3.240402 2.506113 1.523119 2.533770 3.003008 27 C 3.588882 3.563007 2.532733 3.624565 3.675303 28 C 4.245940 4.693966 3.802750 4.770285 4.680466 29 C 4.593765 5.048835 4.341783 5.120539 5.127310 30 C 4.320960 4.365799 3.838945 4.415223 4.667881 31 C 3.654578 3.092126 2.552574 3.115182 3.633707 32 H 3.127009 4.448763 5.181288 6.588362 7.550845 33 H 1.080605 2.864678 3.525244 4.844715 5.852304 34 H 4.228354 2.612865 1.929934 2.537033 3.130328 35 H 4.925118 2.758448 2.164582 1.092142 2.157137 36 H 8.140404 5.745087 5.875931 4.952012 5.670031 37 H 8.551621 6.506973 6.800582 6.305915 7.054961 38 H 9.971288 8.271982 8.529049 8.267970 8.875520 39 H 8.405879 7.187849 6.900319 7.063027 7.226920 40 H 6.670997 5.059689 4.591083 4.600677 4.800029 41 H 3.845445 3.805523 2.729185 3.872201 3.824271 42 H 5.420243 6.093580 5.424302 6.172682 6.096031 43 H 4.995580 5.041172 4.682361 5.083106 5.380580 44 H 2.757692 1.090408 2.183193 2.830062 4.241080 45 H 3.311290 1.089474 2.177592 2.737765 4.172835 46 H 5.962881 4.191613 2.756404 2.160412 1.090824 47 H 6.804448 4.716033 3.505991 2.174102 1.092176 48 H 5.817937 4.242229 2.819495 2.172512 1.091472 16 17 18 19 20 16 C 0.000000 17 C 2.432068 0.000000 18 C 2.227684 1.363744 0.000000 19 C 7.734140 6.611656 5.701355 0.000000 20 C 3.594667 2.534816 1.472624 4.228844 0.000000 21 C 4.717842 3.031825 2.501272 3.717825 1.398059 22 C 5.971168 4.407078 3.771529 2.452548 2.418330 23 C 6.316177 5.201809 4.266667 1.434707 2.794141 24 C 5.532162 4.934324 3.760148 2.454304 2.417466 25 C 4.150511 3.753987 2.484055 3.720371 1.397434 26 C 3.861520 6.242007 5.752534 10.273594 6.754799 27 C 4.881598 7.248096 6.571913 10.538425 7.387211 28 C 6.132596 8.535313 7.922272 11.879554 8.767531 29 C 6.571714 8.977670 8.550293 12.907325 9.545163 30 C 5.856520 8.192215 7.943506 12.700809 9.071446 31 C 4.511829 6.829998 6.585477 11.448731 7.735032 32 H 6.708789 7.883386 6.941371 8.596827 6.968244 33 H 5.715845 7.639366 7.176453 11.125211 7.994676 34 H 2.505714 4.245273 3.222548 7.078996 3.802285 35 H 2.120442 4.264712 4.329263 9.791327 5.697325 36 H 3.491114 1.079133 2.201901 6.600805 2.930580 37 H 4.823603 2.746448 2.724133 4.583334 2.156617 38 H 6.860747 5.074146 4.646183 2.668891 3.401940 39 H 6.173055 5.872002 4.629504 2.672220 3.400690 40 H 3.766193 4.018018 2.680113 4.594714 2.145609 41 H 4.912539 7.164015 6.314262 9.796387 6.944146 42 H 7.637143 10.045065 9.628274 13.928172 10.617629 43 H 6.489885 8.735772 8.628729 13.577544 9.831246 44 H 3.389154 5.145206 4.978955 9.789903 6.073010 45 H 2.551527 3.920295 3.492175 8.027597 4.407942 46 H 2.761976 4.796936 4.202314 8.596242 5.104674 47 H 2.690894 4.480888 4.406203 9.457269 5.600431 48 H 3.434349 5.704187 5.411014 10.255280 6.538603 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397484 0.000000 24 C 2.780701 2.417882 1.396653 0.000000 25 C 2.407927 2.782533 2.407443 1.384416 0.000000 26 C 8.019397 9.055847 9.010454 7.906667 6.701290 27 C 8.710589 9.615753 9.373383 8.157542 7.076333 28 C 10.091451 10.999003 10.737156 9.503177 8.444367 29 C 10.829571 11.836150 11.702553 10.525967 9.386832 30 C 10.289367 11.394189 11.422234 10.340462 9.114411 31 C 8.930704 10.057751 10.142628 9.109381 7.852613 32 H 7.748479 8.151242 7.826841 7.044455 6.582943 33 H 9.020254 9.952576 9.971007 9.050936 8.020780 34 H 5.125627 6.001294 5.830339 4.707199 3.532693 35 H 6.794496 8.060662 8.386900 7.530278 6.158571 36 H 2.929843 4.248326 5.263283 5.269933 4.273343 37 H 1.084301 2.132835 3.384503 3.864732 3.394571 38 H 2.146706 1.083868 2.151701 3.398589 3.866359 39 H 3.864565 3.398809 2.151047 1.083880 2.146604 40 H 3.387754 3.865444 3.390614 2.142933 1.082932 41 H 8.287166 9.077874 8.702659 7.433002 6.453050 42 H 11.907866 12.903852 12.742974 11.547173 10.429436 43 H 10.999839 12.156885 12.270398 11.237290 9.979022 44 H 7.031525 8.173645 8.474108 7.697718 6.475935 45 H 5.348999 6.434880 6.719100 5.995861 4.816041 46 H 6.457794 7.444948 7.324670 6.168920 4.938906 47 H 6.796297 7.952885 8.107313 7.141762 5.829100 48 H 7.839984 8.942235 8.943020 7.832119 6.550534 26 27 28 29 30 26 C 0.000000 27 C 1.391510 0.000000 28 C 2.401610 1.384207 0.000000 29 C 2.819034 2.426255 1.383715 0.000000 30 C 2.439836 2.785404 2.380337 1.389173 0.000000 31 C 1.392024 2.375727 2.716026 2.388275 1.381737 32 H 5.611124 5.565278 6.393852 7.183351 7.219578 33 H 3.042741 3.466304 3.851822 3.895496 3.512641 34 H 3.200699 3.615450 4.999266 5.878889 5.635983 35 H 2.748356 4.026681 4.977691 5.028570 4.074081 36 H 7.296480 8.323282 9.605068 10.016826 9.187235 37 H 8.319991 9.150075 10.514254 11.136890 10.472924 38 H 10.032980 10.637614 12.021198 12.827282 12.339043 39 H 8.129611 8.196821 9.492676 10.610092 10.565881 40 H 5.882783 6.142712 7.491859 8.486135 8.306154 41 H 2.144377 1.081200 2.145028 3.400278 3.866461 42 H 3.901647 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867989 3.379520 2.166308 1.083303 44 H 2.716124 3.950526 4.873483 4.922893 3.996101 45 H 3.453902 4.477300 5.691387 6.104932 5.400429 46 H 3.319479 3.663684 4.763731 5.475587 5.252225 47 H 4.012872 4.735684 5.661625 5.993408 5.440198 48 H 2.672647 3.195719 3.950258 4.277180 3.896935 31 32 33 34 35 31 C 0.000000 32 H 6.483935 0.000000 33 H 3.057980 4.158280 0.000000 34 H 4.434145 4.814127 4.817035 0.000000 35 H 2.805534 7.113627 4.799737 3.531303 0.000000 36 H 7.828582 8.693487 8.580062 5.281706 5.211911 37 H 9.094903 8.248273 9.230037 5.663465 6.806629 38 H 10.988924 8.918037 10.804121 7.026505 8.930645 39 H 9.408726 7.054824 9.294710 4.979308 8.067551 40 H 7.100170 6.208583 7.413947 2.736071 5.613545 41 H 3.363487 5.186032 4.004653 3.177896 4.516069 42 H 3.384169 7.961001 4.657898 6.930636 6.036814 43 H 2.129964 8.021320 4.066419 6.552394 4.538932 44 H 2.769755 5.161927 2.731095 3.613356 2.597025 45 H 4.082218 4.579184 3.808983 2.518511 3.043994 46 H 4.256845 7.273160 6.134660 2.689294 3.057124 47 H 4.448023 8.510577 6.798308 3.946007 2.526008 48 H 3.098749 7.810804 5.669972 3.789041 2.475695 36 37 38 39 40 36 H 0.000000 37 H 2.316729 0.000000 38 H 4.714150 2.460130 0.000000 39 H 6.282445 4.948545 4.291520 0.000000 40 H 4.739780 4.288350 4.949279 2.474886 0.000000 41 H 8.239566 8.838564 10.122304 7.367857 5.472386 42 H 11.080156 12.219766 13.899411 11.591221 9.509650 43 H 9.681006 11.097902 13.068725 11.517173 9.215165 44 H 6.043252 7.052932 8.982921 8.205578 6.031899 45 H 4.831154 5.465689 7.258840 6.560786 4.499827 46 H 5.806089 6.889846 8.470825 6.395736 4.056918 47 H 5.370644 6.979122 8.883925 7.560682 5.167524 48 H 6.700225 8.116123 9.932241 8.098460 5.710717 41 42 43 44 45 41 H 0.000000 42 H 4.279978 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441473 5.919368 4.469379 0.000000 45 H 4.560369 7.160284 6.041312 1.774009 0.000000 46 H 3.499688 6.436952 6.087559 4.752806 4.375513 47 H 4.900820 6.914307 6.022229 4.939783 4.826496 48 H 3.547617 5.178827 4.598596 4.434778 4.737048 46 47 48 46 H 0.000000 47 H 1.776636 0.000000 48 H 1.771028 1.771520 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338051 0.0735408 0.0655829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1376910040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0965843607 Hartrees. 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-44707.chk" B after Tr= 0.000044 -0.000013 0.000015 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001213 -0.000001591 0.000000516 2 9 -0.000000143 -0.000000486 0.000000268 3 9 0.000000451 0.000000355 0.000000250 4 8 0.000002543 -0.000002832 0.000000959 5 7 -0.000001250 0.000001993 0.000001083 6 7 0.000003680 -0.000002194 0.000001395 7 7 -0.000001800 -0.000000270 0.000001388 8 7 0.000003709 0.000002377 -0.000001278 9 7 0.000002202 -0.000000502 0.000002111 10 6 -0.000003785 0.000000605 -0.000000366 11 6 0.000004347 -0.000001080 -0.000001050 12 6 -0.000000411 -0.000000488 0.000001562 13 6 -0.000002277 0.000000702 -0.000000582 14 6 0.000000407 -0.000001414 0.000005084 15 6 0.000002634 0.000000117 -0.000001927 16 6 0.000000336 -0.000000319 0.000001684 17 6 -0.000000236 0.000001651 0.000000667 18 6 -0.000002411 -0.000001236 -0.000002857 19 6 -0.000002489 -0.000000180 -0.000002434 20 6 0.000000539 -0.000000122 -0.000000638 21 6 -0.000000494 0.000000090 -0.000000906 22 6 -0.000000939 -0.000000048 0.000000243 23 6 0.000000311 0.000000031 0.000001483 24 6 0.000000025 0.000001142 -0.000000863 25 6 -0.000000523 -0.000000471 0.000001188 26 6 -0.000000260 0.000003890 -0.000000360 27 6 0.000001138 0.000001618 -0.000000689 28 6 -0.000000641 -0.000000378 -0.000001063 29 6 -0.000000576 0.000000646 0.000000565 30 6 0.000002362 -0.000000055 -0.000000659 31 6 0.000001338 -0.000000733 -0.000000017 32 1 -0.000001805 -0.000000026 -0.000000129 33 1 -0.000002263 0.000001792 -0.000001889 34 1 -0.000001218 -0.000000134 -0.000000385 35 1 -0.000002098 -0.000000064 0.000000165 36 1 0.000000504 -0.000000320 -0.000000959 37 1 0.000000210 -0.000000592 -0.000000941 38 1 0.000000104 -0.000000168 -0.000000509 39 1 -0.000000218 0.000000157 0.000000531 40 1 -0.000000513 -0.000000038 0.000000390 41 1 0.000000597 -0.000000304 0.000000305 42 1 0.000000285 -0.000000174 -0.000000271 43 1 -0.000000266 -0.000000007 -0.000000437 44 1 0.000000860 0.000000784 0.000000034 45 1 -0.000001342 -0.000000576 -0.000000692 46 1 -0.000000127 -0.000000936 -0.000000440 47 1 0.000000447 0.000000823 0.000000042 48 1 0.000000267 -0.000001033 0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005084 RMS 0.000001378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003552 RMS 0.000000966 Search for a local minimum. Step number 101 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 DE= 6.45D-10 DEPred=-4.80D-11 R=-1.34D+01 Trust test=-1.34D+01 RLast= 2.99D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 -1 0 0 1 1 0 1 1 0 0 Eigenvalues --- 0.00045 0.00233 0.00273 0.00346 0.00404 Eigenvalues --- 0.00583 0.00802 0.00907 0.01343 0.01587 Eigenvalues --- 0.01677 0.01808 0.01878 0.01934 0.01952 Eigenvalues --- 0.02051 0.02120 0.02125 0.02172 0.02182 Eigenvalues --- 0.02207 0.02231 0.02233 0.02251 0.02260 Eigenvalues --- 0.02301 0.02356 0.02396 0.02484 0.02603 Eigenvalues --- 0.02713 0.02956 0.03805 0.04344 0.04748 Eigenvalues --- 0.04930 0.05082 0.05243 0.05394 0.05503 Eigenvalues --- 0.05651 0.05915 0.06115 0.06644 0.07414 Eigenvalues --- 0.07958 0.08178 0.08500 0.09617 0.11664 Eigenvalues --- 0.13077 0.13463 0.14837 0.15073 0.15209 Eigenvalues --- 0.15503 0.15646 0.15828 0.15886 0.15962 Eigenvalues --- 0.15994 0.16034 0.16061 0.16441 0.16918 Eigenvalues --- 0.18272 0.19088 0.19966 0.20508 0.20712 Eigenvalues --- 0.21889 0.22146 0.22340 0.22562 0.22958 Eigenvalues --- 0.23330 0.23561 0.23745 0.24154 0.24282 Eigenvalues --- 0.24819 0.25002 0.25318 0.26191 0.26502 Eigenvalues --- 0.27498 0.27887 0.28100 0.29823 0.31110 Eigenvalues --- 0.32587 0.32966 0.33786 0.34084 0.34551 Eigenvalues --- 0.34655 0.34728 0.34871 0.35399 0.35533 Eigenvalues --- 0.35558 0.35612 0.35629 0.35802 0.35972 Eigenvalues --- 0.36045 0.36255 0.36513 0.37004 0.37804 Eigenvalues --- 0.37984 0.38737 0.39729 0.41537 0.42386 Eigenvalues --- 0.43206 0.43865 0.44424 0.44883 0.45084 Eigenvalues --- 0.45662 0.46136 0.47364 0.47752 0.48113 Eigenvalues --- 0.48251 0.49172 0.50176 0.50521 0.51383 Eigenvalues --- 0.51736 0.53065 0.54290 0.56096 0.56529 Eigenvalues --- 0.63768 0.64680 1.29293 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-8.55734298D-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= 4.49786925D-04 Quartic linear search produced a step of -0.92580. Iteration 1 RMS(Cart)= 0.00014365 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 3.28311 0.00000 0.00000 -0.00000 -0.00000 3.28311 R2 3.25237 -0.00000 -0.00000 0.00000 0.00000 3.25237 R3 2.56799 0.00000 0.00000 0.00000 0.00000 2.56800 R4 2.53436 0.00000 0.00000 -0.00000 -0.00000 2.53436 R5 2.65094 0.00000 0.00001 0.00001 0.00002 2.65096 R6 1.84004 -0.00000 -0.00000 0.00000 0.00000 1.84005 R7 2.55414 0.00000 0.00000 -0.00000 0.00000 2.55414 R8 2.54570 0.00000 0.00000 0.00000 0.00001 2.54570 R9 2.72666 -0.00000 -0.00000 -0.00001 -0.00001 2.72665 R10 2.48937 -0.00000 -0.00000 0.00000 -0.00000 2.48936 R11 2.56827 -0.00000 -0.00000 -0.00000 -0.00000 2.56826 R12 2.48547 -0.00000 -0.00000 0.00000 -0.00000 2.48547 R13 2.45421 -0.00000 -0.00000 -0.00000 -0.00000 2.45420 R14 2.60921 -0.00000 -0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 -0.00001 -0.00001 2.04180 R17 2.04205 0.00000 0.00001 0.00001 0.00002 2.04207 R18 2.93059 -0.00000 0.00000 0.00000 0.00000 2.93059 R19 2.06057 -0.00000 -0.00000 0.00000 0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 -0.00001 -0.00002 2.05879 R21 2.95057 0.00000 0.00000 0.00000 0.00001 2.95058 R22 2.87828 0.00000 0.00001 -0.00000 0.00000 2.87828 R23 2.89797 0.00000 0.00001 -0.00000 0.00000 2.89797 R24 2.84360 -0.00000 -0.00001 -0.00000 -0.00001 2.84359 R25 2.06385 0.00000 0.00000 -0.00000 0.00000 2.06385 R26 2.06136 0.00000 -0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 0.00000 0.00000 2.06392 R28 2.06258 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 -0.00000 -0.00000 -0.00001 -0.00001 2.57710 R30 2.03927 -0.00000 -0.00000 -0.00001 -0.00001 2.03926 R31 2.78286 -0.00000 0.00000 -0.00001 -0.00001 2.78285 R32 2.71120 -0.00000 0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 -0.00000 -0.00000 -0.00000 -0.00000 2.64195 R34 2.64077 -0.00000 -0.00000 0.00000 -0.00000 2.64076 R35 2.61441 0.00000 0.00000 -0.00000 -0.00000 2.61440 R36 2.04903 -0.00000 -0.00000 -0.00001 -0.00001 2.04902 R37 2.64086 0.00000 0.00000 0.00001 0.00001 2.64087 R38 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 0.00000 0.00000 0.00000 0.00001 2.63930 R40 2.61617 -0.00000 -0.00000 0.00000 -0.00000 2.61617 R41 2.04824 -0.00000 -0.00000 0.00000 0.00000 2.04824 R42 2.04645 -0.00000 -0.00000 -0.00000 -0.00000 2.04644 R43 2.62957 0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63054 -0.00000 -0.00000 0.00000 -0.00000 2.63054 R45 2.61577 0.00000 0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 -0.00000 -0.00000 -0.00000 -0.00000 2.61484 R48 2.62516 -0.00000 -0.00000 -0.00000 -0.00001 2.62515 R49 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R50 2.61110 0.00000 0.00000 0.00000 0.00001 2.61111 R51 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55984 -0.00000 -0.00000 0.00000 -0.00000 1.55984 A2 1.87130 -0.00000 -0.00000 -0.00003 -0.00004 1.87127 A3 1.91139 0.00000 0.00000 0.00000 0.00001 1.91139 A4 2.10248 -0.00000 0.00000 0.00000 0.00001 2.10248 A5 2.26616 -0.00000 -0.00001 -0.00001 -0.00002 2.26614 A6 1.78736 -0.00000 -0.00001 -0.00001 -0.00002 1.78735 A7 1.78766 0.00000 0.00000 -0.00001 -0.00001 1.78766 A8 1.96261 -0.00000 -0.00001 0.00001 0.00000 1.96261 A9 2.00994 0.00000 0.00001 0.00001 0.00002 2.00996 A10 2.12366 -0.00000 -0.00001 -0.00001 -0.00002 2.12364 A11 2.14957 -0.00000 -0.00000 -0.00000 -0.00000 2.14956 A12 1.92836 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A13 2.14303 0.00000 0.00000 -0.00001 -0.00001 2.14302 A14 2.21180 0.00000 0.00000 0.00001 0.00001 2.21181 A15 1.95292 -0.00000 -0.00000 -0.00003 -0.00003 1.95288 A16 1.91095 -0.00000 -0.00001 0.00002 0.00001 1.91095 A17 1.85397 0.00000 0.00002 -0.00001 0.00001 1.85398 A18 1.92479 0.00000 -0.00000 0.00002 0.00002 1.92481 A19 1.91805 -0.00000 0.00000 -0.00001 -0.00001 1.91805 A20 1.90136 -0.00000 -0.00000 0.00000 0.00000 1.90136 A21 1.91806 0.00000 0.00001 -0.00002 -0.00002 1.91805 A22 1.92544 -0.00000 -0.00001 0.00001 -0.00001 1.92543 A23 1.86602 -0.00000 -0.00000 -0.00001 -0.00001 1.86600 A24 1.91941 -0.00000 -0.00000 0.00003 0.00002 1.91943 A25 1.90638 -0.00000 -0.00001 -0.00000 -0.00001 1.90637 A26 1.92780 0.00000 0.00002 0.00000 0.00002 1.92782 A27 1.93839 -0.00000 -0.00000 -0.00001 -0.00001 1.93837 A28 1.92828 -0.00000 -0.00000 0.00004 0.00004 1.92833 A29 1.88522 0.00000 0.00001 -0.00001 0.00000 1.88522 A30 1.91051 0.00000 -0.00000 -0.00000 -0.00001 1.91050 A31 1.90815 -0.00000 -0.00000 -0.00001 -0.00001 1.90814 A32 1.89248 -0.00000 -0.00000 -0.00001 -0.00002 1.89246 A33 1.91397 0.00000 0.00001 -0.00001 0.00000 1.91397 A34 1.93146 -0.00000 -0.00001 -0.00000 -0.00001 1.93145 A35 1.92999 0.00000 0.00000 -0.00000 0.00000 1.92999 A36 1.90150 -0.00000 -0.00000 0.00001 0.00000 1.90150 A37 1.89358 -0.00000 0.00000 -0.00000 0.00000 1.89358 A38 1.89263 -0.00000 -0.00000 0.00001 0.00001 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3.14122 0.00000 0.00001 -0.00001 -0.00000 3.14122 D119 -3.14014 -0.00000 -0.00001 -0.00001 -0.00003 -3.14016 D120 0.00162 0.00000 0.00000 -0.00001 -0.00001 0.00161 D121 3.13448 0.00000 0.00002 -0.00005 -0.00003 3.13445 D122 0.00165 0.00000 0.00001 0.00001 0.00002 0.00166 D123 -0.00727 0.00000 0.00000 -0.00005 -0.00004 -0.00732 D124 -3.14011 -0.00000 -0.00001 0.00001 0.00001 -3.14010 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000739 0.000006 NO RMS Displacement 0.000144 0.000004 NO Predicted change in Energy=-8.304456D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003753 7.876331 6.631024 2 9 0 -2.037135 10.798889 2.859972 3 9 0 2.342097 9.517329 -0.057462 4 8 0 1.068485 8.394154 4.422448 5 7 0 1.132512 11.116181 5.112544 6 7 0 2.111637 10.809805 5.992460 7 7 0 2.806440 12.409920 4.556600 8 7 0 -0.505580 7.375485 6.475098 9 7 0 3.789913 4.382521 12.017792 10 6 0 3.088117 11.611656 5.619847 11 6 0 1.571719 12.064833 4.262890 12 6 0 -0.112553 10.387030 5.120448 13 6 0 -0.073895 9.166430 4.164611 14 6 0 -1.363259 8.304964 4.347149 15 6 0 -1.347098 7.085066 3.417991 16 6 0 -1.492513 7.846404 5.774498 17 6 0 -2.215711 7.206298 8.006581 18 6 0 -0.890216 7.013001 7.750670 19 6 0 3.003276 4.831778 11.298687 20 6 0 0.112383 6.461155 8.677422 21 6 0 -0.129422 6.399194 10.053015 22 6 0 0.812223 5.864442 10.914044 23 6 0 2.024262 5.386457 10.408606 24 6 0 2.280255 5.453682 9.037258 25 6 0 1.330404 5.987100 8.182942 26 6 0 0.038726 9.658153 2.727452 27 6 0 1.155003 9.346502 1.957316 28 6 0 1.257111 9.832297 0.665186 29 6 0 0.283111 10.631483 0.093089 30 6 0 -0.835760 10.950765 0.852020 31 6 0 -0.934681 10.461726 2.140532 32 1 0 4.037358 11.627505 6.135713 33 1 0 0.962405 12.462144 3.463758 34 1 0 0.964619 8.014344 5.312992 35 1 0 -2.224893 8.931370 4.106361 36 1 0 -2.763603 6.975185 8.907092 37 1 0 -1.055079 6.789947 10.460656 38 1 0 0.620232 5.821776 11.979918 39 1 0 3.222436 5.085879 8.647626 40 1 0 1.524276 6.036406 7.118647 41 1 0 1.942025 8.734866 2.376229 42 1 0 0.407140 10.991441 -0.920764 43 1 0 -1.633058 11.572111 0.462414 44 1 0 -0.928058 11.056673 4.845638 45 1 0 -0.261681 10.050412 6.145817 46 1 0 -0.449473 6.493838 3.604042 47 1 0 -2.225704 6.459089 3.588450 48 1 0 -1.344399 7.398989 2.372643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867908 0.000000 3 F 8.718190 5.415855 0.000000 4 O 4.661446 4.227169 4.790950 0.000000 5 N 5.469104 3.901464 5.545123 2.808872 0.000000 6 N 5.931294 5.198549 6.190732 3.064061 1.351592 7 N 7.656044 5.379051 5.465553 4.377769 2.187434 8 N 2.552651 5.209078 7.441177 2.780062 4.304964 9 N 9.347613 12.609121 13.201295 9.010473 10.004319 10 C 7.217064 5.877560 6.097097 3.983089 2.080203 11 C 6.639770 4.073649 5.074318 3.708447 1.347128 12 C 4.116369 2.997231 5.795898 2.419423 1.442883 13 C 4.041240 2.867284 4.877095 1.402826 2.481033 14 C 2.844474 2.980850 5.882184 2.434544 3.836358 15 C 3.700566 3.818379 5.621818 2.925352 5.026915 16 C 1.737348 4.184286 7.176907 2.947335 4.245043 17 C 1.721078 6.279027 9.546898 5.004294 5.905356 18 C 2.542830 6.290254 8.813991 4.101361 5.280836 19 C 8.193948 11.498873 12.302588 7.982268 9.014535 20 C 3.987577 7.568294 9.518930 4.770264 5.951326 21 C 4.706776 8.645031 10.865217 6.092466 6.946272 22 C 6.078950 9.865885 11.664392 6.971796 7.832034 23 C 6.763914 10.137615 11.256274 6.767115 7.853230 24 C 6.291258 9.239586 9.961475 5.604572 6.984596 25 C 4.976200 7.926389 9.021657 4.472564 5.981135 26 C 5.260176 2.372349 3.616780 2.351831 3.001813 27 C 6.426523 3.621320 2.344719 2.644111 3.617697 28 C 7.587621 4.074732 1.341127 4.027512 4.630646 29 C 7.819139 3.614859 2.345938 4.936172 5.113839 30 C 6.895594 2.344832 3.602870 4.786476 4.696118 31 C 5.579413 1.358925 4.057134 3.673509 3.678921 32 H 7.993365 6.951011 6.758859 4.712116 3.121931 33 H 6.840444 3.482559 4.793170 4.180775 2.135193 34 H 4.183806 4.772999 5.744405 0.973711 3.112838 35 H 2.844934 2.253080 6.207913 3.351843 4.130131 36 H 2.459720 7.191392 10.625154 6.067158 6.835653 37 H 4.432114 8.649072 11.384648 6.598709 7.218320 38 H 6.779758 10.724116 12.709070 7.995837 8.686425 39 H 7.114684 9.684963 9.807716 5.782414 7.295829 40 H 4.911837 7.314451 8.017618 3.610569 5.475586 41 H 6.580356 4.508648 2.587501 2.250815 3.716637 42 H 8.852548 4.506165 2.581154 5.977724 6.078037 43 H 7.320474 2.551359 4.504914 5.751487 5.429545 44 H 4.196509 2.288968 6.091296 3.354740 2.078637 45 H 3.532847 3.809099 6.748668 2.735422 2.036490 46 H 4.195027 4.648416 5.508265 2.566162 5.113151 47 H 3.445459 4.404554 6.596235 3.910462 5.940454 48 H 4.595120 3.503811 4.897247 3.318744 5.240197 6 7 8 9 10 6 N 0.000000 7 N 2.259383 0.000000 8 N 4.344804 6.324211 0.000000 9 N 8.968346 11.003442 7.624339 0.000000 10 C 1.317315 1.359066 5.620611 9.679184 0.000000 11 C 2.204091 1.315252 5.585608 11.138977 2.084746 12 C 2.426142 3.595904 3.325501 9.942672 3.463149 13 C 3.289113 4.355481 2.955028 9.974329 4.253841 14 C 4.588701 5.854991 2.475422 10.038899 5.689352 15 C 5.697756 6.848531 3.184085 10.375413 6.708899 16 C 4.671098 6.386701 1.298708 8.881510 5.931544 17 C 5.980626 8.012618 2.301871 7.754421 7.296182 18 C 5.149578 7.279703 1.380733 6.857942 6.443227 19 C 8.042878 10.145083 6.484561 1.156608 8.844386 20 C 5.487877 7.721847 2.463352 5.385445 6.688155 21 C 6.400309 8.657869 3.727752 4.825816 7.561435 22 C 7.096977 9.340090 4.870739 3.504424 8.138715 23 C 6.994476 9.175337 5.082206 2.591310 7.925724 24 C 6.163383 8.291104 4.244863 3.508566 7.088863 25 C 5.354160 7.522078 2.866214 4.830107 6.426091 26 C 4.035286 4.310248 4.421730 11.323167 4.634750 27 C 4.397589 4.343737 5.201230 11.523759 4.720380 28 C 5.483209 4.918096 6.549663 12.845108 5.573811 29 C 6.178825 5.427058 7.207884 13.912071 6.274859 30 C 5.927152 5.396171 6.671630 13.755476 6.210134 31 C 4.923267 4.860949 5.338303 12.523530 5.441588 32 H 2.097035 2.149635 6.231624 9.335409 1.080475 33 H 3.231917 2.144177 6.090752 12.101512 3.144948 34 H 3.097084 4.825507 1.979928 8.131837 4.188563 35 H 5.088357 6.133298 3.314774 10.929806 6.140249 36 H 6.853273 8.915632 3.342679 7.703696 8.157541 37 H 6.793535 9.019606 4.065645 5.629771 7.990518 38 H 7.934380 10.163110 5.829623 3.481346 8.947831 39 H 6.406802 8.399471 4.884698 3.489235 7.195224 40 H 4.939497 6.987826 2.515472 5.645358 5.981255 41 H 4.172680 4.359731 4.963810 10.738590 4.484474 42 H 7.122567 6.145750 8.282933 14.917346 7.095907 43 H 6.721997 6.097001 7.418574 14.650105 6.992151 44 H 3.258203 3.982624 4.047811 10.873976 4.127599 45 H 2.496565 4.184048 2.706131 9.111558 3.732999 46 H 5.558003 6.819704 3.003899 9.655115 6.539884 47 H 6.597008 7.853163 3.483008 10.561893 7.675430 48 H 6.056478 6.863568 4.187399 11.335305 6.923735 11 12 13 14 15 11 C 0.000000 12 C 2.527290 0.000000 13 C 3.334433 1.550801 0.000000 14 C 4.770514 2.548971 1.561378 0.000000 15 C 5.833646 3.914771 2.551581 1.533541 0.000000 16 C 5.428593 2.964263 2.519263 1.504763 2.480707 17 C 7.208689 4.782269 4.815623 3.914739 4.671653 18 C 6.614132 4.348207 4.261861 3.671089 4.357297 19 C 10.191608 8.873548 8.896810 8.913671 9.279462 20 C 7.281411 5.302372 5.264852 4.932384 5.493719 21 C 8.277614 6.342976 6.506457 6.140947 6.780612 22 C 9.124666 7.407751 7.565922 7.335733 7.895783 23 C 9.087096 7.585270 7.594599 7.532214 7.944811 24 C 8.185592 6.738312 6.562713 6.588028 6.884421 25 C 7.236289 5.551611 5.312926 5.228922 5.574881 26 C 3.240330 2.506107 1.523122 2.533792 3.003021 27 C 3.588682 3.562975 2.532739 3.624602 3.675347 28 C 4.245782 4.693939 3.802753 4.770318 4.680504 29 C 4.593717 5.048826 4.341788 5.120571 5.127342 30 C 4.321010 4.365810 3.838951 4.415251 4.667901 31 C 3.654640 3.092147 2.552575 3.115198 3.633707 32 H 3.126996 4.448741 5.181171 6.588239 7.550638 33 H 1.080616 2.864656 3.525173 4.844712 5.852254 34 H 4.228208 2.612855 1.929920 2.536991 3.130274 35 H 4.925176 2.758496 2.164588 1.092143 2.157132 36 H 8.140524 5.745209 5.875986 4.952005 5.669990 37 H 8.552004 6.507318 6.800777 6.305967 7.054891 38 H 9.971640 8.272294 8.529217 8.267987 8.875408 39 H 8.405746 7.187860 6.900298 7.062945 7.226787 40 H 6.670797 5.059638 4.591027 4.600588 4.799929 41 H 3.845165 3.805479 2.729192 3.872239 3.824322 42 H 5.420210 6.093573 5.424306 6.172712 6.096058 43 H 4.995696 5.041193 4.682366 5.083129 5.380593 44 H 2.757692 1.090408 2.183211 2.830157 4.241159 45 H 3.311293 1.089465 2.177582 2.737749 4.172822 46 H 5.962825 4.191652 2.756455 2.160414 1.090823 47 H 6.804385 4.716052 3.505986 2.174095 1.092178 48 H 5.817807 4.242201 2.819429 2.172515 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432065 0.000000 18 C 2.227684 1.363741 0.000000 19 C 7.734129 6.611667 5.701354 0.000000 20 C 3.594658 2.534815 1.472619 4.228849 0.000000 21 C 4.717854 3.031817 2.501272 3.717833 1.398058 22 C 5.971173 4.407075 3.771528 2.452561 2.418331 23 C 6.316170 5.201819 4.266668 1.434706 2.794147 24 C 5.532133 4.934335 3.760142 2.454300 2.417468 25 C 4.150479 3.753996 2.484047 3.720368 1.397432 26 C 3.861557 6.242057 5.752607 10.273681 6.754877 27 C 4.881651 7.248157 6.571993 10.538503 7.387293 28 C 6.132640 8.535364 7.922344 11.879631 8.767606 29 C 6.571752 8.977714 8.550360 12.907413 9.545237 30 C 5.856549 8.192254 7.943571 12.700907 9.071520 31 C 4.511851 6.830035 6.585540 11.448827 7.735104 32 H 6.708701 7.883406 6.941377 8.596948 6.968276 33 H 5.715873 7.639475 7.176558 11.125365 7.994792 34 H 2.505731 4.245333 3.222635 7.079082 3.802379 35 H 2.120428 4.264700 4.329259 9.791320 5.697316 36 H 3.491108 1.079129 2.201890 6.600819 2.930575 37 H 4.823642 2.746434 2.724142 4.583336 2.156616 38 H 6.860761 5.074138 4.646182 2.668908 3.401940 39 H 6.173014 5.872014 4.629496 2.672214 3.400691 40 H 3.766144 4.018031 2.680105 4.594704 2.145607 41 H 4.912601 7.164087 6.314351 9.796459 6.944233 42 H 7.637178 10.045105 9.628338 13.928258 10.617699 43 H 6.489906 8.735803 8.628787 13.577647 9.831316 44 H 3.389280 5.145386 4.979149 9.790125 6.073209 45 H 2.551563 3.920415 3.492345 8.027836 4.408141 46 H 2.761928 4.796826 4.202179 8.596015 5.104501 47 H 2.690914 4.480881 4.406180 9.457173 5.600383 48 H 3.434347 5.704171 5.410956 10.255102 6.538500 21 22 23 24 25 21 C 0.000000 22 C 1.383483 0.000000 23 C 2.406332 1.397489 0.000000 24 C 2.780701 2.417885 1.396656 0.000000 25 C 2.407922 2.782531 2.407445 1.384415 0.000000 26 C 8.019537 9.055983 9.010542 7.906685 6.701301 27 C 8.710724 9.615883 9.373466 8.157561 7.076352 28 C 10.091581 10.999131 10.737236 9.503193 8.444381 29 C 10.829709 11.836288 11.702640 10.525985 9.386844 30 C 10.289510 11.394334 11.422328 10.340482 9.114420 31 C 8.930846 10.057893 10.142719 9.109399 7.852618 32 H 7.748712 8.151492 7.826930 7.044321 6.582774 33 H 9.020519 9.952838 9.971148 9.050921 8.020743 34 H 5.125764 6.001424 5.830430 4.707233 3.532723 35 H 6.794528 8.060686 8.386895 7.530233 6.158521 36 H 2.929815 4.248310 5.263293 5.269954 4.273360 37 H 1.084297 2.132824 3.384499 3.864727 3.394565 38 H 2.146705 1.083867 2.151703 3.398591 3.866355 39 H 3.864565 3.398814 2.151050 1.083880 2.146605 40 H 3.387750 3.865440 3.390612 2.142927 1.082931 41 H 8.287297 9.077999 8.702740 7.433025 6.453077 42 H 11.908000 12.903988 12.743059 11.547187 10.429444 43 H 10.999983 12.157033 12.270494 11.237309 9.979028 44 H 7.031835 8.173946 8.474323 7.697821 6.476019 45 H 5.349307 6.435185 6.719329 5.995981 4.816131 46 H 6.457604 7.444739 7.324462 6.168725 4.938732 47 H 6.796219 7.952794 8.107236 7.141709 5.829068 48 H 7.839890 8.942113 8.942866 7.831948 6.550387 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401609 1.384205 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439839 2.785404 2.380333 1.389169 0.000000 31 C 1.392022 2.375725 2.716022 2.388275 1.381740 32 H 5.611029 5.565065 6.393686 7.183296 7.219603 33 H 3.042646 3.466077 3.851617 3.895404 3.512669 34 H 3.200688 3.615446 4.999260 5.878882 5.635973 35 H 2.748378 4.026714 4.977721 5.028601 4.074111 36 H 7.296528 8.323340 9.605115 10.016867 9.187273 37 H 8.320183 9.150257 10.514435 11.137081 10.473126 38 H 10.033148 10.637773 12.021358 12.827456 12.339227 39 H 8.129585 8.196793 9.492646 10.610063 10.565855 40 H 5.882729 6.142673 7.491817 8.486088 8.306100 41 H 2.144379 1.081199 2.145025 3.400276 3.866459 42 H 3.901649 3.398304 2.140398 1.082983 2.165461 43 H 3.404187 3.867990 3.379518 2.166307 1.083304 44 H 2.716107 3.950472 4.873421 4.922849 3.996088 45 H 3.453886 4.477278 5.691364 6.104913 5.400415 46 H 3.319584 3.663842 4.763886 5.475726 5.252336 47 H 4.012851 4.735708 5.661626 5.993378 5.440142 48 H 2.672592 3.195671 3.950221 4.277169 3.896937 31 32 33 34 35 31 C 0.000000 32 H 6.483956 0.000000 33 H 3.058028 4.158281 0.000000 34 H 4.434131 4.813889 4.816908 0.000000 35 H 2.805553 7.113593 4.799811 3.531272 0.000000 36 H 7.828618 8.693543 8.580194 5.281765 5.211898 37 H 9.095104 8.248636 9.230419 5.663635 6.806703 38 H 10.989104 8.918406 10.804469 7.026653 8.930688 39 H 9.408699 7.054549 9.294596 4.979300 8.067482 40 H 7.100110 6.208230 7.413772 2.736027 5.613461 41 H 3.363486 5.185701 4.004370 3.177900 4.516102 42 H 3.384171 7.960963 4.657824 6.930628 6.036844 43 H 2.129968 8.021409 4.066529 6.552384 4.538957 44 H 2.769766 5.161928 2.731079 3.613365 2.597157 45 H 4.082208 4.579199 3.808974 2.518527 3.043984 46 H 4.256927 7.272932 6.134636 2.689257 3.057123 47 H 4.447956 8.510406 6.798254 3.946013 2.525946 48 H 3.098726 7.810528 5.669870 3.788915 2.475731 36 37 38 39 40 36 H 0.000000 37 H 2.316663 0.000000 38 H 4.714122 2.460117 0.000000 39 H 6.282472 4.948540 4.291524 0.000000 40 H 4.739804 4.288346 4.949274 2.474879 0.000000 41 H 8.239634 8.838738 10.122453 7.367833 5.472360 42 H 11.080193 12.219957 13.899584 11.591188 9.509600 43 H 9.681035 11.098107 13.068916 11.517148 9.215108 44 H 6.043440 7.053333 8.983279 8.205613 6.031881 45 H 4.831280 5.466072 7.259191 6.560846 4.499809 46 H 5.805965 6.889672 8.470609 6.395545 4.056769 47 H 5.370628 6.979043 8.883819 7.560634 5.167524 48 H 6.700207 8.116070 9.932124 8.098263 5.710558 41 42 43 44 45 41 H 0.000000 42 H 4.279973 0.000000 43 H 4.949127 2.532344 0.000000 44 H 4.441412 5.919324 4.469379 0.000000 45 H 4.560348 7.160267 6.041301 1.774003 0.000000 46 H 3.499856 6.437087 6.087656 4.752900 4.375511 47 H 4.900878 6.914268 6.022153 4.939856 4.826501 48 H 3.547557 5.178816 4.598614 4.434827 4.736999 46 47 48 46 H 0.000000 47 H 1.776639 0.000000 48 H 1.771026 1.771524 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338090 0.0735399 0.0655817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1346351953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0935284027 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000130 0.000008 -0.000001 Rot= 1.000000 -0.000000 -0.000002 0.000003 Ang= -0.00 deg. B after Tr= -0.000180 0.000023 -0.000022 Rot= 1.000000 -0.000001 -0.000002 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001398 0.000000981 0.000001924 2 9 0.000000911 -0.000002937 -0.000000742 3 9 0.000000849 -0.000000151 -0.000000514 4 8 -0.000006751 -0.000004009 0.000006855 5 7 -0.000002477 0.000003249 -0.000003977 6 7 0.000001042 0.000002344 -0.000002749 7 7 -0.000003329 -0.000003830 -0.000001011 8 7 0.000005815 -0.000002671 -0.000005803 9 7 -0.000000006 0.000002046 -0.000000402 10 6 0.000001828 0.000001371 0.000005026 11 6 -0.000002319 0.000001733 -0.000002258 12 6 -0.000000543 -0.000002717 -0.000002255 13 6 0.000001127 -0.000001719 -0.000000628 14 6 -0.000002453 0.000003665 -0.000001749 15 6 0.000000520 -0.000000436 0.000001254 16 6 0.000003742 0.000000111 0.000001583 17 6 -0.000002614 -0.000003490 -0.000002708 18 6 0.000000724 0.000008701 -0.000002451 19 6 -0.000001206 -0.000002809 0.000001386 20 6 0.000002033 -0.000001686 0.000001641 21 6 0.000001331 -0.000000756 -0.000000508 22 6 0.000003951 -0.000001901 -0.000001152 23 6 -0.000001363 0.000002628 -0.000001457 24 6 -0.000001593 -0.000000576 0.000002227 25 6 0.000000786 -0.000001642 -0.000000069 26 6 -0.000001544 0.000001671 -0.000000731 27 6 -0.000001936 -0.000000188 0.000000381 28 6 0.000001447 0.000000871 -0.000000787 29 6 0.000000198 -0.000000967 -0.000000725 30 6 -0.000001322 -0.000000904 0.000001627 31 6 0.000001232 0.000004644 0.000000893 32 1 0.000001825 0.000000899 0.000001528 33 1 0.000002477 -0.000000048 0.000004528 34 1 0.000003113 -0.000000597 -0.000002248 35 1 -0.000000666 0.000001366 -0.000001169 36 1 -0.000002092 -0.000000765 0.000001122 37 1 -0.000002506 0.000000994 -0.000000097 38 1 -0.000000236 -0.000000348 0.000000369 39 1 -0.000000282 0.000000626 0.000000661 40 1 -0.000000348 0.000001067 -0.000000075 41 1 0.000001121 -0.000000675 0.000000556 42 1 0.000000319 0.000000788 -0.000000354 43 1 0.000000518 -0.000000228 0.000000063 44 1 0.000000351 -0.000000317 -0.000000916 45 1 -0.000002194 -0.000001795 0.000005676 46 1 0.000000377 -0.000001330 -0.000000727 47 1 0.000001898 0.000000451 -0.000000774 48 1 -0.000000355 -0.000000716 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008701 RMS 0.000002235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010115 RMS 0.000001916 Search for a local minimum. Step number 102 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 DE= 1.84D-09 DEPred=-8.30D-10 R=-2.22D+00 Trust test=-2.22D+00 RLast= 6.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 1 1 0 1 1 0 Eigenvalues --- 0.00205 0.00219 0.00274 0.00305 0.00346 Eigenvalues --- 0.00668 0.00778 0.01070 0.01335 0.01586 Eigenvalues --- 0.01804 0.01815 0.01878 0.01941 0.02026 Eigenvalues --- 0.02108 0.02113 0.02127 0.02178 0.02180 Eigenvalues --- 0.02206 0.02229 0.02236 0.02253 0.02272 Eigenvalues --- 0.02303 0.02330 0.02407 0.02454 0.02581 Eigenvalues --- 0.02836 0.03321 0.03735 0.04319 0.04496 Eigenvalues --- 0.05008 0.05129 0.05302 0.05471 0.05536 Eigenvalues --- 0.05663 0.05927 0.06223 0.06634 0.07620 Eigenvalues --- 0.07930 0.08058 0.08460 0.09743 0.12189 Eigenvalues --- 0.12873 0.13477 0.14491 0.15088 0.15353 Eigenvalues --- 0.15480 0.15592 0.15877 0.15887 0.15957 Eigenvalues --- 0.15993 0.16037 0.16070 0.16468 0.17391 Eigenvalues --- 0.18491 0.19364 0.20308 0.20486 0.20761 Eigenvalues --- 0.22038 0.22242 0.22320 0.22837 0.23001 Eigenvalues --- 0.23316 0.23418 0.23640 0.24243 0.24361 Eigenvalues --- 0.24753 0.25009 0.25399 0.25556 0.26715 Eigenvalues --- 0.27493 0.27615 0.29160 0.29975 0.30606 Eigenvalues --- 0.31587 0.32805 0.33731 0.34508 0.34609 Eigenvalues --- 0.34644 0.34835 0.35280 0.35484 0.35522 Eigenvalues --- 0.35544 0.35604 0.35627 0.35651 0.35855 Eigenvalues --- 0.36042 0.36382 0.36467 0.37139 0.37865 Eigenvalues --- 0.38661 0.39207 0.39730 0.41402 0.42381 Eigenvalues --- 0.43227 0.43604 0.44414 0.44891 0.45016 Eigenvalues --- 0.45610 0.46116 0.47317 0.47765 0.48085 Eigenvalues --- 0.48246 0.49248 0.50198 0.50472 0.51279 Eigenvalues --- 0.51848 0.53196 0.54394 0.56193 0.56613 Eigenvalues --- 0.63706 0.64516 1.29522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-3.78186190D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.01106 0.01140 0.97753 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012502 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 3.28311 0.00000 0.00000 -0.00000 0.00000 3.28311 R2 3.25237 -0.00000 -0.00001 -0.00000 -0.00001 3.25236 R3 2.56800 -0.00000 -0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 0.00000 -0.00000 0.00000 2.53436 R5 2.65096 0.00000 -0.00001 0.00000 -0.00001 2.65095 R6 1.84005 -0.00000 -0.00000 0.00000 -0.00000 1.84004 R7 2.55414 0.00000 0.00000 0.00000 0.00000 2.55414 R8 2.54570 -0.00000 -0.00000 0.00000 -0.00000 2.54570 R9 2.72665 0.00000 0.00001 -0.00000 0.00001 2.72666 R10 2.48936 -0.00000 -0.00000 0.00000 -0.00000 2.48936 R11 2.56826 0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48547 -0.00000 -0.00000 -0.00000 -0.00000 2.48546 R13 2.45420 0.00000 0.00000 0.00000 0.00001 2.45421 R14 2.60921 0.00000 0.00000 -0.00000 0.00000 2.60921 R15 2.18567 -0.00000 -0.00000 0.00000 -0.00000 2.18567 R16 2.04180 0.00000 0.00001 -0.00000 0.00001 2.04181 R17 2.04207 -0.00000 -0.00001 0.00000 -0.00001 2.04206 R18 2.93059 0.00000 -0.00000 0.00000 -0.00000 2.93059 R19 2.06057 -0.00000 -0.00000 0.00000 -0.00000 2.06057 R20 2.05879 0.00001 0.00001 0.00000 0.00002 2.05881 R21 2.95058 -0.00001 -0.00000 -0.00000 -0.00000 2.95057 R22 2.87828 0.00000 0.00000 0.00000 0.00000 2.87829 R23 2.89797 0.00000 0.00000 -0.00000 0.00000 2.89797 R24 2.84359 -0.00000 -0.00000 0.00000 0.00000 2.84359 R25 2.06385 0.00000 0.00000 0.00000 0.00000 2.06386 R26 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06392 -0.00000 -0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 0.00000 0.00001 -0.00000 0.00000 2.57710 R30 2.03926 0.00000 0.00001 -0.00000 0.00001 2.03926 R31 2.78285 0.00000 0.00001 -0.00000 0.00001 2.78286 R32 2.71120 0.00000 0.00000 -0.00000 0.00000 2.71120 R33 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 -0.00000 -0.00000 0.00000 -0.00000 2.64076 R35 2.61440 0.00000 0.00000 -0.00000 0.00000 2.61441 R36 2.04902 0.00000 0.00001 -0.00000 0.00001 2.04903 R37 2.64087 -0.00000 -0.00001 -0.00000 -0.00001 2.64086 R38 2.04821 0.00000 0.00000 -0.00000 0.00000 2.04821 R39 2.63930 -0.00000 -0.00000 0.00000 -0.00000 2.63929 R40 2.61617 0.00000 -0.00000 0.00000 -0.00000 2.61617 R41 2.04824 -0.00000 -0.00000 0.00000 -0.00000 2.04824 R42 2.04644 0.00000 0.00000 -0.00000 0.00000 2.04644 R43 2.62958 0.00000 -0.00000 0.00000 -0.00000 2.62958 R44 2.63054 -0.00000 -0.00000 0.00000 -0.00000 2.63054 R45 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R46 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R47 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 0.00000 0.00000 0.00000 2.62515 R49 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 -0.00000 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A18 1.92481 -0.00000 -0.00002 0.00000 -0.00002 1.92479 A19 1.91805 -0.00000 0.00001 -0.00000 0.00001 1.91805 A20 1.90136 0.00000 -0.00000 -0.00000 -0.00000 1.90135 A21 1.91805 0.00000 0.00002 -0.00000 0.00002 1.91807 A22 1.92543 -0.00000 -0.00001 -0.00000 -0.00001 1.92542 A23 1.86600 0.00000 0.00001 0.00000 0.00001 1.86601 A24 1.91943 -0.00000 -0.00003 -0.00000 -0.00003 1.91940 A25 1.90637 0.00000 0.00000 0.00000 0.00001 1.90637 A26 1.92782 0.00000 -0.00000 -0.00000 -0.00000 1.92782 A27 1.93837 0.00000 0.00001 0.00000 0.00001 1.93838 A28 1.92833 -0.00001 -0.00004 0.00000 -0.00004 1.92829 A29 1.88522 0.00000 0.00001 -0.00000 0.00001 1.88523 A30 1.91050 0.00000 0.00000 -0.00000 0.00000 1.91051 A31 1.90814 -0.00000 0.00001 -0.00000 0.00001 1.90815 A32 1.89246 0.00000 0.00001 0.00000 0.00002 1.89248 A33 1.91397 0.00000 0.00001 -0.00000 0.00001 1.91399 A34 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A35 1.92999 0.00000 0.00000 0.00000 0.00000 1.93000 A36 1.90150 -0.00000 -0.00001 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-0.00038 D98 -3.13675 -0.00000 -0.00002 0.00000 -0.00002 -3.13678 D99 3.13961 0.00000 0.00001 0.00000 0.00001 3.13962 D100 0.00323 -0.00000 -0.00001 0.00000 -0.00001 0.00323 D101 -3.11100 -0.00000 -0.00003 -0.00000 -0.00004 -3.11103 D102 0.01927 -0.00000 -0.00003 0.00000 -0.00003 0.01924 D103 -0.00133 -0.00000 0.00000 -0.00000 0.00000 -0.00132 D104 3.12894 0.00000 0.00001 0.00000 0.00001 3.12895 D105 -0.02423 -0.00000 -0.00002 0.00000 -0.00002 -0.02424 D106 3.10843 0.00000 0.00004 0.00000 0.00004 3.10848 D107 -3.13336 -0.00000 -0.00006 0.00000 -0.00006 -3.13342 D108 -0.00070 0.00000 0.00000 0.00000 0.00001 -0.00070 D109 -3.14080 0.00000 0.00001 0.00000 0.00001 -3.14079 D110 0.00247 -0.00000 -0.00001 -0.00000 -0.00001 0.00246 D111 0.01220 0.00000 -0.00000 -0.00000 -0.00000 0.01220 D112 -3.12772 -0.00000 -0.00001 -0.00000 -0.00002 -3.12774 D113 -3.14141 -0.00000 -0.00001 -0.00000 -0.00001 -3.14142 D114 -0.00176 -0.00000 -0.00001 0.00000 -0.00001 -0.00177 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00148 D116 3.13816 0.00000 -0.00000 0.00000 0.00000 3.13816 D117 -0.00055 0.00000 0.00001 -0.00000 0.00000 -0.00055 D118 3.14122 0.00000 0.00001 -0.00000 0.00001 3.14123 D119 -3.14016 0.00000 0.00001 -0.00000 0.00001 -3.14016 D120 0.00161 0.00000 0.00001 -0.00000 0.00001 0.00162 D121 3.13445 0.00000 0.00005 0.00000 0.00005 3.13450 D122 0.00166 -0.00000 -0.00001 -0.00000 -0.00001 0.00165 D123 -0.00732 0.00000 0.00005 0.00000 0.00005 -0.00727 D124 -3.14010 -0.00000 -0.00001 -0.00000 -0.00002 -3.14012 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000617 0.000006 NO RMS Displacement 0.000125 0.000004 NO Predicted change in Energy=-2.822597D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003733 7.876341 6.631016 2 9 0 -2.037054 10.798944 2.859985 3 9 0 2.342089 9.517164 -0.057491 4 8 0 1.068444 8.394051 4.422444 5 7 0 1.132475 11.116162 5.112600 6 7 0 2.111607 10.809806 5.992516 7 7 0 2.806311 12.410071 4.556789 8 7 0 -0.505564 7.375449 6.475024 9 7 0 3.789947 4.382609 12.017795 10 6 0 3.088033 11.611764 5.619993 11 6 0 1.571623 12.064915 4.263031 12 6 0 -0.112560 10.386953 5.120477 13 6 0 -0.073892 9.166383 4.164605 14 6 0 -1.363290 8.304964 4.347107 15 6 0 -1.347172 7.085082 3.417925 16 6 0 -1.492514 7.846381 5.774452 17 6 0 -2.215671 7.206296 8.006551 18 6 0 -0.890176 7.013014 7.750618 19 6 0 3.003293 4.831809 11.298674 20 6 0 0.112427 6.461166 8.677372 21 6 0 -0.129316 6.399374 10.052984 22 6 0 0.812320 5.864620 10.914022 23 6 0 2.024285 5.386470 10.408574 24 6 0 2.280216 5.453523 9.037208 25 6 0 1.330378 5.986941 8.182880 26 6 0 0.038763 9.658139 2.727458 27 6 0 1.155010 9.346418 1.957308 28 6 0 1.257135 9.832207 0.665174 29 6 0 0.283173 10.631447 0.093089 30 6 0 -0.835671 10.950794 0.852036 31 6 0 -0.934602 10.461770 2.140550 32 1 0 4.037263 11.627658 6.135884 33 1 0 0.962293 12.462266 3.463940 34 1 0 0.964569 8.014213 5.312973 35 1 0 -2.224906 8.931407 4.106342 36 1 0 -2.763548 6.975187 8.907075 37 1 0 -1.054918 6.790274 10.460620 38 1 0 0.620379 5.822085 11.979911 39 1 0 3.222348 5.085598 8.647575 40 1 0 1.524202 6.036136 7.118571 41 1 0 1.941996 8.734725 2.376211 42 1 0 0.407207 10.991401 -0.920766 43 1 0 -1.632942 11.572177 0.462434 44 1 0 -0.928078 11.056581 4.845672 45 1 0 -0.261696 10.050310 6.145846 46 1 0 -0.449545 6.493839 3.603919 47 1 0 -2.225771 6.459106 3.588410 48 1 0 -1.344526 7.399020 2.372581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867931 0.000000 3 F 8.718155 5.415858 0.000000 4 O 4.661378 4.227163 4.790967 0.000000 5 N 5.469026 3.901387 5.545250 2.808968 0.000000 6 N 5.931240 5.198486 6.190850 3.064178 1.351594 7 N 7.655961 5.378946 5.465893 4.377973 2.187431 8 N 2.552661 5.209058 7.441090 2.779952 4.304916 9 N 9.347601 12.609075 13.201230 9.010417 10.004230 10 C 7.217005 5.877486 6.097344 3.983282 2.080211 11 C 6.639683 4.073545 5.074599 3.708618 1.347127 12 C 4.116283 2.997205 5.795963 2.419438 1.442886 13 C 4.041207 2.867280 4.877100 1.402822 2.481059 14 C 2.844471 2.980843 5.882154 2.434531 3.836359 15 C 3.700572 3.818377 5.621761 2.925348 5.026945 16 C 1.737349 4.184288 7.176856 2.947266 4.245007 17 C 1.721075 6.279026 9.546835 5.004198 5.905259 18 C 2.542827 6.290222 8.813902 4.101244 5.280727 19 C 8.193936 11.498838 12.302529 7.982215 9.014464 20 C 3.987575 7.568261 9.518842 4.770160 5.951226 21 C 4.706758 8.644935 10.865089 6.092319 6.946049 22 C 6.078934 9.865800 11.664277 6.971672 7.831838 23 C 6.763903 10.137581 11.256205 6.767048 7.853154 24 C 6.291259 9.239613 9.961454 5.604565 6.984650 25 C 4.976207 7.926423 9.021626 4.472546 5.981195 26 C 5.260166 2.372344 3.616784 2.351837 3.001822 27 C 6.426493 3.621316 2.344723 2.644123 3.617785 28 C 7.587599 4.074733 1.341128 4.027526 4.630732 29 C 7.819133 3.614861 2.345941 4.936183 5.113878 30 C 6.895604 2.344832 3.602873 4.786481 4.696100 31 C 5.579429 1.358923 4.057138 3.673513 3.678875 32 H 7.993320 6.950943 6.759119 4.712322 3.121944 33 H 6.840354 3.482454 4.793531 4.180954 2.135190 34 H 4.183738 4.773009 5.744415 0.973709 3.112945 35 H 2.844945 2.253084 6.207903 3.351840 4.130099 36 H 2.459719 7.191399 10.625094 6.067064 6.835548 37 H 4.432076 8.648912 11.384473 6.598510 7.217985 38 H 6.779737 10.723998 12.708931 7.995691 8.686164 39 H 7.114692 9.685031 9.807742 5.782465 7.295980 40 H 4.911850 7.314537 8.017628 3.610621 5.475768 41 H 6.580305 4.508644 2.587507 2.250826 3.716771 42 H 8.852543 4.506165 2.581160 5.977738 6.078082 43 H 7.320496 2.551362 4.504916 5.751491 5.429505 44 H 4.196394 2.288921 6.091371 3.354742 2.078625 45 H 3.532747 3.809099 6.748728 2.735431 2.036504 46 H 4.195057 4.648392 5.508142 2.566141 5.113196 47 H 3.445465 4.404590 6.596185 3.910432 5.940467 48 H 4.595114 3.503803 4.897235 3.318802 5.240265 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344790 6.324204 0.000000 9 N 8.968259 11.003377 7.624357 0.000000 10 C 1.317314 1.359067 5.620621 9.679113 0.000000 11 C 2.204087 1.315250 5.585580 11.138903 2.084752 12 C 2.426144 3.595909 3.325418 9.942570 3.463159 13 C 3.289150 4.355559 2.954965 9.974284 4.253917 14 C 4.588738 5.855036 2.475424 10.038933 5.689415 15 C 5.697828 6.848645 3.184096 10.375505 6.709023 16 C 4.671095 6.386695 1.298710 8.881523 5.931558 17 C 5.980548 8.012517 2.301881 7.754401 7.296101 18 C 5.149491 7.279615 1.380734 6.857943 6.443152 19 C 8.042814 10.145042 6.484581 1.156607 8.844342 20 C 5.487791 7.721767 2.463365 5.385441 6.688083 21 C 6.400082 8.657629 3.727745 4.825811 7.561200 22 C 7.096776 9.339879 4.870743 3.504416 8.138506 23 C 6.994409 9.175289 5.082223 2.591311 7.925676 24 C 6.163469 8.291230 4.244898 3.508567 7.088996 25 C 5.354254 7.522201 2.866254 4.830107 6.426225 26 C 4.035297 4.310325 4.421675 11.323116 4.634809 27 C 4.397668 4.343969 5.201151 11.523701 4.720553 28 C 5.483283 4.918333 6.549589 12.845048 5.573979 29 C 6.178853 5.427186 7.207823 13.912011 6.274944 30 C 5.927129 5.396176 6.671585 13.755420 6.210133 31 C 4.923227 4.860918 5.338269 12.523479 5.441563 32 H 2.097042 2.149640 6.231659 9.335351 1.080478 33 H 3.231910 2.144166 6.090725 12.101443 3.144947 34 H 3.097227 4.825702 1.979816 8.131787 4.188763 35 H 5.088358 6.133283 3.314784 10.929827 6.140259 36 H 6.853182 8.915508 3.342690 7.703658 8.157436 37 H 6.793193 9.019225 4.065612 5.629774 7.990149 38 H 7.934105 10.162804 5.829620 3.481334 8.947528 39 H 6.406999 8.399734 4.884744 3.489233 7.195494 40 H 4.939734 6.988103 2.515525 5.645365 5.981549 41 H 4.172815 4.360061 4.963712 10.738528 4.484738 42 H 7.122599 6.145887 8.282871 14.917286 7.095999 43 H 6.721954 6.096948 7.418540 14.650050 6.992109 44 H 3.258195 3.982594 4.047720 10.873868 4.127584 45 H 2.496580 4.184046 2.706050 9.111445 3.733007 46 H 5.558099 6.819850 3.003934 9.655253 6.540043 47 H 6.597058 7.853254 3.483007 10.561972 7.675528 48 H 6.056587 6.863734 4.187415 11.335418 6.923906 11 12 13 14 15 11 C 0.000000 12 C 2.527299 0.000000 13 C 3.334501 1.550799 0.000000 14 C 4.770536 2.548942 1.561376 0.000000 15 C 5.833722 3.914755 2.551585 1.533542 0.000000 16 C 5.428569 2.964197 2.519226 1.504763 2.480709 17 C 7.208586 4.782162 4.815569 3.914736 4.671666 18 C 6.614033 4.348079 4.261784 3.671085 4.357323 19 C 10.191554 8.873459 8.896771 8.913705 9.279546 20 C 7.281323 5.302257 5.264787 4.932396 5.493767 21 C 8.277385 6.342767 6.506336 6.140928 6.780661 22 C 9.124466 7.407568 7.565821 7.335730 7.895847 23 C 9.087037 7.585177 7.594553 7.532242 7.944884 24 C 8.185682 6.738316 6.562729 6.588088 6.884495 25 C 7.236379 5.551620 5.312942 5.228980 5.574942 26 C 3.240404 2.506114 1.523124 2.533790 3.003029 27 C 3.588892 3.563016 2.532740 3.624582 3.675318 28 C 4.245993 4.693989 3.802758 4.770295 4.680464 29 C 4.593838 5.048862 4.341791 5.120549 5.127306 30 C 4.321020 4.365821 3.838951 4.415237 4.667885 31 C 3.654609 3.092138 2.552577 3.115201 3.633721 32 H 3.127004 4.448756 5.181256 6.588322 7.550791 33 H 1.080609 2.864672 3.525260 4.844737 5.852338 34 H 4.228366 2.612883 1.929934 2.536998 3.130277 35 H 4.925146 2.758458 2.164595 1.092145 2.157139 36 H 8.140405 5.745103 5.875935 4.952004 5.670006 37 H 8.551647 6.507017 6.800596 6.305904 7.054918 38 H 9.971360 8.272064 8.529088 8.267970 8.875472 39 H 8.405950 7.187934 6.900364 7.063032 7.226872 40 H 6.671023 5.059741 4.591107 4.600675 4.799985 41 H 3.845443 3.805529 2.729191 3.872213 3.824280 42 H 5.420336 6.093614 5.424311 6.172688 6.096016 43 H 4.995654 5.041199 4.682366 5.083116 5.380578 44 H 2.757665 1.090408 2.183194 2.830083 4.241097 45 H 3.311297 1.089473 2.177593 2.737737 4.172815 46 H 5.962922 4.191640 2.756442 2.160424 1.090824 47 H 6.804441 4.716023 3.505985 2.174095 1.092176 48 H 5.817929 4.242218 2.819473 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611645 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228846 0.000000 21 C 4.717835 3.031812 2.501269 3.717829 1.398058 22 C 5.971166 4.407064 3.771529 2.452553 2.418330 23 C 6.316180 5.201799 4.266669 1.434707 2.794143 24 C 5.532165 4.934316 3.760148 2.454301 2.417465 25 C 4.150514 3.753982 2.484056 3.720369 1.397432 26 C 3.861534 6.242021 5.752543 10.273638 6.754816 27 C 4.881606 7.248099 6.571910 10.538451 7.387213 28 C 6.132601 8.535314 7.922266 11.879577 8.767530 29 C 6.571723 8.977681 8.550296 12.907362 9.545172 30 C 5.856535 8.192237 7.943520 12.700861 9.071468 31 C 4.511848 6.830023 6.585496 11.448787 7.735060 32 H 6.708735 7.883338 6.941323 8.596921 6.968224 33 H 5.715850 7.639371 7.176461 11.125314 7.994708 34 H 2.505671 4.245235 3.222513 7.079033 3.802273 35 H 2.120441 4.264707 4.329259 9.791344 5.697327 36 H 3.491108 1.079132 2.201897 6.600779 2.930566 37 H 4.823590 2.746430 2.724126 4.583339 2.156613 38 H 6.860744 5.074131 4.646182 2.668897 3.401941 39 H 6.173061 5.871995 4.629505 2.672212 3.400688 40 H 3.766195 4.018014 2.680112 4.594711 2.145605 41 H 4.912541 7.164008 6.314248 9.796399 6.944136 42 H 7.637148 10.045073 9.628274 13.928207 10.617635 43 H 6.489901 8.735799 8.628748 13.577604 9.831274 44 H 3.389189 5.145264 4.979014 9.790031 6.073090 45 H 2.551500 3.920288 3.492198 8.027736 4.408009 46 H 2.761950 4.796870 4.202239 8.596144 5.104587 47 H 2.690906 4.480889 4.406201 9.457240 5.600421 48 H 3.434350 5.704178 5.410981 10.255205 6.538553 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019421 9.055882 9.010494 7.906697 6.701312 27 C 8.710598 9.615772 9.373405 8.157555 7.076339 28 C 10.091459 10.999022 10.737175 9.503185 8.444367 29 C 10.829593 11.836183 11.702585 10.525985 9.386841 30 C 10.289402 11.394236 11.422280 10.340493 9.114432 31 C 8.930742 10.057800 10.142678 9.109418 7.852642 32 H 7.748484 8.151286 7.826901 7.044490 6.582940 33 H 9.020297 9.952645 9.971091 9.051007 8.020830 34 H 5.125621 6.001307 5.830368 4.707228 3.532706 35 H 6.794500 8.060672 8.386915 7.530289 6.158578 36 H 2.929820 4.248298 5.263257 5.269911 4.273327 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146708 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398807 2.151046 1.083880 2.146605 40 H 3.387749 3.865442 3.390615 2.142933 1.082932 41 H 8.287161 9.077879 8.702668 7.433005 6.453045 42 H 11.907886 12.903883 12.743003 11.547186 10.429440 43 H 10.999883 12.156941 12.270452 11.237326 9.979048 44 H 7.031621 8.173758 8.474225 7.697817 6.476020 45 H 5.349073 6.434984 6.719223 5.995977 4.816137 46 H 6.457701 7.444853 7.324578 6.168832 4.938821 47 H 6.796279 7.952862 8.107291 7.141745 5.829090 48 H 7.839937 8.942180 8.942954 7.832048 6.550470 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401613 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611094 5.565243 6.393858 7.183383 7.219604 33 H 3.042769 3.466351 3.851913 3.895605 3.512729 34 H 3.200702 3.615456 4.999272 5.878894 5.635985 35 H 2.748392 4.026713 4.977719 5.028598 4.074114 36 H 7.296495 8.323286 9.605071 10.016841 9.187264 37 H 8.320010 9.150080 10.514261 11.136911 10.472959 38 H 10.033018 10.637636 12.021222 12.827322 12.339098 39 H 8.129645 8.196837 9.492685 10.610109 10.565911 40 H 5.882798 6.142711 7.491849 8.486132 8.306162 41 H 2.144379 1.081201 2.145029 3.400279 3.866459 42 H 3.901651 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867987 3.379518 2.166306 1.083303 44 H 2.716110 3.950514 4.873480 4.922897 3.996105 45 H 3.453903 4.477317 5.691412 6.104954 5.400439 46 H 3.319551 3.663759 4.763787 5.475637 5.252275 47 H 4.012875 4.735689 5.661603 5.993371 5.440164 48 H 2.672647 3.195699 3.950224 4.277157 3.896933 31 32 33 34 35 31 C 0.000000 32 H 6.483937 0.000000 33 H 3.058032 4.158280 0.000000 34 H 4.434146 4.814106 4.817064 0.000000 35 H 2.805572 7.113619 4.799780 3.531282 0.000000 36 H 7.828612 8.693447 8.580073 5.281667 5.211907 37 H 9.094940 8.248268 9.230068 5.663446 6.806627 38 H 10.988979 8.918095 10.804197 7.026518 8.930656 39 H 9.408764 7.054873 9.294792 4.979350 8.067566 40 H 7.100187 6.208564 7.413988 2.736086 5.613549 41 H 3.363486 5.185976 4.004690 3.177903 4.516094 42 H 3.384171 7.961057 4.658027 6.930642 6.036838 43 H 2.129966 8.021367 4.066515 6.552396 4.538959 44 H 2.769753 5.161917 2.731051 3.613376 2.597063 45 H 4.082217 4.579211 3.808976 2.518550 3.043964 46 H 4.256901 7.273128 6.134737 2.689260 3.057135 47 H 4.448004 8.510532 6.798322 3.945978 2.525970 48 H 3.098760 7.810728 5.670003 3.788969 2.475723 36 37 38 39 40 36 H 0.000000 37 H 2.316703 0.000000 38 H 4.714120 2.460133 0.000000 39 H 6.282423 4.948540 4.291517 0.000000 40 H 4.739765 4.288342 4.949276 2.474888 0.000000 41 H 8.239557 8.838554 10.122311 7.367865 5.472377 42 H 11.080168 12.219788 13.899450 11.591233 9.509641 43 H 9.681041 11.097947 13.068790 11.517208 9.215176 44 H 6.043320 7.053021 8.983041 8.205678 6.031967 45 H 4.831152 5.465740 7.258943 6.560913 4.499913 46 H 5.806012 6.889753 8.470728 6.395655 4.056840 47 H 5.370637 6.979100 8.883898 7.560667 5.167518 48 H 6.700214 8.116084 9.932188 8.098383 5.710646 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441461 5.919379 4.469390 0.000000 45 H 4.560391 7.160313 6.041322 1.774007 0.000000 46 H 3.499757 6.436991 6.087599 4.752847 4.375519 47 H 4.900832 6.914256 6.022181 4.939787 4.826471 48 H 3.547583 5.178793 4.598596 4.434790 4.737023 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338054 0.0735401 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1354521298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0943455669 Hartrees. 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-44707.chk" B after Tr= 0.000119 -0.000007 0.000003 Rot= 1.000000 0.000000 0.000002 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000439 -0.000000350 2 9 0.000000045 -0.000000111 -0.000000093 3 9 0.000000362 0.000000297 0.000000170 4 8 0.000000165 0.000000288 -0.000000150 5 7 0.000000062 0.000000003 -0.000000157 6 7 -0.000000310 0.000000120 0.000000367 7 7 -0.000000361 0.000000143 0.000000198 8 7 -0.000000264 -0.000000195 -0.000000032 9 7 -0.000000335 0.000000131 0.000000037 10 6 -0.000000215 0.000000212 0.000000405 11 6 -0.000000413 0.000000265 0.000000198 12 6 -0.000000333 -0.000000016 0.000000003 13 6 0.000000263 -0.000000026 0.000000073 14 6 0.000000006 -0.000000094 -0.000000425 15 6 0.000000276 0.000000023 -0.000000104 16 6 0.000000321 -0.000000103 -0.000000007 17 6 -0.000000154 -0.000000292 -0.000000171 18 6 0.000000139 -0.000000125 -0.000000227 19 6 -0.000000004 0.000000129 0.000000175 20 6 -0.000000064 -0.000000220 -0.000000199 21 6 -0.000000174 -0.000000232 0.000000085 22 6 -0.000000129 -0.000000207 -0.000000095 23 6 -0.000000181 0.000000007 -0.000000106 24 6 -0.000000031 0.000000081 0.000000256 25 6 0.000000073 0.000000053 -0.000000008 26 6 0.000000301 -0.000000063 0.000000020 27 6 0.000000172 0.000000183 0.000000163 28 6 0.000000234 0.000000222 0.000000221 29 6 0.000000311 0.000000139 0.000000029 30 6 0.000000087 0.000000025 0.000000056 31 6 -0.000000027 -0.000000034 -0.000000067 32 1 -0.000000303 0.000000284 0.000000383 33 1 -0.000000103 0.000000034 0.000000169 34 1 0.000000081 0.000000011 0.000000066 35 1 0.000000052 -0.000000123 -0.000000204 36 1 -0.000000200 -0.000000355 -0.000000197 37 1 -0.000000310 -0.000000210 -0.000000137 38 1 -0.000000310 -0.000000140 -0.000000074 39 1 -0.000000014 0.000000188 0.000000115 40 1 0.000000100 0.000000078 -0.000000002 41 1 0.000000215 0.000000266 0.000000152 42 1 0.000000287 0.000000203 0.000000084 43 1 0.000000137 -0.000000033 -0.000000071 44 1 -0.000000285 -0.000000106 -0.000000032 45 1 -0.000000065 -0.000000065 -0.000000026 46 1 0.000000348 0.000000024 -0.000000088 47 1 0.000000308 -0.000000190 -0.000000236 48 1 0.000000349 -0.000000031 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000439 RMS 0.000000196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000529 RMS 0.000000085 Search for a local minimum. Step number 103 out of a maximum of 288 All quantities 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 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 DE= -2.55D-09 DEPred=-2.82D-09 R= 9.02D-01 Trust test= 9.02D-01 RLast= 4.63D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 1 1 0 1 1 Eigenvalues --- 0.00055 0.00197 0.00283 0.00370 0.00610 Eigenvalues --- 0.00797 0.00821 0.01180 0.01335 0.01528 Eigenvalues --- 0.01667 0.01870 0.01897 0.01936 0.02040 Eigenvalues --- 0.02092 0.02117 0.02154 0.02177 0.02190 Eigenvalues --- 0.02209 0.02230 0.02250 0.02266 0.02290 Eigenvalues --- 0.02358 0.02371 0.02408 0.02483 0.02545 Eigenvalues --- 0.02748 0.02896 0.03683 0.04142 0.04624 Eigenvalues --- 0.04770 0.04999 0.05148 0.05310 0.05539 Eigenvalues --- 0.05619 0.06043 0.06364 0.06807 0.07358 Eigenvalues --- 0.07923 0.08099 0.08892 0.09678 0.12359 Eigenvalues --- 0.12532 0.13563 0.14964 0.15227 0.15316 Eigenvalues --- 0.15481 0.15686 0.15784 0.15852 0.15977 Eigenvalues --- 0.15993 0.16019 0.16040 0.16371 0.17534 Eigenvalues --- 0.18602 0.19426 0.20265 0.20481 0.21145 Eigenvalues --- 0.22053 0.22283 0.22537 0.22860 0.23232 Eigenvalues --- 0.23371 0.23578 0.23858 0.24114 0.24417 Eigenvalues --- 0.24904 0.25028 0.25249 0.25880 0.26708 Eigenvalues --- 0.27400 0.28049 0.29583 0.29833 0.30981 Eigenvalues --- 0.32326 0.32982 0.33826 0.34343 0.34416 Eigenvalues --- 0.34619 0.34780 0.34920 0.35307 0.35464 Eigenvalues --- 0.35532 0.35576 0.35645 0.35675 0.35741 Eigenvalues --- 0.36016 0.36446 0.36732 0.37499 0.37632 Eigenvalues --- 0.38107 0.38990 0.40896 0.41787 0.42729 Eigenvalues --- 0.43576 0.44054 0.44401 0.44842 0.45133 Eigenvalues --- 0.45552 0.46910 0.47384 0.47496 0.48279 Eigenvalues --- 0.48476 0.49520 0.50052 0.50988 0.51431 Eigenvalues --- 0.52505 0.53200 0.54972 0.56183 0.57060 Eigenvalues --- 0.63899 0.65301 1.28375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-7.25367542D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.97699 0.02301 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 -0.00000 0.00000 0.00000 3.28311 R2 3.25236 0.00000 0.00000 -0.00000 0.00000 3.25236 R3 2.56799 -0.00000 0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 -0.00000 0.00000 0.00000 2.53436 R5 2.65095 -0.00000 0.00000 0.00000 0.00000 2.65095 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55414 0.00000 -0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 -0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 -0.00000 -0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 0.00000 0.00000 -0.00000 0.00000 2.48936 R11 2.56827 0.00000 -0.00000 0.00000 0.00000 2.56827 R12 2.48546 -0.00000 0.00000 0.00000 0.00000 2.48546 R13 2.45421 -0.00000 -0.00000 -0.00000 -0.00000 2.45421 R14 2.60921 -0.00000 -0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 -0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 0.00000 -0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 -0.00000 0.00000 -0.00000 0.00000 2.04206 R18 2.93059 -0.00000 0.00000 -0.00000 -0.00000 2.93059 R19 2.06057 0.00000 0.00000 0.00000 0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 0.00000 -0.00000 2.05881 R21 2.95057 0.00000 0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 -0.00000 -0.00000 0.00000 -0.00000 2.87829 R23 2.89797 -0.00000 -0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 0.00000 -0.00000 0.00000 0.00000 2.84359 R25 2.06386 0.00000 -0.00000 0.00000 0.00000 2.06386 R26 2.06136 0.00000 -0.00000 0.00000 0.00000 2.06136 R27 2.06391 0.00000 0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 0.00000 -0.00000 0.00000 0.00000 2.06258 R29 2.57710 0.00000 -0.00000 0.00000 0.00000 2.57710 R30 2.03926 0.00000 -0.00000 0.00000 0.00000 2.03926 R31 2.78286 -0.00000 -0.00000 -0.00000 -0.00000 2.78286 R32 2.71120 -0.00000 -0.00000 0.00000 -0.00000 2.71120 R33 2.64195 0.00000 0.00000 -0.00000 0.00000 2.64195 R34 2.64076 -0.00000 0.00000 0.00000 0.00000 2.64076 R35 2.61441 -0.00000 -0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 0.00000 -0.00000 0.00000 0.00000 2.04903 R37 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 0.00000 -0.00000 -0.00000 2.63929 R40 2.61617 -0.00000 0.00000 -0.00000 -0.00000 2.61617 R41 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R42 2.04644 0.00000 -0.00000 0.00000 -0.00000 2.04644 R43 2.62958 -0.00000 0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 0.00000 0.00000 0.00000 0.00000 2.63054 R45 2.61577 -0.00000 -0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 0.00000 -0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 -0.00000 0.00000 0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 0.00000 0.00000 2.04654 R50 2.61111 -0.00000 0.00000 -0.00000 0.00000 2.61111 R51 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 0.00000 0.00000 -0.00000 -0.00000 1.55983 A2 1.87129 0.00000 -0.00000 -0.00000 -0.00000 1.87129 A3 1.91139 0.00000 0.00000 0.00000 0.00000 1.91139 A4 2.10248 -0.00000 0.00000 -0.00000 -0.00000 2.10248 A5 2.26616 -0.00000 -0.00000 0.00000 0.00000 2.26616 A6 1.78736 -0.00000 -0.00000 -0.00000 -0.00000 1.78736 A7 1.78766 0.00000 -0.00000 0.00000 0.00000 1.78766 A8 1.96260 0.00000 0.00000 0.00000 0.00000 1.96260 A9 2.00995 -0.00000 0.00000 -0.00000 0.00000 2.00995 A10 2.12365 0.00000 -0.00000 0.00000 -0.00000 2.12365 A11 2.14956 0.00000 -0.00000 0.00000 0.00000 2.14956 A12 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 0.00000 -0.00000 0.00000 0.00000 2.14303 A14 2.21180 0.00000 0.00000 -0.00000 0.00000 2.21180 A15 1.95291 -0.00000 -0.00000 -0.00000 -0.00000 1.95291 A16 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A17 1.85398 0.00000 -0.00000 -0.00000 -0.00000 1.85398 A18 1.92479 0.00000 0.00000 0.00000 0.00000 1.92479 A19 1.91805 0.00000 -0.00000 -0.00000 -0.00000 1.91805 A20 1.90135 -0.00000 0.00000 0.00000 0.00000 1.90135 A21 1.91807 -0.00000 -0.00000 0.00000 -0.00000 1.91807 A22 1.92542 0.00000 0.00000 0.00000 0.00000 1.92542 A23 1.86601 -0.00000 -0.00000 0.00000 0.00000 1.86601 A24 1.91940 0.00000 0.00000 -0.00000 0.00000 1.91940 A25 1.90637 -0.00000 -0.00000 -0.00000 -0.00000 1.90637 A26 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A27 1.93838 -0.00000 -0.00000 -0.00000 -0.00000 1.93838 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88523 -0.00000 -0.00000 -0.00000 -0.00000 1.88523 A30 1.91051 -0.00000 -0.00000 -0.00000 -0.00000 1.91050 A31 1.90815 0.00000 -0.00000 0.00000 0.00000 1.90815 A32 1.89248 -0.00000 -0.00000 0.00000 0.00000 1.89248 A33 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A34 1.93145 0.00000 -0.00000 0.00000 0.00000 1.93145 A35 1.93000 -0.00000 -0.00000 0.00000 0.00000 1.93000 A36 1.90149 0.00000 0.00000 -0.00000 -0.00000 1.90149 A37 1.89358 0.00000 0.00000 0.00000 0.00000 1.89358 A38 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A39 1.98376 -0.00000 -0.00000 -0.00000 -0.00000 1.98376 A40 2.13780 -0.00000 0.00000 -0.00000 -0.00000 2.13780 A41 2.16148 0.00000 0.00000 0.00000 0.00000 2.16148 A42 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A43 2.11514 0.00000 0.00000 -0.00000 -0.00000 2.11514 A44 2.23918 0.00000 -0.00000 0.00000 0.00000 2.23918 A45 1.98988 0.00000 -0.00000 -0.00000 -0.00000 1.98988 A46 2.08302 -0.00000 -0.00000 -0.00000 -0.00000 2.08302 A47 2.21023 0.00000 0.00000 0.00000 0.00000 2.21023 A48 2.11537 0.00000 0.00000 0.00000 0.00000 2.11537 A49 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A50 2.07588 0.00000 -0.00000 0.00000 0.00000 2.07588 A51 2.10804 -0.00000 0.00000 -0.00000 -0.00000 2.10804 A52 2.09622 0.00000 0.00000 -0.00000 0.00000 2.09622 A53 2.07874 0.00000 -0.00000 0.00000 0.00000 2.07874 A54 2.09142 -0.00000 0.00000 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A73 2.07411 0.00000 -0.00000 -0.00000 -0.00000 2.07411 A74 2.13734 0.00000 0.00000 0.00000 0.00000 2.13734 A75 2.06441 0.00000 0.00000 -0.00000 -0.00000 2.06441 A76 2.09257 0.00000 -0.00000 0.00000 0.00000 2.09257 A77 2.12621 -0.00000 0.00000 -0.00000 -0.00000 2.12621 A78 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A79 2.12719 0.00000 0.00000 -0.00000 -0.00000 2.12719 A80 2.07795 0.00000 -0.00000 0.00000 0.00000 2.07795 A81 2.07980 -0.00000 0.00000 0.00000 0.00000 2.07980 A82 2.05327 0.00000 -0.00000 0.00000 0.00000 2.05327 A83 2.15009 -0.00000 0.00000 -0.00000 -0.00000 2.15009 A84 3.13950 -0.00000 -0.00000 0.00000 0.00000 3.13950 A85 3.14453 0.00000 0.00000 0.00000 0.00000 3.14453 D1 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D2 3.12333 -0.00000 -0.00000 -0.00001 -0.00001 3.12333 D3 0.00786 -0.00000 -0.00000 0.00000 -0.00000 0.00786 D4 -3.11157 -0.00000 -0.00000 -0.00000 -0.00000 -3.11158 D5 1.15828 0.00000 0.00000 0.00000 0.00000 1.15828 D6 -0.96100 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.084579D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003739 7.876327 6.631013 2 9 0 -2.037051 10.798950 2.859990 3 9 0 2.342084 9.517159 -0.057493 4 8 0 1.068445 8.394052 4.422445 5 7 0 1.132483 11.116161 5.112593 6 7 0 2.111610 10.809815 5.992518 7 7 0 2.806323 12.410061 4.556775 8 7 0 -0.505565 7.375456 6.475030 9 7 0 3.789948 4.382613 12.017795 10 6 0 3.088039 11.611767 5.619990 11 6 0 1.571635 12.064905 4.263015 12 6 0 -0.112554 10.386957 5.120477 13 6 0 -0.073891 9.166385 4.164607 14 6 0 -1.363291 8.304971 4.347111 15 6 0 -1.347178 7.085089 3.417930 16 6 0 -1.492516 7.846385 5.774456 17 6 0 -2.215677 7.206280 8.006548 18 6 0 -0.890180 7.013010 7.750620 19 6 0 3.003294 4.831813 11.298674 20 6 0 0.112424 6.461164 8.677374 21 6 0 -0.129326 6.399355 10.052983 22 6 0 0.812312 5.864602 10.914021 23 6 0 2.024285 5.386473 10.408575 24 6 0 2.280223 5.453544 9.037212 25 6 0 1.330384 5.986960 8.182884 26 6 0 0.038763 9.658139 2.727459 27 6 0 1.155009 9.346417 1.957309 28 6 0 1.257131 9.832204 0.665174 29 6 0 0.283169 10.631444 0.093089 30 6 0 -0.835673 10.950794 0.852038 31 6 0 -0.934603 10.461771 2.140552 32 1 0 4.037266 11.627665 6.135885 33 1 0 0.962311 12.462244 3.463914 34 1 0 0.964569 8.014215 5.312975 35 1 0 -2.224905 8.931416 4.106348 36 1 0 -2.763557 6.975165 8.907070 37 1 0 -1.054935 6.790239 10.460619 38 1 0 0.620365 5.822053 11.979908 39 1 0 3.222361 5.085634 8.647579 40 1 0 1.524214 6.036169 7.118576 41 1 0 1.941994 8.734724 2.376211 42 1 0 0.407202 10.991396 -0.920767 43 1 0 -1.632943 11.572178 0.462436 44 1 0 -0.928073 11.056586 4.845674 45 1 0 -0.261686 10.050315 6.145847 46 1 0 -0.449550 6.493846 3.603921 47 1 0 -2.225777 6.459114 3.588417 48 1 0 -1.344534 7.399027 2.372585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867939 0.000000 3 F 8.718157 5.415858 0.000000 4 O 4.661383 4.227163 4.790968 0.000000 5 N 5.469045 3.901384 5.545244 2.808966 0.000000 6 N 5.931258 5.198485 6.190857 3.064186 1.351594 7 N 7.655980 5.378944 5.465882 4.377968 2.187431 8 N 2.552661 5.209057 7.441092 2.779954 4.304917 9 N 9.347601 12.609072 13.201229 9.010414 10.004229 10 C 7.217024 5.877484 6.097347 3.983286 2.080210 11 C 6.639702 4.073542 5.074582 3.708609 1.347127 12 C 4.116300 2.997204 5.795961 2.419438 1.442886 13 C 4.041215 2.867280 4.877100 1.402822 2.481057 14 C 2.844471 2.980842 5.882154 2.434532 3.836358 15 C 3.700562 3.818375 5.621759 2.925349 5.026942 16 C 1.737349 4.184289 7.176857 2.947268 4.245011 17 C 1.721075 6.279032 9.546837 5.004203 5.905279 18 C 2.542827 6.290224 8.813904 4.101248 5.280738 19 C 8.193936 11.498835 12.302528 7.982212 9.014465 20 C 3.987575 7.568262 9.518843 4.770162 5.951233 21 C 4.706759 8.644941 10.865095 6.092326 6.946069 22 C 6.078934 9.865804 11.664283 6.971677 7.831855 23 C 6.763903 10.137579 11.256205 6.767046 7.853157 24 C 6.291259 9.239605 9.961448 5.604558 6.984639 25 C 4.976207 7.926416 9.021621 4.472538 5.981183 26 C 5.260171 2.372344 3.616784 2.351837 3.001819 27 C 6.426496 3.621316 2.344723 2.644124 3.617779 28 C 7.587602 4.074733 1.341128 4.027526 4.630726 29 C 7.819136 3.614861 2.345941 4.936183 5.113874 30 C 6.895608 2.344832 3.602874 4.786482 4.696096 31 C 5.579434 1.358923 4.057138 3.673513 3.678872 32 H 7.993338 6.950942 6.759128 4.712328 3.121943 33 H 6.840373 3.482449 4.793497 4.180937 2.135191 34 H 4.183743 4.773008 5.744416 0.973709 3.112944 35 H 2.844948 2.253082 6.207903 3.351840 4.130096 36 H 2.459718 7.191406 10.625097 6.067069 6.835571 37 H 4.432077 8.648924 11.384485 6.598522 7.218017 38 H 6.779738 10.724005 12.708939 7.995699 8.686188 39 H 7.114692 9.685019 9.807731 5.782451 7.295956 40 H 4.911850 7.314524 8.017616 3.610604 5.475742 41 H 6.580309 4.508645 2.587507 2.250826 3.716765 42 H 8.852545 4.506166 2.581160 5.977738 6.078078 43 H 7.320501 2.551362 4.504916 5.751491 5.429502 44 H 4.196412 2.288919 6.091371 3.354742 2.078626 45 H 3.532770 3.809099 6.748726 2.735429 2.036504 46 H 4.195047 4.648389 5.508139 2.566140 5.113191 47 H 3.445448 4.404589 6.596185 3.910432 5.940464 48 H 4.595104 3.503800 4.897236 3.318805 5.240262 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344795 6.324204 0.000000 9 N 8.968261 11.003375 7.624355 0.000000 10 C 1.317314 1.359068 5.620624 9.679114 0.000000 11 C 2.204088 1.315250 5.585579 11.138902 2.084753 12 C 2.426143 3.595908 3.325419 9.942569 3.463159 13 C 3.289154 4.355556 2.954965 9.974281 4.253920 14 C 4.588741 5.855033 2.475425 10.038932 5.689416 15 C 5.697833 6.848640 3.184098 10.375506 6.709026 16 C 4.671102 6.386698 1.298710 8.881521 5.931563 17 C 5.980568 8.012538 2.301880 7.754401 7.296121 18 C 5.149504 7.279625 1.380734 6.857942 6.443165 19 C 8.042817 10.145041 6.484579 1.156607 8.844344 20 C 5.487801 7.721775 2.463364 5.385441 6.688093 21 C 6.400104 8.657652 3.727745 4.825811 7.561224 22 C 7.096795 9.339898 4.870742 3.504416 8.138526 23 C 6.994414 9.175290 5.082222 2.591310 7.925680 24 C 6.163460 8.291214 4.244896 3.508566 7.088983 25 C 5.354245 7.522187 2.866251 4.830107 6.426214 26 C 4.035302 4.310321 4.421675 11.323113 4.634812 27 C 4.397674 4.343959 5.201153 11.523699 4.720556 28 C 5.483288 4.918323 6.549590 12.845046 5.573981 29 C 6.178857 5.427179 7.207824 13.912009 6.274947 30 C 5.927132 5.396172 6.671585 13.755418 6.210135 31 C 4.923229 4.860915 5.338268 12.523477 5.441564 32 H 2.097042 2.149640 6.231663 9.335353 1.080478 33 H 3.231911 2.144166 6.090722 12.101440 3.144947 34 H 3.097235 4.825698 1.979817 8.131784 4.188766 35 H 5.088358 6.133279 3.314784 10.929825 6.140258 36 H 6.853204 8.915533 3.342690 7.703659 8.157459 37 H 6.793226 9.019262 4.065613 5.629774 7.990184 38 H 7.934130 10.162833 5.829620 3.481334 8.947556 39 H 6.406978 8.399703 4.884741 3.489233 7.195467 40 H 4.939711 6.988071 2.515522 5.645364 5.981522 41 H 4.172823 4.360049 4.963715 10.738526 4.484740 42 H 7.122604 6.145881 8.282872 14.917284 7.096002 43 H 6.721955 6.096945 7.418540 14.650048 6.992110 44 H 3.258193 3.982596 4.047719 10.873866 4.127583 45 H 2.496574 4.184045 2.706051 9.111441 3.733003 46 H 5.558105 6.819843 3.003937 9.655254 6.540045 47 H 6.597062 7.853249 3.483008 10.561970 7.675530 48 H 6.056593 6.863728 4.187418 11.335419 6.923909 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334495 1.550799 0.000000 14 C 4.770531 2.548941 1.561375 0.000000 15 C 5.833713 3.914753 2.551584 1.533541 0.000000 16 C 5.428571 2.964201 2.519228 1.504764 2.480708 17 C 7.208606 4.782179 4.815575 3.914736 4.671659 18 C 6.614043 4.348088 4.261788 3.671085 4.357321 19 C 10.191554 8.873458 8.896769 8.913704 9.279547 20 C 7.281330 5.302262 5.264788 4.932396 5.493766 21 C 8.277406 6.342781 6.506343 6.140930 6.780658 22 C 9.124484 7.407579 7.565825 7.335731 7.895845 23 C 9.087038 7.585177 7.594552 7.532240 7.944884 24 C 8.185667 6.738306 6.562722 6.588086 6.884498 25 C 7.236365 5.551610 5.312935 5.228977 5.574945 26 C 3.240394 2.506113 1.523124 2.533789 3.003026 27 C 3.588876 3.563014 2.532740 3.624582 3.675317 28 C 4.245977 4.693987 3.802758 4.770295 4.680463 29 C 4.593826 5.048861 4.341791 5.120548 5.127303 30 C 4.321012 4.365820 3.838951 4.415235 4.667881 31 C 3.654602 3.092137 2.552577 3.115199 3.633717 32 H 3.127004 4.448755 5.181260 6.588325 7.550796 33 H 1.080609 2.864673 3.525248 4.844727 5.852320 34 H 4.228361 2.612882 1.929933 2.536998 3.130278 35 H 4.925141 2.758457 2.164594 1.092145 2.157139 36 H 8.140429 5.745122 5.875942 4.952005 5.669997 37 H 8.551682 6.507040 6.800609 6.305907 7.054914 38 H 9.971387 8.272080 8.529096 8.267972 8.875469 39 H 8.405922 7.187916 6.900351 7.063028 7.226876 40 H 6.670992 5.059721 4.591092 4.600670 4.799991 41 H 3.845426 3.805527 2.729191 3.872214 3.824281 42 H 5.420324 6.093613 5.424310 6.172687 6.096013 43 H 4.995648 5.041198 4.682366 5.083115 5.380573 44 H 2.757669 1.090408 2.183195 2.830082 4.241095 45 H 3.311298 1.089473 2.177593 2.737738 4.172816 46 H 5.962910 4.191637 2.756439 2.160423 1.090824 47 H 6.804433 4.716022 3.505984 2.174094 1.092175 48 H 5.817919 4.242217 2.819473 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734141 6.611646 5.701355 0.000000 20 C 3.594662 2.534810 1.472624 4.228845 0.000000 21 C 4.717836 3.031813 2.501269 3.717828 1.398058 22 C 5.971166 4.407065 3.771528 2.452553 2.418330 23 C 6.316179 5.201799 4.266668 1.434707 2.794142 24 C 5.532163 4.934316 3.760148 2.454301 2.417465 25 C 4.150511 3.753983 2.484056 3.720369 1.397432 26 C 3.861535 6.242026 5.752545 10.273636 6.754817 27 C 4.881608 7.248103 6.571913 10.538450 7.387214 28 C 6.132601 8.535317 7.922268 11.879576 8.767531 29 C 6.571723 8.977684 8.550298 12.907360 9.545173 30 C 5.856535 8.192241 7.943522 12.700859 9.071469 31 C 4.511848 6.830028 6.585498 11.448784 7.735060 32 H 6.708741 7.883358 6.941335 8.596924 6.968234 33 H 5.715850 7.639390 7.176470 11.125312 7.994712 34 H 2.505673 4.245239 3.222517 7.079031 3.802275 35 H 2.120442 4.264708 4.329260 9.791342 5.697327 36 H 3.491108 1.079132 2.201897 6.600781 2.930567 37 H 4.823592 2.746430 2.724126 4.583339 2.156613 38 H 6.860744 5.074132 4.646181 2.668897 3.401940 39 H 6.173058 5.871995 4.629504 2.672212 3.400688 40 H 3.766192 4.018015 2.680111 4.594711 2.145605 41 H 4.912542 7.164012 6.314252 9.796398 6.944138 42 H 7.637148 10.045076 9.628276 13.928205 10.617636 43 H 6.489901 8.735803 8.628750 13.577602 9.831275 44 H 3.389192 5.145280 4.979021 9.790029 6.073093 45 H 2.551506 3.920309 3.492209 8.027733 4.408015 46 H 2.761949 4.796863 4.202237 8.596145 5.104587 47 H 2.690903 4.480875 4.406195 9.457238 5.600417 48 H 3.434349 5.704172 5.410980 10.255206 6.538552 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019428 9.055887 9.010492 7.906690 6.701305 27 C 8.710605 9.615777 9.373404 8.157548 7.076333 28 C 10.091466 10.999027 10.737174 9.503178 8.444360 29 C 10.829600 11.836188 11.702584 10.525978 9.386835 30 C 10.289408 11.394240 11.422278 10.340486 9.114426 31 C 8.930748 10.057805 10.142676 9.109411 7.852635 32 H 7.748509 8.151308 7.826906 7.044478 6.582930 33 H 9.020318 9.952662 9.971090 9.050990 8.020814 34 H 5.125628 6.001311 5.830366 4.707220 3.532698 35 H 6.794502 8.060673 8.386913 7.530286 6.158575 36 H 2.929820 4.248298 5.263259 5.269913 4.273329 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146707 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398807 2.151046 1.083879 2.146604 40 H 3.387749 3.865442 3.390615 2.142933 1.082932 41 H 8.287168 9.077884 8.702668 7.432999 6.453039 42 H 11.907892 12.903888 12.743003 11.547180 10.429434 43 H 10.999889 12.156945 12.270450 11.237319 9.979042 44 H 7.031633 8.173767 8.474224 7.697807 6.476010 45 H 5.349088 6.434994 6.719222 5.995966 4.816125 46 H 6.457699 7.444851 7.324579 6.168836 4.938825 47 H 6.796270 7.952855 8.107289 7.141749 5.829093 48 H 7.839935 8.942179 8.942955 7.832050 6.550472 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383716 0.000000 30 C 2.439837 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611099 5.565249 6.393865 7.183389 7.219608 33 H 3.042748 3.466320 3.851880 3.895578 3.512710 34 H 3.200702 3.615456 4.999273 5.878895 5.635985 35 H 2.748391 4.026712 4.977718 5.028596 4.074112 36 H 7.296501 8.323290 9.605074 10.016844 9.187268 37 H 8.320022 9.150091 10.514273 11.136923 10.472971 38 H 10.033026 10.637644 12.021230 12.827331 12.339106 39 H 8.129632 8.196825 9.492673 10.610097 10.565899 40 H 5.882784 6.142698 7.491837 8.486120 8.306150 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901651 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716111 3.950514 4.873480 4.922897 3.996106 45 H 3.453903 4.477315 5.691410 6.104953 5.400439 46 H 3.319546 3.663756 4.763783 5.475632 5.252270 47 H 4.012873 4.735688 5.661602 5.993369 5.440161 48 H 2.672645 3.195700 3.950223 4.277154 3.896928 31 32 33 34 35 31 C 0.000000 32 H 6.483940 0.000000 33 H 3.058016 4.158281 0.000000 34 H 4.434146 4.814112 4.817053 0.000000 35 H 2.805570 7.113619 4.799772 3.531282 0.000000 36 H 7.828618 8.693470 8.580097 5.281672 5.211909 37 H 9.094951 8.248305 9.230103 5.663457 6.806631 38 H 10.988987 8.918125 10.804222 7.026524 8.930658 39 H 9.408752 7.054846 9.294761 4.979337 8.067561 40 H 7.100174 6.208538 7.413956 2.736068 5.613544 41 H 3.363486 5.185983 4.004658 3.177904 4.516095 42 H 3.384171 7.961064 4.658001 6.930642 6.036836 43 H 2.129966 8.021370 4.066502 6.552396 4.538957 44 H 2.769753 5.161915 2.731060 3.613376 2.597060 45 H 4.082217 4.579205 3.808980 2.518547 3.043965 46 H 4.256895 7.273133 6.134716 2.689260 3.057134 47 H 4.448001 8.510536 6.798307 3.945978 2.525972 48 H 3.098755 7.810735 5.669983 3.788971 2.475723 36 37 38 39 40 36 H 0.000000 37 H 2.316701 0.000000 38 H 4.714120 2.460132 0.000000 39 H 6.282426 4.948540 4.291516 0.000000 40 H 4.739768 4.288342 4.949276 2.474888 0.000000 41 H 8.239561 8.838566 10.122319 7.367853 5.472364 42 H 11.080171 12.219799 13.899459 11.591221 9.509629 43 H 9.681046 11.097959 13.068798 11.517196 9.215164 44 H 6.043338 7.053043 8.983056 8.205660 6.031947 45 H 4.831176 5.465766 7.258959 6.560893 4.499891 46 H 5.806004 6.889749 8.470725 6.395661 4.056848 47 H 5.370622 6.979088 8.883889 7.560673 5.167528 48 H 6.700206 8.116081 9.932186 8.098387 5.710651 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441461 5.919379 4.469390 0.000000 45 H 4.560388 7.160312 6.041322 1.774007 0.000000 46 H 3.499756 6.436986 6.087594 4.752845 4.375518 47 H 4.900832 6.914254 6.022178 4.939785 4.826472 48 H 3.547586 5.178790 4.598591 4.434788 4.737024 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338053 0.0735401 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1353457825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0942391967 Hartrees. 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-44707.chk" B after Tr= -0.000004 -0.000003 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000283 -0.000000334 2 9 -0.000000056 -0.000000230 -0.000000164 3 9 0.000000364 0.000000352 0.000000225 4 8 -0.000000066 0.000000174 0.000000102 5 7 -0.000000331 0.000000299 0.000000176 6 7 -0.000000096 0.000000091 0.000000042 7 7 -0.000000367 0.000000243 0.000000451 8 7 -0.000000031 -0.000000149 -0.000000326 9 7 0.000000025 -0.000000005 0.000000363 10 6 -0.000000219 0.000000322 0.000000200 11 6 -0.000000027 -0.000000002 0.000000211 12 6 -0.000000347 -0.000000099 -0.000000127 13 6 0.000000183 0.000000096 0.000000109 14 6 -0.000000131 -0.000000133 -0.000000175 15 6 0.000000388 -0.000000232 -0.000000215 16 6 0.000000119 -0.000000066 -0.000000320 17 6 -0.000000006 -0.000000180 -0.000000111 18 6 -0.000000057 -0.000000117 -0.000000078 19 6 -0.000000139 0.000000097 0.000000071 20 6 -0.000000014 -0.000000216 -0.000000087 21 6 -0.000000254 -0.000000157 -0.000000224 22 6 -0.000000368 -0.000000015 0.000000107 23 6 -0.000000085 -0.000000024 -0.000000008 24 6 -0.000000075 0.000000054 -0.000000188 25 6 -0.000000071 0.000000081 0.000000041 26 6 0.000000074 0.000000186 0.000000053 27 6 0.000000092 0.000000032 0.000000123 28 6 0.000000209 0.000000234 -0.000000011 29 6 0.000000233 0.000000184 0.000000163 30 6 0.000000223 -0.000000023 -0.000000029 31 6 0.000000265 -0.000000046 -0.000000044 32 1 -0.000000272 0.000000308 0.000000399 33 1 -0.000000159 0.000000160 0.000000355 34 1 0.000000119 0.000000088 -0.000000094 35 1 0.000000112 -0.000000242 -0.000000139 36 1 -0.000000180 -0.000000413 -0.000000245 37 1 -0.000000240 -0.000000194 -0.000000120 38 1 -0.000000270 -0.000000119 0.000000053 39 1 0.000000095 0.000000087 0.000000141 40 1 0.000000054 0.000000001 0.000000042 41 1 0.000000259 0.000000218 0.000000158 42 1 0.000000297 0.000000184 0.000000117 43 1 0.000000131 -0.000000032 -0.000000064 44 1 -0.000000110 -0.000000226 0.000000008 45 1 -0.000000145 -0.000000042 -0.000000018 46 1 0.000000248 0.000000031 -0.000000170 47 1 0.000000272 -0.000000214 -0.000000283 48 1 0.000000341 -0.000000063 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000451 RMS 0.000000191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000526 RMS 0.000000120 Search for a local minimum. Step number 104 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 DE= -1.32D-11 DEPred=-1.08D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 1 1 0 1 Eigenvalues --- 0.00000 0.00001 0.00135 0.00187 0.00206 Eigenvalues --- 0.00402 0.00685 0.00815 0.01046 0.01392 Eigenvalues --- 0.01571 0.01799 0.01861 0.01894 0.01948 Eigenvalues --- 0.02013 0.02104 0.02109 0.02158 0.02172 Eigenvalues --- 0.02184 0.02191 0.02215 0.02233 0.02251 Eigenvalues --- 0.02278 0.02318 0.02373 0.02429 0.02574 Eigenvalues --- 0.02725 0.02826 0.03339 0.03568 0.03961 Eigenvalues --- 0.04398 0.04681 0.04837 0.05159 0.05416 Eigenvalues --- 0.05459 0.05600 0.05806 0.05886 0.06494 Eigenvalues --- 0.07529 0.07925 0.08651 0.09119 0.11333 Eigenvalues --- 0.12488 0.12982 0.13902 0.14717 0.15058 Eigenvalues --- 0.15213 0.15360 0.15681 0.15794 0.15911 Eigenvalues --- 0.15954 0.15986 0.16022 0.16176 0.17331 Eigenvalues --- 0.18075 0.18466 0.19351 0.19697 0.20266 Eigenvalues --- 0.21293 0.21935 0.22268 0.22292 0.22584 Eigenvalues --- 0.22737 0.23220 0.23479 0.23882 0.24079 Eigenvalues --- 0.24454 0.24721 0.25127 0.25229 0.26426 Eigenvalues --- 0.27359 0.27884 0.28502 0.28865 0.30436 Eigenvalues --- 0.30877 0.31978 0.33073 0.33762 0.34110 Eigenvalues --- 0.34436 0.34660 0.34768 0.35274 0.35501 Eigenvalues --- 0.35509 0.35576 0.35608 0.35673 0.35727 Eigenvalues --- 0.35901 0.35982 0.36411 0.37160 0.37425 Eigenvalues --- 0.38509 0.38684 0.40442 0.40953 0.42186 Eigenvalues --- 0.42831 0.43372 0.43903 0.44696 0.44859 Eigenvalues --- 0.45363 0.46271 0.46948 0.47391 0.47793 Eigenvalues --- 0.48278 0.48928 0.49808 0.50394 0.50964 Eigenvalues --- 0.52117 0.54029 0.55508 0.56328 0.58365 Eigenvalues --- 0.63231 0.65053 1.27072 Eigenvalue 1 is 7.69D-07 Eigenvector: D13 D66 D64 D61 D60 1 -0.23391 -0.21858 -0.21752 -0.20222 -0.19069 D65 D63 D62 D6 D68 1 -0.18970 -0.18865 -0.18685 0.17550 -0.17128 Eigenvalue 2 is 5.01D-06 Eigenvector: D76 D74 D75 D73 D66 1 0.34929 0.30180 0.29397 0.24647 -0.23188 D65 D68 D64 D34 D67 1 -0.21477 -0.19388 -0.17819 -0.17770 -0.17676 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.70511872D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 -0.00000 0.00000 0.00000 0.00000 3.28311 R2 3.25236 0.00000 0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 0.00000 0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 -0.00000 0.00000 0.00000 0.00000 2.53436 R5 2.65095 -0.00000 0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 -0.00000 0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 0.00000 0.00000 0.00000 0.00000 2.55414 R8 2.54570 -0.00000 0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 0.00000 0.00000 0.00000 0.00000 2.72666 R10 2.48936 0.00000 0.00000 -0.00000 -0.00000 2.48936 R11 2.56827 -0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 -0.00000 0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R18 2.93059 0.00000 0.00000 -0.00000 -0.00000 2.93058 R19 2.06057 -0.00000 0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95057 0.00000 0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 -0.00000 0.00000 -0.00000 -0.00000 2.87829 R23 2.89797 0.00000 0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 -0.00000 0.00000 -0.00000 -0.00000 2.84359 R25 2.06386 -0.00000 0.00000 -0.00000 -0.00000 2.06385 R26 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 -0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 -0.00000 0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 0.00000 0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 0.00000 0.00000 0.00000 0.00000 2.78286 R32 2.71120 0.00000 0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63929 0.00000 0.00000 0.00000 0.00000 2.63929 R40 2.61617 0.00000 0.00000 0.00000 0.00000 2.61617 R41 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 -0.00000 0.00000 0.00000 0.00000 2.04645 R43 2.62958 -0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63054 -0.00000 0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R46 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R47 2.61484 -0.00000 0.00000 0.00000 0.00000 2.61484 R48 2.62515 -0.00000 0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R51 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.87129 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 0.000229 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.013649D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003748 7.876271 6.630980 2 9 0 -2.037050 10.798959 2.860028 3 9 0 2.342066 9.517219 -0.057507 4 8 0 1.068445 8.394015 4.422408 5 7 0 1.132508 11.116124 5.112593 6 7 0 2.111665 10.809747 5.992476 7 7 0 2.806333 12.410035 4.556757 8 7 0 -0.505566 7.375434 6.475019 9 7 0 3.789955 4.382734 12.017857 10 6 0 3.088082 11.611710 5.619942 11 6 0 1.571638 12.064887 4.263026 12 6 0 -0.112526 10.386914 5.120496 13 6 0 -0.073886 9.166364 4.164599 14 6 0 -1.363289 8.304956 4.347099 15 6 0 -1.347187 7.085084 3.417905 16 6 0 -1.492515 7.846355 5.774438 17 6 0 -2.215694 7.206224 8.006518 18 6 0 -0.890190 7.012978 7.750604 19 6 0 3.003295 4.831900 11.298721 20 6 0 0.112413 6.461154 8.677373 21 6 0 -0.129341 6.399375 10.052983 22 6 0 0.812300 5.864652 10.914036 23 6 0 2.024280 5.386522 10.408605 24 6 0 2.280220 5.453560 9.037240 25 6 0 1.330377 5.986946 8.182897 26 6 0 0.038759 9.658147 2.727461 27 6 0 1.155000 9.346436 1.957297 28 6 0 1.257118 9.832250 0.665172 29 6 0 0.283155 10.631508 0.093111 30 6 0 -0.835683 10.950843 0.852073 31 6 0 -0.934608 10.461793 2.140577 32 1 0 4.037328 11.627590 6.135805 33 1 0 0.962290 12.462255 3.463958 34 1 0 0.964580 8.014172 5.312936 35 1 0 -2.224904 8.931405 4.106345 36 1 0 -2.763581 6.975097 8.907031 37 1 0 -1.054953 6.790262 10.460607 38 1 0 0.620351 5.822128 11.979924 39 1 0 3.222363 5.085651 8.647620 40 1 0 1.524211 6.036133 7.118589 41 1 0 1.941984 8.734729 2.376182 42 1 0 0.407183 10.991483 -0.920737 43 1 0 -1.632952 11.572238 0.462488 44 1 0 -0.928056 11.056544 4.845730 45 1 0 -0.261626 10.050248 6.145862 46 1 0 -0.449573 6.493821 3.603898 47 1 0 -2.225800 6.459123 3.588378 48 1 0 -1.344529 7.399032 2.372564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867924 0.000000 3 F 8.718159 5.415859 0.000000 4 O 4.661395 4.227161 4.790964 0.000000 5 N 5.469073 3.901377 5.545220 2.808975 0.000000 6 N 5.931309 5.198479 6.190801 3.064178 1.351595 7 N 7.656008 5.378924 5.465836 4.377982 2.187430 8 N 2.552661 5.209043 7.441112 2.779969 4.304910 9 N 9.347601 12.609035 13.201277 9.010429 10.004160 10 C 7.217070 5.877472 6.097284 3.983289 2.080211 11 C 6.639719 4.073525 5.074562 3.708627 1.347127 12 C 4.116316 2.997213 5.795956 2.419435 1.442886 13 C 4.041221 2.867278 4.877100 1.402822 2.481056 14 C 2.844466 2.980836 5.882159 2.434529 3.836359 15 C 3.700543 3.818377 5.621776 2.925338 5.026941 16 C 1.737350 4.184277 7.176865 2.947276 4.245018 17 C 1.721074 6.279013 9.546851 5.004224 5.905301 18 C 2.542826 6.290205 8.813927 4.101269 5.280741 19 C 8.193935 11.498800 12.302575 7.982230 9.014405 20 C 3.987574 7.568239 9.518877 4.770186 5.951218 21 C 4.706756 8.644900 10.865119 6.092344 6.946038 22 C 6.078932 9.865761 11.664313 6.971695 7.831810 23 C 6.763902 10.137549 11.256249 6.767067 7.853110 24 C 6.291259 9.239592 9.961505 5.604583 6.984607 25 C 4.976207 7.926409 9.021674 4.472568 5.981169 26 C 5.260170 2.372343 3.616785 2.351835 3.001805 27 C 6.426498 3.621316 2.344724 2.644120 3.617761 28 C 7.587601 4.074734 1.341128 4.027523 4.630703 29 C 7.819129 3.614861 2.345942 4.936179 5.113849 30 C 6.895598 2.344832 3.602875 4.786478 4.696076 31 C 5.579425 1.358923 4.057140 3.673511 3.678858 32 H 7.993394 6.950929 6.759045 4.712325 3.121945 33 H 6.840375 3.482431 4.793510 4.180965 2.135191 34 H 4.183764 4.773005 5.744413 0.973709 3.112948 35 H 2.844941 2.253076 6.207902 3.351840 4.130102 36 H 2.459717 7.191385 10.625110 6.067092 6.835597 37 H 4.432072 8.648871 11.384496 6.598537 7.217986 38 H 6.779735 10.723951 12.708963 7.995714 8.686134 39 H 7.114693 9.685016 9.807800 5.782478 7.295924 40 H 4.911851 7.314535 8.017680 3.610639 5.475742 41 H 6.580313 4.508644 2.587508 2.250822 3.716751 42 H 8.852537 4.506165 2.581162 5.977734 6.078051 43 H 7.320488 2.551363 4.504916 5.751488 5.429483 44 H 4.196397 2.288937 6.091384 3.354740 2.078627 45 H 3.532810 3.809121 6.748713 2.735415 2.036504 46 H 4.195021 4.648402 5.508182 2.566139 5.113201 47 H 3.445423 4.404576 6.596198 3.910429 5.940464 48 H 4.595092 3.503814 4.897238 3.318779 5.240252 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344796 6.324208 0.000000 9 N 8.968186 11.003321 7.624356 0.000000 10 C 1.317314 1.359069 5.620631 9.679051 0.000000 11 C 2.204088 1.315248 5.585576 11.138842 2.084753 12 C 2.426142 3.595909 3.325391 9.942491 3.463158 13 C 3.289145 4.355554 2.954965 9.974269 4.253914 14 C 4.588742 5.855030 2.475429 10.038938 5.689416 15 C 5.697823 6.848636 3.184113 10.375552 6.709018 16 C 4.671119 6.386707 1.298710 8.881522 5.931580 17 C 5.980617 8.012568 2.301881 7.754403 7.296170 18 C 5.149525 7.279641 1.380734 6.857943 6.443191 19 C 8.042754 10.144999 6.484579 1.156607 8.844295 20 C 5.487800 7.721779 2.463365 5.385441 6.688103 21 C 6.400094 8.657639 3.727742 4.825811 7.561224 22 C 7.096765 9.339872 4.870740 3.504416 8.138508 23 C 6.994370 9.175264 5.082223 2.591310 7.925651 24 C 6.163420 8.291204 4.244900 3.508567 7.088962 25 C 5.354229 7.522195 2.866257 4.830107 6.426215 26 C 4.035275 4.310299 4.421680 11.323113 4.634784 27 C 4.397631 4.343931 5.201167 11.523723 4.720514 28 C 5.483240 4.918280 6.549605 12.845074 5.573927 29 C 6.178813 5.427129 7.207832 13.912023 6.274893 30 C 5.927100 5.396129 6.671586 13.755410 6.210093 31 C 4.923208 4.860886 5.338266 12.523462 5.441537 32 H 2.097043 2.149642 6.231676 9.335291 1.080479 33 H 3.231911 2.144162 6.090717 12.101385 3.144946 34 H 3.097228 4.825710 1.979836 8.131792 4.188771 35 H 5.088368 6.133276 3.314783 10.929819 6.140263 36 H 6.853262 8.915570 3.342691 7.703662 8.157518 37 H 6.793226 9.019247 4.065607 5.629774 7.990190 38 H 7.934097 10.162797 5.829616 3.481334 8.947532 39 H 6.406927 8.399693 4.884747 3.489233 7.195437 40 H 4.939699 6.988093 2.515532 5.645366 5.981529 41 H 4.172778 4.360032 4.963734 10.738563 4.484701 42 H 7.122556 6.145824 8.282882 14.917302 7.095942 43 H 6.721928 6.096900 7.418537 14.650032 6.992071 44 H 3.258196 3.982601 4.047672 10.873765 4.127588 45 H 2.496573 4.184044 2.706008 9.111331 3.733002 46 H 5.558099 6.819857 3.003950 9.655308 6.540048 47 H 6.597061 7.853246 3.483035 10.562046 7.675529 48 H 6.056568 6.863710 4.187429 11.335460 6.923884 11 12 13 14 15 11 C 0.000000 12 C 2.527302 0.000000 13 C 3.334497 1.550797 0.000000 14 C 4.770529 2.548940 1.561375 0.000000 15 C 5.833713 3.914752 2.551583 1.533541 0.000000 16 C 5.428574 2.964195 2.519229 1.504763 2.480706 17 C 7.208621 4.782178 4.815582 3.914735 4.671653 18 C 6.614045 4.348066 4.261791 3.671087 4.357330 19 C 10.191504 8.873387 8.896759 8.913710 9.279590 20 C 7.281320 5.302223 5.264788 4.932401 5.493789 21 C 8.277377 6.342727 6.506333 6.140927 6.780679 22 C 9.124443 7.407515 7.565814 7.335731 7.895874 23 C 9.087002 7.585114 7.594545 7.532247 7.944922 24 C 8.185650 6.738257 6.562725 6.588099 6.884539 25 C 7.236364 5.551575 5.312944 5.228992 5.574980 26 C 3.240382 2.506113 1.523123 2.533790 3.003034 27 C 3.588865 3.563010 2.532739 3.624584 3.675327 28 C 4.245956 4.693984 3.802757 4.770298 4.680477 29 C 4.593795 5.048860 4.341790 5.120550 5.127318 30 C 4.320982 4.365823 3.838949 4.415234 4.667893 31 C 3.654581 3.092142 2.552576 3.115197 3.633725 32 H 3.127005 4.448755 5.181251 6.588325 7.550784 33 H 1.080608 2.864679 3.525259 4.844727 5.852330 34 H 4.228372 2.612871 1.929932 2.537000 3.130273 35 H 4.925138 2.758468 2.164596 1.092145 2.157136 36 H 8.140447 5.745123 5.875949 4.952003 5.669989 37 H 8.551647 6.506986 6.800593 6.305898 7.054925 38 H 9.971334 8.272009 8.529079 8.267967 8.875496 39 H 8.405908 7.187870 6.900359 7.063046 7.226924 40 H 6.671009 5.059701 4.591112 4.600692 4.800029 41 H 3.845425 3.805520 2.729190 3.872215 3.824286 42 H 5.420290 6.093611 5.424309 6.172689 6.096030 43 H 4.995616 5.041202 4.682365 5.083114 5.380586 44 H 2.757675 1.090408 2.183192 2.830070 4.241090 45 H 3.311299 1.089473 2.177591 2.737746 4.172816 46 H 5.962929 4.191639 2.756449 2.160425 1.090824 47 H 6.804430 4.716020 3.505983 2.174093 1.092176 48 H 5.817910 4.242216 2.819466 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363743 0.000000 19 C 7.734141 6.611646 5.701356 0.000000 20 C 3.594663 2.534810 1.472625 4.228845 0.000000 21 C 4.717832 3.031814 2.501270 3.717828 1.398058 22 C 5.971163 4.407066 3.771529 2.452553 2.418330 23 C 6.316180 5.201800 4.266669 1.434706 2.794143 24 C 5.532167 4.934315 3.760149 2.454301 2.417465 25 C 4.150517 3.753981 2.484057 3.720369 1.397432 26 C 3.861536 6.242029 5.752550 10.273637 6.754823 27 C 4.881613 7.248114 6.571928 10.538474 7.387236 28 C 6.132607 8.535326 7.922284 11.879605 8.767554 29 C 6.571724 8.977684 8.550304 12.907374 9.545185 30 C 5.856532 8.192233 7.943519 12.700854 9.071467 31 C 4.511843 6.830020 6.585492 11.448772 7.735054 32 H 6.708762 7.883421 6.941373 8.596879 6.968256 33 H 5.715848 7.639390 7.176464 11.125265 7.994698 34 H 2.505686 4.245268 3.222544 7.079042 3.802300 35 H 2.120440 4.264702 4.329255 9.791337 5.697323 36 H 3.491108 1.079132 2.201897 6.600782 2.930567 37 H 4.823584 2.746434 2.724126 4.583339 2.156613 38 H 6.860740 5.074134 4.646182 2.668897 3.401941 39 H 6.173065 5.871994 4.629506 2.672212 3.400688 40 H 3.766202 4.018012 2.680112 4.594712 2.145605 41 H 4.912550 7.164028 6.314274 9.796436 6.944169 42 H 7.637150 10.045076 9.628283 13.928224 10.617650 43 H 6.489896 8.735791 8.628742 13.577588 9.831267 44 H 3.389163 5.145245 4.978971 9.789934 6.073028 45 H 2.551507 3.920318 3.492177 8.027629 4.407953 46 H 2.761942 4.796849 4.202242 8.596195 5.104609 47 H 2.690907 4.480873 4.406216 9.457308 5.600456 48 H 3.434348 5.704169 5.410987 10.255243 6.538571 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780699 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019422 9.055881 9.010496 7.906706 6.701326 27 C 8.710616 9.615792 9.373429 8.157586 7.076371 28 C 10.091477 10.999042 10.737203 9.503220 8.444402 29 C 10.829596 11.836188 11.702598 10.526009 9.386866 30 C 10.289390 11.394223 11.422275 10.340500 9.114443 31 C 8.930726 10.057783 10.142666 9.109417 7.852646 32 H 7.748526 8.151305 7.826885 7.044459 6.582935 33 H 9.020278 9.952614 9.971055 9.050979 8.020816 34 H 5.125649 6.001329 5.830382 4.707237 3.532722 35 H 6.794488 8.060661 8.386909 7.530291 6.158582 36 H 2.929826 4.248303 5.263259 5.269910 4.273325 37 H 1.084300 2.132835 3.384504 3.864728 3.394566 38 H 2.146707 1.083867 2.151700 3.398587 3.866357 39 H 3.864562 3.398808 2.151046 1.083880 2.146605 40 H 3.387750 3.865443 3.390615 2.142934 1.082932 41 H 8.287192 9.077912 8.702706 7.433046 6.453085 42 H 11.907890 12.903890 12.743021 11.547215 10.429469 43 H 10.999862 12.156918 12.270439 11.237327 9.979054 44 H 7.031547 8.173673 8.474138 7.697741 6.475958 45 H 5.349016 6.434907 6.719128 5.995881 4.816058 46 H 6.457722 7.444884 7.324622 6.168883 4.938863 47 H 6.796311 7.952907 8.107352 7.141812 5.829147 48 H 7.839952 8.942203 8.942987 7.832086 6.550502 26 27 28 29 30 26 C 0.000000 27 C 1.391514 0.000000 28 C 2.401613 1.384207 0.000000 29 C 2.819036 2.426255 1.383716 0.000000 30 C 2.439835 2.785401 2.380335 1.389171 0.000000 31 C 1.392021 2.375726 2.716027 2.388277 1.381738 32 H 5.611066 5.565197 6.393797 7.183324 7.219560 33 H 3.042755 3.466337 3.851889 3.895571 3.512694 34 H 3.200700 3.615453 4.999270 5.878891 5.635982 35 H 2.748389 4.026711 4.977717 5.028593 4.074107 36 H 7.296503 8.323301 9.605082 10.016843 9.187258 37 H 8.320007 9.150093 10.514272 11.136906 10.472939 38 H 10.033013 10.637652 12.021238 12.827321 12.339077 39 H 8.129657 8.196871 9.492727 10.610141 10.565925 40 H 5.882818 6.142748 7.491891 8.486166 8.306184 41 H 2.144380 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404184 3.867987 3.379518 2.166305 1.083303 44 H 2.716120 3.950524 4.873494 4.922914 3.996124 45 H 3.453902 4.477305 5.691403 6.104953 5.400446 46 H 3.319574 3.663790 4.763823 5.475670 5.252301 47 H 4.012874 4.735695 5.661610 5.993374 5.440160 48 H 2.672647 3.195696 3.950228 4.277167 3.896945 31 32 33 34 35 31 C 0.000000 32 H 6.483909 0.000000 33 H 3.058007 4.158280 0.000000 34 H 4.434143 4.814113 4.817070 0.000000 35 H 2.805565 7.113625 4.799767 3.531286 0.000000 36 H 7.828608 8.693547 8.580097 5.281702 5.211901 37 H 9.094917 8.248332 9.230052 5.663478 6.806609 38 H 10.988955 8.918119 10.804160 7.026541 8.930640 39 H 9.408768 7.054810 9.294760 4.979351 8.067572 40 H 7.100201 6.208543 7.413981 2.736093 5.613561 41 H 3.363487 5.185931 4.004686 3.177900 4.516094 42 H 3.384171 7.960991 4.657989 6.930639 6.036833 43 H 2.129966 8.021326 4.066477 6.552393 4.538953 44 H 2.769770 5.161921 2.731067 3.613361 2.597059 45 H 4.082228 4.579205 3.808984 2.518523 3.043994 46 H 4.256920 7.273130 6.134748 2.689257 3.057134 47 H 4.447996 8.510535 6.798307 3.945985 2.525959 48 H 3.098768 7.810702 5.669989 3.788953 2.475727 36 37 38 39 40 36 H 0.000000 37 H 2.316715 0.000000 38 H 4.714128 2.460133 0.000000 39 H 6.282422 4.948541 4.291517 0.000000 40 H 4.739761 4.288343 4.949277 2.474889 0.000000 41 H 8.239578 8.838581 10.122342 7.367908 5.472419 42 H 11.080169 12.219783 13.899450 11.591270 9.509679 43 H 9.681030 11.097917 13.068759 11.517217 9.215194 44 H 6.043304 7.052950 8.982950 8.205602 6.031917 45 H 4.831189 5.465702 7.258868 6.560808 4.499837 46 H 5.805987 6.889762 8.470757 6.395716 4.056889 47 H 5.370616 6.979116 8.883940 7.560743 5.167580 48 H 6.700201 8.116089 9.932208 8.098429 5.710684 41 42 43 44 45 41 H 0.000000 42 H 4.279980 0.000000 43 H 4.949127 2.532339 0.000000 44 H 4.441467 5.919395 4.469411 0.000000 45 H 4.560371 7.160311 6.041335 1.774008 0.000000 46 H 3.499786 6.437027 6.087624 4.752845 4.375509 47 H 4.900839 6.914260 6.022175 4.939772 4.826477 48 H 3.547572 5.178806 4.598612 4.434794 4.737025 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771516 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338064 0.0735404 0.0655825 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1361589848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0950523658 Hartrees. 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-44707.chk" B after Tr= 0.000073 -0.000011 0.000010 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000441 -0.000000365 -0.000000648 2 9 -0.000000488 0.000000166 0.000000145 3 9 0.000000133 0.000000340 0.000000237 4 8 0.000000287 -0.000000630 0.000000993 5 7 0.000000090 -0.000001484 0.000000781 6 7 -0.000000723 0.000001354 0.000000282 7 7 0.000001535 0.000000324 0.000001211 8 7 -0.000000052 0.000000018 -0.000000637 9 7 -0.000000717 0.000000233 -0.000000306 10 6 0.000000083 -0.000000073 -0.000000720 11 6 -0.000001073 0.000000400 0.000000746 12 6 -0.000000602 0.000000661 -0.000000132 13 6 0.000000153 -0.000000289 -0.000000022 14 6 -0.000000020 -0.000000862 -0.000000287 15 6 0.000000064 -0.000000778 -0.000000637 16 6 -0.000000207 0.000000017 0.000000428 17 6 0.000000100 0.000000182 -0.000000069 18 6 0.000000541 -0.000000396 -0.000000175 19 6 0.000000658 -0.000000239 0.000000749 20 6 -0.000000240 -0.000000281 -0.000000127 21 6 -0.000000251 -0.000000443 -0.000000346 22 6 -0.000000220 -0.000000061 -0.000000029 23 6 -0.000000468 0.000000181 -0.000000019 24 6 0.000000020 -0.000000005 -0.000000052 25 6 0.000000120 0.000000581 -0.000000148 26 6 0.000000617 -0.000000572 -0.000000655 27 6 -0.000000251 0.000000244 0.000000409 28 6 -0.000000008 0.000000419 0.000000378 29 6 0.000000393 -0.000000075 0.000000174 30 6 0.000000326 0.000000133 -0.000000403 31 6 0.000000774 -0.000000042 -0.000000124 32 1 -0.000000736 0.000000485 0.000000330 33 1 -0.000000745 0.000000170 -0.000000384 34 1 0.000000323 0.000000260 -0.000000069 35 1 0.000000228 0.000000209 -0.000000173 36 1 -0.000000124 -0.000000536 0.000000006 37 1 -0.000000191 -0.000000156 -0.000000225 38 1 -0.000000244 -0.000000216 -0.000000033 39 1 -0.000000015 0.000000120 0.000000129 40 1 0.000000021 -0.000000089 0.000000244 41 1 0.000000115 0.000000483 0.000000007 42 1 0.000000316 0.000000164 0.000000071 43 1 -0.000000101 0.000000069 -0.000000088 44 1 0.000000009 0.000000108 -0.000000116 45 1 -0.000000156 0.000000146 -0.000000265 46 1 0.000000309 0.000000231 -0.000000170 47 1 0.000000442 -0.000000159 -0.000000233 48 1 0.000000417 0.000000051 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001535 RMS 0.000000438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001620 RMS 0.000000291 Search for a local minimum. Step number 105 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 DE= 5.59D-11 DEPred=-2.01D-11 R=-2.78D+00 Trust test=-2.78D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 1 1 0 Eigenvalues --- 0.00000 0.00004 0.00245 0.00263 0.00403 Eigenvalues --- 0.00653 0.00775 0.00978 0.01136 0.01180 Eigenvalues --- 0.01583 0.01758 0.01769 0.01929 0.01953 Eigenvalues --- 0.02045 0.02104 0.02147 0.02172 0.02183 Eigenvalues --- 0.02198 0.02223 0.02233 0.02251 0.02293 Eigenvalues --- 0.02330 0.02388 0.02415 0.02495 0.02672 Eigenvalues --- 0.02775 0.03063 0.03359 0.04251 0.04370 Eigenvalues --- 0.04449 0.04944 0.05059 0.05248 0.05523 Eigenvalues --- 0.05556 0.05719 0.05807 0.06184 0.06810 Eigenvalues --- 0.06965 0.07849 0.08198 0.08958 0.10790 Eigenvalues --- 0.12356 0.12739 0.13687 0.14123 0.14867 Eigenvalues --- 0.15148 0.15463 0.15684 0.15773 0.15912 Eigenvalues --- 0.15948 0.15959 0.16013 0.16240 0.17137 Eigenvalues --- 0.17639 0.18218 0.18840 0.19589 0.20556 Eigenvalues --- 0.20876 0.21943 0.22232 0.22550 0.22663 Eigenvalues --- 0.23018 0.23123 0.23453 0.23765 0.23926 Eigenvalues --- 0.24367 0.24999 0.25222 0.25384 0.25994 Eigenvalues --- 0.26943 0.27159 0.27672 0.28488 0.29932 Eigenvalues --- 0.31488 0.32138 0.33022 0.33862 0.34355 Eigenvalues --- 0.34609 0.34635 0.34892 0.35244 0.35383 Eigenvalues --- 0.35488 0.35525 0.35597 0.35639 0.35769 Eigenvalues --- 0.35920 0.35999 0.36442 0.36787 0.37691 Eigenvalues --- 0.37743 0.38394 0.39888 0.41338 0.41770 Eigenvalues --- 0.42040 0.42638 0.43591 0.44197 0.44564 Eigenvalues --- 0.45316 0.45733 0.46684 0.46861 0.47603 Eigenvalues --- 0.48070 0.48653 0.49177 0.49709 0.50758 Eigenvalues --- 0.51494 0.53374 0.53819 0.55963 0.56736 Eigenvalues --- 0.62006 0.64552 1.25726 Eigenvalue 1 is 4.73D-06 Eigenvector: D32 D35 D30 D33 D66 1 -0.21857 -0.21809 -0.21424 -0.21376 0.20658 D31 D34 D65 D38 D36 1 -0.20623 -0.20574 0.19874 -0.19575 -0.19142 Eigenvalue 2 is 4.25D-05 Eigenvector: D76 D74 D75 D73 D66 1 0.41739 0.33469 0.33026 0.24756 -0.21856 D5 D65 D6 D7 D68 1 0.19552 -0.19463 0.19153 0.18661 -0.18463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-9.51717906D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.69810. Iteration 1 RMS(Cart)= 0.00089017 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 -0.00000 -0.00002 -0.00002 3.28309 R2 3.25236 0.00000 0.00000 -0.00004 -0.00004 3.25232 R3 2.56799 0.00000 0.00000 0.00001 0.00001 2.56801 R4 2.53436 -0.00000 -0.00000 0.00001 0.00001 2.53437 R5 2.65095 0.00000 0.00000 0.00002 0.00002 2.65096 R6 1.84004 -0.00000 0.00000 0.00001 0.00001 1.84005 R7 2.55414 -0.00000 -0.00000 -0.00007 -0.00007 2.55407 R8 2.54570 0.00000 0.00000 0.00006 0.00006 2.54576 R9 2.72666 0.00000 -0.00000 0.00004 0.00004 2.72670 R10 2.48936 0.00000 0.00000 0.00001 0.00001 2.48937 R11 2.56827 -0.00000 -0.00000 -0.00003 -0.00003 2.56824 R12 2.48546 0.00000 0.00000 -0.00004 -0.00004 2.48542 R13 2.45421 -0.00000 -0.00000 0.00002 0.00002 2.45422 R14 2.60921 -0.00000 -0.00000 -0.00001 -0.00001 2.60920 R15 2.18567 -0.00000 -0.00000 -0.00003 -0.00003 2.18564 R16 2.04181 -0.00000 -0.00000 -0.00002 -0.00002 2.04179 R17 2.04205 0.00000 0.00000 -0.00003 -0.00003 2.04202 R18 2.93058 0.00000 0.00000 0.00005 0.00005 2.93063 R19 2.06057 0.00000 0.00000 0.00004 0.00004 2.06061 R20 2.05881 -0.00000 -0.00000 0.00006 0.00006 2.05886 R21 2.95057 0.00000 0.00000 -0.00004 -0.00004 2.95053 R22 2.87829 0.00000 0.00000 0.00007 0.00007 2.87835 R23 2.89797 0.00000 0.00000 -0.00003 -0.00003 2.89794 R24 2.84359 -0.00000 0.00000 0.00009 0.00009 2.84368 R25 2.06385 0.00000 0.00000 0.00003 0.00003 2.06389 R26 2.06136 -0.00000 0.00000 0.00001 0.00001 2.06137 R27 2.06391 -0.00000 -0.00000 -0.00003 -0.00003 2.06388 R28 2.06258 -0.00000 -0.00000 0.00002 0.00002 2.06260 R29 2.57710 0.00000 0.00000 0.00005 0.00005 2.57715 R30 2.03926 0.00000 0.00000 0.00002 0.00002 2.03929 R31 2.78286 -0.00000 -0.00000 0.00001 0.00001 2.78287 R32 2.71120 0.00000 0.00000 -0.00005 -0.00005 2.71115 R33 2.64195 -0.00000 -0.00000 -0.00001 -0.00001 2.64194 R34 2.64076 -0.00000 0.00000 0.00003 0.00003 2.64079 R35 2.61441 0.00000 -0.00000 -0.00001 -0.00001 2.61440 R36 2.04903 -0.00000 -0.00000 0.00002 0.00002 2.04905 R37 2.64086 -0.00000 -0.00000 -0.00007 -0.00007 2.64079 R38 2.04821 0.00000 -0.00000 -0.00002 -0.00002 2.04819 R39 2.63929 0.00000 -0.00000 -0.00007 -0.00007 2.63922 R40 2.61617 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 -0.00000 -0.00000 -0.00003 -0.00003 2.04821 R42 2.04645 -0.00000 -0.00000 0.00001 0.00001 2.04646 R43 2.62958 -0.00000 -0.00000 -0.00002 -0.00002 2.62956 R44 2.63054 0.00000 0.00000 0.00007 0.00007 2.63061 R45 2.61577 -0.00000 -0.00000 0.00002 0.00002 2.61579 R46 2.04317 -0.00000 -0.00000 0.00001 0.00001 2.04318 R47 2.61484 -0.00000 -0.00000 0.00000 0.00000 2.61485 R48 2.62515 -0.00000 0.00000 0.00005 0.00005 2.62520 R49 2.04654 -0.00000 0.00000 0.00001 0.00001 2.04655 R50 2.61111 0.00000 0.00000 -0.00000 -0.00000 2.61110 R51 2.04715 0.00000 0.00000 -0.00000 -0.00000 2.04714 A1 1.55984 -0.00000 -0.00000 0.00004 0.00004 1.55987 A2 1.87129 0.00000 0.00000 0.00000 0.00000 1.87130 A3 1.91139 -0.00000 0.00000 0.00007 0.00007 1.91146 A4 2.10248 0.00000 0.00000 -0.00002 -0.00001 2.10247 A5 2.26616 -0.00000 -0.00000 -0.00003 -0.00003 2.26613 A6 1.78736 0.00000 0.00000 -0.00004 -0.00004 1.78731 A7 1.78767 -0.00000 -0.00000 0.00004 0.00003 1.78770 A8 1.96260 0.00000 0.00000 -0.00003 -0.00003 1.96257 A9 2.00995 0.00000 0.00000 0.00002 0.00002 2.00997 A10 2.12365 -0.00000 -0.00000 -0.00002 -0.00002 2.12363 A11 2.14956 -0.00000 -0.00000 0.00000 0.00000 2.14957 A12 1.92835 0.00000 -0.00000 -0.00007 -0.00008 1.92828 A13 2.14303 -0.00000 -0.00000 0.00002 0.00002 2.14305 A14 2.21180 0.00000 0.00000 0.00005 0.00006 2.21186 A15 1.95291 0.00000 -0.00000 -0.00004 -0.00004 1.95287 A16 1.91093 -0.00000 -0.00000 0.00005 0.00005 1.91099 A17 1.85398 -0.00000 0.00000 0.00000 0.00000 1.85399 A18 1.92479 -0.00000 0.00000 0.00002 0.00002 1.92481 A19 1.91805 0.00000 0.00000 -0.00004 -0.00004 1.91802 A20 1.90135 0.00000 -0.00000 0.00000 0.00000 1.90136 A21 1.91807 0.00000 0.00000 -0.00004 -0.00004 1.91803 A22 1.92542 -0.00000 0.00000 0.00008 0.00008 1.92550 A23 1.86601 0.00000 0.00000 0.00002 0.00002 1.86603 A24 1.91940 0.00000 -0.00000 -0.00008 -0.00008 1.91932 A25 1.90638 -0.00000 -0.00000 -0.00002 -0.00002 1.90635 A26 1.92782 -0.00000 -0.00000 0.00005 0.00005 1.92787 A27 1.93838 0.00000 -0.00000 -0.00002 -0.00002 1.93836 A28 1.92829 -0.00000 -0.00000 0.00000 0.00000 1.92829 A29 1.88523 -0.00000 -0.00000 -0.00007 -0.00007 1.88516 A30 1.91050 0.00000 0.00000 0.00005 0.00005 1.91055 A31 1.90815 -0.00000 0.00000 0.00005 0.00005 1.90820 A32 1.89248 0.00000 0.00000 -0.00001 -0.00001 1.89247 A33 1.91399 -0.00000 -0.00000 -0.00001 -0.00001 1.91398 A34 1.93145 0.00000 0.00000 -0.00004 -0.00004 1.93140 A35 1.93000 -0.00000 -0.00000 0.00006 0.00006 1.93006 A36 1.90149 0.00000 0.00000 -0.00001 -0.00001 1.90149 A37 1.89358 0.00000 0.00000 -0.00001 -0.00001 1.89356 A38 1.89262 0.00000 0.00000 0.00001 0.00001 1.89264 A39 1.98376 0.00000 0.00000 0.00000 0.00000 1.98377 A40 2.13779 0.00000 0.00000 0.00008 0.00008 2.13788 A41 2.16149 -0.00000 -0.00000 -0.00008 -0.00009 2.16140 A42 1.92862 0.00000 0.00000 -0.00005 -0.00005 1.92857 A43 2.11514 0.00000 0.00000 0.00001 0.00001 2.11514 A44 2.23918 -0.00000 -0.00000 0.00004 0.00004 2.23922 A45 1.98988 -0.00000 -0.00000 0.00005 0.00004 1.98992 A46 2.08302 0.00000 -0.00000 -0.00003 -0.00003 2.08299 A47 2.21023 0.00000 0.00000 -0.00002 -0.00001 2.21021 A48 2.11537 -0.00000 0.00000 -0.00002 -0.00002 2.11535 A49 2.09193 -0.00000 -0.00000 0.00001 0.00001 2.09194 A50 2.07588 0.00000 -0.00000 0.00001 0.00001 2.07589 A51 2.10804 0.00000 0.00000 -0.00003 -0.00003 2.10801 A52 2.09622 -0.00000 -0.00000 -0.00004 -0.00004 2.09618 A53 2.07874 0.00000 -0.00000 0.00007 0.00007 2.07881 A54 2.09142 -0.00000 -0.00000 0.00002 0.00002 2.09144 A55 2.10213 0.00000 0.00000 -0.00003 -0.00003 2.10210 A56 2.08960 -0.00000 -0.00000 0.00001 0.00001 2.08960 A57 2.09402 0.00000 0.00000 0.00001 0.00001 2.09402 A58 2.09750 -0.00000 -0.00000 -0.00002 -0.00002 2.09748 A59 2.09166 -0.00000 -0.00000 0.00001 0.00001 2.09167 A60 2.09290 -0.00000 0.00000 0.00001 0.00001 2.09292 A61 2.08973 0.00000 0.00000 0.00004 0.00004 2.08978 A62 2.10055 0.00000 -0.00000 -0.00006 -0.00006 2.10049 A63 2.10640 -0.00000 -0.00000 -0.00003 -0.00003 2.10637 A64 2.08099 0.00000 0.00000 0.00001 0.00001 2.08100 A65 2.09578 -0.00000 -0.00000 0.00003 0.00003 2.09581 A66 2.10508 0.00000 0.00000 0.00001 0.00002 2.10510 A67 2.13234 -0.00000 -0.00000 -0.00000 -0.00000 2.13234 A68 2.04530 -0.00000 -0.00000 -0.00002 -0.00002 2.04528 A69 2.09118 -0.00000 -0.00000 0.00002 0.00002 2.09120 A70 2.09001 0.00000 0.00000 0.00002 0.00002 2.09003 A71 2.10194 -0.00000 -0.00000 -0.00004 -0.00004 2.10191 A72 2.07174 -0.00000 -0.00000 0.00001 0.00001 2.07174 A73 2.07411 -0.00000 -0.00000 -0.00002 -0.00002 2.07409 A74 2.13734 0.00000 0.00000 0.00001 0.00001 2.13735 A75 2.06441 -0.00000 -0.00000 -0.00002 -0.00002 2.06439 A76 2.09257 0.00000 -0.00000 -0.00000 -0.00000 2.09257 A77 2.12621 0.00000 0.00000 0.00002 0.00002 2.12623 A78 2.07805 -0.00000 -0.00000 0.00001 0.00001 2.07806 A79 2.12718 0.00000 0.00000 0.00001 0.00001 2.12719 A80 2.07795 0.00000 -0.00000 -0.00002 -0.00002 2.07794 A81 2.07980 0.00000 0.00000 0.00001 0.00001 2.07981 A82 2.05327 -0.00000 -0.00000 -0.00001 -0.00001 2.05325 A83 2.15009 0.00000 0.00000 -0.00000 -0.00000 2.15009 A84 3.13950 0.00000 0.00000 -0.00011 -0.00011 3.13940 A85 3.14453 0.00000 0.00000 0.00008 0.00009 3.14462 D1 -0.00088 0.00000 0.00000 -0.00011 -0.00011 -0.00099 D2 3.12333 -0.00000 -0.00000 -0.00007 -0.00007 3.12326 D3 0.00786 -0.00000 -0.00000 0.00001 0.00001 0.00787 D4 -3.11158 0.00000 0.00000 -0.00001 -0.00000 -3.11158 D5 1.15827 0.00000 0.00001 -0.00023 -0.00022 1.15804 D6 -0.96102 -0.00000 0.00001 -0.00016 -0.00014 -0.96116 D7 -3.05788 -0.00000 0.00001 -0.00027 -0.00026 -3.05814 D8 0.00898 -0.00000 -0.00001 -0.00005 -0.00006 0.00892 D9 3.07335 -0.00000 0.00000 0.00026 0.00026 3.07360 D10 -0.01112 0.00000 0.00001 0.00007 0.00007 -0.01105 D11 3.13155 0.00000 -0.00000 -0.00009 -0.00009 3.13145 D12 -3.06600 0.00000 -0.00000 -0.00028 -0.00028 -3.06628 D13 0.07667 -0.00000 -0.00001 -0.00044 -0.00045 0.07622 D14 -1.59051 -0.00000 -0.00001 -0.00011 -0.00012 -1.59063 D15 2.55321 -0.00000 -0.00001 -0.00015 -0.00016 2.55305 D16 0.50265 -0.00000 -0.00001 -0.00018 -0.00019 0.50247 D17 1.45624 0.00000 0.00000 0.00027 0.00027 1.45651 D18 -0.68323 -0.00000 0.00000 0.00023 0.00023 -0.68300 D19 -2.73378 0.00000 0.00000 0.00020 0.00020 -2.73358 D20 -0.00430 0.00000 0.00000 0.00002 0.00002 -0.00427 D21 3.13074 -0.00000 -0.00000 0.00009 0.00009 3.13083 D22 -0.00208 -0.00000 -0.00000 0.00002 0.00002 -0.00206 D23 -3.13700 0.00000 0.00000 -0.00006 -0.00005 -3.13705 D24 0.00781 -0.00000 -0.00000 -0.00005 -0.00005 0.00776 D25 -3.13491 0.00000 0.00000 0.00012 0.00012 -3.13479 D26 -0.00636 0.00000 0.00000 0.00018 0.00018 -0.00618 D27 -3.13030 0.00000 0.00000 0.00013 0.00014 -3.13016 D28 0.01278 -0.00000 -0.00000 -0.00017 -0.00017 0.01261 D29 -3.13987 -0.00000 -0.00001 -0.00041 -0.00042 -3.14030 D30 0.88831 0.00000 -0.00002 0.00030 0.00029 0.88860 D31 3.01119 0.00000 -0.00001 0.00032 0.00031 3.01150 D32 -1.15366 -0.00000 -0.00002 0.00032 0.00030 -1.15336 D33 3.01987 0.00000 -0.00002 0.00036 0.00034 3.02021 D34 -1.14044 -0.00000 -0.00002 0.00037 0.00036 -1.14008 D35 0.97790 -0.00000 -0.00002 0.00037 0.00035 0.97825 D36 -1.16691 0.00000 -0.00002 0.00035 0.00033 -1.16657 D37 0.95598 0.00000 -0.00001 0.00037 0.00035 0.95633 D38 3.07431 -0.00000 -0.00002 0.00036 0.00035 3.07466 D39 -1.01742 -0.00000 -0.00001 -0.00010 -0.00011 -1.01753 D40 1.10610 -0.00000 -0.00001 -0.00005 -0.00006 1.10604 D41 -3.10975 -0.00000 -0.00001 -0.00010 -0.00011 -3.10986 D42 -3.13591 -0.00000 -0.00001 -0.00005 -0.00006 -3.13597 D43 -1.01239 -0.00000 -0.00001 -0.00000 -0.00001 -1.01240 D44 1.05495 -0.00000 -0.00001 -0.00005 -0.00006 1.05489 D45 1.04182 0.00000 -0.00001 0.00000 -0.00001 1.04181 D46 -3.11785 -0.00000 -0.00001 0.00005 0.00004 -3.11781 D47 -1.05051 -0.00000 -0.00001 -0.00000 -0.00001 -1.05052 D48 -0.03147 -0.00000 0.00000 -0.00009 -0.00008 -0.03155 D49 -3.13955 0.00000 0.00001 -0.00001 -0.00001 -3.13956 D50 2.04318 0.00000 0.00001 -0.00013 -0.00013 2.04305 D51 -1.06491 0.00000 0.00001 -0.00006 -0.00005 -1.06496 D52 -2.12679 0.00000 0.00000 -0.00022 -0.00021 -2.12700 D53 1.04831 0.00000 0.00000 -0.00014 -0.00014 1.04817 D54 0.99092 -0.00000 -0.00001 -0.00008 -0.00009 0.99084 D55 3.08912 -0.00000 -0.00001 -0.00012 -0.00013 3.08898 D56 -1.09654 -0.00000 -0.00001 -0.00009 -0.00010 -1.09665 D57 -1.14296 0.00000 -0.00001 -0.00010 -0.00011 -1.14306 D58 0.95524 0.00000 -0.00001 -0.00014 -0.00015 0.95508 D59 3.05276 0.00000 -0.00001 -0.00011 -0.00012 3.05264 D60 3.06956 -0.00000 -0.00002 -0.00014 -0.00016 3.06940 D61 -1.11543 -0.00000 -0.00002 -0.00019 -0.00020 -1.11564 D62 0.98209 -0.00000 -0.00001 -0.00016 -0.00017 0.98192 D63 2.39223 -0.00000 -0.00002 -0.00005 -0.00007 2.39216 D64 -0.76854 -0.00000 -0.00002 -0.00001 -0.00002 -0.76856 D65 -1.75106 -0.00000 -0.00002 -0.00004 -0.00006 -1.75112 D66 1.37137 -0.00000 -0.00002 0.00000 -0.00002 1.37135 D67 0.32931 0.00000 -0.00001 0.00003 0.00002 0.32933 D68 -2.83145 -0.00000 -0.00001 0.00008 0.00007 -2.83138 D69 -0.01316 0.00000 0.00000 0.00008 0.00009 -0.01308 D70 3.14044 0.00000 0.00001 0.00035 0.00036 3.14080 D71 3.10428 -0.00000 0.00000 0.00010 0.00010 3.10438 D72 -0.02530 0.00000 0.00001 0.00037 0.00037 -0.02492 D73 2.85365 0.00000 0.00002 -0.00055 -0.00053 2.85312 D74 -0.28890 0.00000 0.00002 -0.00082 -0.00080 -0.28970 D75 -0.30054 0.00000 0.00002 -0.00083 -0.00081 -0.30135 D76 2.84010 -0.00000 0.00002 -0.00110 -0.00108 2.83901 D77 3.12812 -0.00000 -0.00001 -0.00036 -0.00037 3.12775 D78 -0.03432 -0.00000 -0.00000 -0.00027 -0.00028 -0.03460 D79 -0.01253 -0.00000 -0.00000 -0.00010 -0.00010 -0.01263 D80 3.10822 -0.00000 -0.00000 -0.00001 -0.00001 3.10822 D81 -3.13130 0.00000 0.00001 0.00029 0.00030 -3.13100 D82 0.00514 0.00000 0.00000 0.00027 0.00027 0.00541 D83 0.00936 0.00000 0.00000 0.00003 0.00003 0.00939 D84 -3.13738 -0.00000 -0.00000 0.00000 0.00000 -3.13738 D85 0.00666 -0.00000 -0.00000 0.00007 0.00007 0.00673 D86 3.13845 0.00000 0.00000 0.00003 0.00003 3.13848 D87 -3.11429 -0.00000 -0.00000 -0.00002 -0.00002 -3.11431 D88 0.01749 0.00000 0.00000 -0.00006 -0.00006 0.01743 D89 3.14111 0.00000 0.00001 0.00011 0.00012 3.14123 D90 0.00250 0.00000 0.00000 0.00003 0.00003 0.00253 D91 0.00925 0.00000 0.00000 0.00016 0.00016 0.00941 D92 -3.12936 -0.00000 -0.00000 0.00007 0.00007 -3.12929 D93 3.13896 -0.00000 -0.00000 -0.00018 -0.00019 3.13877 D94 -0.00106 -0.00000 -0.00000 -0.00004 -0.00004 -0.00110 D95 -0.00562 -0.00000 -0.00000 -0.00010 -0.00010 -0.00572 D96 3.13755 0.00000 0.00000 0.00005 0.00005 3.13759 D97 -0.00038 -0.00000 -0.00000 0.00007 0.00007 -0.00032 D98 -3.13678 0.00000 0.00000 0.00009 0.00010 -3.13669 D99 3.13962 -0.00000 -0.00000 -0.00008 -0.00008 3.13954 D100 0.00322 0.00000 0.00000 -0.00005 -0.00005 0.00317 D101 -3.11103 -0.00000 -0.00000 -0.00003 -0.00003 -3.11106 D102 0.01925 -0.00000 -0.00000 -0.00000 -0.00000 0.01924 D103 -0.00132 -0.00000 -0.00000 -0.00010 -0.00010 -0.00142 D104 3.12896 -0.00000 -0.00000 -0.00007 -0.00007 3.12888 D105 -0.02424 0.00000 0.00000 0.00014 0.00014 -0.02410 D106 3.10847 0.00000 0.00000 -0.00006 -0.00006 3.10842 D107 -3.13342 0.00000 0.00000 0.00022 0.00022 -3.13320 D108 -0.00070 0.00000 0.00000 0.00001 0.00002 -0.00069 D109 -3.14079 0.00000 0.00000 0.00010 0.00010 -3.14069 D110 0.00246 0.00000 0.00000 0.00013 0.00013 0.00259 D111 0.01220 0.00000 0.00000 0.00007 0.00007 0.01227 D112 -3.12774 0.00000 0.00000 0.00010 0.00010 -3.12764 D113 -3.14142 0.00000 -0.00000 -0.00003 -0.00003 -3.14145 D114 -0.00177 -0.00000 -0.00000 -0.00005 -0.00005 -0.00182 D115 -0.00148 0.00000 0.00000 -0.00006 -0.00006 -0.00154 D116 3.13816 0.00000 0.00000 -0.00008 -0.00008 3.13808 D117 -0.00055 -0.00000 -0.00000 -0.00003 -0.00003 -0.00058 D118 3.14123 -0.00000 -0.00000 -0.00002 -0.00002 3.14121 D119 -3.14015 -0.00000 -0.00000 -0.00001 -0.00001 -3.14016 D120 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D121 3.13450 -0.00000 0.00000 -0.00015 -0.00015 3.13435 D122 0.00165 -0.00000 -0.00000 0.00005 0.00005 0.00171 D123 -0.00727 -0.00000 -0.00000 -0.00016 -0.00016 -0.00743 D124 -3.14011 -0.00000 -0.00000 0.00004 0.00004 -3.14007 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.004859 0.000006 NO RMS Displacement 0.000890 0.000004 NO Predicted change in Energy=-4.965723D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003535 7.876544 6.631322 2 9 0 -2.037064 10.798617 2.859658 3 9 0 2.342611 9.517249 -0.057244 4 8 0 1.068691 8.394325 4.422755 5 7 0 1.132138 11.116739 5.112173 6 7 0 2.111438 10.810912 5.992029 7 7 0 2.805240 12.411416 4.556127 8 7 0 -0.505324 7.375859 6.475361 9 7 0 3.789020 4.380163 12.017502 10 6 0 3.087437 11.613323 5.619348 11 6 0 1.570702 12.065702 4.262486 12 6 0 -0.112689 10.387134 5.120403 13 6 0 -0.073762 9.166421 4.164683 14 6 0 -1.363078 8.304941 4.347269 15 6 0 -1.346815 7.084957 3.418251 16 6 0 -1.492347 7.846574 5.774729 17 6 0 -2.215473 7.206657 8.006910 18 6 0 -0.889951 7.013426 7.750944 19 6 0 3.002720 4.830029 11.298431 20 6 0 0.112621 6.461326 8.677590 21 6 0 -0.128789 6.400105 10.053280 22 6 0 0.812631 5.864725 10.914157 23 6 0 2.024024 5.385453 10.408510 24 6 0 2.279681 5.452023 9.037107 25 6 0 1.330067 5.985990 8.182873 26 6 0 0.038954 9.658042 2.727458 27 6 0 1.155373 9.346544 1.957486 28 6 0 1.257525 9.832176 0.665283 29 6 0 0.283483 10.631175 0.092992 30 6 0 -0.835530 10.950377 0.851796 31 6 0 -0.934537 10.461430 2.140332 32 1 0 4.036718 11.629654 6.135107 33 1 0 0.961137 12.462623 3.463384 34 1 0 0.964895 8.014781 5.313422 35 1 0 -2.224706 8.931351 4.106382 36 1 0 -2.763349 6.975620 8.907468 37 1 0 -1.053987 6.791878 10.461026 38 1 0 0.620940 5.822616 11.980095 39 1 0 3.221360 5.083189 8.647275 40 1 0 1.523635 6.034744 7.118491 41 1 0 1.942491 8.735114 2.376540 42 1 0 0.407589 10.991068 -0.920881 43 1 0 -1.632872 11.571581 0.462060 44 1 0 -0.928529 11.056442 4.845683 45 1 0 -0.261496 10.050534 6.145867 46 1 0 -0.449094 6.493862 3.604309 47 1 0 -2.225303 6.458901 3.588898 48 1 0 -1.344252 7.398698 2.372836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.868061 0.000000 3 F 8.718377 5.415882 0.000000 4 O 4.661425 4.227246 4.791057 0.000000 5 N 5.469046 3.901137 5.544952 2.809067 0.000000 6 N 5.931454 5.198266 6.190372 3.064283 1.351556 7 N 7.655936 5.378386 5.465658 4.378402 2.187383 8 N 2.552658 5.209108 7.441184 2.779926 4.305084 9 N 9.347428 12.609754 13.201562 9.010764 10.006200 10 C 7.217170 5.877087 6.096884 3.983606 2.080148 11 C 6.639583 4.073010 5.074498 3.709004 1.347159 12 C 4.116178 2.997250 5.795967 2.419433 1.442909 13 C 4.041244 2.867353 4.877152 1.402830 2.481063 14 C 2.844560 2.980883 5.882309 2.434582 3.836325 15 C 3.700696 3.818343 5.622009 2.925431 5.026913 16 C 1.737336 4.184365 7.177044 2.947334 4.245101 17 C 1.721056 6.279188 9.547017 5.004243 5.905484 18 C 2.542786 6.290327 8.813988 4.101219 5.281016 19 C 8.193794 11.499407 12.302729 7.982456 9.016185 20 C 3.987541 7.568459 9.518868 4.770134 5.951847 21 C 4.706786 8.645035 10.864949 6.092100 6.946302 22 C 6.078916 9.866054 11.664194 6.971567 7.832545 23 C 6.763803 10.138045 11.256343 6.767217 7.854571 24 C 6.291142 9.240197 9.961790 5.604987 6.986485 25 C 4.976104 7.926889 9.021894 4.472906 5.982722 26 C 5.260288 2.372391 3.616797 2.351887 3.001619 27 C 6.426675 3.621337 2.344741 2.644199 3.617483 28 C 7.587802 4.074752 1.341132 4.027614 4.630405 29 C 7.819350 3.614888 2.345934 4.936284 5.113528 30 C 6.895767 2.344829 3.602886 4.786565 4.695764 31 C 5.579550 1.358930 4.057156 3.673595 3.678643 32 H 7.993574 6.950541 6.758511 4.712609 3.121868 33 H 6.840071 3.481755 4.793592 4.181269 2.135217 34 H 4.183827 4.773098 5.744525 0.973712 3.112976 35 H 2.845086 2.253045 6.208014 3.351858 4.129884 36 H 2.459714 7.191579 10.625289 6.067117 6.835785 37 H 4.432141 8.648768 11.384135 6.598054 7.217603 38 H 6.779735 10.724176 12.708738 7.995471 8.686623 39 H 7.114507 9.685744 9.808249 5.783093 7.298323 40 H 4.911703 7.315103 8.018089 3.611314 5.477706 41 H 6.580538 4.508692 2.587496 2.250924 3.716517 42 H 8.852785 4.506201 2.581147 5.977841 6.077706 43 H 7.320642 2.551337 4.504932 5.751565 5.429154 44 H 4.195939 2.289022 6.091647 3.354790 2.078702 45 H 3.532800 3.809389 6.748656 2.735240 2.036549 46 H 4.195209 4.648340 5.508308 2.566181 5.113212 47 H 3.445534 4.404584 6.596491 3.910446 5.940391 48 H 4.595244 3.503774 4.897602 3.318996 5.240258 6 7 8 9 10 6 N 0.000000 7 N 2.259378 0.000000 8 N 4.345186 6.324565 0.000000 9 N 8.970793 11.006405 7.624363 0.000000 10 C 1.317319 1.359054 5.621102 9.682313 0.000000 11 C 2.204135 1.315229 5.585815 11.141307 2.084756 12 C 2.426120 3.595892 3.325334 9.943691 3.463133 13 C 3.289170 4.355672 2.954926 9.974773 4.254005 14 C 4.588833 5.855052 2.475422 10.038948 5.689522 15 C 5.697946 6.848758 3.184125 10.374961 6.709212 16 C 4.671379 6.386864 1.298720 8.881501 5.931860 17 C 5.981016 8.012801 2.301929 7.754214 7.296575 18 C 5.150050 7.280082 1.380727 6.857868 6.443785 19 C 8.045076 10.147665 6.484569 1.156593 8.847160 20 C 5.488753 7.722709 2.463339 5.385365 6.689204 21 C 6.400594 8.658122 3.727650 4.825718 7.561845 22 C 7.097818 9.340996 4.870672 3.504309 8.139786 23 C 6.996324 9.177409 5.082222 2.591268 7.928006 24 C 6.165914 8.293886 4.244990 3.508524 7.091908 25 C 5.356325 7.524329 2.866356 4.830062 6.428599 26 C 4.035061 4.310155 4.421694 11.323600 4.634587 27 C 4.397268 4.343781 5.201222 11.524103 4.720211 28 C 5.482819 4.917983 6.549667 12.845458 5.573492 29 C 6.178378 5.426609 7.207908 13.912508 6.274343 30 C 5.926724 5.395545 6.671634 13.755986 6.209566 31 C 4.922973 4.860498 5.338300 12.524067 5.441202 32 H 2.097025 2.149620 6.232230 9.339114 1.080467 33 H 3.231932 2.144160 6.090787 12.103553 3.144939 34 H 3.097324 4.826051 1.979866 8.132085 4.189067 35 H 5.088276 6.132983 3.314799 10.929960 6.140106 36 H 6.853671 8.915786 3.342755 7.703392 8.157924 37 H 6.792973 9.018906 4.065414 5.629716 7.989966 38 H 7.934836 10.163600 5.829505 3.481207 8.948463 39 H 6.410075 8.403187 4.884845 3.489257 7.199230 40 H 4.942288 6.990720 2.515727 5.645344 5.984434 41 H 4.172437 4.360060 4.963840 10.738874 4.484505 42 H 7.122069 6.145220 8.282967 14.917771 7.095307 43 H 6.721535 6.096191 7.418574 14.650653 6.991472 44 H 3.258188 3.982565 4.047424 10.874877 4.127548 45 H 2.496529 4.184006 2.705901 9.112402 3.732945 46 H 5.558277 6.820124 3.004001 9.654591 6.540360 47 H 6.597148 7.853301 3.482932 10.560994 7.675676 48 H 6.056695 6.863846 4.187486 11.334973 6.924072 11 12 13 14 15 11 C 0.000000 12 C 2.527334 0.000000 13 C 3.334616 1.550824 0.000000 14 C 4.770490 2.548869 1.561352 0.000000 15 C 5.833735 3.914686 2.551533 1.533526 0.000000 16 C 5.428645 2.964126 2.519251 1.504810 2.480771 17 C 7.208755 4.782160 4.815631 3.914815 4.671741 18 C 6.614351 4.348078 4.261785 3.671085 4.357300 19 C 10.193634 8.874414 8.897157 8.913690 9.279030 20 C 7.282045 5.302482 5.264846 4.932372 5.493588 21 C 8.277715 6.342707 6.506236 6.140882 6.780576 22 C 9.125323 7.407833 7.565863 7.335693 7.895618 23 C 9.088720 7.585936 7.594853 7.532232 7.944469 24 C 8.187821 6.739386 6.563228 6.588127 6.884002 25 C 7.238111 5.552508 5.313354 5.228999 5.574500 26 C 3.240277 2.506144 1.523159 2.533844 3.003052 27 C 3.588781 3.562984 2.532773 3.624720 3.675535 28 C 4.245773 4.693992 3.802809 4.770432 4.680667 29 C 4.593417 5.048898 4.341866 5.120684 5.127464 30 C 4.320498 4.365861 3.839012 4.415310 4.667931 31 C 3.654237 3.092212 2.552641 3.115230 3.633679 32 H 3.126992 4.448714 5.181326 6.588466 7.551027 33 H 1.080592 2.864694 3.525307 4.844538 5.852178 34 H 4.228645 2.612758 1.929945 2.537146 3.130535 35 H 4.924799 2.758289 2.164536 1.092162 2.157171 36 H 8.140565 5.745110 5.876010 4.952098 5.670099 37 H 8.551264 6.506471 6.800237 6.305785 7.054950 38 H 9.971944 8.272147 8.529027 8.267908 8.875288 39 H 8.408717 7.189335 6.901031 7.063059 7.226201 40 H 6.673188 5.060950 4.591738 4.600716 4.799397 41 H 3.845496 3.805485 2.729241 3.872416 3.824620 42 H 5.419868 6.093647 5.424390 6.172839 6.096205 43 H 4.995026 5.041233 4.682418 5.083165 5.380585 44 H 2.757694 1.090430 2.183246 2.829842 4.240898 45 H 3.311340 1.089504 2.177611 2.737797 4.172823 46 H 5.963068 4.191572 2.756350 2.160408 1.090831 47 H 6.804381 4.715895 3.505898 2.174034 1.092157 48 H 5.817960 4.242243 2.819522 2.172560 1.091483 16 17 18 19 20 16 C 0.000000 17 C 2.432085 0.000000 18 C 2.227654 1.363768 0.000000 19 C 7.734111 6.611506 5.701297 0.000000 20 C 3.594641 2.534828 1.472630 4.228784 0.000000 21 C 4.717792 3.031898 2.501256 3.717781 1.398052 22 C 5.971129 4.407072 3.771501 2.452500 2.418301 23 C 6.316163 5.201711 4.266639 1.434678 2.794109 24 C 5.532195 4.934212 3.760155 2.454231 2.417456 25 C 4.150537 3.753910 2.484083 3.720311 1.397448 26 C 3.861626 6.242143 5.752588 10.274007 6.754887 27 C 4.881769 7.248258 6.571982 10.538732 7.387260 28 C 6.132768 8.535488 7.922348 11.879858 8.767582 29 C 6.571888 8.977873 8.550397 12.907727 9.545269 30 C 5.856643 8.192395 7.943600 12.701300 9.071583 31 C 4.511924 6.830159 6.585566 11.449255 7.735186 32 H 6.709108 7.883935 6.942086 8.600231 6.969532 33 H 5.715751 7.639349 7.176590 11.127108 7.995217 34 H 2.505821 4.245313 3.222527 7.079245 3.802265 35 H 2.120489 4.264830 4.329300 9.791446 5.697374 36 H 3.491141 1.079144 2.201953 6.600593 2.930623 37 H 4.823477 2.746594 2.724066 4.583337 2.156591 38 H 6.860682 5.074151 4.646132 2.668853 3.401894 39 H 6.173074 5.871825 4.629481 2.672176 3.400652 40 H 3.766242 4.017909 2.680152 4.594663 2.145628 41 H 4.912769 7.164210 6.314361 9.796628 6.944189 42 H 7.637329 10.045281 9.628385 13.928557 10.617731 43 H 6.489982 8.735946 8.628820 13.578077 9.831398 44 H 3.388844 5.144942 4.978755 9.790858 6.073104 45 H 2.551505 3.920350 3.492170 8.028555 4.408174 46 H 2.762051 4.796985 4.202247 8.595515 5.104386 47 H 2.690858 4.480856 4.406051 9.456340 5.600061 48 H 3.434443 5.704270 5.410995 10.254779 6.538430 21 22 23 24 25 21 C 0.000000 22 C 1.383479 0.000000 23 C 2.406307 1.397445 0.000000 24 C 2.780682 2.417824 1.396617 0.000000 25 C 2.407939 2.782509 2.407422 1.384414 0.000000 26 C 8.019349 9.055931 9.010776 7.907157 6.701679 27 C 8.710480 9.615742 9.373612 8.157965 7.076672 28 C 10.091356 10.999001 10.737380 9.503577 8.444677 29 C 10.829555 11.836244 11.702863 10.526425 9.387186 30 C 10.289400 11.394358 11.422618 10.340974 9.114804 31 C 8.930752 10.057947 10.143046 9.109932 7.853044 32 H 7.749304 8.152820 7.829620 7.047831 6.585610 33 H 9.020465 9.953308 9.972504 9.052815 8.022248 34 H 5.125385 6.001179 5.830526 4.707676 3.533142 35 H 6.794533 8.060733 8.387009 7.530424 6.158681 36 H 2.930019 4.248356 5.263146 5.269754 4.273226 37 H 1.084313 2.132886 3.384515 3.864725 3.394576 38 H 2.146673 1.083856 2.151659 3.398521 3.866322 39 H 3.864532 3.398753 2.151029 1.083866 2.146557 40 H 3.387769 3.865425 3.390603 2.142955 1.082938 41 H 8.287026 9.077809 8.702840 7.433407 6.453391 42 H 11.907849 12.903937 12.743268 11.547609 10.429771 43 H 10.999906 12.157098 12.270816 11.237815 9.979419 44 H 7.031367 8.173857 8.474829 7.698711 6.476695 45 H 5.348936 6.435164 6.719874 5.996928 4.816948 46 H 6.457601 7.444571 7.324072 6.168220 4.938279 47 H 6.796107 7.952453 8.106552 7.140845 5.828286 48 H 7.839883 8.942001 8.942623 7.831663 6.550134 26 27 28 29 30 26 C 0.000000 27 C 1.391502 0.000000 28 C 2.401625 1.384219 0.000000 29 C 2.819077 2.426274 1.383718 0.000000 30 C 2.439868 2.785413 2.380345 1.389196 0.000000 31 C 1.392060 2.375737 2.716038 2.388302 1.381737 32 H 5.610833 5.564824 6.393263 7.182680 7.218974 33 H 3.042645 3.466325 3.851813 3.895249 3.512163 34 H 3.200764 3.615548 4.999376 5.879008 5.636077 35 H 2.748394 4.026794 4.977809 5.028689 4.074138 36 H 7.296631 8.323455 9.605257 10.017048 9.187439 37 H 8.319705 9.149742 10.513947 11.136658 10.472733 38 H 10.032971 10.637499 12.021098 12.827289 12.339136 39 H 8.130265 8.197425 9.493246 10.610703 10.566538 40 H 5.883345 6.143258 7.492343 8.486625 8.306659 41 H 2.144386 1.081206 2.145023 3.400286 3.866475 42 H 3.901695 3.398328 2.140406 1.082988 2.165499 43 H 3.404212 3.867996 3.379530 2.166331 1.083302 44 H 2.716325 3.950706 4.873746 4.923200 3.996377 45 H 3.453960 4.477237 5.691388 6.105034 5.400594 46 H 3.319502 3.663896 4.763903 5.475708 5.252256 47 H 4.012910 4.735922 5.661855 5.993600 5.440272 48 H 2.672761 3.196051 3.950544 4.277396 3.897023 31 32 33 34 35 31 C 0.000000 32 H 6.483544 0.000000 33 H 3.057584 4.158261 0.000000 34 H 4.434234 4.814413 4.817256 0.000000 35 H 2.805535 7.113508 4.799263 3.531375 0.000000 36 H 7.828764 8.694075 8.580038 5.281745 5.212049 37 H 9.094714 8.248208 9.229576 5.662968 6.806573 38 H 10.989042 8.919256 10.804619 7.026266 8.930694 39 H 9.409423 7.059178 9.297170 4.980003 8.067694 40 H 7.100720 6.211735 7.415784 2.736971 5.613662 41 H 3.363517 5.185651 4.004823 3.178026 4.516236 42 H 3.384205 7.960234 4.657646 6.930759 6.036952 43 H 2.129954 8.020666 4.065807 6.552476 4.538961 44 H 2.770017 5.161866 2.731105 3.613245 2.596662 45 H 4.082417 4.579124 3.809032 2.518192 3.044054 46 H 4.256815 7.273500 6.134715 2.689540 3.057160 47 H 4.447995 8.510745 6.798076 3.946152 2.526025 48 H 3.098750 7.810923 5.669873 3.789297 2.475764 36 37 38 39 40 36 H 0.000000 37 H 2.317159 0.000000 38 H 4.714220 2.460167 0.000000 39 H 6.282176 4.948525 4.291460 0.000000 40 H 4.739612 4.288348 4.949248 2.474854 0.000000 41 H 8.239768 8.838210 10.122125 7.368458 5.472983 42 H 11.080394 12.219542 13.899410 11.591805 9.510111 43 H 9.681206 11.097747 13.068872 11.517835 9.215649 44 H 6.042994 7.052256 8.982963 8.206913 6.032928 45 H 4.831232 5.465114 7.258939 6.562151 4.501029 46 H 5.806148 6.889795 8.470498 6.394820 4.056097 47 H 5.370631 6.979184 8.883589 7.559490 5.166476 48 H 6.700317 8.116114 9.932042 8.097837 5.710201 41 42 43 44 45 41 H 0.000000 42 H 4.279981 0.000000 43 H 4.949141 2.532391 0.000000 44 H 4.441619 5.919691 4.469633 0.000000 45 H 4.560231 7.160392 6.041516 1.774053 0.000000 46 H 3.500044 6.437089 6.087552 4.752683 4.375457 47 H 4.901170 6.914534 6.022258 4.939486 4.826434 48 H 3.548056 5.179058 4.598621 4.434737 4.737126 46 47 48 46 H 0.000000 47 H 1.776620 0.000000 48 H 1.771034 1.771519 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338121 0.0735287 0.0655805 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.0989516952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0578451683 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000123 0.000275 -0.000441 Rot= 1.000000 -0.000013 0.000003 0.000005 Ang= -0.00 deg. B after Tr= -0.000180 0.000289 -0.000456 Rot= 1.000000 -0.000014 0.000003 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827033 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000012373 0.000004945 -0.000015096 2 9 0.000002268 -0.000010549 -0.000004421 3 9 -0.000000701 0.000001746 0.000006015 4 8 -0.000008271 0.000002072 -0.000006347 5 7 -0.000062731 0.000013530 -0.000018903 6 7 0.000015049 0.000013950 -0.000006664 7 7 0.000022273 0.000017898 -0.000005242 8 7 -0.000021110 -0.000019175 0.000001074 9 7 0.000026432 -0.000011768 0.000018234 10 6 0.000013964 -0.000007538 0.000007882 11 6 -0.000003414 -0.000043889 0.000032923 12 6 0.000007004 -0.000007829 0.000000912 13 6 0.000008090 0.000032082 0.000010968 14 6 -0.000011730 0.000010455 0.000008673 15 6 0.000005893 -0.000006923 0.000000522 16 6 0.000021693 0.000011352 -0.000023864 17 6 0.000027604 0.000001997 -0.000000304 18 6 0.000000207 -0.000001124 0.000013460 19 6 -0.000013113 0.000005244 0.000002225 20 6 -0.000001963 -0.000007630 -0.000005140 21 6 -0.000010603 0.000000541 -0.000009958 22 6 -0.000025807 0.000017997 0.000019550 23 6 0.000012596 -0.000006455 0.000002296 24 6 -0.000004581 -0.000000431 -0.000042369 25 6 -0.000013724 0.000014945 0.000005510 26 6 -0.000026303 0.000009824 0.000006536 27 6 0.000005063 -0.000010351 -0.000007587 28 6 -0.000002122 0.000006805 -0.000002161 29 6 -0.000010274 -0.000002549 0.000013479 30 6 0.000012527 -0.000008036 -0.000006569 31 6 0.000022312 -0.000001430 0.000015611 32 1 0.000006919 0.000003817 0.000004938 33 1 -0.000008092 0.000007381 -0.000004707 34 1 -0.000001916 -0.000002950 -0.000007446 35 1 0.000004657 -0.000012134 0.000000366 36 1 0.000007079 -0.000004631 -0.000007394 37 1 0.000008471 -0.000003245 0.000000806 38 1 -0.000000685 -0.000003436 0.000008846 39 1 0.000011239 -0.000002510 0.000002025 40 1 -0.000000859 -0.000000180 0.000002708 41 1 -0.000004652 -0.000000366 0.000000417 42 1 -0.000002151 -0.000001498 0.000003488 43 1 0.000000349 0.000001750 -0.000001250 44 1 0.000015440 -0.000005634 0.000000071 45 1 0.000002435 0.000008630 -0.000020194 46 1 -0.000002905 0.000002739 0.000000008 47 1 -0.000009010 -0.000010490 -0.000003471 48 1 -0.000000475 0.000003053 0.000009543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062731 RMS 0.000013018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035821 RMS 0.000008515 Search for a local minimum. Step number 106 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 DE= 4.98D-08 DEPred=-4.97D-10 R=-1.00D+02 Trust test=-1.00D+02 RLast= 2.51D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 1 1 Eigenvalues --- 0.00000 0.00006 0.00241 0.00261 0.00348 Eigenvalues --- 0.00600 0.00672 0.00963 0.01080 0.01547 Eigenvalues --- 0.01613 0.01707 0.01811 0.01919 0.01957 Eigenvalues --- 0.02063 0.02110 0.02164 0.02170 0.02185 Eigenvalues --- 0.02203 0.02211 0.02233 0.02247 0.02284 Eigenvalues --- 0.02328 0.02365 0.02410 0.02474 0.02566 Eigenvalues --- 0.02797 0.03180 0.03641 0.04337 0.04480 Eigenvalues --- 0.04643 0.04960 0.05176 0.05246 0.05427 Eigenvalues --- 0.05530 0.05623 0.05807 0.06235 0.06836 Eigenvalues --- 0.07513 0.07656 0.08241 0.08998 0.11119 Eigenvalues --- 0.12306 0.12753 0.14090 0.14711 0.15089 Eigenvalues --- 0.15386 0.15526 0.15693 0.15851 0.15915 Eigenvalues --- 0.15945 0.15974 0.16017 0.16314 0.17352 Eigenvalues --- 0.17640 0.18374 0.19022 0.19583 0.20687 Eigenvalues --- 0.21903 0.22100 0.22236 0.22398 0.22681 Eigenvalues --- 0.23020 0.23258 0.23363 0.23828 0.23852 Eigenvalues --- 0.24391 0.25043 0.25095 0.25369 0.26840 Eigenvalues --- 0.27109 0.27811 0.28597 0.29721 0.29970 Eigenvalues --- 0.30925 0.32223 0.33223 0.33932 0.34414 Eigenvalues --- 0.34577 0.34722 0.34893 0.35298 0.35425 Eigenvalues --- 0.35477 0.35569 0.35590 0.35634 0.35860 Eigenvalues --- 0.35907 0.36053 0.36643 0.36696 0.37687 Eigenvalues --- 0.37955 0.38587 0.39854 0.41481 0.41680 Eigenvalues --- 0.42563 0.42901 0.43900 0.44089 0.44458 Eigenvalues --- 0.45378 0.46010 0.46657 0.47160 0.47565 Eigenvalues --- 0.48054 0.48554 0.49589 0.50496 0.50733 Eigenvalues --- 0.51531 0.53242 0.53468 0.55992 0.56693 Eigenvalues --- 0.62717 0.63916 1.26513 Eigenvalue 1 is 4.23D-06 Eigenvector: D65 D15 D66 D16 D67 1 -0.30292 0.29402 -0.28699 0.27524 -0.26765 D68 D63 D64 D14 D18 1 -0.25172 -0.24546 -0.22954 0.22926 0.17893 Eigenvalue 2 is 6.37D-05 Eigenvector: D76 D75 D74 D73 D16 1 0.37966 0.35376 0.34333 0.31742 -0.20870 D6 D15 D5 D14 D7 1 0.19450 -0.19339 0.19245 -0.18384 0.18134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.01060897D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.01426 0.60952 0.37621 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00083907 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28309 -0.00000 0.00002 -0.00000 0.00002 3.28311 R2 3.25232 0.00001 0.00004 0.00000 0.00004 3.25236 R3 2.56801 -0.00001 -0.00001 0.00000 -0.00001 2.56799 R4 2.53437 -0.00000 -0.00001 -0.00000 -0.00001 2.53436 R5 2.65096 -0.00001 -0.00002 0.00000 -0.00001 2.65095 R6 1.84005 -0.00001 -0.00001 -0.00000 -0.00001 1.84004 R7 2.55407 0.00002 0.00007 0.00000 0.00007 2.55414 R8 2.54576 -0.00002 -0.00006 0.00000 -0.00006 2.54570 R9 2.72670 -0.00001 -0.00004 0.00000 -0.00004 2.72666 R10 2.48937 0.00001 -0.00001 0.00000 -0.00001 2.48937 R11 2.56824 0.00000 0.00003 -0.00001 0.00002 2.56826 R12 2.48542 0.00003 0.00004 0.00000 0.00004 2.48546 R13 2.45422 0.00000 -0.00002 0.00000 -0.00001 2.45421 R14 2.60920 -0.00000 0.00001 0.00000 0.00002 2.60921 R15 2.18564 0.00003 0.00003 0.00000 0.00003 2.18567 R16 2.04179 0.00001 0.00002 -0.00000 0.00002 2.04181 R17 2.04202 0.00001 0.00003 0.00000 0.00003 2.04206 R18 2.93063 -0.00001 -0.00005 -0.00000 -0.00005 2.93058 R19 2.06061 -0.00002 -0.00004 -0.00000 -0.00004 2.06057 R20 2.05886 -0.00002 -0.00006 -0.00000 -0.00006 2.05880 R21 2.95053 0.00001 0.00004 0.00000 0.00004 2.95057 R22 2.87835 -0.00003 -0.00007 -0.00000 -0.00007 2.87828 R23 2.89794 0.00000 0.00003 0.00001 0.00004 2.89798 R24 2.84368 -0.00003 -0.00009 -0.00000 -0.00009 2.84359 R25 2.06389 -0.00001 -0.00003 -0.00000 -0.00003 2.06385 R26 2.06137 -0.00000 -0.00001 -0.00000 -0.00002 2.06136 R27 2.06388 0.00001 0.00003 0.00000 0.00004 2.06391 R28 2.06260 -0.00001 -0.00002 -0.00000 -0.00002 2.06258 R29 2.57715 -0.00002 -0.00005 -0.00000 -0.00005 2.57710 R30 2.03929 -0.00001 -0.00002 0.00000 -0.00002 2.03926 R31 2.78287 -0.00001 -0.00001 -0.00001 -0.00002 2.78285 R32 2.71115 0.00002 0.00005 -0.00000 0.00005 2.71120 R33 2.64194 0.00001 0.00001 -0.00000 0.00001 2.64194 R34 2.64079 -0.00001 -0.00003 -0.00000 -0.00003 2.64076 R35 2.61440 0.00001 0.00001 0.00000 0.00001 2.61441 R36 2.04905 -0.00001 -0.00002 -0.00000 -0.00002 2.04903 R37 2.64079 0.00003 0.00007 0.00000 0.00007 2.64086 R38 2.04819 0.00001 0.00002 0.00000 0.00002 2.04821 R39 2.63922 0.00004 0.00007 0.00000 0.00007 2.63930 R40 2.61616 0.00000 0.00000 -0.00000 0.00000 2.61616 R41 2.04821 0.00001 0.00003 0.00000 0.00003 2.04824 R42 2.04646 -0.00000 -0.00001 0.00000 -0.00001 2.04645 R43 2.62956 -0.00000 0.00002 -0.00000 0.00002 2.62958 R44 2.63061 -0.00003 -0.00007 -0.00000 -0.00007 2.63054 R45 2.61579 -0.00001 -0.00002 0.00000 -0.00002 2.61577 R46 2.04318 -0.00000 -0.00001 -0.00000 -0.00001 2.04317 R47 2.61485 -0.00001 -0.00000 -0.00000 -0.00001 2.61484 R48 2.62520 -0.00002 -0.00005 -0.00000 -0.00005 2.62515 R49 2.04655 -0.00000 -0.00001 -0.00000 -0.00001 2.04654 R50 2.61110 -0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04714 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55987 -0.00001 -0.00004 -0.00000 -0.00004 1.55984 A2 1.87130 0.00000 -0.00000 0.00001 0.00000 1.87130 A3 1.91146 -0.00002 -0.00007 -0.00001 -0.00007 1.91139 A4 2.10247 0.00001 0.00001 0.00000 0.00002 2.10248 A5 2.26613 0.00001 0.00003 0.00000 0.00003 2.26616 A6 1.78731 0.00002 0.00004 0.00000 0.00004 1.78736 A7 1.78770 -0.00001 -0.00003 -0.00000 -0.00004 1.78766 A8 1.96257 0.00001 0.00003 -0.00000 0.00003 1.96260 A9 2.00997 -0.00001 -0.00002 0.00000 -0.00002 2.00995 A10 2.12363 0.00001 0.00002 -0.00000 0.00002 2.12365 A11 2.14957 0.00001 -0.00000 0.00000 -0.00000 2.14957 A12 1.92828 0.00002 0.00007 0.00000 0.00008 1.92836 A13 2.14305 -0.00001 -0.00002 -0.00001 -0.00002 2.14302 A14 2.21186 -0.00001 -0.00005 0.00000 -0.00005 2.21180 A15 1.95287 0.00002 0.00004 0.00000 0.00004 1.95291 A16 1.91099 -0.00001 -0.00005 -0.00000 -0.00006 1.91093 A17 1.85399 -0.00001 -0.00000 -0.00001 -0.00001 1.85397 A18 1.92481 -0.00000 -0.00002 0.00001 -0.00001 1.92480 A19 1.91802 -0.00000 0.00004 -0.00000 0.00004 1.91805 A20 1.90136 0.00000 -0.00000 0.00000 -0.00000 1.90136 A21 1.91803 0.00000 0.00004 0.00000 0.00004 1.91807 A22 1.92550 -0.00001 -0.00008 0.00000 -0.00007 1.92543 A23 1.86603 -0.00000 -0.00002 -0.00000 -0.00002 1.86601 A24 1.91932 0.00001 0.00008 -0.00000 0.00008 1.91940 A25 1.90635 -0.00000 0.00002 0.00000 0.00003 1.90638 A26 1.92787 -0.00001 -0.00005 -0.00001 -0.00006 1.92782 A27 1.93836 0.00001 0.00002 0.00001 0.00003 1.93839 A28 1.92829 0.00000 -0.00000 -0.00001 -0.00001 1.92828 A29 1.88516 0.00000 0.00007 -0.00000 0.00007 1.88523 A30 1.91055 -0.00001 -0.00004 0.00001 -0.00004 1.91051 A31 1.90820 -0.00000 -0.00005 -0.00000 -0.00005 1.90815 A32 1.89247 0.00000 0.00001 -0.00000 0.00000 1.89247 A33 1.91398 -0.00000 0.00001 -0.00000 0.00001 1.91399 A34 1.93140 0.00001 0.00004 0.00000 0.00005 1.93145 A35 1.93006 -0.00001 -0.00006 -0.00000 -0.00007 1.93000 A36 1.90149 -0.00000 0.00001 0.00000 0.00001 1.90150 A37 1.89356 0.00000 0.00001 0.00000 0.00001 1.89358 A38 1.89264 -0.00000 -0.00001 -0.00000 -0.00001 1.89262 A39 1.98377 -0.00000 -0.00000 0.00000 -0.00000 1.98376 A40 2.13788 -0.00002 -0.00008 0.00001 -0.00007 2.13780 A41 2.16140 0.00002 0.00008 -0.00001 0.00008 2.16148 A42 1.92857 0.00001 0.00005 0.00000 0.00005 1.92862 A43 2.11514 -0.00000 -0.00001 0.00000 -0.00000 2.11514 A44 2.23922 -0.00001 -0.00004 -0.00000 -0.00005 2.23918 A45 1.98992 -0.00001 -0.00004 -0.00000 -0.00004 1.98988 A46 2.08299 0.00001 0.00003 0.00000 0.00004 2.08302 A47 2.21021 -0.00000 0.00001 -0.00000 0.00001 2.21022 A48 2.11535 0.00000 0.00002 -0.00000 0.00001 2.11537 A49 2.09194 -0.00001 -0.00001 0.00000 -0.00001 2.09193 A50 2.07589 0.00001 -0.00001 0.00000 -0.00001 2.07588 A51 2.10801 0.00001 0.00003 0.00000 0.00003 2.10804 A52 2.09618 0.00000 0.00004 -0.00000 0.00004 2.09622 A53 2.07881 -0.00001 -0.00007 0.00000 -0.00007 2.07874 A54 2.09144 -0.00001 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0.00013 3.06953 D61 -1.11564 0.00000 0.00019 -0.00001 0.00018 -1.11546 D62 0.98192 0.00000 0.00016 -0.00002 0.00015 0.98207 D63 2.39216 0.00000 0.00006 -0.00004 0.00001 2.39217 D64 -0.76856 -0.00000 0.00001 -0.00002 -0.00001 -0.76857 D65 -1.75112 0.00000 0.00005 -0.00003 0.00002 -1.75110 D66 1.37135 0.00000 0.00001 -0.00001 -0.00001 1.37134 D67 0.32933 -0.00000 -0.00003 -0.00004 -0.00006 0.32927 D68 -2.83138 -0.00000 -0.00007 -0.00001 -0.00009 -2.83147 D69 -0.01308 -0.00000 -0.00008 0.00001 -0.00007 -0.01315 D70 3.14080 -0.00001 -0.00035 0.00002 -0.00032 3.14048 D71 3.10438 -0.00000 -0.00010 -0.00002 -0.00012 3.10426 D72 -0.02492 -0.00001 -0.00036 -0.00001 -0.00037 -0.02530 D73 2.85312 -0.00000 0.00053 -0.00001 0.00053 2.85365 D74 -0.28970 0.00000 0.00080 -0.00002 0.00078 -0.28892 D75 -0.30135 0.00000 0.00081 -0.00002 0.00079 -0.30056 D76 2.83901 0.00001 0.00108 -0.00003 0.00105 2.84006 D77 3.12775 0.00001 0.00036 -0.00001 0.00035 3.12810 D78 -0.03460 0.00000 0.00027 -0.00001 0.00026 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-0.00177 D115 -0.00154 0.00000 0.00006 -0.00000 0.00006 -0.00149 D116 3.13808 0.00000 0.00008 0.00000 0.00008 3.13816 D117 -0.00058 0.00000 0.00003 0.00000 0.00003 -0.00055 D118 3.14121 0.00000 0.00002 0.00000 0.00002 3.14123 D119 -3.14016 0.00000 0.00001 -0.00000 0.00000 -3.14016 D120 0.00162 0.00000 -0.00000 0.00000 -0.00000 0.00162 D121 3.13435 0.00000 0.00015 0.00001 0.00015 3.13450 D122 0.00171 -0.00000 -0.00005 0.00000 -0.00005 0.00166 D123 -0.00743 0.00000 0.00016 0.00001 0.00016 -0.00727 D124 -3.14007 -0.00000 -0.00004 -0.00000 -0.00004 -3.14012 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.004513 0.000006 NO RMS Displacement 0.000839 0.000004 NO Predicted change in Energy=-4.987192D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003719 7.876347 6.631016 2 9 0 -2.037075 10.798909 2.859971 3 9 0 2.342090 9.517181 -0.057493 4 8 0 1.068455 8.394067 4.422437 5 7 0 1.132460 11.116171 5.112609 6 7 0 2.111569 10.809833 5.992558 7 7 0 2.806312 12.410074 4.556826 8 7 0 -0.505548 7.375462 6.475020 9 7 0 3.789925 4.382551 12.017789 10 6 0 3.088004 11.611789 5.620049 11 6 0 1.571633 12.064913 4.263039 12 6 0 -0.112575 10.386957 5.120468 13 6 0 -0.073891 9.166386 4.164600 14 6 0 -1.363281 8.304957 4.347099 15 6 0 -1.347163 7.085074 3.417913 16 6 0 -1.492505 7.846380 5.774445 17 6 0 -2.215647 7.206322 8.006558 18 6 0 -0.890155 7.013036 7.750619 19 6 0 3.003278 4.831771 11.298671 20 6 0 0.112444 6.461181 8.677369 21 6 0 -0.129284 6.399436 10.052984 22 6 0 0.812342 5.864663 10.914025 23 6 0 2.024280 5.386450 10.408572 24 6 0 2.280196 5.453459 9.037200 25 6 0 1.330368 5.986896 8.182872 26 6 0 0.038759 9.658134 2.727452 27 6 0 1.155010 9.346424 1.957304 28 6 0 1.257132 9.832213 0.665169 29 6 0 0.283164 10.631444 0.093082 30 6 0 -0.835686 10.950778 0.852026 31 6 0 -0.934615 10.461752 2.140540 32 1 0 4.037213 11.627698 6.135975 33 1 0 0.962325 12.462247 3.463923 34 1 0 0.964592 8.014234 5.312970 35 1 0 -2.224903 8.931393 4.106336 36 1 0 -2.763520 6.975209 8.907085 37 1 0 -1.054863 6.790388 10.460621 38 1 0 0.620415 5.822167 11.979917 39 1 0 3.222306 5.085482 8.647562 40 1 0 1.524178 6.036053 7.118558 41 1 0 1.942002 8.734741 2.376211 42 1 0 0.407197 10.991398 -0.920771 43 1 0 -1.632963 11.572151 0.462420 44 1 0 -0.928092 11.056584 4.845663 45 1 0 -0.261710 10.050314 6.145836 46 1 0 -0.449528 6.493840 3.603895 47 1 0 -2.225756 6.459089 3.588405 48 1 0 -1.344531 7.399014 2.372569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867910 0.000000 3 F 8.718151 5.415858 0.000000 4 O 4.661379 4.227161 4.790961 0.000000 5 N 5.469003 3.901408 5.545262 2.808965 0.000000 6 N 5.931201 5.198507 6.190897 3.064196 1.351594 7 N 7.655939 5.378993 5.465919 4.377959 2.187433 8 N 2.552661 5.209044 7.441083 2.779953 4.304897 9 N 9.347594 12.609092 13.201253 9.010439 10.004262 10 C 7.216971 5.877520 6.097397 3.983288 2.080213 11 C 6.639672 4.073591 5.074598 3.708599 1.347128 12 C 4.116264 2.997208 5.795962 2.419440 1.442888 13 C 4.041200 2.867277 4.877098 1.402823 2.481061 14 C 2.844471 2.980829 5.882150 2.434535 3.836359 15 C 3.700584 3.818357 5.621759 2.925362 5.026954 16 C 1.737348 4.184274 7.176852 2.947271 4.244997 17 C 1.721077 6.279007 9.546829 5.004197 5.905224 18 C 2.542827 6.290207 8.813896 4.101243 5.280699 19 C 8.193928 11.498850 12.302548 7.982235 9.014488 20 C 3.987572 7.568252 9.518838 4.770163 5.951208 21 C 4.706752 8.644910 10.865071 6.092306 6.945998 22 C 6.078928 9.865787 11.664271 6.971670 7.831809 23 C 6.763896 10.137589 11.256219 6.767065 7.853170 24 C 6.291253 9.239633 9.961481 5.604599 6.984699 25 C 4.976202 7.926438 9.021646 4.472576 5.981232 26 C 5.260156 2.372344 3.616783 2.351833 3.001838 27 C 6.426486 3.621316 2.344723 2.644117 3.617798 28 C 7.587594 4.074734 1.341127 4.027521 4.630746 29 C 7.819126 3.614862 2.345939 4.936178 5.113894 30 C 6.895595 2.344834 3.602872 4.786478 4.696118 31 C 5.579416 1.358924 4.057137 3.673509 3.678894 32 H 7.993274 6.950976 6.759199 4.712336 3.121943 33 H 6.840355 3.482507 4.793489 4.180922 2.135190 34 H 4.183748 4.773010 5.744408 0.973709 3.112930 35 H 2.844940 2.253069 6.207902 3.351843 4.130099 36 H 2.459723 7.191383 10.625090 6.067063 6.835515 37 H 4.432067 8.648864 11.384437 6.598479 7.217895 38 H 6.779731 10.723975 12.708915 7.995681 8.686114 39 H 7.114687 9.685069 9.807789 5.782516 7.296065 40 H 4.911846 7.314567 8.017664 3.610676 5.475844 41 H 6.580301 4.508644 2.587508 2.250819 3.716778 42 H 8.852535 4.506166 2.581159 5.977732 6.078096 43 H 7.320486 2.551365 4.504915 5.751488 5.429524 44 H 4.196382 2.288932 6.091370 3.354746 2.078626 45 H 3.532725 3.809097 6.748725 2.735433 2.036496 46 H 4.195077 4.648371 5.508129 2.566154 5.113203 47 H 3.445479 4.404571 6.596189 3.910444 5.940473 48 H 4.595119 3.503778 4.897245 3.318824 5.240282 6 7 8 9 10 6 N 0.000000 7 N 2.259373 0.000000 8 N 4.344765 6.324176 0.000000 9 N 8.968291 11.003390 7.624362 0.000000 10 C 1.317315 1.359064 5.620592 9.679134 0.000000 11 C 2.204085 1.315249 5.585561 11.138925 2.084749 12 C 2.426145 3.595914 3.325409 9.942606 3.463163 13 C 3.289162 4.355563 2.954958 9.974303 4.253929 14 C 4.588739 5.855039 2.475422 10.038939 5.689418 15 C 5.697847 6.848657 3.184108 10.375508 6.709043 16 C 4.671079 6.386684 1.298712 8.881526 5.931543 17 C 5.980493 8.012475 2.301881 7.754389 7.296045 18 C 5.149446 7.279575 1.380735 6.857939 6.443105 19 C 8.042836 10.145046 6.484584 1.156608 8.844352 20 C 5.487759 7.721732 2.463365 5.385440 6.688044 21 C 6.400007 8.657555 3.727738 4.825813 7.561116 22 C 7.096728 9.339824 4.870741 3.504418 8.138444 23 C 6.994419 9.175283 5.082228 2.591310 7.925674 24 C 6.163524 8.291264 4.244906 3.508566 7.089041 25 C 5.354295 7.522223 2.866263 4.830107 6.426256 26 C 4.035328 4.310352 4.421665 11.323135 4.634845 27 C 4.397710 4.343992 5.201144 11.523722 4.720598 28 C 5.483327 4.918365 6.549582 12.845070 5.574031 29 C 6.178891 5.427228 7.207816 13.912033 6.274995 30 C 5.927162 5.396224 6.671577 13.755441 6.210179 31 C 4.923256 4.860960 5.338258 12.523498 5.441603 32 H 2.097040 2.149638 6.231624 9.335365 1.080477 33 H 3.231908 2.144166 6.090709 12.101464 3.144944 34 H 3.097220 4.825671 1.979823 8.131803 4.188744 35 H 5.088355 6.133293 3.314780 10.929831 6.140263 36 H 6.853124 8.915467 3.342691 7.703634 8.157378 37 H 6.793071 9.019110 4.065596 5.629779 7.990018 38 H 7.934030 10.162724 5.829615 3.481338 8.947437 39 H 6.407104 8.399812 4.884756 3.489230 7.195593 40 H 4.939826 6.988168 2.515541 5.645364 5.981631 41 H 4.172856 4.360068 4.963706 10.738547 4.484775 42 H 7.122638 6.145931 8.282863 14.917307 7.096051 43 H 6.721984 6.097002 7.418532 14.650072 6.992155 44 H 3.258189 3.982604 4.047717 10.873904 4.127585 45 H 2.496561 4.184038 2.706040 9.111482 3.732993 46 H 5.558123 6.819854 3.003956 9.655263 6.540062 47 H 6.597069 7.853265 3.483016 10.561957 7.675541 48 H 6.056620 6.863760 4.187427 11.335429 6.923942 11 12 13 14 15 11 C 0.000000 12 C 2.527306 0.000000 13 C 3.334501 1.550798 0.000000 14 C 4.770540 2.548940 1.561375 0.000000 15 C 5.833730 3.914759 2.551592 1.533545 0.000000 16 C 5.428564 2.964191 2.519223 1.504763 2.480717 17 C 7.208559 4.782140 4.815559 3.914737 4.671684 18 C 6.614006 4.348065 4.261776 3.671084 4.357337 19 C 10.191568 8.873489 8.896787 8.913709 9.279550 20 C 7.281302 5.302254 5.264784 4.932395 5.493776 21 C 8.277331 6.342738 6.506317 6.140920 6.780671 22 C 9.124431 7.407558 7.565813 7.335727 7.895857 23 C 9.087042 7.585201 7.594566 7.532246 7.944890 24 C 8.185719 6.738364 6.562758 6.588097 6.884496 25 C 7.236407 5.551661 5.312966 5.228988 5.574944 26 C 3.240419 2.506115 1.523122 2.533784 3.003024 27 C 3.588896 3.563017 2.532739 3.624577 3.675316 28 C 4.246001 4.693988 3.802757 4.770291 4.680461 29 C 4.593857 5.048861 4.341790 5.120545 5.127300 30 C 4.321052 4.365821 3.838950 4.415231 4.667875 31 C 3.654642 3.092139 2.552575 3.115192 3.633707 32 H 3.127000 4.448756 5.181270 6.588325 7.550815 33 H 1.080610 2.864678 3.525251 4.844740 5.852337 34 H 4.228339 2.612884 1.929937 2.537011 3.130302 35 H 4.925158 2.758453 2.164594 1.092145 2.157139 36 H 8.140381 5.745085 5.875928 4.952007 5.670022 37 H 8.551556 6.506954 6.800555 6.305886 7.054928 38 H 9.971304 8.272039 8.529071 8.267963 8.875484 39 H 8.406023 7.188008 6.900409 7.063046 7.226870 40 H 6.671086 5.059811 4.591152 4.600689 4.799981 41 H 3.845431 3.805529 2.729190 3.872210 3.824284 42 H 5.420354 6.093611 5.424308 6.172683 6.096009 43 H 4.995693 5.041198 4.682365 5.083110 5.380565 44 H 2.757680 1.090407 2.183198 2.830090 4.241106 45 H 3.311295 1.089471 2.177590 2.737734 4.172819 46 H 5.962920 4.191646 2.756446 2.160427 1.090823 47 H 6.804451 4.716026 3.505992 2.174099 1.092177 48 H 5.817947 4.242225 2.819487 2.172522 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432064 0.000000 18 C 2.227678 1.363743 0.000000 19 C 7.734145 6.611632 5.701351 0.000000 20 C 3.594664 2.534804 1.472622 4.228843 0.000000 21 C 4.717830 3.031805 2.501263 3.717828 1.398056 22 C 5.971164 4.407055 3.771524 2.452553 2.418330 23 C 6.316183 5.201788 4.266665 1.434705 2.794142 24 C 5.532171 4.934304 3.760145 2.454301 2.417463 25 C 4.150520 3.753973 2.484055 3.720369 1.397431 26 C 3.861527 6.242010 5.752533 10.273653 6.754810 27 C 4.881602 7.248092 6.571902 10.538468 7.387208 28 C 6.132596 8.535308 7.922260 11.879596 8.767526 29 C 6.571717 8.977673 8.550288 12.907379 9.545168 30 C 5.856528 8.192227 7.943512 12.700877 9.071463 31 C 4.511838 6.830010 6.585485 11.448801 7.735053 32 H 6.708715 7.883268 6.941264 8.596923 6.968171 33 H 5.715850 7.639358 7.176444 11.125329 7.994693 34 H 2.505686 4.245240 3.222517 7.079048 3.802277 35 H 2.120436 4.264702 4.329255 9.791346 5.697323 36 H 3.491110 1.079132 2.201895 6.600754 2.930557 37 H 4.823576 2.746424 2.724116 4.583341 2.156610 38 H 6.860740 5.074123 4.646176 2.668897 3.401940 39 H 6.173071 5.871983 4.629504 2.672212 3.400687 40 H 3.766205 4.018005 2.680112 4.594711 2.145605 41 H 4.912537 7.164002 6.314241 9.796416 6.944131 42 H 7.637142 10.045065 9.628266 13.928224 10.617630 43 H 6.489893 8.735788 8.628739 13.577620 9.831269 44 H 3.389190 5.145248 4.979005 9.790060 6.073090 45 H 2.551492 3.920261 3.492181 8.027767 4.408008 46 H 2.761966 4.796900 4.202266 8.596157 5.104608 47 H 2.690912 4.480908 4.406213 9.457228 5.600424 48 H 3.434355 5.704192 5.410994 10.255217 6.538564 21 22 23 24 25 21 C 0.000000 22 C 1.383486 0.000000 23 C 2.406330 1.397485 0.000000 24 C 2.780698 2.417882 1.396655 0.000000 25 C 2.407923 2.782533 2.407445 1.384415 0.000000 26 C 8.019400 9.055873 9.010505 7.906722 6.701332 27 C 8.710579 9.615765 9.373418 8.157582 7.076360 28 C 10.091441 10.999015 10.737189 9.503212 8.444387 29 C 10.829573 11.836175 11.702597 10.526011 9.386861 30 C 10.289381 11.394227 11.422292 10.340518 9.114452 31 C 8.930720 10.057790 10.142688 9.109442 7.852660 32 H 7.748380 8.151205 7.826888 7.044533 6.582967 33 H 9.020256 9.952620 9.971099 9.051040 8.020855 34 H 5.125610 6.001304 5.830382 4.707257 3.532737 35 H 6.794487 8.060665 8.386916 7.530296 6.158584 36 H 2.929812 4.248283 5.263236 5.269888 4.273309 37 H 1.084300 2.132838 3.384505 3.864728 3.394564 38 H 2.146709 1.083867 2.151700 3.398588 3.866358 39 H 3.864562 3.398808 2.151047 1.083880 2.146605 40 H 3.387749 3.865444 3.390617 2.142934 1.082932 41 H 8.287142 9.077871 8.702681 7.433032 6.453066 42 H 11.907865 12.903874 12.743015 11.547212 10.429459 43 H 10.999862 12.156931 12.270463 11.237351 9.979067 44 H 7.031595 8.173750 8.474249 7.697864 6.476060 45 H 5.349043 6.434974 6.719249 5.996028 4.816181 46 H 6.457726 7.444876 7.324594 6.168840 4.938831 47 H 6.796289 7.952867 8.107284 7.141727 5.829075 48 H 7.839947 8.942192 8.942967 7.832058 6.550480 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401613 1.384208 0.000000 29 C 2.819037 2.426255 1.383714 0.000000 30 C 2.439837 2.785402 2.380334 1.389170 0.000000 31 C 1.392022 2.375724 2.716025 2.388276 1.381739 32 H 5.611136 5.565303 6.393929 7.183450 7.219659 33 H 3.042765 3.466322 3.851884 3.895596 3.512746 34 H 3.200700 3.615451 4.999268 5.878891 5.635984 35 H 2.748388 4.026711 4.977717 5.028596 4.074111 36 H 7.296487 8.323280 9.605065 10.016835 9.187257 37 H 8.319968 9.150041 10.514223 11.136870 10.472917 38 H 10.033000 10.637620 12.021206 12.827304 12.339079 39 H 8.129688 8.196883 9.492732 10.610154 10.565955 40 H 5.882835 6.142750 7.491887 8.486168 8.306197 41 H 2.144379 1.081201 2.145030 3.400279 3.866460 42 H 3.901650 3.398306 2.140399 1.082982 2.165460 43 H 3.404186 3.867988 3.379517 2.166306 1.083304 44 H 2.716115 3.950516 4.873480 4.922896 3.996107 45 H 3.453901 4.477315 5.691410 6.104950 5.400436 46 H 3.319538 3.663746 4.763773 5.475620 5.252257 47 H 4.012873 4.735691 5.661605 5.993372 5.440160 48 H 2.672650 3.195709 3.950231 4.277155 3.896923 31 32 33 34 35 31 C 0.000000 32 H 6.483981 0.000000 33 H 3.058056 4.158277 0.000000 34 H 4.434145 4.814090 4.817033 0.000000 35 H 2.805565 7.113620 4.799796 3.531292 0.000000 36 H 7.828602 8.693370 8.580066 5.281672 5.211905 37 H 9.094895 8.248113 9.229995 5.663418 6.806602 38 H 10.988959 8.917980 10.804153 7.026507 8.930644 39 H 9.408805 7.054980 9.294854 4.979394 8.067580 40 H 7.100221 6.208648 7.414041 2.736144 5.613563 41 H 3.363485 5.186033 4.004646 3.177895 4.516094 42 H 3.384171 7.961128 4.658015 6.930637 6.036836 43 H 2.129967 8.021421 4.066547 6.552396 4.538956 44 H 2.769758 5.161912 2.731075 3.613381 2.597067 45 H 4.082215 4.579189 3.808981 2.518552 3.043956 46 H 4.256882 7.273155 6.134722 2.689288 3.057135 47 H 4.447995 8.510547 6.798328 3.946001 2.525973 48 H 3.098746 7.810772 5.670006 3.788998 2.475720 36 37 38 39 40 36 H 0.000000 37 H 2.316709 0.000000 38 H 4.714109 2.460136 0.000000 39 H 6.282398 4.948541 4.291518 0.000000 40 H 4.739746 4.288339 4.949277 2.474889 0.000000 41 H 8.239551 8.838517 10.122295 7.367912 5.472417 42 H 11.080162 12.219746 13.899431 11.591277 9.509675 43 H 9.681033 11.097904 13.068771 11.517251 9.215210 44 H 6.043308 7.052961 8.983017 8.205749 6.032032 45 H 4.831131 5.465673 7.258917 6.560988 4.499986 46 H 5.806040 6.889779 8.470754 6.395656 4.056839 47 H 5.370654 6.979119 8.883909 7.560638 5.167489 48 H 6.700227 8.116090 9.932200 8.098393 5.710654 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532340 0.000000 44 H 4.441462 5.919376 4.469392 0.000000 45 H 4.560389 7.160308 6.041319 1.774006 0.000000 46 H 3.499752 6.436973 6.087580 4.752857 4.375528 47 H 4.900838 6.914256 6.022174 4.939796 4.826471 48 H 3.547602 5.178790 4.598580 4.434798 4.737028 46 47 48 46 H 0.000000 47 H 1.776635 0.000000 48 H 1.771026 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338057 0.0735399 0.0655829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1349767247 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0938702343 Hartrees. 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-44707.chk" B after Tr= 0.000127 -0.000264 0.000426 Rot= 1.000000 0.000013 -0.000003 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000367 -0.000000468 0.000000576 2 9 0.000000708 0.000000207 -0.000000582 3 9 0.000000998 0.000000170 -0.000000261 4 8 -0.000000763 0.000000805 0.000000542 5 7 0.000001736 0.000000784 -0.000000482 6 7 -0.000000380 -0.000000081 0.000000380 7 7 -0.000000597 0.000002126 -0.000001033 8 7 -0.000001422 -0.000000924 0.000000084 9 7 -0.000002279 0.000001475 -0.000001608 10 6 -0.000001351 -0.000002030 0.000002811 11 6 -0.000003132 -0.000000741 -0.000001727 12 6 0.000002378 0.000000807 0.000000475 13 6 0.000000792 -0.000001492 -0.000001082 14 6 -0.000001495 -0.000001320 -0.000000443 15 6 0.000000235 0.000000995 0.000001274 16 6 0.000002840 -0.000000895 0.000000888 17 6 -0.000001321 -0.000000838 -0.000000745 18 6 -0.000000121 0.000000784 -0.000002345 19 6 0.000002588 -0.000001814 0.000002258 20 6 0.000000021 -0.000000096 0.000000082 21 6 0.000000369 -0.000000724 0.000001633 22 6 -0.000000438 0.000000552 -0.000000675 23 6 -0.000000882 0.000000837 -0.000001033 24 6 -0.000000036 -0.000000310 0.000000654 25 6 0.000000705 -0.000000367 -0.000000330 26 6 0.000000572 0.000001104 -0.000000856 27 6 0.000000412 0.000000586 -0.000000028 28 6 0.000000385 -0.000000443 0.000001416 29 6 -0.000000167 0.000000228 -0.000000018 30 6 -0.000000756 -0.000000344 0.000001379 31 6 -0.000000449 0.000000742 -0.000000829 32 1 0.000001010 0.000000143 0.000000493 33 1 0.000000215 0.000000108 0.000000435 34 1 -0.000000435 0.000000046 -0.000000005 35 1 0.000000244 0.000000042 -0.000000553 36 1 -0.000000228 0.000000086 -0.000000618 37 1 -0.000000028 -0.000000348 0.000000026 38 1 -0.000000347 -0.000000352 -0.000000010 39 1 -0.000000062 0.000000379 0.000000224 40 1 0.000000086 0.000000199 0.000000116 41 1 0.000000116 0.000000350 -0.000000153 42 1 0.000000428 0.000000423 -0.000000507 43 1 0.000000311 -0.000000133 0.000000054 44 1 -0.000000947 -0.000000133 -0.000000680 45 1 -0.000000977 -0.000000507 0.000000912 46 1 0.000000444 -0.000000119 0.000000075 47 1 0.000000956 0.000000335 -0.000000117 48 1 0.000000430 0.000000169 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003132 RMS 0.000000957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003065 RMS 0.000000581 Search for a local minimum. Step number 107 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 DE= -4.96D-08 DEPred=-4.99D-08 R= 9.96D-01 Trust test= 9.96D-01 RLast= 2.49D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 1 Eigenvalues --- 0.00005 0.00230 0.00334 0.00381 0.00422 Eigenvalues --- 0.00711 0.00755 0.01006 0.01470 0.01564 Eigenvalues --- 0.01654 0.01804 0.01872 0.01931 0.02072 Eigenvalues --- 0.02083 0.02116 0.02169 0.02174 0.02200 Eigenvalues --- 0.02203 0.02224 0.02230 0.02258 0.02297 Eigenvalues --- 0.02325 0.02383 0.02392 0.02515 0.02609 Eigenvalues --- 0.02804 0.03205 0.03530 0.04215 0.04599 Eigenvalues --- 0.04741 0.05094 0.05294 0.05451 0.05515 Eigenvalues --- 0.05576 0.05825 0.06171 0.06292 0.06602 Eigenvalues --- 0.07760 0.07920 0.08193 0.09249 0.11556 Eigenvalues --- 0.12299 0.12921 0.14451 0.14920 0.15092 Eigenvalues --- 0.15416 0.15513 0.15681 0.15873 0.15932 Eigenvalues --- 0.15961 0.16006 0.16034 0.16223 0.17758 Eigenvalues --- 0.18180 0.18938 0.19415 0.19856 0.20852 Eigenvalues --- 0.21581 0.22002 0.22234 0.22520 0.22909 Eigenvalues --- 0.23182 0.23290 0.23582 0.23771 0.24400 Eigenvalues --- 0.24919 0.25101 0.25406 0.26002 0.26471 Eigenvalues --- 0.27401 0.27868 0.29271 0.29649 0.31428 Eigenvalues --- 0.31647 0.32587 0.33103 0.34086 0.34405 Eigenvalues --- 0.34575 0.34801 0.34994 0.35377 0.35489 Eigenvalues --- 0.35539 0.35590 0.35617 0.35635 0.35922 Eigenvalues --- 0.36003 0.36213 0.36457 0.37259 0.37732 Eigenvalues --- 0.38304 0.39054 0.39779 0.41720 0.42078 Eigenvalues --- 0.42781 0.43147 0.43645 0.44186 0.44916 Eigenvalues --- 0.45825 0.46159 0.46774 0.47259 0.47598 Eigenvalues --- 0.48194 0.48776 0.49959 0.50275 0.50838 Eigenvalues --- 0.51715 0.52672 0.53693 0.55984 0.56509 Eigenvalues --- 0.63025 0.64582 1.28643 Eigenvalue 1 is 5.22D-05 Eigenvector: D65 D63 D67 D66 D64 1 -0.38276 -0.37032 -0.33407 -0.28721 -0.27477 D68 D74 D73 D76 D75 1 -0.23852 0.23398 0.22840 0.20914 0.20356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-2.62434047D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.30203 -0.30203 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00072245 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00001 0.00006 0.00006 3.28317 R2 3.25236 -0.00000 0.00001 0.00002 0.00004 3.25240 R3 2.56799 -0.00000 -0.00000 -0.00004 -0.00005 2.56795 R4 2.53436 0.00000 -0.00000 0.00002 0.00002 2.53438 R5 2.65095 -0.00000 -0.00000 0.00001 0.00000 2.65096 R6 1.84004 0.00000 -0.00000 0.00001 0.00001 1.84006 R7 2.55414 -0.00000 0.00002 0.00000 0.00002 2.55417 R8 2.54570 -0.00000 -0.00002 0.00002 -0.00000 2.54570 R9 2.72666 -0.00000 -0.00001 -0.00002 -0.00003 2.72663 R10 2.48937 -0.00000 -0.00000 0.00001 0.00001 2.48938 R11 2.56826 0.00000 0.00001 -0.00002 -0.00002 2.56824 R12 2.48546 0.00000 0.00001 0.00002 0.00003 2.48549 R13 2.45421 -0.00000 -0.00000 -0.00001 -0.00001 2.45420 R14 2.60921 -0.00000 0.00000 -0.00006 -0.00006 2.60915 R15 2.18567 -0.00000 0.00001 -0.00002 -0.00001 2.18566 R16 2.04181 0.00000 0.00001 -0.00001 -0.00000 2.04180 R17 2.04206 -0.00000 0.00001 0.00002 0.00003 2.04209 R18 2.93058 -0.00000 -0.00001 0.00005 0.00003 2.93062 R19 2.06057 0.00000 -0.00001 0.00005 0.00003 2.06060 R20 2.05880 0.00000 -0.00002 0.00008 0.00006 2.05887 R21 2.95057 0.00000 0.00001 0.00003 0.00005 2.95062 R22 2.87828 0.00000 -0.00002 0.00009 0.00007 2.87835 R23 2.89798 -0.00000 0.00001 -0.00011 -0.00009 2.89789 R24 2.84359 0.00000 -0.00003 0.00005 0.00002 2.84361 R25 2.06385 0.00000 -0.00001 0.00002 0.00001 2.06386 R26 2.06136 0.00000 -0.00000 0.00001 0.00000 2.06136 R27 2.06391 -0.00000 0.00001 -0.00004 -0.00003 2.06388 R28 2.06258 -0.00000 -0.00001 -0.00000 -0.00001 2.06257 R29 2.57710 0.00000 -0.00001 0.00005 0.00003 2.57713 R30 2.03926 -0.00000 -0.00001 -0.00001 -0.00002 2.03925 R31 2.78285 0.00000 -0.00000 0.00003 0.00002 2.78287 R32 2.71120 0.00000 0.00002 0.00002 0.00004 2.71124 R33 2.64194 0.00000 0.00000 0.00003 0.00003 2.64197 R34 2.64076 0.00000 -0.00001 -0.00001 -0.00002 2.64074 R35 2.61441 -0.00000 0.00000 -0.00003 -0.00003 2.61438 R36 2.04903 -0.00000 -0.00001 -0.00001 -0.00002 2.04901 R37 2.64086 -0.00000 0.00002 -0.00000 0.00002 2.64089 R38 2.04821 0.00000 0.00001 0.00000 0.00001 2.04822 R39 2.63930 -0.00000 0.00002 -0.00004 -0.00002 2.63928 R40 2.61616 -0.00000 0.00000 0.00002 0.00002 2.61618 R41 2.04824 -0.00000 0.00001 -0.00001 -0.00000 2.04823 R42 2.04645 -0.00000 -0.00000 0.00001 0.00000 2.04645 R43 2.62958 0.00000 0.00001 0.00000 0.00001 2.62958 R44 2.63054 0.00000 -0.00002 0.00001 -0.00001 2.63053 R45 2.61577 -0.00000 -0.00001 -0.00001 -0.00001 2.61576 R46 2.04317 -0.00000 -0.00000 0.00001 0.00001 2.04318 R47 2.61484 0.00000 -0.00000 0.00003 0.00003 2.61487 R48 2.62515 0.00000 -0.00001 0.00003 0.00002 2.62517 R49 2.04654 0.00000 -0.00000 0.00002 0.00002 2.04656 R50 2.61111 -0.00000 0.00000 -0.00003 -0.00003 2.61108 R51 2.04715 -0.00000 0.00000 -0.00001 -0.00000 2.04714 A1 1.55984 -0.00000 -0.00001 -0.00001 -0.00002 1.55982 A2 1.87130 -0.00000 0.00000 -0.00000 -0.00000 1.87129 A3 1.91139 0.00000 -0.00002 -0.00002 -0.00004 1.91134 A4 2.10248 -0.00000 0.00000 0.00001 0.00002 2.10250 A5 2.26616 -0.00000 0.00001 0.00000 0.00001 2.26617 A6 1.78736 -0.00000 0.00001 0.00000 0.00002 1.78738 A7 1.78766 0.00000 -0.00001 -0.00002 -0.00003 1.78764 A8 1.96260 0.00000 0.00001 0.00003 0.00004 1.96264 A9 2.00995 -0.00000 -0.00000 0.00002 0.00001 2.00996 A10 2.12365 0.00000 0.00000 -0.00001 -0.00000 2.12364 A11 2.14957 -0.00000 -0.00000 -0.00001 -0.00001 2.14956 A12 1.92836 -0.00000 0.00002 0.00002 0.00004 1.92840 A13 2.14302 0.00000 -0.00001 -0.00002 -0.00003 2.14299 A14 2.21180 0.00000 -0.00002 0.00001 -0.00001 2.21180 A15 1.95291 -0.00000 0.00001 -0.00003 -0.00002 1.95290 A16 1.91093 0.00000 -0.00002 0.00003 0.00002 1.91095 A17 1.85397 0.00000 -0.00000 0.00009 0.00009 1.85406 A18 1.92480 -0.00000 -0.00000 0.00001 0.00001 1.92481 A19 1.91805 0.00000 0.00001 -0.00008 -0.00007 1.91799 A20 1.90136 -0.00000 -0.00000 -0.00003 -0.00003 1.90133 A21 1.91807 -0.00000 0.00001 -0.00013 -0.00012 1.91795 A22 1.92543 -0.00000 -0.00002 0.00006 0.00004 1.92546 A23 1.86601 0.00000 -0.00001 0.00008 0.00008 1.86609 A24 1.91940 0.00000 0.00002 -0.00002 0.00000 1.91940 A25 1.90638 -0.00000 0.00001 0.00000 0.00001 1.90639 A26 1.92782 0.00000 -0.00002 0.00002 -0.00000 1.92782 A27 1.93839 -0.00000 0.00001 -0.00008 -0.00007 1.93831 A28 1.92828 0.00000 -0.00000 -0.00009 -0.00009 1.92819 A29 1.88523 -0.00000 0.00002 -0.00011 -0.00009 1.88514 A30 1.91051 -0.00000 -0.00001 0.00015 0.00014 1.91065 A31 1.90815 0.00000 -0.00002 0.00007 0.00006 1.90820 A32 1.89247 0.00000 0.00000 0.00006 0.00006 1.89253 A33 1.91399 -0.00000 0.00000 0.00001 0.00001 1.91400 A34 1.93145 -0.00000 0.00001 -0.00004 -0.00003 1.93142 A35 1.93000 -0.00000 -0.00002 0.00002 -0.00000 1.93000 A36 1.90150 0.00000 0.00000 -0.00003 -0.00002 1.90147 A37 1.89358 0.00000 0.00000 0.00002 0.00002 1.89360 A38 1.89262 0.00000 -0.00000 0.00003 0.00003 1.89265 A39 1.98376 0.00000 -0.00000 -0.00001 -0.00001 1.98375 A40 2.13780 -0.00000 -0.00002 0.00008 0.00005 2.13786 A41 2.16148 0.00000 0.00002 -0.00006 -0.00003 2.16144 A42 1.92862 -0.00000 0.00001 -0.00001 -0.00000 1.92862 A43 2.11514 -0.00000 -0.00000 -0.00005 -0.00005 2.11509 A44 2.23918 0.00000 -0.00001 0.00007 0.00006 2.23923 A45 1.98988 0.00000 -0.00001 0.00001 -0.00000 1.98987 A46 2.08302 -0.00000 0.00001 0.00003 0.00004 2.08307 A47 2.21022 0.00000 0.00000 -0.00004 -0.00004 2.21018 A48 2.11537 0.00000 0.00000 0.00004 0.00004 2.11541 A49 2.09193 -0.00000 -0.00000 -0.00001 -0.00002 2.09192 A50 2.07588 -0.00000 -0.00000 -0.00003 -0.00003 2.07586 A51 2.10804 -0.00000 0.00001 0.00001 0.00002 2.10806 A52 2.09622 0.00000 0.00001 0.00000 0.00002 2.09623 A53 2.07874 -0.00000 -0.00002 -0.00001 -0.00003 2.07871 A54 2.09142 0.00000 -0.00001 0.00001 0.00000 2.09142 A55 2.10213 -0.00000 0.00001 0.00000 0.00001 2.10214 A56 2.08960 -0.00000 -0.00000 -0.00001 -0.00001 2.08958 A57 2.09402 -0.00000 -0.00000 0.00006 0.00006 2.09408 A58 2.09750 -0.00000 0.00001 -0.00005 -0.00005 2.09746 A59 2.09166 0.00000 -0.00000 -0.00001 -0.00001 2.09165 A60 2.09290 0.00000 -0.00000 0.00001 0.00000 2.09291 A61 2.08973 -0.00000 -0.00001 0.00001 -0.00000 2.08973 A62 2.10055 -0.00000 0.00002 -0.00002 -0.00000 2.10055 A63 2.10640 0.00000 0.00001 0.00001 0.00001 2.10642 A64 2.08099 -0.00000 -0.00000 -0.00002 -0.00002 2.08098 A65 2.09578 0.00000 -0.00001 0.00001 0.00000 2.09578 A66 2.10508 -0.00000 -0.00000 0.00001 0.00001 2.10509 A67 2.13234 0.00000 -0.00000 -0.00004 -0.00004 2.13231 A68 2.04530 0.00000 0.00000 0.00003 0.00003 2.04533 A69 2.09118 0.00000 -0.00001 -0.00000 -0.00001 2.09117 A70 2.09001 0.00000 -0.00001 -0.00001 -0.00002 2.08999 A71 2.10194 -0.00000 0.00001 0.00002 0.00003 2.10197 A72 2.07174 0.00000 -0.00000 0.00002 0.00001 2.07175 A73 2.07411 0.00000 0.00001 -0.00001 -0.00000 2.07410 A74 2.13734 -0.00000 -0.00000 -0.00001 -0.00001 2.13733 A75 2.06441 -0.00000 0.00001 -0.00000 0.00000 2.06441 A76 2.09257 -0.00000 0.00000 0.00001 0.00001 2.09258 A77 2.12621 0.00000 -0.00001 -0.00001 -0.00001 2.12619 A78 2.07805 0.00000 -0.00000 0.00001 0.00001 2.07806 A79 2.12719 0.00000 -0.00000 -0.00002 -0.00002 2.12717 A80 2.07795 -0.00000 0.00000 0.00000 0.00001 2.07796 A81 2.07980 0.00000 -0.00000 -0.00000 -0.00001 2.07979 A82 2.05327 -0.00000 0.00000 0.00003 0.00003 2.05330 A83 2.15009 0.00000 0.00000 -0.00003 -0.00002 2.15007 A84 3.13951 -0.00000 0.00003 0.00002 0.00006 3.13956 A85 3.14454 -0.00000 -0.00002 0.00001 -0.00002 3.14452 D1 -0.00088 0.00000 0.00003 -0.00008 -0.00005 -0.00094 D2 3.12335 -0.00000 0.00003 0.00022 0.00025 3.12360 D3 0.00785 0.00000 -0.00001 0.00007 0.00007 0.00792 D4 -3.11156 -0.00000 0.00001 -0.00002 -0.00001 -3.11157 D5 1.15827 0.00000 0.00007 0.00050 0.00057 1.15884 D6 -0.96102 0.00000 0.00004 0.00058 0.00063 -0.96039 D7 -3.05787 -0.00000 0.00008 0.00048 0.00056 -3.05731 D8 0.00897 0.00000 0.00001 -0.00005 -0.00003 0.00894 D9 3.07335 -0.00000 -0.00008 -0.00011 -0.00019 3.07316 D10 -0.01111 -0.00000 -0.00002 0.00007 0.00005 -0.01106 D11 3.13155 -0.00000 0.00003 -0.00000 0.00003 3.13157 D12 -3.06601 -0.00000 0.00008 0.00015 0.00023 -3.06577 D13 0.07665 0.00000 0.00013 0.00007 0.00021 0.07686 D14 -1.59053 -0.00000 0.00003 0.00014 0.00017 -1.59036 D15 2.55318 0.00000 0.00004 0.00013 0.00017 2.55334 D16 0.50263 -0.00000 0.00005 0.00009 0.00014 0.50277 D17 1.45623 -0.00000 -0.00008 0.00006 -0.00002 1.45621 D18 -0.68325 0.00000 -0.00008 0.00004 -0.00003 -0.68328 D19 -2.73379 -0.00000 -0.00006 0.00001 -0.00006 -2.73385 D20 -0.00429 0.00000 -0.00001 0.00001 0.00000 -0.00429 D21 3.13072 0.00000 -0.00003 0.00016 0.00012 3.13085 D22 -0.00207 -0.00000 -0.00000 0.00003 0.00003 -0.00205 D23 -3.13698 -0.00000 0.00002 -0.00012 -0.00010 -3.13708 D24 0.00780 0.00000 0.00001 -0.00006 -0.00004 0.00776 D25 -3.13491 0.00000 -0.00003 0.00002 -0.00002 -3.13493 D26 -0.00635 -0.00000 -0.00005 0.00007 0.00002 -0.00633 D27 -3.13031 -0.00000 -0.00004 -0.00024 -0.00028 -3.13059 D28 0.01276 0.00000 0.00005 -0.00002 0.00003 0.01280 D29 -3.13991 0.00000 0.00012 -0.00016 -0.00004 -3.13995 D30 0.88827 0.00000 -0.00010 0.00018 0.00008 0.88835 D31 3.01116 -0.00000 -0.00010 0.00015 0.00005 3.01120 D32 -1.15370 0.00000 -0.00010 0.00016 0.00005 -1.15365 D33 3.01983 0.00000 -0.00011 0.00021 0.00009 3.01993 D34 -1.14047 -0.00000 -0.00012 0.00018 0.00006 -1.14040 D35 0.97786 0.00000 -0.00012 0.00019 0.00007 0.97793 D36 -1.16694 0.00000 -0.00011 0.00013 0.00002 -1.16692 D37 0.95595 -0.00000 -0.00011 0.00010 -0.00001 0.95594 D38 3.07428 0.00000 -0.00011 0.00011 -0.00001 3.07427 D39 -1.01744 0.00000 0.00003 -0.00005 -0.00002 -1.01746 D40 1.10610 -0.00000 0.00002 0.00003 0.00004 1.10614 D41 -3.10976 -0.00000 0.00003 -0.00002 0.00001 -3.10976 D42 -3.13593 0.00000 0.00001 0.00009 0.00010 -3.13583 D43 -1.01240 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-0.00018 -1.11564 D62 0.98207 -0.00000 0.00004 -0.00022 -0.00017 0.98190 D63 2.39217 0.00000 0.00000 -0.00133 -0.00133 2.39085 D64 -0.76857 0.00000 -0.00000 -0.00099 -0.00100 -0.76956 D65 -1.75110 -0.00000 0.00001 -0.00139 -0.00138 -1.75248 D66 1.37134 -0.00000 -0.00000 -0.00105 -0.00105 1.37029 D67 0.32927 0.00000 -0.00002 -0.00118 -0.00120 0.32807 D68 -2.83147 -0.00000 -0.00003 -0.00084 -0.00087 -2.83234 D69 -0.01315 -0.00000 -0.00002 -0.00005 -0.00007 -0.01322 D70 3.14048 -0.00000 -0.00010 0.00011 0.00001 3.14049 D71 3.10426 0.00000 -0.00004 0.00005 0.00001 3.10427 D72 -0.02530 0.00000 -0.00011 0.00020 0.00009 -0.02521 D73 2.85365 -0.00000 0.00016 0.00071 0.00086 2.85451 D74 -0.28892 0.00000 0.00024 0.00066 0.00089 -0.28803 D75 -0.30056 0.00000 0.00024 0.00054 0.00078 -0.29978 D76 2.84006 0.00000 0.00032 0.00049 0.00081 2.84087 D77 3.12810 0.00000 0.00011 -0.00007 0.00004 3.12814 D78 -0.03434 0.00000 0.00008 0.00004 0.00011 -0.03422 D79 -0.01253 0.00000 0.00003 -0.00002 0.00001 -0.01252 D80 3.10822 -0.00000 0.00000 0.00008 0.00008 3.10830 D81 -3.13128 -0.00000 -0.00008 0.00008 -0.00001 -3.13129 D82 0.00515 -0.00000 -0.00008 -0.00001 -0.00009 0.00506 D83 0.00936 -0.00000 -0.00001 0.00003 0.00002 0.00938 D84 -3.13739 0.00000 -0.00000 -0.00006 -0.00006 -3.13745 D85 0.00666 -0.00000 -0.00002 -0.00001 -0.00003 0.00664 D86 3.13845 0.00000 -0.00001 0.00011 0.00010 3.13854 D87 -3.11429 0.00000 0.00001 -0.00011 -0.00010 -3.11439 D88 0.01749 0.00000 0.00002 0.00001 0.00002 0.01752 D89 3.14112 0.00000 -0.00003 0.00012 0.00009 3.14120 D90 0.00251 -0.00000 -0.00001 0.00002 0.00001 0.00252 D91 0.00926 -0.00000 -0.00005 0.00001 -0.00004 0.00923 D92 -3.12935 -0.00000 -0.00002 -0.00009 -0.00011 -3.12946 D93 3.13895 -0.00000 0.00005 -0.00011 -0.00006 3.13890 D94 -0.00105 -0.00000 0.00001 -0.00008 -0.00006 -0.00112 D95 -0.00563 0.00000 0.00003 -0.00001 0.00002 -0.00561 D96 3.13755 -0.00000 -0.00001 0.00002 0.00001 3.13756 D97 -0.00038 -0.00000 -0.00002 -0.00001 -0.00004 -0.00042 D98 -3.13677 -0.00000 -0.00003 0.00007 0.00004 -3.13673 D99 3.13961 0.00000 0.00002 -0.00005 -0.00003 3.13958 D100 0.00323 -0.00000 0.00002 0.00004 0.00005 0.00328 D101 -3.11103 -0.00000 0.00001 -0.00019 -0.00018 -3.11121 D102 0.01925 -0.00000 0.00000 -0.00010 -0.00010 0.01915 D103 -0.00132 -0.00000 0.00003 -0.00007 -0.00004 -0.00136 D104 3.12895 -0.00000 0.00002 0.00002 0.00004 3.12899 D105 -0.02425 0.00000 -0.00005 0.00030 0.00026 -0.02400 D106 3.10847 0.00000 0.00002 0.00012 0.00014 3.10860 D107 -3.13343 0.00000 -0.00007 0.00019 0.00012 -3.13331 D108 -0.00071 0.00000 -0.00001 0.00001 -0.00000 -0.00071 D109 -3.14079 0.00000 -0.00003 0.00006 0.00003 -3.14076 D110 0.00246 0.00000 -0.00004 0.00012 0.00008 0.00254 D111 0.01220 -0.00000 -0.00002 -0.00003 -0.00005 0.01215 D112 -3.12773 -0.00000 -0.00003 0.00003 -0.00000 -3.12773 D113 -3.14142 0.00000 0.00001 -0.00003 -0.00002 -3.14144 D114 -0.00177 -0.00000 0.00002 0.00003 0.00005 -0.00172 D115 -0.00149 0.00000 0.00002 -0.00009 -0.00007 -0.00156 D116 3.13816 -0.00000 0.00002 -0.00003 -0.00000 3.13816 D117 -0.00055 -0.00000 0.00001 0.00002 0.00003 -0.00052 D118 3.14123 -0.00000 0.00001 0.00004 0.00005 3.14128 D119 -3.14016 0.00000 0.00000 -0.00004 -0.00004 -3.14020 D120 0.00162 -0.00000 -0.00000 -0.00002 -0.00002 0.00160 D121 3.13450 -0.00000 0.00005 -0.00016 -0.00011 3.13439 D122 0.00166 -0.00000 -0.00001 0.00002 0.00001 0.00167 D123 -0.00727 -0.00000 0.00005 -0.00018 -0.00013 -0.00740 D124 -3.14012 0.00000 -0.00001 -0.00000 -0.00001 -3.14013 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.004501 0.000006 NO RMS Displacement 0.000722 0.000004 NO Predicted change in Energy=-1.161819D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003230 7.878071 6.631603 2 9 0 -2.036865 10.799026 2.859909 3 9 0 2.342086 9.516680 -0.057631 4 8 0 1.068737 8.394603 4.422818 5 7 0 1.131915 11.116727 5.112548 6 7 0 2.111150 10.810624 5.992457 7 7 0 2.805581 12.410851 4.556551 8 7 0 -0.505498 7.375127 6.474994 9 7 0 3.789548 4.380726 12.017305 10 6 0 3.087445 11.612695 5.619814 11 6 0 1.570907 12.065490 4.262909 12 6 0 -0.112907 10.387183 5.120396 13 6 0 -0.073804 9.166522 4.164632 14 6 0 -1.363014 8.304765 4.347067 15 6 0 -1.346311 7.084793 3.418089 16 6 0 -1.492292 7.846542 5.774536 17 6 0 -2.215227 7.207898 8.007135 18 6 0 -0.889947 7.013510 7.750838 19 6 0 3.002960 4.830371 11.298397 20 6 0 0.112486 6.461178 8.677502 21 6 0 -0.129228 6.399205 10.053125 22 6 0 0.812261 5.864033 10.914044 23 6 0 2.024075 5.385589 10.408481 24 6 0 2.279978 5.452799 9.037126 25 6 0 1.330281 5.986680 8.182916 26 6 0 0.038890 9.658167 2.727413 27 6 0 1.155123 9.346328 1.957285 28 6 0 1.257166 9.831847 0.665051 29 6 0 0.283168 10.631009 0.092886 30 6 0 -0.835654 10.950465 0.851837 31 6 0 -0.934529 10.461667 2.140427 32 1 0 4.036724 11.628707 6.135608 33 1 0 0.961463 12.462688 3.463808 34 1 0 0.964570 8.014445 5.313184 35 1 0 -2.224702 8.930999 4.105998 36 1 0 -2.763024 6.977591 8.907905 37 1 0 -1.054719 6.790229 10.460868 38 1 0 0.620305 5.821283 11.979927 39 1 0 3.221976 5.084637 8.647398 40 1 0 1.524065 6.035958 7.118602 41 1 0 1.942110 8.734693 2.376281 42 1 0 0.407115 10.990773 -0.921058 43 1 0 -1.632952 11.571751 0.462141 44 1 0 -0.928616 11.056559 4.845478 45 1 0 -0.262089 10.050515 6.145784 46 1 0 -0.448519 6.493873 3.604321 47 1 0 -2.224705 6.458552 3.588551 48 1 0 -1.343613 7.398584 2.372706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867393 0.000000 3 F 8.717986 5.415871 0.000000 4 O 4.661164 4.227138 4.791127 0.000000 5 N 5.467709 3.900831 5.545756 2.808857 0.000000 6 N 5.930030 5.197982 6.191218 3.063911 1.351606 7 N 7.654686 5.378276 5.466418 4.377758 2.187475 8 N 2.552674 5.209319 7.441113 2.780103 4.305456 9 N 9.347677 12.609503 13.201411 9.010564 10.005618 10 C 7.215779 5.876878 6.097723 3.982977 2.080241 11 C 6.638367 4.072881 5.075254 3.708524 1.347127 12 C 4.115016 2.996837 5.796268 2.419353 1.442871 13 C 4.040741 2.867225 4.877154 1.402826 2.481049 14 C 2.844553 2.981116 5.881995 2.434588 3.836373 15 C 3.701532 3.818895 5.621297 2.925327 5.026856 16 C 1.737381 4.184348 7.176766 2.947266 4.244855 17 C 1.721096 6.278690 9.546728 5.004000 5.904315 18 C 2.542857 6.290210 8.813857 4.101168 5.280614 19 C 8.194008 11.499250 12.302748 7.982390 9.015753 20 C 3.987603 7.568423 9.518916 4.770208 5.951661 21 C 4.706777 8.645222 10.865240 6.092380 6.946567 22 C 6.078950 9.866143 11.664470 6.971771 7.832645 23 C 6.763954 10.137923 11.256400 6.767200 7.854222 24 C 6.291326 9.239875 9.961606 5.604744 6.985731 25 C 4.976269 7.926585 9.021710 4.472677 5.981964 26 C 5.259842 2.372315 3.616793 2.351930 3.001828 27 C 6.426269 3.621306 2.344735 2.644257 3.618085 28 C 7.587355 4.074737 1.341137 4.027653 4.631073 29 C 7.818817 3.614858 2.345959 4.936288 5.114030 30 C 6.895193 2.344823 3.602902 4.786548 4.696023 31 C 5.578992 1.358900 4.057174 3.673573 3.678695 32 H 7.992136 6.950328 6.759339 4.711902 3.121969 33 H 6.839037 3.481729 4.794331 4.180972 2.135184 34 H 4.183332 4.772952 5.744555 0.973716 3.113264 35 H 2.844898 2.253341 6.207606 3.351840 4.130064 36 H 2.459699 7.190892 10.624968 6.066821 6.834305 37 H 4.432084 8.649256 11.384666 6.598570 7.218343 38 H 6.779746 10.724420 12.709181 7.995809 8.687022 39 H 7.114766 9.685282 9.807892 5.782680 7.297234 40 H 4.911920 7.314610 8.017662 3.610787 5.476518 41 H 6.580118 4.508615 2.587549 2.250945 3.717211 42 H 8.852234 4.506165 2.581194 5.977863 6.078290 43 H 7.320054 2.551380 4.504930 5.751552 5.429348 44 H 4.194884 2.288454 6.091731 3.354709 2.078638 45 H 3.531202 3.808815 6.749004 2.735279 2.036573 46 H 4.196068 4.648800 5.507698 2.566082 5.113052 47 H 3.446926 4.405215 6.595632 3.910378 5.940375 48 H 4.595916 3.504422 4.896656 3.318802 5.240187 6 7 8 9 10 6 N 0.000000 7 N 2.259377 0.000000 8 N 4.345380 6.324728 0.000000 9 N 8.969917 11.005178 7.624374 0.000000 10 C 1.317321 1.359054 5.621171 9.681024 0.000000 11 C 2.204061 1.315264 5.586079 11.140405 2.084731 12 C 2.426154 3.595932 3.325890 9.943542 3.463171 13 C 3.289079 4.355472 2.955204 9.974659 4.253801 14 C 4.588731 5.854999 2.475406 10.038901 5.689365 15 C 5.697651 6.848445 3.183697 10.374756 6.708777 16 C 4.670981 6.386557 1.298705 8.881547 5.931428 17 C 5.979640 8.011602 2.301868 7.754463 7.295195 18 C 5.149423 7.279539 1.380705 6.857986 6.443091 19 C 8.044361 10.146680 6.484619 1.156603 8.846093 20 C 5.488334 7.722280 2.463382 5.385476 6.688645 21 C 6.400698 8.658251 3.727872 4.825875 7.561859 22 C 7.097739 9.340871 4.870838 3.504514 8.139561 23 C 6.995703 9.176608 5.082256 2.591324 7.927101 24 C 6.164804 8.292545 4.244849 3.508506 7.090441 25 C 5.355213 7.523098 2.866159 4.830075 6.427221 26 C 4.035211 4.310173 4.421877 11.323468 4.634636 27 C 4.397814 4.344134 5.201249 11.523949 4.720637 28 C 5.483480 4.918600 6.549649 12.845286 5.574139 29 C 6.178893 5.427220 7.207917 13.912315 6.274920 30 C 5.926988 5.395946 6.671727 13.755786 6.209901 31 C 4.923014 4.860596 5.338470 12.523876 5.441257 32 H 2.097042 2.149624 6.232167 9.337488 1.080476 33 H 3.231897 2.144188 6.091182 12.102830 3.144940 34 H 3.097527 4.825992 1.979806 8.132014 4.189037 35 H 5.088352 6.133198 3.314897 10.930003 6.140199 36 H 6.851974 8.914256 3.342680 7.703783 8.156208 37 H 6.793600 9.019660 4.065826 5.629843 7.990588 38 H 7.935108 10.163874 5.829764 3.481481 8.948646 39 H 6.408555 8.401299 4.884644 3.489112 7.197215 40 H 4.940679 6.988967 2.515300 5.645308 5.982518 41 H 4.173103 4.360424 4.963734 10.738687 4.484997 42 H 7.122702 6.146012 8.282955 14.917601 7.096053 43 H 6.721756 6.096627 7.418706 14.650466 6.991811 44 H 3.258255 3.982689 4.048122 10.874876 4.127667 45 H 2.496706 4.184190 2.706534 9.112466 3.733153 46 H 5.557827 6.819571 3.003434 9.654269 6.539694 47 H 6.596888 7.853067 3.482432 10.560895 7.675296 48 H 6.056402 6.863513 4.187094 11.334686 6.923635 11 12 13 14 15 11 C 0.000000 12 C 2.527296 0.000000 13 C 3.334479 1.550815 0.000000 14 C 4.770537 2.548974 1.561400 0.000000 15 C 5.833628 3.914704 2.551508 1.533496 0.000000 16 C 5.428418 2.964027 2.519175 1.504775 2.480809 17 C 7.207651 4.781304 4.815260 3.914777 4.672206 18 C 6.613921 4.347952 4.261740 3.671074 4.357300 19 C 10.192929 8.874372 8.897151 8.913705 9.278892 20 C 7.281754 5.302577 5.264940 4.932401 5.493488 21 C 8.277913 6.343189 6.506572 6.141049 6.780489 22 C 9.125306 7.408184 7.566117 7.335815 7.895507 23 C 9.088151 7.585939 7.594880 7.532244 7.944330 24 C 8.186795 6.739052 6.563020 6.588001 6.883818 25 C 7.237146 5.552139 5.313140 5.228871 5.574367 26 C 3.240374 2.506167 1.523159 2.533834 3.003010 27 C 3.589237 3.563222 2.532780 3.624490 3.675005 28 C 4.246431 4.694209 3.802789 4.770174 4.680130 29 C 4.594029 5.048978 4.341804 5.120486 5.127165 30 C 4.320906 4.365804 3.838942 4.415255 4.667959 31 C 3.654365 3.092058 2.552577 3.115299 3.633905 32 H 3.126985 4.448761 5.181076 6.588219 7.550439 33 H 1.080625 2.864660 3.525287 4.844757 5.852322 34 H 4.228674 2.613046 1.929942 2.536792 3.129826 35 H 4.925069 2.758470 2.164548 1.092149 2.157142 36 H 8.139144 5.744011 5.875540 4.952036 5.670683 37 H 8.552016 6.507359 6.800849 6.306142 7.054965 38 H 9.972267 8.272738 8.529434 8.268118 8.875196 39 H 8.407263 7.188754 6.900663 7.062875 7.226033 40 H 6.671764 5.060204 4.591248 4.600447 4.799262 41 H 3.845954 3.805782 2.729209 3.872038 3.823774 42 H 5.420603 6.093760 5.424335 6.172612 6.095849 43 H 4.995431 5.041139 4.682361 5.083179 5.380760 44 H 2.757706 1.090425 2.183230 2.830104 4.241088 45 H 3.311377 1.089505 2.177581 2.737711 4.172692 46 H 5.962779 4.191537 2.756341 2.160394 1.090826 47 H 6.804350 4.715971 3.505901 2.174019 1.092159 48 H 5.817843 4.242188 2.819400 2.172474 1.091466 16 17 18 19 20 16 C 0.000000 17 C 2.432078 0.000000 18 C 2.227674 1.363760 0.000000 19 C 7.734185 6.611696 5.701403 0.000000 20 C 3.594685 2.534804 1.472634 4.228884 0.000000 21 C 4.717950 3.031741 2.501318 3.717868 1.398072 22 C 5.971252 4.407015 3.771563 2.452620 2.418344 23 C 6.316215 5.201823 4.266699 1.434724 2.794164 24 C 5.532135 4.934382 3.760157 2.454275 2.417473 25 C 4.150458 3.754051 2.484046 3.720367 1.397422 26 C 3.861536 6.241821 5.752543 10.274001 6.754978 27 C 4.881554 7.247954 6.571880 10.538726 7.387321 28 C 6.132519 8.535152 7.922215 11.879841 8.767616 29 C 6.571655 8.977472 8.550247 12.907678 9.545274 30 C 5.856490 8.191967 7.943474 12.701226 9.071588 31 C 4.511842 6.829748 6.585475 11.449180 7.735212 32 H 6.708588 7.882452 6.941260 8.598862 6.968804 33 H 5.715696 7.638455 7.176342 11.126579 7.995092 34 H 2.505436 4.244880 3.222307 7.079275 3.802279 35 H 2.120493 4.264744 4.329341 9.791537 5.697466 36 H 3.491109 1.079124 2.201933 6.600877 2.930584 37 H 4.823793 2.746276 2.724200 4.583368 2.156626 38 H 6.860875 5.074053 4.646230 2.668977 3.401963 39 H 6.172988 5.872083 4.629501 2.672156 3.400691 40 H 3.766051 4.018114 2.680072 4.594699 2.145585 41 H 4.912439 7.163872 6.314181 9.796596 6.944190 42 H 7.637075 10.044872 9.628228 13.928533 10.617740 43 H 6.489877 8.735513 8.628715 13.578009 9.831412 44 H 3.388966 5.144282 4.978841 9.790959 6.073371 45 H 2.551219 3.919164 3.491962 8.028690 4.408315 46 H 2.762066 4.797485 4.202200 8.595275 5.104210 47 H 2.690999 4.481685 4.406154 9.456277 5.599991 48 H 3.434417 5.704636 5.410952 10.254579 6.538304 21 22 23 24 25 21 C 0.000000 22 C 1.383472 0.000000 23 C 2.406328 1.397497 0.000000 24 C 2.780686 2.417877 1.396645 0.000000 25 C 2.407910 2.782526 2.407447 1.384423 0.000000 26 C 8.019673 9.056186 9.010810 7.906964 6.701494 27 C 8.710782 9.616001 9.373646 8.157758 7.076468 28 C 10.091633 10.999244 10.737402 9.503360 8.444463 29 C 10.829802 11.836447 11.702850 10.526184 9.386949 30 C 10.289641 11.394536 11.422581 10.340719 9.114558 31 C 8.931008 10.058125 10.143009 9.109680 7.852805 32 H 7.749180 8.152428 7.828456 7.046049 6.583978 33 H 9.020784 9.953418 9.972109 9.052011 8.021514 34 H 5.125665 6.001426 5.830565 4.707449 3.532837 35 H 6.794801 8.060951 8.387093 7.530341 6.158586 36 H 2.929665 4.248208 5.263318 5.270062 4.273483 37 H 1.084291 2.132798 3.384485 3.864708 3.394552 38 H 2.146708 1.083873 2.151707 3.398584 3.866357 39 H 3.864548 3.398804 2.151035 1.083878 2.146610 40 H 3.387736 3.865437 3.390618 2.142945 1.082933 41 H 8.287272 9.078031 8.702841 7.433158 6.453132 42 H 11.908100 12.904156 12.743276 11.547389 10.429550 43 H 11.000154 12.157278 12.270783 11.237569 9.979185 44 H 7.032038 8.174380 8.474980 7.698514 6.476479 45 H 5.349489 6.435617 6.720020 5.996745 4.816669 46 H 6.457397 7.444348 7.323838 6.167973 4.938107 47 H 6.795974 7.952325 8.106468 7.140776 5.828274 48 H 7.839792 8.941874 8.942436 7.831411 6.549941 26 27 28 29 30 26 C 0.000000 27 C 1.391516 0.000000 28 C 2.401603 1.384200 0.000000 29 C 2.819011 2.426251 1.383728 0.000000 30 C 2.439805 2.785403 2.380356 1.389180 0.000000 31 C 1.392017 2.375747 2.716052 2.388282 1.381726 32 H 5.610837 5.565183 6.393875 7.183249 7.219302 33 H 3.042821 3.466817 3.852507 3.895927 3.512669 34 H 3.200768 3.615561 4.999370 5.878965 5.636013 35 H 2.748294 4.026498 4.977454 5.028371 4.073974 36 H 7.296211 8.323095 9.604861 10.016552 9.186878 37 H 8.320299 9.150299 10.514480 11.137171 10.473253 38 H 10.033381 10.637919 12.021507 12.827660 12.339478 39 H 8.129910 8.197042 9.492858 10.610302 10.566129 40 H 5.882915 6.142790 7.491885 8.486166 8.306203 41 H 2.144374 1.081204 2.145042 3.400293 3.866465 42 H 3.901636 3.398319 2.140429 1.082994 2.165469 43 H 3.404161 3.867987 3.379529 2.166301 1.083301 44 H 2.716205 3.950763 4.873760 4.923073 3.996132 45 H 3.453952 4.477487 5.691606 6.105067 5.400441 46 H 3.319533 3.663454 4.763480 5.475531 5.252358 47 H 4.012849 4.735348 5.661219 5.993204 5.440253 48 H 2.672611 3.195303 3.949798 4.276980 3.897040 31 32 33 34 35 31 C 0.000000 32 H 6.483580 0.000000 33 H 3.057811 4.158277 0.000000 34 H 4.434170 4.814291 4.817372 0.000000 35 H 2.805523 7.113536 4.799676 3.531123 0.000000 36 H 7.828214 8.692243 8.578828 5.281292 5.211901 37 H 9.095253 8.248729 9.230419 5.663470 6.807065 38 H 10.989377 8.919313 10.805042 7.026659 8.931022 39 H 9.409020 7.056752 9.295976 4.979622 8.067535 40 H 7.100269 6.209555 7.414641 2.736235 5.613404 41 H 3.363498 5.186064 4.005288 3.178008 4.515836 42 H 3.384177 7.961002 4.658421 6.930733 6.036590 43 H 2.129959 8.021016 4.066297 6.552417 4.538880 44 H 2.769699 5.162014 2.731046 3.613498 2.597051 45 H 4.082169 4.579365 3.809023 2.518630 3.043993 46 H 4.257063 7.272643 6.134701 2.688712 3.057138 47 H 4.448207 8.510199 6.798300 3.945458 2.526014 48 H 3.098997 7.810339 5.670012 3.788589 2.475664 36 37 38 39 40 36 H 0.000000 37 H 2.316269 0.000000 38 H 4.713944 2.460102 0.000000 39 H 6.282624 4.948519 4.291514 0.000000 40 H 4.739980 4.288332 4.949277 2.474900 0.000000 41 H 8.239405 8.838691 10.122506 7.368030 5.472435 42 H 11.079888 12.220056 13.899801 11.591429 9.509674 43 H 9.680615 11.098281 13.069217 11.517439 9.215218 44 H 6.042048 7.053373 8.983742 8.206453 6.032344 45 H 4.829788 5.466047 7.259631 6.561762 4.500376 46 H 5.806799 6.889669 8.470273 6.394615 4.055976 47 H 5.371659 6.979084 8.883433 7.559492 5.166539 48 H 6.700806 8.116152 9.931946 8.097575 5.709979 41 42 43 44 45 41 H 0.000000 42 H 4.280017 0.000000 43 H 4.949131 2.532321 0.000000 44 H 4.441741 5.919582 4.469357 0.000000 45 H 4.560595 7.160459 6.041293 1.774029 0.000000 46 H 3.499209 6.436869 6.087777 4.752796 4.375327 47 H 4.900282 6.914049 6.022409 4.939775 4.826334 48 H 3.546995 5.178585 4.598836 4.434817 4.736934 46 47 48 46 H 0.000000 47 H 1.776607 0.000000 48 H 1.771037 1.771515 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338214 0.0735303 0.0655845 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1292250451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0881182678 Hartrees. 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-44707.chk" B after Tr= -0.001718 0.000302 -0.000104 Rot= 1.000000 -0.000005 -0.000020 0.000040 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827034 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000021341 -0.000012121 -0.000003603 2 9 -0.000022215 -0.000004536 0.000001039 3 9 -0.000007284 0.000001814 0.000005508 4 8 -0.000012982 -0.000009946 -0.000013916 5 7 0.000031620 0.000012317 0.000014328 6 7 0.000000869 -0.000005129 0.000001190 7 7 -0.000028233 -0.000000253 -0.000002801 8 7 0.000016930 0.000010027 -0.000016341 9 7 0.000004939 -0.000003790 0.000007049 10 6 -0.000004068 -0.000016132 0.000006309 11 6 -0.000005661 0.000008895 -0.000024253 12 6 -0.000028382 -0.000005595 0.000008672 13 6 0.000013591 0.000027063 0.000006410 14 6 0.000018969 0.000027180 0.000004135 15 6 -0.000000508 -0.000014891 0.000004627 16 6 -0.000023579 0.000006787 -0.000002297 17 6 0.000003004 0.000011949 -0.000019103 18 6 -0.000027255 -0.000018011 0.000026806 19 6 -0.000016179 0.000012113 -0.000010766 20 6 0.000004516 0.000006856 0.000003278 21 6 -0.000003308 0.000003020 -0.000011146 22 6 0.000011367 -0.000012768 0.000005219 23 6 0.000003002 -0.000005453 0.000006219 24 6 -0.000002916 0.000005071 -0.000004658 25 6 0.000003558 -0.000008840 -0.000004420 26 6 0.000003933 -0.000020770 0.000022990 27 6 -0.000006654 -0.000008520 0.000008152 28 6 0.000002557 0.000015018 -0.000010722 29 6 -0.000002276 -0.000008521 -0.000000087 30 6 0.000006144 0.000002470 -0.000017141 31 6 0.000021583 0.000000490 0.000002310 32 1 -0.000000907 0.000003057 0.000005072 33 1 0.000007987 -0.000002911 0.000007019 34 1 0.000006756 0.000001781 -0.000004551 35 1 -0.000004208 -0.000005685 0.000004547 36 1 -0.000000132 -0.000001951 0.000004460 37 1 -0.000004372 0.000003220 0.000002187 38 1 0.000000259 0.000003625 -0.000003506 39 1 0.000000468 -0.000000074 -0.000000869 40 1 0.000002374 0.000001426 0.000001895 41 1 0.000000351 0.000001940 -0.000001183 42 1 0.000001244 -0.000001974 0.000007615 43 1 -0.000000438 0.000003002 0.000000577 44 1 0.000012845 -0.000005495 0.000005653 45 1 0.000010539 0.000012253 -0.000015639 46 1 -0.000000897 0.000001482 -0.000001685 47 1 -0.000009085 -0.000008872 -0.000002826 48 1 0.000000793 -0.000000617 -0.000001751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031620 RMS 0.000010818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024695 RMS 0.000006136 Search for a local minimum. Step number 108 out of a maximum of 288 All quantities 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 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 DE= 4.19D-08 DEPred=-1.16D-09 R=-3.61D+01 Trust test=-3.61D+01 RLast= 3.68D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00024 0.00193 0.00258 0.00344 0.00367 Eigenvalues --- 0.00588 0.00782 0.01005 0.01498 0.01542 Eigenvalues --- 0.01665 0.01808 0.01864 0.01926 0.02071 Eigenvalues --- 0.02094 0.02146 0.02174 0.02179 0.02199 Eigenvalues --- 0.02206 0.02228 0.02239 0.02256 0.02295 Eigenvalues --- 0.02319 0.02384 0.02417 0.02558 0.02589 Eigenvalues --- 0.02809 0.03476 0.03782 0.04174 0.04693 Eigenvalues --- 0.04779 0.05177 0.05242 0.05449 0.05520 Eigenvalues --- 0.05600 0.05858 0.06268 0.06311 0.06821 Eigenvalues --- 0.07619 0.07969 0.08301 0.09403 0.11738 Eigenvalues --- 0.12297 0.13132 0.14569 0.14968 0.15335 Eigenvalues --- 0.15397 0.15559 0.15668 0.15864 0.15926 Eigenvalues --- 0.15966 0.16007 0.16041 0.16420 0.17827 Eigenvalues --- 0.18083 0.18839 0.19378 0.19914 0.20853 Eigenvalues --- 0.21740 0.22012 0.22273 0.22497 0.22797 Eigenvalues --- 0.23123 0.23303 0.23521 0.23849 0.24368 Eigenvalues --- 0.24867 0.25072 0.25328 0.25975 0.26533 Eigenvalues --- 0.27382 0.27787 0.29212 0.29767 0.30718 Eigenvalues --- 0.31426 0.32304 0.33181 0.34320 0.34557 Eigenvalues --- 0.34587 0.34849 0.34995 0.35290 0.35494 Eigenvalues --- 0.35557 0.35603 0.35621 0.35713 0.35881 Eigenvalues --- 0.35950 0.36193 0.36591 0.37176 0.37646 Eigenvalues --- 0.38081 0.38558 0.39648 0.41466 0.42189 Eigenvalues --- 0.42852 0.43069 0.43788 0.44343 0.45018 Eigenvalues --- 0.45742 0.46203 0.46873 0.47353 0.47702 Eigenvalues --- 0.48174 0.48740 0.49982 0.50381 0.50797 Eigenvalues --- 0.51373 0.52636 0.53485 0.55974 0.56441 Eigenvalues --- 0.63740 0.64254 1.28885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-8.45087523D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. 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=T Rises=F RFO-DIIS coefs: 0.01236 0.89357 -0.01732 0.11139 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00073197 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28317 -0.00002 -0.00006 0.00000 -0.00006 3.28311 R2 3.25240 -0.00001 -0.00003 -0.00000 -0.00004 3.25236 R3 2.56795 0.00002 0.00004 0.00000 0.00004 2.56799 R4 2.53438 -0.00001 -0.00002 0.00000 -0.00002 2.53436 R5 2.65096 -0.00000 -0.00000 -0.00000 -0.00001 2.65095 R6 1.84006 -0.00001 -0.00001 -0.00000 -0.00001 1.84004 R7 2.55417 -0.00000 -0.00002 -0.00000 -0.00002 2.55414 R8 2.54570 -0.00000 0.00000 -0.00000 -0.00000 2.54570 R9 2.72663 0.00000 0.00003 -0.00000 0.00003 2.72666 R10 2.48938 -0.00001 -0.00001 -0.00000 -0.00001 2.48936 R11 2.56824 0.00001 0.00002 0.00001 0.00003 2.56827 R12 2.48549 -0.00002 -0.00003 0.00000 -0.00003 2.48546 R13 2.45420 -0.00000 0.00001 -0.00000 0.00001 2.45421 R14 2.60915 0.00002 0.00006 -0.00000 0.00006 2.60921 R15 2.18566 0.00001 0.00001 -0.00000 0.00001 2.18567 R16 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04209 -0.00001 -0.00003 -0.00000 -0.00003 2.04206 R18 2.93062 0.00000 -0.00003 0.00000 -0.00003 2.93058 R19 2.06060 -0.00001 -0.00003 0.00000 -0.00003 2.06057 R20 2.05887 -0.00002 -0.00006 0.00000 -0.00006 2.05881 R21 2.95062 -0.00000 -0.00005 0.00000 -0.00004 2.95057 R22 2.87835 -0.00002 -0.00007 0.00000 -0.00007 2.87829 R23 2.89789 0.00002 0.00009 -0.00001 0.00009 2.89797 R24 2.84361 -0.00002 -0.00002 0.00000 -0.00002 2.84359 R25 2.06386 -0.00000 -0.00001 0.00000 -0.00001 2.06386 R26 2.06136 -0.00000 -0.00000 0.00000 -0.00000 2.06136 R27 2.06388 0.00001 0.00003 -0.00000 0.00003 2.06391 R28 2.06257 0.00000 0.00001 0.00000 0.00001 2.06258 R29 2.57713 -0.00001 -0.00003 0.00000 -0.00003 2.57710 R30 2.03925 0.00000 0.00001 0.00000 0.00001 2.03926 R31 2.78287 -0.00000 -0.00002 0.00000 -0.00002 2.78286 R32 2.71124 -0.00001 -0.00003 0.00000 -0.00003 2.71120 R33 2.64197 -0.00001 -0.00003 0.00000 -0.00003 2.64195 R34 2.64074 0.00001 0.00002 0.00000 0.00002 2.64076 R35 2.61438 0.00001 0.00003 -0.00000 0.00002 2.61441 R36 2.04901 0.00001 0.00002 0.00000 0.00002 2.04903 R37 2.64089 -0.00001 -0.00002 -0.00000 -0.00002 2.64086 R38 2.04822 -0.00000 -0.00001 -0.00000 -0.00001 2.04821 R39 2.63928 0.00000 0.00002 -0.00000 0.00002 2.63929 R40 2.61618 -0.00000 -0.00002 0.00000 -0.00002 2.61617 R41 2.04823 0.00000 0.00000 -0.00000 0.00000 2.04824 R42 2.04645 -0.00000 -0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 -0.00001 -0.00001 -0.00000 -0.00001 2.62958 R44 2.63053 0.00001 0.00001 0.00000 0.00001 2.63054 R45 2.61576 0.00001 0.00001 -0.00000 0.00001 2.61577 R46 2.04318 -0.00000 -0.00001 -0.00000 -0.00001 2.04317 R47 2.61487 -0.00001 -0.00003 0.00000 -0.00002 2.61484 R48 2.62517 -0.00001 -0.00002 0.00000 -0.00002 2.62515 R49 2.04656 -0.00001 -0.00002 0.00000 -0.00002 2.04654 R50 2.61108 0.00001 0.00003 -0.00000 0.00002 2.61111 R51 2.04714 0.00000 0.00000 -0.00000 0.00000 2.04715 A1 1.55982 0.00000 0.00002 0.00000 0.00002 1.55983 A2 1.87129 0.00001 0.00000 -0.00000 -0.00000 1.87129 A3 1.91134 0.00002 0.00004 0.00001 0.00005 1.91139 A4 2.10250 -0.00001 -0.00002 0.00000 -0.00002 2.10248 A5 2.26617 -0.00001 -0.00001 -0.00001 -0.00002 2.26615 A6 1.78738 -0.00001 -0.00002 -0.00000 -0.00002 1.78736 A7 1.78764 0.00001 0.00003 0.00000 0.00003 1.78767 A8 1.96264 -0.00001 -0.00004 -0.00000 -0.00004 1.96260 A9 2.00996 -0.00000 -0.00001 -0.00000 -0.00001 2.00995 A10 2.12364 -0.00000 0.00000 0.00000 0.00001 2.12365 A11 2.14956 0.00000 0.00001 -0.00000 0.00001 2.14956 A12 1.92840 -0.00001 -0.00004 -0.00001 -0.00004 1.92835 A13 2.14299 0.00001 0.00003 0.00000 0.00004 2.14303 A14 2.21180 0.00000 0.00001 0.00000 0.00001 2.21180 A15 1.95290 0.00001 0.00002 -0.00000 0.00001 1.95291 A16 1.91095 -0.00000 -0.00002 0.00000 -0.00002 1.91093 A17 1.85406 -0.00001 -0.00009 0.00001 -0.00008 1.85398 A18 1.92481 0.00000 -0.00001 -0.00001 -0.00001 1.92479 A19 1.91799 0.00001 0.00007 0.00000 0.00007 1.91806 A20 1.90133 0.00000 0.00003 -0.00000 0.00003 1.90135 A21 1.91795 0.00001 0.00012 -0.00000 0.00012 1.91807 A22 1.92546 0.00000 -0.00004 -0.00000 -0.00004 1.92542 A23 1.86609 -0.00001 -0.00007 0.00000 -0.00007 1.86601 A24 1.91940 -0.00000 0.00000 -0.00000 0.00000 1.91940 A25 1.90639 0.00001 -0.00001 -0.00000 -0.00001 1.90637 A26 1.92782 -0.00000 0.00000 0.00001 0.00001 1.92782 A27 1.93831 0.00001 0.00007 -0.00001 0.00007 1.93838 A28 1.92819 0.00000 0.00009 0.00000 0.00009 1.92828 A29 1.88514 0.00000 0.00009 0.00000 0.00010 1.88523 A30 1.91065 -0.00001 -0.00014 -0.00001 -0.00015 1.91050 A31 1.90820 -0.00000 -0.00006 0.00001 -0.00005 1.90815 A32 1.89253 0.00000 -0.00006 0.00001 -0.00005 1.89248 A33 1.91400 -0.00000 -0.00001 -0.00000 -0.00001 1.91398 A34 1.93142 0.00001 0.00003 -0.00000 0.00003 1.93145 A35 1.93000 -0.00000 0.00000 0.00000 0.00000 1.93000 A36 1.90147 -0.00000 0.00002 -0.00000 0.00002 1.90149 A37 1.89360 -0.00000 -0.00002 -0.00000 -0.00002 1.89358 A38 1.89265 -0.00000 -0.00003 0.00000 -0.00002 1.89263 A39 1.98375 0.00000 0.00001 0.00000 0.00001 1.98376 A40 2.13786 0.00000 -0.00005 -0.00000 -0.00006 2.13780 A41 2.16144 -0.00000 0.00004 0.00000 0.00004 2.16148 A42 1.92862 0.00000 0.00000 -0.00000 0.00000 1.92862 A43 2.11509 0.00000 0.00005 -0.00000 0.00005 2.11514 A44 2.23923 -0.00000 -0.00006 0.00000 -0.00005 2.23918 A45 1.98987 -0.00000 0.00000 0.00000 0.00000 1.98988 A46 2.08307 -0.00001 -0.00004 -0.00000 -0.00005 2.08302 A47 2.21018 0.00001 0.00004 0.00000 0.00005 2.21023 A48 2.11541 -0.00000 -0.00004 0.00000 -0.00004 2.11537 A49 2.09192 0.00000 0.00002 -0.00000 0.00001 2.09193 A50 2.07586 0.00000 0.00003 -0.00000 0.00003 2.07588 A51 2.10806 -0.00000 -0.00002 -0.00000 -0.00002 2.10804 A52 2.09623 0.00000 -0.00001 0.00000 -0.00001 2.09622 A53 2.07871 0.00000 0.00003 -0.00000 0.00003 2.07874 A54 2.09142 0.00000 -0.00000 0.00000 0.00000 2.09142 A55 2.10214 -0.00000 -0.00001 -0.00000 -0.00001 2.10213 A56 2.08958 0.00000 0.00001 -0.00000 0.00001 2.08959 A57 2.09408 -0.00001 -0.00006 -0.00000 -0.00006 2.09402 A58 2.09746 0.00001 0.00005 0.00000 0.00005 2.09750 A59 2.09165 0.00000 0.00001 0.00000 0.00001 2.09166 A60 2.09291 -0.00000 -0.00000 0.00000 -0.00000 2.09290 A61 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A62 2.10055 -0.00000 0.00000 -0.00000 0.00000 2.10055 A63 2.10642 -0.00000 -0.00001 -0.00000 -0.00001 2.10640 A64 2.08098 0.00000 0.00002 0.00000 0.00002 2.08099 A65 2.09578 -0.00000 -0.00000 -0.00000 -0.00000 2.09578 A66 2.10509 -0.00001 -0.00001 -0.00000 -0.00001 2.10508 A67 2.13231 0.00001 0.00004 0.00000 0.00004 2.13234 A68 2.04533 -0.00000 -0.00003 -0.00000 -0.00003 2.04530 A69 2.09117 0.00000 0.00001 0.00000 0.00001 2.09118 A70 2.08999 0.00000 0.00002 0.00000 0.00002 2.09001 A71 2.10197 -0.00000 -0.00003 -0.00000 -0.00003 2.10194 A72 2.07175 -0.00000 -0.00001 0.00000 -0.00001 2.07174 A73 2.07410 -0.00000 0.00000 -0.00000 0.00000 2.07411 A74 2.13733 0.00000 0.00001 0.00000 0.00001 2.13734 A75 2.06441 0.00000 -0.00000 -0.00000 -0.00000 2.06441 A76 2.09258 -0.00000 -0.00001 -0.00000 -0.00001 2.09257 A77 2.12619 0.00000 0.00001 0.00000 0.00002 2.12621 A78 2.07806 -0.00000 -0.00001 -0.00000 -0.00001 2.07805 A79 2.12717 0.00000 0.00002 0.00000 0.00002 2.12719 A80 2.07796 0.00000 -0.00001 -0.00000 -0.00001 2.07795 A81 2.07979 0.00001 0.00001 0.00000 0.00001 2.07980 A82 2.05330 -0.00001 -0.00003 -0.00000 -0.00003 2.05327 A83 2.15007 0.00000 0.00002 0.00000 0.00002 2.15009 A84 3.13956 -0.00000 -0.00006 -0.00001 -0.00006 3.13950 A85 3.14452 0.00000 0.00001 -0.00000 0.00001 3.14453 D1 -0.00094 0.00000 0.00005 0.00000 0.00005 -0.00088 D2 3.12360 -0.00000 -0.00025 -0.00002 -0.00026 3.12333 D3 0.00792 -0.00000 -0.00007 0.00000 -0.00006 0.00786 D4 -3.11157 -0.00000 0.00001 -0.00002 -0.00001 -3.11157 D5 1.15884 -0.00000 -0.00056 0.00000 -0.00056 1.15828 D6 -0.96039 -0.00001 -0.00062 0.00000 -0.00061 -0.96100 D7 -3.05731 0.00000 -0.00055 -0.00000 -0.00056 -3.05786 D8 0.00894 0.00000 0.00003 -0.00000 0.00003 0.00897 D9 3.07316 0.00000 0.00018 0.00001 0.00019 3.07335 D10 -0.01106 -0.00000 -0.00005 -0.00000 -0.00005 -0.01112 D11 3.13157 -0.00000 -0.00002 -0.00000 -0.00002 3.13155 D12 -3.06577 -0.00001 -0.00022 -0.00001 -0.00023 -3.06601 D13 0.07686 -0.00000 -0.00019 -0.00001 -0.00020 0.07666 D14 -1.59036 -0.00000 -0.00017 0.00001 -0.00016 -1.59051 D15 2.55334 -0.00000 -0.00016 0.00002 -0.00014 2.55320 D16 0.50277 0.00000 -0.00013 0.00002 -0.00012 0.50265 D17 1.45621 -0.00000 0.00002 0.00002 0.00004 1.45625 D18 -0.68328 -0.00000 0.00003 0.00003 0.00006 -0.68322 D19 -2.73385 0.00000 0.00006 0.00002 0.00008 -2.73377 D20 -0.00429 -0.00000 -0.00000 0.00000 0.00000 -0.00429 D21 3.13085 -0.00001 -0.00012 0.00001 -0.00011 3.13073 D22 -0.00205 -0.00000 -0.00003 -0.00001 -0.00003 -0.00208 D23 -3.13708 0.00000 0.00009 -0.00001 0.00008 -3.13699 D24 0.00776 0.00000 0.00005 0.00000 0.00005 0.00781 D25 -3.13493 -0.00000 0.00002 0.00000 0.00002 -3.13491 D26 -0.00633 -0.00000 -0.00003 -0.00000 -0.00003 -0.00636 D27 -3.13059 0.00000 0.00028 0.00001 0.00029 -3.13030 D28 0.01280 -0.00000 -0.00003 0.00001 -0.00002 0.01278 D29 -3.13995 0.00000 0.00005 0.00001 0.00006 -3.13988 D30 0.88835 -0.00000 -0.00008 0.00002 -0.00006 0.88829 D31 3.01120 0.00000 -0.00005 0.00002 -0.00003 3.01117 D32 -1.15365 -0.00000 -0.00005 0.00002 -0.00003 -1.15368 D33 3.01993 -0.00000 -0.00010 0.00001 -0.00008 3.01984 D34 -1.14040 0.00000 -0.00006 0.00001 -0.00005 -1.14046 D35 0.97793 -0.00000 -0.00007 0.00002 -0.00005 0.97788 D36 -1.16692 0.00000 -0.00002 0.00001 -0.00001 -1.16693 D37 0.95594 0.00000 0.00001 0.00001 0.00002 0.95596 D38 3.07427 0.00000 0.00000 0.00001 0.00002 3.07429 D39 -1.01746 0.00001 0.00003 0.00001 0.00003 -1.01743 D40 1.10614 0.00001 -0.00004 -0.00001 -0.00005 1.10609 D41 -3.10976 0.00001 -0.00000 0.00000 -0.00000 -3.10976 D42 -3.13583 0.00000 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0.00000 0.00014 0.00000 0.00015 3.06954 D61 -1.11564 0.00001 0.00019 0.00000 0.00019 -1.11545 D62 0.98190 0.00001 0.00018 0.00001 0.00018 0.98208 D63 2.39085 0.00000 0.00132 0.00002 0.00134 2.39218 D64 -0.76956 -0.00000 0.00099 0.00000 0.00099 -0.76857 D65 -1.75248 0.00001 0.00137 0.00001 0.00138 -1.75110 D66 1.37029 0.00001 0.00104 -0.00001 0.00103 1.37133 D67 0.32807 0.00000 0.00119 0.00002 0.00120 0.32928 D68 -2.83234 -0.00000 0.00086 -0.00000 0.00085 -2.83148 D69 -0.01322 0.00000 0.00007 -0.00001 0.00006 -0.01316 D70 3.14049 0.00000 -0.00002 -0.00001 -0.00003 3.14046 D71 3.10427 0.00000 -0.00001 0.00001 0.00000 3.10428 D72 -0.02521 -0.00000 -0.00010 0.00001 -0.00009 -0.02529 D73 2.85451 -0.00000 -0.00084 0.00002 -0.00083 2.85368 D74 -0.28803 -0.00000 -0.00087 0.00002 -0.00085 -0.28887 D75 -0.29978 -0.00000 -0.00075 0.00002 -0.00073 -0.30051 D76 2.84087 -0.00000 -0.00078 0.00002 -0.00075 2.84012 D77 3.12814 -0.00000 -0.00003 0.00000 -0.00003 3.12811 D78 -0.03422 -0.00000 -0.00011 0.00000 -0.00010 -0.03433 D79 -0.01252 0.00000 -0.00001 0.00000 -0.00001 -0.01253 D80 3.10830 -0.00000 -0.00008 -0.00000 -0.00008 3.10822 D81 -3.13129 -0.00000 0.00000 -0.00000 -0.00000 -3.13129 D82 0.00506 0.00000 0.00008 -0.00000 0.00008 0.00515 D83 0.00938 -0.00000 -0.00002 -0.00000 -0.00002 0.00936 D84 -3.13745 0.00000 0.00006 0.00000 0.00006 -3.13739 D85 0.00664 0.00000 0.00003 -0.00000 0.00002 0.00666 D86 3.13854 -0.00000 -0.00010 0.00000 -0.00009 3.13845 D87 -3.11439 0.00000 0.00010 0.00000 0.00010 -3.11429 D88 0.01752 -0.00000 -0.00002 0.00000 -0.00002 0.01750 D89 3.14120 -0.00000 -0.00009 0.00000 -0.00009 3.14112 D90 0.00252 -0.00000 -0.00001 0.00000 -0.00001 0.00251 D91 0.00923 0.00000 0.00003 0.00000 0.00003 0.00926 D92 -3.12946 0.00000 0.00011 -0.00000 0.00011 -3.12935 D93 3.13890 0.00000 0.00006 -0.00000 0.00006 3.13895 D94 -0.00112 0.00000 0.00006 -0.00000 0.00006 -0.00106 D95 -0.00561 -0.00000 -0.00002 -0.00000 -0.00002 -0.00562 D96 3.13756 -0.00000 -0.00001 -0.00000 -0.00002 3.13755 D97 -0.00042 0.00000 0.00003 0.00000 0.00003 -0.00039 D98 -3.13673 -0.00000 -0.00005 -0.00000 -0.00005 -3.13678 D99 3.13958 0.00000 0.00003 0.00000 0.00003 3.13962 D100 0.00328 -0.00000 -0.00005 -0.00000 -0.00005 0.00323 D101 -3.11121 0.00000 0.00018 -0.00000 0.00017 -3.11103 D102 0.01915 -0.00000 0.00009 -0.00000 0.00009 0.01924 D103 -0.00136 0.00000 0.00004 -0.00001 0.00004 -0.00133 D104 3.12899 -0.00000 -0.00004 -0.00000 -0.00004 3.12895 D105 -0.02400 -0.00001 -0.00026 0.00001 -0.00025 -0.02425 D106 3.10860 -0.00000 -0.00013 0.00000 -0.00013 3.10847 D107 -3.13331 -0.00001 -0.00012 0.00001 -0.00011 -3.13342 D108 -0.00071 -0.00000 0.00000 0.00001 0.00001 -0.00070 D109 -3.14076 -0.00000 -0.00003 0.00000 -0.00003 -3.14079 D110 0.00254 -0.00000 -0.00008 0.00000 -0.00008 0.00246 D111 0.01215 0.00000 0.00005 -0.00000 0.00005 0.01220 D112 -3.12773 -0.00000 -0.00000 -0.00000 -0.00000 -3.12774 D113 -3.14144 -0.00000 0.00002 0.00000 0.00002 -3.14142 D114 -0.00172 -0.00000 -0.00005 -0.00000 -0.00005 -0.00177 D115 -0.00156 0.00000 0.00007 0.00000 0.00008 -0.00148 D116 3.13816 0.00000 0.00001 -0.00000 0.00000 3.13816 D117 -0.00052 0.00000 -0.00003 -0.00000 -0.00003 -0.00055 D118 3.14128 0.00000 -0.00005 -0.00001 -0.00005 3.14123 D119 -3.14020 0.00000 0.00004 0.00000 0.00005 -3.14016 D120 0.00160 0.00000 0.00002 -0.00000 0.00002 0.00162 D121 3.13439 0.00001 0.00011 -0.00000 0.00011 3.13450 D122 0.00167 -0.00000 -0.00001 -0.00000 -0.00001 0.00165 D123 -0.00740 0.00001 0.00013 -0.00000 0.00013 -0.00727 D124 -3.14013 -0.00000 0.00001 -0.00000 0.00001 -3.14012 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.004529 0.000006 NO RMS Displacement 0.000732 0.000004 NO Predicted change in Energy=-4.224959D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003733 7.876349 6.631019 2 9 0 -2.037057 10.798938 2.859985 3 9 0 2.342096 9.517174 -0.057483 4 8 0 1.068445 8.394051 4.422443 5 7 0 1.132475 11.116161 5.112594 6 7 0 2.111609 10.809810 5.992510 7 7 0 2.806307 12.410071 4.556776 8 7 0 -0.505566 7.375447 6.475024 9 7 0 3.789944 4.382603 12.017794 10 6 0 3.088033 11.611767 5.619981 11 6 0 1.571619 12.064912 4.263020 12 6 0 -0.112559 10.386953 5.120477 13 6 0 -0.073892 9.166382 4.164607 14 6 0 -1.363291 8.304964 4.347108 15 6 0 -1.347170 7.085080 3.417930 16 6 0 -1.492515 7.846383 5.774454 17 6 0 -2.215672 7.206300 8.006553 18 6 0 -0.890178 7.013014 7.750619 19 6 0 3.003292 4.831805 11.298672 20 6 0 0.112425 6.461164 8.677372 21 6 0 -0.129319 6.399370 10.052984 22 6 0 0.812318 5.864615 10.914022 23 6 0 2.024284 5.386467 10.408573 24 6 0 2.280215 5.453522 9.037207 25 6 0 1.330377 5.986942 8.182880 26 6 0 0.038763 9.658138 2.727460 27 6 0 1.155013 9.346422 1.957313 28 6 0 1.257139 9.832212 0.665180 29 6 0 0.283175 10.631450 0.093093 30 6 0 -0.835672 10.950793 0.852038 31 6 0 -0.934603 10.461767 2.140551 32 1 0 4.037264 11.627664 6.135871 33 1 0 0.962288 12.462259 3.463928 34 1 0 0.964570 8.014212 5.312971 35 1 0 -2.224908 8.931406 4.106342 36 1 0 -2.763550 6.975194 8.907079 37 1 0 -1.054919 6.790270 10.460621 38 1 0 0.620378 5.822079 11.979910 39 1 0 3.222346 5.085599 8.647573 40 1 0 1.524202 6.036139 7.118571 41 1 0 1.942000 8.734732 2.376218 42 1 0 0.407211 10.991405 -0.920761 43 1 0 -1.632943 11.572174 0.462435 44 1 0 -0.928080 11.056579 4.845676 45 1 0 -0.261689 10.050310 6.145847 46 1 0 -0.449542 6.493840 3.603926 47 1 0 -2.225768 6.459103 3.588414 48 1 0 -1.344522 7.399016 2.372585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867924 0.000000 3 F 8.718156 5.415858 0.000000 4 O 4.661379 4.227162 4.790963 0.000000 5 N 5.469024 3.901386 5.545235 2.808967 0.000000 6 N 5.931240 5.198486 6.190835 3.064179 1.351594 7 N 7.655958 5.378943 5.465870 4.377971 2.187430 8 N 2.552661 5.209056 7.441090 2.779955 4.304920 9 N 9.347602 12.609075 13.201227 9.010418 10.004236 10 C 7.217005 5.877484 6.097323 3.983282 2.080210 11 C 6.639679 4.073542 5.074579 3.708615 1.347127 12 C 4.116279 2.997207 5.795957 2.419438 1.442886 13 C 4.041206 2.867280 4.877099 1.402822 2.481056 14 C 2.844471 2.980839 5.882156 2.434532 3.836358 15 C 3.700574 3.818375 5.621766 2.925345 5.026942 16 C 1.737349 4.184284 7.176856 2.947267 4.245006 17 C 1.721075 6.279022 9.546835 5.004200 5.905261 18 C 2.542827 6.290219 8.813902 4.101246 5.280731 19 C 8.193936 11.498836 12.302525 7.982215 9.014469 20 C 3.987575 7.568260 9.518841 4.770162 5.951231 21 C 4.706758 8.644935 10.865088 6.092321 6.946057 22 C 6.078934 9.865799 11.664275 6.971674 7.831846 23 C 6.763903 10.137579 11.256201 6.767048 7.853159 24 C 6.291259 9.239609 9.961450 5.604564 6.984653 25 C 4.976207 7.926419 9.021623 4.472545 5.981196 26 C 5.260164 2.372344 3.616783 2.351835 3.001816 27 C 6.426493 3.621316 2.344723 2.644120 3.617773 28 C 7.587599 4.074733 1.341128 4.027523 4.630718 29 C 7.819132 3.614861 2.345940 4.936180 5.113868 30 C 6.895601 2.344832 3.602873 4.786479 4.696092 31 C 5.579425 1.358924 4.057138 3.673511 3.678869 32 H 7.993321 6.950942 6.759097 4.712322 3.121943 33 H 6.840348 3.482449 4.793509 4.180949 2.135191 34 H 4.183740 4.773008 5.744411 0.973709 3.112946 35 H 2.844945 2.253080 6.207905 3.351841 4.130099 36 H 2.459719 7.191394 10.625095 6.067066 6.835549 37 H 4.432076 8.648913 11.384473 6.598514 7.217993 38 H 6.779738 10.723997 12.708929 7.995693 8.686172 39 H 7.114692 9.685027 9.807737 5.782462 7.295980 40 H 4.911850 7.314531 8.017625 3.610619 5.475766 41 H 6.580306 4.508644 2.587507 2.250822 3.716758 42 H 8.852542 4.506166 2.581160 5.977735 6.078071 43 H 7.320493 2.551362 4.504916 5.751489 5.429499 44 H 4.196386 2.288925 6.091369 3.354742 2.078625 45 H 3.532748 3.809103 6.748721 2.735429 2.036503 46 H 4.195058 4.648389 5.508149 2.566136 5.113189 47 H 3.445469 4.404587 6.596192 3.910430 5.940464 48 H 4.595116 3.503802 4.897241 3.318798 5.240260 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344798 6.324209 0.000000 9 N 8.968269 11.003389 7.624356 0.000000 10 C 1.317314 1.359068 5.620628 9.679126 0.000000 11 C 2.204088 1.315250 5.585584 11.138912 2.084753 12 C 2.426143 3.595908 3.325420 9.942571 3.463158 13 C 3.289149 4.355556 2.954966 9.974283 4.253915 14 C 4.588739 5.855033 2.475424 10.038933 5.689414 15 C 5.697826 6.848640 3.184091 10.375499 6.709020 16 C 4.671098 6.386694 1.298710 8.881522 5.931559 17 C 5.980553 8.012520 2.301881 7.754401 7.296105 18 C 5.149498 7.279619 1.380734 6.857943 6.443159 19 C 8.042823 10.145052 6.484580 1.156607 8.844354 20 C 5.487800 7.721775 2.463364 5.385441 6.688094 21 C 6.400093 8.657640 3.727745 4.825810 7.561213 22 C 7.096787 9.339891 4.870742 3.504415 8.138519 23 C 6.994419 9.175299 5.082222 2.591311 7.925688 24 C 6.163476 8.291237 4.244897 3.508568 7.089004 25 C 5.354260 7.522206 2.866252 4.830108 6.426232 26 C 4.035292 4.310317 4.421675 11.323114 4.634802 27 C 4.397657 4.343953 5.201151 11.523699 4.720539 28 C 5.483271 4.918313 6.549589 12.845045 5.573961 29 C 6.178843 5.427168 7.207823 13.912009 6.274930 30 C 5.927123 5.396164 6.671585 13.755418 6.210123 31 C 4.923223 4.860909 5.338268 12.523478 5.441556 32 H 2.097042 2.149641 6.231667 9.335368 1.080478 33 H 3.231911 2.144166 6.090726 12.101450 3.144948 34 H 3.097231 4.825703 1.979819 8.131787 4.188765 35 H 5.088360 6.133280 3.314785 10.929827 6.140259 36 H 6.853186 8.915511 3.342691 7.703659 8.157441 37 H 6.793204 9.019236 4.065613 5.629773 7.990162 38 H 7.934116 10.162817 5.829620 3.481332 8.947541 39 H 6.407004 8.399739 4.884742 3.489235 7.195500 40 H 4.939736 6.988104 2.515522 5.645366 5.981552 41 H 4.172803 4.360044 4.963713 10.738525 4.484721 42 H 7.122588 6.145868 8.282871 14.917284 7.095983 43 H 6.721948 6.096937 7.418539 14.650049 6.992100 44 H 3.258194 3.982594 4.047719 10.873867 4.127584 45 H 2.496577 4.184044 2.706053 9.111442 3.733004 46 H 5.558095 6.819843 3.003926 9.655243 6.540037 47 H 6.597057 7.853250 3.483002 10.561964 7.675526 48 H 6.056584 6.863727 4.187411 11.335411 6.923900 11 12 13 14 15 11 C 0.000000 12 C 2.527299 0.000000 13 C 3.334497 1.550799 0.000000 14 C 4.770532 2.548942 1.561376 0.000000 15 C 5.833715 3.914753 2.551584 1.533541 0.000000 16 C 5.428567 2.964195 2.519225 1.504763 2.480708 17 C 7.208587 4.782161 4.815568 3.914736 4.671665 18 C 6.614035 4.348079 4.261784 3.671085 4.357320 19 C 10.191562 8.873460 8.896770 8.913705 9.279540 20 C 7.281329 5.302258 5.264786 4.932396 5.493762 21 C 8.277394 6.342769 6.506337 6.140929 6.780657 22 C 9.124475 7.407570 7.565821 7.335730 7.895842 23 C 9.087043 7.585177 7.594552 7.532241 7.944877 24 C 8.185686 6.738314 6.562727 6.588087 6.884488 25 C 7.236381 5.551618 5.312940 5.228979 5.574936 26 C 3.240394 2.506112 1.523123 2.533790 3.003029 27 C 3.588876 3.563011 2.532739 3.624583 3.675321 28 C 4.245974 4.693984 3.802756 4.770296 4.680469 29 C 4.593821 5.048859 4.341790 5.120549 5.127309 30 C 4.321008 4.365820 3.838950 4.415235 4.667887 31 C 3.654599 3.092137 2.552576 3.115199 3.633720 32 H 3.127005 4.448755 5.181254 6.588323 7.550788 33 H 1.080610 2.864672 3.525255 4.844731 5.852329 34 H 4.228366 2.612883 1.929933 2.536999 3.130273 35 H 4.925142 2.758460 2.164596 1.092145 2.157140 36 H 8.140405 5.745102 5.875934 4.952005 5.670006 37 H 8.551656 6.507020 6.800597 6.305905 7.054915 38 H 9.971370 8.272066 8.529088 8.267970 8.875468 39 H 8.405952 7.187931 6.900360 7.063029 7.226865 40 H 6.671021 5.059737 4.591103 4.600672 4.799979 41 H 3.845427 3.805524 2.729190 3.872215 3.824284 42 H 5.420318 6.093610 5.424309 6.172688 6.096020 43 H 4.995643 5.041198 4.682366 5.083114 5.380579 44 H 2.757666 1.090408 2.183194 2.830082 4.241097 45 H 3.311296 1.089473 2.177593 2.737740 4.172815 46 H 5.962914 4.191635 2.756439 2.160423 1.090823 47 H 6.804435 4.716023 3.505985 2.174095 1.092176 48 H 5.817921 4.242217 2.819472 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611646 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228846 0.000000 21 C 4.717835 3.031812 2.501270 3.717828 1.398058 22 C 5.971166 4.407065 3.771529 2.452553 2.418330 23 C 6.316179 5.201799 4.266668 1.434707 2.794143 24 C 5.532163 4.934316 3.760148 2.454302 2.417465 25 C 4.150512 3.753983 2.484056 3.720370 1.397432 26 C 3.861533 6.242020 5.752542 10.273636 6.754815 27 C 4.881606 7.248099 6.571909 10.538448 7.387212 28 C 6.132600 8.535314 7.922266 11.879574 8.767529 29 C 6.571722 8.977680 8.550295 12.907359 9.545171 30 C 5.856533 8.192235 7.943519 12.700859 9.071467 31 C 4.511845 6.830021 6.585494 11.448785 7.735058 32 H 6.708738 7.883344 6.941332 8.596937 6.968236 33 H 5.715845 7.639370 7.176462 11.125320 7.994711 34 H 2.505673 4.245237 3.222516 7.079034 3.802276 35 H 2.120442 4.264707 4.329260 9.791344 5.697328 36 H 3.491108 1.079132 2.201897 6.600780 2.930567 37 H 4.823591 2.746430 2.724127 4.583338 2.156613 38 H 6.860744 5.074132 4.646182 2.668896 3.401941 39 H 6.173059 5.871995 4.629505 2.672213 3.400688 40 H 3.766193 4.018015 2.680111 4.594712 2.145605 41 H 4.912541 7.164009 6.314249 9.796396 6.944135 42 H 7.637148 10.045072 9.628273 13.928204 10.617634 43 H 6.489898 8.735797 8.628746 13.577602 9.831273 44 H 3.389185 5.145259 4.979011 9.790029 6.073088 45 H 2.551501 3.920289 3.492199 8.027733 4.408010 46 H 2.761948 4.796868 4.202233 8.596135 5.104579 47 H 2.690906 4.480888 4.406197 9.457233 5.600415 48 H 3.434349 5.704178 5.410978 10.255198 6.538548 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019421 9.055881 9.010491 7.906693 6.701309 27 C 8.710598 9.615771 9.373402 8.157551 7.076336 28 C 10.091458 10.999020 10.737172 9.503181 8.444363 29 C 10.829593 11.836182 11.702582 10.525981 9.386838 30 C 10.289402 11.394235 11.422278 10.340489 9.114429 31 C 8.930742 10.057799 10.142675 9.109415 7.852638 32 H 7.748500 8.151303 7.826916 7.044502 6.582950 33 H 9.020304 9.952652 9.971096 9.051009 8.020830 34 H 5.125624 6.001309 5.830368 4.707227 3.532706 35 H 6.794502 8.060673 8.386915 7.530288 6.158577 36 H 2.929820 4.248298 5.263258 5.269913 4.273329 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146708 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398807 2.151046 1.083879 2.146604 40 H 3.387749 3.865442 3.390615 2.142933 1.082932 41 H 8.287160 9.077877 8.702665 7.433001 6.453042 42 H 11.907885 12.903882 12.743001 11.547182 10.429437 43 H 10.999883 12.156940 12.270450 11.237322 9.979045 44 H 7.031620 8.173757 8.474223 7.697814 6.476015 45 H 5.349075 6.434984 6.719221 5.995973 4.816132 46 H 6.457694 7.444844 7.324568 6.168822 4.938812 47 H 6.796274 7.952856 8.107284 7.141738 5.829084 48 H 7.839933 8.942175 8.942948 7.832040 6.550463 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380334 1.389171 0.000000 31 C 1.392022 2.375724 2.716025 2.388276 1.381738 32 H 5.611087 5.565229 6.393841 7.183369 7.219594 33 H 3.042758 3.466333 3.851892 3.895585 3.512713 34 H 3.200700 3.615452 4.999269 5.878891 5.635983 35 H 2.748392 4.026714 4.977719 5.028597 4.074112 36 H 7.296494 8.323286 9.605070 10.016840 9.187262 37 H 8.320011 9.150080 10.514261 11.136912 10.472960 38 H 10.033018 10.637635 12.021221 12.827321 12.339097 39 H 8.129640 8.196832 9.492680 10.610105 10.565906 40 H 5.882793 6.142707 7.491845 8.486128 8.306158 41 H 2.144379 1.081200 2.145029 3.400279 3.866459 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083304 44 H 2.716111 3.950513 4.873479 4.922897 3.996107 45 H 3.453902 4.477311 5.691407 6.104951 5.400439 46 H 3.319550 3.663762 4.763792 5.475640 5.252277 47 H 4.012875 4.735692 5.661608 5.993375 5.440165 48 H 2.672648 3.195702 3.950229 4.277161 3.896936 31 32 33 34 35 31 C 0.000000 32 H 6.483931 0.000000 33 H 3.058020 4.158282 0.000000 34 H 4.434144 4.814110 4.817062 0.000000 35 H 2.805570 7.113620 4.799774 3.531284 0.000000 36 H 7.828610 8.693454 8.580072 5.281670 5.211907 37 H 9.094940 8.248283 9.230076 5.663450 6.806630 38 H 10.988979 8.918112 10.804204 7.026520 8.930657 39 H 9.408759 7.054882 9.294792 4.979347 8.067564 40 H 7.100182 6.208569 7.413985 2.736083 5.613547 41 H 3.363485 5.185960 4.004673 3.177899 4.516097 42 H 3.384171 7.961041 4.658006 6.930638 6.036837 43 H 2.129966 8.021359 4.066501 6.552394 4.538957 44 H 2.769755 5.161917 2.731053 3.613376 2.597063 45 H 4.082218 4.579208 3.808977 2.518549 3.043970 46 H 4.256900 7.273123 6.134727 2.689252 3.057135 47 H 4.448003 8.510531 6.798314 3.945975 2.525971 48 H 3.098760 7.810724 5.669993 3.788963 2.475724 36 37 38 39 40 36 H 0.000000 37 H 2.316703 0.000000 38 H 4.714121 2.460133 0.000000 39 H 6.282425 4.948540 4.291517 0.000000 40 H 4.739767 4.288342 4.949276 2.474888 0.000000 41 H 8.239558 8.838554 10.122309 7.367860 5.472374 42 H 11.080167 12.219788 13.899449 11.591228 9.509637 43 H 9.681038 11.097948 13.068790 11.517204 9.215171 44 H 6.043314 7.053021 8.983040 8.205673 6.031961 45 H 4.831153 5.465743 7.258944 6.560906 4.499907 46 H 5.806011 6.889747 8.470720 6.395645 4.056831 47 H 5.370638 6.979097 8.883893 7.560659 5.167512 48 H 6.700215 8.116081 9.932183 8.098374 5.710639 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441459 5.919379 4.469392 0.000000 45 H 4.560383 7.160310 6.041323 1.774007 0.000000 46 H 3.499762 6.436995 6.087601 4.752844 4.375514 47 H 4.900836 6.914260 6.022182 4.939786 4.826472 48 H 3.547587 5.178798 4.598598 4.434791 4.737024 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338057 0.0735401 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1361459009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0950392974 Hartrees. 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-44707.chk" B after Tr= 0.001697 -0.000311 0.000120 Rot= 1.000000 0.000005 0.000020 -0.000040 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000119 -0.000000454 -0.000000302 2 9 0.000000361 -0.000000164 -0.000000244 3 9 0.000000388 0.000000326 0.000000159 4 8 0.000000144 0.000000205 0.000000023 5 7 -0.000000671 0.000000165 -0.000000008 6 7 -0.000000310 -0.000000137 0.000000087 7 7 -0.000000182 0.000000091 -0.000000104 8 7 -0.000000000 -0.000000006 0.000000052 9 7 -0.000000094 0.000000098 0.000000222 10 6 -0.000000138 0.000000797 0.000000463 11 6 0.000000146 0.000000298 0.000000593 12 6 -0.000000055 -0.000000000 -0.000000026 13 6 -0.000000304 -0.000000055 -0.000000313 14 6 0.000000219 -0.000000217 0.000000045 15 6 0.000000138 0.000000042 -0.000000229 16 6 -0.000000310 -0.000000115 -0.000000287 17 6 -0.000000040 -0.000000167 -0.000000187 18 6 -0.000000159 -0.000000392 -0.000000074 19 6 -0.000000179 0.000000081 -0.000000015 20 6 -0.000000020 -0.000000061 -0.000000098 21 6 -0.000000124 -0.000000126 -0.000000051 22 6 -0.000000434 0.000000035 -0.000000031 23 6 0.000000003 -0.000000047 0.000000047 24 6 0.000000032 0.000000032 0.000000064 25 6 -0.000000123 -0.000000033 0.000000156 26 6 -0.000000153 0.000000285 -0.000000038 27 6 0.000000348 0.000000189 -0.000000171 28 6 0.000000350 0.000000070 0.000000095 29 6 0.000000208 0.000000320 0.000000080 30 6 0.000000074 0.000000019 0.000000143 31 6 -0.000000338 0.000000068 -0.000000111 32 1 -0.000000307 0.000000306 0.000000334 33 1 -0.000000014 0.000000024 0.000000386 34 1 0.000000105 -0.000000171 0.000000445 35 1 0.000000350 -0.000000268 -0.000000186 36 1 -0.000000059 -0.000000326 -0.000000351 37 1 -0.000000273 -0.000000324 -0.000000190 38 1 -0.000000302 -0.000000204 -0.000000055 39 1 0.000000090 0.000000163 0.000000133 40 1 0.000000096 0.000000055 -0.000000092 41 1 0.000000305 0.000000165 0.000000136 42 1 0.000000299 0.000000184 0.000000036 43 1 0.000000203 -0.000000097 -0.000000058 44 1 -0.000000181 -0.000000205 -0.000000032 45 1 -0.000000243 -0.000000105 0.000000138 46 1 0.000000365 -0.000000098 -0.000000133 47 1 0.000000350 -0.000000156 -0.000000270 48 1 0.000000322 -0.000000088 -0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000797 RMS 0.000000226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000459 RMS 0.000000106 Search for a local minimum. Step number 109 out of a maximum of 288 All quantities 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 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 DE= -4.22D-08 DEPred=-4.22D-08 R= 9.98D-01 Trust test= 9.98D-01 RLast= 3.62D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00081 0.00216 0.00276 0.00395 0.00494 Eigenvalues --- 0.00777 0.00795 0.01009 0.01152 0.01464 Eigenvalues --- 0.01618 0.01679 0.01733 0.01888 0.01917 Eigenvalues --- 0.01950 0.02102 0.02147 0.02175 0.02177 Eigenvalues --- 0.02192 0.02214 0.02231 0.02247 0.02255 Eigenvalues --- 0.02279 0.02328 0.02373 0.02436 0.02672 Eigenvalues --- 0.02775 0.02951 0.03531 0.03843 0.04401 Eigenvalues --- 0.04421 0.04684 0.05179 0.05446 0.05502 Eigenvalues --- 0.05561 0.05914 0.06128 0.06349 0.06566 Eigenvalues --- 0.07623 0.07898 0.08848 0.09348 0.10928 Eigenvalues --- 0.12536 0.13175 0.14429 0.14881 0.15205 Eigenvalues --- 0.15382 0.15458 0.15741 0.15889 0.15913 Eigenvalues --- 0.15977 0.16011 0.16031 0.16483 0.17214 Eigenvalues --- 0.18015 0.18763 0.18964 0.19659 0.20529 Eigenvalues --- 0.21129 0.21543 0.22037 0.22444 0.22543 Eigenvalues --- 0.22773 0.23284 0.23442 0.23676 0.24002 Eigenvalues --- 0.24437 0.24931 0.24974 0.25389 0.26345 Eigenvalues --- 0.26944 0.27188 0.27682 0.29649 0.30668 Eigenvalues --- 0.32092 0.33085 0.33384 0.33986 0.34395 Eigenvalues --- 0.34559 0.34829 0.35155 0.35257 0.35404 Eigenvalues --- 0.35534 0.35560 0.35702 0.35730 0.35782 Eigenvalues --- 0.36108 0.36275 0.36641 0.36937 0.37506 Eigenvalues --- 0.37930 0.38677 0.40559 0.41224 0.41941 Eigenvalues --- 0.42980 0.43408 0.43653 0.44126 0.44854 Eigenvalues --- 0.45325 0.46372 0.46724 0.47593 0.47813 Eigenvalues --- 0.48568 0.49001 0.49984 0.50960 0.51268 Eigenvalues --- 0.51726 0.52609 0.54619 0.55886 0.56605 Eigenvalues --- 0.63515 0.64721 1.28716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-9.61024052D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.02091 -0.02091 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 -0.00000 -0.00000 -0.00001 -0.00001 3.28311 R2 3.25236 -0.00000 -0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 -0.00000 0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 0.00000 -0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 0.00000 -0.00000 0.00000 0.00000 1.84005 R7 2.55414 0.00000 -0.00000 0.00001 0.00001 2.55415 R8 2.54570 0.00000 -0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 0.00000 0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 0.00000 -0.00000 0.00000 0.00000 2.48937 R11 2.56827 -0.00000 0.00000 -0.00000 -0.00000 2.56827 R12 2.48546 -0.00000 -0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 0.00000 0.00000 0.00001 0.00001 2.60922 R15 2.18567 0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 -0.00000 -0.00001 2.04205 R18 2.93058 0.00000 -0.00000 -0.00001 -0.00001 2.93057 R19 2.06057 -0.00000 -0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 0.00000 -0.00000 0.00000 0.00000 2.05881 R21 2.95057 0.00000 -0.00000 -0.00001 -0.00001 2.95057 R22 2.87829 0.00000 -0.00000 -0.00001 -0.00001 2.87828 R23 2.89797 0.00000 0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 0.00000 -0.00000 -0.00001 -0.00001 2.84358 R25 2.06386 -0.00000 -0.00000 -0.00000 -0.00000 2.06385 R26 2.06136 0.00000 -0.00000 0.00000 0.00000 2.06136 R27 2.06391 -0.00000 0.00000 -0.00000 0.00000 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 -0.00000 -0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 -0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78286 -0.00000 -0.00000 0.00000 0.00000 2.78286 R32 2.71120 -0.00000 -0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 -0.00000 -0.00000 0.00000 -0.00000 2.64195 R34 2.64076 -0.00000 0.00000 -0.00000 0.00000 2.64076 R35 2.61441 -0.00000 0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 -0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64086 0.00000 -0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 0.00000 -0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 0.00000 0.00000 0.00000 2.63929 R40 2.61617 0.00000 -0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 0.00000 -0.00000 0.00000 0.00000 2.04645 R43 2.62958 0.00000 -0.00000 0.00000 0.00000 2.62958 R44 2.63054 0.00000 0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R46 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04318 R47 2.61484 0.00000 -0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 -0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R51 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.87129 0.00000 -0.00000 -0.00000 -0.00000 1.87129 A3 1.91139 -0.00000 0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 0.00000 -0.00000 0.00001 0.00001 2.10249 A5 2.26615 0.00000 -0.00000 -0.00000 -0.00000 2.26615 A6 1.78736 0.00000 -0.00000 0.00000 0.00000 1.78736 A7 1.78767 -0.00000 0.00000 0.00000 0.00000 1.78767 A8 1.96260 0.00000 -0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 -0.00000 -0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A11 2.14956 -0.00000 0.00000 -0.00000 -0.00000 2.14956 A12 1.92835 0.00000 -0.00000 0.00000 0.00000 1.92836 A13 2.14303 -0.00000 0.00000 -0.00000 -0.00000 2.14302 A14 2.21180 -0.00000 0.00000 0.00000 0.00000 2.21180 A15 1.95291 0.00000 0.00000 -0.00002 -0.00002 1.95290 A16 1.91093 -0.00000 -0.00000 0.00001 0.00001 1.91094 A17 1.85398 -0.00000 -0.00000 0.00000 -0.00000 1.85398 A18 1.92479 -0.00000 -0.00000 -0.00000 -0.00000 1.92479 A19 1.91806 -0.00000 0.00000 0.00000 0.00000 1.91806 A20 1.90135 0.00000 0.00000 0.00000 0.00001 1.90136 A21 1.91807 -0.00000 0.00000 -0.00000 0.00000 1.91807 A22 1.92542 -0.00000 -0.00000 0.00001 0.00001 1.92543 A23 1.86601 0.00000 -0.00000 0.00000 0.00000 1.86602 A24 1.91940 0.00000 0.00000 -0.00000 -0.00000 1.91940 A25 1.90637 -0.00000 -0.00000 -0.00001 -0.00001 1.90637 A26 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A27 1.93838 0.00000 0.00000 -0.00001 -0.00001 1.93837 A28 1.92828 0.00000 0.00000 0.00001 0.00001 1.92829 A29 1.88523 -0.00000 0.00000 0.00000 0.00000 1.88523 A30 1.91050 -0.00000 -0.00000 0.00001 0.00000 1.91051 A31 1.90815 -0.00000 -0.00000 -0.00001 -0.00001 1.90814 A32 1.89248 -0.00000 -0.00000 0.00001 0.00001 1.89249 A33 1.91398 0.00000 -0.00000 0.00001 0.00000 1.91399 A34 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A35 1.93000 0.00000 0.00000 -0.00001 -0.00001 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.857913D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003737 7.876285 6.631000 2 9 0 -2.037041 10.798962 2.860018 3 9 0 2.342071 9.517173 -0.057495 4 8 0 1.068449 8.394057 4.422443 5 7 0 1.132489 11.116137 5.112575 6 7 0 2.111625 10.809779 5.992492 7 7 0 2.806330 12.410036 4.556757 8 7 0 -0.505557 7.375451 6.475019 9 7 0 3.789940 4.382661 12.017842 10 6 0 3.088050 11.611740 5.619970 11 6 0 1.571637 12.064892 4.263010 12 6 0 -0.112560 10.386954 5.120463 13 6 0 -0.073892 9.166382 4.164605 14 6 0 -1.363291 8.304974 4.347113 15 6 0 -1.347181 7.085105 3.417918 16 6 0 -1.492513 7.846378 5.774450 17 6 0 -2.215672 7.206248 8.006535 18 6 0 -0.890174 7.012991 7.750611 19 6 0 3.003286 4.831841 11.298708 20 6 0 0.112432 6.461153 8.677371 21 6 0 -0.129326 6.399360 10.052980 22 6 0 0.812306 5.864617 10.914031 23 6 0 2.024282 5.386484 10.408596 24 6 0 2.280229 5.453541 9.037233 25 6 0 1.330395 5.986945 8.182893 26 6 0 0.038757 9.658137 2.727463 27 6 0 1.154998 9.346413 1.957306 28 6 0 1.257120 9.832214 0.665176 29 6 0 0.283159 10.631466 0.093103 30 6 0 -0.835680 10.950810 0.852057 31 6 0 -0.934606 10.461776 2.140566 32 1 0 4.037284 11.627631 6.135855 33 1 0 0.962304 12.462248 3.463927 34 1 0 0.964575 8.014223 5.312975 35 1 0 -2.224906 8.931417 4.106348 36 1 0 -2.763549 6.975117 8.907054 37 1 0 -1.054939 6.790247 10.460605 38 1 0 0.620350 5.822078 11.979916 39 1 0 3.222372 5.085632 8.647612 40 1 0 1.524232 6.036144 7.118585 41 1 0 1.941987 8.734714 2.376200 42 1 0 0.407196 10.991432 -0.920746 43 1 0 -1.632946 11.572206 0.462469 44 1 0 -0.928070 11.056584 4.845646 45 1 0 -0.261697 10.050323 6.145835 46 1 0 -0.449558 6.493852 3.603901 47 1 0 -2.225787 6.459136 3.588393 48 1 0 -1.344533 7.399063 2.372579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867940 0.000000 3 F 8.718150 5.415855 0.000000 4 O 4.661385 4.227151 4.790965 0.000000 5 N 5.469059 3.901350 5.545214 2.808932 0.000000 6 N 5.931273 5.198456 6.190822 3.064144 1.351598 7 N 7.655994 5.378914 5.465849 4.377939 2.187431 8 N 2.552659 5.209040 7.441082 2.779950 4.304902 9 N 9.347594 12.609059 13.201262 9.010433 10.004222 10 C 7.217040 5.877457 6.097320 3.983258 2.080215 11 C 6.639718 4.073515 5.074565 3.708591 1.347126 12 C 4.116319 2.997163 5.795945 2.419432 1.442885 13 C 4.041218 2.867267 4.877095 1.402821 2.481037 14 C 2.844464 2.980833 5.882151 2.434537 3.836337 15 C 3.700546 3.818363 5.621746 2.925353 5.026912 16 C 1.737345 4.184277 7.176850 2.947270 4.245001 17 C 1.721073 6.279024 9.546831 5.004204 5.905287 18 C 2.542824 6.290213 8.813901 4.101250 5.280739 19 C 8.193929 11.498823 12.302556 7.982231 9.014461 20 C 3.987573 7.568251 9.518846 4.770168 5.951232 21 C 4.706749 8.644916 10.865094 6.092326 6.946061 22 C 6.078926 9.865782 11.664292 6.971685 7.831849 23 C 6.763898 10.137568 11.256227 6.767063 7.853155 24 C 6.291259 9.239607 9.961476 5.604582 6.984643 25 C 4.976211 7.926419 9.021640 4.472560 5.981189 26 C 5.260168 2.372338 3.616783 2.351834 3.001795 27 C 6.426489 3.621312 2.344723 2.644120 3.617755 28 C 7.587596 4.074731 1.341127 4.027524 4.630697 29 C 7.819130 3.614858 2.345943 4.936178 5.113840 30 C 6.895605 2.344832 3.602874 4.786475 4.696066 31 C 5.579433 1.358922 4.057136 3.673507 3.678846 32 H 7.993356 6.950916 6.759095 4.712299 3.121949 33 H 6.840386 3.482427 4.793499 4.180932 2.135186 34 H 4.183744 4.772993 5.744415 0.973710 3.112912 35 H 2.844952 2.253077 6.207896 3.351844 4.130084 36 H 2.459719 7.191401 10.625091 6.067070 6.835585 37 H 4.432060 8.648886 11.384473 6.598514 7.218004 38 H 6.779725 10.723975 12.708946 7.995703 8.686180 39 H 7.114696 9.685030 9.807771 5.782484 7.295964 40 H 4.911859 7.314540 8.017640 3.610634 5.475752 41 H 6.580304 4.508643 2.587504 2.250828 3.716748 42 H 8.852541 4.506165 2.581159 5.977732 6.078040 43 H 7.320497 2.551361 4.504918 5.751483 5.429468 44 H 4.196449 2.288865 6.091338 3.354734 2.078630 45 H 3.532790 3.809055 6.748716 2.735431 2.036502 46 H 4.195031 4.648380 5.508128 2.566152 5.113168 47 H 3.445428 4.404570 6.596167 3.910441 5.940438 48 H 4.595089 3.503780 4.897214 3.318801 5.240215 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344777 6.324189 0.000000 9 N 8.968246 11.003365 7.624368 0.000000 10 C 1.317315 1.359068 5.620611 9.679102 0.000000 11 C 2.204088 1.315248 5.585569 11.138895 2.084753 12 C 2.426153 3.595906 3.325420 9.942580 3.463166 13 C 3.289134 4.355542 2.954959 9.974293 4.253909 14 C 4.588721 5.855016 2.475420 10.038945 5.689403 15 C 5.697803 6.848612 3.184101 10.375544 6.709004 16 C 4.671092 6.386689 1.298711 8.881531 5.931558 17 C 5.980578 8.012545 2.301883 7.754392 7.296131 18 C 5.149503 7.279624 1.380740 6.857942 6.443166 19 C 8.042807 10.145035 6.484590 1.156607 8.844337 20 C 5.487796 7.721772 2.463373 5.385438 6.688091 21 C 6.400095 8.657642 3.727749 4.825807 7.561216 22 C 7.096788 9.339891 4.870750 3.504412 8.138520 23 C 6.994407 9.175287 5.082234 2.591309 7.925677 24 C 6.163454 8.291217 4.244913 3.508567 7.088983 25 C 5.354241 7.522190 2.866270 4.830106 6.426215 26 C 4.035279 4.310304 4.421664 11.323126 4.634798 27 C 4.397647 4.343941 5.201141 11.523721 4.720541 28 C 5.483257 4.918294 6.549580 12.845071 5.573958 29 C 6.178824 5.427145 7.207812 13.912026 6.274919 30 C 5.927104 5.396144 6.671572 13.755425 6.210111 31 C 4.923207 4.860894 5.338256 12.523481 5.441547 32 H 2.097045 2.149641 6.231651 9.335339 1.080479 33 H 3.231908 2.144162 6.090713 12.101434 3.144945 34 H 3.097192 4.825670 1.979814 8.131800 4.188738 35 H 5.088348 6.133269 3.314784 10.929835 6.140252 36 H 6.853221 8.915547 3.342693 7.703639 8.157476 37 H 6.793217 9.019248 4.065609 5.629771 7.990175 38 H 7.934123 10.162824 5.829625 3.481330 8.947550 39 H 6.406971 8.399707 4.884761 3.489234 7.195467 40 H 4.939707 6.988078 2.515544 5.645366 5.981526 41 H 4.172798 4.360035 4.963707 10.738555 4.484729 42 H 7.122565 6.145837 8.282861 14.917302 7.095966 43 H 6.721924 6.096911 7.418525 14.650048 6.992080 44 H 3.258208 3.982591 4.047730 10.873881 4.127590 45 H 2.496587 4.184041 2.706062 9.111455 3.733010 46 H 5.558080 6.819821 3.003943 9.655303 6.540029 47 H 6.597039 7.853224 3.483021 10.562023 7.675513 48 H 6.056548 6.863683 4.187415 11.335458 6.923871 11 12 13 14 15 11 C 0.000000 12 C 2.527296 0.000000 13 C 3.334488 1.550792 0.000000 14 C 4.770520 2.548929 1.561372 0.000000 15 C 5.833692 3.914736 2.551572 1.533540 0.000000 16 C 5.428566 2.964202 2.519226 1.504759 2.480706 17 C 7.208614 4.782195 4.815576 3.914731 4.671655 18 C 6.614044 4.348102 4.261789 3.671084 4.357325 19 C 10.191551 8.873472 8.896780 8.913716 9.279581 20 C 7.281330 5.302276 5.264792 4.932400 5.493781 21 C 8.277396 6.342784 6.506339 6.140924 6.780669 22 C 9.124477 7.407586 7.565827 7.335732 7.895864 23 C 9.087038 7.585193 7.594563 7.532252 7.944914 24 C 8.185675 6.738330 6.562741 6.588106 6.884533 25 C 7.236375 5.551637 5.312954 5.228997 5.574976 26 C 3.240385 2.506096 1.523119 2.533783 3.003006 27 C 3.588871 3.563003 2.532736 3.624576 3.675296 28 C 4.245961 4.693969 3.802753 4.770291 4.680447 29 C 4.593801 5.048834 4.341783 5.120543 5.127287 30 C 4.320990 4.365790 3.838943 4.415228 4.667864 31 C 3.654587 3.092110 2.552570 3.115191 3.633697 32 H 3.127005 4.448765 5.181249 6.588312 7.550774 33 H 1.080607 2.864662 3.525249 4.844722 5.852307 34 H 4.228342 2.612878 1.929932 2.537003 3.130290 35 H 4.925135 2.758446 2.164594 1.092144 2.157129 36 H 8.140442 5.745142 5.875945 4.952001 5.669993 37 H 8.551664 6.507034 6.800594 6.305891 7.054912 38 H 9.971375 8.272083 8.529093 8.267968 8.875484 39 H 8.405935 7.187946 6.900379 7.063056 7.226922 40 H 6.671009 5.059756 4.591121 4.600700 4.800028 41 H 3.845426 3.805528 2.729194 3.872213 3.824266 42 H 5.420293 6.093582 5.424302 6.172683 6.096002 43 H 4.995619 5.041161 4.682355 5.083107 5.380559 44 H 2.757659 1.090406 2.183186 2.830073 4.241074 45 H 3.311289 1.089473 2.177589 2.737728 4.172808 46 H 5.962897 4.191631 2.756435 2.160425 1.090824 47 H 6.804413 4.716007 3.505974 2.174091 1.092176 48 H 5.817881 4.242183 2.819451 2.172512 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227680 1.363741 0.000000 19 C 7.734150 6.611636 5.701354 0.000000 20 C 3.594669 2.534808 1.472626 4.228842 0.000000 21 C 4.717834 3.031805 2.501267 3.717824 1.398058 22 C 5.971169 4.407057 3.771528 2.452550 2.418331 23 C 6.316189 5.201793 4.266669 1.434705 2.794141 24 C 5.532179 4.934313 3.760151 2.454301 2.417463 25 C 4.150530 3.753983 2.484062 3.720368 1.397432 26 C 3.861527 6.242020 5.752541 10.273647 6.754817 27 C 4.881599 7.248096 6.571907 10.538469 7.387215 28 C 6.132594 8.535311 7.922265 11.879598 8.767533 29 C 6.571714 8.977676 8.550292 12.907375 9.545172 30 C 5.856525 8.192233 7.943516 12.700865 9.071465 31 C 4.511838 6.830022 6.585492 11.448788 7.735057 32 H 6.708737 7.883371 6.941339 8.596917 6.968233 33 H 5.715846 7.639395 7.176470 11.125309 7.994712 34 H 2.505676 4.245239 3.222518 7.079047 3.802280 35 H 2.120442 4.264710 4.329264 9.791352 5.697333 36 H 3.491109 1.079132 2.201893 6.600760 2.930560 37 H 4.823580 2.746418 2.724120 4.583336 2.156613 38 H 6.860743 5.074121 4.646179 2.668894 3.401941 39 H 6.173081 5.871994 4.629509 2.672212 3.400687 40 H 3.766218 4.018019 2.680119 4.594712 2.145606 41 H 4.912539 7.164008 6.314250 9.796425 6.944142 42 H 7.637140 10.045069 9.628271 13.928220 10.617635 43 H 6.489889 8.735794 8.628741 13.577601 9.831268 44 H 3.389203 5.145312 4.979047 9.790047 6.073117 45 H 2.551511 3.920330 3.492230 8.027750 4.408037 46 H 2.761950 4.796859 4.202244 8.596190 5.104606 47 H 2.690906 4.480877 4.406209 9.457286 5.600443 48 H 3.434343 5.704167 5.410981 10.255240 6.538564 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406327 1.397484 0.000000 24 C 2.780697 2.417882 1.396654 0.000000 25 C 2.407924 2.782534 2.407444 1.384414 0.000000 26 C 8.019419 9.055886 9.010502 7.906708 6.701321 27 C 8.710600 9.615781 9.373420 8.157571 7.076349 28 C 10.091461 10.999032 10.737192 9.503203 8.444379 29 C 10.829589 11.836186 11.702595 10.525999 9.386851 30 C 10.289394 11.394232 11.422283 10.340501 9.114439 31 C 8.930734 10.057796 10.142679 9.109424 7.852647 32 H 7.748505 8.151306 7.826903 7.044475 6.582929 33 H 9.020304 9.952651 9.971091 9.051002 8.020827 34 H 5.125626 6.001317 5.830381 4.707243 3.532719 35 H 6.794498 8.060674 8.386924 7.530305 6.158596 36 H 2.929808 4.248282 5.263242 5.269899 4.273321 37 H 1.084301 2.132836 3.384503 3.864727 3.394567 38 H 2.146707 1.083867 2.151700 3.398588 3.866359 39 H 3.864560 3.398807 2.151045 1.083880 2.146604 40 H 3.387750 3.865445 3.390616 2.142934 1.082933 41 H 8.287169 9.077896 8.702690 7.433026 6.453058 42 H 11.907882 12.903886 12.743014 11.547200 10.429450 43 H 10.999869 12.156931 12.270449 11.237330 9.979052 44 H 7.031647 8.173783 8.474246 7.697836 6.476042 45 H 5.349096 6.435006 6.719243 5.995996 4.816160 46 H 6.457717 7.444880 7.324618 6.168880 4.938862 47 H 6.796294 7.952888 8.107333 7.141797 5.829136 48 H 7.839942 8.942196 8.942984 7.832086 6.550501 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384208 0.000000 29 C 2.819033 2.426256 1.383716 0.000000 30 C 2.439834 2.785402 2.380334 1.389169 0.000000 31 C 1.392019 2.375724 2.716024 2.388273 1.381736 32 H 5.611084 5.565231 6.393838 7.183359 7.219583 33 H 3.042754 3.466333 3.851883 3.895569 3.512699 34 H 3.200698 3.615454 4.999272 5.878890 5.635979 35 H 2.748384 4.026705 4.977711 5.028587 4.074102 36 H 7.296497 8.323284 9.605069 10.016838 9.187263 37 H 8.320003 9.150076 10.514258 11.136900 10.472944 38 H 10.033020 10.637645 12.021232 12.827323 12.339091 39 H 8.129661 8.196858 9.492710 10.610130 10.565926 40 H 5.882808 6.142721 7.491862 8.486144 8.306173 41 H 2.144384 1.081202 2.145030 3.400280 3.866462 42 H 3.901647 3.398306 2.140398 1.082983 2.165461 43 H 3.404181 3.867987 3.379518 2.166306 1.083303 44 H 2.716083 3.950489 4.873445 4.922851 3.996058 45 H 3.453890 4.477309 5.691398 6.104929 5.400410 46 H 3.319532 3.663738 4.763771 5.475620 5.252258 47 H 4.012850 4.735665 5.661581 5.993346 5.440135 48 H 2.672611 3.195666 3.950196 4.277127 3.896900 31 32 33 34 35 31 C 0.000000 32 H 6.483922 0.000000 33 H 3.058012 4.158279 0.000000 34 H 4.434139 4.814083 4.817043 0.000000 35 H 2.805562 7.113614 4.799769 3.531286 0.000000 36 H 7.828614 8.693490 8.580106 5.281672 5.211912 37 H 9.094925 8.248302 9.230079 5.663448 6.806615 38 H 10.988972 8.918124 10.804205 7.026527 8.930652 39 H 9.408775 7.054839 9.294781 4.979367 8.067589 40 H 7.100196 6.208536 7.413980 2.736099 5.613574 41 H 3.363488 5.185967 4.004677 3.177907 4.516094 42 H 3.384169 7.961024 4.657983 6.930637 6.036829 43 H 2.129963 8.021340 4.066479 6.552387 4.538947 44 H 2.769711 5.161926 2.731035 3.613373 2.597053 45 H 4.082192 4.579218 3.808962 2.518551 3.043954 46 H 4.256882 7.273117 6.134712 2.689282 3.057129 47 H 4.447975 8.510521 6.798291 3.945997 2.525955 48 H 3.098723 7.810697 5.669954 3.788975 2.475705 36 37 38 39 40 36 H 0.000000 37 H 2.316688 0.000000 38 H 4.714102 2.460133 0.000000 39 H 6.282414 4.948540 4.291517 0.000000 40 H 4.739764 4.288343 4.949279 2.474889 0.000000 41 H 8.239558 8.838559 10.122329 7.367890 5.472387 42 H 11.080166 12.219777 13.899451 11.591254 9.509653 43 H 9.681039 11.097925 13.068776 11.517219 9.215185 44 H 6.043377 7.053049 8.983066 8.205693 6.031986 45 H 4.831199 5.465763 7.258964 6.560928 4.499935 46 H 5.805998 6.889755 8.470751 6.395716 4.056889 47 H 5.370622 6.979098 8.883918 7.560731 5.167574 48 H 6.700202 8.116075 9.932199 8.098434 5.710686 41 42 43 44 45 41 H 0.000000 42 H 4.279978 0.000000 43 H 4.949128 2.532344 0.000000 44 H 4.441449 5.919329 4.469335 0.000000 45 H 4.560395 7.160285 6.041284 1.774009 0.000000 46 H 3.499742 6.436978 6.087584 4.752834 4.375524 47 H 4.900817 6.914235 6.022154 4.939766 4.826467 48 H 3.547561 5.178770 4.598567 4.434745 4.737001 46 47 48 46 H 0.000000 47 H 1.776636 0.000000 48 H 1.771028 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338069 0.0735402 0.0655826 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1384929023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0973861835 Hartrees. 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-44707.chk" B after Tr= 0.000032 -0.000017 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002363 0.000001424 -0.000000126 2 9 -0.000002200 0.000000161 -0.000000723 3 9 0.000000269 0.000000556 -0.000000221 4 8 -0.000001252 -0.000001445 0.000001217 5 7 0.000002458 0.000003797 0.000003140 6 7 -0.000002700 0.000001745 0.000000047 7 7 0.000000686 0.000003580 0.000002631 8 7 -0.000001096 -0.000000450 0.000003933 9 7 -0.000000852 0.000000137 -0.000000379 10 6 -0.000000802 -0.000003007 -0.000002455 11 6 0.000000128 -0.000002148 -0.000000125 12 6 0.000003515 -0.000000478 0.000002978 13 6 -0.000001075 -0.000000142 0.000000459 14 6 0.000000726 -0.000002088 -0.000003215 15 6 -0.000000876 -0.000001165 -0.000000725 16 6 0.000001875 -0.000002428 0.000001386 17 6 -0.000001132 -0.000001369 0.000000724 18 6 0.000003648 0.000000550 -0.000003659 19 6 0.000001812 -0.000000469 0.000001340 20 6 -0.000001002 0.000000820 -0.000000467 21 6 -0.000001201 -0.000000449 0.000000304 22 6 -0.000000717 0.000000073 -0.000000453 23 6 -0.000000802 0.000000312 -0.000000693 24 6 0.000000970 -0.000000208 0.000000864 25 6 -0.000000946 0.000000674 -0.000001371 26 6 0.000002493 -0.000001437 -0.000001952 27 6 0.000000991 0.000000488 -0.000000697 28 6 -0.000000384 -0.000000357 0.000001651 29 6 0.000002413 -0.000000605 -0.000001170 30 6 -0.000000832 0.000001054 0.000000028 31 6 0.000000587 0.000000579 0.000000414 32 1 -0.000000931 0.000000217 0.000000358 33 1 -0.000000913 0.000000719 -0.000001556 34 1 0.000000460 0.000000243 -0.000001090 35 1 -0.000000140 0.000000878 0.000000650 36 1 -0.000000363 -0.000000228 -0.000000645 37 1 0.000000579 -0.000000397 -0.000000382 38 1 -0.000000089 -0.000000083 0.000000017 39 1 -0.000000080 0.000000001 0.000000060 40 1 0.000000001 0.000000008 0.000000571 41 1 -0.000000993 0.000000908 -0.000000081 42 1 -0.000000120 0.000000287 -0.000000240 43 1 -0.000000120 0.000000125 -0.000000552 44 1 -0.000000206 0.000001136 0.000000665 45 1 -0.000000786 -0.000000178 0.000000122 46 1 0.000000308 -0.000000002 -0.000000015 47 1 0.000000699 -0.000000595 -0.000000448 48 1 0.000000357 -0.000000739 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003933 RMS 0.000001341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005893 RMS 0.000000976 Search for a local minimum. Step number 110 out of a maximum of 288 All quantities 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 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 DE= 5.31D-10 DEPred=-1.86D-11 R=-2.86D+01 Trust test=-2.86D+01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 -1 Eigenvalues --- 0.00206 0.00253 0.00320 0.00342 0.00392 Eigenvalues --- 0.00699 0.00834 0.00992 0.01427 0.01555 Eigenvalues --- 0.01643 0.01795 0.01846 0.01896 0.01954 Eigenvalues --- 0.02067 0.02117 0.02164 0.02177 0.02189 Eigenvalues --- 0.02207 0.02210 0.02242 0.02254 0.02267 Eigenvalues --- 0.02348 0.02370 0.02422 0.02454 0.02516 Eigenvalues --- 0.02766 0.03642 0.03715 0.03907 0.04197 Eigenvalues --- 0.04727 0.04923 0.05198 0.05371 0.05422 Eigenvalues --- 0.05552 0.05607 0.05874 0.06349 0.07084 Eigenvalues --- 0.07273 0.07807 0.08763 0.09411 0.11302 Eigenvalues --- 0.12657 0.13214 0.14842 0.15006 0.15314 Eigenvalues --- 0.15400 0.15590 0.15712 0.15911 0.15925 Eigenvalues --- 0.15957 0.15999 0.16043 0.16498 0.18112 Eigenvalues --- 0.18518 0.19062 0.19466 0.19995 0.20765 Eigenvalues --- 0.21895 0.22152 0.22473 0.22531 0.22820 Eigenvalues --- 0.23305 0.23413 0.23744 0.23764 0.24392 Eigenvalues --- 0.24823 0.24965 0.25279 0.25392 0.26684 Eigenvalues --- 0.26940 0.27667 0.29550 0.29971 0.30763 Eigenvalues --- 0.31652 0.33132 0.33452 0.34412 0.34532 Eigenvalues --- 0.34621 0.34797 0.35105 0.35299 0.35521 Eigenvalues --- 0.35540 0.35585 0.35650 0.35697 0.35975 Eigenvalues --- 0.36128 0.36477 0.36708 0.37023 0.37934 Eigenvalues --- 0.38411 0.38779 0.39325 0.41159 0.42194 Eigenvalues --- 0.43001 0.43225 0.43841 0.44119 0.44837 Eigenvalues --- 0.45961 0.46173 0.46741 0.47262 0.47704 Eigenvalues --- 0.48458 0.48819 0.49947 0.50549 0.50804 Eigenvalues --- 0.51466 0.51762 0.53779 0.55832 0.56583 Eigenvalues --- 0.63082 0.64504 1.28467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-7.54407312D-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= 2.05928482D-03 Quartic linear search produced a step of -0.96867. Iteration 1 RMS(Cart)= 0.00002091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00001 -0.00000 0.00001 3.28311 R2 3.25236 0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 0.00000 0.00000 -0.00000 0.00000 2.56799 R4 2.53436 0.00000 0.00000 0.00000 0.00000 2.53436 R5 2.65095 -0.00000 0.00000 0.00000 0.00000 2.65095 R6 1.84005 -0.00000 -0.00000 0.00000 -0.00000 1.84004 R7 2.55415 -0.00000 -0.00001 0.00000 -0.00001 2.55414 R8 2.54570 0.00000 0.00000 -0.00000 0.00000 2.54570 R9 2.72666 0.00000 0.00000 0.00000 0.00000 2.72666 R10 2.48937 -0.00000 -0.00000 0.00000 -0.00000 2.48936 R11 2.56827 -0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 0.00000 0.00000 -0.00000 0.00000 2.48546 R13 2.45421 -0.00000 -0.00000 -0.00000 -0.00000 2.45421 R14 2.60922 -0.00000 -0.00001 -0.00000 -0.00001 2.60921 R15 2.18567 -0.00000 -0.00000 0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 0.00000 -0.00000 2.04181 R17 2.04205 0.00000 0.00001 -0.00000 0.00000 2.04206 R18 2.93057 0.00001 0.00001 0.00000 0.00001 2.93059 R19 2.06057 0.00000 0.00000 -0.00000 0.00000 2.06057 R20 2.05881 0.00000 -0.00000 0.00000 -0.00000 2.05881 R21 2.95057 0.00000 0.00001 -0.00000 0.00001 2.95057 R22 2.87828 0.00000 0.00001 0.00000 0.00001 2.87829 R23 2.89797 0.00000 0.00000 0.00000 0.00000 2.89797 R24 2.84358 0.00000 0.00001 -0.00000 0.00001 2.84359 R25 2.06385 0.00000 0.00000 -0.00000 0.00000 2.06385 R26 2.06136 -0.00000 -0.00000 0.00000 0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 0.00000 0.00000 0.00000 0.00000 2.57710 R30 2.03926 -0.00000 -0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 -0.00000 -0.00000 0.00000 -0.00000 2.78286 R32 2.71120 0.00000 0.00000 -0.00000 0.00000 2.71120 R33 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 -0.00000 -0.00000 0.00000 -0.00000 2.64076 R35 2.61441 0.00000 0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 -0.00000 -0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R38 2.04821 0.00000 0.00000 -0.00000 0.00000 2.04821 R39 2.63929 -0.00000 -0.00000 -0.00000 -0.00000 2.63929 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61617 R41 2.04824 -0.00000 -0.00000 0.00000 -0.00000 2.04824 R42 2.04645 -0.00000 -0.00000 0.00000 -0.00000 2.04644 R43 2.62958 -0.00000 -0.00000 0.00000 -0.00000 2.62958 R44 2.63054 0.00000 0.00000 0.00000 0.00000 2.63054 R45 2.61577 -0.00000 -0.00000 0.00000 -0.00000 2.61577 R46 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R47 2.61484 -0.00000 -0.00000 0.00000 -0.00000 2.61484 R48 2.62515 0.00000 0.00000 0.00000 0.00000 2.62515 R49 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61110 0.00000 0.00000 -0.00000 0.00000 2.61111 R51 2.04715 0.00000 0.00000 -0.00000 0.00000 2.04715 A1 1.55984 -0.00000 -0.00000 0.00000 -0.00000 1.55983 A2 1.87129 0.00000 0.00000 0.00000 0.00000 1.87129 A3 1.91139 0.00000 0.00000 -0.00000 0.00000 1.91139 A4 2.10249 -0.00000 -0.00001 -0.00000 -0.00001 2.10248 A5 2.26615 0.00000 0.00000 0.00000 0.00001 2.26616 A6 1.78736 -0.00000 -0.00000 0.00000 -0.00000 1.78736 A7 1.78767 -0.00000 -0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 0.00000 0.00000 0.00000 0.00000 1.96260 A9 2.00995 0.00000 0.00000 0.00000 0.00000 2.00995 A10 2.12365 -0.00000 -0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 -0.00000 0.00000 0.00000 0.00000 2.14956 A12 1.92836 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A13 2.14302 0.00000 0.00000 -0.00000 0.00000 2.14303 A14 2.21180 0.00000 -0.00000 -0.00000 -0.00000 2.21180 A15 1.95290 0.00000 0.00002 0.00000 0.00002 1.95291 A16 1.91094 -0.00000 -0.00001 -0.00000 -0.00001 1.91093 A17 1.85398 -0.00000 0.00000 -0.00000 0.00000 1.85398 A18 1.92479 -0.00000 0.00000 0.00000 0.00000 1.92479 A19 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91805 A20 1.90136 0.00000 -0.00001 -0.00000 -0.00001 1.90135 A21 1.91807 -0.00000 -0.00000 -0.00000 -0.00000 1.91807 A22 1.92543 -0.00000 -0.00001 -0.00000 -0.00001 1.92542 A23 1.86602 -0.00000 -0.00000 0.00000 -0.00000 1.86601 A24 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A25 1.90637 0.00000 0.00001 0.00000 0.00001 1.90637 A26 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A27 1.93837 0.00000 0.00001 0.00000 0.00001 1.93838 A28 1.92829 -0.00000 -0.00001 0.00000 -0.00001 1.92829 A29 1.88523 -0.00000 -0.00000 -0.00000 -0.00000 1.88523 A30 1.91051 -0.00000 -0.00000 0.00000 -0.00000 1.91051 A31 1.90814 0.00000 0.00001 -0.00000 0.00001 1.90815 A32 1.89249 0.00000 -0.00001 -0.00000 -0.00001 1.89248 A33 1.91399 -0.00000 -0.00000 0.00000 -0.00000 1.91399 A34 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A35 1.92999 0.00000 0.00001 0.00000 0.00001 1.93000 A36 1.90150 -0.00000 -0.00000 -0.00000 -0.00000 1.90149 A37 1.89358 -0.00000 -0.00000 -0.00000 -0.00000 1.89358 A38 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A39 1.98376 0.00000 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3.14122 0.00000 0.00001 0.00000 0.00001 3.14123 D119 -3.14015 -0.00000 -0.00001 -0.00000 -0.00001 -3.14016 D120 0.00162 0.00000 0.00000 -0.00000 0.00000 0.00162 D121 3.13448 0.00000 0.00002 -0.00000 0.00002 3.13450 D122 0.00165 0.00000 0.00000 -0.00000 0.00000 0.00165 D123 -0.00728 0.00000 0.00001 -0.00000 0.00001 -0.00727 D124 -3.14011 -0.00000 -0.00001 -0.00000 -0.00001 -3.14012 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.280138D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003737 7.876333 6.631011 2 9 0 -2.037051 10.798949 2.859994 3 9 0 2.342081 9.517165 -0.057496 4 8 0 1.068445 8.394046 4.422439 5 7 0 1.132484 11.116157 5.112596 6 7 0 2.111618 10.809803 5.992512 7 7 0 2.806321 12.410063 4.556779 8 7 0 -0.505566 7.375448 6.475024 9 7 0 3.789945 4.382627 12.017806 10 6 0 3.088043 11.611760 5.619985 11 6 0 1.571632 12.064907 4.263023 12 6 0 -0.112551 10.386949 5.120479 13 6 0 -0.073890 9.166380 4.164605 14 6 0 -1.363290 8.304966 4.347107 15 6 0 -1.347178 7.085084 3.417925 16 6 0 -1.492516 7.846380 5.774452 17 6 0 -2.215676 7.206286 8.006547 18 6 0 -0.890180 7.013008 7.750617 19 6 0 3.003295 4.831823 11.298680 20 6 0 0.112423 6.461163 8.677373 21 6 0 -0.129328 6.399357 10.052982 22 6 0 0.812310 5.864607 10.914022 23 6 0 2.024285 5.386479 10.408578 24 6 0 2.280224 5.453546 9.037215 25 6 0 1.330384 5.986959 8.182884 26 6 0 0.038762 9.658138 2.727459 27 6 0 1.155007 9.346417 1.957306 28 6 0 1.257129 9.832208 0.665173 29 6 0 0.283167 10.631452 0.093092 30 6 0 -0.835674 10.950800 0.852042 31 6 0 -0.934603 10.461773 2.140555 32 1 0 4.037274 11.627654 6.135875 33 1 0 0.962302 12.462255 3.463931 34 1 0 0.964570 8.014205 5.312967 35 1 0 -2.224904 8.931412 4.106345 36 1 0 -2.763555 6.975175 8.907070 37 1 0 -1.054937 6.790240 10.460616 38 1 0 0.620363 5.822061 11.979909 39 1 0 3.222363 5.085637 8.647584 40 1 0 1.524215 6.036165 7.118577 41 1 0 1.941992 8.734721 2.376205 42 1 0 0.407199 10.991408 -0.920763 43 1 0 -1.632944 11.572186 0.462444 44 1 0 -0.928071 11.056579 4.845681 45 1 0 -0.261680 10.050304 6.145848 46 1 0 -0.449552 6.493839 3.603916 47 1 0 -2.225778 6.459110 3.588410 48 1 0 -1.344532 7.399024 2.372581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867930 0.000000 3 F 8.718156 5.415858 0.000000 4 O 4.661383 4.227163 4.790967 0.000000 5 N 5.469038 3.901383 5.545246 2.808969 0.000000 6 N 5.931255 5.198484 6.190850 3.064183 1.351594 7 N 7.655973 5.378942 5.465886 4.377974 2.187431 8 N 2.552660 5.209055 7.441094 2.779957 4.304919 9 N 9.347602 12.609068 13.201240 9.010419 10.004222 10 C 7.217020 5.877483 6.097342 3.983287 2.080211 11 C 6.639693 4.073540 5.074590 3.708616 1.347127 12 C 4.116292 2.997204 5.795962 2.419437 1.442886 13 C 4.041211 2.867280 4.877100 1.402822 2.481059 14 C 2.844470 2.980841 5.882154 2.434532 3.836360 15 C 3.700566 3.818377 5.621761 2.925348 5.026945 16 C 1.737349 4.184286 7.176857 2.947269 4.245011 17 C 1.721076 6.279024 9.546838 5.004204 5.905271 18 C 2.542827 6.290219 8.813906 4.101249 5.280735 19 C 8.193937 11.498830 12.302535 7.982215 9.014456 20 C 3.987575 7.568257 9.518847 4.770165 5.951229 21 C 4.706758 8.644935 10.865099 6.092328 6.946064 22 C 6.078934 9.865797 11.664287 6.971679 7.831848 23 C 6.763903 10.137574 11.256211 6.767049 7.853149 24 C 6.291260 9.239602 9.961456 5.604560 6.984634 25 C 4.976208 7.926414 9.021628 4.472542 5.981180 26 C 5.260167 2.372344 3.616784 2.351837 3.001820 27 C 6.426494 3.621316 2.344723 2.644123 3.617781 28 C 7.587599 4.074733 1.341128 4.027526 4.630727 29 C 7.819132 3.614861 2.345941 4.936183 5.113873 30 C 6.895602 2.344832 3.602874 4.786481 4.696095 31 C 5.579428 1.358923 4.057138 3.673513 3.678871 32 H 7.993335 6.950940 6.759120 4.712328 3.121944 33 H 6.840362 3.482448 4.793516 4.180949 2.135190 34 H 4.183744 4.773008 5.744415 0.973709 3.112949 35 H 2.844945 2.253081 6.207901 3.351840 4.130098 36 H 2.459719 7.191397 10.625097 6.067070 6.835561 37 H 4.432075 8.648916 11.384487 6.598524 7.218012 38 H 6.779737 10.723997 12.708943 7.995701 8.686180 39 H 7.114694 9.685018 9.807740 5.782454 7.295952 40 H 4.911852 7.314524 8.017624 3.610608 5.475741 41 H 6.580307 4.508644 2.587507 2.250826 3.716769 42 H 8.852541 4.506165 2.581160 5.977738 6.078077 43 H 7.320494 2.551362 4.504916 5.751491 5.429500 44 H 4.196398 2.288921 6.091374 3.354742 2.078625 45 H 3.532763 3.809101 6.748725 2.735427 2.036504 46 H 4.195052 4.648392 5.508144 2.566141 5.113196 47 H 3.445456 4.404590 6.596186 3.910433 5.940467 48 H 4.595108 3.503805 4.897235 3.318802 5.240264 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344797 6.324209 0.000000 9 N 8.968252 11.003371 7.624358 0.000000 10 C 1.317315 1.359068 5.620628 9.679108 0.000000 11 C 2.204088 1.315250 5.585583 11.138896 2.084753 12 C 2.426144 3.595909 3.325417 9.942560 3.463159 13 C 3.289152 4.355559 2.954966 9.974281 4.253920 14 C 4.588741 5.855036 2.475424 10.038934 5.689418 15 C 5.697832 6.848645 3.184098 10.375513 6.709027 16 C 4.671102 6.386699 1.298710 8.881523 5.931565 17 C 5.980564 8.012531 2.301880 7.754401 7.296117 18 C 5.149502 7.279624 1.380734 6.857943 6.443164 19 C 8.042807 10.145035 6.484580 1.156607 8.844336 20 C 5.487798 7.721774 2.463365 5.385441 6.688092 21 C 6.400101 8.657649 3.727746 4.825809 7.561223 22 C 7.096790 9.339894 4.870743 3.504414 8.138522 23 C 6.994406 9.175286 5.082223 2.591310 7.925675 24 C 6.163452 8.291213 4.244897 3.508569 7.088979 25 C 5.354240 7.522187 2.866252 4.830108 6.426212 26 C 4.035298 4.310323 4.421676 11.323116 4.634810 27 C 4.397669 4.343964 5.201154 11.523705 4.720554 28 C 5.483282 4.918326 6.549591 12.845053 5.573977 29 C 6.178851 5.427178 7.207824 13.912014 6.274941 30 C 5.927127 5.396170 6.671585 13.755419 6.210130 31 C 4.923226 4.860913 5.338268 12.523477 5.441561 32 H 2.097042 2.149641 6.231668 9.335347 1.080478 33 H 3.231910 2.144165 6.090725 12.101436 3.144947 34 H 3.097235 4.825706 1.979820 8.131787 4.188770 35 H 5.088359 6.133281 3.314783 10.929825 6.140259 36 H 6.853199 8.915524 3.342690 7.703659 8.157454 37 H 6.793225 9.019258 4.065614 5.629772 7.990184 38 H 7.934125 10.162827 5.829621 3.481330 8.947552 39 H 6.406969 8.399703 4.884742 3.489236 7.195462 40 H 4.939705 6.988075 2.515522 5.645367 5.981521 41 H 4.172818 4.360058 4.963717 10.738535 4.484740 42 H 7.122597 6.145879 8.282873 14.917290 7.095995 43 H 6.721951 6.096941 7.418539 14.650048 6.992105 44 H 3.258193 3.982596 4.047715 10.873853 4.127584 45 H 2.496576 4.184045 2.706047 9.111428 3.733004 46 H 5.558104 6.819850 3.003936 9.655263 6.540047 47 H 6.597062 7.853254 3.483008 10.561981 7.675532 48 H 6.056590 6.863732 4.187417 11.335426 6.923908 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334499 1.550799 0.000000 14 C 4.770534 2.548943 1.561376 0.000000 15 C 5.833719 3.914755 2.551585 1.533542 0.000000 16 C 5.428571 2.964199 2.519227 1.504763 2.480709 17 C 7.208598 4.782170 4.815573 3.914736 4.671663 18 C 6.614039 4.348081 4.261786 3.671085 4.357323 19 C 10.191547 8.873448 8.896767 8.913705 9.279552 20 C 7.281327 5.302255 5.264787 4.932396 5.493770 21 C 8.277401 6.342773 6.506342 6.140930 6.780662 22 C 9.124477 7.407570 7.565824 7.335731 7.895849 23 C 9.087032 7.585168 7.594550 7.532241 7.944889 24 C 8.185665 6.738298 6.562722 6.588087 6.884503 25 C 7.236365 5.551604 5.312935 5.228979 5.574949 26 C 3.240399 2.506114 1.523124 2.533789 3.003028 27 C 3.588885 3.563015 2.532740 3.624581 3.675317 28 C 4.245984 4.693987 3.802758 4.770295 4.680464 29 C 4.593829 5.048861 4.341791 5.120548 5.127306 30 C 4.321012 4.365820 3.838951 4.415235 4.667885 31 C 3.654602 3.092137 2.552577 3.115199 3.633720 32 H 3.127005 4.448756 5.181259 6.588326 7.550796 33 H 1.080609 2.864674 3.525256 4.844733 5.852331 34 H 4.228368 2.612883 1.929934 2.536998 3.130276 35 H 4.925143 2.758458 2.164594 1.092145 2.157139 36 H 8.140418 5.745111 5.875939 4.952004 5.670002 37 H 8.551674 6.507032 6.800607 6.305907 7.054916 38 H 9.971378 8.272071 8.529094 8.267972 8.875473 39 H 8.405921 7.187909 6.900352 7.063030 7.226882 40 H 6.670995 5.059716 4.591094 4.600672 4.799995 41 H 3.845437 3.805528 2.729191 3.872213 3.824280 42 H 5.420327 6.093613 5.424310 6.172687 6.096016 43 H 4.995647 5.041198 4.682366 5.083115 5.380577 44 H 2.757668 1.090408 2.183195 2.830082 4.241097 45 H 3.311297 1.089473 2.177593 2.737740 4.172817 46 H 5.962919 4.191639 2.756442 2.160423 1.090824 47 H 6.804439 4.716024 3.505986 2.174095 1.092175 48 H 5.817925 4.242219 2.819474 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611646 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228846 0.000000 21 C 4.717836 3.031812 2.501270 3.717828 1.398058 22 C 5.971166 4.407064 3.771529 2.452553 2.418330 23 C 6.316180 5.201800 4.266669 1.434707 2.794143 24 C 5.532164 4.934318 3.760148 2.454301 2.417465 25 C 4.150513 3.753984 2.484056 3.720369 1.397432 26 C 3.861534 6.242023 5.752544 10.273636 6.754817 27 C 4.881607 7.248102 6.571913 10.538453 7.387217 28 C 6.132601 8.535316 7.922269 11.879580 8.767534 29 C 6.571722 8.977681 8.550297 12.907362 9.545174 30 C 5.856533 8.192236 7.943520 12.700858 9.071468 31 C 4.511846 6.830023 6.585495 11.448782 7.735058 32 H 6.708743 7.883356 6.941336 8.596917 6.968235 33 H 5.715850 7.639380 7.176466 11.125306 7.994709 34 H 2.505674 4.245241 3.222519 7.079032 3.802278 35 H 2.120440 4.264706 4.329259 9.791341 5.697326 36 H 3.491108 1.079132 2.201897 6.600781 2.930567 37 H 4.823592 2.746428 2.724127 4.583338 2.156613 38 H 6.860745 5.074131 4.646182 2.668897 3.401941 39 H 6.173060 5.871997 4.629505 2.672212 3.400688 40 H 3.766194 4.018017 2.680112 4.594711 2.145605 41 H 4.912542 7.164012 6.314253 9.796404 6.944141 42 H 7.637147 10.045073 9.628276 13.928208 10.617637 43 H 6.489898 8.735797 8.628747 13.577599 9.831273 44 H 3.389187 5.145265 4.979011 9.790015 6.073083 45 H 2.551504 3.920299 3.492200 8.027719 4.408004 46 H 2.761950 4.796867 4.202240 8.596152 5.104590 47 H 2.690906 4.480883 4.406200 9.457247 5.600423 48 H 3.434349 5.704175 5.410981 10.255211 6.538555 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019427 9.055886 9.010492 7.906691 6.701307 27 C 8.710606 9.615779 9.373407 8.157553 7.076337 28 C 10.091467 10.999029 10.737178 9.503184 8.444365 29 C 10.829599 11.836188 11.702585 10.525982 9.386838 30 C 10.289405 11.394238 11.422277 10.340487 9.114427 31 C 8.930745 10.057801 10.142674 9.109411 7.852635 32 H 7.748510 8.151306 7.826902 7.044474 6.582929 33 H 9.020310 9.952654 9.971086 9.050990 8.020815 34 H 5.125631 6.001314 5.830368 4.707222 3.532700 35 H 6.794501 8.060672 8.386913 7.530286 6.158575 36 H 2.929818 4.248297 5.263259 5.269915 4.273331 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146708 1.083867 2.151699 3.398587 3.866357 39 H 3.864562 3.398807 2.151046 1.083880 2.146604 40 H 3.387750 3.865442 3.390615 2.142933 1.082932 41 H 8.287171 9.077888 8.702673 7.433005 6.453045 42 H 11.907892 12.903889 12.743005 11.547184 10.429438 43 H 10.999884 12.156941 12.270448 11.237319 9.979042 44 H 7.031621 8.173754 8.474212 7.697797 6.476001 45 H 5.349078 6.434982 6.719209 5.995954 4.816114 46 H 6.457703 7.444856 7.324585 6.168842 4.938831 47 H 6.796276 7.952862 8.107298 7.141757 5.829101 48 H 7.839938 8.942182 8.942959 7.832055 6.550476 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383716 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611096 5.565245 6.393858 7.183382 7.219602 33 H 3.042760 3.466339 3.851898 3.895590 3.512717 34 H 3.200702 3.615456 4.999272 5.878894 5.635985 35 H 2.748389 4.026710 4.977716 5.028595 4.074110 36 H 7.296497 8.323289 9.605073 10.016841 9.187263 37 H 8.320020 9.150092 10.514273 11.136921 10.472966 38 H 10.033025 10.637646 12.021232 12.827329 12.339102 39 H 8.129635 8.196831 9.492681 10.610103 10.565902 40 H 5.882787 6.142704 7.491843 8.486125 8.306153 41 H 2.144379 1.081201 2.145029 3.400279 3.866459 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166306 1.083303 44 H 2.716113 3.950516 4.873483 4.922899 3.996108 45 H 3.453903 4.477314 5.691410 6.104953 5.400439 46 H 3.319551 3.663759 4.763788 5.475638 5.252276 47 H 4.012874 4.735688 5.661603 5.993371 5.440163 48 H 2.672646 3.195698 3.950224 4.277157 3.896933 31 32 33 34 35 31 C 0.000000 32 H 6.483936 0.000000 33 H 3.058022 4.158281 0.000000 34 H 4.434146 4.814115 4.817063 0.000000 35 H 2.805568 7.113620 4.799775 3.531282 0.000000 36 H 7.828612 8.693467 8.580083 5.281674 5.211907 37 H 9.094946 8.248307 9.230093 5.663461 6.806629 38 H 10.988982 8.918124 10.804212 7.026527 8.930656 39 H 9.408753 7.054840 9.294764 4.979338 8.067562 40 H 7.100176 6.208537 7.413961 2.736069 5.613545 41 H 3.363486 5.185980 4.004679 3.177903 4.516093 42 H 3.384171 7.961055 4.658011 6.930642 6.036834 43 H 2.129966 8.021364 4.066504 6.552396 4.538956 44 H 2.769755 5.161916 2.731057 3.613376 2.597062 45 H 4.082218 4.579207 3.808979 2.518547 3.043968 46 H 4.256901 7.273134 6.134730 2.689258 3.057134 47 H 4.448003 8.510538 6.798316 3.945978 2.525971 48 H 3.098760 7.810732 5.669995 3.788968 2.475723 36 37 38 39 40 36 H 0.000000 37 H 2.316697 0.000000 38 H 4.714119 2.460132 0.000000 39 H 6.282428 4.948540 4.291517 0.000000 40 H 4.739770 4.288342 4.949276 2.474888 0.000000 41 H 8.239561 8.838568 10.122323 7.367860 5.472370 42 H 11.080168 12.219797 13.899458 11.591227 9.509635 43 H 9.681039 11.097952 13.068793 11.517198 9.215167 44 H 6.043322 7.053030 8.983041 8.205651 6.031941 45 H 4.831164 5.465757 7.258947 6.560881 4.499882 46 H 5.806009 6.889752 8.470730 6.395668 4.056854 47 H 5.370631 6.979093 8.883896 7.560682 5.167535 48 H 6.700211 8.116083 9.932189 8.098392 5.710655 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532340 0.000000 44 H 4.441463 5.919381 4.469392 0.000000 45 H 4.560387 7.160312 6.041322 1.774007 0.000000 46 H 3.499758 6.436992 6.087600 4.752847 4.375518 47 H 4.900831 6.914256 6.022180 4.939786 4.826473 48 H 3.547582 5.178793 4.598596 4.434791 4.737025 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338055 0.0735402 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1353776560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0942710821 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000013 -0.000003 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000029 0.000012 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000411 -0.000000194 2 9 -0.000000043 -0.000000117 -0.000000082 3 9 0.000000305 0.000000315 0.000000224 4 8 0.000000099 0.000000052 0.000000062 5 7 -0.000000117 -0.000000398 0.000000184 6 7 -0.000000213 0.000000419 0.000000285 7 7 -0.000000382 0.000000182 0.000000482 8 7 0.000000212 0.000000005 0.000000058 9 7 0.000000049 0.000000107 0.000000120 10 6 -0.000000264 0.000000114 0.000000116 11 6 -0.000000034 0.000000307 0.000000115 12 6 -0.000000285 -0.000000085 -0.000000071 13 6 0.000000067 -0.000000001 -0.000000020 14 6 0.000000126 -0.000000030 -0.000000219 15 6 0.000000401 -0.000000068 -0.000000122 16 6 0.000000059 -0.000000290 -0.000000182 17 6 0.000000116 -0.000000239 -0.000000262 18 6 -0.000000234 -0.000000234 -0.000000166 19 6 -0.000000476 0.000000009 0.000000276 20 6 -0.000000049 -0.000000143 -0.000000147 21 6 -0.000000147 -0.000000175 -0.000000223 22 6 -0.000000229 -0.000000101 -0.000000001 23 6 0.000000046 0.000000021 -0.000000140 24 6 -0.000000140 0.000000116 0.000000008 25 6 -0.000000045 0.000000053 0.000000070 26 6 0.000000275 0.000000074 0.000000129 27 6 0.000000154 0.000000145 0.000000151 28 6 0.000000270 0.000000251 0.000000063 29 6 0.000000196 0.000000134 0.000000101 30 6 0.000000228 0.000000007 -0.000000065 31 6 0.000000110 -0.000000035 -0.000000154 32 1 -0.000000359 0.000000311 0.000000358 33 1 -0.000000209 0.000000105 0.000000159 34 1 0.000000040 0.000000152 -0.000000018 35 1 -0.000000051 -0.000000123 -0.000000271 36 1 -0.000000166 -0.000000362 -0.000000293 37 1 -0.000000258 -0.000000237 -0.000000132 38 1 -0.000000285 -0.000000136 -0.000000031 39 1 0.000000023 0.000000154 0.000000122 40 1 0.000000076 0.000000025 0.000000067 41 1 0.000000262 0.000000234 0.000000132 42 1 0.000000311 0.000000193 0.000000105 43 1 0.000000112 -0.000000008 -0.000000058 44 1 -0.000000318 -0.000000120 -0.000000092 45 1 -0.000000149 -0.000000037 0.000000058 46 1 0.000000308 0.000000031 -0.000000132 47 1 0.000000294 -0.000000139 -0.000000221 48 1 0.000000350 -0.000000029 -0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000482 RMS 0.000000194 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 0.000000063 Search for a local minimum. Step number 111 out of a maximum of 288 All quantities 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 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 DE= -5.00D-10 DEPred=-5.28D-10 R= 9.47D-01 Trust test= 9.47D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00074 0.00136 0.00225 0.00344 0.00522 Eigenvalues --- 0.00713 0.00842 0.00926 0.01060 0.01403 Eigenvalues --- 0.01527 0.01691 0.01847 0.01883 0.01961 Eigenvalues --- 0.02078 0.02093 0.02153 0.02167 0.02180 Eigenvalues --- 0.02207 0.02212 0.02224 0.02243 0.02279 Eigenvalues --- 0.02311 0.02356 0.02408 0.02517 0.02566 Eigenvalues --- 0.02691 0.02963 0.03038 0.03766 0.04302 Eigenvalues --- 0.04860 0.05027 0.05175 0.05219 0.05464 Eigenvalues --- 0.05574 0.05680 0.05714 0.06001 0.06820 Eigenvalues --- 0.07850 0.08360 0.08537 0.09405 0.11354 Eigenvalues --- 0.12669 0.12927 0.14808 0.14868 0.15281 Eigenvalues --- 0.15397 0.15481 0.15678 0.15868 0.15911 Eigenvalues --- 0.15968 0.15996 0.16079 0.16245 0.17340 Eigenvalues --- 0.18073 0.18839 0.19422 0.20264 0.20529 Eigenvalues --- 0.21677 0.21950 0.22360 0.22502 0.22915 Eigenvalues --- 0.23178 0.23317 0.23564 0.24138 0.24368 Eigenvalues --- 0.24934 0.25244 0.25314 0.25885 0.26871 Eigenvalues --- 0.27021 0.27649 0.29754 0.30158 0.30580 Eigenvalues --- 0.31837 0.32644 0.33319 0.33890 0.34289 Eigenvalues --- 0.34443 0.34726 0.34799 0.35461 0.35486 Eigenvalues --- 0.35564 0.35595 0.35686 0.35792 0.35810 Eigenvalues --- 0.35998 0.36162 0.36320 0.36754 0.37298 Eigenvalues --- 0.37507 0.38331 0.40455 0.41191 0.41686 Eigenvalues --- 0.42789 0.43072 0.43441 0.44471 0.44950 Eigenvalues --- 0.45645 0.46128 0.46939 0.47504 0.47932 Eigenvalues --- 0.48499 0.48975 0.50116 0.50855 0.51216 Eigenvalues --- 0.51953 0.52599 0.53370 0.55889 0.56462 Eigenvalues --- 0.63923 0.64809 1.28124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-4.59468660D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41777397D-04 Quartic linear search produced a step of -0.02695. Iteration 1 RMS(Cart)= 0.00000903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 -0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 -0.00000 -0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 0.00000 -0.00000 0.00000 0.00000 2.56799 R4 2.53436 -0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 -0.00000 -0.00000 0.00000 0.00000 2.65095 R6 1.84004 -0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55414 -0.00000 0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 0.00000 -0.00000 0.00000 0.00000 2.54570 R9 2.72666 -0.00000 -0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 -0.00000 0.00000 -0.00000 0.00000 2.48936 R11 2.56827 -0.00000 -0.00000 -0.00000 -0.00000 2.56827 R12 2.48546 -0.00000 -0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 -0.00000 0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 0.00000 -0.00000 0.00000 0.00000 2.04206 R18 2.93059 -0.00000 -0.00000 -0.00000 -0.00000 2.93058 R19 2.06057 0.00000 -0.00000 0.00000 0.00000 2.06057 R20 2.05881 0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95057 -0.00000 -0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 -0.00000 -0.00000 0.00000 0.00000 2.87829 R23 2.89797 -0.00000 -0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 0.00000 -0.00000 0.00000 0.00000 2.84359 R25 2.06385 0.00000 -0.00000 0.00000 -0.00000 2.06385 R26 2.06136 -0.00000 -0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 0.00000 0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 -0.00000 -0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 0.00000 0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 -0.00000 0.00000 -0.00000 -0.00000 2.78286 R32 2.71120 0.00000 -0.00000 0.00000 0.00000 2.71120 R33 2.64195 -0.00000 -0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 -0.00000 0.00000 0.00000 0.00000 2.64076 R35 2.61441 -0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64086 0.00000 -0.00000 0.00000 0.00000 2.64086 R38 2.04821 0.00000 -0.00000 0.00000 0.00000 2.04821 R39 2.63929 -0.00000 0.00000 0.00000 0.00000 2.63929 R40 2.61617 -0.00000 -0.00000 0.00000 0.00000 2.61617 R41 2.04824 -0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 -0.00000 0.00000 0.00000 0.00000 2.04645 R43 2.62958 -0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63054 0.00000 -0.00000 0.00000 0.00000 2.63054 R45 2.61577 -0.00000 0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 -0.00000 0.00000 0.00000 0.00000 2.61484 R48 2.62515 -0.00000 -0.00000 0.00000 -0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 0.00000 0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 0.00000 0.00000 2.61111 R51 2.04715 0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 -0.00000 0.00000 0.00000 0.00000 1.55983 A2 1.87129 -0.00000 -0.00000 0.00000 0.00000 1.87130 A3 1.91139 -0.00000 -0.00000 0.00000 0.00000 1.91139 A4 2.10248 0.00000 0.00000 0.00000 0.00000 2.10248 A5 2.26616 -0.00000 -0.00000 -0.00000 -0.00000 2.26616 A6 1.78736 0.00000 0.00000 -0.00000 -0.00000 1.78736 A7 1.78766 0.00000 0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 -0.00000 -0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 0.00000 -0.00000 0.00000 0.00000 2.00995 A10 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 -0.00000 -0.00000 -0.00000 -0.00000 2.14956 A12 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 -0.00000 -0.00000 -0.00000 -0.00000 2.14303 A14 2.21180 0.00000 0.00000 0.00000 0.00000 2.21180 A15 1.95291 -0.00000 -0.00000 -0.00000 -0.00000 1.95291 A16 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A17 1.85398 0.00000 -0.00000 0.00000 0.00000 1.85398 A18 1.92479 -0.00000 -0.00000 -0.00000 -0.00000 1.92479 A19 1.91805 0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.90135 -0.00000 0.00000 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0.00000 3.13962 D100 0.00323 0.00000 0.00000 -0.00000 0.00000 0.00323 D101 -3.11103 -0.00000 0.00000 -0.00000 -0.00000 -3.11103 D102 0.01924 -0.00000 0.00000 -0.00000 -0.00000 0.01924 D103 -0.00133 0.00000 0.00000 -0.00000 -0.00000 -0.00133 D104 3.12895 -0.00000 -0.00000 0.00000 -0.00000 3.12895 D105 -0.02424 0.00000 0.00000 -0.00000 -0.00000 -0.02425 D106 3.10848 -0.00000 -0.00000 0.00000 0.00000 3.10848 D107 -3.13342 -0.00000 0.00000 -0.00000 -0.00000 -3.13342 D108 -0.00070 -0.00000 -0.00000 0.00000 0.00000 -0.00070 D109 -3.14079 0.00000 -0.00000 0.00000 0.00000 -3.14079 D110 0.00246 0.00000 -0.00000 0.00000 0.00000 0.00246 D111 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D112 -3.12774 0.00000 0.00000 -0.00000 -0.00000 -3.12774 D113 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D114 -0.00177 -0.00000 -0.00000 -0.00000 -0.00000 -0.00177 D115 -0.00148 -0.00000 -0.00000 0.00000 0.00000 -0.00148 D116 3.13816 -0.00000 -0.00000 0.00000 0.00000 3.13816 D117 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D118 3.14123 -0.00000 -0.00000 0.00000 0.00000 3.14123 D119 -3.14016 0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 0.00162 0.00000 -0.00000 0.00000 0.00000 0.00162 D121 3.13450 -0.00000 -0.00000 0.00000 0.00000 3.13450 D122 0.00165 0.00000 -0.00000 -0.00000 -0.00000 0.00165 D123 -0.00727 0.00000 -0.00000 0.00000 0.00000 -0.00727 D124 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.220327D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003737 7.876332 6.631012 2 9 0 -2.037058 10.798938 2.859987 3 9 0 2.342088 9.517174 -0.057491 4 8 0 1.068445 8.394047 4.422443 5 7 0 1.132481 11.116155 5.112598 6 7 0 2.111611 10.809799 5.992516 7 7 0 2.806321 12.410060 4.556786 8 7 0 -0.505566 7.375448 6.475025 9 7 0 3.789952 4.382625 12.017796 10 6 0 3.088039 11.611755 5.619993 11 6 0 1.571632 12.064907 4.263027 12 6 0 -0.112556 10.386950 5.120477 13 6 0 -0.073891 9.166380 4.164605 14 6 0 -1.363290 8.304965 4.347107 15 6 0 -1.347175 7.085085 3.417924 16 6 0 -1.492516 7.846379 5.774452 17 6 0 -2.215676 7.206288 8.006548 18 6 0 -0.890180 7.013010 7.750617 19 6 0 3.003296 4.831821 11.298676 20 6 0 0.112424 6.461164 8.677372 21 6 0 -0.129322 6.399371 10.052983 22 6 0 0.812316 5.864620 10.914022 23 6 0 2.024285 5.386477 10.408575 24 6 0 2.280218 5.453532 9.037209 25 6 0 1.330378 5.986947 8.182880 26 6 0 0.038763 9.658139 2.727459 27 6 0 1.155011 9.346423 1.957309 28 6 0 1.257134 9.832214 0.665176 29 6 0 0.283169 10.631452 0.093092 30 6 0 -0.835675 10.950796 0.852040 31 6 0 -0.934604 10.461770 2.140553 32 1 0 4.037268 11.627648 6.135886 33 1 0 0.962304 12.462257 3.463935 34 1 0 0.964571 8.014210 5.312973 35 1 0 -2.224906 8.931409 4.106344 36 1 0 -2.763553 6.975179 8.907073 37 1 0 -1.054925 6.790267 10.460617 38 1 0 0.620375 5.822084 11.979910 39 1 0 3.222352 5.085612 8.647577 40 1 0 1.524203 6.036144 7.118571 41 1 0 1.941998 8.734731 2.376210 42 1 0 0.407202 10.991406 -0.920763 43 1 0 -1.632948 11.572176 0.462438 44 1 0 -0.928073 11.056580 4.845673 45 1 0 -0.261691 10.050306 6.145846 46 1 0 -0.449544 6.493845 3.603911 47 1 0 -2.225771 6.459106 3.588413 48 1 0 -1.344536 7.399025 2.372580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867927 0.000000 3 F 8.718158 5.415858 0.000000 4 O 4.661381 4.227164 4.790969 0.000000 5 N 5.469034 3.901392 5.545242 2.808966 0.000000 6 N 5.931247 5.198491 6.190847 3.064177 1.351594 7 N 7.655969 5.378955 5.465881 4.377969 2.187431 8 N 2.552661 5.209054 7.441094 2.779954 4.304915 9 N 9.347602 12.609068 13.201230 9.010411 10.004217 10 C 7.217013 5.877493 6.097338 3.983281 2.080210 11 C 6.639692 4.073554 5.074586 3.708614 1.347128 12 C 4.116290 2.997209 5.795959 2.419437 1.442885 13 C 4.041211 2.867281 4.877100 1.402822 2.481057 14 C 2.844471 2.980837 5.882156 2.434532 3.836358 15 C 3.700568 3.818368 5.621763 2.925347 5.026941 16 C 1.737349 4.184284 7.176858 2.947268 4.245009 17 C 1.721075 6.279023 9.546838 5.004201 5.905266 18 C 2.542826 6.290218 8.813906 4.101246 5.280730 19 C 8.193936 11.498831 12.302530 7.982210 9.014453 20 C 3.987574 7.568257 9.518845 4.770160 5.951224 21 C 4.706757 8.644931 10.865093 6.092319 6.946050 22 C 6.078933 9.865795 11.664281 6.971671 7.831835 23 C 6.763902 10.137575 11.256207 6.767044 7.853146 24 C 6.291258 9.239605 9.961455 5.604560 6.984639 25 C 4.976206 7.926416 9.021628 4.472542 5.981185 26 C 5.260167 2.372344 3.616784 2.351838 3.001819 27 C 6.426496 3.621316 2.344723 2.644125 3.617776 28 C 7.587601 4.074733 1.341128 4.027528 4.630724 29 C 7.819133 3.614861 2.345941 4.936185 5.113874 30 C 6.895603 2.344832 3.602873 4.786483 4.696098 31 C 5.579428 1.358923 4.057138 3.673514 3.678874 32 H 7.993327 6.950950 6.759116 4.712321 3.121943 33 H 6.840363 3.482464 4.793512 4.180949 2.135191 34 H 4.183743 4.773010 5.744418 0.973709 3.112942 35 H 2.844946 2.253076 6.207903 3.351840 4.130098 36 H 2.459719 7.191395 10.625098 6.067067 6.835554 37 H 4.432075 8.648908 11.384477 6.598512 7.217989 38 H 6.779738 10.723993 12.708934 7.995691 8.686163 39 H 7.114692 9.685023 9.807742 5.782457 7.295964 40 H 4.911848 7.314528 8.017629 3.610614 5.475755 41 H 6.580310 4.508645 2.587506 2.250829 3.716762 42 H 8.852542 4.506166 2.581160 5.977740 6.078079 43 H 7.320493 2.551361 4.504916 5.751492 5.429506 44 H 4.196402 2.288924 6.091366 3.354741 2.078625 45 H 3.532756 3.809101 6.748725 2.735430 2.036505 46 H 4.195058 4.648381 5.508138 2.566135 5.113188 47 H 3.445456 4.404584 6.596190 3.910430 5.940463 48 H 4.595107 3.503792 4.897243 3.318807 5.240264 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344789 6.324203 0.000000 9 N 8.968244 11.003360 7.624355 0.000000 10 C 1.317315 1.359068 5.620620 9.679096 0.000000 11 C 2.204088 1.315250 5.585580 11.138889 2.084753 12 C 2.426143 3.595909 3.325417 9.942560 3.463158 13 C 3.289149 4.355557 2.954965 9.974277 4.253917 14 C 4.588736 5.855034 2.475424 10.038931 5.689413 15 C 5.697826 6.848641 3.184098 10.375508 6.709021 16 C 4.671097 6.386696 1.298711 8.881521 5.931560 17 C 5.980554 8.012524 2.301881 7.754403 7.296107 18 C 5.149493 7.279617 1.380734 6.857943 6.443155 19 C 8.042802 10.145027 6.484579 1.156607 8.844327 20 C 5.487788 7.721765 2.463363 5.385442 6.688081 21 C 6.400082 8.657630 3.727744 4.825813 7.561201 22 C 7.096773 9.339876 4.870741 3.504418 8.138502 23 C 6.994400 9.175278 5.082221 2.591311 7.925665 24 C 6.163456 8.291216 4.244896 3.508567 7.088981 25 C 5.354244 7.522190 2.866251 4.830108 6.426214 26 C 4.035296 4.310322 4.421676 11.323111 4.634808 27 C 4.397664 4.343958 5.201155 11.523698 4.720548 28 C 5.483280 4.918323 6.549591 12.845045 5.573975 29 C 6.178852 5.427182 7.207824 13.912008 6.274944 30 C 5.927130 5.396177 6.671585 13.755414 6.210135 31 C 4.923228 4.860919 5.338267 12.523473 5.441565 32 H 2.097042 2.149640 6.231658 9.335331 1.080478 33 H 3.231911 2.144166 6.090724 12.101430 3.144947 34 H 3.097225 4.825698 1.979819 8.131780 4.188760 35 H 5.088356 6.133282 3.314784 10.929824 6.140258 36 H 6.853187 8.915516 3.342691 7.703660 8.157442 37 H 6.793197 9.019230 4.065610 5.629777 7.990153 38 H 7.934102 10.162803 5.829619 3.481336 8.947525 39 H 6.406981 8.399713 4.884742 3.489232 7.195473 40 H 4.939720 6.988088 2.515522 5.645365 5.981534 41 H 4.172810 4.360046 4.963718 10.738526 4.484730 42 H 7.122599 6.145884 8.282873 14.917283 7.096000 43 H 6.721957 6.096953 7.418538 14.650044 6.992114 44 H 3.258194 3.982595 4.047719 10.873858 4.127584 45 H 2.496578 4.184046 2.706049 9.111434 3.733006 46 H 5.558094 6.819840 3.003940 9.655260 6.540036 47 H 6.597054 7.853250 3.483004 10.561970 7.675525 48 H 6.056588 6.863733 4.187419 11.335424 6.923907 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334499 1.550799 0.000000 14 C 4.770534 2.548941 1.561376 0.000000 15 C 5.833717 3.914752 2.551583 1.533541 0.000000 16 C 5.428571 2.964199 2.519228 1.504763 2.480708 17 C 7.208594 4.782168 4.815571 3.914736 4.671665 18 C 6.614035 4.348081 4.261785 3.671085 4.357323 19 C 10.191543 8.873451 8.896766 8.913704 9.279550 20 C 7.281322 5.302255 5.264785 4.932395 5.493768 21 C 8.277386 6.342766 6.506336 6.140927 6.780662 22 C 9.124464 7.407565 7.565818 7.335729 7.895848 23 C 9.087028 7.585170 7.594549 7.532240 7.944886 24 C 8.185670 6.738306 6.562723 6.588086 6.884497 25 C 7.236370 5.551612 5.312937 5.228978 5.574944 26 C 3.240399 2.506112 1.523124 2.533790 3.003027 27 C 3.588880 3.563012 2.532740 3.624584 3.675320 28 C 4.245982 4.693985 3.802758 4.770296 4.680466 29 C 4.593832 5.048860 4.341791 5.120549 5.127305 30 C 4.321019 4.365820 3.838951 4.415234 4.667881 31 C 3.654609 3.092137 2.552577 3.115198 3.633716 32 H 3.127004 4.448755 5.181256 6.588321 7.550789 33 H 1.080609 2.864673 3.525257 4.844735 5.852332 34 H 4.228363 2.612882 1.929935 2.537001 3.130279 35 H 4.925145 2.758458 2.164595 1.092145 2.157138 36 H 8.140412 5.745109 5.875938 4.952005 5.670005 37 H 8.551652 6.507018 6.800596 6.305903 7.054917 38 H 9.971360 8.272062 8.529086 8.267969 8.875474 39 H 8.405933 7.187922 6.900356 7.063030 7.226876 40 H 6.671009 5.059731 4.591100 4.600672 4.799987 41 H 3.845429 3.805525 2.729192 3.872217 3.824285 42 H 5.420331 6.093612 5.424311 6.172687 6.096014 43 H 4.995657 5.041198 4.682366 5.083113 5.380571 44 H 2.757666 1.090408 2.183193 2.830082 4.241094 45 H 3.311298 1.089473 2.177593 2.737736 4.172814 46 H 5.962911 4.191634 2.756435 2.160423 1.090824 47 H 6.804438 4.716022 3.505983 2.174094 1.092175 48 H 5.817927 4.242217 2.819475 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734141 6.611647 5.701356 0.000000 20 C 3.594662 2.534810 1.472624 4.228846 0.000000 21 C 4.717834 3.031812 2.501269 3.717830 1.398058 22 C 5.971165 4.407064 3.771528 2.452555 2.418330 23 C 6.316178 5.201799 4.266668 1.434708 2.794143 24 C 5.532163 4.934316 3.760148 2.454302 2.417465 25 C 4.150512 3.753982 2.484056 3.720370 1.397432 26 C 3.861535 6.242022 5.752543 10.273634 6.754815 27 C 4.881609 7.248103 6.571913 10.538450 7.387215 28 C 6.132603 8.535317 7.922269 11.879576 8.767532 29 C 6.571723 8.977682 8.550297 12.907360 9.545172 30 C 5.856533 8.192236 7.943519 12.700857 9.071466 31 C 4.511846 6.830022 6.585495 11.448782 7.735057 32 H 6.708736 7.883344 6.941325 8.596905 6.968221 33 H 5.715852 7.639378 7.176464 11.125303 7.994706 34 H 2.505675 4.245239 3.222516 7.079028 3.802273 35 H 2.120441 4.264707 4.329258 9.791341 5.697325 36 H 3.491108 1.079132 2.201897 6.600781 2.930566 37 H 4.823589 2.746429 2.724125 4.583341 2.156612 38 H 6.860743 5.074132 4.646182 2.668898 3.401941 39 H 6.173060 5.871996 4.629505 2.672213 3.400689 40 H 3.766192 4.018014 2.680111 4.594713 2.145605 41 H 4.912546 7.164014 6.314254 9.796400 6.944140 42 H 7.637148 10.045073 9.628275 13.928205 10.617635 43 H 6.489898 8.735797 8.628746 13.577599 9.831271 44 H 3.389191 5.145269 4.979015 9.790022 6.073087 45 H 2.551502 3.920294 3.492200 8.027726 4.408007 46 H 2.761953 4.796875 4.202245 8.596152 5.104594 47 H 2.690902 4.480882 4.406195 9.457238 5.600416 48 H 3.434349 5.704176 5.410982 10.255212 6.538556 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780699 2.417882 1.396654 0.000000 25 C 2.407925 2.782533 2.407445 1.384415 0.000000 26 C 8.019421 9.055881 9.010490 7.906692 6.701309 27 C 8.710600 9.615773 9.373404 8.157553 7.076339 28 C 10.091461 10.999023 10.737175 9.503184 8.444366 29 C 10.829593 11.836183 11.702583 10.525982 9.386839 30 C 10.289400 11.394233 11.422276 10.340488 9.114428 31 C 8.930740 10.057797 10.142673 9.109412 7.852637 32 H 7.748484 8.151282 7.826889 7.044474 6.582929 33 H 9.020299 9.952643 9.971083 9.050995 8.020821 34 H 5.125622 6.001306 5.830363 4.707221 3.532701 35 H 6.794498 8.060670 8.386912 7.530286 6.158575 36 H 2.929819 4.248298 5.263257 5.269912 4.273328 37 H 1.084300 2.132836 3.384504 3.864729 3.394566 38 H 2.146708 1.083868 2.151700 3.398588 3.866358 39 H 3.864563 3.398808 2.151046 1.083880 2.146605 40 H 3.387750 3.865443 3.390616 2.142934 1.082932 41 H 8.287165 9.077882 8.702670 7.433005 6.453047 42 H 11.907886 12.903883 12.743002 11.547184 10.429439 43 H 10.999880 12.156937 12.270447 11.237320 9.979043 44 H 7.031620 8.173754 8.474217 7.697808 6.476012 45 H 5.349072 6.434979 6.719215 5.995967 4.816127 46 H 6.457708 7.444860 7.324585 6.168839 4.938828 47 H 6.796273 7.952857 8.107288 7.141743 5.829087 48 H 7.839939 8.942183 8.942959 7.832053 6.550474 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401613 1.384207 0.000000 29 C 2.819037 2.426255 1.383716 0.000000 30 C 2.439837 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611094 5.565240 6.393856 7.183385 7.219607 33 H 3.042762 3.466335 3.851896 3.895594 3.512725 34 H 3.200704 3.615458 4.999275 5.878897 5.635987 35 H 2.748391 4.026713 4.977718 5.028596 4.074110 36 H 7.296497 8.323290 9.605073 10.016842 9.187263 37 H 8.320011 9.150082 10.514263 11.136911 10.472957 38 H 10.033018 10.637638 12.021224 12.827322 12.339095 39 H 8.129639 8.196834 9.492683 10.610106 10.565906 40 H 5.882792 6.142709 7.491848 8.486129 8.306157 41 H 2.144380 1.081201 2.145028 3.400279 3.866460 42 H 3.901651 3.398307 2.140401 1.082983 2.165462 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716107 3.950509 4.873475 4.922893 3.996102 45 H 3.453902 4.477314 5.691410 6.104952 5.400438 46 H 3.319543 3.663754 4.763782 5.475629 5.252266 47 H 4.012875 4.735692 5.661607 5.993373 5.440164 48 H 2.672648 3.195707 3.950230 4.277157 3.896929 31 32 33 34 35 31 C 0.000000 32 H 6.483939 0.000000 33 H 3.058030 4.158280 0.000000 34 H 4.434148 4.814103 4.817060 0.000000 35 H 2.805568 7.113618 4.799779 3.531284 0.000000 36 H 7.828612 8.693452 8.580081 5.281671 5.211907 37 H 9.094937 8.248272 9.230073 5.663448 6.806625 38 H 10.988976 8.918092 10.804196 7.026517 8.930654 39 H 9.408757 7.054851 9.294775 4.979342 8.067563 40 H 7.100181 6.208549 7.413975 2.736077 5.613546 41 H 3.363486 5.185970 4.004672 3.177907 4.516097 42 H 3.384172 7.961060 4.658017 6.930644 6.036835 43 H 2.129966 8.021373 4.066517 6.552398 4.538955 44 H 2.769750 5.161916 2.731054 3.613376 2.597062 45 H 4.082216 4.579209 3.808979 2.518549 3.043963 46 H 4.256891 7.273122 6.134724 2.689260 3.057133 47 H 4.448002 8.510529 6.798318 3.945977 2.525972 48 H 3.098755 7.810732 5.669998 3.788975 2.475720 36 37 38 39 40 36 H 0.000000 37 H 2.316701 0.000000 38 H 4.714120 2.460134 0.000000 39 H 6.282425 4.948541 4.291518 0.000000 40 H 4.739766 4.288342 4.949277 2.474889 0.000000 41 H 8.239563 8.838559 10.122315 7.367863 5.472377 42 H 11.080168 12.219788 13.899450 11.591230 9.509638 43 H 9.681038 11.097944 13.068787 11.517202 9.215170 44 H 6.043326 7.053022 8.983038 8.205666 6.031957 45 H 4.831159 5.465741 7.258940 6.560899 4.499901 46 H 5.806018 6.889758 8.470735 6.395663 4.056847 47 H 5.370631 6.979093 8.883894 7.560666 5.167516 48 H 6.700213 8.116083 9.932191 8.098390 5.710652 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441457 5.919375 4.469389 0.000000 45 H 4.560388 7.160312 6.041321 1.774007 0.000000 46 H 3.499756 6.436983 6.087589 4.752842 4.375516 47 H 4.900837 6.914258 6.022179 4.939786 4.826468 48 H 3.547595 5.178793 4.598588 4.434787 4.737023 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338054 0.0735402 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1358038093 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0946972211 Hartrees. 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-44707.chk" B after Tr= 0.000009 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000314 -0.000000226 -0.000000298 2 9 0.000000054 0.000000098 0.000000032 3 9 0.000000430 0.000000341 0.000000203 4 8 0.000000038 0.000000199 -0.000000214 5 7 -0.000000067 0.000000357 0.000000016 6 7 -0.000000085 0.000000558 0.000000108 7 7 -0.000000360 0.000000317 0.000000695 8 7 -0.000000448 -0.000000079 -0.000000283 9 7 0.000000044 -0.000000022 0.000000485 10 6 -0.000000102 0.000000030 0.000000260 11 6 -0.000000458 -0.000000316 0.000000292 12 6 -0.000000594 0.000000054 0.000000069 13 6 0.000000059 0.000000106 0.000000255 14 6 -0.000000031 -0.000000414 -0.000000276 15 6 0.000000273 -0.000000258 -0.000000337 16 6 0.000000701 -0.000000070 -0.000000086 17 6 0.000000020 -0.000000372 -0.000000250 18 6 0.000000202 0.000000026 -0.000000170 19 6 -0.000000778 0.000000394 -0.000000605 20 6 0.000000114 -0.000000327 -0.000000227 21 6 0.000000015 -0.000000263 0.000000076 22 6 0.000000081 -0.000000263 -0.000000119 23 6 0.000000011 -0.000000004 -0.000000103 24 6 -0.000000202 0.000000202 0.000000480 25 6 0.000000099 0.000000030 0.000000285 26 6 0.000000435 -0.000000095 0.000000041 27 6 0.000000138 0.000000115 0.000000093 28 6 0.000000020 0.000000240 0.000000073 29 6 0.000000350 0.000000149 0.000000180 30 6 0.000000250 -0.000000080 -0.000000016 31 6 0.000000073 -0.000000334 -0.000000263 32 1 -0.000000208 0.000000280 0.000000368 33 1 -0.000000141 0.000000071 0.000000171 34 1 -0.000000069 0.000000210 -0.000000220 35 1 0.000000005 -0.000000049 -0.000000167 36 1 -0.000000272 -0.000000433 -0.000000294 37 1 -0.000000266 -0.000000336 -0.000000086 38 1 -0.000000320 -0.000000171 -0.000000131 39 1 -0.000000107 0.000000225 0.000000165 40 1 0.000000071 0.000000032 0.000000132 41 1 0.000000202 0.000000210 0.000000212 42 1 0.000000268 0.000000218 0.000000117 43 1 0.000000124 0.000000041 -0.000000072 44 1 -0.000000185 -0.000000165 0.000000045 45 1 -0.000000001 0.000000097 -0.000000148 46 1 0.000000271 -0.000000014 -0.000000116 47 1 0.000000293 -0.000000213 -0.000000305 48 1 0.000000371 -0.000000095 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000778 RMS 0.000000254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000604 RMS 0.000000133 Search for a local minimum. Step number 112 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 DE= -6.37D-12 DEPred=-5.22D-12 R= 1.22D+00 Trust test= 1.22D+00 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00141 0.00228 0.00280 0.00367 0.00662 Eigenvalues --- 0.00763 0.00798 0.01155 0.01271 0.01610 Eigenvalues --- 0.01650 0.01850 0.01927 0.01935 0.02081 Eigenvalues --- 0.02099 0.02121 0.02159 0.02180 0.02188 Eigenvalues --- 0.02204 0.02226 0.02247 0.02266 0.02295 Eigenvalues --- 0.02321 0.02390 0.02420 0.02516 0.02674 Eigenvalues --- 0.02849 0.03656 0.03761 0.03904 0.04359 Eigenvalues --- 0.04506 0.04921 0.05125 0.05256 0.05466 Eigenvalues --- 0.05560 0.05618 0.06161 0.06796 0.07027 Eigenvalues --- 0.07402 0.08349 0.08843 0.09626 0.11600 Eigenvalues --- 0.12668 0.13231 0.14639 0.14915 0.14918 Eigenvalues --- 0.15277 0.15624 0.15734 0.15882 0.15930 Eigenvalues --- 0.15974 0.16007 0.16054 0.16290 0.17460 Eigenvalues --- 0.18426 0.19033 0.19579 0.20168 0.20725 Eigenvalues --- 0.21677 0.21885 0.22099 0.22480 0.22702 Eigenvalues --- 0.23098 0.23493 0.23627 0.24295 0.24464 Eigenvalues --- 0.24846 0.25061 0.25159 0.25996 0.27024 Eigenvalues --- 0.27222 0.27929 0.29737 0.30740 0.31091 Eigenvalues --- 0.31754 0.32783 0.33128 0.34174 0.34404 Eigenvalues --- 0.34595 0.34785 0.35132 0.35188 0.35376 Eigenvalues --- 0.35554 0.35565 0.35617 0.35738 0.35859 Eigenvalues --- 0.35967 0.36288 0.36448 0.37006 0.37932 Eigenvalues --- 0.38612 0.38796 0.40392 0.41103 0.42272 Eigenvalues --- 0.42629 0.43204 0.43966 0.44312 0.45249 Eigenvalues --- 0.46091 0.46591 0.46650 0.47189 0.47644 Eigenvalues --- 0.48782 0.49087 0.50157 0.51170 0.51723 Eigenvalues --- 0.52040 0.53406 0.54355 0.56070 0.57352 Eigenvalues --- 0.62884 0.63356 1.28723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.86906686D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40745062D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 0.00000 0.00000 3.28311 R2 3.25236 0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R4 2.53436 0.00000 0.00000 0.00000 0.00000 2.53436 R5 2.65095 -0.00000 0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 -0.00000 0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 0.00000 0.00000 0.00000 0.00000 2.55414 R8 2.54570 -0.00000 0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 0.00000 0.00000 0.00000 0.00000 2.72666 R10 2.48936 -0.00000 0.00000 -0.00000 -0.00000 2.48936 R11 2.56827 -0.00000 0.00000 -0.00000 -0.00000 2.56827 R12 2.48546 0.00000 0.00000 0.00000 0.00000 2.48546 R13 2.45421 -0.00000 0.00000 -0.00000 -0.00000 2.45421 R14 2.60921 0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R18 2.93058 0.00000 0.00000 0.00000 0.00000 2.93058 R19 2.06057 -0.00000 0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 0.00000 -0.00000 -0.00000 2.05881 R21 2.95057 0.00000 0.00000 0.00000 0.00000 2.95057 R22 2.87829 -0.00000 0.00000 -0.00000 -0.00000 2.87829 R23 2.89797 0.00000 0.00000 0.00000 0.00000 2.89797 R24 2.84359 0.00000 0.00000 0.00000 0.00000 2.84359 R25 2.06385 0.00000 0.00000 0.00000 0.00000 2.06386 R26 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 -0.00000 0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 0.00000 0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78286 0.00000 0.00000 0.00000 0.00000 2.78286 R32 2.71120 -0.00000 0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 -0.00000 0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 0.00000 -0.00000 -0.00000 2.63929 R40 2.61617 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R42 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 -0.00000 0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 -0.00000 0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 -0.00000 0.00000 0.00000 0.00000 2.61577 R46 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R47 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 -0.00000 0.00000 0.00000 0.00000 2.62515 R49 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R51 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 -0.00000 0.00000 -0.00000 -0.00000 1.55983 A2 1.87130 -0.00000 0.00000 -0.00000 -0.00000 1.87129 A3 1.91139 -0.00000 0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 0.00000 0.00000 0.00000 0.00000 2.10248 A5 2.26616 -0.00000 0.00000 0.00000 0.00000 2.26616 A6 1.78736 0.00000 0.00000 0.00000 0.00000 1.78736 A7 1.78766 0.00000 0.00000 0.00000 0.00000 1.78767 A8 1.96260 0.00000 0.00000 0.00000 0.00000 1.96260 A9 2.00995 -0.00000 0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A11 2.14956 0.00000 0.00000 0.00000 0.00000 2.14956 A12 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A13 2.14303 -0.00000 0.00000 0.00000 0.00000 2.14303 A14 2.21180 -0.00000 0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 -0.00000 0.00000 0.00000 0.00000 1.95291 A16 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A17 1.85398 -0.00000 0.00000 -0.00000 -0.00000 1.85398 A18 1.92479 -0.00000 0.00000 0.00000 0.00000 1.92479 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.90135 -0.00000 0.00000 0.00000 0.00000 1.90135 A21 1.91807 0.00000 0.00000 0.00000 0.00000 1.91807 A22 1.92542 -0.00000 0.00000 0.00000 0.00000 1.92542 A23 1.86602 -0.00000 0.00000 -0.00000 -0.00000 1.86601 A24 1.91940 0.00000 0.00000 -0.00000 -0.00000 1.91940 A25 1.90637 0.00000 0.00000 0.00000 0.00000 1.90638 A26 1.92782 0.00000 0.00000 -0.00000 -0.00000 1.92782 A27 1.93838 0.00000 0.00000 0.00000 0.00000 1.93838 A28 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A29 1.88523 0.00000 0.00000 -0.00000 -0.00000 1.88523 A30 1.91050 -0.00000 0.00000 0.00000 0.00000 1.91051 A31 1.90815 0.00000 0.00000 0.00000 0.00000 1.90815 A32 1.89248 0.00000 0.00000 -0.00000 -0.00000 1.89248 A33 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A34 1.93145 0.00000 0.00000 -0.00000 -0.00000 1.93145 A35 1.93000 -0.00000 0.00000 0.00000 0.00000 1.93000 A36 1.90149 -0.00000 0.00000 -0.00000 -0.00000 1.90149 A37 1.89358 -0.00000 0.00000 -0.00000 -0.00000 1.89358 A38 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A39 1.98376 -0.00000 0.00000 -0.00000 -0.00000 1.98376 A40 2.13780 -0.00000 0.00000 -0.00000 -0.00000 2.13780 A41 2.16148 0.00000 0.00000 0.00000 0.00000 2.16148 A42 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A43 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A44 2.23918 0.00000 0.00000 0.00000 0.00000 2.23918 A45 1.98988 -0.00000 0.00000 -0.00000 -0.00000 1.98988 A46 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A47 2.21023 -0.00000 0.00000 -0.00000 -0.00000 2.21023 A48 2.11537 0.00000 0.00000 0.00000 0.00000 2.11537 A49 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A50 2.07588 -0.00000 0.00000 -0.00000 -0.00000 2.07588 A51 2.10804 0.00000 0.00000 0.00000 0.00000 2.10804 A52 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A53 2.07874 -0.00000 0.00000 -0.00000 -0.00000 2.07874 A54 2.09142 -0.00000 0.00000 0.00000 0.00000 2.09142 A55 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A56 2.08959 0.00000 0.00000 0.00000 0.00000 2.08960 A57 2.09402 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A58 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A59 2.09166 0.00000 0.00000 -0.00000 -0.00000 2.09166 A60 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A61 2.08973 -0.00000 0.00000 0.00000 0.00000 2.08973 A62 2.10055 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A63 2.10640 0.00000 0.00000 0.00000 0.00000 2.10640 A64 2.08099 -0.00000 0.00000 0.00000 0.00000 2.08099 A65 2.09578 -0.00000 0.00000 -0.00000 -0.00000 2.09578 A66 2.10508 -0.00000 0.00000 0.00000 0.00000 2.10508 A67 2.13234 0.00000 0.00000 -0.00000 -0.00000 2.13234 A68 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 A69 2.09118 -0.00000 0.00000 -0.00000 -0.00000 2.09118 A70 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A71 2.10194 0.00000 0.00000 0.00000 0.00000 2.10194 A72 2.07174 -0.00000 0.00000 -0.00000 -0.00000 2.07174 A73 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A74 2.13734 -0.00000 0.00000 -0.00000 -0.00000 2.13734 A75 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 A76 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A77 2.12621 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0.00162 D121 3.13450 -0.00000 0.00000 -0.00001 -0.00001 3.13450 D122 0.00165 0.00000 0.00000 0.00000 0.00000 0.00166 D123 -0.00727 -0.00000 0.00000 -0.00000 -0.00000 -0.00727 D124 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14011 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.725548D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003734 7.876333 6.631013 2 9 0 -2.037050 10.798949 2.859991 3 9 0 2.342084 9.517161 -0.057494 4 8 0 1.068447 8.394052 4.422441 5 7 0 1.132478 11.116163 5.112594 6 7 0 2.111609 10.809816 5.992515 7 7 0 2.806313 12.410071 4.556777 8 7 0 -0.505562 7.375452 6.475026 9 7 0 3.789942 4.382605 12.017799 10 6 0 3.088035 11.611773 5.619988 11 6 0 1.571626 12.064911 4.263019 12 6 0 -0.112556 10.386953 5.120478 13 6 0 -0.073890 9.166383 4.164605 14 6 0 -1.363289 8.304966 4.347108 15 6 0 -1.347174 7.085084 3.417926 16 6 0 -1.492512 7.846382 5.774453 17 6 0 -2.215672 7.206288 8.006549 18 6 0 -0.890176 7.013012 7.750619 19 6 0 3.003290 4.831808 11.298678 20 6 0 0.112427 6.461164 8.677374 21 6 0 -0.129321 6.399367 10.052985 22 6 0 0.812316 5.864613 10.914024 23 6 0 2.024283 5.386470 10.408578 24 6 0 2.280218 5.453528 9.037213 25 6 0 1.330381 5.986947 8.182884 26 6 0 0.038763 9.658138 2.727458 27 6 0 1.155008 9.346415 1.957307 28 6 0 1.257131 9.832205 0.665173 29 6 0 0.283171 10.631449 0.093091 30 6 0 -0.835672 10.950797 0.852040 31 6 0 -0.934602 10.461771 2.140552 32 1 0 4.037264 11.627672 6.135880 33 1 0 0.962298 12.462254 3.463924 34 1 0 0.964572 8.014213 5.312969 35 1 0 -2.224905 8.931411 4.106345 36 1 0 -2.763552 6.975174 8.907071 37 1 0 -1.054924 6.790263 10.460620 38 1 0 0.620372 5.822075 11.979912 39 1 0 3.222352 5.085608 8.647581 40 1 0 1.524208 6.036145 7.118576 41 1 0 1.941993 8.734720 2.376208 42 1 0 0.407204 10.991405 -0.920764 43 1 0 -1.632941 11.572184 0.462440 44 1 0 -0.928079 11.056578 4.845679 45 1 0 -0.261682 10.050308 6.145847 46 1 0 -0.449550 6.493838 3.603921 47 1 0 -2.225776 6.459112 3.588408 48 1 0 -1.344525 7.399023 2.372582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867933 0.000000 3 F 8.718155 5.415858 0.000000 4 O 4.661382 4.227161 4.790965 0.000000 5 N 5.469035 3.901379 5.545247 2.808968 0.000000 6 N 5.931251 5.198480 6.190855 3.064187 1.351594 7 N 7.655970 5.378937 5.465889 4.377972 2.187431 8 N 2.552661 5.209057 7.441091 2.779957 4.304918 9 N 9.347600 12.609075 13.201237 9.010423 10.004238 10 C 7.217016 5.877479 6.097347 3.983288 2.080211 11 C 6.639691 4.073535 5.074590 3.708613 1.347127 12 C 4.116289 2.997202 5.795963 2.419437 1.442886 13 C 4.041210 2.867279 4.877100 1.402822 2.481058 14 C 2.844470 2.980843 5.882153 2.434533 3.836359 15 C 3.700567 3.818378 5.621759 2.925350 5.026945 16 C 1.737349 4.184288 7.176855 2.947269 4.245009 17 C 1.721075 6.279027 9.546836 5.004204 5.905270 18 C 2.542827 6.290221 8.813904 4.101249 5.280734 19 C 8.193934 11.498836 12.302535 7.982220 9.014471 20 C 3.987574 7.568261 9.518845 4.770166 5.951233 21 C 4.706758 8.644935 10.865094 6.092326 6.946060 22 C 6.078933 9.865799 11.664283 6.971680 7.831849 23 C 6.763902 10.137580 11.256210 6.767053 7.853161 24 C 6.291258 9.239610 9.961458 5.604569 6.984653 25 C 4.976207 7.926421 9.021629 4.472550 5.981196 26 C 5.260167 2.372344 3.616784 2.351835 3.001820 27 C 6.426493 3.621316 2.344723 2.644121 3.617783 28 C 7.587599 4.074733 1.341128 4.027524 4.630728 29 C 7.819133 3.614861 2.345941 4.936180 5.113872 30 C 6.895604 2.344832 3.602874 4.786479 4.696093 31 C 5.579429 1.358923 4.057138 3.673511 3.678870 32 H 7.993332 6.950937 6.759126 4.712330 3.121944 33 H 6.840361 3.482442 4.793513 4.180944 2.135190 34 H 4.183743 4.773007 5.744412 0.973709 3.112947 35 H 2.844945 2.253084 6.207902 3.351840 4.130097 36 H 2.459718 7.191400 10.625095 6.067070 6.835561 37 H 4.432076 8.648913 11.384479 6.598519 7.218000 38 H 6.779737 10.723997 12.708938 7.995699 8.686177 39 H 7.114691 9.685028 9.807745 5.782467 7.295978 40 H 4.911850 7.314534 8.017629 3.610621 5.475764 41 H 6.580304 4.508644 2.587507 2.250823 3.716772 42 H 8.852542 4.506165 2.581161 5.977735 6.078075 43 H 7.320498 2.551362 4.504916 5.751489 5.429497 44 H 4.196394 2.288918 6.091377 3.354742 2.078627 45 H 3.532761 3.809100 6.748725 2.735426 2.036502 46 H 4.195049 4.648394 5.508145 2.566145 5.113198 47 H 3.445458 4.404589 6.596182 3.910436 5.940467 48 H 4.595110 3.503806 4.897230 3.318800 5.240262 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344797 6.324207 0.000000 9 N 8.968272 11.003390 7.624357 0.000000 10 C 1.317314 1.359068 5.620627 9.679129 0.000000 11 C 2.204087 1.315250 5.585581 11.138912 2.084753 12 C 2.426144 3.595909 3.325416 9.942572 3.463160 13 C 3.289154 4.355557 2.954966 9.974286 4.253920 14 C 4.588742 5.855034 2.475425 10.038935 5.689418 15 C 5.697835 6.848644 3.184099 10.375509 6.709028 16 C 4.671101 6.386697 1.298710 8.881523 5.931563 17 C 5.980561 8.012529 2.301881 7.754400 7.296114 18 C 5.149502 7.279622 1.380734 6.857942 6.443163 19 C 8.042826 10.145053 6.484580 1.156607 8.844355 20 C 5.487802 7.721777 2.463365 5.385441 6.688095 21 C 6.400097 8.657644 3.727745 4.825811 7.561217 22 C 7.096791 9.339895 4.870742 3.504416 8.138523 23 C 6.994421 9.175299 5.082223 2.591310 7.925690 24 C 6.163476 8.291235 4.244898 3.508566 7.089004 25 C 5.354261 7.522204 2.866254 4.830107 6.426232 26 C 4.035300 4.310322 4.421675 11.323119 4.634811 27 C 4.397674 4.343966 5.201152 11.523706 4.720558 28 C 5.483286 4.918327 6.549589 12.845053 5.573980 29 C 6.178852 5.427176 7.207824 13.912016 6.274941 30 C 5.927127 5.396167 6.671585 13.755422 6.210128 31 C 4.923226 4.860911 5.338268 12.523481 5.441561 32 H 2.097043 2.149641 6.231667 9.335371 1.080479 33 H 3.231910 2.144165 6.090723 12.101450 3.144947 34 H 3.097237 4.825703 1.979820 8.131792 4.188769 35 H 5.088359 6.133279 3.314785 10.929827 6.140259 36 H 6.853197 8.915523 3.342691 7.703657 8.157452 37 H 6.793210 9.019243 4.065612 5.629774 7.990168 38 H 7.934121 10.162822 5.829620 3.481334 8.947547 39 H 6.407003 8.399734 4.884743 3.489233 7.195498 40 H 4.939736 6.988100 2.515525 5.645364 5.981550 41 H 4.172825 4.360061 4.963713 10.738533 4.484746 42 H 7.122597 6.145876 8.282872 14.917291 7.095994 43 H 6.721948 6.096936 7.418540 14.650052 6.992101 44 H 3.258194 3.982598 4.047713 10.873865 4.127586 45 H 2.496573 4.184043 2.706047 9.111440 3.733002 46 H 5.558110 6.819853 3.003935 9.655255 6.540052 47 H 6.597065 7.853253 3.483013 10.561978 7.675534 48 H 6.056590 6.863728 4.187418 11.335420 6.923907 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334497 1.550799 0.000000 14 C 4.770532 2.548941 1.561376 0.000000 15 C 5.833716 3.914754 2.551585 1.533542 0.000000 16 C 5.428569 2.964197 2.519227 1.504764 2.480709 17 C 7.208596 4.782168 4.815572 3.914736 4.671664 18 C 6.614038 4.348081 4.261787 3.671086 4.357324 19 C 10.191562 8.873460 8.896773 8.913707 9.279550 20 C 7.281330 5.302258 5.264789 4.932397 5.493769 21 C 8.277397 6.342771 6.506340 6.140929 6.780662 22 C 9.124479 7.407572 7.565824 7.335732 7.895849 23 C 9.087044 7.585177 7.594555 7.532243 7.944887 24 C 8.185683 6.738313 6.562730 6.588090 6.884500 25 C 7.236379 5.551617 5.312942 5.228982 5.574947 26 C 3.240396 2.506114 1.523123 2.533789 3.003027 27 C 3.588885 3.563016 2.532739 3.624580 3.675315 28 C 4.245983 4.693988 3.802757 4.770294 4.680462 29 C 4.593825 5.048861 4.341790 5.120548 5.127305 30 C 4.321008 4.365820 3.838950 4.415236 4.667884 31 C 3.654600 3.092137 2.552576 3.115199 3.633719 32 H 3.127005 4.448756 5.181260 6.588327 7.550798 33 H 1.080609 2.864674 3.525253 4.844730 5.852327 34 H 4.228364 2.612882 1.929933 2.536999 3.130278 35 H 4.925141 2.758457 2.164595 1.092145 2.157140 36 H 8.140418 5.745111 5.875939 4.952004 5.670002 37 H 8.551662 6.507023 6.800601 6.305906 7.054918 38 H 9.971375 8.272069 8.529092 8.267971 8.875473 39 H 8.405947 7.187929 6.900363 7.063033 7.226878 40 H 6.671017 5.059735 4.591106 4.600676 4.799992 41 H 3.845438 3.805530 2.729191 3.872211 3.824277 42 H 5.420322 6.093612 5.424310 6.172687 6.096016 43 H 4.995641 5.041196 4.682365 5.083116 5.380578 44 H 2.757671 1.090408 2.183194 2.830079 4.241094 45 H 3.311297 1.089473 2.177592 2.737740 4.172817 46 H 5.962919 4.191640 2.756444 2.160424 1.090824 47 H 6.804436 4.716023 3.505986 2.174095 1.092176 48 H 5.817920 4.242216 2.819472 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611644 5.701355 0.000000 20 C 3.594663 2.534810 1.472624 4.228845 0.000000 21 C 4.717836 3.031812 2.501269 3.717828 1.398058 22 C 5.971166 4.407064 3.771528 2.452553 2.418330 23 C 6.316180 5.201798 4.266668 1.434706 2.794142 24 C 5.532164 4.934315 3.760148 2.454301 2.417464 25 C 4.150514 3.753982 2.484056 3.720369 1.397432 26 C 3.861534 6.242022 5.752544 10.273640 6.754818 27 C 4.881606 7.248100 6.571911 10.538455 7.387215 28 C 6.132600 8.535315 7.922268 11.879582 8.767532 29 C 6.571722 8.977682 8.550297 12.907365 9.545174 30 C 5.856534 8.192238 7.943521 12.700863 9.071469 31 C 4.511847 6.830024 6.585496 11.448788 7.735060 32 H 6.708742 7.883353 6.941335 8.596939 6.968238 33 H 5.715848 7.639379 7.176465 11.125319 7.994712 34 H 2.505673 4.245241 3.222519 7.079038 3.802280 35 H 2.120441 4.264707 4.329260 9.791344 5.697327 36 H 3.491108 1.079132 2.201897 6.600778 2.930566 37 H 4.823591 2.746430 2.724126 4.583338 2.156613 38 H 6.860744 5.074131 4.646181 2.668896 3.401941 39 H 6.173061 5.871994 4.629504 2.672212 3.400688 40 H 3.766195 4.018014 2.680112 4.594711 2.145605 41 H 4.912539 7.164009 6.314250 9.796404 6.944138 42 H 7.637148 10.045074 9.628275 13.928211 10.617637 43 H 6.489901 8.735800 8.628749 13.577605 9.831275 44 H 3.389184 5.145263 4.979010 9.790026 6.073085 45 H 2.551503 3.920298 3.492200 8.027730 4.408008 46 H 2.761948 4.796864 4.202237 8.596146 5.104587 47 H 2.690908 4.480886 4.406204 9.457246 5.600426 48 H 3.434350 5.704177 5.410982 10.255207 6.538554 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396653 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019425 9.055886 9.010496 7.906698 6.701313 27 C 8.710602 9.615777 9.373409 8.157557 7.076341 28 C 10.091463 10.999027 10.737179 9.503187 8.444368 29 C 10.829596 11.836187 11.702588 10.525986 9.386842 30 C 10.289404 11.394238 11.422281 10.340493 9.114432 31 C 8.930744 10.057802 10.142679 9.109418 7.852641 32 H 7.748504 8.151307 7.826918 7.044501 6.582950 33 H 9.020308 9.952656 9.971096 9.051006 8.020828 34 H 5.125629 6.001314 5.830373 4.707231 3.532709 35 H 6.794501 8.060673 8.386915 7.530289 6.158579 36 H 2.929820 4.248297 5.263257 5.269911 4.273327 37 H 1.084300 2.132835 3.384503 3.864727 3.394566 38 H 2.146707 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398807 2.151045 1.083879 2.146604 40 H 3.387749 3.865442 3.390614 2.142933 1.082932 41 H 8.287165 9.077884 8.702673 7.433008 6.453047 42 H 11.907889 12.903887 12.743007 11.547188 10.429442 43 H 10.999884 12.156943 12.270453 11.237326 9.979048 44 H 7.031618 8.173755 8.474220 7.697811 6.476012 45 H 5.349076 6.434984 6.719218 5.995968 4.816128 46 H 6.457700 7.444853 7.324580 6.168836 4.938825 47 H 6.796282 7.952866 8.107298 7.141754 5.829099 48 H 7.839938 8.942181 8.942956 7.832051 6.550473 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383716 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611098 5.565250 6.393862 7.183382 7.219601 33 H 3.042756 3.466336 3.851894 3.895584 3.512710 34 H 3.200700 3.615453 4.999269 5.878892 5.635983 35 H 2.748391 4.026711 4.977717 5.028597 4.074113 36 H 7.296497 8.323288 9.605072 10.016842 9.187265 37 H 8.320015 9.150085 10.514266 11.136915 10.472962 38 H 10.033022 10.637642 12.021228 12.827326 12.339100 39 H 8.129645 8.196838 9.492687 10.610111 10.565911 40 H 5.882796 6.142711 7.491849 8.486132 8.306161 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166306 1.083303 44 H 2.716114 3.950519 4.873486 4.922901 3.996109 45 H 3.453903 4.477315 5.691410 6.104953 5.400439 46 H 3.319552 3.663760 4.763790 5.475640 5.252278 47 H 4.012872 4.735685 5.661599 5.993368 5.440160 48 H 2.672643 3.195693 3.950219 4.277155 3.896932 31 32 33 34 35 31 C 0.000000 32 H 6.483936 0.000000 33 H 3.058018 4.158281 0.000000 34 H 4.434144 4.814115 4.817058 0.000000 35 H 2.805570 7.113620 4.799773 3.531282 0.000000 36 H 7.828613 8.693465 8.580085 5.281674 5.211907 37 H 9.094942 8.248289 9.230083 5.663455 6.806627 38 H 10.988982 8.918118 10.804210 7.026526 8.930656 39 H 9.408763 7.054880 9.294787 4.979351 8.067566 40 H 7.100185 6.208568 7.413980 2.736085 5.613550 41 H 3.363486 5.185987 4.004677 3.177900 4.516093 42 H 3.384171 7.961055 4.658005 6.930639 6.036837 43 H 2.129966 8.021361 4.066496 6.552394 4.538959 44 H 2.769756 5.161918 2.731061 3.613374 2.597058 45 H 4.082219 4.579205 3.808980 2.518545 3.043968 46 H 4.256902 7.273140 6.134729 2.689261 3.057135 47 H 4.448000 8.510541 6.798311 3.945982 2.525969 48 H 3.098758 7.810732 5.669988 3.788966 2.475725 36 37 38 39 40 36 H 0.000000 37 H 2.316704 0.000000 38 H 4.714120 2.460132 0.000000 39 H 6.282423 4.948540 4.291516 0.000000 40 H 4.739766 4.288342 4.949276 2.474888 0.000000 41 H 8.239558 8.838560 10.122317 7.367866 5.472376 42 H 11.080169 12.219792 13.899455 11.591234 9.509641 43 H 9.681042 11.097949 13.068792 11.517207 9.215176 44 H 6.043320 7.053020 8.983039 8.205670 6.031958 45 H 4.831165 5.465747 7.258945 6.560900 4.499901 46 H 5.806005 6.889751 8.470727 6.395661 4.056846 47 H 5.370633 6.979101 8.883901 7.560677 5.167530 48 H 6.700212 8.116084 9.932189 8.098386 5.710650 41 42 43 44 45 41 H 0.000000 42 H 4.279980 0.000000 43 H 4.949127 2.532340 0.000000 44 H 4.441466 5.919383 4.469392 0.000000 45 H 4.560387 7.160312 6.041322 1.774007 0.000000 46 H 3.499758 6.436995 6.087603 4.752846 4.375518 47 H 4.900829 6.914254 6.022179 4.939782 4.826474 48 H 3.547576 5.178792 4.598597 4.434788 4.737023 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338055 0.0735401 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1352957672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0941891979 Hartrees. 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-44707.chk" B after Tr= -0.000008 0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000043 -0.000000362 -0.000000327 2 9 -0.000000149 -0.000000242 -0.000000202 3 9 0.000000275 0.000000355 0.000000214 4 8 0.000000135 -0.000000030 0.000000186 5 7 -0.000000448 -0.000000167 0.000000091 6 7 -0.000000250 -0.000000197 0.000000402 7 7 -0.000000070 0.000000210 0.000000187 8 7 -0.000000087 -0.000000050 -0.000000153 9 7 -0.000000481 0.000000435 -0.000000092 10 6 -0.000000368 0.000000426 0.000000151 11 6 -0.000000043 0.000000495 0.000000280 12 6 0.000000150 0.000000121 0.000000100 13 6 -0.000000100 -0.000000105 -0.000000301 14 6 0.000000227 -0.000000126 -0.000000089 15 6 0.000000248 -0.000000046 -0.000000003 16 6 -0.000000032 -0.000000246 -0.000000146 17 6 -0.000000201 -0.000000246 -0.000000209 18 6 -0.000000029 -0.000000295 -0.000000335 19 6 0.000000482 -0.000000472 0.000000496 20 6 -0.000000188 -0.000000028 -0.000000002 21 6 -0.000000217 -0.000000178 -0.000000054 22 6 -0.000000378 0.000000025 -0.000000019 23 6 -0.000000322 0.000000154 0.000000190 24 6 0.000000131 -0.000000015 -0.000000116 25 6 -0.000000041 0.000000003 -0.000000164 26 6 0.000000101 0.000000157 -0.000000052 27 6 0.000000186 0.000000240 0.000000084 28 6 0.000000302 0.000000262 0.000000168 29 6 0.000000221 0.000000073 0.000000063 30 6 0.000000166 0.000000034 -0.000000091 31 6 0.000000266 0.000000237 -0.000000003 32 1 -0.000000411 0.000000288 0.000000354 33 1 -0.000000281 0.000000112 0.000000092 34 1 0.000000166 -0.000000108 0.000000317 35 1 0.000000152 -0.000000225 -0.000000207 36 1 -0.000000072 -0.000000312 -0.000000243 37 1 -0.000000247 -0.000000261 -0.000000193 38 1 -0.000000275 -0.000000188 -0.000000022 39 1 0.000000144 0.000000150 0.000000116 40 1 0.000000093 0.000000080 -0.000000034 41 1 0.000000212 0.000000272 0.000000069 42 1 0.000000310 0.000000159 0.000000074 43 1 0.000000110 -0.000000060 -0.000000061 44 1 -0.000000106 -0.000000026 -0.000000065 45 1 -0.000000297 -0.000000135 0.000000072 46 1 0.000000362 0.000000017 -0.000000137 47 1 0.000000367 -0.000000164 -0.000000222 48 1 0.000000329 -0.000000018 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000496 RMS 0.000000220 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 0.000000098 Search for a local minimum. Step number 113 out of a maximum of 288 All quantities 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 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 DE= -4.14D-11 DEPred=-1.73D-11 R= 2.40D+00 Trust test= 2.40D+00 RLast= 5.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00019 0.00217 0.00237 0.00402 0.00628 Eigenvalues --- 0.00680 0.00702 0.00855 0.01089 0.01352 Eigenvalues --- 0.01564 0.01662 0.01736 0.01889 0.01961 Eigenvalues --- 0.02020 0.02090 0.02163 0.02171 0.02181 Eigenvalues --- 0.02187 0.02222 0.02226 0.02250 0.02256 Eigenvalues --- 0.02324 0.02388 0.02411 0.02554 0.02671 Eigenvalues --- 0.02835 0.03317 0.03431 0.03770 0.04210 Eigenvalues --- 0.04539 0.04645 0.05127 0.05374 0.05483 Eigenvalues --- 0.05555 0.05707 0.06152 0.06342 0.07274 Eigenvalues --- 0.07363 0.08044 0.08604 0.09284 0.11571 Eigenvalues --- 0.12279 0.13077 0.13555 0.14399 0.14847 Eigenvalues --- 0.15095 0.15350 0.15563 0.15786 0.15878 Eigenvalues --- 0.15967 0.15995 0.16016 0.16177 0.16855 Eigenvalues --- 0.17616 0.17948 0.19103 0.20152 0.20192 Eigenvalues --- 0.20542 0.21677 0.21915 0.22017 0.22434 Eigenvalues --- 0.22644 0.23303 0.23558 0.24292 0.24366 Eigenvalues --- 0.24680 0.25054 0.25181 0.25776 0.26189 Eigenvalues --- 0.26815 0.27718 0.29440 0.30436 0.31033 Eigenvalues --- 0.32194 0.33111 0.33253 0.33599 0.34363 Eigenvalues --- 0.34618 0.34727 0.35150 0.35238 0.35411 Eigenvalues --- 0.35519 0.35564 0.35645 0.35754 0.35773 Eigenvalues --- 0.36009 0.36048 0.36514 0.36644 0.36933 Eigenvalues --- 0.37971 0.38673 0.39935 0.41079 0.41532 Eigenvalues --- 0.42403 0.43203 0.43613 0.44120 0.44949 Eigenvalues --- 0.45905 0.46269 0.46506 0.47317 0.47674 Eigenvalues --- 0.48498 0.48911 0.50030 0.50513 0.51531 Eigenvalues --- 0.52693 0.52974 0.54252 0.55314 0.56673 Eigenvalues --- 0.63063 0.64065 1.28887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.02544158D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91812720D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00016512 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 0.00006 0.00006 3.28317 R2 3.25236 0.00000 0.00000 0.00003 0.00003 3.25239 R3 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R4 2.53436 -0.00000 0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 0.00000 0.00000 0.00002 0.00002 2.65097 R6 1.84004 0.00000 0.00000 0.00003 0.00003 1.84007 R7 2.55414 0.00000 0.00000 0.00005 0.00005 2.55420 R8 2.54570 0.00000 0.00000 -0.00001 -0.00001 2.54569 R9 2.72666 -0.00000 0.00000 -0.00001 -0.00001 2.72665 R10 2.48936 0.00000 0.00000 -0.00000 -0.00000 2.48936 R11 2.56827 -0.00000 0.00000 -0.00002 -0.00002 2.56825 R12 2.48546 -0.00000 0.00000 0.00001 0.00001 2.48547 R13 2.45421 -0.00000 0.00000 -0.00002 -0.00002 2.45418 R14 2.60921 -0.00000 0.00000 -0.00001 -0.00001 2.60920 R15 2.18567 -0.00000 0.00000 -0.00001 -0.00001 2.18566 R16 2.04181 -0.00000 0.00000 -0.00001 -0.00001 2.04180 R17 2.04206 0.00000 0.00000 0.00001 0.00001 2.04207 R18 2.93058 0.00000 0.00000 0.00009 0.00009 2.93067 R19 2.06057 0.00000 0.00000 0.00000 0.00000 2.06058 R20 2.05881 0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95057 -0.00000 0.00000 -0.00002 -0.00002 2.95055 R22 2.87829 0.00000 0.00000 -0.00001 -0.00001 2.87828 R23 2.89797 -0.00000 0.00000 -0.00004 -0.00004 2.89793 R24 2.84359 -0.00000 0.00000 -0.00001 -0.00001 2.84358 R25 2.06386 -0.00000 0.00000 0.00001 0.00001 2.06387 R26 2.06136 0.00000 0.00000 0.00001 0.00001 2.06136 R27 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 0.00000 0.00000 -0.00001 -0.00001 2.06257 R29 2.57710 0.00000 0.00000 0.00001 0.00001 2.57711 R30 2.03926 -0.00000 0.00000 -0.00001 -0.00001 2.03926 R31 2.78286 -0.00000 0.00000 0.00004 0.00004 2.78290 R32 2.71120 0.00000 0.00000 -0.00001 -0.00001 2.71119 R33 2.64195 0.00000 0.00000 0.00002 0.00002 2.64197 R34 2.64076 0.00000 0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 0.00000 0.00000 -0.00002 -0.00002 2.61439 R36 2.04903 -0.00000 0.00000 -0.00001 -0.00001 2.04903 R37 2.64086 0.00000 0.00000 -0.00001 -0.00001 2.64085 R38 2.04821 0.00000 0.00000 -0.00001 -0.00001 2.04821 R39 2.63929 0.00000 0.00000 -0.00001 -0.00001 2.63928 R40 2.61616 0.00000 0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 0.00000 0.00000 -0.00000 -0.00000 2.04824 R42 2.04644 0.00000 0.00000 0.00001 0.00001 2.04645 R43 2.62958 -0.00000 0.00000 -0.00002 -0.00002 2.62956 R44 2.63054 0.00000 0.00000 0.00000 0.00000 2.63054 R45 2.61577 -0.00000 0.00000 -0.00001 -0.00001 2.61577 R46 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 -0.00000 0.00000 -0.00001 -0.00001 2.61483 R48 2.62515 -0.00000 0.00000 -0.00001 -0.00001 2.62515 R49 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 0.00000 0.00000 -0.00001 -0.00001 2.61109 R51 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 -0.00000 0.00000 -0.00001 -0.00001 1.55982 A2 1.87129 0.00000 0.00000 0.00000 0.00000 1.87130 A3 1.91139 0.00000 0.00000 -0.00003 -0.00003 1.91136 A4 2.10248 -0.00000 0.00000 0.00004 0.00004 2.10253 A5 2.26616 0.00000 0.00000 -0.00000 -0.00000 2.26615 A6 1.78736 -0.00000 0.00000 -0.00000 -0.00000 1.78736 A7 1.78767 -0.00000 0.00000 -0.00002 -0.00002 1.78765 A8 1.96260 0.00000 0.00000 0.00005 0.00005 1.96265 A9 2.00995 0.00000 0.00000 0.00002 0.00002 2.00997 A10 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 -0.00000 0.00000 -0.00002 -0.00002 2.14954 A12 1.92835 0.00000 0.00000 0.00003 0.00003 1.92839 A13 2.14303 -0.00000 0.00000 -0.00004 -0.00004 2.14298 A14 2.21180 0.00000 0.00000 0.00001 0.00001 2.21181 A15 1.95291 -0.00000 0.00000 -0.00000 -0.00000 1.95291 A16 1.91093 -0.00000 0.00000 0.00004 0.00004 1.91097 A17 1.85398 0.00000 0.00000 -0.00008 -0.00008 1.85390 A18 1.92479 0.00000 0.00000 0.00003 0.00003 1.92482 A19 1.91805 -0.00000 0.00000 -0.00001 -0.00001 1.91804 A20 1.90135 -0.00000 0.00000 0.00002 0.00002 1.90138 A21 1.91807 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-0.00003 -0.00003 0.00159 D121 3.13450 0.00000 0.00000 -0.00013 -0.00013 3.13437 D122 0.00166 -0.00000 0.00000 -0.00005 -0.00005 0.00160 D123 -0.00727 0.00000 0.00000 -0.00004 -0.00004 -0.00731 D124 -3.14011 -0.00000 0.00000 0.00003 0.00003 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000573 0.000006 NO RMS Displacement 0.000165 0.000004 NO Predicted change in Energy=-9.875834D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003954 7.876122 6.630962 2 9 0 -2.037101 10.798815 2.859904 3 9 0 2.342387 9.517414 -0.057197 4 8 0 1.068297 8.393871 4.422467 5 7 0 1.132519 11.116060 5.112594 6 7 0 2.111746 10.809641 5.992428 7 7 0 2.806341 12.410023 4.556769 8 7 0 -0.505717 7.375558 6.475028 9 7 0 3.790167 4.382903 12.017628 10 6 0 3.088140 11.611619 5.619868 11 6 0 1.571614 12.064904 4.263109 12 6 0 -0.112553 10.386924 5.120518 13 6 0 -0.073980 9.166307 4.164625 14 6 0 -1.363416 8.304956 4.347088 15 6 0 -1.347335 7.085077 3.417940 16 6 0 -1.492677 7.846397 5.774432 17 6 0 -2.215803 7.206193 8.006524 18 6 0 -0.890284 7.013034 7.750607 19 6 0 3.003425 4.831945 11.298512 20 6 0 0.112374 6.461223 8.677357 21 6 0 -0.129282 6.399421 10.052996 22 6 0 0.812422 5.864736 10.913986 23 6 0 2.024364 5.386604 10.408477 24 6 0 2.280213 5.453645 9.037103 25 6 0 1.330331 5.987062 8.182823 26 6 0 0.038763 9.658085 2.727496 27 6 0 1.155094 9.346459 1.957448 28 6 0 1.257317 9.832322 0.665352 29 6 0 0.283344 10.631485 0.093190 30 6 0 -0.835613 10.950693 0.852023 31 6 0 -0.934613 10.461652 2.140518 32 1 0 4.037426 11.627452 6.135651 33 1 0 0.962196 12.462321 3.464110 34 1 0 0.964360 8.013989 5.312985 35 1 0 -2.224953 8.931503 4.106280 36 1 0 -2.763676 6.975037 8.907036 37 1 0 -1.054889 6.790233 10.460695 38 1 0 0.620524 5.822180 11.979878 39 1 0 3.222316 5.085713 8.647408 40 1 0 1.524089 6.036201 7.118495 41 1 0 1.942097 8.734837 2.376421 42 1 0 0.407468 10.991505 -0.920630 43 1 0 -1.632886 11.572051 0.462380 44 1 0 -0.928081 11.056579 4.845798 45 1 0 -0.261567 10.050279 6.145904 46 1 0 -0.449721 6.493816 3.603960 47 1 0 -2.225955 6.459128 3.588406 48 1 0 -1.344636 7.399035 2.372609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.868041 0.000000 3 F 8.718296 5.415846 0.000000 4 O 4.661409 4.227157 4.790934 0.000000 5 N 5.469282 3.901507 5.544925 2.809041 0.000000 6 N 5.931580 5.198630 6.190396 3.064231 1.351622 7 N 7.656243 5.379059 5.465448 4.378163 2.187455 8 N 2.552658 5.208929 7.441049 2.779835 4.304811 9 N 9.347664 12.608921 13.200783 9.010156 10.003899 10 C 7.217330 5.877597 6.096795 3.983395 2.080230 11 C 6.639913 4.073671 5.074332 3.708802 1.347121 12 C 4.116523 2.997318 5.795819 2.419492 1.442882 13 C 4.041305 2.867268 4.877078 1.402832 2.481093 14 C 2.844528 2.980755 5.882242 2.434505 3.836404 15 C 3.700493 3.818250 5.622001 2.925285 5.026963 16 C 1.737379 4.184213 7.176901 2.947223 4.245042 17 C 1.721091 6.279058 9.546855 5.004134 5.905349 18 C 2.542858 6.290175 8.813846 4.101129 5.280688 19 C 8.194000 11.498719 12.302143 7.981981 9.014209 20 C 3.987627 7.568204 9.518703 4.770011 5.951112 21 C 4.706878 8.644942 10.864945 6.092198 6.945962 22 C 6.079037 9.865757 11.664035 6.971500 7.831667 23 C 6.763970 10.137479 11.255890 6.766833 7.852924 24 C 6.291289 9.239471 9.961143 5.604332 6.984405 25 C 4.976228 7.926288 9.021396 4.472322 5.980974 26 C 5.260282 2.372343 3.616765 2.351830 3.001780 27 C 6.426609 3.621308 2.344714 2.644103 3.617588 28 C 7.587730 4.074722 1.341127 4.027504 4.630499 29 C 7.819260 3.614855 2.345939 4.936163 5.113740 30 C 6.895711 2.344830 3.602868 4.786470 4.696101 31 C 5.579537 1.358924 4.057126 3.673508 3.678930 32 H 7.993675 6.951046 6.758460 4.712407 3.121963 33 H 6.840506 3.482542 4.793434 4.181148 2.135166 34 H 4.183728 4.773010 5.744398 0.973722 3.113081 35 H 2.845117 2.252909 6.207933 3.351793 4.130082 36 H 2.459715 7.191452 10.625113 6.066997 6.835656 37 H 4.432252 8.649017 11.384421 6.598467 7.218013 38 H 6.779854 10.723982 12.708688 7.995533 8.686017 39 H 7.114693 9.684844 9.807364 5.782199 7.295700 40 H 4.911839 7.314380 8.017419 3.610390 5.475575 41 H 6.580420 4.508633 2.587500 2.250798 3.716488 42 H 8.852681 4.506161 2.581157 5.977716 6.077912 43 H 7.320596 2.551354 4.504919 5.751479 5.429539 44 H 4.196590 2.289136 6.091334 3.354810 2.078651 45 H 3.533118 3.809281 6.748555 2.735409 2.036442 46 H 4.194951 4.648269 5.508365 2.566036 5.113179 47 H 3.445330 4.404459 6.596460 3.910369 5.940498 48 H 4.595054 3.503636 4.897512 3.318713 5.240237 6 7 8 9 10 6 N 0.000000 7 N 2.259380 0.000000 8 N 4.344761 6.324182 0.000000 9 N 8.967893 11.003045 7.624371 0.000000 10 C 1.317313 1.359058 5.620615 9.678766 0.000000 11 C 2.204080 1.315254 5.585504 11.138568 2.084733 12 C 2.426195 3.595926 3.325297 9.942315 3.463187 13 C 3.289196 4.355653 2.954850 9.974079 4.253972 14 C 4.588828 5.855119 2.475390 10.038880 5.689494 15 C 5.697860 6.848723 3.184099 10.375467 6.709062 16 C 4.671210 6.386778 1.298697 8.881540 5.931667 17 C 5.980728 8.012652 2.301860 7.754457 7.296281 18 C 5.149525 7.279638 1.380731 6.857965 6.443204 19 C 8.042542 10.144812 6.484601 1.156603 8.844103 20 C 5.487721 7.721718 2.463392 5.385442 6.688049 21 C 6.400036 8.657582 3.727788 4.825785 7.561179 22 C 7.096624 9.339738 4.870773 3.504400 8.138381 23 C 6.994173 9.175096 5.082251 2.591302 7.925478 24 C 6.163208 8.291044 4.244925 3.508558 7.088786 25 C 5.354038 7.522055 2.866280 4.830098 6.426062 26 C 4.035234 4.310323 4.421581 11.322859 4.634739 27 C 4.397403 4.343790 5.201084 11.523356 4.720269 28 C 5.482968 4.918043 6.549527 12.844675 5.573602 29 C 6.178657 5.426992 7.207741 13.911679 6.274688 30 C 5.927106 5.396167 6.671477 13.755162 6.210073 31 C 4.923273 4.860983 5.338155 12.523261 5.441585 32 H 2.097039 2.149618 6.231687 9.335003 1.080476 33 H 3.231905 2.144181 6.090612 12.101120 3.144937 34 H 3.097388 4.825958 1.979662 8.131557 4.188980 35 H 5.088410 6.133267 3.314770 10.929815 6.140271 36 H 6.853384 8.915659 3.342672 7.703753 8.157641 37 H 6.793279 9.019284 4.065678 5.629730 7.990248 38 H 7.933982 10.162678 5.829647 3.481319 8.947427 39 H 6.406687 8.399516 4.884757 3.489239 7.195238 40 H 4.939545 6.988005 2.515559 5.645354 5.981423 41 H 4.172421 4.359796 4.963669 10.738137 4.484332 42 H 7.122360 6.145623 8.282798 14.916930 7.095679 43 H 6.721976 6.096963 7.418423 14.649817 6.992091 44 H 3.258264 3.982618 4.047554 10.873590 4.127624 45 H 2.496558 4.183994 2.705931 9.111139 3.732966 46 H 5.558079 6.819918 3.003937 9.655176 6.540049 47 H 6.597116 7.853335 3.483051 10.562018 7.675585 48 H 6.056558 6.863757 4.187383 11.335328 6.923875 11 12 13 14 15 11 C 0.000000 12 C 2.527289 0.000000 13 C 3.334598 1.550846 0.000000 14 C 4.770604 2.549008 1.561366 0.000000 15 C 5.833803 3.914799 2.551567 1.533519 0.000000 16 C 5.428607 2.964223 2.519194 1.504757 2.480682 17 C 7.208659 4.782232 4.815562 3.914756 4.671617 18 C 6.613998 4.348030 4.261714 3.671084 4.357303 19 C 10.191304 8.873259 8.896598 8.913664 9.279500 20 C 7.281223 5.302153 5.264690 4.932397 5.493761 21 C 8.277291 6.342696 6.506276 6.140972 6.780689 22 C 9.124288 7.407431 7.565710 7.335741 7.895853 23 C 9.086816 7.584993 7.594398 7.532215 7.944858 24 C 8.185468 6.738116 6.562555 6.588038 6.884451 25 C 7.236197 5.551434 5.312778 5.228936 5.574912 26 C 3.240450 2.506124 1.523120 2.533800 3.003057 27 C 3.588803 3.562936 2.532728 3.624639 3.675465 28 C 4.245829 4.693893 3.802741 4.770353 4.680631 29 C 4.593752 5.048819 4.341775 5.120567 5.127386 30 C 4.321078 4.365857 3.838939 4.415199 4.667846 31 C 3.654721 3.092211 2.552571 3.115150 3.633649 32 H 3.126981 4.448790 5.181297 6.588401 7.550813 33 H 1.080616 2.864620 3.525350 4.844771 5.852420 34 H 4.228583 2.612969 1.929953 2.536959 3.130177 35 H 4.925112 2.758471 2.164538 1.092151 2.157154 36 H 8.140488 5.745184 5.875933 4.952023 5.669947 37 H 8.551652 6.507048 6.800618 6.306009 7.054987 38 H 9.971194 8.271947 8.528992 8.267991 8.875481 39 H 8.405712 7.187707 6.900156 7.062946 7.226790 40 H 6.670888 5.059575 4.590940 4.600612 4.799929 41 H 3.845282 3.805397 2.729177 3.872305 3.824505 42 H 5.420201 6.093555 5.424294 6.172717 6.096123 43 H 4.995725 5.041249 4.682351 5.083058 5.380503 44 H 2.757665 1.090410 2.183257 2.830134 4.241154 45 H 3.311221 1.089473 2.177627 2.737875 4.172901 46 H 5.962994 4.191649 2.756399 2.160395 1.090826 47 H 6.804519 4.716081 3.505973 2.174087 1.092174 48 H 5.817975 4.242229 2.819422 2.172468 1.091465 16 17 18 19 20 16 C 0.000000 17 C 2.432079 0.000000 18 C 2.227699 1.363747 0.000000 19 C 7.734166 6.611700 5.701381 0.000000 20 C 3.594701 2.534838 1.472645 4.228850 0.000000 21 C 4.717913 3.031914 2.501328 3.717814 1.398070 22 C 5.971222 4.407153 3.771573 2.452552 2.418341 23 C 6.316212 5.201855 4.266698 1.434702 2.794152 24 C 5.532177 4.934337 3.760161 2.454285 2.417469 25 C 4.150525 3.753989 2.484061 3.720357 1.397431 26 C 3.861520 6.242033 5.752483 10.273420 6.754716 27 C 4.881623 7.248104 6.571845 10.538152 7.387086 28 C 6.132622 8.535334 7.922210 11.879257 8.767407 29 C 6.571718 8.977707 8.550241 12.907081 9.545064 30 C 5.856492 8.192258 7.943464 12.700647 9.071377 31 C 4.511798 6.830043 6.585441 11.448607 7.734978 32 H 6.708867 7.883563 6.941416 8.596697 6.968230 33 H 5.715832 7.639378 7.176383 11.125067 7.994581 34 H 2.505604 4.245129 3.222362 7.078822 3.802100 35 H 2.120474 4.264819 4.329317 9.791349 5.697379 36 H 3.491119 1.079129 2.201901 6.600868 2.930601 37 H 4.823713 2.746579 2.724208 4.583312 2.156627 38 H 6.860805 5.074228 4.646225 2.668902 3.401946 39 H 6.173048 5.871993 4.629502 2.672202 3.400686 40 H 3.766191 4.017993 2.680105 4.594694 2.145608 41 H 4.912583 7.164004 6.314180 9.796055 6.943991 42 H 7.637153 10.045110 9.628227 13.927908 10.617528 43 H 6.489842 8.735824 8.628694 13.577414 9.831193 44 H 3.389159 5.145279 4.978916 9.789807 6.072948 45 H 2.551610 3.920430 3.492164 8.027487 4.407880 46 H 2.761916 4.796780 4.202186 8.596055 5.104545 47 H 2.690896 4.480845 4.406217 9.457266 5.600465 48 H 3.434304 5.704132 5.410943 10.255112 6.538518 21 22 23 24 25 21 C 0.000000 22 C 1.383474 0.000000 23 C 2.406315 1.397480 0.000000 24 C 2.780682 2.417870 1.396646 0.000000 25 C 2.407916 2.782525 2.407440 1.384414 0.000000 26 C 8.019356 9.055753 9.010306 7.906488 6.701130 27 C 8.710486 9.615582 9.373152 8.157292 7.076126 28 C 10.091349 10.998826 10.736911 9.502912 8.444153 29 C 10.829514 11.836024 11.702353 10.525735 9.386640 30 C 10.289359 11.394126 11.422100 10.340283 9.114252 31 C 8.930711 10.057710 10.142525 9.109233 7.852476 32 H 7.748506 8.151198 7.826726 7.044297 6.582802 33 H 9.020172 9.952448 9.970868 9.050799 8.020646 34 H 5.125484 6.001132 5.830163 4.707004 3.532469 35 H 6.794609 8.060743 8.386935 7.530274 6.158570 36 H 2.929948 4.248423 5.263342 5.269949 4.273345 37 H 1.084298 2.132808 3.384479 3.864710 3.394563 38 H 2.146693 1.083864 2.151695 3.398574 3.866347 39 H 3.864546 3.398800 2.151044 1.083879 2.146596 40 H 3.387752 3.865440 3.390610 2.142931 1.082937 41 H 8.287013 9.077647 8.702377 7.432714 6.452816 42 H 11.907805 12.903717 12.742760 11.546927 10.429237 43 H 10.999857 12.156852 12.270293 11.237131 9.978878 44 H 7.031509 8.173585 8.474016 7.697601 6.475814 45 H 5.348984 6.434814 6.718993 5.995725 4.815902 46 H 6.457682 7.444813 7.324512 6.168755 4.938763 47 H 6.796362 7.952934 8.107335 7.141767 5.829124 48 H 7.839941 8.942153 8.942886 7.831957 6.550398 26 27 28 29 30 26 C 0.000000 27 C 1.391503 0.000000 28 C 2.401597 1.384205 0.000000 29 C 2.819024 2.426251 1.383710 0.000000 30 C 2.439830 2.785399 2.380327 1.389168 0.000000 31 C 1.392022 2.375720 2.716013 2.388266 1.381732 32 H 5.610992 5.564903 6.393408 7.183065 7.219505 33 H 3.042872 3.466386 3.851887 3.895626 3.512853 34 H 3.200708 3.615451 4.999265 5.878888 5.635984 35 H 2.748341 4.026710 4.977717 5.028558 4.074014 36 H 7.296514 8.323291 9.605093 10.016877 9.187301 37 H 8.320036 9.150056 10.514245 11.136931 10.473017 38 H 10.032905 10.637454 12.021033 12.827177 12.339009 39 H 8.129387 8.196519 9.492351 10.609796 10.565643 40 H 5.882610 6.142506 7.491645 8.485929 8.305968 41 H 2.144369 1.081200 2.145029 3.400275 3.866456 42 H 3.901638 3.398301 2.140395 1.082983 2.165460 43 H 3.404179 3.867986 3.379516 2.166312 1.083306 44 H 2.716206 3.950531 4.873489 4.922961 3.996249 45 H 3.453915 4.477215 5.691306 6.104922 5.400505 46 H 3.319548 3.663879 4.763928 5.475691 5.252221 47 H 4.012909 4.735842 5.661790 5.993470 5.440129 48 H 2.672647 3.195851 3.950413 4.277242 3.896865 31 32 33 34 35 31 C 0.000000 32 H 6.483931 0.000000 33 H 3.058179 4.158267 0.000000 34 H 4.434152 4.814315 4.817261 0.000000 35 H 2.805451 7.113641 4.799686 3.531244 0.000000 36 H 7.828647 8.693706 8.580084 5.281559 5.212027 37 H 9.095006 8.248416 9.230028 5.663379 6.806810 38 H 10.988911 8.918037 10.804005 7.026358 8.930743 39 H 9.408528 7.054620 9.294572 4.979110 8.067507 40 H 7.100006 6.208456 7.413857 2.735837 5.613512 41 H 3.363480 5.185503 4.004673 3.177893 4.516126 42 H 3.384162 7.960662 4.658000 6.930634 6.036811 43 H 2.129957 8.021317 4.066622 6.552394 4.538838 44 H 2.769932 5.161964 2.730992 3.613440 2.597059 45 H 4.082320 4.579184 3.808880 2.518556 3.044111 46 H 4.256818 7.273112 6.134828 2.689111 3.057137 47 H 4.447937 8.510580 6.798388 3.945868 2.526031 48 H 3.098645 7.810671 5.670071 3.788857 2.475688 36 37 38 39 40 36 H 0.000000 37 H 2.316886 0.000000 38 H 4.714261 2.460093 0.000000 39 H 6.282440 4.948523 4.291510 0.000000 40 H 4.739749 4.288355 4.949271 2.474869 0.000000 41 H 8.239546 8.838489 10.122081 7.367520 5.472169 42 H 11.080216 12.219809 13.899296 11.590906 9.509438 43 H 9.681086 11.098025 13.068728 11.516955 9.214987 44 H 6.043347 7.053003 8.982884 8.205441 6.031789 45 H 4.831305 5.465773 7.258799 6.560631 4.499702 46 H 5.805908 6.889768 8.470686 6.395543 4.056759 47 H 5.370580 6.979210 8.883971 7.560649 5.167516 48 H 6.700163 8.116140 9.932167 8.098247 5.710546 41 42 43 44 45 41 H 0.000000 42 H 4.279974 0.000000 43 H 4.949125 2.532350 0.000000 44 H 4.441422 5.919428 4.469543 0.000000 45 H 4.560211 7.160267 6.041420 1.774023 0.000000 46 H 3.499974 6.437072 6.087518 4.752872 4.375535 47 H 4.901063 6.914389 6.022105 4.939845 4.826591 48 H 3.547815 5.178912 4.598491 4.434841 4.737076 46 47 48 46 H 0.000000 47 H 1.776641 0.000000 48 H 1.771022 1.771529 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2337953 0.0735437 0.0655834 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1400411967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0989344953 Hartrees. 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-44707.chk" B after Tr= 0.000359 -0.000021 -0.000016 Rot= 1.000000 -0.000000 0.000005 -0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827037 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000014913 0.000003216 0.000000274 2 9 -0.000000935 -0.000001487 -0.000000669 3 9 0.000000871 0.000000603 -0.000001400 4 8 -0.000000295 0.000005060 0.000007683 5 7 0.000022876 0.000012635 0.000007659 6 7 -0.000015656 -0.000005651 -0.000009907 7 7 -0.000012944 0.000000661 -0.000004336 8 7 0.000017096 -0.000008925 0.000005092 9 7 0.000004695 -0.000009872 0.000004654 10 6 0.000000793 -0.000003950 0.000006635 11 6 -0.000005429 0.000002775 -0.000015642 12 6 0.000007619 -0.000024714 0.000004175 13 6 0.000014741 0.000005145 0.000008046 14 6 -0.000006731 0.000022830 0.000007111 15 6 0.000005568 -0.000003593 -0.000003864 16 6 -0.000017982 -0.000003695 0.000007386 17 6 -0.000000299 -0.000002713 -0.000005959 18 6 -0.000006894 0.000000692 0.000009872 19 6 -0.000001053 0.000014770 0.000000592 20 6 -0.000000238 0.000007868 -0.000000192 21 6 -0.000010599 0.000005436 -0.000013823 22 6 0.000000758 -0.000006968 0.000001820 23 6 0.000001375 -0.000006180 -0.000001238 24 6 0.000002419 0.000002031 -0.000004884 25 6 -0.000005381 -0.000006311 -0.000006967 26 6 -0.000010258 -0.000001461 0.000003360 27 6 0.000006227 0.000001944 0.000000347 28 6 0.000003454 -0.000003865 -0.000001665 29 6 -0.000000074 0.000000672 -0.000004864 30 6 -0.000002042 0.000007912 0.000000246 31 6 0.000002757 0.000003183 0.000005951 32 1 0.000000789 -0.000000232 0.000003590 33 1 0.000004335 0.000000683 0.000001908 34 1 -0.000000584 0.000007356 -0.000008189 35 1 -0.000002324 -0.000010522 0.000004527 36 1 -0.000000532 -0.000002437 0.000002670 37 1 -0.000002874 0.000003261 -0.000001890 38 1 -0.000000027 0.000000797 0.000002609 39 1 0.000000727 0.000000489 0.000001082 40 1 0.000000952 0.000002923 0.000003346 41 1 -0.000000063 -0.000001180 -0.000000749 42 1 -0.000000357 -0.000000619 -0.000000381 43 1 0.000001234 -0.000001724 -0.000000939 44 1 0.000002475 -0.000000078 -0.000003467 45 1 -0.000009001 -0.000003545 -0.000001468 46 1 -0.000002085 -0.000000339 -0.000001190 47 1 -0.000000804 0.000000026 -0.000001220 48 1 -0.000001213 -0.000002909 -0.000005729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024714 RMS 0.000006712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025352 RMS 0.000004476 Search for a local minimum. Step number 114 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 DE= 1.45D-08 DEPred=-9.88D-11 R=-1.47D+02 Trust test=-1.47D+02 RLast= 9.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00145 0.00209 0.00232 0.00329 0.00455 Eigenvalues --- 0.00682 0.00833 0.00959 0.01400 0.01476 Eigenvalues --- 0.01612 0.01716 0.01858 0.01892 0.02025 Eigenvalues --- 0.02078 0.02139 0.02162 0.02172 0.02183 Eigenvalues --- 0.02202 0.02215 0.02238 0.02250 0.02286 Eigenvalues --- 0.02332 0.02361 0.02422 0.02495 0.02551 Eigenvalues --- 0.02824 0.03243 0.03620 0.04182 0.04556 Eigenvalues --- 0.04792 0.05075 0.05182 0.05483 0.05520 Eigenvalues --- 0.05592 0.05829 0.05874 0.06202 0.06656 Eigenvalues --- 0.07271 0.08047 0.08379 0.09630 0.11862 Eigenvalues --- 0.12268 0.12862 0.13901 0.14827 0.14963 Eigenvalues --- 0.15278 0.15534 0.15654 0.15829 0.15919 Eigenvalues --- 0.15940 0.15977 0.16053 0.16267 0.17410 Eigenvalues --- 0.18036 0.19154 0.19535 0.20042 0.20344 Eigenvalues --- 0.21650 0.21675 0.21957 0.22472 0.22672 Eigenvalues --- 0.22985 0.23235 0.23572 0.23868 0.24288 Eigenvalues --- 0.24696 0.24983 0.25335 0.25939 0.26662 Eigenvalues --- 0.27134 0.27617 0.29514 0.30515 0.30983 Eigenvalues --- 0.31662 0.32927 0.33287 0.34259 0.34332 Eigenvalues --- 0.34557 0.34787 0.34937 0.35336 0.35415 Eigenvalues --- 0.35520 0.35551 0.35604 0.35697 0.35743 Eigenvalues --- 0.35951 0.36249 0.36464 0.36972 0.37684 Eigenvalues --- 0.38064 0.38413 0.39925 0.41138 0.41430 Eigenvalues --- 0.42587 0.43103 0.43558 0.44130 0.44954 Eigenvalues --- 0.45293 0.46088 0.46948 0.47346 0.47662 Eigenvalues --- 0.48249 0.48912 0.49849 0.50131 0.50988 Eigenvalues --- 0.51364 0.52047 0.53558 0.54948 0.56525 Eigenvalues --- 0.63342 0.63858 1.28746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-2.90181920D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.02074 0.97926 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015563 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 3.28317 -0.00001 -0.00005 -0.00000 -0.00006 3.28311 R2 3.25239 -0.00001 -0.00003 -0.00000 -0.00003 3.25236 R3 2.56799 0.00000 -0.00000 0.00000 -0.00000 2.56799 R4 2.53436 0.00000 0.00000 -0.00000 0.00000 2.53436 R5 2.65097 -0.00001 -0.00002 0.00000 -0.00002 2.65095 R6 1.84007 -0.00001 -0.00002 -0.00000 -0.00002 1.84004 R7 2.55420 -0.00002 -0.00005 -0.00000 -0.00005 2.55414 R8 2.54569 0.00000 0.00001 0.00000 0.00001 2.54570 R9 2.72665 -0.00000 0.00001 -0.00000 0.00001 2.72666 R10 2.48936 -0.00000 0.00000 0.00000 0.00000 2.48936 R11 2.56825 0.00001 0.00002 0.00000 0.00002 2.56827 R12 2.48547 -0.00001 -0.00001 -0.00000 -0.00001 2.48546 R13 2.45418 0.00001 0.00002 -0.00000 0.00002 2.45421 R14 2.60920 0.00000 0.00001 -0.00000 0.00001 2.60921 R15 2.18566 0.00001 0.00001 -0.00000 0.00001 2.18567 R16 2.04180 0.00000 0.00001 -0.00000 0.00001 2.04181 R17 2.04207 -0.00000 -0.00001 0.00000 -0.00001 2.04206 R18 2.93067 -0.00003 -0.00009 -0.00000 -0.00009 2.93059 R19 2.06058 -0.00000 -0.00000 0.00000 -0.00000 2.06057 R20 2.05881 0.00000 -0.00000 0.00000 0.00000 2.05881 R21 2.95055 0.00001 0.00002 -0.00000 0.00002 2.95057 R22 2.87828 0.00000 0.00001 -0.00000 0.00001 2.87829 R23 2.89793 0.00001 0.00004 0.00000 0.00004 2.89797 R24 2.84358 0.00001 0.00001 -0.00000 0.00001 2.84359 R25 2.06387 -0.00001 -0.00001 -0.00000 -0.00001 2.06385 R26 2.06136 -0.00000 -0.00001 -0.00000 -0.00001 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06257 0.00000 0.00001 0.00000 0.00001 2.06258 R29 2.57711 -0.00001 -0.00001 0.00000 -0.00001 2.57710 R30 2.03926 0.00000 0.00001 0.00000 0.00001 2.03926 R31 2.78290 -0.00002 -0.00004 0.00000 -0.00004 2.78286 R32 2.71119 0.00000 0.00001 0.00000 0.00001 2.71120 R33 2.64197 -0.00001 -0.00002 0.00000 -0.00002 2.64195 R34 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R35 2.61439 0.00001 0.00002 0.00000 0.00002 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64085 0.00001 0.00001 0.00000 0.00001 2.64086 R38 2.04821 0.00000 0.00001 0.00000 0.00001 2.04821 R39 2.63928 0.00001 0.00001 0.00000 0.00001 2.63929 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61617 R41 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04645 -0.00000 -0.00001 -0.00000 -0.00001 2.04644 R43 2.62956 0.00001 0.00002 -0.00000 0.00002 2.62958 R44 2.63054 0.00000 -0.00000 0.00000 -0.00000 2.63054 R45 2.61577 0.00000 0.00001 -0.00000 0.00000 2.61577 R46 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R47 2.61483 0.00000 0.00001 -0.00000 0.00001 2.61484 R48 2.62515 0.00000 0.00001 0.00000 0.00001 2.62515 R49 2.04654 0.00000 0.00000 -0.00000 0.00000 2.04654 R50 2.61109 0.00001 0.00001 0.00000 0.00001 2.61111 R51 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55982 0.00000 0.00001 0.00000 0.00001 1.55984 A2 1.87130 -0.00001 -0.00000 -0.00000 -0.00000 1.87129 A3 1.91136 0.00001 0.00003 0.00000 0.00003 1.91139 A4 2.10253 -0.00001 -0.00004 -0.00000 -0.00004 2.10248 A5 2.26615 -0.00000 0.00000 -0.00000 0.00000 2.26616 A6 1.78736 -0.00000 0.00000 -0.00000 0.00000 1.78736 A7 1.78765 0.00000 0.00002 0.00000 0.00002 1.78767 A8 1.96265 -0.00001 -0.00005 -0.00000 -0.00005 1.96260 A9 2.00997 -0.00000 -0.00002 0.00000 -0.00002 2.00995 A10 2.12365 -0.00000 0.00000 -0.00000 0.00000 2.12365 A11 2.14954 0.00000 0.00002 0.00000 0.00002 2.14956 A12 1.92839 -0.00001 -0.00003 -0.00000 -0.00003 1.92835 A13 2.14298 0.00001 0.00004 0.00000 0.00004 2.14303 A14 2.21181 0.00000 -0.00001 0.00000 -0.00001 2.21180 A15 1.95291 -0.00000 0.00000 -0.00000 0.00000 1.95291 A16 1.91097 -0.00000 -0.00004 -0.00000 -0.00004 1.91093 A17 1.85390 0.00001 0.00007 0.00001 0.00008 1.85398 A18 1.92482 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-0.00000 2.07411 A74 2.13735 -0.00000 -0.00000 0.00000 -0.00000 2.13734 A75 2.06441 0.00000 0.00000 -0.00000 0.00000 2.06441 A76 2.09257 0.00000 0.00000 -0.00000 0.00000 2.09257 A77 2.12621 -0.00000 -0.00000 0.00000 -0.00000 2.12621 A78 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A79 2.12720 -0.00000 -0.00001 0.00000 -0.00001 2.12719 A80 2.07794 0.00000 0.00001 -0.00000 0.00001 2.07795 A81 2.07979 -0.00000 0.00000 0.00000 0.00000 2.07980 A82 2.05327 -0.00000 -0.00000 -0.00000 -0.00000 2.05327 A83 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A84 3.13947 0.00000 0.00003 -0.00000 0.00003 3.13950 A85 3.14435 0.00001 0.00018 0.00000 0.00018 3.14453 D1 -0.00082 -0.00000 -0.00005 -0.00000 -0.00005 -0.00088 D2 3.12331 -0.00000 0.00002 0.00000 0.00002 3.12333 D3 0.00779 0.00000 0.00007 0.00000 0.00007 0.00786 D4 -3.11161 0.00000 0.00004 -0.00000 0.00004 -3.11158 D5 1.15835 -0.00000 -0.00006 -0.00001 -0.00007 1.15827 D6 -0.96097 0.00000 -0.00003 -0.00001 -0.00004 -0.96101 D7 -3.05784 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0.00008 -0.00000 0.00007 -1.11545 D62 0.98203 0.00000 0.00005 -0.00000 0.00005 0.98208 D63 2.39239 0.00000 -0.00019 0.00000 -0.00019 2.39220 D64 -0.76845 0.00000 -0.00011 0.00001 -0.00011 -0.76856 D65 -1.75089 -0.00000 -0.00019 0.00000 -0.00019 -1.75108 D66 1.37145 0.00000 -0.00011 0.00000 -0.00010 1.37134 D67 0.32956 -0.00000 -0.00026 0.00000 -0.00026 0.32929 D68 -2.83129 -0.00000 -0.00018 0.00000 -0.00018 -2.83147 D69 -0.01309 -0.00000 -0.00007 -0.00000 -0.00007 -0.01316 D70 3.14054 -0.00000 -0.00008 -0.00001 -0.00008 3.14045 D71 3.10431 -0.00000 -0.00004 0.00000 -0.00003 3.10428 D72 -0.02524 -0.00000 -0.00005 -0.00000 -0.00005 -0.02529 D73 2.85359 0.00000 0.00008 0.00002 0.00010 2.85369 D74 -0.28894 0.00000 0.00006 0.00002 0.00008 -0.28886 D75 -0.30061 0.00000 0.00009 0.00002 0.00011 -0.30049 D76 2.84005 0.00000 0.00007 0.00002 0.00009 2.84014 D77 3.12814 -0.00000 -0.00003 0.00000 -0.00002 3.12811 D78 -0.03426 -0.00000 -0.00006 0.00000 -0.00006 -0.03432 D79 -0.01253 0.00000 -0.00000 0.00000 0.00000 -0.01253 D80 3.10826 -0.00000 -0.00004 0.00000 -0.00004 3.10822 D81 -3.13126 -0.00000 -0.00003 -0.00000 -0.00004 -3.13129 D82 0.00506 0.00000 0.00008 -0.00000 0.00008 0.00514 D83 0.00942 -0.00000 -0.00006 -0.00000 -0.00006 0.00936 D84 -3.13745 0.00000 0.00006 -0.00000 0.00006 -3.13739 D85 0.00661 0.00000 0.00005 -0.00000 0.00005 0.00666 D86 3.13848 -0.00000 -0.00003 -0.00000 -0.00003 3.13845 D87 -3.11438 0.00000 0.00008 0.00000 0.00008 -3.11430 D88 0.01749 -0.00000 0.00001 -0.00000 0.00001 0.01749 D89 3.14118 -0.00000 -0.00006 -0.00000 -0.00006 3.14112 D90 0.00254 -0.00000 -0.00003 -0.00000 -0.00003 0.00250 D91 0.00924 0.00000 0.00002 -0.00000 0.00001 0.00926 D92 -3.12939 0.00000 0.00004 -0.00000 0.00004 -3.12936 D93 3.13895 0.00000 -0.00000 0.00000 0.00000 3.13896 D94 -0.00106 0.00000 -0.00000 0.00000 -0.00000 -0.00106 D95 -0.00560 -0.00000 -0.00003 0.00000 -0.00002 -0.00562 D96 3.13757 -0.00000 -0.00003 -0.00000 -0.00003 3.13755 D97 -0.00046 0.00000 0.00007 0.00000 0.00007 -0.00038 D98 -3.13673 -0.00000 -0.00005 -0.00000 -0.00005 -3.13678 D99 3.13955 0.00000 0.00007 0.00000 0.00007 3.13962 D100 0.00327 -0.00000 -0.00005 -0.00000 -0.00005 0.00323 D101 -3.11098 -0.00000 -0.00005 -0.00000 -0.00005 -3.11103 D102 0.01922 0.00000 0.00002 0.00000 0.00002 0.01924 D103 -0.00128 -0.00000 -0.00005 -0.00000 -0.00005 -0.00133 D104 3.12893 0.00000 0.00002 -0.00000 0.00002 3.12895 D105 -0.02416 -0.00000 -0.00008 -0.00000 -0.00008 -0.02424 D106 3.10848 -0.00000 -0.00001 0.00000 -0.00000 3.10848 D107 -3.13333 -0.00000 -0.00008 -0.00000 -0.00009 -3.13342 D108 -0.00069 0.00000 -0.00001 0.00000 -0.00001 -0.00070 D109 -3.14084 0.00000 0.00005 0.00000 0.00005 -3.14079 D110 0.00240 0.00000 0.00006 0.00000 0.00006 0.00246 D111 0.01222 -0.00000 -0.00002 -0.00000 -0.00002 0.01220 D112 -3.12773 -0.00000 -0.00001 -0.00000 -0.00001 -3.12774 D113 -3.14141 0.00000 -0.00001 0.00000 -0.00000 -3.14142 D114 -0.00179 0.00000 0.00002 0.00000 0.00002 -0.00177 D115 -0.00147 0.00000 -0.00002 0.00000 -0.00001 -0.00148 D116 3.13815 0.00000 0.00001 0.00000 0.00001 3.13816 D117 -0.00051 -0.00000 -0.00004 -0.00000 -0.00004 -0.00055 D118 3.14118 0.00000 0.00005 0.00000 0.00005 3.14123 D119 -3.14009 -0.00000 -0.00006 -0.00000 -0.00006 -3.14016 D120 0.00159 0.00000 0.00003 0.00000 0.00003 0.00162 D121 3.13437 0.00000 0.00013 0.00001 0.00013 3.13450 D122 0.00160 0.00000 0.00005 -0.00000 0.00005 0.00165 D123 -0.00731 0.00000 0.00004 0.00000 0.00004 -0.00727 D124 -3.14008 -0.00000 -0.00003 -0.00000 -0.00004 -3.14012 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000565 0.000006 NO RMS Displacement 0.000156 0.000004 NO Predicted change in Energy=-1.450910D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003744 7.876324 6.631009 2 9 0 -2.037054 10.798946 2.859993 3 9 0 2.342088 9.517173 -0.057488 4 8 0 1.068439 8.394039 4.422439 5 7 0 1.132488 11.116148 5.112595 6 7 0 2.111628 10.809778 5.992498 7 7 0 2.806326 12.410053 4.556779 8 7 0 -0.505570 7.375450 6.475026 9 7 0 3.789959 4.382651 12.017803 10 6 0 3.088055 11.611733 5.619971 11 6 0 1.571632 12.064908 4.263030 12 6 0 -0.112551 10.386946 5.120480 13 6 0 -0.073893 9.166378 4.164606 14 6 0 -1.363295 8.304967 4.347108 15 6 0 -1.347185 7.085086 3.417925 16 6 0 -1.492521 7.846379 5.774452 17 6 0 -2.215683 7.206279 8.006545 18 6 0 -0.890185 7.013007 7.750616 19 6 0 3.003302 4.831840 11.298679 20 6 0 0.112420 6.461164 8.677372 21 6 0 -0.129336 6.399346 10.052981 22 6 0 0.812306 5.864602 10.914021 23 6 0 2.024287 5.386489 10.408578 24 6 0 2.280230 5.453567 9.037215 25 6 0 1.330387 5.986976 8.182885 26 6 0 0.038762 9.658139 2.727461 27 6 0 1.155009 9.346421 1.957311 28 6 0 1.257134 9.832213 0.665179 29 6 0 0.283172 10.631456 0.093096 30 6 0 -0.835672 10.950801 0.852044 31 6 0 -0.934602 10.461773 2.140556 32 1 0 4.037291 11.627615 6.135851 33 1 0 0.962296 12.462271 3.463951 34 1 0 0.964567 8.014206 5.312970 35 1 0 -2.224909 8.931414 4.106346 36 1 0 -2.763563 6.975166 8.907067 37 1 0 -1.054950 6.790217 10.460615 38 1 0 0.620356 5.822047 11.979907 39 1 0 3.222374 5.085670 8.647585 40 1 0 1.524221 6.036190 7.118579 41 1 0 1.941994 8.734725 2.376211 42 1 0 0.407207 10.991413 -0.920758 43 1 0 -1.632942 11.572186 0.462444 44 1 0 -0.928068 11.056578 4.845680 45 1 0 -0.261682 10.050302 6.145849 46 1 0 -0.449559 6.493840 3.603914 47 1 0 -2.225786 6.459113 3.588411 48 1 0 -1.344540 7.399026 2.372581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867933 0.000000 3 F 8.718158 5.415858 0.000000 4 O 4.661382 4.227163 4.790966 0.000000 5 N 5.469045 3.901388 5.545233 2.808968 0.000000 6 N 5.931262 5.198487 6.190821 3.064168 1.351594 7 N 7.655980 5.378947 5.465869 4.377975 2.187431 8 N 2.552660 5.209053 7.441093 2.779954 4.304913 9 N 9.347603 12.609060 13.201223 9.010408 10.004200 10 C 7.217028 5.877486 6.097309 3.983276 2.080211 11 C 6.639700 4.073547 5.074587 3.708624 1.347128 12 C 4.116299 2.997208 5.795956 2.419438 1.442886 13 C 4.041213 2.867280 4.877099 1.402822 2.481058 14 C 2.844470 2.980838 5.882157 2.434531 3.836359 15 C 3.700561 3.818372 5.621768 2.925345 5.026942 16 C 1.737349 4.184285 7.176858 2.947267 4.245011 17 C 1.721075 6.279026 9.546839 5.004203 5.905275 18 C 2.542827 6.290219 8.813905 4.101247 5.280732 19 C 8.193938 11.498824 12.302523 7.982207 9.014439 20 C 3.987575 7.568256 9.518844 4.770161 5.951223 21 C 4.706759 8.644938 10.865098 6.092329 6.946066 22 C 6.078935 9.865798 11.664283 6.971678 7.831845 23 C 6.763904 10.137570 11.256201 6.767042 7.853135 24 C 6.291260 9.239594 9.961442 5.604549 6.984610 25 C 4.976208 7.926406 9.021617 4.472530 5.981159 26 C 5.260170 2.372344 3.616783 2.351836 3.001815 27 C 6.426497 3.621316 2.344723 2.644122 3.617771 28 C 7.587602 4.074733 1.341128 4.027525 4.630717 29 C 7.819135 3.614861 2.345940 4.936182 5.113868 30 C 6.895606 2.344832 3.602873 4.786480 4.696093 31 C 5.579432 1.358924 4.057138 3.673512 3.678870 32 H 7.993343 6.950943 6.759077 4.712311 3.121943 33 H 6.840368 3.482457 4.793533 4.180966 2.135191 34 H 4.183745 4.773008 5.744414 0.973709 3.112940 35 H 2.844946 2.253079 6.207905 3.351840 4.130099 36 H 2.459718 7.191399 10.625098 6.067069 6.835566 37 H 4.432077 8.648925 11.384491 6.598530 7.218025 38 H 6.779739 10.724000 12.708941 7.995701 8.686182 39 H 7.114694 9.685005 9.807722 5.782439 7.295920 40 H 4.911851 7.314512 8.017611 3.610590 5.475711 41 H 6.580310 4.508645 2.587506 2.250825 3.716756 42 H 8.852544 4.506166 2.581160 5.977736 6.078071 43 H 7.320497 2.551361 4.504916 5.751490 5.429501 44 H 4.196409 2.288925 6.091366 3.354742 2.078625 45 H 3.532770 3.809103 6.748721 2.735429 2.036505 46 H 4.195047 4.648387 5.508148 2.566136 5.113191 47 H 3.445447 4.404585 6.596194 3.910429 5.940465 48 H 4.595103 3.503798 4.897245 3.318801 5.240262 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344786 6.324203 0.000000 9 N 8.968225 11.003345 7.624356 0.000000 10 C 1.317315 1.359067 5.620618 9.679077 0.000000 11 C 2.204088 1.315249 5.585580 11.138875 2.084753 12 C 2.426143 3.595908 3.325412 9.942545 3.463159 13 C 3.289142 4.355558 2.954963 9.974272 4.253912 14 C 4.588734 5.855035 2.475425 10.038932 5.689411 15 C 5.697819 6.848643 3.184100 10.375515 6.709016 16 C 4.671098 6.386699 1.298710 8.881522 5.931562 17 C 5.980569 8.012535 2.301881 7.754405 7.296122 18 C 5.149499 7.279622 1.380734 6.857944 6.443161 19 C 8.042784 10.145015 6.484579 1.156607 8.844312 20 C 5.487789 7.721768 2.463364 5.385442 6.688084 21 C 6.400106 8.657652 3.727747 4.825811 7.561227 22 C 7.096787 9.339891 4.870743 3.504416 8.138520 23 C 6.994387 9.175270 5.082222 2.591311 7.925655 24 C 6.163419 8.291187 4.244895 3.508568 7.088945 25 C 5.354209 7.522165 2.866250 4.830108 6.426182 26 C 4.035283 4.310318 4.421674 11.323104 4.634796 27 C 4.397643 4.343952 5.201153 11.523692 4.720528 28 C 5.483258 4.918313 6.549590 12.845038 5.573951 29 C 6.178834 5.427170 7.207823 13.912000 6.274923 30 C 5.927118 5.396167 6.671583 13.755407 6.210120 31 C 4.923219 4.860912 5.338266 12.523466 5.441554 32 H 2.097042 2.149641 6.231656 9.335311 1.080478 33 H 3.231911 2.144166 6.090726 12.101418 3.144947 34 H 3.097213 4.825699 1.979819 8.131778 4.188753 35 H 5.088357 6.133282 3.314784 10.929823 6.140257 36 H 6.853207 8.915529 3.342691 7.703665 8.157462 37 H 6.793243 9.019273 4.065616 5.629773 7.990202 38 H 7.934130 10.162830 5.829621 3.481333 8.947557 39 H 6.406923 8.399665 4.884739 3.489234 7.195414 40 H 4.939661 6.988043 2.515518 5.645366 5.981478 41 H 4.172786 4.360043 4.963717 10.738520 4.484708 42 H 7.122580 6.145870 8.282872 14.917275 7.095976 43 H 6.721946 6.096941 7.418537 14.650037 6.992100 44 H 3.258197 3.982594 4.047712 10.873841 4.127586 45 H 2.496581 4.184046 2.706043 9.111416 3.733008 46 H 5.558087 6.819847 3.003940 9.655266 6.540032 47 H 6.597051 7.853252 3.483010 10.561985 7.675521 48 H 6.056577 6.863731 4.187419 11.335427 6.923896 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334504 1.550799 0.000000 14 C 4.770537 2.548942 1.561375 0.000000 15 C 5.833723 3.914754 2.551583 1.533541 0.000000 16 C 5.428574 2.964199 2.519227 1.504763 2.480708 17 C 7.208602 4.782174 4.815573 3.914736 4.671661 18 C 6.614039 4.348080 4.261785 3.671085 4.357323 19 C 10.191531 8.873437 8.896761 8.913704 9.279555 20 C 7.281323 5.302251 5.264784 4.932396 5.493771 21 C 8.277404 6.342776 6.506343 6.140931 6.780661 22 C 9.124475 7.407569 7.565823 7.335732 7.895849 23 C 9.087020 7.585158 7.594545 7.532240 7.944891 24 C 8.185645 6.738282 6.562711 6.588085 6.884505 25 C 7.236347 5.551589 5.312925 5.228976 5.574952 26 C 3.240402 2.506112 1.523123 2.533790 3.003030 27 C 3.588884 3.563010 2.532739 3.624584 3.675323 28 C 4.245983 4.693983 3.802757 4.770297 4.680470 29 C 4.593829 5.048859 4.341790 5.120550 5.127308 30 C 4.321015 4.365820 3.838950 4.415235 4.667884 31 C 3.654607 3.092137 2.552576 3.115199 3.633718 32 H 3.127004 4.448755 5.181248 6.588317 7.550780 33 H 1.080609 2.864674 3.525268 4.844741 5.852344 34 H 4.228367 2.612878 1.929933 2.537001 3.130281 35 H 4.925146 2.758460 2.164595 1.092145 2.157139 36 H 8.140422 5.745116 5.875940 4.952005 5.669999 37 H 8.551687 6.507044 6.800613 6.305911 7.054916 38 H 9.971380 8.272073 8.529095 8.267973 8.875473 39 H 8.405893 7.187887 6.900337 7.063026 7.226886 40 H 6.670971 5.059694 4.591079 4.600668 4.799999 41 H 3.845435 3.805522 2.729191 3.872217 3.824288 42 H 5.420327 6.093610 5.424310 6.172688 6.096019 43 H 4.995651 5.041198 4.682365 5.083113 5.380575 44 H 2.757664 1.090408 2.183194 2.830082 4.241096 45 H 3.311296 1.089473 2.177593 2.737740 4.172816 46 H 5.962923 4.191637 2.756439 2.160423 1.090824 47 H 6.804442 4.716023 3.505984 2.174094 1.092176 48 H 5.817930 4.242218 2.819473 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611649 5.701357 0.000000 20 C 3.594663 2.534811 1.472625 4.228846 0.000000 21 C 4.717837 3.031812 2.501270 3.717829 1.398058 22 C 5.971167 4.407066 3.771529 2.452554 2.418331 23 C 6.316179 5.201802 4.266669 1.434707 2.794143 24 C 5.532162 4.934319 3.760148 2.454302 2.417465 25 C 4.150511 3.753985 2.484056 3.720370 1.397432 26 C 3.861535 6.242024 5.752543 10.273628 6.754814 27 C 4.881609 7.248104 6.571912 10.538443 7.387213 28 C 6.132602 8.535318 7.922268 11.879569 8.767530 29 C 6.571723 8.977683 8.550296 12.907352 9.545171 30 C 5.856534 8.192238 7.943520 12.700850 9.071465 31 C 4.511846 6.830025 6.585495 11.448775 7.735056 32 H 6.708738 7.883362 6.941333 8.596888 6.968225 33 H 5.715854 7.639382 7.176466 11.125293 7.994707 34 H 2.505675 4.245242 3.222518 7.079025 3.802275 35 H 2.120441 4.264707 4.329259 9.791340 5.697326 36 H 3.491109 1.079132 2.201898 6.600786 2.930569 37 H 4.823595 2.746428 2.724128 4.583339 2.156613 38 H 6.860746 5.074132 4.646183 2.668897 3.401941 39 H 6.173057 5.871999 4.629505 2.672213 3.400689 40 H 3.766190 4.018018 2.680111 4.594712 2.145605 41 H 4.912544 7.164013 6.314253 9.796393 6.944138 42 H 7.637149 10.045075 9.628275 13.928198 10.617634 43 H 6.489898 8.735799 8.628746 13.577592 9.831270 44 H 3.389189 5.145272 4.979012 9.790006 6.073081 45 H 2.551504 3.920303 3.492200 8.027709 4.408001 46 H 2.761949 4.796865 4.202240 8.596156 5.104592 47 H 2.690903 4.480878 4.406198 9.457252 5.600423 48 H 3.434349 5.704173 5.410981 10.255214 6.538556 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019428 9.055885 9.010486 7.906680 6.701297 27 C 8.710607 9.615777 9.373399 8.157541 7.076327 28 C 10.091467 10.999026 10.737170 9.503171 8.444355 29 C 10.829600 11.836186 11.702578 10.525970 9.386829 30 C 10.289407 11.394237 11.422271 10.340476 9.114418 31 C 8.930747 10.057801 10.142668 9.109401 7.852626 32 H 7.748515 8.151304 7.826879 7.044434 6.582894 33 H 9.020313 9.952652 9.971076 9.050975 8.020803 34 H 5.125631 6.001312 5.830362 4.707211 3.532690 35 H 6.794503 8.060673 8.386912 7.530283 6.158573 36 H 2.929819 4.248300 5.263263 5.269919 4.273334 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146708 1.083867 2.151699 3.398587 3.866357 39 H 3.864562 3.398808 2.151046 1.083880 2.146605 40 H 3.387750 3.865442 3.390615 2.142933 1.082932 41 H 8.287171 9.077885 8.702664 7.432992 6.453035 42 H 11.907893 12.903886 12.742997 11.547172 10.429428 43 H 10.999887 12.156941 12.270442 11.237309 9.979033 44 H 7.031626 8.173755 8.474204 7.697784 6.475988 45 H 5.349082 6.434982 6.719201 5.995939 4.816100 46 H 6.457703 7.444857 7.324588 6.168847 4.938835 47 H 6.796274 7.952862 8.107301 7.141762 5.829106 48 H 7.839938 8.942183 8.942961 7.832057 6.550478 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380334 1.389171 0.000000 31 C 1.392022 2.375724 2.716025 2.388276 1.381738 32 H 5.611078 5.565213 6.393825 7.183358 7.219589 33 H 3.042776 3.466356 3.851916 3.895607 3.512732 34 H 3.200701 3.615455 4.999271 5.878893 5.635984 35 H 2.748392 4.026714 4.977720 5.028598 4.074112 36 H 7.296499 8.323291 9.605074 10.016843 9.187265 37 H 8.320027 9.150097 10.514278 11.136927 10.472974 38 H 10.033025 10.637645 12.021231 12.827329 12.339103 39 H 8.129620 8.196814 9.492663 10.610086 10.565887 40 H 5.882773 6.142689 7.491829 8.486111 8.306140 41 H 2.144379 1.081201 2.145028 3.400278 3.866459 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867987 3.379518 2.166307 1.083303 44 H 2.716109 3.950510 4.873476 4.922895 3.996105 45 H 3.453901 4.477311 5.691407 6.104951 5.400439 46 H 3.319550 3.663763 4.763791 5.475638 5.252273 47 H 4.012876 4.735695 5.661609 5.993375 5.440164 48 H 2.672649 3.195707 3.950232 4.277161 3.896933 31 32 33 34 35 31 C 0.000000 32 H 6.483926 0.000000 33 H 3.058036 4.158281 0.000000 34 H 4.434145 4.814093 4.817070 0.000000 35 H 2.805570 7.113617 4.799781 3.531284 0.000000 36 H 7.828614 8.693477 8.580085 5.281674 5.211907 37 H 9.094954 8.248328 9.230102 5.663465 6.806634 38 H 10.988984 8.918130 10.804212 7.026527 8.930658 39 H 9.408739 7.054782 9.294743 4.979324 8.067558 40 H 7.100163 6.208487 7.413945 2.736052 5.613541 41 H 3.363486 5.185940 4.004695 3.177903 4.516098 42 H 3.384171 7.961030 4.658027 6.930641 6.036837 43 H 2.129966 8.021357 4.066516 6.552395 4.538956 44 H 2.769753 5.161920 2.731048 3.613372 2.597063 45 H 4.082218 4.579212 3.808975 2.518543 3.043969 46 H 4.256898 7.273113 6.134744 2.689263 3.057134 47 H 4.448002 8.510523 6.798327 3.945981 2.525970 48 H 3.098758 7.810716 5.670011 3.788972 2.475722 36 37 38 39 40 36 H 0.000000 37 H 2.316695 0.000000 38 H 4.714120 2.460132 0.000000 39 H 6.282433 4.948540 4.291517 0.000000 40 H 4.739773 4.288343 4.949276 2.474888 0.000000 41 H 8.239563 8.838573 10.122321 7.367843 5.472356 42 H 11.080170 12.219804 13.899458 11.591210 9.509621 43 H 9.681041 11.097960 13.068794 11.517183 9.215154 44 H 6.043329 7.053044 8.983046 8.205632 6.031922 45 H 4.831169 5.465769 7.258950 6.560861 4.499861 46 H 5.806007 6.889752 8.470730 6.395674 4.056860 47 H 5.370626 6.979088 8.883894 7.560690 5.167543 48 H 6.700208 8.116083 9.932190 8.098395 5.710658 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441456 5.919377 4.469391 0.000000 45 H 4.560384 7.160310 6.041323 1.774007 0.000000 46 H 3.499764 6.436992 6.087596 4.752845 4.375517 47 H 4.900840 6.914260 6.022179 4.939786 4.826472 48 H 3.547593 5.178797 4.598593 4.434789 4.737024 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338054 0.0735404 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1362864660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0951798679 Hartrees. 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-44707.chk" B after Tr= -0.000351 0.000014 0.000025 Rot= 1.000000 0.000000 -0.000005 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000259 -0.000000295 -0.000000214 2 9 0.000000148 -0.000000114 -0.000000124 3 9 0.000000394 0.000000298 0.000000159 4 8 0.000000089 0.000000157 0.000000108 5 7 -0.000000256 0.000000305 -0.000000084 6 7 0.000000014 0.000000139 -0.000000010 7 7 -0.000000008 0.000000230 0.000000091 8 7 0.000000118 -0.000000018 -0.000000136 9 7 0.000000078 -0.000000033 0.000000356 10 6 -0.000000477 0.000000326 0.000000638 11 6 -0.000000510 -0.000000214 0.000000617 12 6 -0.000000428 0.000000013 0.000000040 13 6 0.000000360 0.000000162 0.000000097 14 6 0.000000042 -0.000000195 -0.000000126 15 6 0.000000201 -0.000000205 -0.000000388 16 6 0.000000088 -0.000000175 -0.000000156 17 6 0.000000292 -0.000000357 -0.000000379 18 6 -0.000000314 -0.000000202 0.000000263 19 6 -0.000000560 0.000000278 -0.000000232 20 6 -0.000000026 -0.000000147 -0.000000177 21 6 -0.000000148 -0.000000074 -0.000000132 22 6 -0.000000155 -0.000000162 -0.000000052 23 6 0.000000024 -0.000000017 -0.000000044 24 6 -0.000000088 0.000000081 0.000000190 25 6 -0.000000049 -0.000000039 0.000000126 26 6 -0.000000069 -0.000000025 -0.000000128 27 6 0.000000267 0.000000074 0.000000098 28 6 0.000000279 0.000000272 0.000000037 29 6 0.000000148 0.000000210 0.000000110 30 6 0.000000158 0.000000014 0.000000042 31 6 -0.000000012 -0.000000042 -0.000000183 32 1 -0.000000258 0.000000341 0.000000395 33 1 -0.000000150 0.000000078 0.000000144 34 1 0.000000116 0.000000006 -0.000000023 35 1 0.000000067 -0.000000114 -0.000000189 36 1 -0.000000113 -0.000000408 -0.000000317 37 1 -0.000000273 -0.000000253 -0.000000186 38 1 -0.000000306 -0.000000167 -0.000000064 39 1 -0.000000016 0.000000180 0.000000149 40 1 0.000000103 0.000000064 0.000000053 41 1 0.000000244 0.000000212 0.000000169 42 1 0.000000292 0.000000211 0.000000072 43 1 0.000000159 -0.000000017 -0.000000087 44 1 -0.000000101 -0.000000133 0.000000025 45 1 -0.000000124 -0.000000018 -0.000000039 46 1 0.000000349 0.000000004 -0.000000086 47 1 0.000000331 -0.000000181 -0.000000290 48 1 0.000000341 -0.000000050 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000638 RMS 0.000000215 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 0.000000079 Search for a local minimum. Step number 115 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 DE= -1.45D-08 DEPred=-1.45D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 9.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00000 0.00245 0.00312 0.00373 0.00686 Eigenvalues --- 0.00704 0.00822 0.00937 0.01249 0.01472 Eigenvalues --- 0.01603 0.01694 0.01879 0.01961 0.01998 Eigenvalues --- 0.02091 0.02110 0.02161 0.02174 0.02181 Eigenvalues --- 0.02205 0.02228 0.02244 0.02253 0.02291 Eigenvalues --- 0.02329 0.02393 0.02423 0.02516 0.02823 Eigenvalues --- 0.02880 0.03400 0.03759 0.04042 0.04644 Eigenvalues --- 0.04895 0.05046 0.05220 0.05416 0.05513 Eigenvalues --- 0.05605 0.05946 0.06094 0.06456 0.06934 Eigenvalues --- 0.07864 0.08580 0.08912 0.09765 0.12314 Eigenvalues --- 0.12757 0.13441 0.13905 0.14557 0.14953 Eigenvalues --- 0.15366 0.15623 0.15807 0.15851 0.15903 Eigenvalues --- 0.15950 0.15983 0.16064 0.16400 0.16734 Eigenvalues --- 0.18704 0.19215 0.19504 0.20191 0.21059 Eigenvalues --- 0.21646 0.21949 0.22454 0.22514 0.22762 Eigenvalues --- 0.22988 0.23443 0.23562 0.24234 0.24648 Eigenvalues --- 0.24965 0.25080 0.25163 0.25790 0.26692 Eigenvalues --- 0.27666 0.27985 0.30133 0.31330 0.31444 Eigenvalues --- 0.31914 0.33010 0.33762 0.34181 0.34420 Eigenvalues --- 0.34595 0.34781 0.35353 0.35432 0.35532 Eigenvalues --- 0.35561 0.35619 0.35700 0.35819 0.35932 Eigenvalues --- 0.36029 0.36508 0.36600 0.37004 0.37822 Eigenvalues --- 0.38324 0.39210 0.40428 0.41351 0.41978 Eigenvalues --- 0.42392 0.43295 0.43797 0.44111 0.45048 Eigenvalues --- 0.45217 0.46228 0.46818 0.47362 0.47836 Eigenvalues --- 0.48041 0.49272 0.49651 0.50588 0.51387 Eigenvalues --- 0.52254 0.53367 0.54804 0.56428 0.57561 Eigenvalues --- 0.63316 0.64677 1.29386 Eigenvalue 1 is 2.41D-06 Eigenvector: D73 D75 D74 D76 D66 1 -0.26288 -0.26222 -0.25416 -0.25349 0.21928 D65 D64 D68 D63 D67 1 0.21864 0.19705 0.19694 0.19640 0.19630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-5.13448638D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.99844 0.00156 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 0.00002 0.00002 3.28313 R2 3.25236 0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 -0.00000 0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 0.00000 0.00000 0.00001 0.00001 2.65096 R6 1.84004 -0.00000 0.00000 0.00000 0.00000 1.84005 R7 2.55414 0.00000 0.00000 0.00001 0.00001 2.55415 R8 2.54570 -0.00000 -0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 0.00000 -0.00000 -0.00001 -0.00001 2.72665 R10 2.48936 -0.00000 -0.00000 -0.00000 -0.00000 2.48936 R11 2.56827 0.00000 -0.00000 0.00000 0.00000 2.56827 R12 2.48546 0.00000 0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 0.00000 -0.00000 -0.00001 -0.00001 2.45420 R14 2.60921 0.00000 -0.00000 -0.00001 -0.00001 2.60920 R15 2.18567 0.00000 -0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 0.00000 -0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.93059 0.00000 0.00000 -0.00000 -0.00000 2.93058 R19 2.06057 -0.00000 0.00000 0.00000 0.00000 2.06058 R20 2.05881 -0.00000 -0.00000 -0.00000 -0.00000 2.05880 R21 2.95057 0.00000 -0.00000 -0.00001 -0.00001 2.95056 R22 2.87829 0.00000 -0.00000 -0.00000 -0.00000 2.87828 R23 2.89797 0.00000 -0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 0.00000 -0.00000 -0.00000 -0.00000 2.84359 R25 2.06385 0.00000 0.00000 0.00000 0.00000 2.06386 R26 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 0.00000 -0.00000 0.00000 0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 -0.00000 0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 -0.00000 -0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 -0.00000 0.00000 -0.00000 -0.00000 2.78285 R32 2.71120 -0.00000 -0.00000 0.00000 0.00000 2.71120 R33 2.64195 -0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 -0.00000 -0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 -0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 -0.00000 -0.00000 0.00000 0.00000 2.64087 R38 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 -0.00000 0.00000 0.00000 2.63929 R40 2.61617 -0.00000 -0.00000 0.00000 0.00000 2.61617 R41 2.04824 -0.00000 -0.00000 0.00000 0.00000 2.04824 R42 2.04644 -0.00000 0.00000 0.00000 0.00000 2.04645 R43 2.62958 0.00000 -0.00000 0.00001 0.00001 2.62958 R44 2.63054 0.00000 0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 0.00000 -0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 0.00000 -0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 0.00000 -0.00000 0.00000 0.00000 2.61484 R48 2.62515 -0.00000 -0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 0.00000 0.00000 2.61111 R51 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55984 -0.00000 -0.00000 -0.00001 -0.00001 1.55983 A2 1.87129 0.00000 0.00000 -0.00001 -0.00001 1.87129 A3 1.91139 -0.00000 -0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 0.00000 0.00000 -0.00001 -0.00001 2.10247 A5 2.26616 -0.00000 -0.00000 0.00001 0.00001 2.26617 A6 1.78736 0.00000 -0.00000 0.00000 0.00000 1.78736 A7 1.78767 -0.00000 -0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 -0.00000 0.00000 0.00000 0.00000 1.96260 A9 2.00995 -0.00000 0.00000 0.00000 0.00000 2.00995 A10 2.12365 0.00000 -0.00000 0.00000 0.00000 2.12365 A11 2.14956 -0.00000 -0.00000 -0.00000 -0.00000 2.14956 A12 1.92835 0.00000 0.00000 0.00000 0.00000 1.92836 A13 2.14303 -0.00000 -0.00000 0.00000 0.00000 2.14303 A14 2.21180 -0.00000 0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 0.00000 -0.00000 -0.00000 -0.00000 1.95291 A16 1.91093 -0.00000 0.00000 0.00000 0.00000 1.91093 A17 1.85398 -0.00000 -0.00000 0.00001 0.00001 1.85399 A18 1.92479 -0.00000 0.00000 -0.00000 -0.00000 1.92479 A19 1.91806 0.00000 -0.00000 -0.00000 -0.00000 1.91805 A20 1.90135 0.00000 0.00000 -0.00000 -0.00000 1.90135 A21 1.91807 0.00000 0.00000 -0.00000 -0.00000 1.91807 A22 1.92542 0.00000 -0.00000 0.00000 0.00000 1.92542 A23 1.86601 -0.00000 -0.00000 -0.00000 -0.00000 1.86601 A24 1.91940 -0.00000 0.00000 0.00000 0.00000 1.91941 A25 1.90637 0.00000 -0.00000 0.00000 0.00000 1.90637 A26 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A27 1.93838 -0.00000 0.00000 0.00001 0.00001 1.93839 A28 1.92829 0.00000 -0.00000 0.00001 0.00001 1.92829 A29 1.88523 -0.00000 -0.00000 -0.00000 -0.00000 1.88523 A30 1.91050 0.00000 -0.00000 -0.00001 -0.00001 1.91049 A31 1.90815 0.00000 0.00000 0.00000 0.00000 1.90815 A32 1.89248 -0.00000 0.00000 -0.00000 -0.00000 1.89248 A33 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A34 1.93145 0.00000 0.00000 -0.00000 -0.00000 1.93145 A35 1.93000 -0.00000 -0.00000 0.00001 0.00001 1.93000 A36 1.90149 0.00000 0.00000 -0.00000 -0.00000 1.90149 A37 1.89358 0.00000 -0.00000 0.00000 0.00000 1.89358 A38 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A39 1.98376 -0.00000 -0.00000 0.00000 0.00000 1.98376 A40 2.13780 -0.00000 0.00000 -0.00001 -0.00001 2.13779 A41 2.16148 0.00000 -0.00000 0.00001 0.00001 2.16149 A42 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A43 2.11514 -0.00000 -0.00000 -0.00000 -0.00000 2.11514 A44 2.23918 -0.00000 0.00000 -0.00000 -0.00000 2.23918 A45 1.98988 0.00000 -0.00000 0.00000 0.00000 1.98988 A46 2.08302 0.00000 0.00000 -0.00001 -0.00001 2.08301 A47 2.21023 -0.00000 0.00000 0.00000 0.00000 2.21023 A48 2.11537 -0.00000 0.00000 0.00001 0.00001 2.11538 A49 2.09193 0.00000 -0.00000 -0.00001 -0.00001 2.09192 A50 2.07588 0.00000 -0.00000 0.00000 0.00000 2.07588 A51 2.10804 -0.00000 0.00000 -0.00000 -0.00000 2.10804 A52 2.09622 -0.00000 0.00000 0.00000 0.00000 2.09622 A53 2.07874 0.00000 -0.00000 0.00000 0.00000 2.07874 A54 2.09142 -0.00000 -0.00000 0.00000 0.00000 2.09142 A55 2.10213 0.00000 -0.00000 -0.00000 -0.00000 2.10213 A56 2.08959 0.00000 0.00000 -0.00000 -0.00000 2.08959 A57 2.09402 -0.00000 0.00000 0.00000 0.00000 2.09402 A58 2.09750 -0.00000 -0.00000 -0.00000 -0.00000 2.09750 A59 2.09166 0.00000 -0.00000 0.00000 0.00000 2.09166 A60 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A61 2.08973 -0.00000 0.00000 0.00000 0.00000 2.08973 A62 2.10055 -0.00000 -0.00000 0.00000 0.00000 2.10055 A63 2.10640 -0.00000 0.00000 0.00000 0.00000 2.10640 A64 2.08099 0.00000 0.00000 0.00000 0.00000 2.08099 A65 2.09578 -0.00000 -0.00000 -0.00000 -0.00000 2.09578 A66 2.10508 0.00000 -0.00000 -0.00000 -0.00000 2.10508 A67 2.13234 -0.00000 -0.00000 -0.00000 -0.00000 2.13234 A68 2.04530 -0.00000 0.00000 0.00000 0.00000 2.04530 A69 2.09118 -0.00000 -0.00000 -0.00000 -0.00000 2.09118 A70 2.09001 0.00000 -0.00000 -0.00000 -0.00000 2.09001 A71 2.10194 0.00000 0.00000 0.00000 0.00000 2.10195 A72 2.07174 -0.00000 -0.00000 0.00000 0.00000 2.07174 A73 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A74 2.13734 -0.00000 0.00000 -0.00000 -0.00000 2.13734 A75 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 A76 2.09257 -0.00000 -0.00000 0.00000 0.00000 2.09257 A77 2.12621 -0.00000 0.00000 -0.00000 -0.00000 2.12621 A78 2.07805 -0.00000 -0.00000 0.00000 0.00000 2.07805 A79 2.12719 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A80 2.07795 0.00000 -0.00000 0.00000 0.00000 2.07795 A81 2.07980 -0.00000 -0.00000 -0.00000 -0.00000 2.07980 A82 2.05327 0.00000 0.00000 0.00000 0.00000 2.05327 A83 2.15009 0.00000 -0.00000 -0.00000 -0.00000 2.15009 A84 3.13950 0.00000 -0.00000 0.00002 0.00002 3.13952 A85 3.14453 0.00000 -0.00000 -0.00001 -0.00001 3.14453 D1 -0.00088 -0.00000 0.00000 -0.00003 -0.00003 -0.00091 D2 3.12333 -0.00000 -0.00000 -0.00003 -0.00003 3.12330 D3 0.00786 0.00000 -0.00000 0.00003 0.00003 0.00789 D4 -3.11158 0.00000 -0.00000 0.00001 0.00001 -3.11157 D5 1.15827 -0.00000 0.00000 -0.00004 -0.00004 1.15824 D6 -0.96101 -0.00000 0.00000 -0.00004 -0.00004 -0.96105 D7 -3.05788 0.00000 0.00000 -0.00004 -0.00004 -3.05791 D8 0.00897 0.00000 -0.00000 -0.00001 -0.00001 0.00896 D9 3.07335 0.00000 0.00000 -0.00001 -0.00001 3.07333 D10 -0.01112 -0.00000 0.00000 0.00001 0.00001 -0.01110 D11 3.13155 -0.00000 0.00000 -0.00002 -0.00002 3.13153 D12 -3.06600 -0.00000 -0.00000 0.00002 0.00002 -3.06599 D13 0.07666 -0.00000 -0.00000 -0.00002 -0.00002 0.07665 D14 -1.59050 -0.00000 0.00000 -0.00002 -0.00002 -1.59052 D15 2.55322 -0.00000 -0.00000 -0.00002 -0.00002 2.55320 D16 0.50267 -0.00000 -0.00000 -0.00002 -0.00002 0.50265 D17 1.45626 -0.00000 0.00000 -0.00002 -0.00002 1.45624 D18 -0.68321 -0.00000 0.00000 -0.00002 -0.00002 -0.68323 D19 -2.73376 -0.00000 0.00000 -0.00003 -0.00003 -2.73379 D20 -0.00429 -0.00000 0.00000 0.00001 0.00001 -0.00428 D21 3.13073 -0.00000 0.00000 0.00001 0.00001 3.13074 D22 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D23 -3.13699 0.00000 -0.00000 -0.00000 -0.00000 -3.13700 D24 0.00781 -0.00000 -0.00000 -0.00001 -0.00001 0.00780 D25 -3.13491 -0.00000 0.00000 0.00003 0.00003 -3.13488 D26 -0.00636 0.00000 -0.00000 0.00002 0.00002 -0.00634 D27 -3.13030 0.00000 0.00000 0.00002 0.00002 -3.13028 D28 0.01278 -0.00000 -0.00000 0.00001 0.00001 0.01278 D29 -3.13988 -0.00000 -0.00000 0.00000 0.00000 -3.13988 D30 0.88829 -0.00000 0.00000 -0.00003 -0.00003 0.88826 D31 3.01117 0.00000 0.00000 -0.00002 -0.00002 3.01115 D32 -1.15368 -0.00000 0.00000 -0.00002 -0.00002 -1.15370 D33 3.01984 -0.00000 0.00000 -0.00003 -0.00003 3.01982 D34 -1.14046 0.00000 0.00000 -0.00002 -0.00002 -1.14048 D35 0.97788 -0.00000 0.00000 -0.00003 -0.00003 0.97785 D36 -1.16693 -0.00000 0.00000 -0.00003 -0.00003 -1.16696 D37 0.95595 0.00000 0.00000 -0.00003 -0.00003 0.95593 D38 3.07429 -0.00000 0.00000 -0.00003 -0.00003 3.07426 D39 -1.01743 -0.00000 0.00000 -0.00001 -0.00001 -1.01744 D40 1.10609 0.00000 0.00000 -0.00002 -0.00002 1.10607 D41 -3.10976 0.00000 0.00000 -0.00002 -0.00001 -3.10978 D42 -3.13592 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0.00000 0.00002 0.00002 -0.03431 D79 -0.01253 -0.00000 -0.00000 0.00001 0.00001 -0.01251 D80 3.10822 0.00000 0.00000 0.00001 0.00002 3.10824 D81 -3.13129 0.00000 0.00000 -0.00001 -0.00001 -3.13131 D82 0.00514 0.00000 -0.00000 -0.00000 -0.00000 0.00514 D83 0.00936 0.00000 0.00000 -0.00001 -0.00001 0.00935 D84 -3.13739 0.00000 -0.00000 -0.00000 -0.00000 -3.13739 D85 0.00666 0.00000 -0.00000 -0.00001 -0.00001 0.00665 D86 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D87 -3.11430 -0.00000 -0.00000 -0.00001 -0.00001 -3.11430 D88 0.01749 -0.00000 -0.00000 -0.00000 -0.00000 0.01749 D89 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14111 D90 0.00250 0.00000 0.00000 -0.00000 -0.00000 0.00250 D91 0.00926 0.00000 -0.00000 -0.00001 -0.00001 0.00925 D92 -3.12936 -0.00000 -0.00000 -0.00001 -0.00001 -3.12936 D93 3.13896 -0.00000 -0.00000 0.00000 0.00000 3.13896 D94 -0.00106 -0.00000 0.00000 0.00000 0.00000 -0.00106 D95 -0.00562 -0.00000 0.00000 0.00000 0.00000 -0.00562 D96 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D97 -0.00038 0.00000 -0.00000 0.00000 0.00000 -0.00038 D98 -3.13678 0.00000 0.00000 -0.00000 -0.00000 -3.13678 D99 3.13962 -0.00000 -0.00000 0.00001 0.00001 3.13962 D100 0.00323 -0.00000 0.00000 -0.00000 -0.00000 0.00322 D101 -3.11103 0.00000 0.00000 -0.00001 -0.00001 -3.11105 D102 0.01924 0.00000 -0.00000 -0.00001 -0.00001 0.01924 D103 -0.00133 0.00000 0.00000 -0.00000 -0.00000 -0.00133 D104 3.12895 0.00000 -0.00000 0.00001 0.00001 3.12896 D105 -0.02424 0.00000 0.00000 0.00002 0.00002 -0.02423 D106 3.10848 -0.00000 0.00000 0.00001 0.00001 3.10849 D107 -3.13342 0.00000 0.00000 0.00000 0.00000 -3.13341 D108 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00069 D109 -3.14079 0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D110 0.00246 0.00000 -0.00000 0.00000 0.00000 0.00246 D111 0.01220 0.00000 0.00000 -0.00001 -0.00001 0.01219 D112 -3.12774 0.00000 0.00000 -0.00001 -0.00001 -3.12775 D113 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14141 D114 -0.00177 -0.00000 -0.00000 0.00001 0.00001 -0.00176 D115 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D116 3.13816 -0.00000 -0.00000 0.00001 0.00001 3.13817 D117 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D118 3.14123 -0.00000 -0.00000 0.00001 0.00001 3.14123 D119 -3.14016 0.00000 0.00000 -0.00001 -0.00001 -3.14016 D120 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D121 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D122 0.00165 0.00000 -0.00000 -0.00000 -0.00000 0.00165 D123 -0.00727 -0.00000 -0.00000 -0.00001 -0.00001 -0.00728 D124 -3.14012 0.00000 0.00000 -0.00001 -0.00001 -3.14012 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000315 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.312352D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003775 7.876247 6.630967 2 9 0 -2.037041 10.798989 2.860015 3 9 0 2.342059 9.517136 -0.057498 4 8 0 1.068434 8.394047 4.422442 5 7 0 1.132499 11.116133 5.112626 6 7 0 2.111606 10.809748 5.992567 7 7 0 2.806397 12.409974 4.556837 8 7 0 -0.505574 7.375471 6.475028 9 7 0 3.790040 4.382793 12.017774 10 6 0 3.088070 11.611661 5.620053 11 6 0 1.571699 12.064867 4.263065 12 6 0 -0.112551 10.386958 5.120486 13 6 0 -0.073899 9.166391 4.164611 14 6 0 -1.363298 8.304986 4.347107 15 6 0 -1.347208 7.085117 3.417911 16 6 0 -1.492524 7.846371 5.774440 17 6 0 -2.215720 7.206166 8.006490 18 6 0 -0.890206 7.012972 7.750594 19 6 0 3.003348 4.831948 11.298668 20 6 0 0.112405 6.461158 8.677357 21 6 0 -0.129337 6.399368 10.052970 22 6 0 0.812324 5.864663 10.914013 23 6 0 2.024309 5.386555 10.408567 24 6 0 2.280233 5.453596 9.037198 25 6 0 1.330370 5.986968 8.182867 26 6 0 0.038757 9.658152 2.727469 27 6 0 1.154996 9.346413 1.957310 28 6 0 1.257115 9.832193 0.665175 29 6 0 0.283157 10.631443 0.093095 30 6 0 -0.835677 10.950809 0.852049 31 6 0 -0.934603 10.461795 2.140568 32 1 0 4.037294 11.627516 6.135956 33 1 0 0.962406 12.462225 3.463946 34 1 0 0.964571 8.014243 5.312989 35 1 0 -2.224909 8.931444 4.106362 36 1 0 -2.763610 6.974999 8.906990 37 1 0 -1.054955 6.790228 10.460603 38 1 0 0.620386 5.822130 11.979901 39 1 0 3.222377 5.085702 8.647566 40 1 0 1.524192 6.036157 7.118556 41 1 0 1.941972 8.734706 2.376210 42 1 0 0.407181 10.991384 -0.920766 43 1 0 -1.632943 11.572197 0.462446 44 1 0 -0.928052 11.056607 4.845671 45 1 0 -0.261711 10.050310 6.145850 46 1 0 -0.449577 6.493869 3.603882 47 1 0 -2.225806 6.459141 3.588411 48 1 0 -1.344583 7.399062 2.372569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867964 0.000000 3 F 8.718143 5.415860 0.000000 4 O 4.661393 4.227162 4.790961 0.000000 5 N 5.469094 3.901387 5.545269 2.808952 0.000000 6 N 5.931282 5.198487 6.190900 3.064166 1.351599 7 N 7.656030 5.378975 5.465913 4.377927 2.187432 8 N 2.552665 5.209049 7.441077 2.779948 4.304878 9 N 9.347612 12.609005 13.201148 9.010348 10.004072 10 C 7.217052 5.877500 6.097389 3.983245 2.080214 11 C 6.639764 4.073573 5.074608 3.708585 1.347126 12 C 4.116357 2.997192 5.795966 2.419439 1.442882 13 C 4.041232 2.867276 4.877097 1.402825 2.481052 14 C 2.844467 2.980843 5.882136 2.434529 3.836348 15 C 3.700517 3.818372 5.621732 2.925355 5.026937 16 C 1.737357 4.184296 7.176837 2.947262 4.245007 17 C 1.721076 6.279053 9.546823 5.004211 5.905325 18 C 2.542829 6.290224 8.813891 4.101248 5.280733 19 C 8.193944 11.498781 12.302471 7.982163 9.014332 20 C 3.987576 7.568247 9.518826 4.770152 5.951192 21 C 4.706769 8.644918 10.865074 6.092311 6.946014 22 C 6.078945 9.865766 11.664248 6.971647 7.831765 23 C 6.763909 10.137537 11.256162 6.767008 7.853049 24 C 6.291258 9.239571 9.961409 5.604524 6.984546 25 C 4.976202 7.926397 9.021597 4.472521 5.981126 26 C 5.260179 2.372344 3.616783 2.351836 3.001825 27 C 6.426494 3.621319 2.344721 2.644120 3.617794 28 C 7.587594 4.074737 1.341126 4.027520 4.630751 29 C 7.819130 3.614864 2.345940 4.936177 5.113903 30 C 6.895613 2.344836 3.602873 4.786479 4.696122 31 C 5.579445 1.358923 4.057141 3.673512 3.678885 32 H 7.993354 6.950956 6.759171 4.712280 3.121947 33 H 6.840454 3.482495 4.793491 4.180913 2.135191 34 H 4.183764 4.773005 5.744414 0.973711 3.112887 35 H 2.844944 2.253086 6.207895 3.351837 4.130088 36 H 2.459717 7.191433 10.625081 6.067077 6.835631 37 H 4.432093 8.648907 11.384471 6.598516 7.217982 38 H 6.779752 10.723963 12.708902 7.995667 8.686092 39 H 7.114688 9.684982 9.807685 5.782412 7.295854 40 H 4.911838 7.314514 8.017597 3.610594 5.475704 41 H 6.580298 4.508644 2.587509 2.250818 3.716774 42 H 8.852534 4.506166 2.581161 5.977732 6.078113 43 H 7.320511 2.551369 4.504915 5.751491 5.429534 44 H 4.196498 2.288898 6.091360 3.354744 2.078624 45 H 3.532818 3.809071 6.748734 2.735440 2.036505 46 H 4.195013 4.648380 5.508092 2.566140 5.113179 47 H 3.445369 4.404597 6.596163 3.910432 5.940456 48 H 4.595059 3.503799 4.897223 3.318829 5.240273 6 7 8 9 10 6 N 0.000000 7 N 2.259376 0.000000 8 N 4.344728 6.324146 0.000000 9 N 8.968055 11.003125 7.624334 0.000000 10 C 1.317313 1.359070 5.620549 9.678849 0.000000 11 C 2.204088 1.315249 5.585543 11.138708 2.084753 12 C 2.426139 3.595908 3.325403 9.942474 3.463155 13 C 3.289145 4.355545 2.954956 9.974218 4.253905 14 C 4.588718 5.855021 2.475426 10.038906 5.689391 15 C 5.697817 6.848627 3.184119 10.375525 6.709003 16 C 4.671074 6.386685 1.298707 8.881501 5.931533 17 C 5.980588 8.012576 2.301877 7.754418 7.296140 18 C 5.149470 7.279600 1.380731 6.857942 6.443122 19 C 8.042636 10.144829 6.484562 1.156607 8.844114 20 C 5.487725 7.721702 2.463355 5.385443 6.688002 21 C 6.400011 8.657563 3.727734 4.825821 7.561115 22 C 7.096663 9.339759 4.870727 3.504429 8.138367 23 C 6.994262 9.175119 5.082207 2.591311 7.925490 24 C 6.163325 8.291060 4.244884 3.508557 7.088811 25 C 5.354152 7.522084 2.866243 4.830100 6.426095 26 C 4.035312 4.310330 4.421666 11.323044 4.634819 27 C 4.397699 4.343970 5.201142 11.523624 4.720573 28 C 5.483328 4.918361 6.549576 12.844967 5.574022 29 C 6.178899 5.427238 7.207810 13.911931 6.275001 30 C 5.927167 5.396232 6.671575 13.755345 6.210184 31 C 4.923247 4.860951 5.338258 12.523407 5.441591 32 H 2.097041 2.149642 6.231574 9.335038 1.080478 33 H 3.231914 2.144165 6.090702 12.101269 3.144949 34 H 3.097154 4.825613 1.979821 8.131718 4.188670 35 H 5.088336 6.133281 3.314777 10.929790 6.140242 36 H 6.853239 8.915590 3.342685 7.703690 8.157496 37 H 6.793157 9.019203 4.065605 5.629787 7.990106 38 H 7.933992 10.162687 5.829604 3.481355 8.947390 39 H 6.406834 8.399527 4.884729 3.489216 7.195276 40 H 4.939643 6.987989 2.515519 5.645354 5.981427 41 H 4.172842 4.360041 4.963699 10.738448 4.484743 42 H 7.122656 6.145955 8.282856 14.917206 7.096071 43 H 6.721995 6.097020 7.418532 14.649979 6.992170 44 H 3.258194 3.982604 4.047722 10.873787 4.127589 45 H 2.496573 4.184048 2.706030 9.111363 3.733003 46 H 5.558083 6.819809 3.003970 9.655288 6.540007 47 H 6.597036 7.853236 3.483018 10.561998 7.675500 48 H 6.056600 6.863738 4.187440 11.335441 6.923912 11 12 13 14 15 11 C 0.000000 12 C 2.527301 0.000000 13 C 3.334494 1.550798 0.000000 14 C 4.770532 2.548939 1.561369 0.000000 15 C 5.833714 3.914753 2.551584 1.533540 0.000000 16 C 5.428575 2.964214 2.519226 1.504762 2.480696 17 C 7.208658 4.782235 4.815591 3.914730 4.671619 18 C 6.614037 4.348102 4.261789 3.671082 4.357315 19 C 10.191391 8.873381 8.896720 8.913686 9.279571 20 C 7.281282 5.302248 5.264777 4.932389 5.493775 21 C 8.277343 6.342756 6.506325 6.140921 6.780669 22 C 9.124379 7.407530 7.565793 7.335718 7.895861 23 C 9.086909 7.585117 7.594513 7.532226 7.944905 24 C 8.185553 6.738257 6.562689 6.588072 6.884517 25 C 7.236294 5.551586 5.312917 5.228969 5.574958 26 C 3.240408 2.506110 1.523121 2.533781 3.003019 27 C 3.588891 3.563017 2.532739 3.624570 3.675301 28 C 4.246011 4.693991 3.802755 4.770278 4.680436 29 C 4.593876 5.048864 4.341786 5.120531 5.127273 30 C 4.321066 4.365822 3.838948 4.415223 4.667857 31 C 3.654639 3.092132 2.552573 3.115191 3.633703 32 H 3.127004 4.448750 5.181240 6.588291 7.550763 33 H 1.080612 2.864680 3.525249 4.844740 5.852327 34 H 4.228298 2.612858 1.929933 2.537013 3.130322 35 H 4.925153 2.758446 2.164587 1.092146 2.157139 36 H 8.140498 5.745188 5.875960 4.951996 5.669948 37 H 8.551644 6.507030 6.800599 6.305902 7.054919 38 H 9.971275 8.272026 8.529061 8.267958 8.875485 39 H 8.405792 7.187861 6.900315 7.063013 7.226898 40 H 6.670939 5.059711 4.591084 4.600664 4.800002 41 H 3.845425 3.805529 2.729188 3.872197 3.824263 42 H 5.420384 6.093618 5.424305 6.172667 6.095976 43 H 4.995714 5.041203 4.682365 5.083106 5.380549 44 H 2.757676 1.090410 2.183194 2.830092 4.241099 45 H 3.311301 1.089472 2.177589 2.737723 4.172808 46 H 5.962894 4.191636 2.756434 2.160420 1.090825 47 H 6.804437 4.716020 3.505982 2.174093 1.092177 48 H 5.817939 4.242225 2.819487 2.172521 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432061 0.000000 18 C 2.227672 1.363742 0.000000 19 C 7.734125 6.611658 5.701356 0.000000 20 C 3.594653 2.534811 1.472622 4.228847 0.000000 21 C 4.717829 3.031831 2.501273 3.717833 1.398059 22 C 5.971155 4.407082 3.771530 2.452558 2.418330 23 C 6.316165 5.201808 4.266668 1.434707 2.794144 24 C 5.532147 4.934314 3.760144 2.454300 2.417466 25 C 4.150497 3.753973 2.484050 3.720368 1.397432 26 C 3.861530 6.242032 5.752542 10.273583 6.754803 27 C 4.881595 7.248100 6.571905 10.538395 7.387200 28 C 6.132585 8.535309 7.922257 11.879519 8.767514 29 C 6.571709 8.977680 8.550287 12.907302 9.545155 30 C 5.856529 8.192246 7.943517 12.700804 9.071454 31 C 4.511845 6.830038 6.585495 11.448730 7.735045 32 H 6.708699 7.883363 6.941277 8.596650 6.968122 33 H 5.715871 7.639460 7.176481 11.125172 7.994683 34 H 2.505680 4.245255 3.222524 7.078980 3.802266 35 H 2.120439 4.264700 4.329249 9.791313 5.697311 36 H 3.491105 1.079130 2.201893 6.600802 2.930567 37 H 4.823590 2.746462 2.724134 4.583343 2.156614 38 H 6.860735 5.074156 4.646185 2.668903 3.401941 39 H 6.173041 5.871988 4.629500 2.672211 3.400690 40 H 3.766177 4.017995 2.680104 4.594710 2.145606 41 H 4.912522 7.163999 6.314238 9.796341 6.944119 42 H 7.637131 10.045067 9.628263 13.928148 10.617617 43 H 6.489899 8.735815 8.628748 13.577550 9.831263 44 H 3.389226 5.145362 4.979055 9.789967 6.073097 45 H 2.551508 3.920368 3.492225 8.027668 4.408005 46 H 2.761942 4.796830 4.202243 8.596186 5.104610 47 H 2.690880 4.480800 4.406169 9.457266 5.600411 48 H 3.434341 5.704134 5.410977 10.255234 6.538565 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406332 1.397487 0.000000 24 C 2.780702 2.417884 1.396655 0.000000 25 C 2.407925 2.782532 2.407444 1.384415 0.000000 26 C 8.019408 9.055853 9.010451 7.906655 6.701286 27 C 8.710585 9.615744 9.373363 8.157512 7.076312 28 C 10.091444 10.998991 10.737131 9.503139 8.444337 29 C 10.829577 11.836151 11.702540 10.525939 9.386811 30 C 10.289387 11.394205 11.422237 10.340450 9.114405 31 C 8.930726 10.057768 10.142634 9.109376 7.852615 32 H 7.748377 8.151119 7.826680 7.044272 6.582786 33 H 9.020276 9.952580 9.970983 9.050894 8.020759 34 H 5.125610 6.001278 5.830326 4.707187 3.532684 35 H 6.794482 8.060648 8.386888 7.530265 6.158559 36 H 2.929849 4.248328 5.263274 5.269912 4.273316 37 H 1.084299 2.132835 3.384505 3.864731 3.394567 38 H 2.146707 1.083867 2.151701 3.398589 3.866357 39 H 3.864566 3.398811 2.151048 1.083880 2.146605 40 H 3.387752 3.865444 3.390615 2.142933 1.082933 41 H 8.287145 9.077848 8.702623 7.432958 6.453014 42 H 11.907869 12.903852 12.742959 11.547141 10.429410 43 H 10.999871 12.156913 12.270411 11.237286 9.979024 44 H 7.031627 8.173736 8.474180 7.697773 6.476001 45 H 5.349065 6.434950 6.719172 5.995929 4.816110 46 H 6.457726 7.444884 7.324616 6.168870 4.938853 47 H 6.796270 7.952866 8.107309 7.141764 5.829097 48 H 7.839947 8.942197 8.942980 7.832076 6.550492 26 27 28 29 30 26 C 0.000000 27 C 1.391515 0.000000 28 C 2.401612 1.384205 0.000000 29 C 2.819034 2.426253 1.383716 0.000000 30 C 2.439835 2.785403 2.380336 1.389171 0.000000 31 C 1.392022 2.375729 2.716029 2.388277 1.381740 32 H 5.611103 5.565263 6.393905 7.183444 7.219657 33 H 3.042754 3.466313 3.851888 3.895610 3.512761 34 H 3.200701 3.615456 4.999270 5.878891 5.635983 35 H 2.748388 4.026709 4.977711 5.028589 4.074108 36 H 7.296510 8.323288 9.605066 10.016842 9.187278 37 H 8.320010 9.150080 10.514259 11.136907 10.472957 38 H 10.032989 10.637608 12.021192 12.827291 12.339067 39 H 8.129593 8.196782 9.492628 10.610053 10.565858 40 H 5.882772 6.142683 7.491819 8.486102 8.306136 41 H 2.144379 1.081200 2.145029 3.400278 3.866460 42 H 3.901648 3.398305 2.140402 1.082983 2.165459 43 H 3.404185 3.867989 3.379519 2.166305 1.083304 44 H 2.716096 3.950504 4.873469 4.922883 3.996092 45 H 3.453896 4.477320 5.691415 6.104952 5.400432 46 H 3.319527 3.663723 4.763739 5.475587 5.252236 47 H 4.012871 4.735678 5.661583 5.993349 5.440149 48 H 2.672653 3.195702 3.950209 4.277129 3.896906 31 32 33 34 35 31 C 0.000000 32 H 6.483964 0.000000 33 H 3.058054 4.158282 0.000000 34 H 4.434144 4.814005 4.817002 0.000000 35 H 2.805567 7.113596 4.799801 3.531288 0.000000 36 H 7.828631 8.693494 8.580185 5.281686 5.211901 37 H 9.094936 8.248208 9.230087 5.663447 6.806613 38 H 10.988947 8.917930 10.804135 7.026488 8.930631 39 H 9.408713 7.054616 9.294647 4.979301 8.067540 40 H 7.100162 6.208420 7.413914 2.736068 5.613534 41 H 3.363487 5.185982 4.004636 3.177900 4.516086 42 H 3.384171 7.961137 4.658041 6.930639 6.036825 43 H 2.129969 8.021431 4.066570 6.552396 4.538956 44 H 2.769734 5.161921 2.731073 3.613363 2.597062 45 H 4.082203 4.579206 3.808990 2.518531 3.043932 46 H 4.256874 7.273084 6.134701 2.689312 3.057133 47 H 4.447998 8.510494 6.798323 3.946013 2.525976 48 H 3.098748 7.810730 5.670002 3.789025 2.475723 36 37 38 39 40 36 H 0.000000 37 H 2.316756 0.000000 38 H 4.714162 2.460132 0.000000 39 H 6.282419 4.948544 4.291520 0.000000 40 H 4.739743 4.288344 4.949278 2.474888 0.000000 41 H 8.239548 8.838550 10.122281 7.367806 5.472344 42 H 11.080164 12.219783 13.899419 11.591176 9.509610 43 H 9.681062 11.097948 13.068762 11.517158 9.215153 44 H 6.043434 7.053052 8.983020 8.205618 6.031950 45 H 4.831245 5.465754 7.258909 6.560853 4.499892 46 H 5.805961 6.889770 8.470759 6.395696 4.056870 47 H 5.370533 6.979079 8.883902 7.560693 5.167526 48 H 6.700158 8.116086 9.932203 8.098416 5.710672 41 42 43 44 45 41 H 0.000000 42 H 4.279980 0.000000 43 H 4.949128 2.532335 0.000000 44 H 4.441452 5.919366 4.469382 0.000000 45 H 4.560396 7.160313 6.041316 1.774008 0.000000 46 H 3.499720 6.436934 6.087561 4.752847 4.375519 47 H 4.900816 6.914226 6.022166 4.939793 4.826454 48 H 3.547592 5.178756 4.598563 4.434790 4.737022 46 47 48 46 H 0.000000 47 H 1.776635 0.000000 48 H 1.771028 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338032 0.0735412 0.0655831 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1380307133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0969241064 Hartrees. 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-44707.chk" B after Tr= 0.000068 -0.000011 0.000007 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002884 -0.000003293 -0.000001896 2 9 -0.000000225 -0.000000293 -0.000000788 3 9 0.000001085 -0.000000098 -0.000000556 4 8 -0.000001479 0.000000508 0.000002266 5 7 0.000003798 0.000000224 0.000005111 6 7 -0.000001918 -0.000000605 -0.000002333 7 7 0.000000344 -0.000000452 0.000002337 8 7 0.000001649 -0.000001129 -0.000002276 9 7 0.000000009 -0.000000371 0.000001287 10 6 -0.000000970 0.000001975 -0.000001083 11 6 -0.000000871 -0.000000419 -0.000004017 12 6 -0.000003877 0.000000900 -0.000000875 13 6 0.000003509 -0.000000416 -0.000000316 14 6 -0.000001719 -0.000000198 -0.000000060 15 6 0.000001012 -0.000001849 -0.000000514 16 6 -0.000004687 0.000003754 0.000000547 17 6 -0.000000266 0.000002346 0.000001025 18 6 -0.000000740 -0.000001473 0.000001719 19 6 -0.000000509 0.000000809 -0.000001569 20 6 0.000000474 -0.000001567 0.000001106 21 6 0.000000565 -0.000000566 -0.000001374 22 6 0.000001150 -0.000001352 -0.000000814 23 6 -0.000001389 0.000000457 0.000000381 24 6 -0.000000442 0.000000188 0.000000825 25 6 0.000001112 0.000000537 -0.000000440 26 6 0.000001170 -0.000000448 -0.000001986 27 6 -0.000002174 0.000000105 0.000002279 28 6 -0.000000200 0.000001536 -0.000000388 29 6 -0.000000388 -0.000000249 0.000000055 30 6 -0.000000284 -0.000000232 0.000000940 31 6 0.000001365 0.000000209 -0.000001349 32 1 -0.000000113 0.000000621 0.000000739 33 1 0.000000270 0.000000040 0.000001952 34 1 0.000000609 0.000000165 -0.000002059 35 1 -0.000000102 -0.000000452 -0.000000250 36 1 -0.000000631 -0.000000675 0.000001103 37 1 -0.000000774 0.000000580 -0.000000159 38 1 -0.000000204 -0.000000084 0.000000085 39 1 -0.000000382 0.000000214 0.000000359 40 1 -0.000000180 0.000000093 0.000000882 41 1 0.000000692 0.000000268 0.000000089 42 1 0.000000726 0.000000430 -0.000000109 43 1 0.000000244 0.000000066 0.000000201 44 1 0.000000857 -0.000001275 0.000000670 45 1 0.000000261 0.000000518 0.000000554 46 1 -0.000000468 0.000000463 -0.000000468 47 1 0.000000804 0.000000257 -0.000000513 48 1 0.000000403 0.000000237 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005111 RMS 0.000001370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003644 RMS 0.000000764 Search for a local minimum. Step number 116 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 DE= 5.00D-10 DEPred=-1.31D-11 R=-3.81D+01 Trust test=-3.81D+01 RLast= 2.66D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00006 0.00208 0.00274 0.00331 0.00408 Eigenvalues --- 0.00691 0.00840 0.01066 0.01428 0.01555 Eigenvalues --- 0.01594 0.01766 0.01844 0.01911 0.02043 Eigenvalues --- 0.02107 0.02135 0.02152 0.02177 0.02183 Eigenvalues --- 0.02202 0.02202 0.02241 0.02253 0.02309 Eigenvalues --- 0.02324 0.02382 0.02404 0.02551 0.02580 Eigenvalues --- 0.02861 0.03479 0.03759 0.04040 0.04642 Eigenvalues --- 0.04826 0.05156 0.05281 0.05376 0.05465 Eigenvalues --- 0.05559 0.05671 0.05845 0.06037 0.06630 Eigenvalues --- 0.07769 0.08134 0.08621 0.09802 0.11918 Eigenvalues --- 0.12725 0.13595 0.14453 0.14905 0.15265 Eigenvalues --- 0.15281 0.15643 0.15743 0.15847 0.15902 Eigenvalues --- 0.15954 0.15986 0.16054 0.16515 0.17698 Eigenvalues --- 0.18464 0.19526 0.19924 0.20151 0.20907 Eigenvalues --- 0.21892 0.21995 0.22489 0.22563 0.22777 Eigenvalues --- 0.23262 0.23367 0.23536 0.23901 0.24306 Eigenvalues --- 0.24852 0.25039 0.25487 0.25790 0.26621 Eigenvalues --- 0.26849 0.27193 0.29730 0.31088 0.31379 Eigenvalues --- 0.31882 0.32826 0.33538 0.33807 0.34484 Eigenvalues --- 0.34533 0.34767 0.35102 0.35406 0.35498 Eigenvalues --- 0.35530 0.35617 0.35661 0.35724 0.35904 Eigenvalues --- 0.35974 0.36298 0.36517 0.36754 0.37471 Eigenvalues --- 0.38377 0.39043 0.39815 0.41362 0.41971 Eigenvalues --- 0.42583 0.43094 0.43958 0.44277 0.44680 Eigenvalues --- 0.45381 0.46202 0.46964 0.47328 0.47835 Eigenvalues --- 0.48129 0.48799 0.49854 0.50079 0.51118 Eigenvalues --- 0.51347 0.52170 0.53811 0.55385 0.56485 Eigenvalues --- 0.63136 0.63416 1.28678 Eigenvalue 1 is 5.52D-05 Eigenvector: D73 D75 D74 D76 D15 1 -0.34780 -0.33558 -0.30688 -0.29466 -0.19194 D16 D18 D19 D14 D7 1 -0.18401 -0.17009 -0.16216 -0.15580 0.13787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-5.79390886D-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= 1.00000000D-04 Quartic linear search produced a step of -0.98206. Iteration 1 RMS(Cart)= 0.00051057 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28313 -0.00000 -0.00002 0.00001 -0.00001 3.28312 R2 3.25236 0.00000 -0.00000 -0.00001 -0.00001 3.25235 R3 2.56799 -0.00000 0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 0.00000 -0.00000 0.00000 2.53436 R5 2.65096 -0.00000 -0.00001 -0.00001 -0.00001 2.65094 R6 1.84005 -0.00000 -0.00000 0.00000 -0.00000 1.84004 R7 2.55415 -0.00000 -0.00001 -0.00002 -0.00003 2.55412 R8 2.54570 0.00000 0.00000 -0.00000 0.00000 2.54570 R9 2.72665 0.00000 0.00001 -0.00000 0.00000 2.72665 R10 2.48936 0.00000 0.00000 -0.00001 -0.00001 2.48935 R11 2.56827 -0.00000 -0.00000 -0.00002 -0.00003 2.56824 R12 2.48546 0.00000 0.00000 0.00003 0.00003 2.48549 R13 2.45420 0.00000 0.00001 0.00003 0.00004 2.45424 R14 2.60920 0.00000 0.00001 0.00002 0.00002 2.60923 R15 2.18567 0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 0.00004 0.00003 2.04209 R18 2.93058 0.00000 0.00000 0.00004 0.00004 2.93063 R19 2.06058 -0.00000 -0.00000 0.00001 0.00001 2.06058 R20 2.05880 0.00000 0.00000 -0.00000 -0.00000 2.05880 R21 2.95056 0.00000 0.00001 0.00004 0.00005 2.95061 R22 2.87828 0.00000 0.00000 -0.00000 0.00000 2.87829 R23 2.89797 0.00000 0.00000 0.00002 0.00002 2.89799 R24 2.84359 0.00000 0.00000 -0.00001 -0.00001 2.84358 R25 2.06386 -0.00000 -0.00000 0.00002 0.00002 2.06387 R26 2.06136 -0.00000 -0.00000 -0.00001 -0.00001 2.06135 R27 2.06391 -0.00000 -0.00000 0.00000 -0.00000 2.06391 R28 2.06258 0.00000 0.00000 -0.00001 -0.00001 2.06257 R29 2.57710 0.00000 0.00000 -0.00002 -0.00002 2.57708 R30 2.03926 0.00000 0.00000 -0.00001 -0.00000 2.03926 R31 2.78285 0.00000 0.00000 0.00001 0.00001 2.78287 R32 2.71120 -0.00000 -0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 -0.00000 -0.00000 -0.00001 -0.00001 2.64194 R34 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 -0.00000 -0.00000 -0.00001 -0.00001 2.61440 R36 2.04903 0.00000 0.00000 -0.00001 -0.00001 2.04902 R37 2.64087 -0.00000 -0.00000 -0.00001 -0.00002 2.64085 R38 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 -0.00000 -0.00000 -0.00000 2.63929 R40 2.61617 -0.00000 -0.00000 -0.00001 -0.00001 2.61616 R41 2.04824 -0.00000 -0.00000 -0.00000 -0.00000 2.04823 R42 2.04645 -0.00000 -0.00000 0.00000 0.00000 2.04645 R43 2.62958 -0.00000 -0.00001 0.00001 0.00000 2.62958 R44 2.63054 0.00000 0.00000 0.00000 0.00000 2.63054 R45 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R46 2.04317 0.00000 0.00000 -0.00001 -0.00001 2.04317 R47 2.61484 -0.00000 -0.00000 0.00001 0.00001 2.61485 R48 2.62515 -0.00000 0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 0.00000 0.00000 0.00001 0.00001 2.04655 R50 2.61111 -0.00000 -0.00000 0.00001 0.00000 2.61111 R51 2.04715 -0.00000 -0.00000 0.00001 0.00001 2.04715 A1 1.55983 0.00000 0.00001 -0.00001 -0.00001 1.55982 A2 1.87129 0.00000 0.00001 -0.00005 -0.00004 1.87124 A3 1.91139 0.00000 0.00000 0.00001 0.00001 1.91140 A4 2.10247 0.00000 0.00001 0.00008 0.00008 2.10256 A5 2.26617 -0.00000 -0.00001 -0.00008 -0.00009 2.26607 A6 1.78736 0.00000 -0.00000 0.00001 0.00001 1.78737 A7 1.78766 -0.00000 0.00000 0.00001 0.00001 1.78767 A8 1.96260 0.00000 -0.00000 -0.00003 -0.00003 1.96257 A9 2.00995 0.00000 -0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 -0.00000 -0.00000 0.00000 0.00000 2.12365 A11 2.14956 -0.00000 0.00000 0.00000 0.00000 2.14957 A12 1.92836 -0.00000 -0.00000 -0.00002 -0.00003 1.92833 A13 2.14303 0.00000 -0.00000 0.00001 0.00001 2.14304 A14 2.21180 0.00000 0.00000 0.00002 0.00002 2.21182 A15 1.95291 0.00000 0.00000 0.00003 0.00003 1.95294 A16 1.91093 0.00000 -0.00000 -0.00001 -0.00001 1.91092 A17 1.85399 -0.00000 -0.00000 -0.00001 -0.00001 1.85398 A18 1.92479 -0.00000 0.00000 0.00004 0.00004 1.92483 A19 1.91805 0.00000 0.00000 -0.00005 -0.00005 1.91800 A20 1.90135 -0.00000 0.00000 -0.00000 -0.00000 1.90135 A21 1.91807 -0.00000 0.00000 -0.00000 -0.00000 1.91807 A22 1.92542 0.00000 -0.00000 -0.00002 -0.00002 1.92541 A23 1.86601 -0.00000 0.00000 -0.00002 -0.00002 1.86599 A24 1.91941 -0.00000 -0.00000 0.00001 0.00001 1.91942 A25 1.90637 0.00000 -0.00000 0.00004 0.00004 1.90641 A26 1.92782 0.00000 0.00000 -0.00001 -0.00001 1.92781 A27 1.93839 -0.00000 -0.00001 -0.00002 -0.00002 1.93836 A28 1.92829 -0.00000 -0.00001 0.00002 0.00001 1.92830 A29 1.88523 0.00000 0.00000 -0.00002 -0.00002 1.88521 A30 1.91049 0.00000 0.00001 0.00002 0.00003 1.91053 A31 1.90815 -0.00000 -0.00000 0.00000 -0.00000 1.90815 A32 1.89248 -0.00000 0.00000 -0.00000 0.00000 1.89248 A33 1.91398 0.00000 0.00000 0.00000 0.00001 1.91399 A34 1.93145 0.00000 0.00000 0.00001 0.00001 1.93146 A35 1.93000 -0.00000 -0.00001 -0.00004 -0.00004 1.92996 A36 1.90149 -0.00000 0.00000 0.00001 0.00001 1.90150 A37 1.89358 -0.00000 -0.00000 0.00001 0.00001 1.89359 A38 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A39 1.98376 -0.00000 -0.00000 0.00001 0.00001 1.98378 A40 2.13779 0.00000 0.00001 -0.00001 -0.00000 2.13779 A41 2.16149 -0.00000 -0.00001 -0.00000 -0.00001 2.16148 A42 1.92862 -0.00000 -0.00000 0.00002 0.00002 1.92864 A43 2.11514 0.00000 0.00000 0.00003 0.00003 2.11517 A44 2.23918 0.00000 0.00000 -0.00006 -0.00005 2.23912 A45 1.98988 -0.00000 -0.00000 0.00000 0.00000 1.98988 A46 2.08301 0.00000 0.00001 0.00002 0.00002 2.08304 A47 2.21023 -0.00000 -0.00000 -0.00002 -0.00002 2.21021 A48 2.11538 -0.00000 -0.00001 -0.00001 -0.00002 2.11536 A49 2.09192 0.00000 0.00001 0.00000 0.00001 2.09193 A50 2.07588 -0.00000 -0.00000 0.00001 0.00001 2.07589 A51 2.10804 0.00000 0.00000 -0.00000 0.00000 2.10804 A52 2.09622 -0.00000 -0.00000 -0.00002 -0.00003 2.09620 A53 2.07874 0.00000 -0.00000 0.00002 0.00002 2.07876 A54 2.09142 -0.00000 -0.00000 -0.00001 -0.00001 2.09141 A55 2.10213 0.00000 0.00000 0.00001 0.00001 2.10214 A56 2.08959 -0.00000 0.00000 -0.00000 -0.00000 2.08959 A57 2.09402 -0.00000 -0.00000 -0.00000 -0.00001 2.09402 A58 2.09750 0.00000 0.00000 -0.00001 -0.00001 2.09749 A59 2.09166 0.00000 -0.00000 0.00001 0.00001 2.09167 A60 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A61 2.08973 -0.00000 -0.00000 -0.00001 -0.00001 2.08973 A62 2.10055 -0.00000 -0.00000 0.00001 0.00001 2.10056 A63 2.10640 -0.00000 -0.00000 -0.00001 -0.00001 2.10639 A64 2.08099 0.00000 -0.00000 -0.00000 -0.00000 2.08099 A65 2.09578 0.00000 0.00000 0.00001 0.00001 2.09579 A66 2.10508 -0.00000 0.00000 -0.00001 -0.00001 2.10507 A67 2.13234 0.00000 0.00000 0.00001 0.00001 2.13235 A68 2.04530 -0.00000 -0.00000 0.00000 0.00000 2.04530 A69 2.09118 0.00000 0.00000 -0.00001 -0.00000 2.09117 A70 2.09001 0.00000 0.00000 0.00001 0.00002 2.09002 A71 2.10195 -0.00000 -0.00000 -0.00001 -0.00001 2.10193 A72 2.07174 0.00000 -0.00000 -0.00001 -0.00001 2.07173 A73 2.07411 -0.00000 -0.00000 0.00000 0.00000 2.07411 A74 2.13734 -0.00000 0.00000 0.00000 0.00000 2.13734 A75 2.06441 -0.00000 -0.00000 0.00000 0.00000 2.06441 A76 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-0.00003 -0.00003 -0.00057 D118 3.14123 -0.00000 -0.00001 -0.00005 -0.00005 3.14118 D119 -3.14016 0.00000 0.00001 0.00003 0.00004 -3.14013 D120 0.00162 0.00000 0.00000 0.00001 0.00001 0.00163 D121 3.13450 0.00000 0.00000 -0.00003 -0.00003 3.13447 D122 0.00165 0.00000 0.00000 0.00005 0.00005 0.00170 D123 -0.00728 0.00000 0.00001 -0.00001 -0.00000 -0.00728 D124 -3.14012 0.00000 0.00001 0.00007 0.00008 -3.14005 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.003196 0.000006 NO RMS Displacement 0.000511 0.000004 NO Predicted change in Energy=-7.293517D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003606 7.876478 6.631126 2 9 0 -2.037053 10.798960 2.859815 3 9 0 2.342183 9.516919 -0.057408 4 8 0 1.068481 8.394326 4.422579 5 7 0 1.132299 11.116479 5.112666 6 7 0 2.111287 10.810511 5.992861 7 7 0 2.806099 12.410397 4.556790 8 7 0 -0.505478 7.375290 6.474978 9 7 0 3.789777 4.382088 12.017797 10 6 0 3.087657 11.612537 5.620358 11 6 0 1.571483 12.065036 4.262896 12 6 0 -0.112693 10.387199 5.120454 13 6 0 -0.073901 9.166553 4.164650 14 6 0 -1.363241 8.305016 4.347160 15 6 0 -1.347032 7.085171 3.417918 16 6 0 -1.492428 7.846387 5.774487 17 6 0 -2.215527 7.206316 8.006589 18 6 0 -0.890076 7.012892 7.750597 19 6 0 3.003236 4.831378 11.298606 20 6 0 0.112501 6.460953 8.677333 21 6 0 -0.128938 6.399863 10.053027 22 6 0 0.812657 5.865044 10.914064 23 6 0 2.024279 5.386149 10.408521 24 6 0 2.279932 5.452533 9.037072 25 6 0 1.330136 5.986023 8.182745 26 6 0 0.038778 9.658169 2.727458 27 6 0 1.155063 9.346392 1.957380 28 6 0 1.257208 9.832037 0.665193 29 6 0 0.283245 10.631203 0.092992 30 6 0 -0.835626 10.950615 0.851869 31 6 0 -0.934598 10.461701 2.140426 32 1 0 4.036781 11.628691 6.136431 33 1 0 0.962252 12.462073 3.463549 34 1 0 0.964471 8.014408 5.313058 35 1 0 -2.224908 8.931416 4.106417 36 1 0 -2.763360 6.975133 8.907116 37 1 0 -1.054233 6.791431 10.460701 38 1 0 0.620966 5.823051 11.980017 39 1 0 3.221805 5.084011 8.647380 40 1 0 1.523721 6.034690 7.118366 41 1 0 1.942055 8.734770 2.376365 42 1 0 0.407343 10.991081 -0.920886 43 1 0 -1.632888 11.571977 0.462207 44 1 0 -0.928226 11.056794 4.845592 45 1 0 -0.261881 10.050560 6.145815 46 1 0 -0.449250 6.494108 3.603721 47 1 0 -2.225476 6.459007 3.588512 48 1 0 -1.344634 7.399192 2.372604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.868050 0.000000 3 F 8.718084 5.415858 0.000000 4 O 4.661302 4.227154 4.790909 0.000000 5 N 5.468915 3.901403 5.545455 2.808987 0.000000 6 N 5.931110 5.198541 6.191320 3.064503 1.351583 7 N 7.655845 5.378900 5.466100 4.377917 2.187425 8 N 2.552688 5.209285 7.440955 2.779950 4.305194 9 N 9.347569 12.609394 13.201234 9.010596 10.004751 10 C 7.216874 5.877513 6.097899 3.983545 2.080204 11 C 6.639576 4.073465 5.074633 3.708452 1.347127 12 C 4.116215 2.997199 5.796038 2.419451 1.442884 13 C 4.041159 2.867283 4.877089 1.402818 2.481101 14 C 2.844457 2.980935 5.882100 2.434530 3.836410 15 C 3.700691 3.818356 5.621529 2.925394 5.026997 16 C 1.737353 4.184449 7.176762 2.947226 4.245078 17 C 1.721071 6.279190 9.546709 5.004119 5.905261 18 C 2.542834 6.290438 8.813773 4.101220 5.280919 19 C 8.193910 11.499119 12.302452 7.982332 9.014918 20 C 3.987581 7.568514 9.518724 4.770195 5.951534 21 C 4.706753 8.644956 10.864776 6.092097 6.945815 22 C 6.078922 9.865866 11.663998 6.971520 7.831728 23 C 6.763881 10.137845 11.256108 6.767140 7.853558 24 C 6.291253 9.240083 9.961559 5.604936 6.985578 25 C 4.976210 7.926911 9.021729 4.472946 5.982149 26 C 5.260146 2.372340 3.616781 2.351812 3.001944 27 C 6.426435 3.621318 2.344718 2.644075 3.617949 28 C 7.587562 4.074735 1.341127 4.027478 4.630919 29 C 7.819149 3.614863 2.345948 4.936146 5.114050 30 C 6.895669 2.344839 3.602879 4.786460 4.696235 31 C 5.579476 1.358923 4.057139 3.673497 3.678995 32 H 7.993177 6.950981 6.759800 4.712666 3.121935 33 H 6.840267 3.482279 4.793253 4.180620 2.135211 34 H 4.183535 4.772974 5.744348 0.973709 3.113063 35 H 2.844894 2.253226 6.207943 3.351840 4.130117 36 H 2.459731 7.191594 10.624967 6.066975 6.835551 37 H 4.432046 8.648682 11.383960 6.598038 7.217232 38 H 6.779729 10.723936 12.708534 7.995410 8.685755 39 H 7.114696 9.685667 9.808045 5.783074 7.297322 40 H 4.911851 7.315233 8.017950 3.611426 5.477282 41 H 6.580214 4.508648 2.587491 2.250783 3.716932 42 H 8.852582 4.506182 2.581153 5.977696 6.078242 43 H 7.320597 2.551358 4.504936 5.751470 5.429595 44 H 4.196396 2.288949 6.091485 3.354775 2.078618 45 H 3.532593 3.809086 6.748769 2.735418 2.036496 46 H 4.195338 4.648254 5.507572 2.566099 5.113172 47 H 3.445607 4.404735 6.595989 3.910406 5.940516 48 H 4.595106 3.503604 4.897177 3.319007 5.240358 6 7 8 9 10 6 N 0.000000 7 N 2.259358 0.000000 8 N 4.345186 6.324420 0.000000 9 N 8.968936 11.003999 7.624389 0.000000 10 C 1.317308 1.359056 5.620965 9.679855 0.000000 11 C 2.204087 1.315266 5.585767 11.139434 2.084764 12 C 2.426185 3.595885 3.325750 9.943036 3.463177 13 C 3.289377 4.355536 2.955080 9.974519 4.254100 14 C 4.588919 5.855040 2.475431 10.039005 5.689571 15 C 5.698110 6.848617 3.184023 10.375518 6.709266 16 C 4.671239 6.386728 1.298727 8.881552 5.931678 17 C 5.980522 8.012509 2.301880 7.754336 7.296070 18 C 5.149731 7.279778 1.380743 6.857926 6.443369 19 C 8.043416 10.145564 6.484592 1.156609 8.844984 20 C 5.488186 7.722061 2.463387 5.385419 6.688457 21 C 6.399795 8.657343 3.727690 4.825771 7.560886 22 C 7.096642 9.339721 4.870709 3.504373 8.138343 23 C 6.994950 9.175731 5.082234 2.591311 7.926233 24 C 6.164705 8.292264 4.244976 3.508590 7.090275 25 C 5.355509 7.523204 2.866358 4.830120 6.427470 26 C 4.035596 4.310368 4.421726 11.323313 4.635093 27 C 4.398081 4.344073 5.201090 11.523803 4.720989 28 C 5.483694 4.918488 6.549525 12.845134 5.574440 29 C 6.179186 5.427321 7.207829 13.912159 6.275310 30 C 5.927371 5.396254 6.671679 13.755648 6.210377 31 C 4.923448 4.860971 5.338391 12.523732 5.441772 32 H 2.097036 2.149630 6.232027 9.336205 1.080477 33 H 3.231928 2.144206 6.090837 12.101909 3.144978 34 H 3.097662 4.825790 1.979717 8.132012 4.189138 35 H 5.088443 6.133283 3.314823 10.929902 6.140339 36 H 6.853116 8.915509 3.342672 7.703494 8.157370 37 H 6.792284 9.018376 4.065466 5.629735 7.989195 38 H 7.933590 10.162294 5.829560 3.481259 8.946952 39 H 6.408785 8.401290 4.884867 3.489269 7.197396 40 H 4.941707 6.989693 2.515711 5.645398 5.983502 41 H 4.173294 4.360167 4.963591 10.738581 4.485246 42 H 7.122915 6.146008 8.282873 14.917411 7.096348 43 H 6.722113 6.096979 7.418670 14.650306 6.992261 44 H 3.258147 3.982566 4.048097 10.874363 4.127521 45 H 2.496567 4.184056 2.706429 9.111953 3.732998 46 H 5.558388 6.819686 3.003958 9.655395 6.540249 47 H 6.597272 7.853238 3.482766 10.561709 7.675718 48 H 6.056958 6.863776 4.187389 11.335556 6.924260 11 12 13 14 15 11 C 0.000000 12 C 2.527250 0.000000 13 C 3.334388 1.550820 0.000000 14 C 4.770477 2.548988 1.561395 0.000000 15 C 5.833590 3.914795 2.551592 1.533551 0.000000 16 C 5.428577 2.964313 2.519251 1.504756 2.480728 17 C 7.208595 4.782228 4.815556 3.914709 4.671709 18 C 6.614188 4.348324 4.261855 3.671083 4.357309 19 C 10.192003 8.873878 8.896956 8.913746 9.279529 20 C 7.281594 5.302594 5.264914 4.932421 5.493754 21 C 8.277151 6.342664 6.506196 6.140849 6.780714 22 C 9.124349 7.407569 7.565747 7.335681 7.895896 23 C 9.087422 7.585565 7.594717 7.532275 7.944869 24 C 8.186565 6.739100 6.563152 6.588220 6.884422 25 C 7.237255 5.552453 5.313396 5.229123 5.574849 26 C 3.240333 2.506164 1.523123 2.533795 3.002919 27 C 3.588848 3.563078 2.532733 3.624551 3.675156 28 C 4.246000 4.694059 3.802752 4.770265 4.680260 29 C 4.593858 5.048929 4.341792 5.120548 5.127112 30 C 4.321020 4.365878 3.838961 4.415273 4.667740 31 C 3.654587 3.092192 2.552585 3.115237 3.633599 32 H 3.127016 4.448781 5.181482 6.588517 7.551115 33 H 1.080628 2.864602 3.524997 4.844565 5.852004 34 H 4.228343 2.612951 1.929895 2.536860 3.130190 35 H 4.925103 2.758446 2.164604 1.092155 2.157156 36 H 8.140440 5.745175 5.875925 4.951981 5.670044 37 H 8.550911 6.506480 6.800185 6.305696 7.054985 38 H 9.970948 8.271837 8.528880 8.267873 8.875556 39 H 8.407257 7.189011 6.900992 7.063244 7.226769 40 H 6.672410 5.061011 4.591884 4.600925 4.799797 41 H 3.845385 3.805593 2.729191 3.872171 3.824147 42 H 5.420350 6.093677 5.424313 6.172700 6.095833 43 H 4.995632 5.041226 4.682370 5.083169 5.380462 44 H 2.757650 1.090413 2.183246 2.830186 4.241161 45 H 3.311301 1.089471 2.177571 2.737713 4.172830 46 H 5.962643 4.191648 2.756355 2.160433 1.090821 47 H 6.804355 4.716078 3.505997 2.174108 1.092176 48 H 5.817821 4.242234 2.819531 2.172495 1.091465 16 17 18 19 20 16 C 0.000000 17 C 2.432045 0.000000 18 C 2.227679 1.363732 0.000000 19 C 7.734155 6.611595 5.701337 0.000000 20 C 3.594682 2.534794 1.472630 4.228822 0.000000 21 C 4.717779 3.031853 2.501264 3.717811 1.398055 22 C 5.971130 4.407076 3.771522 2.452544 2.418324 23 C 6.316191 5.201754 4.266652 1.434705 2.794121 24 C 5.532241 4.934248 3.760145 2.454290 2.417453 25 C 4.150606 3.753915 2.484061 3.720356 1.397430 26 C 3.861545 6.242010 5.752580 10.273777 6.754897 27 C 4.881549 7.248016 6.571847 10.538482 7.387182 28 C 6.132551 8.535244 7.922206 11.879590 8.767494 29 C 6.571727 8.977680 8.550308 12.907443 9.545211 30 C 5.856602 8.192308 7.943618 12.701032 9.071598 31 C 4.511922 6.830093 6.585612 11.448988 7.735215 32 H 6.708873 7.883290 6.941546 8.597658 6.968620 33 H 5.715806 7.639403 7.176592 11.125702 7.994939 34 H 2.505494 4.245057 3.222418 7.079196 3.802291 35 H 2.120442 4.264669 4.329268 9.791393 5.697363 36 H 3.491091 1.079127 2.201853 6.600647 2.930488 37 H 4.823438 2.746525 2.724088 4.583333 2.156591 38 H 6.860679 5.074174 4.646177 2.668885 3.401937 39 H 6.173186 5.871914 4.629511 2.672189 3.400682 40 H 3.766352 4.017913 2.680114 4.594706 2.145605 41 H 4.912446 7.163874 6.314127 9.796375 6.944041 42 H 7.637162 10.045083 9.628286 13.928265 10.617664 43 H 6.489997 8.735912 8.628885 13.577807 9.831441 44 H 3.389377 5.145408 4.979322 9.790484 6.073475 45 H 2.551569 3.920324 3.492475 8.028207 4.408404 46 H 2.762084 4.797105 4.202386 8.596254 5.104724 47 H 2.690849 4.480844 4.406022 9.456963 5.600200 48 H 3.434332 5.704160 5.410976 10.255298 6.538589 21 22 23 24 25 21 C 0.000000 22 C 1.383480 0.000000 23 C 2.406312 1.397478 0.000000 24 C 2.780693 2.417884 1.396652 0.000000 25 C 2.407927 2.782539 2.407438 1.384412 0.000000 26 C 8.019267 9.055783 9.010610 7.907045 6.701673 27 C 8.710350 9.615572 9.373411 8.157788 7.076575 28 C 10.091216 10.998819 10.737166 9.503387 8.444569 29 C 10.829424 11.836053 11.702646 10.526250 9.387108 30 C 10.289318 11.394193 11.422431 10.340848 9.114793 31 C 8.930670 10.057777 10.142858 9.109812 7.853046 32 H 7.748134 8.151097 7.827531 7.045932 6.584302 33 H 9.020106 9.952555 9.971421 9.051745 8.021557 34 H 5.125388 6.001173 5.830495 4.707644 3.533152 35 H 6.794411 8.060614 8.386955 7.530442 6.158745 36 H 2.929886 4.248298 5.263134 5.269725 4.273145 37 H 1.084295 2.132840 3.384491 3.864716 3.394552 38 H 2.146708 1.083865 2.151690 3.398585 3.866361 39 H 3.864556 3.398804 2.151040 1.083879 2.146607 40 H 3.387753 3.865452 3.390617 2.142940 1.082935 41 H 8.286854 9.077620 8.702617 7.433186 6.453225 42 H 11.907713 12.903743 12.743045 11.547425 10.429681 43 H 10.999839 12.156936 12.270635 11.237707 9.979435 44 H 7.031589 8.173818 8.474649 7.698605 6.476844 45 H 5.348978 6.435012 6.719666 5.996835 4.817060 46 H 6.457944 7.445082 7.324699 6.168842 4.938809 47 H 6.796243 7.952783 8.107032 7.141323 5.828643 48 H 7.839992 8.942262 8.943035 7.832119 6.550511 26 27 28 29 30 26 C 0.000000 27 C 1.391516 0.000000 28 C 2.401612 1.384208 0.000000 29 C 2.819038 2.426262 1.383721 0.000000 30 C 2.439843 2.785413 2.380341 1.389170 0.000000 31 C 1.392024 2.375731 2.716027 2.388275 1.381742 32 H 5.611425 5.565758 6.394407 7.183814 7.219885 33 H 3.042451 3.466004 3.851608 3.895355 3.512512 34 H 3.200654 3.615396 4.999212 5.878841 5.635944 35 H 2.748448 4.026756 4.977778 5.028686 4.074230 36 H 7.296494 8.323205 9.605007 10.016858 9.187362 37 H 8.319610 9.149606 10.513802 11.136521 10.472643 38 H 10.032791 10.637313 12.020898 12.827070 12.338932 39 H 8.130194 8.197281 9.493087 10.610562 10.566446 40 H 5.883428 6.143213 7.492284 8.486613 8.306733 41 H 2.144387 1.081197 2.145022 3.400279 3.866467 42 H 3.901655 3.398308 2.140397 1.082987 2.165472 43 H 3.404187 3.868001 3.379534 2.166319 1.083307 44 H 2.716199 3.950612 4.873591 4.923007 3.996207 45 H 3.453914 4.477339 5.691449 6.104996 5.400476 46 H 3.319231 3.663303 4.763267 5.475155 5.251898 47 H 4.012842 4.735571 5.661468 5.993293 5.440169 48 H 2.672588 3.195698 3.950135 4.276975 3.896707 31 32 33 34 35 31 C 0.000000 32 H 6.484176 0.000000 33 H 3.057807 4.158312 0.000000 34 H 4.434106 4.814569 4.816888 0.000000 35 H 2.805671 7.113719 4.799667 3.531151 0.000000 36 H 7.828705 8.693344 8.580158 5.281484 5.211880 37 H 9.094623 8.247232 9.229438 5.662956 6.806390 38 H 10.988830 8.917440 10.803856 7.026263 8.930538 39 H 9.409340 7.057045 9.295885 4.980009 8.067810 40 H 7.100820 6.210678 7.415132 2.737002 5.613829 41 H 3.363493 5.186594 4.004343 3.177855 4.516119 42 H 3.384181 7.961476 4.657790 6.930587 6.036947 43 H 2.129963 8.021545 4.066334 6.552353 4.539088 44 H 2.769856 5.161844 2.731073 3.613438 2.597112 45 H 4.082245 4.579201 3.808995 2.518598 3.043863 46 H 4.256593 7.273448 6.134215 2.689193 3.057145 47 H 4.448019 8.510781 6.798089 3.945769 2.526070 48 H 3.098547 7.811190 5.669624 3.789028 2.475621 36 37 38 39 40 36 H 0.000000 37 H 2.317000 0.000000 38 H 4.714199 2.460157 0.000000 39 H 6.282198 4.948527 4.291504 0.000000 40 H 4.739528 4.288322 4.949283 2.474907 0.000000 41 H 8.239416 8.838032 10.121932 7.368272 5.472843 42 H 11.080199 12.219402 13.899189 11.591651 9.510083 43 H 9.681190 11.097673 13.068663 11.517761 9.215757 44 H 6.043480 7.052563 8.982876 8.206734 6.033164 45 H 4.831194 5.465162 7.258730 6.562050 4.501271 46 H 5.806246 6.890035 8.471010 6.395586 4.056650 47 H 5.370591 6.979204 8.883919 7.560135 5.166855 48 H 6.700183 8.116096 9.932280 8.098472 5.710655 41 42 43 44 45 41 H 0.000000 42 H 4.279970 0.000000 43 H 4.949137 2.532376 0.000000 44 H 4.441553 5.919487 4.469455 0.000000 45 H 4.560415 7.160356 6.041338 1.774007 0.000000 46 H 3.499330 6.436504 6.087270 4.752869 4.375580 47 H 4.900685 6.914196 6.022243 4.939914 4.826464 48 H 3.547691 5.178626 4.598352 4.434762 4.737006 46 47 48 46 H 0.000000 47 H 1.776638 0.000000 48 H 1.771027 1.771514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2337978 0.0735358 0.0655829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1085746999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0674689397 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= 0.000129 0.000108 -0.000153 Rot= 1.000000 -0.000005 0.000002 -0.000003 Ang= -0.00 deg. B after Tr= 0.000065 0.000126 -0.000172 Rot= 1.000000 -0.000006 0.000002 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827037 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006226 0.000000208 -0.000001507 2 9 -0.000001033 -0.000003651 -0.000000842 3 9 0.000000854 0.000001924 -0.000000754 4 8 -0.000002845 0.000003881 0.000009314 5 7 -0.000007156 0.000004897 -0.000017446 6 7 -0.000013126 -0.000001349 0.000019008 7 7 -0.000020884 0.000021634 0.000000808 8 7 -0.000013990 0.000012407 -0.000002018 9 7 -0.000001241 0.000001958 -0.000005534 10 6 0.000012179 -0.000018453 -0.000018149 11 6 0.000016604 0.000000592 -0.000004619 12 6 -0.000002746 -0.000013875 0.000002343 13 6 -0.000002214 0.000003059 -0.000005084 14 6 -0.000000151 0.000009110 -0.000007634 15 6 -0.000003269 0.000006419 0.000004602 16 6 0.000009470 -0.000008712 0.000005405 17 6 -0.000006432 -0.000005743 0.000006872 18 6 0.000010971 -0.000000100 -0.000007415 19 6 0.000000288 -0.000001452 0.000010562 20 6 -0.000000149 0.000006461 -0.000004210 21 6 -0.000002769 0.000002658 -0.000004563 22 6 0.000000738 -0.000000093 0.000002262 23 6 0.000006391 -0.000004383 -0.000002525 24 6 0.000000037 -0.000001341 -0.000000925 25 6 -0.000003123 -0.000003102 -0.000003711 26 6 -0.000000438 0.000003000 -0.000001657 27 6 -0.000004804 0.000002539 -0.000003348 28 6 -0.000004223 0.000000807 0.000000832 29 6 0.000007199 0.000000088 -0.000001182 30 6 -0.000003025 -0.000000615 0.000004034 31 6 0.000005513 0.000004383 0.000002886 32 1 0.000000011 0.000001371 0.000002004 33 1 0.000009323 -0.000005315 0.000010073 34 1 0.000008923 -0.000007406 0.000003894 35 1 0.000003789 -0.000003892 0.000000556 36 1 -0.000003601 0.000002301 0.000003548 37 1 -0.000005228 -0.000001187 0.000001771 38 1 -0.000001197 -0.000000127 0.000001478 39 1 0.000000759 0.000001135 -0.000000576 40 1 0.000000562 0.000001804 0.000000233 41 1 0.000001058 -0.000000924 0.000001527 42 1 -0.000002356 -0.000001134 0.000001672 43 1 0.000002105 -0.000002049 -0.000001349 44 1 0.000000933 -0.000005612 -0.000001747 45 1 -0.000001122 0.000000890 0.000004185 46 1 0.000001386 -0.000001198 0.000001477 47 1 0.000000722 0.000000267 -0.000000147 48 1 0.000001082 -0.000002079 -0.000004403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021634 RMS 0.000006213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020060 RMS 0.000004151 Search for a local minimum. Step number 117 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 DE= 1.54D-08 DEPred=-7.29D-10 R=-2.11D+01 Trust test=-2.11D+01 RLast= 1.71D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00200 0.00250 0.00281 0.00326 0.00395 Eigenvalues --- 0.00740 0.00831 0.01064 0.01490 0.01591 Eigenvalues --- 0.01629 0.01844 0.01894 0.01978 0.02049 Eigenvalues --- 0.02103 0.02146 0.02155 0.02179 0.02185 Eigenvalues --- 0.02197 0.02221 0.02242 0.02258 0.02310 Eigenvalues --- 0.02324 0.02391 0.02417 0.02526 0.02562 Eigenvalues --- 0.02862 0.03689 0.03783 0.04499 0.04623 Eigenvalues --- 0.04960 0.05188 0.05308 0.05433 0.05551 Eigenvalues --- 0.05637 0.05739 0.05985 0.06631 0.07319 Eigenvalues --- 0.07882 0.08158 0.08623 0.09761 0.12269 Eigenvalues --- 0.12943 0.13597 0.14600 0.14935 0.15268 Eigenvalues --- 0.15290 0.15647 0.15813 0.15845 0.15920 Eigenvalues --- 0.15951 0.15992 0.16060 0.16514 0.18259 Eigenvalues --- 0.19077 0.19594 0.20142 0.20251 0.21129 Eigenvalues --- 0.21933 0.22001 0.22491 0.22602 0.22815 Eigenvalues --- 0.23212 0.23350 0.23563 0.23843 0.24299 Eigenvalues --- 0.24863 0.25042 0.25594 0.26364 0.26727 Eigenvalues --- 0.27012 0.27459 0.29922 0.31159 0.31410 Eigenvalues --- 0.31802 0.32769 0.33533 0.34062 0.34482 Eigenvalues --- 0.34551 0.34777 0.35266 0.35429 0.35489 Eigenvalues --- 0.35545 0.35615 0.35691 0.35732 0.35911 Eigenvalues --- 0.35994 0.36367 0.36539 0.36827 0.37894 Eigenvalues --- 0.38447 0.38952 0.39601 0.41303 0.41972 Eigenvalues --- 0.42622 0.43184 0.43974 0.44282 0.44746 Eigenvalues --- 0.45387 0.46167 0.46959 0.47422 0.47820 Eigenvalues --- 0.48024 0.49001 0.49837 0.50231 0.51282 Eigenvalues --- 0.51602 0.52316 0.53940 0.55463 0.56565 Eigenvalues --- 0.63631 0.64259 1.28959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-3.19567216D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.02360 1.02360 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00049791 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00001 -0.00001 -0.00001 3.28311 R2 3.25235 0.00000 0.00001 -0.00000 0.00001 3.25236 R3 2.56799 -0.00000 0.00000 0.00000 0.00000 2.56799 R4 2.53436 0.00000 -0.00000 0.00000 0.00000 2.53436 R5 2.65094 0.00001 0.00001 -0.00001 0.00001 2.65095 R6 1.84004 0.00001 0.00000 -0.00000 -0.00000 1.84004 R7 2.55412 0.00000 0.00003 -0.00001 0.00002 2.55414 R8 2.54570 0.00000 -0.00000 0.00000 -0.00000 2.54570 R9 2.72665 -0.00000 -0.00000 0.00001 0.00000 2.72666 R10 2.48935 0.00001 0.00001 0.00000 0.00001 2.48936 R11 2.56824 0.00001 0.00003 -0.00001 0.00002 2.56827 R12 2.48549 -0.00001 -0.00003 0.00000 -0.00003 2.48546 R13 2.45424 -0.00002 -0.00004 0.00001 -0.00003 2.45421 R14 2.60923 -0.00001 -0.00002 0.00001 -0.00002 2.60921 R15 2.18567 -0.00000 -0.00000 0.00000 -0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04209 -0.00001 -0.00003 -0.00000 -0.00004 2.04206 R18 2.93063 -0.00002 -0.00004 0.00000 -0.00004 2.93059 R19 2.06058 -0.00000 -0.00001 -0.00000 -0.00001 2.06057 R20 2.05880 0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95061 -0.00001 -0.00005 0.00001 -0.00004 2.95057 R22 2.87829 -0.00000 -0.00000 0.00001 0.00000 2.87829 R23 2.89799 -0.00000 -0.00002 0.00000 -0.00002 2.89797 R24 2.84358 -0.00000 0.00001 0.00000 0.00001 2.84359 R25 2.06387 -0.00001 -0.00002 -0.00000 -0.00002 2.06386 R26 2.06135 0.00000 0.00001 -0.00000 0.00001 2.06136 R27 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R28 2.06257 0.00000 0.00001 0.00000 0.00001 2.06258 R29 2.57708 0.00001 0.00002 0.00000 0.00002 2.57710 R30 2.03926 0.00000 0.00001 0.00000 0.00001 2.03926 R31 2.78287 -0.00001 -0.00001 0.00000 -0.00001 2.78286 R32 2.71120 0.00000 0.00000 -0.00000 0.00000 2.71120 R33 2.64194 0.00000 0.00001 -0.00000 0.00000 2.64195 R34 2.64076 0.00000 0.00000 -0.00000 0.00000 2.64076 R35 2.61440 0.00001 0.00001 -0.00000 0.00001 2.61441 R36 2.04902 0.00000 0.00001 0.00000 0.00001 2.04903 R37 2.64085 0.00001 0.00002 -0.00000 0.00001 2.64086 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63929 0.00000 0.00000 -0.00000 0.00000 2.63929 R40 2.61616 0.00000 0.00001 -0.00000 0.00001 2.61617 R41 2.04823 0.00000 0.00000 -0.00000 0.00000 2.04824 R42 2.04645 -0.00000 -0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 -0.00000 -0.00000 -0.00000 -0.00001 2.62958 R44 2.63054 -0.00000 -0.00000 0.00000 -0.00000 2.63054 R45 2.61577 -0.00000 -0.00000 0.00000 -0.00000 2.61577 R46 2.04317 0.00000 0.00001 0.00000 0.00001 2.04317 R47 2.61485 -0.00000 -0.00001 -0.00000 -0.00001 2.61484 R48 2.62515 -0.00000 0.00000 0.00000 0.00000 2.62515 R49 2.04655 -0.00000 -0.00001 0.00000 -0.00001 2.04654 R50 2.61111 -0.00000 -0.00000 -0.00000 -0.00001 2.61111 R51 2.04715 -0.00000 -0.00001 -0.00000 -0.00001 2.04715 A1 1.55982 0.00000 0.00001 0.00001 0.00001 1.55983 A2 1.87124 0.00002 0.00005 0.00001 0.00005 1.87129 A3 1.91140 -0.00000 -0.00001 0.00000 -0.00001 1.91139 A4 2.10256 -0.00001 -0.00008 0.00001 -0.00007 2.10248 A5 2.26607 0.00001 0.00009 -0.00001 0.00008 2.26616 A6 1.78737 -0.00001 -0.00001 -0.00000 -0.00001 1.78736 A7 1.78767 -0.00000 -0.00001 0.00000 -0.00001 1.78766 A8 1.96257 0.00001 0.00003 -0.00000 0.00003 1.96260 A9 2.00995 0.00000 0.00000 0.00000 0.00000 2.00995 A10 2.12365 -0.00000 -0.00000 -0.00000 -0.00000 2.12365 A11 2.14957 -0.00000 -0.00000 0.00000 -0.00000 2.14956 A12 1.92833 0.00001 0.00003 -0.00000 0.00002 1.92835 A13 2.14304 -0.00000 -0.00001 0.00000 -0.00001 2.14303 A14 2.21182 -0.00001 -0.00002 0.00000 -0.00002 2.21180 A15 1.95294 -0.00001 -0.00003 0.00000 -0.00003 1.95291 A16 1.91092 0.00001 0.00001 -0.00000 0.00001 1.91093 A17 1.85398 0.00000 0.00001 -0.00001 0.00001 1.85398 A18 1.92483 -0.00000 -0.00004 0.00000 -0.00004 1.92479 A19 1.91800 0.00000 0.00005 0.00000 0.00005 1.91805 A20 1.90135 -0.00000 0.00000 0.00000 0.00000 1.90135 A21 1.91807 -0.00000 0.00000 -0.00000 0.00000 1.91807 A22 1.92541 0.00000 0.00002 0.00000 0.00002 1.92542 A23 1.86599 0.00000 0.00002 0.00000 0.00002 1.86601 A24 1.91942 -0.00000 -0.00001 -0.00000 -0.00002 1.91940 A25 1.90641 0.00000 -0.00004 0.00000 -0.00004 1.90637 A26 1.92781 -0.00000 0.00001 0.00000 0.00001 1.92782 A27 1.93836 0.00000 0.00002 -0.00001 0.00002 1.93838 A28 1.92830 -0.00001 -0.00001 -0.00001 -0.00002 1.92829 A29 1.88521 0.00000 0.00002 0.00000 0.00002 1.88523 A30 1.91053 0.00000 -0.00003 0.00001 -0.00002 1.91050 A31 1.90815 -0.00000 0.00000 -0.00000 -0.00000 1.90815 A32 1.89248 0.00000 -0.00000 0.00000 0.00000 1.89248 A33 1.91399 -0.00000 -0.00001 0.00000 -0.00001 1.91399 A34 1.93146 -0.00000 -0.00001 0.00000 -0.00001 1.93145 A35 1.92996 0.00001 0.00004 -0.00001 0.00004 1.93000 A36 1.90150 0.00000 -0.00001 0.00000 -0.00001 1.90149 A37 1.89359 -0.00000 -0.00001 -0.00000 -0.00001 1.89358 A38 1.89263 -0.00000 -0.00000 0.00000 -0.00000 1.89263 A39 1.98378 -0.00000 -0.00001 -0.00000 -0.00001 1.98376 A40 2.13779 0.00001 0.00000 0.00001 0.00001 2.13780 A41 2.16148 -0.00001 0.00001 -0.00001 0.00000 2.16148 A42 1.92864 -0.00001 -0.00002 -0.00000 -0.00002 1.92862 A43 2.11517 0.00000 -0.00003 0.00000 -0.00003 2.11514 A44 2.23912 0.00001 0.00006 0.00000 0.00006 2.23918 A45 1.98988 0.00000 -0.00000 -0.00000 -0.00000 1.98988 A46 2.08304 -0.00000 -0.00002 0.00001 -0.00001 2.08302 A47 2.21021 0.00000 0.00002 -0.00001 0.00002 2.21023 A48 2.11536 0.00000 0.00002 -0.00001 0.00001 2.11537 A49 2.09193 -0.00000 -0.00001 0.00001 -0.00000 2.09193 A50 2.07589 0.00000 -0.00001 -0.00000 -0.00001 2.07588 A51 2.10804 -0.00000 -0.00000 0.00000 0.00000 2.10804 A52 2.09620 0.00000 0.00003 -0.00000 0.00002 2.09622 A53 2.07876 0.00000 -0.00002 -0.00000 -0.00002 2.07874 A54 2.09141 0.00000 0.00001 -0.00000 0.00001 2.09142 A55 2.10214 -0.00000 -0.00001 0.00000 -0.00001 2.10213 A56 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A57 2.09402 -0.00000 0.00001 -0.00000 0.00000 2.09402 A58 2.09749 0.00000 0.00001 0.00000 0.00001 2.09750 A59 2.09167 -0.00000 -0.00001 0.00000 -0.00001 2.09166 A60 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A61 2.08973 0.00000 0.00001 -0.00000 0.00001 2.08973 A62 2.10056 -0.00000 -0.00001 -0.00000 -0.00001 2.10055 A63 2.10639 0.00000 0.00001 -0.00000 0.00001 2.10640 A64 2.08099 -0.00000 0.00000 -0.00000 0.00000 2.08099 A65 2.09579 -0.00000 -0.00002 0.00000 -0.00001 2.09578 A66 2.10507 0.00001 0.00001 0.00000 0.00001 2.10508 A67 2.13235 -0.00001 -0.00001 0.00000 -0.00001 2.13234 A68 2.04530 0.00000 -0.00000 -0.00000 -0.00000 2.04530 A69 2.09117 -0.00000 0.00000 0.00000 0.00001 2.09118 A70 2.09002 -0.00000 -0.00002 0.00000 -0.00001 2.09001 A71 2.10193 0.00000 0.00001 -0.00000 0.00001 2.10194 A72 2.07173 0.00000 0.00001 -0.00000 0.00001 2.07174 A73 2.07411 -0.00000 -0.00000 0.00000 -0.00000 2.07411 A74 2.13734 0.00000 -0.00000 0.00000 -0.00000 2.13734 A75 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 A76 2.09255 0.00000 0.00002 -0.00000 0.00002 2.09257 A77 2.12623 -0.00000 -0.00002 0.00000 -0.00002 2.12621 A78 2.07804 0.00000 0.00001 -0.00000 0.00000 2.07805 A79 2.12721 -0.00000 -0.00002 0.00000 -0.00002 2.12719 A80 2.07794 0.00000 0.00002 -0.00000 0.00002 2.07795 A81 2.07979 -0.00000 0.00001 -0.00000 0.00001 2.07980 A82 2.05327 0.00000 -0.00000 -0.00000 -0.00001 2.05327 A83 2.15009 0.00000 -0.00001 0.00000 -0.00000 2.15009 A84 3.13941 0.00001 0.00011 -0.00002 0.00009 3.13950 A85 3.14456 -0.00000 -0.00003 0.00001 -0.00002 3.14453 D1 -0.00084 -0.00000 -0.00007 0.00003 -0.00004 -0.00088 D2 3.12335 0.00000 -0.00005 0.00003 -0.00002 3.12333 D3 0.00785 0.00000 0.00004 -0.00003 0.00001 0.00786 D4 -3.11147 -0.00000 -0.00011 -0.00000 -0.00011 -3.11158 D5 1.15849 -0.00000 -0.00026 0.00005 -0.00021 1.15827 D6 -0.96081 0.00000 -0.00025 0.00005 -0.00020 -0.96101 D7 -3.05763 -0.00000 -0.00029 0.00005 -0.00024 -3.05787 D8 0.00904 -0.00001 -0.00008 0.00001 -0.00007 0.00897 D9 3.07345 -0.00000 -0.00012 0.00002 -0.00010 3.07335 D10 -0.01108 -0.00000 -0.00002 -0.00001 -0.00003 -0.01111 D11 3.13154 0.00000 -0.00001 0.00002 0.00001 3.13155 D12 -3.06601 -0.00000 0.00003 -0.00002 0.00001 -3.06601 D13 0.07661 0.00000 0.00004 0.00001 0.00005 0.07666 D14 -1.59078 -0.00000 0.00027 0.00000 0.00028 -1.59051 D15 2.55287 0.00000 0.00034 0.00000 0.00034 2.55321 D16 0.50233 0.00000 0.00032 0.00000 0.00033 0.50266 D17 1.45602 -0.00000 0.00022 0.00001 0.00024 1.45625 D18 -0.68352 0.00000 0.00029 0.00001 0.00030 -0.68322 D19 -2.73405 0.00000 0.00027 0.00001 0.00029 -2.73377 D20 -0.00444 0.00001 0.00016 -0.00001 0.00015 -0.00429 D21 3.13077 -0.00000 -0.00003 -0.00001 -0.00004 3.13073 D22 -0.00190 -0.00001 -0.00018 0.00000 -0.00017 -0.00208 D23 -3.13701 0.00000 0.00002 0.00000 0.00002 -3.13699 D24 0.00769 0.00001 0.00011 0.00000 0.00012 0.00781 D25 -3.13498 0.00000 0.00010 -0.00003 0.00007 -3.13491 D26 -0.00641 0.00000 0.00008 -0.00002 0.00006 -0.00636 D27 -3.13033 0.00000 0.00006 -0.00002 0.00004 -3.13030 D28 0.01282 -0.00000 -0.00005 -0.00000 -0.00005 0.01277 D29 -3.13982 -0.00000 -0.00006 -0.00000 -0.00007 -3.13988 D30 0.88822 0.00000 0.00004 0.00003 0.00007 0.88829 D31 3.01110 0.00000 0.00006 0.00002 0.00008 3.01118 D32 -1.15374 -0.00000 0.00004 0.00002 0.00006 -1.15368 D33 3.01981 0.00000 0.00001 0.00003 0.00003 3.01985 D34 -1.14050 0.00000 0.00002 0.00003 0.00005 -1.14046 D35 0.97785 -0.00000 0.00000 0.00003 0.00003 0.97788 D36 -1.16697 0.00000 0.00001 0.00003 0.00004 -1.16693 D37 0.95590 0.00000 0.00003 0.00003 0.00006 0.95596 D38 3.07425 -0.00000 0.00001 0.00003 0.00004 3.07429 D39 -1.01755 -0.00000 0.00011 0.00001 0.00012 -1.01743 D40 1.10600 -0.00000 0.00008 0.00001 0.00009 1.10609 D41 -3.10986 -0.00000 0.00008 0.00001 0.00010 -3.10976 D42 -3.13604 0.00000 0.00011 0.00001 0.00012 -3.13592 D43 -1.01249 0.00000 0.00008 0.00002 0.00009 -1.01240 D44 1.05484 0.00000 0.00008 0.00001 0.00009 1.05493 D45 1.04164 0.00000 0.00016 0.00001 0.00017 1.04181 D46 -3.11800 0.00001 0.00013 0.00001 0.00014 -3.11786 D47 -1.05066 0.00000 0.00013 0.00001 0.00014 -1.05052 D48 -0.03142 0.00000 -0.00003 -0.00001 -0.00004 -0.03146 D49 -3.13953 0.00000 -0.00002 0.00000 -0.00002 -3.13954 D50 2.04323 0.00000 -0.00003 -0.00001 -0.00004 2.04319 D51 -1.06487 0.00000 -0.00003 0.00000 -0.00003 -1.06490 D52 -2.12670 -0.00000 -0.00007 -0.00001 -0.00008 -2.12678 D53 1.04838 -0.00001 -0.00006 -0.00000 -0.00006 1.04832 D54 0.99071 -0.00000 0.00019 0.00001 0.00020 0.99091 D55 3.08892 -0.00000 0.00016 0.00001 0.00018 3.08910 D56 -1.09675 -0.00000 0.00018 0.00001 0.00019 -1.09656 D57 -1.14319 0.00000 0.00021 0.00001 0.00022 -1.14297 D58 0.95502 0.00000 0.00018 0.00002 0.00020 0.95522 D59 3.05253 0.00000 0.00020 0.00002 0.00022 3.05275 D60 3.06931 0.00000 0.00023 0.00001 0.00023 3.06954 D61 -1.11567 0.00000 0.00020 0.00001 0.00021 -1.11545 D62 0.98185 0.00000 0.00022 0.00001 0.00023 0.98208 D63 2.39199 -0.00000 0.00026 -0.00006 0.00021 2.39220 D64 -0.76879 0.00000 0.00029 -0.00006 0.00023 -0.76856 D65 -1.75128 0.00000 0.00027 -0.00006 0.00021 -1.75108 D66 1.37112 0.00000 0.00029 -0.00006 0.00023 1.37135 D67 0.32910 0.00000 0.00025 -0.00005 0.00019 0.32930 D68 -2.83168 0.00000 0.00027 -0.00005 0.00022 -2.83146 D69 -0.01318 0.00000 -0.00001 0.00003 0.00002 -0.01316 D70 3.14041 0.00000 0.00002 0.00003 0.00004 3.14046 D71 3.10413 0.00000 0.00015 -0.00001 0.00015 3.10428 D72 -0.02546 0.00000 0.00017 -0.00001 0.00017 -0.02529 D73 2.85307 0.00000 0.00056 0.00006 0.00062 2.85369 D74 -0.28941 0.00000 0.00049 0.00006 0.00055 -0.28887 D75 -0.30110 0.00000 0.00054 0.00006 0.00060 -0.30050 D76 2.83960 0.00000 0.00047 0.00006 0.00052 2.84013 D77 3.12813 -0.00000 0.00000 -0.00002 -0.00001 3.12811 D78 -0.03438 0.00000 0.00008 -0.00002 0.00006 -0.03432 D79 -0.01259 0.00000 0.00007 -0.00002 0.00006 -0.01253 D80 3.10809 0.00000 0.00015 -0.00002 0.00013 3.10822 D81 -3.13131 0.00000 0.00000 0.00001 0.00001 -3.13129 D82 0.00509 0.00000 0.00005 0.00000 0.00006 0.00514 D83 0.00942 -0.00000 -0.00007 0.00001 -0.00006 0.00936 D84 -3.13737 0.00000 -0.00002 0.00000 -0.00002 -3.13739 D85 0.00668 -0.00000 -0.00003 0.00001 -0.00002 0.00666 D86 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D87 -3.11420 -0.00000 -0.00011 0.00001 -0.00010 -3.11430 D88 0.01756 -0.00000 -0.00008 0.00001 -0.00007 0.01749 D89 3.14115 -0.00000 -0.00004 0.00000 -0.00003 3.14112 D90 0.00252 -0.00000 -0.00002 0.00000 -0.00001 0.00251 D91 0.00932 -0.00000 -0.00007 0.00001 -0.00006 0.00926 D92 -3.12932 -0.00000 -0.00005 0.00001 -0.00004 -3.12936 D93 3.13892 0.00000 0.00004 -0.00001 0.00004 3.13895 D94 -0.00107 -0.00000 0.00001 -0.00000 0.00001 -0.00106 D95 -0.00564 0.00000 0.00002 -0.00001 0.00001 -0.00562 D96 3.13756 -0.00000 -0.00001 -0.00000 -0.00001 3.13755 D97 -0.00041 0.00000 0.00002 -0.00000 0.00002 -0.00038 D98 -3.13675 -0.00000 -0.00003 0.00001 -0.00002 -3.13678 D99 3.13957 0.00000 0.00006 -0.00001 0.00005 3.13962 D100 0.00322 -0.00000 0.00001 0.00000 0.00001 0.00323 D101 -3.11105 0.00000 0.00000 0.00001 0.00001 -3.11103 D102 0.01923 -0.00000 0.00000 0.00001 0.00001 0.01924 D103 -0.00132 0.00000 -0.00001 0.00000 -0.00000 -0.00132 D104 3.12896 -0.00000 -0.00000 -0.00001 -0.00001 3.12895 D105 -0.02418 -0.00000 -0.00005 -0.00001 -0.00006 -0.02424 D106 3.10846 0.00000 0.00004 -0.00002 0.00002 3.10848 D107 -3.13337 -0.00000 -0.00004 -0.00000 -0.00004 -3.13342 D108 -0.00074 0.00000 0.00004 -0.00000 0.00004 -0.00070 D109 -3.14076 -0.00000 -0.00003 0.00000 -0.00002 -3.14079 D110 0.00248 -0.00000 -0.00002 -0.00000 -0.00002 0.00246 D111 0.01222 -0.00000 -0.00003 0.00001 -0.00002 0.01220 D112 -3.12772 -0.00000 -0.00002 0.00001 -0.00001 -3.12774 D113 -3.14143 0.00000 0.00002 -0.00000 0.00001 -3.14142 D114 -0.00184 0.00000 0.00008 -0.00001 0.00007 -0.00177 D115 -0.00149 0.00000 0.00001 -0.00000 0.00001 -0.00148 D116 3.13810 0.00000 0.00007 -0.00001 0.00006 3.13816 D117 -0.00057 0.00000 0.00003 -0.00000 0.00003 -0.00055 D118 3.14118 0.00000 0.00005 -0.00001 0.00005 3.14123 D119 -3.14013 -0.00000 -0.00004 0.00001 -0.00003 -3.14016 D120 0.00163 0.00000 -0.00001 0.00000 -0.00001 0.00162 D121 3.13447 0.00000 0.00003 0.00000 0.00003 3.13450 D122 0.00170 -0.00000 -0.00005 0.00000 -0.00005 0.00165 D123 -0.00728 0.00000 0.00000 0.00001 0.00001 -0.00727 D124 -3.14005 -0.00000 -0.00008 0.00001 -0.00007 -3.14012 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.003103 0.000006 NO RMS Displacement 0.000498 0.000004 NO Predicted change in Energy=-1.597839D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003741 7.876322 6.631008 2 9 0 -2.037050 10.798953 2.859995 3 9 0 2.342080 9.517161 -0.057496 4 8 0 1.068444 8.394043 4.422439 5 7 0 1.132487 11.116153 5.112596 6 7 0 2.111624 10.809792 5.992504 7 7 0 2.806322 12.410061 4.556779 8 7 0 -0.505566 7.375451 6.475026 9 7 0 3.789951 4.382637 12.017805 10 6 0 3.088050 11.611749 5.619978 11 6 0 1.571631 12.064909 4.263027 12 6 0 -0.112550 10.386948 5.120480 13 6 0 -0.073891 9.166380 4.164606 14 6 0 -1.363292 8.304967 4.347108 15 6 0 -1.347182 7.085087 3.417923 16 6 0 -1.492517 7.846379 5.774452 17 6 0 -2.215679 7.206277 8.006545 18 6 0 -0.890182 7.013007 7.750617 19 6 0 3.003296 4.831831 11.298681 20 6 0 0.112422 6.461164 8.677373 21 6 0 -0.129332 6.399352 10.052982 22 6 0 0.812307 5.864605 10.914023 23 6 0 2.024285 5.386484 10.408580 24 6 0 2.280227 5.453556 9.037217 25 6 0 1.330386 5.986968 8.182887 26 6 0 0.038762 9.658139 2.727460 27 6 0 1.155006 9.346416 1.957306 28 6 0 1.257129 9.832207 0.665173 29 6 0 0.283169 10.631453 0.093092 30 6 0 -0.835673 10.950802 0.852043 31 6 0 -0.934602 10.461775 2.140556 32 1 0 4.037283 11.627639 6.135862 33 1 0 0.962297 12.462264 3.463942 34 1 0 0.964571 8.014208 5.312969 35 1 0 -2.224905 8.931415 4.106347 36 1 0 -2.763559 6.975162 8.907066 37 1 0 -1.054944 6.790229 10.460615 38 1 0 0.620357 5.822054 11.979909 39 1 0 3.222368 5.085653 8.647587 40 1 0 1.524219 6.036177 7.118580 41 1 0 1.941991 8.734719 2.376206 42 1 0 0.407201 10.991408 -0.920762 43 1 0 -1.632941 11.572189 0.462445 44 1 0 -0.928069 11.056578 4.845682 45 1 0 -0.261679 10.050303 6.145849 46 1 0 -0.449556 6.493841 3.603913 47 1 0 -2.225783 6.459115 3.588408 48 1 0 -1.344536 7.399029 2.372580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867936 0.000000 3 F 8.718156 5.415858 0.000000 4 O 4.661384 4.227163 4.790966 0.000000 5 N 5.469046 3.901383 5.545245 2.808968 0.000000 6 N 5.931264 5.198483 6.190841 3.064176 1.351594 7 N 7.655981 5.378940 5.465887 4.377976 2.187431 8 N 2.552661 5.209055 7.441093 2.779956 4.304914 9 N 9.347602 12.609065 13.201233 9.010415 10.004213 10 C 7.217029 5.877481 6.097333 3.983283 2.080211 11 C 6.639701 4.073539 5.074597 3.708621 1.347127 12 C 4.116300 2.997205 5.795962 2.419438 1.442886 13 C 4.041215 2.867280 4.877100 1.402822 2.481058 14 C 2.844470 2.980842 5.882154 2.434532 3.836359 15 C 3.700562 3.818376 5.621759 2.925348 5.026944 16 C 1.737350 4.184288 7.176856 2.947269 4.245012 17 C 1.721075 6.279028 9.546838 5.004205 5.905276 18 C 2.542827 6.290220 8.813906 4.101249 5.280734 19 C 8.193936 11.498828 12.302532 7.982213 9.014449 20 C 3.987575 7.568258 9.518846 4.770164 5.951226 21 C 4.706758 8.644937 10.865100 6.092330 6.946065 22 C 6.078934 9.865798 11.664287 6.971680 7.831847 23 C 6.763903 10.137573 11.256209 6.767048 7.853144 24 C 6.291259 9.239600 9.961451 5.604557 6.984623 25 C 4.976208 7.926411 9.021624 4.472538 5.981170 26 C 5.260170 2.372344 3.616784 2.351836 3.001818 27 C 6.426495 3.621316 2.344723 2.644122 3.617779 28 C 7.587601 4.074734 1.341128 4.027525 4.630726 29 C 7.819135 3.614861 2.345941 4.936182 5.113872 30 C 6.895606 2.344832 3.602874 4.786481 4.696094 31 C 5.579433 1.358923 4.057138 3.673512 3.678870 32 H 7.993345 6.950938 6.759106 4.712321 3.121944 33 H 6.840368 3.482447 4.793533 4.180958 2.135190 34 H 4.183747 4.773009 5.744414 0.973709 3.112942 35 H 2.844947 2.253082 6.207902 3.351840 4.130097 36 H 2.459718 7.191401 10.625097 6.067071 6.835568 37 H 4.432076 8.648920 11.384489 6.598528 7.218018 38 H 6.779737 10.723999 12.708944 7.995703 8.686182 39 H 7.114693 9.685013 9.807734 5.782449 7.295937 40 H 4.911851 7.314520 8.017619 3.610601 5.475726 41 H 6.580308 4.508645 2.587507 2.250825 3.716767 42 H 8.852544 4.506165 2.581160 5.977737 6.078076 43 H 7.320499 2.551362 4.504916 5.751490 5.429500 44 H 4.196407 2.288921 6.091374 3.354742 2.078625 45 H 3.532772 3.809102 6.748725 2.735428 2.036504 46 H 4.195047 4.648391 5.508141 2.566140 5.113194 47 H 3.445448 4.404588 6.596184 3.910433 5.940466 48 H 4.595104 3.503802 4.897233 3.318802 5.240262 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344791 6.324206 0.000000 9 N 8.968242 11.003362 7.624356 0.000000 10 C 1.317314 1.359068 5.620623 9.679097 0.000000 11 C 2.204088 1.315250 5.585580 11.138888 2.084753 12 C 2.426144 3.595909 3.325413 9.942553 3.463159 13 C 3.289148 4.355559 2.954964 9.974277 4.253916 14 C 4.588739 5.855036 2.475425 10.038933 5.689415 15 C 5.697827 6.848644 3.184102 10.375516 6.709023 16 C 4.671102 6.386700 1.298710 8.881522 5.931565 17 C 5.980572 8.012537 2.301881 7.754402 7.296124 18 C 5.149503 7.279625 1.380734 6.857943 6.443165 19 C 8.042799 10.145030 6.484579 1.156607 8.844329 20 C 5.487795 7.721773 2.463364 5.385441 6.688090 21 C 6.400106 8.657653 3.727746 4.825811 7.561228 22 C 7.096791 9.339895 4.870743 3.504416 8.138525 23 C 6.994400 9.175282 5.082222 2.591311 7.925669 24 C 6.163438 8.291204 4.244896 3.508567 7.088966 25 C 5.354227 7.522179 2.866251 4.830107 6.426200 26 C 4.035292 4.310322 4.421675 11.323112 4.634804 27 C 4.397660 4.343964 5.201153 11.523700 4.720546 28 C 5.483274 4.918325 6.549591 12.845048 5.573969 29 C 6.178844 5.427177 7.207824 13.912009 6.274934 30 C 5.927123 5.396168 6.671585 13.755414 6.210125 31 C 4.923222 4.860912 5.338267 12.523473 5.441557 32 H 2.097042 2.149640 6.231662 9.335335 1.080478 33 H 3.231910 2.144166 6.090724 12.101429 3.144947 34 H 3.097223 4.825702 1.979821 8.131784 4.188761 35 H 5.088358 6.133280 3.314784 10.929824 6.140257 36 H 6.853209 8.915532 3.342691 7.703661 8.157464 37 H 6.793236 9.019267 4.065614 5.629774 7.990195 38 H 7.934130 10.162831 5.829621 3.481334 8.947558 39 H 6.406948 8.399688 4.884741 3.489234 7.195442 40 H 4.939685 6.988062 2.515521 5.645365 5.981503 41 H 4.172807 4.360058 4.963716 10.738529 4.484731 42 H 7.122590 6.145877 8.282873 14.917284 7.095988 43 H 6.721948 6.096939 7.418539 14.650044 6.992100 44 H 3.258196 3.982594 4.047711 10.873847 4.127585 45 H 2.496579 4.184045 2.706043 9.111422 3.733006 46 H 5.558097 6.819850 3.003941 9.655267 6.540042 47 H 6.597058 7.853253 3.483014 10.561986 7.675528 48 H 6.056584 6.863730 4.187421 11.335429 6.923902 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334502 1.550799 0.000000 14 C 4.770536 2.548942 1.561376 0.000000 15 C 5.833720 3.914754 2.551584 1.533541 0.000000 16 C 5.428573 2.964200 2.519228 1.504764 2.480709 17 C 7.208602 4.782174 4.815574 3.914736 4.671662 18 C 6.614040 4.348081 4.261787 3.671086 4.357325 19 C 10.191542 8.873443 8.896765 8.913705 9.279557 20 C 7.281326 5.302253 5.264787 4.932397 5.493773 21 C 8.277403 6.342774 6.506343 6.140931 6.780664 22 C 9.124477 7.407569 7.565824 7.335732 7.895852 23 C 9.087028 7.585164 7.594549 7.532242 7.944893 24 C 8.185657 6.738291 6.562718 6.588087 6.884508 25 C 7.236357 5.551597 5.312931 5.228979 5.574954 26 C 3.240401 2.506114 1.523124 2.533790 3.003027 27 C 3.588890 3.563015 2.532740 3.624582 3.675316 28 C 4.245989 4.693987 3.802758 4.770295 4.680463 29 C 4.593832 5.048862 4.341791 5.120548 5.127304 30 C 4.321014 4.365821 3.838951 4.415235 4.667883 31 C 3.654604 3.092138 2.552577 3.115199 3.633718 32 H 3.127004 4.448756 5.181255 6.588323 7.550790 33 H 1.080609 2.864673 3.525261 4.844736 5.852336 34 H 4.228366 2.612879 1.929933 2.537001 3.130282 35 H 4.925142 2.758458 2.164594 1.092145 2.157140 36 H 8.140423 5.745117 5.875941 4.952004 5.670000 37 H 8.551681 6.507037 6.800610 6.305909 7.054917 38 H 9.971380 8.272072 8.529095 8.267973 8.875475 39 H 8.405910 7.187899 6.900346 7.063029 7.226888 40 H 6.670985 5.059706 4.591088 4.600672 4.800002 41 H 3.845443 3.805528 2.729191 3.872213 3.824280 42 H 5.420330 6.093613 5.424310 6.172687 6.096014 43 H 4.995647 5.041198 4.682366 5.083115 5.380575 44 H 2.757665 1.090408 2.183194 2.830081 4.241095 45 H 3.311296 1.089473 2.177593 2.737740 4.172817 46 H 5.962921 4.191638 2.756440 2.160423 1.090824 47 H 6.804440 4.716023 3.505985 2.174094 1.092175 48 H 5.817926 4.242217 2.819473 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611646 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228846 0.000000 21 C 4.717836 3.031811 2.501270 3.717829 1.398058 22 C 5.971166 4.407064 3.771529 2.452554 2.418330 23 C 6.316179 5.201800 4.266668 1.434707 2.794143 24 C 5.532163 4.934317 3.760148 2.454301 2.417465 25 C 4.150512 3.753984 2.484056 3.720369 1.397432 26 C 3.861535 6.242024 5.752545 10.273634 6.754816 27 C 4.881607 7.248103 6.571913 10.538451 7.387216 28 C 6.132601 8.535317 7.922269 11.879577 8.767533 29 C 6.571723 8.977683 8.550297 12.907360 9.545174 30 C 5.856534 8.192239 7.943521 12.700856 9.071468 31 C 4.511847 6.830025 6.585496 11.448781 7.735058 32 H 6.708743 7.883364 6.941338 8.596909 6.968233 33 H 5.715852 7.639383 7.176466 11.125302 7.994708 34 H 2.505676 4.245244 3.222520 7.079031 3.802278 35 H 2.120441 4.264707 4.329259 9.791341 5.697326 36 H 3.491108 1.079132 2.201897 6.600782 2.930567 37 H 4.823593 2.746428 2.724127 4.583339 2.156613 38 H 6.860745 5.074131 4.646182 2.668897 3.401941 39 H 6.173059 5.871997 4.629505 2.672212 3.400688 40 H 3.766192 4.018017 2.680112 4.594711 2.145605 41 H 4.912542 7.164012 6.314253 9.796401 6.944140 42 H 7.637148 10.045075 9.628276 13.928205 10.617637 43 H 6.489900 8.735800 8.628748 13.577598 9.831273 44 H 3.389188 5.145271 4.979011 9.790011 6.073081 45 H 2.551505 3.920304 3.492200 8.027714 4.408002 46 H 2.761949 4.796866 4.202242 8.596158 5.104594 47 H 2.690905 4.480880 4.406202 9.457253 5.600427 48 H 3.434349 5.704174 5.410983 10.255215 6.538558 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019428 9.055887 9.010491 7.906688 6.701304 27 C 8.710607 9.615780 9.373405 8.157549 7.076334 28 C 10.091468 10.999029 10.737176 9.503180 8.444362 29 C 10.829600 11.836188 11.702584 10.525978 9.386835 30 C 10.289407 11.394238 11.422276 10.340484 9.114424 31 C 8.930747 10.057802 10.142673 9.109408 7.852632 32 H 7.748516 8.151310 7.826896 7.044459 6.582915 33 H 9.020311 9.952653 9.971082 9.050984 8.020810 34 H 5.125633 6.001315 5.830367 4.707219 3.532697 35 H 6.794501 8.060672 8.386912 7.530285 6.158575 36 H 2.929818 4.248298 5.263259 5.269915 4.273331 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146707 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398807 2.151046 1.083879 2.146604 40 H 3.387749 3.865442 3.390615 2.142933 1.082932 41 H 8.287172 9.077888 8.702671 7.433001 6.453041 42 H 11.907893 12.903889 12.743003 11.547180 10.429435 43 H 10.999886 12.156942 12.270447 11.237316 9.979039 44 H 7.031623 8.173754 8.474208 7.697791 6.475995 45 H 5.349079 6.434982 6.719205 5.995946 4.816107 46 H 6.457706 7.444860 7.324590 6.168849 4.938837 47 H 6.796278 7.952865 8.107303 7.141764 5.829108 48 H 7.839940 8.942185 8.942963 7.832060 6.550480 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383716 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611088 5.565234 6.393846 7.183372 7.219595 33 H 3.042769 3.466352 3.851913 3.895602 3.512724 34 H 3.200701 3.615455 4.999272 5.878894 5.635985 35 H 2.748390 4.026711 4.977717 5.028596 4.074111 36 H 7.296499 8.323290 9.605073 10.016843 9.187266 37 H 8.320024 9.150095 10.514276 11.136924 10.472970 38 H 10.033026 10.637647 12.021233 12.827331 12.339103 39 H 8.129630 8.196825 9.492674 10.610097 10.565897 40 H 5.882782 6.142698 7.491838 8.486120 8.306149 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166306 1.083303 44 H 2.716112 3.950515 4.873482 4.922899 3.996108 45 H 3.453903 4.477315 5.691411 6.104954 5.400440 46 H 3.319549 3.663757 4.763786 5.475635 5.252273 47 H 4.012873 4.735687 5.661601 5.993369 5.440161 48 H 2.672645 3.195697 3.950222 4.277154 3.896930 31 32 33 34 35 31 C 0.000000 32 H 6.483930 0.000000 33 H 3.058027 4.158280 0.000000 34 H 4.434146 4.814104 4.817065 0.000000 35 H 2.805569 7.113618 4.799775 3.531284 0.000000 36 H 7.828615 8.693479 8.580087 5.281676 5.211907 37 H 9.094950 8.248321 9.230096 5.663464 6.806630 38 H 10.988984 8.918132 10.804212 7.026529 8.930656 39 H 9.408748 7.054816 9.294756 4.979333 8.067561 40 H 7.100172 6.208516 7.413955 2.736063 5.613545 41 H 3.363486 5.185967 4.004693 3.177902 4.516094 42 H 3.384171 7.961044 4.658023 6.930641 6.036836 43 H 2.129966 8.021358 4.066507 6.552396 4.538957 44 H 2.769754 5.161918 2.731051 3.613372 2.597060 45 H 4.082219 4.579210 3.808977 2.518543 3.043968 46 H 4.256898 7.273127 6.134737 2.689265 3.057134 47 H 4.448001 8.510533 6.798320 3.945984 2.525971 48 H 3.098757 7.810724 5.670000 3.788972 2.475723 36 37 38 39 40 36 H 0.000000 37 H 2.316697 0.000000 38 H 4.714119 2.460132 0.000000 39 H 6.282428 4.948540 4.291517 0.000000 40 H 4.739770 4.288342 4.949276 2.474888 0.000000 41 H 8.239562 8.838571 10.122324 7.367854 5.472364 42 H 11.080170 12.219800 13.899459 11.591221 9.509630 43 H 9.681042 11.097956 13.068794 11.517193 9.215163 44 H 6.043329 7.053035 8.983043 8.205642 6.031932 45 H 4.831171 5.465762 7.258948 6.560871 4.499871 46 H 5.806006 6.889754 8.470733 6.395676 4.056862 47 H 5.370627 6.979093 8.883898 7.560691 5.167544 48 H 6.700209 8.116084 9.932192 8.098397 5.710660 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441462 5.919381 4.469392 0.000000 45 H 4.560388 7.160313 6.041323 1.774007 0.000000 46 H 3.499757 6.436989 6.087597 4.752845 4.375518 47 H 4.900831 6.914254 6.022178 4.939784 4.826473 48 H 3.547582 5.178791 4.598593 4.434788 4.737024 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338054 0.0735402 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1355154911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0944089132 Hartrees. 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-44707.chk" B after Tr= -0.000137 -0.000115 0.000163 Rot= 1.000000 0.000006 -0.000002 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 6 cycles NFock= 6 Conv=0.73D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000308 -0.000000341 2 9 -0.000000088 -0.000000132 -0.000000056 3 9 0.000000335 0.000000349 0.000000214 4 8 0.000000126 0.000000045 0.000000100 5 7 -0.000000149 0.000000060 0.000000201 6 7 -0.000000270 0.000000145 0.000000245 7 7 -0.000000298 0.000000219 0.000000331 8 7 -0.000000056 -0.000000127 -0.000000193 9 7 -0.000000168 0.000000137 0.000000127 10 6 -0.000000208 0.000000192 0.000000283 11 6 -0.000000241 0.000000217 0.000000076 12 6 -0.000000285 -0.000000121 -0.000000020 13 6 0.000000034 0.000000118 -0.000000042 14 6 0.000000198 -0.000000020 -0.000000114 15 6 0.000000305 -0.000000150 -0.000000114 16 6 -0.000000026 -0.000000078 -0.000000164 17 6 -0.000000099 -0.000000309 -0.000000276 18 6 0.000000008 -0.000000148 -0.000000054 19 6 -0.000000107 -0.000000003 0.000000236 20 6 -0.000000060 -0.000000121 -0.000000115 21 6 -0.000000237 -0.000000078 -0.000000236 22 6 -0.000000233 -0.000000153 0.000000095 23 6 -0.000000073 -0.000000019 0.000000100 24 6 -0.000000014 0.000000129 -0.000000153 25 6 -0.000000050 -0.000000015 -0.000000044 26 6 0.000000117 0.000000027 0.000000079 27 6 0.000000167 0.000000189 0.000000124 28 6 0.000000176 0.000000289 0.000000088 29 6 0.000000243 0.000000089 0.000000092 30 6 0.000000234 0.000000015 -0.000000072 31 6 0.000000303 -0.000000082 -0.000000079 32 1 -0.000000340 0.000000310 0.000000385 33 1 -0.000000152 0.000000071 0.000000182 34 1 0.000000070 0.000000036 0.000000007 35 1 0.000000034 -0.000000231 -0.000000190 36 1 -0.000000138 -0.000000400 -0.000000255 37 1 -0.000000265 -0.000000251 -0.000000137 38 1 -0.000000277 -0.000000159 -0.000000015 39 1 0.000000059 0.000000141 0.000000142 40 1 0.000000082 0.000000067 0.000000079 41 1 0.000000197 0.000000243 0.000000111 42 1 0.000000295 0.000000172 0.000000121 43 1 0.000000130 -0.000000011 -0.000000070 44 1 -0.000000164 -0.000000070 -0.000000015 45 1 -0.000000131 -0.000000046 -0.000000068 46 1 0.000000299 0.000000007 -0.000000141 47 1 0.000000315 -0.000000182 -0.000000267 48 1 0.000000340 -0.000000053 -0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000400 RMS 0.000000179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000038 Search for a local minimum. Step number 118 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 31 33 34 35 36 37 38 39 40 41 42 44 45 46 47 48 49 50 51 52 53 30 54 55 56 58 59 60 61 63 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 DE= -1.59D-08 DEPred=-1.60D-08 R= 9.97D-01 Trust test= 9.97D-01 RLast= 1.77D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00007 0.00178 0.00237 0.00349 0.00431 Eigenvalues --- 0.00542 0.00753 0.00989 0.01039 0.01292 Eigenvalues --- 0.01579 0.01702 0.01833 0.01884 0.02001 Eigenvalues --- 0.02015 0.02075 0.02149 0.02168 0.02179 Eigenvalues --- 0.02207 0.02220 0.02223 0.02245 0.02281 Eigenvalues --- 0.02331 0.02364 0.02368 0.02496 0.02630 Eigenvalues --- 0.02786 0.02982 0.03419 0.03836 0.04269 Eigenvalues --- 0.04621 0.04725 0.05056 0.05162 0.05438 Eigenvalues --- 0.05524 0.05595 0.06015 0.06224 0.06627 Eigenvalues --- 0.07534 0.08051 0.08827 0.09668 0.11399 Eigenvalues --- 0.12501 0.12968 0.14522 0.14615 0.14968 Eigenvalues --- 0.15282 0.15496 0.15690 0.15790 0.15876 Eigenvalues --- 0.15913 0.15993 0.16040 0.16168 0.18337 Eigenvalues --- 0.18425 0.19168 0.19324 0.19581 0.21013 Eigenvalues --- 0.21886 0.22040 0.22115 0.22401 0.22858 Eigenvalues --- 0.23035 0.23531 0.23555 0.23829 0.24169 Eigenvalues --- 0.24842 0.24958 0.25021 0.25895 0.26578 Eigenvalues --- 0.27357 0.27840 0.28801 0.29590 0.31228 Eigenvalues --- 0.31487 0.32856 0.33226 0.33779 0.34038 Eigenvalues --- 0.34503 0.34635 0.35121 0.35368 0.35445 Eigenvalues --- 0.35508 0.35560 0.35600 0.35638 0.35805 Eigenvalues --- 0.35942 0.36345 0.36490 0.36798 0.37084 Eigenvalues --- 0.37775 0.39038 0.39297 0.41237 0.41271 Eigenvalues --- 0.42294 0.42887 0.43172 0.44140 0.44942 Eigenvalues --- 0.45501 0.46133 0.47042 0.47629 0.47809 Eigenvalues --- 0.48223 0.49354 0.49693 0.50607 0.51937 Eigenvalues --- 0.52275 0.53282 0.55266 0.56548 0.57525 Eigenvalues --- 0.63354 0.65599 1.29440 Eigenvalue 1 is 7.28D-05 Eigenvector: D57 D59 D58 D60 D54 1 -0.27295 -0.26546 -0.25171 -0.24246 -0.23888 D62 D56 D61 D55 D14 1 -0.23497 -0.23139 -0.22122 -0.21764 0.19157 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.09533634D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.98575 0.01425 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 -0.00000 0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 0.00000 -0.00000 0.00000 0.00000 3.25236 R3 2.56799 0.00000 -0.00000 0.00000 0.00000 2.56799 R4 2.53436 -0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 0.00000 -0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 -0.00000 0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 0.00000 -0.00000 0.00000 0.00000 2.55414 R8 2.54570 0.00000 0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 0.00000 -0.00000 0.00000 0.00000 2.72666 R10 2.48936 0.00000 -0.00000 -0.00000 -0.00000 2.48936 R11 2.56827 0.00000 -0.00000 0.00000 0.00000 2.56827 R12 2.48546 -0.00000 0.00000 -0.00000 0.00000 2.48546 R13 2.45421 -0.00000 0.00000 -0.00000 -0.00000 2.45421 R14 2.60921 0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 -0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.93059 -0.00000 0.00000 0.00000 0.00000 2.93059 R19 2.06057 0.00000 0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 -0.00000 -0.00000 2.05880 R21 2.95057 -0.00000 0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 -0.00000 -0.00000 -0.00000 -0.00000 2.87828 R23 2.89797 0.00000 0.00000 0.00000 0.00000 2.89797 R24 2.84359 -0.00000 -0.00000 -0.00000 -0.00000 2.84359 R25 2.06386 0.00000 0.00000 -0.00000 -0.00000 2.06385 R26 2.06136 -0.00000 -0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 0.00000 -0.00000 0.00000 0.00000 2.06258 R29 2.57710 -0.00000 -0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 0.00000 -0.00000 0.00000 0.00000 2.03926 R31 2.78286 -0.00000 0.00000 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-0.00038 0.00000 -0.00000 0.00000 0.00000 -0.00038 D98 -3.13678 -0.00000 0.00000 0.00000 0.00000 -3.13677 D99 3.13962 0.00000 -0.00000 0.00000 0.00000 3.13962 D100 0.00323 -0.00000 -0.00000 -0.00000 -0.00000 0.00323 D101 -3.11103 0.00000 -0.00000 0.00001 0.00001 -3.11103 D102 0.01924 0.00000 -0.00000 0.00000 0.00000 0.01925 D103 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D104 3.12895 -0.00000 0.00000 0.00000 0.00000 3.12895 D105 -0.02424 -0.00000 0.00000 -0.00001 -0.00001 -0.02425 D106 3.10848 -0.00000 -0.00000 -0.00001 -0.00001 3.10847 D107 -3.13342 -0.00000 0.00000 -0.00001 -0.00001 -3.13342 D108 -0.00070 0.00000 -0.00000 -0.00001 -0.00001 -0.00070 D109 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D110 0.00246 -0.00000 0.00000 -0.00000 -0.00000 0.00246 D111 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D112 -3.12774 -0.00000 0.00000 0.00000 0.00000 -3.12774 D113 -3.14142 0.00000 -0.00000 0.00000 0.00000 -3.14142 D114 -0.00177 0.00000 -0.00000 0.00000 0.00000 -0.00177 D115 -0.00148 0.00000 -0.00000 -0.00000 -0.00000 -0.00149 D116 3.13816 -0.00000 -0.00000 0.00000 -0.00000 3.13816 D117 -0.00055 -0.00000 -0.00000 0.00000 0.00000 -0.00055 D118 3.14123 -0.00000 -0.00000 0.00000 0.00000 3.14123 D119 -3.14016 0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D121 3.13450 0.00000 -0.00000 0.00000 0.00000 3.13450 D122 0.00165 0.00000 0.00000 0.00000 0.00000 0.00166 D123 -0.00727 0.00000 -0.00000 0.00000 0.00000 -0.00727 D124 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.963448D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003738 7.876319 6.631005 2 9 0 -2.037053 10.798942 2.859999 3 9 0 2.342080 9.517172 -0.057495 4 8 0 1.068445 8.394041 4.422436 5 7 0 1.132484 11.116153 5.112597 6 7 0 2.111623 10.809787 5.992504 7 7 0 2.806321 12.410057 4.556779 8 7 0 -0.505563 7.375451 6.475023 9 7 0 3.789943 4.382635 12.017817 10 6 0 3.088050 11.611741 5.619976 11 6 0 1.571629 12.064908 4.263029 12 6 0 -0.112552 10.386945 5.120479 13 6 0 -0.073890 9.166376 4.164605 14 6 0 -1.363290 8.304962 4.347104 15 6 0 -1.347182 7.085086 3.417914 16 6 0 -1.492515 7.846375 5.774448 17 6 0 -2.215675 7.206278 8.006543 18 6 0 -0.890178 7.013009 7.750615 19 6 0 3.003294 4.831833 11.298688 20 6 0 0.112426 6.461168 8.677373 21 6 0 -0.129328 6.399365 10.052982 22 6 0 0.812309 5.864617 10.914025 23 6 0 2.024285 5.386486 10.408584 24 6 0 2.280226 5.453551 9.037220 25 6 0 1.330386 5.986962 8.182887 26 6 0 0.038761 9.658135 2.727460 27 6 0 1.155004 9.346414 1.957305 28 6 0 1.257128 9.832212 0.665174 29 6 0 0.283169 10.631462 0.093098 30 6 0 -0.835673 10.950807 0.852049 31 6 0 -0.934604 10.461772 2.140559 32 1 0 4.037284 11.627628 6.135858 33 1 0 0.962294 12.462267 3.463946 34 1 0 0.964574 8.014210 5.312968 35 1 0 -2.224905 8.931409 4.106347 36 1 0 -2.763556 6.975161 8.907063 37 1 0 -1.054937 6.790249 10.460614 38 1 0 0.620359 5.822074 11.979912 39 1 0 3.222365 5.085641 8.647591 40 1 0 1.524219 6.036164 7.118580 41 1 0 1.941989 8.734715 2.376201 42 1 0 0.407203 10.991423 -0.920754 43 1 0 -1.632942 11.572195 0.462453 44 1 0 -0.928075 11.056573 4.845688 45 1 0 -0.261675 10.050296 6.145847 46 1 0 -0.449549 6.493846 3.603887 47 1 0 -2.225776 6.459104 3.588407 48 1 0 -1.344554 7.399033 2.372572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867925 0.000000 3 F 8.718154 5.415858 0.000000 4 O 4.661383 4.227160 4.790966 0.000000 5 N 5.469042 3.901383 5.545243 2.808971 0.000000 6 N 5.931260 5.198482 6.190836 3.064174 1.351595 7 N 7.655977 5.378943 5.465879 4.377973 2.187430 8 N 2.552661 5.209045 7.441091 2.779954 4.304910 9 N 9.347602 12.609064 13.201247 9.010424 10.004219 10 C 7.217024 5.877482 6.097325 3.983278 2.080211 11 C 6.639697 4.073543 5.074592 3.708622 1.347127 12 C 4.116296 2.997202 5.795959 2.419439 1.442886 13 C 4.041212 2.867277 4.877099 1.402821 2.481060 14 C 2.844470 2.980835 5.882153 2.434532 3.836361 15 C 3.700566 3.818366 5.621758 2.925352 5.026947 16 C 1.737349 4.184279 7.176855 2.947268 4.245010 17 C 1.721076 6.279017 9.546836 5.004203 5.905270 18 C 2.542827 6.290210 8.813904 4.101247 5.280728 19 C 8.193937 11.498825 12.302541 7.982219 9.014452 20 C 3.987574 7.568248 9.518846 4.770163 5.951221 21 C 4.706756 8.644923 10.865097 6.092327 6.946054 22 C 6.078932 9.865787 11.664288 6.971680 7.831839 23 C 6.763903 10.137568 11.256215 6.767052 7.853144 24 C 6.291260 9.239598 9.961460 5.604563 6.984629 25 C 4.976208 7.926408 9.021630 4.472543 5.981175 26 C 5.260166 2.372344 3.616783 2.351835 3.001821 27 C 6.426492 3.621316 2.344723 2.644122 3.617783 28 C 7.587598 4.074734 1.341127 4.027525 4.630725 29 C 7.819131 3.614862 2.345940 4.936181 5.113867 30 C 6.895602 2.344833 3.602873 4.786479 4.696089 31 C 5.579426 1.358924 4.057138 3.673510 3.678869 32 H 7.993340 6.950938 6.759095 4.712314 3.121944 33 H 6.840366 3.482454 4.793531 4.180961 2.135191 34 H 4.183747 4.773003 5.744414 0.973709 3.112940 35 H 2.844942 2.253076 6.207902 3.351840 4.130098 36 H 2.459718 7.191390 10.625095 6.067070 6.835562 37 H 4.432074 8.648903 11.384483 6.598522 7.218001 38 H 6.779735 10.723986 12.708943 7.995701 8.686171 39 H 7.114694 9.685015 9.807747 5.782458 7.295949 40 H 4.911852 7.314522 8.017629 3.610610 5.475739 41 H 6.580306 4.508644 2.587506 2.250825 3.716774 42 H 8.852540 4.506166 2.581159 5.977735 6.078069 43 H 7.320493 2.551363 4.504916 5.751489 5.429493 44 H 4.196398 2.288922 6.091377 3.354744 2.078627 45 H 3.532770 3.809099 6.748720 2.735424 2.036501 46 H 4.195064 4.648375 5.508122 2.566138 5.113194 47 H 3.445450 4.404587 6.596187 3.910431 5.940469 48 H 4.595101 3.503788 4.897245 3.318817 5.240271 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344784 6.324199 0.000000 9 N 8.968246 11.003367 7.624361 0.000000 10 C 1.317314 1.359068 5.620615 9.679101 0.000000 11 C 2.204089 1.315250 5.585576 11.138895 2.084753 12 C 2.426144 3.595909 3.325408 9.942558 3.463159 13 C 3.289146 4.355558 2.954960 9.974283 4.253913 14 C 4.588737 5.855035 2.475424 10.038938 5.689413 15 C 5.697828 6.848644 3.184110 10.375530 6.709021 16 C 4.671099 6.386697 1.298710 8.881526 5.931561 17 C 5.980563 8.012530 2.301880 7.754400 7.296116 18 C 5.149494 7.279617 1.380734 6.857944 6.443156 19 C 8.042799 10.145029 6.484583 1.156607 8.844327 20 C 5.487786 7.721764 2.463365 5.385443 6.688081 21 C 6.400091 8.657638 3.727745 4.825811 7.561212 22 C 7.096781 9.339884 4.870744 3.504416 8.138513 23 C 6.994396 9.175279 5.082226 2.591311 7.925665 24 C 6.163439 8.291206 4.244900 3.508570 7.088966 25 C 5.354228 7.522180 2.866255 4.830110 6.426200 26 C 4.035290 4.310322 4.421670 11.323118 4.634801 27 C 4.397660 4.343964 5.201150 11.523711 4.720543 28 C 5.483270 4.918320 6.549588 12.845059 5.573962 29 C 6.178837 5.427167 7.207821 13.912017 6.274925 30 C 5.927117 5.396161 6.671580 13.755420 6.210117 31 C 4.923219 4.860911 5.338261 12.523477 5.441554 32 H 2.097042 2.149640 6.231653 9.335338 1.080478 33 H 3.231912 2.144166 6.090722 12.101436 3.144948 34 H 3.097215 4.825694 1.979821 8.131792 4.188751 35 H 5.088356 6.133279 3.314780 10.929826 6.140255 36 H 6.853202 8.915525 3.342690 7.703656 8.157457 37 H 6.793217 9.019248 4.065613 5.629773 7.990176 38 H 7.934117 10.162817 5.829621 3.481333 8.947544 39 H 6.406956 8.399697 4.884745 3.489238 7.195449 40 H 4.939693 6.988070 2.515526 5.645368 5.981509 41 H 4.172810 4.360060 4.963714 10.738542 4.484730 42 H 7.122582 6.145866 8.282869 14.917293 7.095976 43 H 6.721941 6.096932 7.418534 14.650047 6.992093 44 H 3.258198 3.982600 4.047703 10.873847 4.127588 45 H 2.496575 4.184042 2.706036 9.111422 3.733003 46 H 5.558096 6.819841 3.003962 9.655295 6.540035 47 H 6.597056 7.853253 3.483012 10.561985 7.675525 48 H 6.056592 6.863738 4.187430 11.335452 6.923909 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334503 1.550799 0.000000 14 C 4.770537 2.548943 1.561376 0.000000 15 C 5.833722 3.914756 2.551586 1.533542 0.000000 16 C 5.428572 2.964198 2.519225 1.504763 2.480713 17 C 7.208596 4.782168 4.815570 3.914735 4.671668 18 C 6.614033 4.348075 4.261782 3.671085 4.357333 19 C 10.191543 8.873445 8.896768 8.913709 9.279569 20 C 7.281320 5.302248 5.264783 4.932396 5.493781 21 C 8.277391 6.342764 6.506336 6.140928 6.780672 22 C 9.124469 7.407563 7.565820 7.335732 7.895862 23 C 9.087028 7.585164 7.594550 7.532244 7.944904 24 C 8.185662 6.738295 6.562721 6.588090 6.884519 25 C 7.236361 5.551600 5.312934 5.228982 5.574964 26 C 3.240403 2.506113 1.523123 2.533787 3.003023 27 C 3.588893 3.563015 2.532739 3.624579 3.675312 28 C 4.245987 4.693985 3.802757 4.770293 4.680460 29 C 4.593824 5.048856 4.341790 5.120548 5.127303 30 C 4.321008 4.365815 3.838949 4.415234 4.667880 31 C 3.654603 3.092134 2.552575 3.115196 3.633712 32 H 3.127005 4.448755 5.181250 6.588320 7.550787 33 H 1.080610 2.864674 3.525266 4.844740 5.852339 34 H 4.228362 2.612877 1.929931 2.537003 3.130291 35 H 4.925143 2.758457 2.164594 1.092145 2.157139 36 H 8.140418 5.745112 5.875937 4.952003 5.670005 37 H 8.551664 6.507023 6.800601 6.305905 7.054925 38 H 9.971368 8.272063 8.529090 8.267971 8.875485 39 H 8.405920 7.187908 6.900353 7.063034 7.226899 40 H 6.670995 5.059715 4.591095 4.600677 4.800011 41 H 3.845448 3.805530 2.729191 3.872211 3.824276 42 H 5.420320 6.093607 5.424309 6.172687 6.096014 43 H 4.995640 5.041192 4.682364 5.083114 5.380572 44 H 2.757671 1.090408 2.183197 2.830082 4.241096 45 H 3.311295 1.089472 2.177590 2.737740 4.172819 46 H 5.962915 4.191639 2.756436 2.160424 1.090823 47 H 6.804442 4.716025 3.505986 2.174096 1.092176 48 H 5.817933 4.242222 2.819481 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363743 0.000000 19 C 7.734144 6.611645 5.701357 0.000000 20 C 3.594663 2.534809 1.472624 4.228847 0.000000 21 C 4.717835 3.031809 2.501268 3.717830 1.398058 22 C 5.971166 4.407062 3.771528 2.452555 2.418331 23 C 6.316182 5.201799 4.266669 1.434707 2.794144 24 C 5.532166 4.934316 3.760149 2.454302 2.417466 25 C 4.150514 3.753982 2.484057 3.720371 1.397432 26 C 3.861531 6.242019 5.752540 10.273637 6.754812 27 C 4.881604 7.248099 6.571910 10.538457 7.387214 28 C 6.132599 8.535314 7.922266 11.879584 8.767532 29 C 6.571720 8.977679 8.550294 12.907364 9.545171 30 C 5.856531 8.192233 7.943516 12.700858 9.071463 31 C 4.511842 6.830018 6.585490 11.448781 7.735053 32 H 6.708738 7.883355 6.941327 8.596906 6.968222 33 H 5.715852 7.639378 7.176462 11.125305 7.994704 34 H 2.505677 4.245243 3.222520 7.079036 3.802278 35 H 2.120437 4.264702 4.329255 9.791341 5.697322 36 H 3.491108 1.079132 2.201897 6.600779 2.930566 37 H 4.823591 2.746427 2.724126 4.583339 2.156613 38 H 6.860744 5.074128 4.646181 2.668898 3.401941 39 H 6.173063 5.871996 4.629506 2.672214 3.400689 40 H 3.766196 4.018016 2.680113 4.594712 2.145605 41 H 4.912540 7.164010 6.314251 9.796410 6.944140 42 H 7.637146 10.045071 9.628272 13.928210 10.617634 43 H 6.489896 8.735794 8.628742 13.577598 9.831267 44 H 3.389182 5.145259 4.979000 9.790008 6.073071 45 H 2.551503 3.920298 3.492192 8.027711 4.407994 46 H 2.761965 4.796888 4.202266 8.596184 5.104619 47 H 2.690905 4.480881 4.406201 9.457252 5.600425 48 H 3.434352 5.704177 5.410991 10.255236 6.538570 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406330 1.397486 0.000000 24 C 2.780699 2.417882 1.396654 0.000000 25 C 2.407924 2.782532 2.407445 1.384415 0.000000 26 C 8.019421 9.055882 9.010492 7.906691 6.701306 27 C 8.710603 9.615778 9.373409 8.157555 7.076338 28 C 10.091464 10.999028 10.737181 9.503187 8.444367 29 C 10.829594 11.836185 11.702586 10.525983 9.386839 30 C 10.289398 11.394233 11.422276 10.340487 9.114426 31 C 8.930737 10.057795 10.142672 9.109409 7.852633 32 H 7.748500 8.151297 7.826890 7.044457 6.582913 33 H 9.020301 9.952646 9.971083 9.050991 8.020816 34 H 5.125630 6.001314 5.830371 4.707225 3.532703 35 H 6.794495 8.060667 8.386912 7.530286 6.158575 36 H 2.929817 4.248295 5.263257 5.269912 4.273328 37 H 1.084300 2.132834 3.384504 3.864728 3.394566 38 H 2.146708 1.083868 2.151700 3.398588 3.866357 39 H 3.864562 3.398808 2.151046 1.083880 2.146605 40 H 3.387749 3.865443 3.390616 2.142933 1.082932 41 H 8.287170 9.077890 8.702677 7.433009 6.453047 42 H 11.907886 12.903885 12.743005 11.547186 10.429439 43 H 10.999876 12.156935 12.270445 11.237318 9.979041 44 H 7.031607 8.173742 8.474203 7.697791 6.475994 45 H 5.349067 6.434972 6.719201 5.995945 4.816106 46 H 6.457731 7.444886 7.324616 6.168873 4.938861 47 H 6.796278 7.952864 8.107302 7.141761 5.829104 48 H 7.839950 8.942198 8.942981 7.832079 6.550498 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380334 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611084 5.565230 6.393839 7.183361 7.219587 33 H 3.042775 3.466359 3.851914 3.895596 3.512720 34 H 3.200699 3.615454 4.999271 5.878892 5.635982 35 H 2.748390 4.026711 4.977717 5.028597 4.074112 36 H 7.296494 8.323287 9.605070 10.016839 9.187260 37 H 8.320013 9.150087 10.514268 11.136914 10.472958 38 H 10.033020 10.637644 12.021230 12.827325 12.339095 39 H 8.129637 8.196835 9.492686 10.610107 10.565904 40 H 5.882788 6.142706 7.491847 8.486128 8.306155 41 H 2.144379 1.081200 2.145029 3.400278 3.866459 42 H 3.901650 3.398306 2.140400 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716117 3.950521 4.873486 4.922900 3.996108 45 H 3.453900 4.477312 5.691406 6.104948 5.400435 46 H 3.319532 3.663737 4.763766 5.475617 5.252257 47 H 4.012874 4.735687 5.661605 5.993377 5.440169 48 H 2.672649 3.195706 3.950230 4.277159 3.896929 31 32 33 34 35 31 C 0.000000 32 H 6.483926 0.000000 33 H 3.058031 4.158281 0.000000 34 H 4.434142 4.814092 4.817064 0.000000 35 H 2.805568 7.113615 4.799779 3.531284 0.000000 36 H 7.828608 8.693471 8.580083 5.281676 5.211902 37 H 9.094937 8.248301 9.230081 5.663459 6.806622 38 H 10.988975 8.918116 10.804202 7.026527 8.930650 39 H 9.408754 7.054821 9.294769 4.979342 8.067564 40 H 7.100177 6.208519 7.413968 2.736074 5.613548 41 H 3.363486 5.185964 4.004701 3.177903 4.516093 42 H 3.384171 7.961032 4.658015 6.930639 6.036837 43 H 2.129966 8.021350 4.066502 6.552393 4.538958 44 H 2.769757 5.161921 2.731059 3.613370 2.597059 45 H 4.082215 4.579206 3.808977 2.518536 3.043968 46 H 4.256882 7.273119 6.134731 2.689276 3.057134 47 H 4.448004 8.510527 6.798327 3.945985 2.525976 48 H 3.098752 7.810732 5.670008 3.788990 2.475717 36 37 38 39 40 36 H 0.000000 37 H 2.316698 0.000000 38 H 4.714116 2.460131 0.000000 39 H 6.282425 4.948541 4.291518 0.000000 40 H 4.739768 4.288342 4.949277 2.474888 0.000000 41 H 8.239560 8.838566 10.122324 7.367866 5.472373 42 H 11.080166 12.219790 13.899453 11.591232 9.509638 43 H 9.681036 11.097942 13.068784 11.517200 9.215169 44 H 6.043317 7.053014 8.983027 8.205647 6.031939 45 H 4.831167 5.465747 7.258936 6.560873 4.499875 46 H 5.806029 6.889779 8.470760 6.395698 4.056883 47 H 5.370626 6.979093 8.883898 7.560687 5.167539 48 H 6.700210 8.116090 9.932203 8.098420 5.710680 41 42 43 44 45 41 H 0.000000 42 H 4.279978 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441469 5.919381 4.469391 0.000000 45 H 4.560386 7.160306 6.041318 1.774006 0.000000 46 H 3.499737 6.436972 6.087582 4.752844 4.375521 47 H 4.900828 6.914263 6.022187 4.939787 4.826473 48 H 3.547595 5.178795 4.598588 4.434790 4.737028 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771026 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338058 0.0735402 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1360113992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0949048135 Hartrees. 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-44707.chk" B after Tr= 0.000010 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000425 -0.000000282 2 9 0.000000250 0.000000105 -0.000000461 3 9 0.000000488 0.000000187 -0.000000005 4 8 0.000000054 0.000000293 0.000000191 5 7 -0.000000214 -0.000000717 -0.000000012 6 7 -0.000000813 0.000000373 -0.000000405 7 7 -0.000000189 0.000000189 0.000000083 8 7 0.000000152 -0.000000430 0.000000235 9 7 -0.000000201 0.000000385 -0.000000188 10 6 -0.000000392 0.000000597 0.000000356 11 6 -0.000000055 0.000000273 0.000000459 12 6 0.000000180 -0.000000367 0.000000526 13 6 -0.000000161 0.000000239 -0.000000791 14 6 -0.000000202 0.000000178 -0.000000110 15 6 0.000000186 0.000000077 0.000000055 16 6 0.000000181 -0.000000590 -0.000000011 17 6 -0.000000662 -0.000000265 -0.000000299 18 6 0.000000143 -0.000000165 -0.000000500 19 6 -0.000000520 -0.000000164 0.000000342 20 6 0.000000206 -0.000000315 -0.000000094 21 6 0.000000038 -0.000000518 0.000000323 22 6 0.000000369 -0.000000283 -0.000000276 23 6 -0.000000403 0.000000427 -0.000000339 24 6 -0.000000316 -0.000000000 0.000000382 25 6 0.000000334 0.000000067 0.000000192 26 6 0.000000364 0.000000213 -0.000000483 27 6 0.000000132 0.000000521 0.000000173 28 6 0.000000385 0.000000234 0.000000494 29 6 0.000000008 0.000000062 -0.000000048 30 6 -0.000000159 -0.000000153 0.000000276 31 6 -0.000000001 0.000000267 -0.000000138 32 1 -0.000000194 0.000000318 0.000000409 33 1 -0.000000017 -0.000000052 0.000000316 34 1 0.000000209 -0.000000306 0.000000313 35 1 0.000000050 -0.000000062 -0.000000455 36 1 -0.000000075 -0.000000314 -0.000000199 37 1 -0.000000348 -0.000000128 -0.000000159 38 1 -0.000000265 -0.000000207 -0.000000148 39 1 -0.000000146 0.000000276 0.000000182 40 1 0.000000075 0.000000112 0.000000031 41 1 0.000000312 0.000000208 0.000000186 42 1 0.000000303 0.000000276 -0.000000047 43 1 0.000000169 -0.000000013 -0.000000081 44 1 -0.000000038 -0.000000061 -0.000000410 45 1 -0.000000448 -0.000000158 0.000000549 46 1 0.000000421 -0.000000102 0.000000118 47 1 0.000000448 -0.000000043 -0.000000262 48 1 0.000000354 -0.000000039 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000813 RMS 0.000000302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000768 RMS 0.000000210 Search for a local minimum. Step number 119 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 DE= 7.09D-11 DEPred=-1.96D-12 R=-3.61D+01 Trust test=-3.61D+01 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00171 0.00249 0.00262 0.00357 0.00546 Eigenvalues --- 0.00573 0.00866 0.00941 0.01305 0.01542 Eigenvalues --- 0.01653 0.01753 0.01899 0.01946 0.02055 Eigenvalues --- 0.02090 0.02115 0.02139 0.02173 0.02184 Eigenvalues --- 0.02203 0.02220 0.02242 0.02275 0.02305 Eigenvalues --- 0.02318 0.02355 0.02415 0.02555 0.02685 Eigenvalues --- 0.02875 0.03559 0.03960 0.04082 0.04624 Eigenvalues --- 0.04828 0.05077 0.05108 0.05267 0.05491 Eigenvalues --- 0.05539 0.05830 0.05960 0.06608 0.06925 Eigenvalues --- 0.07928 0.08125 0.08672 0.09485 0.11947 Eigenvalues --- 0.12978 0.13135 0.14458 0.14981 0.15117 Eigenvalues --- 0.15262 0.15553 0.15763 0.15803 0.15923 Eigenvalues --- 0.15931 0.15982 0.16056 0.16275 0.17629 Eigenvalues --- 0.18331 0.19133 0.19567 0.20347 0.20452 Eigenvalues --- 0.21573 0.21963 0.22395 0.22514 0.22959 Eigenvalues --- 0.23123 0.23491 0.23638 0.24117 0.24200 Eigenvalues --- 0.24953 0.25051 0.25698 0.26578 0.26650 Eigenvalues --- 0.27142 0.27927 0.29429 0.30311 0.31416 Eigenvalues --- 0.31776 0.32060 0.33276 0.33723 0.34380 Eigenvalues --- 0.34483 0.34611 0.34746 0.35457 0.35472 Eigenvalues --- 0.35527 0.35548 0.35653 0.35705 0.35880 Eigenvalues --- 0.35989 0.36391 0.36698 0.36797 0.37544 Eigenvalues --- 0.37990 0.38698 0.39778 0.41230 0.42045 Eigenvalues --- 0.42706 0.43133 0.43658 0.44422 0.45160 Eigenvalues --- 0.45650 0.46761 0.47333 0.47453 0.47806 Eigenvalues --- 0.48687 0.49210 0.49599 0.50100 0.51747 Eigenvalues --- 0.52139 0.54005 0.54376 0.55992 0.56983 Eigenvalues --- 0.62672 0.64834 1.29173 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-4.26396443D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71455309D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 -0.00000 0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 -0.00000 0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 0.00000 0.00000 0.00000 2.53436 R5 2.65095 0.00000 0.00000 0.00000 0.00000 2.65095 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55414 -0.00000 0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 -0.00000 0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 0.00000 0.00000 0.00000 0.00000 2.48936 R11 2.56827 -0.00000 0.00000 -0.00000 -0.00000 2.56827 R12 2.48546 -0.00000 0.00000 0.00000 0.00000 2.48546 R13 2.45421 0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 -0.00000 0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 -0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R18 2.93059 -0.00000 0.00000 -0.00000 -0.00000 2.93058 R19 2.06057 0.00000 0.00000 0.00000 0.00000 2.06057 R20 2.05880 0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95057 0.00000 0.00000 0.00000 0.00000 2.95057 R22 2.87828 0.00000 0.00000 0.00000 0.00000 2.87829 R23 2.89797 -0.00000 0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 0.00000 0.00000 0.00000 0.00000 2.84359 R25 2.06385 0.00000 0.00000 0.00000 0.00000 2.06386 R26 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 0.00000 0.00000 0.00000 0.00000 2.57710 R30 2.03926 0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78286 0.00000 0.00000 0.00000 0.00000 2.78286 R32 2.71120 -0.00000 0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 -0.00000 0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 0.00000 -0.00000 -0.00000 2.63929 R40 2.61617 -0.00000 0.00000 -0.00000 -0.00000 2.61617 R41 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R42 2.04644 -0.00000 0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 -0.00000 0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 0.00000 0.00000 0.00000 0.00000 2.63054 R45 2.61577 -0.00000 0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R51 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 0.00000 0.00000 0.00000 0.00000 1.55983 A2 1.87129 0.00000 0.00000 0.00000 0.00000 1.87129 A3 1.91139 -0.00000 0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 0.00000 0.00000 0.00000 0.00000 2.10248 A5 2.26616 -0.00000 0.00000 -0.00000 -0.00000 2.26616 A6 1.78736 0.00000 0.00000 0.00000 0.00000 1.78736 A7 1.78767 -0.00000 0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 0.00000 0.00000 0.00000 0.00000 1.96260 A9 2.00995 -0.00000 0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A11 2.14956 -0.00000 0.00000 0.00000 0.00000 2.14956 A12 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A13 2.14303 -0.00000 0.00000 -0.00000 -0.00000 2.14303 A14 2.21180 -0.00000 0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 -0.00000 0.00000 -0.00000 -0.00000 1.95291 A16 1.91093 0.00000 0.00000 -0.00000 -0.00000 1.91093 A17 1.85398 0.00000 0.00000 0.00000 0.00000 1.85398 A18 1.92480 -0.00000 0.00000 -0.00000 -0.00000 1.92479 A19 1.91805 0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.90135 -0.00000 0.00000 0.00000 0.00000 1.90135 A21 1.91807 0.00000 0.00000 -0.00000 -0.00000 1.91807 A22 1.92542 -0.00000 0.00000 -0.00000 -0.00000 1.92542 A23 1.86601 0.00000 0.00000 0.00000 0.00000 1.86601 A24 1.91940 0.00000 0.00000 -0.00000 -0.00000 1.91940 A25 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A26 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A27 1.93838 -0.00000 0.00000 -0.00000 -0.00000 1.93838 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88523 -0.00000 0.00000 0.00000 0.00000 1.88523 A30 1.91051 -0.00000 0.00000 -0.00001 -0.00001 1.91050 A31 1.90815 0.00000 0.00000 0.00000 0.00000 1.90815 A32 1.89247 0.00000 0.00000 0.00000 0.00000 1.89248 A33 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A34 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A35 1.93000 -0.00000 0.00000 0.00000 0.00000 1.93000 A36 1.90149 0.00000 0.00000 -0.00000 -0.00000 1.90149 A37 1.89358 0.00000 0.00000 0.00000 0.00000 1.89358 A38 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A39 1.98376 -0.00000 0.00000 -0.00000 -0.00000 1.98376 A40 2.13780 -0.00000 0.00000 0.00000 0.00000 2.13780 A41 2.16148 0.00000 0.00000 -0.00000 -0.00000 2.16148 A42 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A43 2.11514 0.00000 0.00000 0.00000 0.00000 2.11514 A44 2.23918 -0.00000 0.00000 -0.00000 -0.00000 2.23918 A45 1.98987 0.00000 0.00000 0.00000 0.00000 1.98988 A46 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A47 2.21023 0.00000 0.00000 0.00000 0.00000 2.21023 A48 2.11537 0.00000 0.00000 0.00000 0.00000 2.11537 A49 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A50 2.07588 -0.00000 0.00000 0.00000 0.00000 2.07588 A51 2.10804 -0.00000 0.00000 -0.00000 -0.00000 2.10804 A52 2.09622 0.00000 0.00000 -0.00000 -0.00000 2.09622 A53 2.07874 0.00000 0.00000 0.00000 0.00000 2.07874 A54 2.09142 -0.00000 0.00000 -0.00000 -0.00000 2.09142 A55 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A56 2.08960 0.00000 0.00000 -0.00000 -0.00000 2.08959 A57 2.09402 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A58 2.09750 -0.00000 0.00000 -0.00000 -0.00000 2.09750 A59 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A60 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A61 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A62 2.10055 -0.00000 0.00000 0.00000 0.00000 2.10055 A63 2.10640 -0.00000 0.00000 -0.00000 -0.00000 2.10640 A64 2.08099 0.00000 0.00000 -0.00000 -0.00000 2.08099 A65 2.09578 0.00000 0.00000 0.00000 0.00000 2.09578 A66 2.10508 -0.00000 0.00000 -0.00000 -0.00000 2.10508 A67 2.13234 0.00000 0.00000 0.00000 0.00000 2.13234 A68 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 A69 2.09118 0.00000 0.00000 0.00000 0.00000 2.09118 A70 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A71 2.10194 -0.00000 0.00000 0.00000 0.00000 2.10194 A72 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 A73 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A74 2.13734 -0.00000 0.00000 0.00000 0.00000 2.13734 A75 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 A76 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A77 2.12621 -0.00000 0.00000 0.00000 0.00000 2.12621 A78 2.07805 0.00000 0.00000 -0.00000 -0.00000 2.07805 A79 2.12719 -0.00000 0.00000 -0.00000 -0.00000 2.12719 A80 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A81 2.07980 0.00000 0.00000 0.00000 0.00000 2.07980 A82 2.05327 -0.00000 0.00000 -0.00000 -0.00000 2.05327 A83 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A84 3.13950 0.00000 0.00000 0.00000 0.00000 3.13950 A85 3.14454 -0.00000 0.00000 -0.00001 -0.00001 3.14453 D1 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D2 3.12333 -0.00000 0.00000 -0.00000 -0.00000 3.12333 D3 0.00786 0.00000 0.00000 -0.00000 -0.00000 0.00786 D4 -3.11157 -0.00000 0.00000 -0.00000 -0.00000 -3.11157 D5 1.15827 0.00000 0.00000 0.00001 0.00001 1.15828 D6 -0.96102 0.00000 0.00000 0.00001 0.00001 -0.96101 D7 -3.05788 -0.00000 0.00000 0.00001 0.00001 -3.05787 D8 0.00897 0.00000 0.00000 -0.00000 -0.00000 0.00897 D9 3.07334 0.00000 0.00000 0.00001 0.00001 3.07335 D10 -0.01112 0.00000 0.00000 0.00000 0.00000 -0.01111 D11 3.13155 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-0.00000 0.00162 D121 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D122 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D123 -0.00727 -0.00000 0.00000 0.00000 0.00000 -0.00727 D124 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 Item Value Threshold Converged? Maximum Force 0.000001 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=-3.740807D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003740 7.876326 6.631012 2 9 0 -2.037053 10.798947 2.859992 3 9 0 2.342089 9.517173 -0.057487 4 8 0 1.068441 8.394042 4.422441 5 7 0 1.132483 11.116153 5.112593 6 7 0 2.111617 10.809799 5.992506 7 7 0 2.806320 12.410057 4.556772 8 7 0 -0.505568 7.375448 6.475026 9 7 0 3.789954 4.382635 12.017802 10 6 0 3.088044 11.611753 5.619977 11 6 0 1.571630 12.064904 4.263019 12 6 0 -0.112553 10.386948 5.120478 13 6 0 -0.073893 9.166378 4.164605 14 6 0 -1.363294 8.304964 4.347108 15 6 0 -1.347182 7.085083 3.417925 16 6 0 -1.492518 7.846377 5.774453 17 6 0 -2.215678 7.206282 8.006548 18 6 0 -0.890181 7.013007 7.750618 19 6 0 3.003297 4.831826 11.298679 20 6 0 0.112423 6.461164 8.677373 21 6 0 -0.129328 6.399358 10.052983 22 6 0 0.812312 5.864610 10.914023 23 6 0 2.024286 5.386481 10.408578 24 6 0 2.280224 5.453548 9.037213 25 6 0 1.330383 5.986960 8.182884 26 6 0 0.038762 9.658136 2.727460 27 6 0 1.155008 9.346418 1.957310 28 6 0 1.257134 9.832213 0.665179 29 6 0 0.283175 10.631459 0.093097 30 6 0 -0.835669 10.950805 0.852045 31 6 0 -0.934602 10.461773 2.140556 32 1 0 4.037276 11.627646 6.135865 33 1 0 0.962299 12.462253 3.463928 34 1 0 0.964567 8.014205 5.312970 35 1 0 -2.224909 8.931410 4.106346 36 1 0 -2.763557 6.975168 8.907070 37 1 0 -1.054935 6.790243 10.460618 38 1 0 0.620366 5.822065 11.979910 39 1 0 3.222363 5.085639 8.647582 40 1 0 1.524213 6.036166 7.118577 41 1 0 1.941993 8.734722 2.376210 42 1 0 0.407211 10.991419 -0.920756 43 1 0 -1.632937 11.572192 0.462446 44 1 0 -0.928073 11.056577 4.845678 45 1 0 -0.261682 10.050304 6.145847 46 1 0 -0.449558 6.493837 3.603918 47 1 0 -2.225785 6.459111 3.588408 48 1 0 -1.344534 7.399023 2.372581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867934 0.000000 3 F 8.718158 5.415858 0.000000 4 O 4.661382 4.227163 4.790966 0.000000 5 N 5.469042 3.901383 5.545233 2.808968 0.000000 6 N 5.931259 5.198483 6.190834 3.064181 1.351593 7 N 7.655977 5.378940 5.465865 4.377973 2.187431 8 N 2.552660 5.209055 7.441093 2.779954 4.304917 9 N 9.347602 12.609066 13.201227 9.010412 10.004215 10 C 7.217024 5.877481 6.097321 3.983284 2.080211 11 C 6.639697 4.073539 5.074576 3.708617 1.347127 12 C 4.116296 2.997204 5.795955 2.419437 1.442886 13 C 4.041212 2.867280 4.877099 1.402822 2.481058 14 C 2.844470 2.980841 5.882157 2.434532 3.836359 15 C 3.700564 3.818376 5.621768 2.925348 5.026944 16 C 1.737349 4.184288 7.176858 2.947268 4.245012 17 C 1.721075 6.279027 9.546838 5.004202 5.905274 18 C 2.542827 6.290220 8.813905 4.101247 5.280735 19 C 8.193936 11.498830 12.302527 7.982211 9.014453 20 C 3.987575 7.568258 9.518844 4.770161 5.951228 21 C 4.706758 8.644936 10.865095 6.092325 6.946062 22 C 6.078934 9.865798 11.664282 6.971676 7.831846 23 C 6.763903 10.137574 11.256204 6.767045 7.853147 24 C 6.291259 9.239601 9.961449 5.604556 6.984630 25 C 4.976207 7.926413 9.021622 4.472537 5.981177 26 C 5.260169 2.372345 3.616783 2.351836 3.001816 27 C 6.426496 3.621316 2.344723 2.644123 3.617773 28 C 7.587602 4.074733 1.341128 4.027525 4.630716 29 C 7.819137 3.614861 2.345940 4.936182 5.113863 30 C 6.895608 2.344832 3.602873 4.786481 4.696087 31 C 5.579433 1.358924 4.057137 3.673512 3.678866 32 H 7.993339 6.950939 6.759096 4.712324 3.121943 33 H 6.840366 3.482446 4.793504 4.180951 2.135191 34 H 4.183743 4.773008 5.744414 0.973709 3.112945 35 H 2.844946 2.253083 6.207906 3.351841 4.130099 36 H 2.459719 7.191401 10.625098 6.067068 6.835565 37 H 4.432076 8.648917 11.384483 6.598521 7.218010 38 H 6.779738 10.723998 12.708937 7.995697 8.686178 39 H 7.114693 9.685016 9.807732 5.782450 7.295948 40 H 4.911850 7.314523 8.017620 3.610604 5.475737 41 H 6.580308 4.508644 2.587506 2.250825 3.716761 42 H 8.852547 4.506165 2.581160 5.977737 6.078065 43 H 7.320501 2.551362 4.504916 5.751490 5.429492 44 H 4.196404 2.288920 6.091367 3.354742 2.078626 45 H 3.532767 3.809101 6.748719 2.735427 2.036504 46 H 4.195047 4.648391 5.508152 2.566141 5.113195 47 H 3.445454 4.404587 6.596193 3.910434 5.940467 48 H 4.595108 3.503803 4.897242 3.318801 5.240261 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344796 6.324207 0.000000 9 N 8.968246 11.003363 7.624356 0.000000 10 C 1.317315 1.359067 5.620626 9.679100 0.000000 11 C 2.204087 1.315250 5.585581 11.138890 2.084753 12 C 2.426144 3.595909 3.325416 9.942555 3.463159 13 C 3.289150 4.355557 2.954964 9.974277 4.253917 14 C 4.588741 5.855035 2.475425 10.038933 5.689416 15 C 5.697830 6.848642 3.184100 10.375513 6.709024 16 C 4.671104 6.386700 1.298710 8.881522 5.931565 17 C 5.980567 8.012534 2.301880 7.754402 7.296120 18 C 5.149503 7.279624 1.380734 6.857943 6.443165 19 C 8.042805 10.145033 6.484579 1.156607 8.844334 20 C 5.487797 7.721773 2.463364 5.385441 6.688091 21 C 6.400101 8.657648 3.727746 4.825811 7.561222 22 C 7.096789 9.339892 4.870742 3.504416 8.138521 23 C 6.994404 9.175284 5.082222 2.591311 7.925672 24 C 6.163448 8.291210 4.244896 3.508567 7.088975 25 C 5.354237 7.522184 2.866251 4.830108 6.426208 26 C 4.035292 4.310317 4.421675 11.323109 4.634803 27 C 4.397658 4.343952 5.201153 11.523696 4.720540 28 C 5.483269 4.918308 6.549591 12.845043 5.573959 29 C 6.178838 5.427160 7.207825 13.912005 6.274924 30 C 5.927118 5.396156 6.671586 13.755412 6.210117 31 C 4.923220 4.860906 5.338268 12.523471 5.441554 32 H 2.097042 2.149640 6.231665 9.335338 1.080478 33 H 3.231910 2.144166 6.090724 12.101430 3.144947 34 H 3.097231 4.825703 1.979818 8.131782 4.188766 35 H 5.088360 6.133281 3.314784 10.929824 6.140259 36 H 6.853204 8.915529 3.342690 7.703660 8.157459 37 H 6.793225 9.019257 4.065613 5.629774 7.990184 38 H 7.934124 10.162825 5.829620 3.481333 8.947551 39 H 6.406964 8.399698 4.884741 3.489234 7.195457 40 H 4.939702 6.988071 2.515521 5.645365 5.981516 41 H 4.172807 4.360046 4.963716 10.738525 4.484726 42 H 7.122582 6.145857 8.282873 14.917279 7.095975 43 H 6.721942 6.096928 7.418540 14.650042 6.992092 44 H 3.258195 3.982596 4.047715 10.873851 4.127585 45 H 2.496577 4.184046 2.706047 9.111425 3.733005 46 H 5.558102 6.819849 3.003937 9.655261 6.540045 47 H 6.597062 7.853252 3.483013 10.561985 7.675530 48 H 6.056586 6.863726 4.187418 11.335424 6.923902 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334499 1.550799 0.000000 14 C 4.770534 2.548942 1.561376 0.000000 15 C 5.833718 3.914754 2.551585 1.533542 0.000000 16 C 5.428573 2.964200 2.519228 1.504764 2.480708 17 C 7.208600 4.782172 4.815573 3.914737 4.671662 18 C 6.614039 4.348082 4.261786 3.671085 4.357324 19 C 10.191545 8.873447 8.896765 8.913705 9.279553 20 C 7.281326 5.302254 5.264786 4.932397 5.493771 21 C 8.277400 6.342772 6.506340 6.140930 6.780663 22 C 9.124475 7.407569 7.565822 7.335732 7.895850 23 C 9.087030 7.585166 7.594548 7.532241 7.944890 24 C 8.185662 6.738296 6.562719 6.588087 6.884503 25 C 7.236362 5.551602 5.312932 5.228979 5.574950 26 C 3.240394 2.506111 1.523123 2.533790 3.003029 27 C 3.588876 3.563011 2.532739 3.624584 3.675322 28 C 4.245971 4.693982 3.802757 4.770297 4.680470 29 C 4.593814 5.048856 4.341790 5.120551 5.127312 30 C 4.321001 4.365816 3.838950 4.415238 4.667889 31 C 3.654596 3.092135 2.552576 3.115201 3.633721 32 H 3.127004 4.448756 5.181256 6.588325 7.550792 33 H 1.080609 2.864673 3.525256 4.844732 5.852330 34 H 4.228366 2.612881 1.929933 2.536999 3.130279 35 H 4.925143 2.758459 2.164595 1.092145 2.157139 36 H 8.140422 5.745115 5.875940 4.952005 5.670001 37 H 8.551673 6.507032 6.800605 6.305907 7.054917 38 H 9.971376 8.272070 8.529092 8.267972 8.875474 39 H 8.405918 7.187907 6.900349 7.063029 7.226883 40 H 6.670992 5.059714 4.591091 4.600672 4.799996 41 H 3.845430 3.805524 2.729191 3.872215 3.824285 42 H 5.420310 6.093606 5.424309 6.172691 6.096024 43 H 4.995635 5.041193 4.682365 5.083118 5.380582 44 H 2.757667 1.090408 2.183194 2.830081 4.241096 45 H 3.311297 1.089473 2.177592 2.737740 4.172817 46 H 5.962919 4.191639 2.756442 2.160423 1.090824 47 H 6.804437 4.716024 3.505985 2.174095 1.092176 48 H 5.817921 4.242217 2.819472 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611646 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228846 0.000000 21 C 4.717836 3.031812 2.501270 3.717829 1.398058 22 C 5.971166 4.407064 3.771529 2.452553 2.418330 23 C 6.316179 5.201800 4.266668 1.434707 2.794143 24 C 5.532163 4.934317 3.760148 2.454302 2.417465 25 C 4.150512 3.753983 2.484056 3.720370 1.397432 26 C 3.861535 6.242024 5.752544 10.273633 6.754815 27 C 4.881608 7.248103 6.571912 10.538448 7.387214 28 C 6.132603 8.535317 7.922268 11.879574 8.767531 29 C 6.571725 8.977684 8.550297 12.907357 9.545172 30 C 5.856536 8.192240 7.943521 12.700855 9.071467 31 C 4.511848 6.830025 6.585496 11.448780 7.735058 32 H 6.708743 7.883359 6.941337 8.596914 6.968234 33 H 5.715851 7.639382 7.176466 11.125304 7.994709 34 H 2.505673 4.245239 3.222517 7.079030 3.802275 35 H 2.120441 4.264707 4.329259 9.791342 5.697326 36 H 3.491108 1.079132 2.201897 6.600781 2.930567 37 H 4.823592 2.746429 2.724127 4.583338 2.156613 38 H 6.860745 5.074131 4.646182 2.668896 3.401941 39 H 6.173059 5.871996 4.629505 2.672213 3.400688 40 H 3.766192 4.018016 2.680111 4.594712 2.145605 41 H 4.912543 7.164012 6.314252 9.796398 6.944138 42 H 7.637151 10.045076 9.628276 13.928202 10.617636 43 H 6.489902 8.735802 8.628749 13.577597 9.831273 44 H 3.389189 5.145270 4.979013 9.790016 6.073084 45 H 2.551506 3.920302 3.492201 8.027719 4.408005 46 H 2.761947 4.796864 4.202238 8.596152 5.104589 47 H 2.690906 4.480884 4.406203 9.457252 5.600427 48 H 3.434349 5.704176 5.410982 10.255211 6.538555 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417882 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019425 9.055884 9.010489 7.906687 6.701304 27 C 8.710603 9.615775 9.373402 8.157548 7.076333 28 C 10.091464 10.999025 10.737173 9.503178 8.444361 29 C 10.829597 11.836185 11.702581 10.525977 9.386835 30 C 10.289405 11.394236 11.422275 10.340484 9.114425 31 C 8.930744 10.057800 10.142672 9.109408 7.852633 32 H 7.748509 8.151305 7.826899 7.044469 6.582924 33 H 9.020309 9.952652 9.971084 9.050988 8.020813 34 H 5.125628 6.001311 5.830365 4.707219 3.532697 35 H 6.794501 8.060672 8.386913 7.530286 6.158575 36 H 2.929819 4.248298 5.263259 5.269914 4.273330 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146708 1.083867 2.151699 3.398587 3.866357 39 H 3.864562 3.398808 2.151046 1.083880 2.146605 40 H 3.387750 3.865442 3.390615 2.142933 1.082932 41 H 8.287167 9.077884 8.702667 7.432999 6.453040 42 H 11.907890 12.903885 12.743000 11.547179 10.429435 43 H 10.999884 12.156940 12.270446 11.237316 9.979040 44 H 7.031622 8.173755 8.474212 7.697797 6.476001 45 H 5.349078 6.434982 6.719209 5.995953 4.816114 46 H 6.457702 7.444855 7.324584 6.168841 4.938830 47 H 6.796281 7.952867 8.107302 7.141761 5.829105 48 H 7.839938 8.942183 8.942959 7.832054 6.550475 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380334 1.389171 0.000000 31 C 1.392022 2.375724 2.716024 2.388276 1.381738 32 H 5.611088 5.565230 6.393839 7.183363 7.219589 33 H 3.042757 3.466332 3.851887 3.895577 3.512705 34 H 3.200701 3.615455 4.999272 5.878894 5.635984 35 H 2.748393 4.026714 4.977721 5.028600 4.074116 36 H 7.296499 8.323290 9.605074 10.016844 9.187267 37 H 8.320019 9.150089 10.514270 11.136919 10.472966 38 H 10.033022 10.637642 12.021227 12.827326 12.339100 39 H 8.129631 8.196825 9.492674 10.610097 10.565898 40 H 5.882784 6.142700 7.491839 8.486122 8.306151 41 H 2.144379 1.081200 2.145028 3.400278 3.866459 42 H 3.901650 3.398307 2.140400 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166306 1.083303 44 H 2.716110 3.950511 4.873476 4.922893 3.996102 45 H 3.453901 4.477311 5.691405 6.104948 5.400436 46 H 3.319552 3.663765 4.763796 5.475645 5.252281 47 H 4.012875 4.735693 5.661609 5.993377 5.440167 48 H 2.672646 3.195702 3.950230 4.277164 3.896938 31 32 33 34 35 31 C 0.000000 32 H 6.483928 0.000000 33 H 3.058016 4.158281 0.000000 34 H 4.434145 4.814110 4.817062 0.000000 35 H 2.805572 7.113620 4.799775 3.531283 0.000000 36 H 7.828615 8.693472 8.580087 5.281672 5.211907 37 H 9.094946 8.248307 9.230091 5.663457 6.806629 38 H 10.988981 8.918123 10.804210 7.026524 8.930656 39 H 9.408750 7.054833 9.294761 4.979335 8.067562 40 H 7.100174 6.208531 7.413959 2.736066 5.613545 41 H 3.363486 5.185965 4.004674 3.177903 4.516097 42 H 3.384171 7.961033 4.657996 6.930641 6.036840 43 H 2.129966 8.021351 4.066491 6.552395 4.538961 44 H 2.769751 5.161918 2.731055 3.613374 2.597061 45 H 4.082216 4.579208 3.808978 2.518545 3.043969 46 H 4.256902 7.273131 6.134731 2.689262 3.057134 47 H 4.448003 8.510536 6.798314 3.945982 2.525970 48 H 3.098761 7.810726 5.669992 3.788969 2.475724 36 37 38 39 40 36 H 0.000000 37 H 2.316699 0.000000 38 H 4.714120 2.460132 0.000000 39 H 6.282427 4.948540 4.291517 0.000000 40 H 4.739769 4.288342 4.949277 2.474888 0.000000 41 H 8.239561 8.838565 10.122318 7.367854 5.472366 42 H 11.080172 12.219796 13.899454 11.591221 9.509631 43 H 9.681044 11.097953 13.068791 11.517194 9.215165 44 H 6.043328 7.053031 8.983042 8.205650 6.031940 45 H 4.831169 5.465756 7.258946 6.560880 4.499881 46 H 5.806005 6.889751 8.470729 6.395668 4.056853 47 H 5.370631 6.979097 8.883901 7.560686 5.167539 48 H 6.700211 8.116084 9.932190 8.098391 5.710654 41 42 43 44 45 41 H 0.000000 42 H 4.279978 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441459 5.919373 4.469386 0.000000 45 H 4.560384 7.160306 6.041319 1.774008 0.000000 46 H 3.499764 6.437000 6.087605 4.752846 4.375518 47 H 4.900837 6.914264 6.022185 4.939785 4.826474 48 H 3.547585 5.178802 4.598601 4.434788 4.737023 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338055 0.0735402 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1359639716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0948573740 Hartrees. 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-44707.chk" B after Tr= -0.000006 0.000004 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000211 -0.000000386 -0.000000288 2 9 0.000000196 -0.000000209 -0.000000206 3 9 0.000000379 0.000000308 0.000000146 4 8 -0.000000010 0.000000171 -0.000000111 5 7 -0.000000509 0.000000472 -0.000000217 6 7 0.000000241 -0.000000246 0.000000448 7 7 -0.000000675 0.000000239 0.000000316 8 7 0.000000110 -0.000000023 -0.000000256 9 7 -0.000000172 -0.000000161 0.000000328 10 6 -0.000000407 0.000000267 0.000000323 11 6 0.000000037 0.000000144 0.000000072 12 6 -0.000000431 0.000000195 0.000000014 13 6 0.000000062 -0.000000115 0.000000009 14 6 0.000000193 -0.000000405 -0.000000063 15 6 0.000000312 0.000000006 -0.000000175 16 6 0.000000074 0.000000099 -0.000000266 17 6 0.000000048 -0.000000385 -0.000000264 18 6 -0.000000173 -0.000000167 0.000000053 19 6 -0.000000010 0.000000469 -0.000000093 20 6 -0.000000006 -0.000000079 -0.000000006 21 6 -0.000000076 -0.000000143 -0.000000213 22 6 -0.000000165 -0.000000143 -0.000000149 23 6 -0.000000261 -0.000000092 0.000000022 24 6 -0.000000095 0.000000076 0.000000140 25 6 -0.000000034 -0.000000062 0.000000196 26 6 0.000000027 0.000000152 -0.000000024 27 6 0.000000148 0.000000053 0.000000089 28 6 0.000000500 0.000000135 -0.000000035 29 6 0.000000233 0.000000305 -0.000000024 30 6 0.000000038 0.000000066 0.000000009 31 6 -0.000000186 0.000000016 0.000000078 32 1 -0.000000223 0.000000266 0.000000418 33 1 -0.000000125 0.000000073 0.000000318 34 1 0.000000089 -0.000000012 0.000000140 35 1 0.000000109 -0.000000073 -0.000000213 36 1 -0.000000169 -0.000000323 -0.000000281 37 1 -0.000000326 -0.000000277 -0.000000165 38 1 -0.000000303 -0.000000170 -0.000000024 39 1 0.000000057 0.000000153 0.000000120 40 1 0.000000101 0.000000049 -0.000000054 41 1 0.000000335 0.000000148 0.000000198 42 1 0.000000283 0.000000179 0.000000028 43 1 0.000000144 -0.000000058 -0.000000065 44 1 0.000000012 -0.000000258 0.000000103 45 1 -0.000000209 -0.000000057 0.000000178 46 1 0.000000346 -0.000000019 -0.000000152 47 1 0.000000382 -0.000000132 -0.000000222 48 1 0.000000320 -0.000000049 -0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000675 RMS 0.000000218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000501 RMS 0.000000096 Search for a local minimum. Step number 120 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 DE= -6.05D-11 DEPred=-3.74D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00154 0.00208 0.00321 0.00383 0.00649 Eigenvalues --- 0.00767 0.00847 0.01218 0.01230 0.01485 Eigenvalues --- 0.01634 0.01751 0.01922 0.01961 0.02048 Eigenvalues --- 0.02068 0.02138 0.02154 0.02168 0.02188 Eigenvalues --- 0.02211 0.02219 0.02247 0.02273 0.02297 Eigenvalues --- 0.02325 0.02375 0.02460 0.02530 0.02783 Eigenvalues --- 0.02849 0.03631 0.03699 0.04450 0.04646 Eigenvalues --- 0.04912 0.05098 0.05205 0.05456 0.05511 Eigenvalues --- 0.05705 0.06067 0.06140 0.06523 0.06970 Eigenvalues --- 0.07559 0.08324 0.08978 0.09374 0.11874 Eigenvalues --- 0.12678 0.13377 0.14587 0.14976 0.15008 Eigenvalues --- 0.15213 0.15545 0.15770 0.15851 0.15927 Eigenvalues --- 0.15980 0.16005 0.16056 0.16471 0.18035 Eigenvalues --- 0.18467 0.19248 0.19539 0.20006 0.21175 Eigenvalues --- 0.21465 0.21988 0.22381 0.22503 0.22964 Eigenvalues --- 0.23112 0.23536 0.23798 0.24131 0.24724 Eigenvalues --- 0.24923 0.25078 0.25590 0.26499 0.26914 Eigenvalues --- 0.27642 0.28209 0.29855 0.30646 0.31163 Eigenvalues --- 0.32090 0.32490 0.33600 0.33806 0.34445 Eigenvalues --- 0.34550 0.34804 0.35109 0.35366 0.35484 Eigenvalues --- 0.35516 0.35580 0.35716 0.35857 0.35929 Eigenvalues --- 0.36222 0.36391 0.36712 0.36878 0.37581 Eigenvalues --- 0.38315 0.38639 0.39259 0.41186 0.41437 Eigenvalues --- 0.42416 0.42975 0.43515 0.44189 0.45131 Eigenvalues --- 0.45558 0.46099 0.46996 0.47312 0.47886 Eigenvalues --- 0.48478 0.49028 0.49375 0.50666 0.51281 Eigenvalues --- 0.51919 0.54187 0.54891 0.56030 0.57262 Eigenvalues --- 0.62815 0.65146 1.29344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.03446763D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53512528D-03 Quartic linear search produced a step of -0.08942. Iteration 1 RMS(Cart)= 0.00001289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.25236 -0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 -0.00000 0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 -0.00000 0.00000 0.00000 2.53436 R5 2.65095 -0.00000 -0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 0.00000 -0.00000 0.00000 0.00000 1.84004 R7 2.55414 0.00000 0.00000 0.00000 0.00000 2.55414 R8 2.54570 -0.00000 -0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 0.00000 0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 -0.00000 -0.00000 -0.00000 -0.00000 2.48936 R11 2.56827 0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 -0.00000 -0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 0.00000 -0.00000 -0.00000 -0.00000 2.45421 R14 2.60921 0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 0.00000 -0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R18 2.93058 0.00000 0.00000 0.00000 0.00000 2.93059 R19 2.06057 -0.00000 -0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 0.00000 -0.00000 0.00000 0.00000 2.05881 R21 2.95057 -0.00000 -0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 0.00000 -0.00000 0.00000 0.00000 2.87829 R23 2.89797 -0.00000 0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 -0.00000 -0.00000 -0.00000 -0.00000 2.84359 R25 2.06386 0.00000 -0.00000 0.00000 0.00000 2.06386 R26 2.06136 0.00000 -0.00000 0.00000 -0.00000 2.06136 R27 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 0.00000 0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 -0.00000 -0.00000 0.00000 -0.00000 2.57710 R30 2.03926 0.00000 -0.00000 0.00000 0.00000 2.03926 R31 2.78286 0.00000 -0.00000 0.00000 0.00000 2.78286 R32 2.71120 0.00000 0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 -0.00000 -0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 -0.00000 0.00000 0.00000 0.00000 2.64076 R35 2.61441 -0.00000 0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 0.00000 -0.00000 0.00000 0.00000 2.04903 R37 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63929 -0.00000 0.00000 -0.00000 -0.00000 2.63929 R40 2.61617 -0.00000 0.00000 -0.00000 -0.00000 2.61617 R41 2.04824 0.00000 0.00000 -0.00000 0.00000 2.04824 R42 2.04644 0.00000 0.00000 0.00000 0.00000 2.04645 R43 2.62958 0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63054 0.00000 -0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R46 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R47 2.61484 0.00000 -0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 0.00000 0.00000 0.00000 2.62515 R49 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R50 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 -0.00000 -0.00000 -0.00000 -0.00000 1.55983 A2 1.87129 0.00000 -0.00000 0.00000 0.00000 1.87129 A3 1.91139 0.00000 0.00000 0.00000 0.00000 1.91139 A4 2.10248 -0.00000 -0.00000 -0.00000 -0.00000 2.10248 A5 2.26616 0.00000 0.00000 0.00000 0.00000 2.26616 A6 1.78736 -0.00000 -0.00000 -0.00000 -0.00000 1.78736 A7 1.78766 0.00000 0.00000 0.00000 0.00000 1.78767 A8 1.96260 -0.00000 -0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 0.00000 0.00000 0.00000 0.00000 2.00995 A10 2.12365 -0.00000 -0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 0.00000 -0.00000 0.00000 0.00000 2.14956 A12 1.92835 0.00000 -0.00000 0.00000 -0.00000 1.92835 A13 2.14303 -0.00000 0.00000 -0.00000 -0.00000 2.14303 A14 2.21180 0.00000 0.00000 0.00000 0.00000 2.21180 A15 1.95291 -0.00000 0.00000 -0.00000 -0.00000 1.95291 A16 1.91093 0.00000 0.00000 -0.00000 -0.00000 1.91093 A17 1.85398 0.00000 -0.00000 0.00000 -0.00000 1.85398 A18 1.92479 0.00000 0.00000 0.00000 0.00000 1.92479 A19 1.91805 -0.00000 -0.00000 0.00000 0.00000 1.91806 A20 1.90135 -0.00000 -0.00000 -0.00000 -0.00000 1.90135 A21 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.016379D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003733 7.876351 6.631015 2 9 0 -2.037054 10.798944 2.859993 3 9 0 2.342079 9.517166 -0.057499 4 8 0 1.068449 8.394052 4.422438 5 7 0 1.132484 11.116159 5.112595 6 7 0 2.111619 10.809803 5.992510 7 7 0 2.806317 12.410071 4.556782 8 7 0 -0.505565 7.375448 6.475024 9 7 0 3.789941 4.382611 12.017801 10 6 0 3.088042 11.611763 5.619985 11 6 0 1.571628 12.064914 4.263026 12 6 0 -0.112552 10.386953 5.120479 13 6 0 -0.073888 9.166384 4.164605 14 6 0 -1.363286 8.304965 4.347107 15 6 0 -1.347165 7.085080 3.417931 16 6 0 -1.492512 7.846387 5.774453 17 6 0 -2.215674 7.206302 8.006550 18 6 0 -0.890179 7.013014 7.750619 19 6 0 3.003291 4.831813 11.298676 20 6 0 0.112423 6.461164 8.677373 21 6 0 -0.129330 6.399352 10.052982 22 6 0 0.812307 5.864599 10.914021 23 6 0 2.024282 5.386471 10.408576 24 6 0 2.280221 5.453541 9.037213 25 6 0 1.330382 5.986958 8.182884 26 6 0 0.038763 9.658141 2.727459 27 6 0 1.155008 9.346421 1.957305 28 6 0 1.257127 9.832208 0.665170 29 6 0 0.283161 10.631446 0.093088 30 6 0 -0.835681 10.950792 0.852039 31 6 0 -0.934606 10.461771 2.140554 32 1 0 4.037274 11.627658 6.135874 33 1 0 0.962297 12.462262 3.463936 34 1 0 0.964575 8.014210 5.312966 35 1 0 -2.224902 8.931407 4.106339 36 1 0 -2.763553 6.975199 8.907075 37 1 0 -1.054939 6.790235 10.460617 38 1 0 0.620359 5.822050 11.979907 39 1 0 3.222359 5.085632 8.647581 40 1 0 1.524214 6.036167 7.118577 41 1 0 1.941996 8.734729 2.376206 42 1 0 0.407189 10.991397 -0.920769 43 1 0 -1.632955 11.572172 0.462438 44 1 0 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6.279015 9.546837 5.004206 5.905262 18 C 2.542827 6.290215 8.813907 4.101253 5.280732 19 C 8.193937 11.498831 12.302538 7.982218 9.014462 20 C 3.987576 7.568256 9.518850 4.770169 5.951231 21 C 4.706758 8.644935 10.865102 6.092333 6.946068 22 C 6.078935 9.865798 11.664291 6.971684 7.831854 23 C 6.763904 10.137575 11.256215 6.767053 7.853155 24 C 6.291261 9.239602 9.961459 5.604564 6.984638 25 C 4.976209 7.926412 9.021630 4.472545 5.981182 26 C 5.260162 2.372344 3.616784 2.351836 3.001819 27 C 6.426491 3.621316 2.344724 2.644122 3.617781 28 C 7.587595 4.074734 1.341128 4.027525 4.630730 29 C 7.819125 3.614861 2.345941 4.936181 5.113879 30 C 6.895593 2.344832 3.602874 4.786480 4.696101 31 C 5.579420 1.358923 4.057139 3.673511 3.678874 32 H 7.993325 6.950944 6.759122 4.712323 3.121944 33 H 6.840349 3.482454 4.793526 4.180949 2.135190 34 H 4.183746 4.773007 5.744414 0.973709 3.112946 35 H 2.844945 2.253077 6.207895 3.351840 4.130101 36 H 2.459718 7.191386 10.625096 6.067071 6.835549 37 H 4.432076 8.648918 11.384492 6.598531 7.218017 38 H 6.779738 10.723999 12.708948 7.995706 8.686187 39 H 7.114694 9.685016 9.807742 5.782457 7.295955 40 H 4.911853 7.314521 8.017626 3.610610 5.475741 41 H 6.580307 4.508644 2.587508 2.250824 3.716765 42 H 8.852533 4.506166 2.581161 5.977736 6.078084 43 H 7.320483 2.551362 4.504917 5.751489 5.429508 44 H 4.196386 2.288924 6.091375 3.354742 2.078625 45 H 3.532750 3.809101 6.748728 2.735430 2.036504 46 H 4.195044 4.648405 5.508169 2.566146 5.113200 47 H 3.445471 4.404577 6.596177 3.910436 5.940465 48 H 4.595122 3.503816 4.897213 3.318779 5.240252 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344798 6.324210 0.000000 9 N 8.968261 11.003382 7.624357 0.000000 10 C 1.317314 1.359068 5.620629 9.679119 0.000000 11 C 2.204089 1.315249 5.585584 11.138906 2.084753 12 C 2.426144 3.595908 3.325418 9.942566 3.463159 13 C 3.289150 4.355558 2.954967 9.974284 4.253918 14 C 4.588739 5.855035 2.475423 10.038932 5.689416 15 C 5.697825 6.848643 3.184089 10.375498 6.709021 16 C 4.671097 6.386694 1.298710 8.881523 5.931560 17 C 5.980555 8.012521 2.301881 7.754403 7.296108 18 C 5.149499 7.279621 1.380734 6.857943 6.443162 19 C 8.042814 10.145044 6.484580 1.156607 8.844345 20 C 5.487799 7.721776 2.463365 5.385441 6.688094 21 C 6.400106 8.657654 3.727747 4.825810 7.561228 22 C 7.096797 9.339901 4.870744 3.504414 8.138530 23 C 6.994412 9.175294 5.082223 2.591310 7.925683 24 C 6.163456 8.291220 4.244896 3.508568 7.088985 25 C 5.354242 7.522192 2.866251 4.830108 6.426216 26 C 4.035296 4.310324 4.421677 11.323118 4.634809 27 C 4.397666 4.343967 5.201155 11.523708 4.720553 28 C 5.483284 4.918334 6.549592 12.845056 5.573981 29 C 6.178856 5.427190 7.207824 13.912017 6.274949 30 C 5.927133 5.396181 6.671583 13.755422 6.210137 31 C 4.923228 4.860919 5.338267 12.523479 5.441565 32 H 2.097042 2.149641 6.231668 9.335360 1.080479 33 H 3.231911 2.144166 6.090726 12.101444 3.144947 34 H 3.097230 4.825704 1.979825 8.131790 4.188766 35 H 5.088362 6.133283 3.314784 10.929827 6.140261 36 H 6.853188 8.915511 3.342691 7.703661 8.157442 37 H 6.793232 9.019263 4.065617 5.629772 7.990190 38 H 7.934133 10.162835 5.829622 3.481332 8.947561 39 H 6.406972 8.399710 4.884740 3.489236 7.195468 40 H 4.939704 6.988077 2.515520 5.645366 5.981522 41 H 4.172812 4.360057 4.963719 10.738537 4.484735 42 H 7.122604 6.145894 8.282871 14.917294 7.096006 43 H 6.721959 6.096955 7.418537 14.650051 6.992115 44 H 3.258195 3.982593 4.047717 10.873860 4.127584 45 H 2.496578 4.184044 2.706051 9.111436 3.733005 46 H 5.558101 6.819861 3.003914 9.655232 6.540049 47 H 6.597061 7.853252 3.483013 10.561983 7.675530 48 H 6.056571 6.863719 4.187405 11.335400 6.923889 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334499 1.550799 0.000000 14 C 4.770535 2.548943 1.561376 0.000000 15 C 5.833719 3.914754 2.551584 1.533541 0.000000 16 C 5.428567 2.964194 2.519225 1.504763 2.480708 17 C 7.208588 4.782161 4.815570 3.914736 4.671663 18 C 6.614037 4.348079 4.261786 3.671084 4.357317 19 C 10.191554 8.873453 8.896770 8.913703 9.279538 20 C 7.281329 5.302256 5.264789 4.932395 5.493760 21 C 8.277405 6.342777 6.506345 6.140930 6.780653 22 C 9.124483 7.407575 7.565827 7.335731 7.895838 23 C 9.087039 7.585173 7.594553 7.532240 7.944876 24 C 8.185671 6.738302 6.562723 6.588084 6.884488 25 C 7.236368 5.551606 5.312936 5.228976 5.574936 26 C 3.240401 2.506114 1.523123 2.533788 3.003030 27 C 3.588889 3.563016 2.532740 3.624580 3.675317 28 C 4.245992 4.693990 3.802758 4.770292 4.680463 29 C 4.593840 5.048865 4.341791 5.120545 5.127305 30 C 4.321023 4.365824 3.838950 4.415231 4.667885 31 C 3.654609 3.092139 2.552576 3.115197 3.633722 32 H 3.127005 4.448756 5.181257 6.588324 7.550788 33 H 1.080609 2.864673 3.525257 4.844734 5.852335 34 H 4.228367 2.612884 1.929934 2.536998 3.130269 35 H 4.925145 2.758462 2.164594 1.092145 2.157140 36 H 8.140405 5.745101 5.875935 4.952004 5.670003 37 H 8.551680 6.507038 6.800611 6.305909 7.054910 38 H 9.971385 8.272076 8.529097 8.267972 8.875463 39 H 8.405927 7.187912 6.900352 7.063025 7.226866 40 H 6.670997 5.059717 4.591093 4.600668 4.799981 41 H 3.845437 3.805528 2.729191 3.872212 3.824279 42 H 5.420340 6.093617 5.424310 6.172683 6.096014 43 H 4.995660 5.041202 4.682365 5.083110 5.380577 44 H 2.757666 1.090408 2.183195 2.830084 4.241100 45 H 3.311296 1.089473 2.177594 2.737741 4.172816 46 H 5.962932 4.191644 2.756451 2.160424 1.090824 47 H 6.804437 4.716023 3.505984 2.174094 1.092175 48 H 5.817917 4.242214 2.819463 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611647 5.701356 0.000000 20 C 3.594663 2.534811 1.472624 4.228846 0.000000 21 C 4.717837 3.031811 2.501270 3.717828 1.398058 22 C 5.971167 4.407064 3.771529 2.452553 2.418330 23 C 6.316180 5.201801 4.266669 1.434706 2.794143 24 C 5.532163 4.934319 3.760149 2.454301 2.417465 25 C 4.150512 3.753985 2.484057 3.720369 1.397432 26 C 3.861532 6.242020 5.752544 10.273638 6.754818 27 C 4.881606 7.248101 6.571914 10.538456 7.387219 28 C 6.132599 8.535314 7.922269 11.879583 8.767535 29 C 6.571718 8.977677 8.550296 12.907365 9.545175 30 C 5.856528 8.192230 7.943517 12.700860 9.071467 31 C 4.511842 6.830017 6.585493 11.448784 7.735058 32 H 6.708738 7.883348 6.941334 8.596927 6.968238 33 H 5.715845 7.639370 7.176463 11.125312 7.994711 34 H 2.505677 4.245244 3.222523 7.079035 3.802282 35 H 2.120441 4.264707 4.329260 9.791343 5.697328 36 H 3.491108 1.079132 2.201897 6.600784 2.930568 37 H 4.823594 2.746427 2.724127 4.583338 2.156613 38 H 6.860746 5.074130 4.646182 2.668897 3.401941 39 H 6.173058 5.871998 4.629505 2.672212 3.400688 40 H 3.766192 4.018018 2.680112 4.594711 2.145605 41 H 4.912543 7.164013 6.314255 9.796406 6.944144 42 H 7.637143 10.045068 9.628274 13.928211 10.617638 43 H 6.489892 8.735789 8.628743 13.577602 9.831272 44 H 3.389183 5.145257 4.979009 9.790021 6.073085 45 H 2.551500 3.920290 3.492198 8.027725 4.408007 46 H 2.761938 4.796850 4.202217 8.596122 5.104563 47 H 2.690914 4.480896 4.406209 9.457251 5.600429 48 H 3.434349 5.704179 5.410974 10.255187 6.538541 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396653 0.000000 25 C 2.407923 2.782532 2.407444 1.384415 0.000000 26 C 8.019430 9.055889 9.010495 7.906693 6.701308 27 C 8.710610 9.615783 9.373410 8.157555 7.076339 28 C 10.091470 10.999033 10.737182 9.503186 8.444367 29 C 10.829601 11.836191 11.702588 10.525983 9.386839 30 C 10.289407 11.394240 11.422280 10.340488 9.114427 31 C 8.930746 10.057803 10.142676 9.109411 7.852635 32 H 7.748516 8.151315 7.826911 7.044481 6.582933 33 H 9.020314 9.952659 9.971092 9.050995 8.020818 34 H 5.125636 6.001319 5.830372 4.707224 3.532704 35 H 6.794505 8.060675 8.386914 7.530286 6.158575 36 H 2.929818 4.248298 5.263261 5.269918 4.273333 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146707 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398807 2.151046 1.083880 2.146604 40 H 3.387749 3.865442 3.390615 2.142933 1.082932 41 H 8.287174 9.077892 8.702676 7.433007 6.453047 42 H 11.907894 12.903892 12.743008 11.547186 10.429439 43 H 10.999886 12.156943 12.270450 11.237319 9.979041 44 H 7.031626 8.173760 8.474217 7.697801 6.476003 45 H 5.349083 6.434988 6.719215 5.995959 4.816118 46 H 6.457675 7.444827 7.324555 6.168813 4.938802 47 H 6.796283 7.952867 8.107302 7.141760 5.829105 48 H 7.839926 8.942167 8.942938 7.832030 6.550453 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401613 1.384208 0.000000 29 C 2.819036 2.426255 1.383716 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716026 2.388276 1.381738 32 H 5.611094 5.565243 6.393861 7.183388 7.219609 33 H 3.042763 3.466344 3.851908 3.895604 3.512730 34 H 3.200701 3.615454 4.999271 5.878893 5.635984 35 H 2.748386 4.026707 4.977711 5.028587 4.074103 36 H 7.296493 8.323288 9.605070 10.016835 9.187255 37 H 8.320024 9.150096 10.514277 11.136924 10.472969 38 H 10.033028 10.637650 12.021236 12.827333 12.339105 39 H 8.129636 8.196832 9.492682 10.610104 10.565902 40 H 5.882787 6.142705 7.491844 8.486124 8.306151 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166306 1.083303 44 H 2.716112 3.950516 4.873484 4.922902 3.996111 45 H 3.453904 4.477317 5.691413 6.104957 5.400442 46 H 3.319572 3.663784 4.763813 5.475661 5.252296 47 H 4.012869 4.735683 5.661593 5.993356 5.440146 48 H 2.672637 3.195678 3.950206 4.277147 3.896932 31 32 33 34 35 31 C 0.000000 32 H 6.483939 0.000000 33 H 3.058030 4.158281 0.000000 34 H 4.434145 4.814110 4.817062 0.000000 35 H 2.805563 7.113622 4.799777 3.531284 0.000000 36 H 7.828604 8.693456 8.580070 5.281677 5.211907 37 H 9.094949 8.248315 9.230097 5.663468 6.806635 38 H 10.988985 8.918134 10.804218 7.026532 8.930660 39 H 9.408753 7.054847 9.294769 4.979339 8.067560 40 H 7.100174 6.208538 7.413964 2.736070 5.613543 41 H 3.363486 5.185974 4.004681 3.177901 4.516090 42 H 3.384171 7.961065 4.658028 6.930640 6.036826 43 H 2.129966 8.021374 4.066519 6.552395 4.538948 44 H 2.769756 5.161917 2.731053 3.613377 2.597067 45 H 4.082220 4.579208 3.808977 2.518551 3.043974 46 H 4.256920 7.273133 6.134748 2.689251 3.057136 47 H 4.447991 8.510536 6.798313 3.945983 2.525962 48 H 3.098761 7.810710 5.669992 3.788945 2.475731 36 37 38 39 40 36 H 0.000000 37 H 2.316693 0.000000 38 H 4.714118 2.460132 0.000000 39 H 6.282431 4.948540 4.291517 0.000000 40 H 4.739773 4.288342 4.949276 2.474888 0.000000 41 H 8.239562 8.838573 10.122327 7.367862 5.472372 42 H 11.080162 12.219801 13.899462 11.591228 9.509634 43 H 9.681029 11.097955 13.068796 11.517198 9.215164 44 H 6.043311 7.053036 8.983048 8.205654 6.031942 45 H 4.831152 5.465763 7.258953 6.560886 4.499884 46 H 5.805992 6.889726 8.470700 6.395640 4.056827 47 H 5.370646 6.979101 8.883902 7.560683 5.167538 48 H 6.700217 8.116077 9.932175 8.098362 5.710629 41 42 43 44 45 41 H 0.000000 42 H 4.279980 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441462 5.919384 4.469397 0.000000 45 H 4.560389 7.160316 6.041326 1.774007 0.000000 46 H 3.499780 6.437015 6.087618 4.752854 4.375516 47 H 4.900831 6.914238 6.022161 4.939785 4.826476 48 H 3.547557 5.178783 4.598599 4.434794 4.737021 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338056 0.0735401 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1355281493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0944215716 Hartrees. 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-44707.chk" B after Tr= -0.000029 0.000005 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000360 -0.000000333 2 9 -0.000000171 0.000000035 -0.000000085 3 9 0.000000308 0.000000344 0.000000236 4 8 0.000000076 -0.000000087 0.000000483 5 7 0.000000229 -0.000000307 0.000000867 6 7 -0.000000984 0.000000529 -0.000000360 7 7 0.000000282 0.000000253 0.000000177 8 7 0.000000168 0.000000108 0.000000453 9 7 -0.000000044 0.000000377 0.000000006 10 6 -0.000000214 0.000000335 0.000000263 11 6 -0.000000350 0.000000052 0.000000386 12 6 0.000000050 -0.000000275 -0.000000049 13 6 0.000000157 0.000000027 -0.000000033 14 6 0.000000034 0.000000192 -0.000000250 15 6 0.000000291 -0.000000181 -0.000000192 16 6 -0.000000359 -0.000000678 -0.000000067 17 6 -0.000000079 -0.000000188 -0.000000241 18 6 0.000000087 -0.000000271 -0.000000416 19 6 -0.000000395 -0.000000402 0.000000400 20 6 -0.000000110 -0.000000175 -0.000000171 21 6 -0.000000227 -0.000000205 -0.000000025 22 6 -0.000000252 -0.000000052 0.000000055 23 6 -0.000000035 0.000000180 -0.000000104 24 6 -0.000000058 0.000000099 -0.000000073 25 6 0.000000024 0.000000098 -0.000000148 26 6 0.000000392 -0.000000088 -0.000000087 27 6 0.000000199 0.000000229 0.000000065 28 6 -0.000000035 0.000000310 0.000000245 29 6 0.000000320 -0.000000008 0.000000175 30 6 0.000000285 0.000000048 0.000000008 31 6 0.000000225 -0.000000054 -0.000000358 32 1 -0.000000375 0.000000329 0.000000311 33 1 -0.000000181 0.000000204 0.000000180 34 1 0.000000083 0.000000186 -0.000000099 35 1 0.000000112 -0.000000213 -0.000000213 36 1 -0.000000126 -0.000000456 -0.000000278 37 1 -0.000000177 -0.000000216 -0.000000154 38 1 -0.000000262 -0.000000146 -0.000000071 39 1 0.000000017 0.000000174 0.000000156 40 1 0.000000042 0.000000036 0.000000158 41 1 0.000000093 0.000000311 0.000000035 42 1 0.000000333 0.000000240 0.000000140 43 1 0.000000138 0.000000043 -0.000000061 44 1 -0.000000426 -0.000000002 -0.000000160 45 1 -0.000000113 -0.000000127 -0.000000203 46 1 0.000000340 0.000000085 -0.000000189 47 1 0.000000289 -0.000000282 -0.000000215 48 1 0.000000231 -0.000000048 -0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000984 RMS 0.000000255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000844 RMS 0.000000129 Search for a local minimum. Step number 121 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 Trust test= 0.00D+00 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00190 0.00255 0.00353 0.00423 0.00674 Eigenvalues --- 0.00825 0.00851 0.01234 0.01475 0.01583 Eigenvalues --- 0.01738 0.01756 0.01926 0.01955 0.02079 Eigenvalues --- 0.02097 0.02129 0.02169 0.02171 0.02191 Eigenvalues --- 0.02206 0.02220 0.02261 0.02272 0.02306 Eigenvalues --- 0.02327 0.02396 0.02476 0.02577 0.02876 Eigenvalues --- 0.02940 0.03822 0.03933 0.04634 0.04794 Eigenvalues --- 0.04984 0.05209 0.05275 0.05483 0.05543 Eigenvalues --- 0.05877 0.06050 0.06362 0.06541 0.07599 Eigenvalues --- 0.08080 0.08443 0.08751 0.09667 0.12157 Eigenvalues --- 0.13144 0.13367 0.14490 0.15002 0.15242 Eigenvalues --- 0.15320 0.15644 0.15795 0.15854 0.15920 Eigenvalues --- 0.15987 0.16011 0.16061 0.16605 0.17965 Eigenvalues --- 0.19083 0.19854 0.20158 0.20256 0.21146 Eigenvalues --- 0.21899 0.22148 0.22378 0.22510 0.23106 Eigenvalues --- 0.23425 0.23537 0.23891 0.24113 0.24859 Eigenvalues --- 0.25023 0.25195 0.25860 0.26508 0.26775 Eigenvalues --- 0.27421 0.28120 0.30148 0.30925 0.31748 Eigenvalues --- 0.32647 0.33208 0.33500 0.34381 0.34489 Eigenvalues --- 0.34696 0.34755 0.35331 0.35432 0.35509 Eigenvalues --- 0.35542 0.35598 0.35721 0.35881 0.35944 Eigenvalues --- 0.36326 0.36645 0.36760 0.37028 0.37852 Eigenvalues --- 0.38449 0.38597 0.39630 0.41555 0.41931 Eigenvalues --- 0.42613 0.43027 0.43771 0.44131 0.45316 Eigenvalues --- 0.45543 0.46532 0.47204 0.47525 0.47921 Eigenvalues --- 0.48865 0.48927 0.49555 0.50411 0.51517 Eigenvalues --- 0.51816 0.53030 0.54319 0.56071 0.57168 Eigenvalues --- 0.63465 0.65076 1.29241 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.83400340D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90130946D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 -0.00000 0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R4 2.53436 -0.00000 0.00000 0.00000 0.00000 2.53436 R5 2.65095 0.00000 0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 -0.00000 0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 -0.00000 0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 0.00000 0.00000 0.00000 0.00000 2.72666 R10 2.48936 0.00000 0.00000 0.00000 0.00000 2.48936 R11 2.56827 -0.00000 0.00000 -0.00000 -0.00000 2.56827 R12 2.48546 0.00000 0.00000 0.00000 0.00000 2.48546 R13 2.45421 0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 -0.00000 0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 -0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R18 2.93059 -0.00000 0.00000 -0.00000 -0.00000 2.93059 R19 2.06057 0.00000 0.00000 0.00000 0.00000 2.06057 R20 2.05881 -0.00000 0.00000 -0.00000 -0.00000 2.05881 R21 2.95057 0.00000 0.00000 0.00000 0.00000 2.95057 R22 2.87829 0.00000 0.00000 0.00000 0.00000 2.87829 R23 2.89797 0.00000 0.00000 0.00000 0.00000 2.89797 R24 2.84359 0.00000 0.00000 0.00000 0.00000 2.84359 R25 2.06386 -0.00000 0.00000 -0.00000 -0.00000 2.06385 R26 2.06136 -0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 -0.00000 0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78286 -0.00000 0.00000 -0.00000 -0.00000 2.78286 R32 2.71120 0.00000 0.00000 0.00000 0.00000 2.71120 R33 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 -0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 -0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R38 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63929 0.00000 0.00000 0.00000 0.00000 2.63929 R40 2.61617 -0.00000 0.00000 -0.00000 -0.00000 2.61617 R41 2.04824 -0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 -0.00000 0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 0.00000 0.00000 0.00000 0.00000 2.63054 R45 2.61577 -0.00000 0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 -0.00000 0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R51 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 0.00000 0.00000 0.00000 0.00000 1.55983 A2 1.87129 -0.00000 0.00000 -0.00000 -0.00000 1.87129 A3 1.91139 -0.00000 0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 0.00000 0.00000 0.00000 0.00000 2.10248 A5 2.26616 0.00000 0.00000 -0.00000 -0.00000 2.26616 A6 1.78736 0.00000 0.00000 0.00000 0.00000 1.78736 A7 1.78767 -0.00000 0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 0.00000 0.00000 0.00000 0.00000 1.96260 A9 2.00995 0.00000 0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A11 2.14956 -0.00000 0.00000 -0.00000 -0.00000 2.14956 A12 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A13 2.14303 -0.00000 0.00000 0.00000 0.00000 2.14303 A14 2.21180 -0.00000 0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 -0.00000 0.00000 0.00000 0.00000 1.95291 A16 1.91093 0.00000 0.00000 -0.00000 -0.00000 1.91093 A17 1.85398 0.00000 0.00000 0.00000 0.00000 1.85398 A18 1.92479 -0.00000 0.00000 -0.00000 -0.00000 1.92479 A19 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A21 1.91807 0.00000 0.00000 0.00000 0.00000 1.91807 A22 1.92542 -0.00000 0.00000 -0.00000 -0.00000 1.92542 A23 1.86601 0.00000 0.00000 0.00000 0.00000 1.86601 A24 1.91940 0.00000 0.00000 -0.00000 -0.00000 1.91940 A25 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A26 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A27 1.93838 0.00000 0.00000 -0.00000 -0.00000 1.93838 A28 1.92829 -0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88523 0.00000 0.00000 0.00000 0.00000 1.88523 A30 1.91050 0.00000 0.00000 -0.00000 -0.00000 1.91050 A31 1.90815 -0.00000 0.00000 -0.00000 -0.00000 1.90815 A32 1.89248 0.00000 0.00000 -0.00000 -0.00000 1.89248 A33 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A34 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A35 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A36 1.90149 0.00000 0.00000 0.00000 0.00000 1.90149 A37 1.89358 0.00000 0.00000 0.00000 0.00000 1.89358 A38 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A39 1.98376 -0.00000 0.00000 -0.00000 -0.00000 1.98376 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0.00000 0.00000 2.09750 A59 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A60 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A61 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A62 2.10055 0.00000 0.00000 0.00000 0.00000 2.10055 A63 2.10640 -0.00000 0.00000 -0.00000 -0.00000 2.10640 A64 2.08099 0.00000 0.00000 0.00000 0.00000 2.08099 A65 2.09578 0.00000 0.00000 0.00000 0.00000 2.09578 A66 2.10508 -0.00000 0.00000 -0.00000 -0.00000 2.10508 A67 2.13234 0.00000 0.00000 0.00000 0.00000 2.13234 A68 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 A69 2.09118 0.00000 0.00000 0.00000 0.00000 2.09118 A70 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10194 -0.00000 0.00000 -0.00000 -0.00000 2.10194 A72 2.07174 -0.00000 0.00000 -0.00000 -0.00000 2.07174 A73 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A74 2.13734 0.00000 0.00000 0.00000 0.00000 2.13734 A75 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 A76 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A77 2.12621 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0.00000 0.00000 0.00000 0.00000 0.01924 D103 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00132 D104 3.12895 -0.00000 0.00000 -0.00000 -0.00000 3.12895 D105 -0.02424 -0.00000 0.00000 -0.00000 -0.00000 -0.02425 D106 3.10848 -0.00000 0.00000 -0.00001 -0.00001 3.10847 D107 -3.13342 0.00000 0.00000 -0.00000 -0.00000 -3.13342 D108 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D109 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D110 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D111 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D112 -3.12774 0.00000 0.00000 0.00000 0.00000 -3.12774 D113 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D114 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00177 D115 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D116 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D117 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 0.00162 -0.00000 0.00000 0.00000 0.00000 0.00162 D121 3.13450 -0.00000 0.00000 0.00000 0.00000 3.13450 D122 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D123 -0.00727 -0.00000 0.00000 0.00000 0.00000 -0.00727 D124 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.767785D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003749 7.876289 6.630996 2 9 0 -2.037047 10.798959 2.860004 3 9 0 2.342075 9.517167 -0.057499 4 8 0 1.068441 8.394032 4.422433 5 7 0 1.132496 11.116144 5.112595 6 7 0 2.111641 10.809772 5.992490 7 7 0 2.806329 12.410052 4.556773 8 7 0 -0.505567 7.375455 6.475028 9 7 0 3.789952 4.382665 12.017820 10 6 0 3.088065 11.611729 5.619961 11 6 0 1.571634 12.064907 4.263031 12 6 0 -0.112542 10.386941 5.120483 13 6 0 -0.073890 9.166375 4.164605 14 6 0 -1.363294 8.304967 4.347107 15 6 0 -1.347191 7.085091 3.417917 16 6 0 -1.492519 7.846372 5.774449 17 6 0 -2.215686 7.206249 8.006534 18 6 0 -0.890184 7.012998 7.750614 19 6 0 3.003297 4.831853 11.298693 20 6 0 0.112421 6.461165 8.677374 21 6 0 -0.129338 6.399352 10.052982 22 6 0 0.812302 5.864612 10.914026 23 6 0 2.024285 5.386499 10.408587 24 6 0 2.280231 5.453573 9.037225 25 6 0 1.330390 5.986977 8.182891 26 6 0 0.038762 9.658139 2.727461 27 6 0 1.155003 9.346416 1.957304 28 6 0 1.257126 9.832213 0.665174 29 6 0 0.283167 10.631464 0.093098 30 6 0 -0.835672 10.950814 0.852052 31 6 0 -0.934600 10.461782 2.140563 32 1 0 4.037304 11.627611 6.135836 33 1 0 0.962292 12.462271 3.463956 34 1 0 0.964572 8.014202 5.312966 35 1 0 -2.224906 8.931418 4.106351 36 1 0 -2.763568 6.975122 8.907052 37 1 0 -1.054954 6.790224 10.460611 38 1 0 0.620349 5.822061 11.979912 39 1 0 3.222377 5.085677 8.647599 40 1 0 1.524227 6.036188 7.118585 41 1 0 1.941987 8.734715 2.376199 42 1 0 0.407200 10.991424 -0.920755 43 1 0 -1.632939 11.572206 0.462458 44 1 0 -0.928062 11.056573 4.845690 45 1 0 -0.261668 10.050293 6.145852 46 1 0 -0.449562 6.493847 3.603895 47 1 0 -2.225789 6.459115 3.588408 48 1 0 -1.344558 7.399038 2.372575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867945 0.000000 3 F 8.718158 5.415858 0.000000 4 O 4.661388 4.227163 4.790967 0.000000 5 N 5.469069 3.901381 5.545239 2.808971 0.000000 6 N 5.931291 5.198480 6.190823 3.064171 1.351594 7 N 7.656005 5.378934 5.465877 4.377981 2.187431 8 N 2.552660 5.209050 7.441095 2.779954 4.304907 9 N 9.347601 12.609058 13.201242 9.010416 10.004197 10 C 7.217056 5.877476 6.097314 3.983281 2.080211 11 C 6.639721 4.073535 5.074597 3.708629 1.347127 12 C 4.116320 2.997206 5.795960 2.419438 1.442886 13 C 4.041222 2.867281 4.877100 1.402822 2.481058 14 C 2.844469 2.980841 5.882154 2.434531 3.836360 15 C 3.700548 3.818374 5.621760 2.925348 5.026944 16 C 1.737349 4.184288 7.176858 2.947269 4.245016 17 C 1.721075 6.279032 9.546840 5.004209 5.905293 18 C 2.542827 6.290219 8.813909 4.101251 5.280737 19 C 8.193936 11.498821 12.302540 7.982214 9.014434 20 C 3.987574 7.568253 9.518850 4.770165 5.951221 21 C 4.706757 8.644930 10.865103 6.092331 6.946062 22 C 6.078933 9.865791 11.664292 6.971682 7.831839 23 C 6.763902 10.137566 11.256215 6.767048 7.853130 24 C 6.291259 9.239594 9.961457 5.604555 6.984606 25 C 4.976207 7.926407 9.021628 4.472536 5.981156 26 C 5.260175 2.372344 3.616784 2.351837 3.001816 27 C 6.426499 3.621316 2.344723 2.644123 3.617776 28 C 7.587604 4.074733 1.341128 4.027526 4.630720 29 C 7.819138 3.614861 2.345940 4.936183 5.113866 30 C 6.895612 2.344832 3.602873 4.786481 4.696088 31 C 5.579439 1.358924 4.057138 3.673513 3.678866 32 H 7.993373 6.950933 6.759081 4.712317 3.121944 33 H 6.840384 3.482442 4.793546 4.180971 2.135190 34 H 4.183754 4.773009 5.744416 0.973709 3.112940 35 H 2.844948 2.253082 6.207903 3.351840 4.130097 36 H 2.459719 7.191407 10.625100 6.067076 6.835589 37 H 4.432075 8.648912 11.384492 6.598530 7.218019 38 H 6.779737 10.723990 12.708949 7.995705 8.686175 39 H 7.114692 9.685008 9.807740 5.782446 7.295916 40 H 4.911850 7.314517 8.017623 3.610596 5.475710 41 H 6.580311 4.508645 2.587506 2.250826 3.716765 42 H 8.852547 4.506165 2.581160 5.977738 6.078069 43 H 7.320504 2.551361 4.504916 5.751491 5.429493 44 H 4.196427 2.288922 6.091373 3.354742 2.078625 45 H 3.532798 3.809103 6.748723 2.735427 2.036504 46 H 4.195040 4.648384 5.508131 2.566134 5.113190 47 H 3.445424 4.404593 6.596188 3.910429 5.940466 48 H 4.595089 3.503797 4.897243 3.318810 5.240266 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344784 6.324202 0.000000 9 N 8.968223 11.003349 7.624357 0.000000 10 C 1.317315 1.359068 5.620618 9.679081 0.000000 11 C 2.204087 1.315250 5.585575 11.138875 2.084753 12 C 2.426144 3.595909 3.325403 9.942537 3.463159 13 C 3.289143 4.355559 2.954961 9.974274 4.253913 14 C 4.588737 5.855035 2.475426 10.038936 5.689414 15 C 5.697823 6.848644 3.184112 10.375533 6.709019 16 C 4.671108 6.386705 1.298710 8.881523 5.931571 17 C 5.980594 8.012556 2.301880 7.754401 7.296147 18 C 5.149509 7.279631 1.380734 6.857943 6.443173 19 C 8.042782 10.145018 6.484580 1.156607 8.844315 20 C 5.487792 7.721772 2.463364 5.385441 6.688090 21 C 6.400108 8.657654 3.727745 4.825811 7.561232 22 C 7.096788 9.339893 4.870742 3.504416 8.138524 23 C 6.994385 9.175272 5.082223 2.591311 7.925658 24 C 6.163416 8.291190 4.244897 3.508568 7.088947 25 C 5.354209 7.522169 2.866253 4.830108 6.426186 26 C 4.035282 4.310317 4.421674 11.323111 4.634795 27 C 4.397646 4.343959 5.201154 11.523704 4.720532 28 C 5.483258 4.918315 6.549592 12.845053 5.573951 29 C 6.178830 5.427164 7.207824 13.912011 6.274917 30 C 5.927112 5.396156 6.671583 13.755412 6.210111 31 C 4.923214 4.860903 5.338265 12.523469 5.441547 32 H 2.097043 2.149640 6.231658 9.335319 1.080478 33 H 3.231910 2.144165 6.090720 12.101417 3.144947 34 H 3.097213 4.825702 1.979822 8.131783 4.188755 35 H 5.088357 6.133278 3.314782 10.929823 6.140256 36 H 6.853238 8.915557 3.342690 7.703658 8.157494 37 H 6.793246 9.019273 4.065612 5.629773 7.990207 38 H 7.934130 10.162831 5.829620 3.481333 8.947561 39 H 6.406918 8.399669 4.884743 3.489235 7.195414 40 H 4.939660 6.988048 2.515524 5.645366 5.981481 41 H 4.172793 4.360056 4.963718 10.738537 4.484718 42 H 7.122575 6.145863 8.282873 14.917287 7.095970 43 H 6.721938 6.096926 7.418537 14.650039 6.992087 44 H 3.258198 3.982594 4.047700 10.873828 4.127586 45 H 2.496582 4.184046 2.706031 9.111402 3.733009 46 H 5.558089 6.819845 3.003960 9.655294 6.540034 47 H 6.597054 7.853253 3.483018 10.561997 7.675525 48 H 6.056583 6.863734 4.187431 11.335451 6.923903 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334505 1.550799 0.000000 14 C 4.770537 2.548942 1.561376 0.000000 15 C 5.833722 3.914754 2.551584 1.533542 0.000000 16 C 5.428577 2.964202 2.519229 1.504764 2.480709 17 C 7.208617 4.782186 4.815579 3.914736 4.671657 18 C 6.614043 4.348080 4.261787 3.671086 4.357329 19 C 10.191529 8.873428 8.896762 8.913708 9.279572 20 C 7.281322 5.302244 5.264784 4.932398 5.493782 21 C 8.277400 6.342766 6.506341 6.140930 6.780670 22 C 9.124471 7.407559 7.565821 7.335732 7.895862 23 C 9.087017 7.585149 7.594545 7.532243 7.944907 24 C 8.185644 6.738275 6.562714 6.588090 6.884524 25 C 7.236348 5.551583 5.312927 5.228982 5.574969 26 C 3.240402 2.506113 1.523124 2.533789 3.003027 27 C 3.588892 3.563013 2.532740 3.624582 3.675317 28 C 4.245988 4.693985 3.802757 4.770295 4.680463 29 C 4.593827 5.048860 4.341791 5.120549 5.127304 30 C 4.321007 4.365819 3.838951 4.415236 4.667883 31 C 3.654599 3.092137 2.552577 3.115199 3.633717 32 H 3.127004 4.448756 5.181250 6.588321 7.550785 33 H 1.080609 2.864673 3.525268 4.844738 5.852341 34 H 4.228368 2.612875 1.929933 2.537004 3.130289 35 H 4.925141 2.758458 2.164594 1.092145 2.157139 36 H 8.140443 5.745132 5.875947 4.952005 5.669993 37 H 8.551681 6.507033 6.800608 6.305906 7.054920 38 H 9.971375 8.272062 8.529092 8.267972 8.875484 39 H 8.405893 7.187881 6.900341 7.063033 7.226907 40 H 6.670973 5.059691 4.591083 4.600676 4.800019 41 H 3.845448 3.805527 2.729191 3.872214 3.824281 42 H 5.420324 6.093611 5.424310 6.172688 6.096015 43 H 4.995638 5.041197 4.682366 5.083115 5.380575 44 H 2.757663 1.090408 2.183194 2.830079 4.241093 45 H 3.311296 1.089473 2.177593 2.737741 4.172818 46 H 5.962919 4.191635 2.756435 2.160423 1.090824 47 H 6.804442 4.716024 3.505985 2.174095 1.092176 48 H 5.817932 4.242220 2.819477 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611645 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228846 0.000000 21 C 4.717835 3.031811 2.501269 3.717829 1.398058 22 C 5.971166 4.407064 3.771528 2.452554 2.418330 23 C 6.316180 5.201799 4.266668 1.434707 2.794143 24 C 5.532164 4.934316 3.760148 2.454302 2.417465 25 C 4.150513 3.753982 2.484056 3.720370 1.397432 26 C 3.861536 6.242028 5.752545 10.273633 6.754815 27 C 4.881609 7.248106 6.571915 10.538454 7.387218 28 C 6.132602 8.535320 7.922271 11.879582 8.767535 29 C 6.571724 8.977686 8.550298 12.907361 9.545174 30 C 5.856535 8.192242 7.943521 12.700854 9.071466 31 C 4.511848 6.830029 6.585496 11.448777 7.735056 32 H 6.708749 7.883390 6.941347 8.596894 6.968234 33 H 5.715855 7.639394 7.176467 11.125290 7.994704 34 H 2.505680 4.245249 3.222524 7.079030 3.802279 35 H 2.120441 4.264707 4.329258 9.791340 5.697324 36 H 3.491109 1.079132 2.201897 6.600779 2.930566 37 H 4.823590 2.746429 2.724126 4.583339 2.156613 38 H 6.860744 5.074130 4.646181 2.668897 3.401941 39 H 6.173060 5.871995 4.629505 2.672213 3.400688 40 H 3.766195 4.018015 2.680112 4.594712 2.145605 41 H 4.912544 7.164016 6.314256 9.796408 6.944144 42 H 7.637149 10.045077 9.628277 13.928207 10.617637 43 H 6.489900 8.735803 8.628747 13.577593 9.831270 44 H 3.389188 5.145280 4.979007 9.789993 6.073070 45 H 2.551510 3.920320 3.492199 8.027695 4.407991 46 H 2.761955 4.796869 4.202255 8.596184 5.104614 47 H 2.690900 4.480865 4.406198 9.457263 5.600429 48 H 3.434349 5.704168 5.410987 10.255236 6.538569 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417882 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019427 9.055885 9.010489 7.906686 6.701302 27 C 8.710609 9.615782 9.373408 8.157551 7.076335 28 C 10.091470 10.999032 10.737179 9.503183 8.444364 29 C 10.829599 11.836188 11.702584 10.525979 9.386836 30 C 10.289404 11.394235 11.422273 10.340482 9.114423 31 C 8.930742 10.057798 10.142669 9.109404 7.852630 32 H 7.748524 8.151312 7.826885 7.044438 6.582900 33 H 9.020305 9.952645 9.971072 9.050975 8.020803 34 H 5.125634 6.001316 5.830366 4.707216 3.532695 35 H 6.794497 8.060668 8.386910 7.530285 6.158575 36 H 2.929818 4.248297 5.263257 5.269912 4.273328 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146708 1.083867 2.151700 3.398587 3.866357 39 H 3.864562 3.398808 2.151046 1.083880 2.146605 40 H 3.387749 3.865442 3.390615 2.142933 1.082932 41 H 8.287176 9.077894 8.702676 7.433005 6.453044 42 H 11.907892 12.903889 12.743004 11.547182 10.429437 43 H 10.999881 12.156936 12.270442 11.237313 9.979038 44 H 7.031611 8.173739 8.474191 7.697773 6.475980 45 H 5.349069 6.434968 6.719186 5.995925 4.816089 46 H 6.457724 7.444881 7.324615 6.168875 4.938862 47 H 6.796278 7.952868 8.107311 7.141775 5.829117 48 H 7.839948 8.942197 8.942981 7.832081 6.550499 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439837 2.785402 2.380334 1.389171 0.000000 31 C 1.392022 2.375724 2.716025 2.388276 1.381738 32 H 5.611077 5.565217 6.393825 7.183351 7.219579 33 H 3.042777 3.466366 3.851924 3.895607 3.512723 34 H 3.200702 3.615456 4.999273 5.878895 5.635985 35 H 2.748391 4.026712 4.977718 5.028597 4.074112 36 H 7.296504 8.323294 9.605077 10.016847 9.187270 37 H 8.320022 9.150096 10.514276 11.136922 10.472965 38 H 10.033024 10.637650 12.021235 12.827330 12.339099 39 H 8.129628 8.196827 9.492678 10.610099 10.565896 40 H 5.882781 6.142699 7.491840 8.486122 8.306149 41 H 2.144379 1.081200 2.145028 3.400279 3.866459 42 H 3.901650 3.398307 2.140400 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166306 1.083303 44 H 2.716111 3.950515 4.873481 4.922898 3.996107 45 H 3.453902 4.477313 5.691408 6.104952 5.400439 46 H 3.319539 3.663747 4.763775 5.475625 5.252264 47 H 4.012876 4.735690 5.661606 5.993376 5.440168 48 H 2.672650 3.195706 3.950230 4.277159 3.896931 31 32 33 34 35 31 C 0.000000 32 H 6.483919 0.000000 33 H 3.058028 4.158280 0.000000 34 H 4.434146 4.814096 4.817071 0.000000 35 H 2.805570 7.113617 4.799774 3.531286 0.000000 36 H 7.828620 8.693512 8.580101 5.281683 5.211908 37 H 9.094945 8.248338 9.230091 5.663467 6.806624 38 H 10.988979 8.918139 10.804204 7.026531 8.930652 39 H 9.408745 7.054783 9.294745 4.979329 8.067562 40 H 7.100170 6.208491 7.413948 2.736057 5.613547 41 H 3.363486 5.185950 4.004709 3.177904 4.516095 42 H 3.384171 7.961022 4.658027 6.930642 6.036837 43 H 2.129966 8.021343 4.066502 6.552396 4.538958 44 H 2.769754 5.161920 2.731047 3.613369 2.597058 45 H 4.082218 4.579213 3.808974 2.518538 3.043970 46 H 4.256890 7.273117 6.134738 2.689271 3.057133 47 H 4.448007 8.510527 6.798326 3.945985 2.525975 48 H 3.098757 7.810724 5.670009 3.788985 2.475719 36 37 38 39 40 36 H 0.000000 37 H 2.316700 0.000000 38 H 4.714119 2.460133 0.000000 39 H 6.282425 4.948540 4.291517 0.000000 40 H 4.739767 4.288342 4.949277 2.474888 0.000000 41 H 8.239566 8.838575 10.122330 7.367858 5.472366 42 H 11.080173 12.219798 13.899459 11.591224 9.509632 43 H 9.681047 11.097950 13.068788 11.517191 9.215162 44 H 6.043342 7.053025 8.983028 8.205623 6.031918 45 H 4.831191 5.465757 7.258936 6.560848 4.499852 46 H 5.806008 6.889768 8.470754 6.395704 4.056888 47 H 5.370609 6.979088 8.883900 7.560705 5.167556 48 H 6.700200 8.116086 9.932202 8.098423 5.710683 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441462 5.919380 4.469391 0.000000 45 H 4.560386 7.160311 6.041322 1.774007 0.000000 46 H 3.499747 6.436979 6.087589 4.752840 4.375519 47 H 4.900832 6.914261 6.022186 4.939785 4.826474 48 H 3.547593 5.178795 4.598591 4.434787 4.737027 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338055 0.0735403 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1356497403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0945431507 Hartrees. 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-44707.chk" B after Tr= 0.000048 -0.000014 0.000010 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000159 -0.000000207 -0.000000147 2 9 0.000000098 -0.000000119 -0.000000084 3 9 0.000000376 0.000000344 0.000000193 4 8 0.000000234 0.000000169 -0.000000059 5 7 -0.000000265 0.000000162 -0.000000164 6 7 0.000000047 0.000000121 0.000000340 7 7 -0.000000317 0.000000105 0.000000392 8 7 0.000000031 -0.000000194 -0.000000535 9 7 -0.000000116 0.000000083 0.000000180 10 6 -0.000000345 0.000000328 0.000000408 11 6 -0.000000305 0.000000082 0.000000207 12 6 -0.000000303 0.000000021 0.000000065 13 6 -0.000000102 0.000000081 0.000000044 14 6 0.000000027 -0.000000288 -0.000000071 15 6 0.000000333 -0.000000059 -0.000000234 16 6 0.000000329 -0.000000088 -0.000000160 17 6 -0.000000164 -0.000000349 -0.000000278 18 6 -0.000000144 -0.000000003 -0.000000003 19 6 -0.000000388 0.000000198 -0.000000097 20 6 -0.000000001 -0.000000172 -0.000000046 21 6 -0.000000131 -0.000000199 0.000000014 22 6 -0.000000045 -0.000000214 -0.000000102 23 6 -0.000000074 -0.000000008 0.000000035 24 6 -0.000000032 0.000000072 0.000000329 25 6 0.000000052 -0.000000037 0.000000107 26 6 0.000000133 0.000000054 0.000000036 27 6 0.000000206 0.000000204 0.000000126 28 6 0.000000317 0.000000118 0.000000064 29 6 0.000000231 0.000000216 0.000000056 30 6 0.000000157 0.000000008 -0.000000029 31 6 0.000000004 -0.000000126 0.000000024 32 1 -0.000000319 0.000000279 0.000000383 33 1 -0.000000177 0.000000075 0.000000089 34 1 0.000000006 0.000000049 0.000000042 35 1 -0.000000010 -0.000000107 -0.000000206 36 1 -0.000000154 -0.000000370 -0.000000306 37 1 -0.000000263 -0.000000256 -0.000000179 38 1 -0.000000281 -0.000000143 -0.000000115 39 1 -0.000000016 0.000000166 0.000000129 40 1 0.000000088 0.000000058 -0.000000045 41 1 0.000000268 0.000000202 0.000000179 42 1 0.000000291 0.000000201 0.000000042 43 1 0.000000110 -0.000000023 -0.000000086 44 1 -0.000000091 -0.000000082 -0.000000019 45 1 -0.000000155 -0.000000086 -0.000000009 46 1 0.000000299 -0.000000062 -0.000000107 47 1 0.000000347 -0.000000118 -0.000000271 48 1 0.000000372 -0.000000085 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000535 RMS 0.000000194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000063 Search for a local minimum. Step number 122 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 DE= -1.00D-11 DEPred=-3.77D-11 R= 2.66D-01 Trust test= 2.66D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00196 0.00234 0.00318 0.00417 0.00562 Eigenvalues --- 0.00777 0.00862 0.01112 0.01364 0.01481 Eigenvalues --- 0.01661 0.01762 0.01887 0.01945 0.02029 Eigenvalues --- 0.02068 0.02100 0.02164 0.02172 0.02184 Eigenvalues --- 0.02205 0.02217 0.02244 0.02274 0.02315 Eigenvalues --- 0.02333 0.02371 0.02405 0.02553 0.02842 Eigenvalues --- 0.02856 0.03788 0.03953 0.04014 0.04835 Eigenvalues --- 0.04925 0.05117 0.05199 0.05359 0.05512 Eigenvalues --- 0.05562 0.06022 0.06179 0.06411 0.07853 Eigenvalues --- 0.07956 0.08568 0.08822 0.09663 0.11699 Eigenvalues --- 0.12975 0.13141 0.14588 0.14848 0.15181 Eigenvalues --- 0.15330 0.15549 0.15739 0.15812 0.15907 Eigenvalues --- 0.15935 0.15987 0.16055 0.16573 0.17605 Eigenvalues --- 0.18209 0.18831 0.19819 0.20316 0.20910 Eigenvalues --- 0.21911 0.22055 0.22382 0.22561 0.23061 Eigenvalues --- 0.23383 0.23488 0.23577 0.24082 0.24915 Eigenvalues --- 0.24994 0.25150 0.25883 0.26434 0.26765 Eigenvalues --- 0.27297 0.28265 0.30087 0.30872 0.31301 Eigenvalues --- 0.32202 0.32683 0.33619 0.34239 0.34484 Eigenvalues --- 0.34723 0.34789 0.35140 0.35432 0.35525 Eigenvalues --- 0.35552 0.35571 0.35702 0.35896 0.36058 Eigenvalues --- 0.36385 0.36549 0.36649 0.37446 0.38016 Eigenvalues --- 0.38243 0.39356 0.40057 0.41401 0.42168 Eigenvalues --- 0.42380 0.43334 0.43728 0.44010 0.44768 Eigenvalues --- 0.45398 0.46616 0.47194 0.47494 0.47809 Eigenvalues --- 0.48849 0.49044 0.49557 0.50934 0.51718 Eigenvalues --- 0.52819 0.53872 0.54890 0.56508 0.57512 Eigenvalues --- 0.62846 0.65710 1.29174 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-5.09008767D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95736848D-03 Quartic linear search produced a step of -0.43880. Iteration 1 RMS(Cart)= 0.00001775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 -0.00000 0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 -0.00000 -0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 0.00000 0.00000 0.00000 0.00000 2.65095 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55414 0.00000 0.00000 -0.00000 0.00000 2.55414 R8 2.54570 -0.00000 -0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 -0.00000 -0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 -0.00000 -0.00000 0.00000 0.00000 2.48936 R11 2.56827 -0.00000 0.00000 -0.00000 -0.00000 2.56827 R12 2.48546 0.00000 -0.00000 0.00000 0.00000 2.48546 R13 2.45421 -0.00000 -0.00000 -0.00000 -0.00000 2.45421 R14 2.60921 0.00000 0.00000 -0.00000 0.00000 2.60921 R15 2.18567 0.00000 0.00000 -0.00000 0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.93059 -0.00000 0.00000 0.00000 0.00000 2.93059 R19 2.06057 -0.00000 -0.00000 0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 0.00000 -0.00000 -0.00000 2.05881 R21 2.95057 -0.00000 -0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 -0.00000 -0.00000 0.00000 0.00000 2.87829 R23 2.89797 0.00000 -0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 -0.00000 -0.00000 0.00000 -0.00000 2.84359 R25 2.06385 0.00000 0.00000 0.00000 0.00000 2.06386 R26 2.06136 0.00000 -0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 0.00000 0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 -0.00000 -0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 0.00000 0.00000 0.00000 0.00000 2.78286 R32 2.71120 -0.00000 -0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 0.00000 -0.00000 0.00000 0.00000 2.64195 R34 2.64076 0.00000 0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 -0.00000 -0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 -0.00000 -0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 -0.00000 -0.00000 -0.00000 2.63929 R40 2.61617 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 -0.00000 -0.00000 -0.00000 -0.00000 2.04824 R42 2.04644 0.00000 0.00000 -0.00000 0.00000 2.04644 R43 2.62958 0.00000 0.00000 -0.00000 0.00000 2.62958 R44 2.63054 -0.00000 -0.00000 0.00000 -0.00000 2.63054 R45 2.61577 0.00000 0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R47 2.61484 0.00000 0.00000 -0.00000 0.00000 2.61484 R48 2.62515 0.00000 0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 0.00000 0.00000 -0.00000 0.00000 2.61111 R51 2.04715 0.00000 -0.00000 0.00000 0.00000 2.04715 A1 1.55983 -0.00000 -0.00000 0.00000 -0.00000 1.55983 A2 1.87129 -0.00000 0.00000 0.00000 0.00000 1.87129 A3 1.91139 0.00000 0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 0.00000 -0.00000 0.00000 0.00000 2.10248 A5 2.26616 -0.00000 0.00000 -0.00000 0.00000 2.26616 A6 1.78736 -0.00000 -0.00000 0.00000 0.00000 1.78736 A7 1.78766 0.00000 0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 -0.00000 -0.00000 0.00000 0.00000 1.96260 A9 2.00995 -0.00000 0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 0.00000 -0.00000 0.00000 -0.00000 2.12365 A11 2.14956 0.00000 0.00000 0.00000 0.00000 2.14956 A12 1.92835 -0.00000 -0.00000 0.00000 0.00000 1.92835 A13 2.14303 0.00000 -0.00000 0.00000 0.00000 2.14303 A14 2.21180 0.00000 0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 0.00000 -0.00000 0.00000 -0.00000 1.95291 A16 1.91093 -0.00000 0.00000 0.00000 0.00000 1.91093 A17 1.85398 -0.00000 -0.00000 -0.00000 -0.00000 1.85398 A18 1.92479 -0.00000 0.00000 -0.00000 0.00000 1.92479 A19 1.91805 0.00000 0.00000 0.00000 0.00000 1.91806 A20 1.90135 0.00000 -0.00000 -0.00000 -0.00000 1.90135 A21 1.91807 0.00000 -0.00000 -0.00000 -0.00000 1.91807 A22 1.92542 0.00000 0.00000 -0.00000 -0.00000 1.92542 A23 1.86601 -0.00000 -0.00000 0.00000 -0.00000 1.86601 A24 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A25 1.90637 0.00000 0.00000 -0.00000 0.00000 1.90637 A26 1.92782 0.00000 -0.00000 0.00000 0.00000 1.92782 A27 1.93838 0.00000 0.00000 -0.00000 0.00000 1.93838 A28 1.92829 -0.00000 -0.00000 -0.00000 -0.00000 1.92829 A29 1.88523 -0.00000 -0.00000 0.00000 -0.00000 1.88523 A30 1.91050 -0.00000 0.00000 0.00000 0.00000 1.91051 A31 1.90815 -0.00000 0.00000 -0.00000 -0.00000 1.90815 A32 1.89248 0.00000 0.00000 0.00000 0.00000 1.89248 A33 1.91398 0.00000 0.00000 0.00000 0.00000 1.91399 A34 1.93145 -0.00000 -0.00000 -0.00000 -0.00000 1.93145 A35 1.93000 0.00000 0.00000 -0.00000 -0.00000 1.93000 A36 1.90149 -0.00000 -0.00000 0.00000 -0.00000 1.90149 A37 1.89358 -0.00000 -0.00000 0.00000 0.00000 1.89358 A38 1.89263 0.00000 0.00000 -0.00000 0.00000 1.89263 A39 1.98376 0.00000 0.00000 -0.00000 0.00000 1.98376 A40 2.13780 0.00000 0.00000 -0.00000 0.00000 2.13780 A41 2.16148 -0.00000 -0.00000 0.00000 -0.00000 2.16148 A42 1.92862 0.00000 0.00000 -0.00000 0.00000 1.92862 A43 2.11514 -0.00000 -0.00000 -0.00000 -0.00000 2.11514 A44 2.23918 0.00000 0.00000 0.00000 0.00000 2.23918 A45 1.98988 -0.00000 -0.00000 -0.00000 -0.00000 1.98987 A46 2.08302 -0.00000 -0.00000 -0.00000 -0.00000 2.08302 A47 2.21023 0.00000 0.00000 0.00000 0.00000 2.21023 A48 2.11537 0.00000 0.00000 0.00000 0.00000 2.11537 A49 2.09193 0.00000 0.00000 -0.00000 -0.00000 2.09193 A50 2.07588 -0.00000 -0.00000 -0.00000 -0.00000 2.07588 A51 2.10804 -0.00000 0.00000 0.00000 0.00000 2.10804 A52 2.09622 -0.00000 0.00000 0.00000 0.00000 2.09622 A53 2.07874 0.00000 -0.00000 -0.00000 -0.00000 2.07874 A54 2.09142 0.00000 0.00000 0.00000 0.00000 2.09142 A55 2.10213 -0.00000 -0.00000 -0.00000 -0.00000 2.10213 A56 2.08959 -0.00000 0.00000 0.00000 0.00000 2.08960 A57 2.09402 0.00000 0.00000 -0.00000 -0.00000 2.09402 A58 2.09750 -0.00000 -0.00000 0.00000 0.00000 2.09751 A59 2.09166 0.00000 -0.00000 -0.00000 -0.00000 2.09166 A60 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A61 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A62 2.10055 -0.00000 -0.00000 -0.00000 -0.00000 2.10055 A63 2.10640 -0.00000 0.00000 0.00000 0.00000 2.10640 A64 2.08099 -0.00000 -0.00000 -0.00000 -0.00000 2.08099 A65 2.09578 0.00000 -0.00000 -0.00000 -0.00000 2.09578 A66 2.10508 -0.00000 0.00000 0.00000 0.00000 2.10508 A67 2.13234 -0.00000 -0.00000 -0.00000 -0.00000 2.13234 A68 2.04530 0.00000 0.00000 -0.00000 -0.00000 2.04530 A69 2.09118 -0.00000 -0.00000 0.00000 0.00000 2.09118 A70 2.09001 -0.00000 -0.00000 -0.00000 -0.00000 2.09001 A71 2.10194 0.00000 0.00000 -0.00000 0.00000 2.10194 A72 2.07174 0.00000 0.00000 -0.00000 -0.00000 2.07174 A73 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A74 2.13734 -0.00000 -0.00000 0.00000 -0.00000 2.13734 A75 2.06441 0.00000 0.00000 -0.00000 0.00000 2.06441 A76 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A77 2.12621 -0.00000 -0.00000 -0.00000 -0.00000 2.12621 A78 2.07805 0.00000 0.00000 -0.00000 -0.00000 2.07805 A79 2.12719 -0.00000 -0.00000 -0.00000 -0.00000 2.12719 A80 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A81 2.07980 -0.00000 -0.00000 -0.00000 -0.00000 2.07980 A82 2.05327 0.00000 0.00000 -0.00000 0.00000 2.05327 A83 2.15009 -0.00000 -0.00000 0.00000 0.00000 2.15009 A84 3.13950 0.00000 -0.00000 -0.00000 -0.00000 3.13950 A85 3.14453 0.00000 0.00000 -0.00000 0.00000 3.14453 D1 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D2 3.12333 -0.00000 0.00000 0.00000 0.00000 3.12333 D3 0.00786 0.00000 0.00000 0.00000 0.00000 0.00786 D4 -3.11158 0.00000 -0.00000 0.00000 0.00000 -3.11157 D5 1.15827 -0.00000 0.00001 0.00000 0.00001 1.15827 D6 -0.96102 0.00000 0.00001 0.00000 0.00001 -0.96101 D7 -3.05788 0.00000 0.00001 0.00000 0.00001 -3.05787 D8 0.00897 0.00000 0.00000 0.00000 0.00000 0.00897 D9 3.07335 0.00000 0.00000 0.00000 0.00000 3.07335 D10 -0.01111 -0.00000 -0.00000 -0.00000 -0.00000 -0.01112 D11 3.13155 -0.00000 -0.00000 0.00000 -0.00000 3.13155 D12 -3.06600 -0.00000 -0.00000 -0.00000 -0.00000 -3.06601 D13 0.07666 -0.00000 -0.00000 0.00000 -0.00000 0.07666 D14 -1.59050 -0.00000 -0.00001 -0.00001 -0.00002 -1.59052 D15 2.55322 -0.00000 -0.00001 -0.00001 -0.00002 2.55320 D16 0.50267 -0.00000 -0.00001 -0.00001 -0.00002 0.50265 D17 1.45626 -0.00000 -0.00000 -0.00001 -0.00002 1.45624 D18 -0.68321 -0.00000 -0.00000 -0.00001 -0.00002 -0.68323 D19 -2.73376 -0.00000 -0.00000 -0.00001 -0.00002 -2.73378 D20 -0.00429 -0.00000 -0.00000 -0.00000 -0.00000 -0.00429 D21 3.13073 0.00000 0.00000 0.00000 0.00000 3.13073 D22 -0.00208 0.00000 -0.00000 -0.00000 -0.00000 -0.00208 D23 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D24 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D25 -3.13491 0.00000 0.00000 -0.00000 -0.00000 -3.13491 D26 -0.00636 0.00000 -0.00000 0.00000 0.00000 -0.00636 D27 -3.13030 0.00000 -0.00000 -0.00000 -0.00001 -3.13030 D28 0.01277 0.00000 0.00000 0.00000 0.00000 0.01278 D29 -3.13988 -0.00000 0.00000 0.00000 0.00000 -3.13988 D30 0.88829 -0.00000 -0.00000 -0.00001 -0.00001 0.88829 D31 3.01118 0.00000 -0.00000 -0.00001 -0.00001 3.01117 D32 -1.15368 0.00000 -0.00000 -0.00001 -0.00001 -1.15368 D33 3.01985 -0.00000 -0.00000 -0.00000 -0.00001 3.01984 D34 -1.14045 -0.00000 -0.00000 -0.00001 -0.00001 -1.14046 D35 0.97788 -0.00000 -0.00000 -0.00000 -0.00001 0.97787 D36 -1.16693 -0.00000 -0.00000 -0.00000 -0.00001 -1.16693 D37 0.95596 0.00000 -0.00000 -0.00001 -0.00001 0.95595 D38 3.07429 0.00000 -0.00000 -0.00000 -0.00001 3.07428 D39 -1.01743 -0.00000 0.00000 -0.00000 0.00000 -1.01743 D40 1.10609 -0.00000 0.00000 -0.00000 0.00000 1.10609 D41 -3.10976 -0.00000 0.00000 -0.00000 0.00000 -3.10976 D42 -3.13593 -0.00000 0.00000 -0.00000 0.00000 -3.13592 D43 -1.01240 -0.00000 0.00000 -0.00000 0.00000 -1.01240 D44 1.05493 -0.00000 0.00000 -0.00000 0.00000 1.05493 D45 1.04181 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-0.00000 -0.00000 -0.00000 -3.13129 D82 0.00515 0.00000 -0.00000 -0.00000 -0.00000 0.00514 D83 0.00936 -0.00000 -0.00000 0.00000 -0.00000 0.00936 D84 -3.13739 -0.00000 -0.00000 -0.00000 -0.00000 -3.13739 D85 0.00666 0.00000 -0.00000 -0.00000 -0.00000 0.00666 D86 3.13845 0.00000 -0.00000 -0.00000 -0.00000 3.13845 D87 -3.11430 -0.00000 -0.00000 -0.00000 -0.00000 -3.11430 D88 0.01750 -0.00000 -0.00000 -0.00000 -0.00000 0.01749 D89 3.14112 0.00000 -0.00000 -0.00000 -0.00000 3.14112 D90 0.00251 -0.00000 -0.00000 0.00000 -0.00000 0.00251 D91 0.00926 0.00000 -0.00000 -0.00000 -0.00000 0.00926 D92 -3.12936 0.00000 -0.00000 0.00000 -0.00000 -3.12936 D93 3.13895 -0.00000 0.00000 0.00000 0.00000 3.13896 D94 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D95 -0.00562 -0.00000 0.00000 0.00000 0.00000 -0.00562 D96 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D97 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D98 -3.13678 0.00000 -0.00000 0.00000 0.00000 -3.13678 D99 3.13962 -0.00000 0.00000 -0.00000 -0.00000 3.13962 D100 0.00323 -0.00000 -0.00000 0.00000 0.00000 0.00323 D101 -3.11103 -0.00000 -0.00000 0.00000 0.00000 -3.11103 D102 0.01924 -0.00000 -0.00000 0.00000 0.00000 0.01925 D103 -0.00132 -0.00000 -0.00000 0.00000 0.00000 -0.00132 D104 3.12895 -0.00000 0.00000 0.00000 0.00000 3.12895 D105 -0.02425 0.00000 0.00000 -0.00000 0.00000 -0.02424 D106 3.10847 0.00000 0.00000 -0.00001 -0.00000 3.10847 D107 -3.13342 0.00000 0.00000 0.00000 0.00000 -3.13342 D108 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D109 -3.14079 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D110 0.00246 0.00000 -0.00000 0.00000 0.00000 0.00246 D111 0.01220 -0.00000 -0.00000 0.00000 -0.00000 0.01220 D112 -3.12774 0.00000 -0.00000 0.00000 0.00000 -3.12774 D113 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D114 -0.00177 0.00000 0.00000 -0.00000 -0.00000 -0.00177 D115 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D116 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D117 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14016 0.00000 -0.00000 0.00000 0.00000 -3.14015 D120 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00162 D121 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D122 0.00165 -0.00000 -0.00000 0.00000 0.00000 0.00166 D123 -0.00727 -0.00000 -0.00000 -0.00000 -0.00000 -0.00727 D124 -3.14012 0.00000 -0.00000 0.00000 0.00000 -3.14011 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 0.000018 0.000004 NO Predicted change in Energy=-1.244559D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003740 7.876324 6.631008 2 9 0 -2.037052 10.798952 2.859996 3 9 0 2.342080 9.517174 -0.057496 4 8 0 1.068441 8.394039 4.422434 5 7 0 1.132486 11.116145 5.112599 6 7 0 2.111616 10.809787 5.992518 7 7 0 2.806329 12.410045 4.556787 8 7 0 -0.505568 7.375446 6.475023 9 7 0 3.789956 4.382656 12.017810 10 6 0 3.088046 11.611740 5.619994 11 6 0 1.571640 12.064892 4.263027 12 6 0 -0.112553 10.386943 5.120479 13 6 0 -0.073894 9.166376 4.164602 14 6 0 -1.363294 8.304962 4.347105 15 6 0 -1.347183 7.085084 3.417920 16 6 0 -1.492518 7.846374 5.774449 17 6 0 -2.215679 7.206278 8.006543 18 6 0 -0.890182 7.013005 7.750615 19 6 0 3.003302 4.831845 11.298682 20 6 0 0.112423 6.461164 8.677371 21 6 0 -0.129327 6.399362 10.052982 22 6 0 0.812314 5.864620 10.914023 23 6 0 2.024289 5.386492 10.408579 24 6 0 2.280225 5.453552 9.037215 25 6 0 1.330384 5.986961 8.182884 26 6 0 0.038760 9.658138 2.727457 27 6 0 1.155004 9.346419 1.957304 28 6 0 1.257128 9.832216 0.665173 29 6 0 0.283169 10.631465 0.093095 30 6 0 -0.835673 10.950810 0.852046 31 6 0 -0.934604 10.461777 2.140556 32 1 0 4.037275 11.627632 6.135887 33 1 0 0.962314 12.462242 3.463933 34 1 0 0.964569 8.014201 5.312964 35 1 0 -2.224909 8.931409 4.106343 36 1 0 -2.763559 6.975165 8.907065 37 1 0 -1.054936 6.790244 10.460616 38 1 0 0.620369 5.822079 11.979910 39 1 0 3.222364 5.085643 8.647584 40 1 0 1.524213 6.036161 7.118576 41 1 0 1.941988 8.734720 2.376201 42 1 0 0.407203 10.991427 -0.920757 43 1 0 -1.632941 11.572200 0.462450 44 1 0 -0.928070 11.056575 4.845679 45 1 0 -0.261686 10.050298 6.145847 46 1 0 -0.449558 6.493836 3.603911 47 1 0 -2.225785 6.459112 3.588402 48 1 0 -1.344535 7.399026 2.372577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867933 0.000000 3 F 8.718157 5.415858 0.000000 4 O 4.661382 4.227163 4.790967 0.000000 5 N 5.469038 3.901385 5.545242 2.808966 0.000000 6 N 5.931251 5.198486 6.190851 3.064183 1.351594 7 N 7.655973 5.378946 5.465880 4.377969 2.187431 8 N 2.552660 5.209055 7.441096 2.779956 4.304910 9 N 9.347602 12.609061 13.201236 9.010414 10.004197 10 C 7.217017 5.877486 6.097341 3.983285 2.080211 11 C 6.639695 4.073544 5.074580 3.708610 1.347127 12 C 4.116294 2.997204 5.795959 2.419438 1.442886 13 C 4.041212 2.867280 4.877100 1.402822 2.481058 14 C 2.844470 2.980843 5.882156 2.434531 3.836358 15 C 3.700565 3.818379 5.621765 2.925346 5.026942 16 C 1.737349 4.184288 7.176859 2.947268 4.245008 17 C 1.721075 6.279026 9.546839 5.004204 5.905267 18 C 2.542827 6.290219 8.813908 4.101249 5.280726 19 C 8.193936 11.498824 12.302533 7.982212 9.014433 20 C 3.987575 7.568256 9.518849 4.770164 5.951216 21 C 4.706758 8.644932 10.865099 6.092327 6.946048 22 C 6.078934 9.865793 11.664286 6.971677 7.831828 23 C 6.763903 10.137570 11.256210 6.767046 7.853129 24 C 6.291259 9.239600 9.961456 5.604559 6.984616 25 C 4.976208 7.926413 9.021630 4.472541 5.981165 26 C 5.260169 2.372344 3.616784 2.351837 3.001820 27 C 6.426495 3.621316 2.344723 2.644124 3.617779 28 C 7.587602 4.074733 1.341128 4.027526 4.630724 29 C 7.819135 3.614861 2.345941 4.936183 5.113871 30 C 6.895606 2.344832 3.602873 4.786481 4.696094 31 C 5.579431 1.358923 4.057138 3.673513 3.678872 32 H 7.993332 6.950944 6.759120 4.712326 3.121944 33 H 6.840365 3.482453 4.793500 4.180941 2.135190 34 H 4.183746 4.773009 5.744415 0.973709 3.112940 35 H 2.844945 2.253084 6.207904 3.351840 4.130099 36 H 2.459718 7.191398 10.625099 6.067070 6.835558 37 H 4.432077 8.648914 11.384487 6.598524 7.217999 38 H 6.779737 10.723991 12.708940 7.995698 8.686159 39 H 7.114693 9.685016 9.807741 5.782453 7.295934 40 H 4.911851 7.314526 8.017629 3.610609 5.475730 41 H 6.580308 4.508644 2.587506 2.250826 3.716767 42 H 8.852545 4.506165 2.581160 5.977738 6.078074 43 H 7.320499 2.551362 4.504916 5.751491 5.429500 44 H 4.196404 2.288919 6.091368 3.354742 2.078626 45 H 3.532762 3.809098 6.748725 2.735431 2.036503 46 H 4.195048 4.648394 5.508150 2.566139 5.113193 47 H 3.445454 4.404589 6.596189 3.910432 5.940464 48 H 4.595107 3.503805 4.897237 3.318797 5.240260 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344786 6.324198 0.000000 9 N 8.968221 11.003334 7.624356 0.000000 10 C 1.317315 1.359067 5.620616 9.679069 0.000000 11 C 2.204087 1.315250 5.585573 11.138866 2.084752 12 C 2.426144 3.595909 3.325413 9.942546 3.463160 13 C 3.289153 4.355557 2.954965 9.974276 4.253920 14 C 4.588739 5.855034 2.475425 10.038934 5.689416 15 C 5.697829 6.848642 3.184102 10.375520 6.709024 16 C 4.671097 6.386695 1.298710 8.881522 5.931560 17 C 5.980557 8.012526 2.301880 7.754402 7.296109 18 C 5.149491 7.279614 1.380734 6.857943 6.443152 19 C 8.042778 10.145002 6.484579 1.156607 8.844301 20 C 5.487781 7.721757 2.463364 5.385441 6.688073 21 C 6.400081 8.657629 3.727746 4.825809 7.561200 22 C 7.096765 9.339868 4.870742 3.504413 8.138494 23 C 6.994381 9.175258 5.082222 2.591310 7.925645 24 C 6.163429 8.291188 4.244896 3.508569 7.088952 25 C 5.354221 7.522168 2.866252 4.830108 6.426191 26 C 4.035300 4.310323 4.421677 11.323111 4.634811 27 C 4.397671 4.343961 5.201156 11.523702 4.720555 28 C 5.483283 4.918322 6.549593 12.845049 5.573977 29 C 6.178852 5.427176 7.207827 13.912009 6.274941 30 C 5.927129 5.396171 6.671587 13.755413 6.210132 31 C 4.923228 4.860916 5.338269 12.523471 5.441564 32 H 2.097043 2.149640 6.231655 9.335302 1.080478 33 H 3.231910 2.144165 6.090718 12.101408 3.144946 34 H 3.097226 4.825694 1.979821 8.131783 4.188760 35 H 5.088360 6.133283 3.314784 10.929824 6.140261 36 H 6.853192 8.915520 3.342690 7.703661 8.157447 37 H 6.793208 9.019242 4.065614 5.629770 7.990165 38 H 7.934099 10.162799 5.829620 3.481330 8.947521 39 H 6.406947 8.399677 4.884741 3.489237 7.195435 40 H 4.939692 6.988060 2.515523 5.645366 5.981505 41 H 4.172820 4.360053 4.963718 10.738532 4.484740 42 H 7.122597 6.145875 8.282876 14.917285 7.095994 43 H 6.721952 6.096942 7.418541 14.650041 6.992106 44 H 3.258194 3.982596 4.047714 10.873842 4.127585 45 H 2.496576 4.184045 2.706044 9.111417 3.733005 46 H 5.558101 6.819847 3.003940 9.655271 6.540044 47 H 6.597060 7.853251 3.483015 10.561994 7.675529 48 H 6.056587 6.863728 4.187420 11.335431 6.923905 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334496 1.550799 0.000000 14 C 4.770532 2.548942 1.561376 0.000000 15 C 5.833715 3.914754 2.551584 1.533541 0.000000 16 C 5.428568 2.964198 2.519227 1.504764 2.480709 17 C 7.208595 4.782169 4.815573 3.914736 4.671664 18 C 6.614031 4.348078 4.261786 3.671086 4.357326 19 C 10.191520 8.873436 8.896763 8.913705 9.279559 20 C 7.281313 5.302249 5.264786 4.932397 5.493774 21 C 8.277385 6.342765 6.506339 6.140930 6.780666 22 C 9.124456 7.407560 7.565820 7.335731 7.895854 23 C 9.087009 7.585158 7.594547 7.532241 7.944895 24 C 8.185644 6.738290 6.562719 6.588088 6.884508 25 C 7.236348 5.551598 5.312934 5.228980 5.574955 26 C 3.240395 2.506113 1.523124 2.533791 3.003029 27 C 3.588878 3.563014 2.532740 3.624583 3.675319 28 C 4.245976 4.693985 3.802758 4.770297 4.680468 29 C 4.593822 5.048859 4.341791 5.120552 5.127312 30 C 4.321010 4.365818 3.838951 4.415238 4.667889 31 C 3.654603 3.092137 2.552577 3.115201 3.633722 32 H 3.127004 4.448756 5.181259 6.588324 7.550793 33 H 1.080609 2.864673 3.525252 4.844731 5.852327 34 H 4.228356 2.612881 1.929934 2.537001 3.130279 35 H 4.925145 2.758459 2.164595 1.092145 2.157138 36 H 8.140416 5.745111 5.875939 4.952004 5.670002 37 H 8.551662 6.507026 6.800605 6.305908 7.054921 38 H 9.971355 8.272059 8.529089 8.267971 8.875478 39 H 8.405899 7.187901 6.900349 7.063030 7.226888 40 H 6.670982 5.059713 4.591095 4.600675 4.800001 41 H 3.845428 3.805528 2.729192 3.872214 3.824280 42 H 5.420319 6.093609 5.424310 6.172691 6.096023 43 H 4.995646 5.041195 4.682366 5.083119 5.380583 44 H 2.757669 1.090408 2.183194 2.830083 4.241096 45 H 3.311297 1.089473 2.177594 2.737739 4.172816 46 H 5.962914 4.191639 2.756441 2.160423 1.090824 47 H 6.804435 4.716023 3.505984 2.174094 1.092176 48 H 5.817919 4.242216 2.819470 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734141 6.611647 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228845 0.000000 21 C 4.717836 3.031813 2.501270 3.717827 1.398058 22 C 5.971166 4.407065 3.771529 2.452552 2.418330 23 C 6.316179 5.201800 4.266669 1.434706 2.794143 24 C 5.532163 4.934317 3.760148 2.454301 2.417465 25 C 4.150512 3.753983 2.484056 3.720369 1.397432 26 C 3.861536 6.242024 5.752545 10.273632 6.754816 27 C 4.881609 7.248104 6.571915 10.538450 7.387217 28 C 6.132603 8.535318 7.922271 11.879577 8.767535 29 C 6.571725 8.977684 8.550299 12.907358 9.545175 30 C 5.856536 8.192239 7.943522 12.700853 9.071468 31 C 4.511848 6.830024 6.585496 11.448778 7.735058 32 H 6.708737 7.883347 6.941323 8.596876 6.968213 33 H 5.715848 7.639379 7.176460 11.125282 7.994698 34 H 2.505676 4.245243 3.222520 7.079029 3.802278 35 H 2.120441 4.264706 4.329259 9.791340 5.697326 36 H 3.491108 1.079132 2.201897 6.600783 2.930568 37 H 4.823593 2.746430 2.724128 4.583337 2.156613 38 H 6.860744 5.074132 4.646182 2.668896 3.401941 39 H 6.173059 5.871996 4.629504 2.672213 3.400688 40 H 3.766194 4.018016 2.680111 4.594711 2.145605 41 H 4.912543 7.164013 6.314255 9.796402 6.944142 42 H 7.637151 10.045076 9.628278 13.928204 10.617638 43 H 6.489902 8.735800 8.628749 13.577594 9.831273 44 H 3.389190 5.145269 4.979011 9.790005 6.073080 45 H 2.551503 3.920298 3.492197 8.027709 4.407999 46 H 2.761949 4.796866 4.202242 8.596160 5.104595 47 H 2.690907 4.480885 4.406206 9.457260 5.600431 48 H 3.434349 5.704176 5.410984 10.255216 6.538558 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396653 0.000000 25 C 2.407923 2.782532 2.407444 1.384415 0.000000 26 C 8.019425 9.055883 9.010490 7.906690 6.701307 27 C 8.710606 9.615777 9.373406 8.157553 7.076339 28 C 10.091466 10.999027 10.737177 9.503184 8.444367 29 C 10.829598 11.836185 11.702583 10.525981 9.386840 30 C 10.289404 11.394234 11.422274 10.340486 9.114428 31 C 8.930743 10.057797 10.142671 9.109409 7.852635 32 H 7.748484 8.151273 7.826867 7.044443 6.582904 33 H 9.020297 9.952635 9.971065 9.050972 8.020801 34 H 5.125630 6.001311 5.830365 4.707220 3.532699 35 H 6.794500 8.060671 8.386912 7.530286 6.158576 36 H 2.929821 4.248301 5.263261 5.269915 4.273331 37 H 1.084300 2.132834 3.384502 3.864727 3.394566 38 H 2.146707 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398807 2.151046 1.083879 2.146604 40 H 3.387749 3.865442 3.390615 2.142933 1.082932 41 H 8.287171 9.077887 8.702672 7.433005 6.453046 42 H 11.907891 12.903886 12.743003 11.547184 10.429440 43 H 10.999882 12.156937 12.270445 11.237318 9.979043 44 H 7.031617 8.173747 8.474204 7.697792 6.475997 45 H 5.349070 6.434973 6.719201 5.995948 4.816110 46 H 6.457707 7.444862 7.324591 6.168849 4.938837 47 H 6.796286 7.952873 8.107309 7.141767 5.829110 48 H 7.839941 8.942186 8.942964 7.832059 6.550480 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439837 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375724 2.716025 2.388276 1.381738 32 H 5.611098 5.565247 6.393860 7.183383 7.219604 33 H 3.042754 3.466327 3.851884 3.895579 3.512712 34 H 3.200702 3.615457 4.999273 5.878895 5.635986 35 H 2.748392 4.026713 4.977719 5.028599 4.074115 36 H 7.296498 8.323291 9.605074 10.016843 9.187265 37 H 8.320019 9.150092 10.514273 11.136920 10.472965 38 H 10.033020 10.637643 12.021228 12.827325 12.339096 39 H 8.129634 8.196831 9.492681 10.610103 10.565901 40 H 5.882789 6.142707 7.491847 8.486129 8.306157 41 H 2.144379 1.081201 2.145029 3.400279 3.866459 42 H 3.901651 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166306 1.083303 44 H 2.716109 3.950512 4.873476 4.922892 3.996102 45 H 3.453903 4.477316 5.691410 6.104951 5.400437 46 H 3.319553 3.663764 4.763795 5.475645 5.252282 47 H 4.012874 4.735690 5.661606 5.993376 5.440166 48 H 2.672645 3.195698 3.950227 4.277162 3.896938 31 32 33 34 35 31 C 0.000000 32 H 6.483939 0.000000 33 H 3.058021 4.158280 0.000000 34 H 4.434147 4.814104 4.817052 0.000000 35 H 2.805572 7.113621 4.799778 3.531284 0.000000 36 H 7.828613 8.693459 8.580084 5.281676 5.211906 37 H 9.094945 8.248285 9.230083 5.663461 6.806629 38 H 10.988977 8.918088 10.804192 7.026524 8.930654 39 H 9.408752 7.054808 9.294745 4.979335 8.067562 40 H 7.100179 6.208518 7.413950 2.736070 5.613547 41 H 3.363486 5.185982 4.004666 3.177904 4.516094 42 H 3.384171 7.961055 4.657999 6.930642 6.036839 43 H 2.129966 8.021366 4.066501 6.552397 4.538961 44 H 2.769751 5.161917 2.731057 3.613375 2.597064 45 H 4.082217 4.579208 3.808978 2.518548 3.043967 46 H 4.256904 7.273131 6.134725 2.689262 3.057134 47 H 4.448003 8.510535 6.798312 3.945983 2.525968 48 H 3.098761 7.810729 5.669989 3.788968 2.475723 36 37 38 39 40 36 H 0.000000 37 H 2.316702 0.000000 38 H 4.714122 2.460131 0.000000 39 H 6.282428 4.948540 4.291516 0.000000 40 H 4.739769 4.288342 4.949276 2.474887 0.000000 41 H 8.239563 8.838569 10.122321 7.367861 5.472374 42 H 11.080171 12.219797 13.899453 11.591228 9.509639 43 H 9.681041 11.097951 13.068787 11.517197 9.215170 44 H 6.043326 7.053027 8.983032 8.205645 6.031941 45 H 4.831163 5.465750 7.258936 6.560876 4.499881 46 H 5.806007 6.889756 8.470735 6.395675 4.056859 47 H 5.370632 6.979101 8.883907 7.560692 5.167543 48 H 6.700211 8.116086 9.932193 8.098396 5.710659 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532340 0.000000 44 H 4.441460 5.919373 4.469386 0.000000 45 H 4.560390 7.160309 6.041319 1.774007 0.000000 46 H 3.499761 6.437001 6.087607 4.752847 4.375518 47 H 4.900832 6.914262 6.022185 4.939786 4.826472 48 H 3.547580 5.178800 4.598602 4.434788 4.737022 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338056 0.0735403 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1360300068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0949234186 Hartrees. 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-44707.chk" B after Tr= -0.000015 0.000008 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000332 -0.000000541 -0.000000375 2 9 -0.000000108 -0.000000180 -0.000000091 3 9 0.000000362 0.000000333 0.000000172 4 8 0.000000144 0.000000208 0.000000032 5 7 0.000000330 0.000000174 -0.000000174 6 7 -0.000000105 0.000000113 0.000000321 7 7 -0.000000314 -0.000000104 0.000000169 8 7 0.000000330 -0.000000083 -0.000000078 9 7 -0.000000080 0.000000133 0.000000087 10 6 -0.000000379 0.000000046 0.000000375 11 6 -0.000000547 0.000000777 0.000000413 12 6 -0.000000216 -0.000000091 -0.000000116 13 6 0.000000345 -0.000000179 0.000000322 14 6 0.000000024 0.000000012 -0.000000274 15 6 0.000000220 -0.000000252 -0.000000206 16 6 0.000000030 0.000000074 -0.000000084 17 6 -0.000000078 -0.000000260 -0.000000193 18 6 -0.000000012 -0.000000206 -0.000000153 19 6 0.000000140 -0.000000283 0.000000551 20 6 -0.000000147 -0.000000083 -0.000000038 21 6 -0.000000400 -0.000000014 -0.000000314 22 6 -0.000000525 -0.000000113 0.000000103 23 6 -0.000000144 0.000000148 -0.000000097 24 6 0.000000179 0.000000144 -0.000000233 25 6 -0.000000216 -0.000000076 -0.000000175 26 6 0.000000014 -0.000000057 0.000000048 27 6 0.000000221 0.000000080 0.000000206 28 6 0.000000254 0.000000222 0.000000008 29 6 0.000000279 0.000000155 0.000000015 30 6 0.000000161 0.000000076 -0.000000022 31 6 0.000000134 0.000000137 0.000000033 32 1 -0.000000366 0.000000278 0.000000371 33 1 -0.000000195 0.000000131 0.000000169 34 1 -0.000000055 0.000000184 -0.000000090 35 1 0.000000050 -0.000000078 -0.000000151 36 1 -0.000000105 -0.000000402 -0.000000211 37 1 -0.000000275 -0.000000228 -0.000000232 38 1 -0.000000276 -0.000000223 0.000000072 39 1 0.000000163 0.000000170 0.000000159 40 1 0.000000133 0.000000138 0.000000066 41 1 0.000000255 0.000000224 0.000000167 42 1 0.000000295 0.000000128 0.000000091 43 1 0.000000151 -0.000000083 -0.000000034 44 1 -0.000000215 -0.000000026 -0.000000016 45 1 -0.000000166 -0.000000209 0.000000037 46 1 0.000000357 -0.000000019 -0.000000148 47 1 0.000000341 -0.000000211 -0.000000261 48 1 0.000000343 -0.000000078 -0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000777 RMS 0.000000226 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 0.000000135 Search for a local minimum. Step number 123 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 DE= 5.91D-12 DEPred=-1.24D-11 R=-4.75D-01 Trust test=-4.75D-01 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00010 0.00041 0.00209 0.00285 0.00430 Eigenvalues --- 0.00550 0.00652 0.01291 0.01359 0.01444 Eigenvalues --- 0.01553 0.01697 0.01874 0.01896 0.01930 Eigenvalues --- 0.02008 0.02077 0.02145 0.02158 0.02178 Eigenvalues --- 0.02193 0.02199 0.02237 0.02241 0.02262 Eigenvalues --- 0.02303 0.02323 0.02358 0.02492 0.02640 Eigenvalues --- 0.02693 0.02762 0.03194 0.03738 0.04190 Eigenvalues --- 0.04678 0.04899 0.05025 0.05362 0.05535 Eigenvalues --- 0.05633 0.05707 0.06044 0.06190 0.06611 Eigenvalues --- 0.07368 0.08593 0.08655 0.09414 0.10768 Eigenvalues --- 0.11162 0.12737 0.13890 0.14696 0.14823 Eigenvalues --- 0.15359 0.15586 0.15672 0.15719 0.15850 Eigenvalues --- 0.15921 0.15967 0.16050 0.16494 0.17394 Eigenvalues --- 0.17978 0.18855 0.18981 0.20663 0.20770 Eigenvalues --- 0.20976 0.21890 0.21997 0.22299 0.22818 Eigenvalues --- 0.22872 0.23325 0.23786 0.23932 0.24302 Eigenvalues --- 0.24423 0.25028 0.25459 0.25782 0.26413 Eigenvalues --- 0.26892 0.27929 0.28958 0.30042 0.30707 Eigenvalues --- 0.30777 0.31914 0.33289 0.33790 0.34085 Eigenvalues --- 0.34379 0.34657 0.34844 0.35247 0.35408 Eigenvalues --- 0.35511 0.35529 0.35706 0.35794 0.35902 Eigenvalues --- 0.36031 0.36280 0.36618 0.36860 0.37095 Eigenvalues --- 0.38634 0.38926 0.39720 0.40438 0.41447 Eigenvalues --- 0.41878 0.42711 0.43576 0.44005 0.45058 Eigenvalues --- 0.45997 0.46098 0.46930 0.47692 0.47882 Eigenvalues --- 0.48139 0.48971 0.49702 0.50579 0.51398 Eigenvalues --- 0.51858 0.53669 0.54845 0.55854 0.57551 Eigenvalues --- 0.62323 0.64273 1.29009 Eigenvalue 1 is 9.68D-05 Eigenvector: D13 D14 D16 D15 D12 1 0.30289 0.28630 0.27371 0.26127 0.23212 D9 D6 A84 D7 D5 1 -0.20942 0.19432 -0.16961 0.16678 0.15100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.57591587D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.48240. Iteration 1 RMS(Cart)= 0.00010090 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 -0.00001 -0.00001 3.28310 R2 3.25236 -0.00000 0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 0.00000 0.00000 0.00001 0.00001 2.56800 R4 2.53436 0.00000 0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 -0.00000 -0.00000 0.00000 0.00000 2.65095 R6 1.84004 -0.00000 -0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 0.00000 -0.00000 -0.00001 -0.00001 2.55414 R8 2.54570 -0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 0.00000 0.00000 -0.00002 -0.00002 2.72664 R10 2.48936 -0.00000 -0.00000 -0.00000 -0.00000 2.48936 R11 2.56827 0.00000 0.00000 -0.00001 -0.00001 2.56826 R12 2.48546 -0.00000 -0.00000 0.00001 0.00001 2.48547 R13 2.45421 0.00000 0.00000 -0.00000 -0.00000 2.45420 R14 2.60921 0.00000 -0.00000 -0.00001 -0.00001 2.60920 R15 2.18567 0.00000 -0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 0.00000 -0.00000 0.00001 0.00001 2.04207 R18 2.93059 -0.00000 -0.00000 -0.00001 -0.00001 2.93057 R19 2.06057 0.00000 0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 0.00000 0.00000 -0.00001 -0.00001 2.05879 R21 2.95057 0.00000 0.00000 0.00001 0.00001 2.95058 R22 2.87829 -0.00000 -0.00000 -0.00001 -0.00001 2.87827 R23 2.89797 0.00000 0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 -0.00000 0.00000 -0.00001 -0.00001 2.84358 R25 2.06386 0.00000 -0.00000 0.00001 0.00001 2.06386 R26 2.06136 0.00000 0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 0.00000 0.00000 0.00001 0.00001 2.06392 R28 2.06258 0.00000 0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 0.00000 0.00000 0.00000 0.00000 2.57711 R30 2.03926 0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78286 -0.00000 -0.00000 0.00000 0.00000 2.78286 R32 2.71120 0.00000 0.00000 0.00000 0.00000 2.71121 R33 2.64195 -0.00000 -0.00000 0.00000 0.00000 2.64195 R34 2.64076 0.00000 0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 0.00000 0.00000 0.00000 0.00000 2.64087 R38 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 0.00000 0.00000 0.00001 0.00001 2.63930 R40 2.61616 0.00000 0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 -0.00000 -0.00000 0.00000 0.00000 2.04645 R43 2.62958 0.00000 -0.00000 -0.00001 -0.00001 2.62957 R44 2.63054 -0.00000 0.00000 0.00000 0.00000 2.63054 R45 2.61577 0.00000 0.00000 -0.00001 -0.00001 2.61577 R46 2.04317 0.00000 -0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 -0.00000 -0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 0.00000 0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 0.00000 -0.00000 0.00000 0.00000 2.61111 R51 2.04715 -0.00000 -0.00000 0.00001 0.00001 2.04715 A1 1.55983 -0.00000 0.00000 -0.00000 -0.00000 1.55983 A2 1.87129 -0.00000 -0.00000 0.00001 0.00001 1.87131 A3 1.91139 0.00000 0.00000 0.00001 0.00001 1.91140 A4 2.10248 -0.00000 -0.00000 -0.00001 -0.00001 2.10247 A5 2.26616 0.00000 -0.00000 0.00000 0.00000 2.26616 A6 1.78736 -0.00000 -0.00000 -0.00000 -0.00001 1.78735 A7 1.78766 0.00000 0.00000 0.00000 0.00000 1.78767 A8 1.96260 -0.00000 -0.00000 -0.00001 -0.00001 1.96259 A9 2.00995 0.00000 0.00000 0.00001 0.00001 2.00996 A10 2.12365 -0.00000 0.00000 -0.00001 -0.00001 2.12364 A11 2.14956 0.00000 -0.00000 0.00000 0.00000 2.14957 A12 1.92835 -0.00000 -0.00000 -0.00001 -0.00001 1.92834 A13 2.14303 0.00000 -0.00000 0.00001 0.00001 2.14304 A14 2.21180 0.00000 0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 -0.00000 0.00000 -0.00001 -0.00001 1.95291 A16 1.91093 0.00000 -0.00000 -0.00000 -0.00000 1.91093 A17 1.85398 0.00000 0.00000 -0.00001 -0.00001 1.85397 A18 1.92479 0.00000 -0.00000 0.00001 0.00001 1.92481 A19 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91805 A20 1.90135 -0.00000 0.00000 0.00001 0.00001 1.90136 A21 1.91807 -0.00000 0.00000 0.00000 0.00000 1.91807 A22 1.92542 0.00000 0.00000 0.00001 0.00001 1.92543 A23 1.86601 0.00000 0.00000 -0.00001 -0.00001 1.86600 A24 1.91940 0.00000 0.00000 -0.00002 -0.00002 1.91939 A25 1.90637 0.00000 -0.00000 0.00001 0.00001 1.90638 A26 1.92782 -0.00000 -0.00000 0.00001 0.00000 1.92783 A27 1.93838 -0.00000 -0.00000 0.00002 0.00002 1.93840 A28 1.92829 0.00000 0.00000 -0.00002 -0.00002 1.92827 A29 1.88523 0.00000 0.00000 0.00001 0.00001 1.88524 A30 1.91051 -0.00000 -0.00000 0.00000 -0.00000 1.91051 A31 1.90815 0.00000 0.00000 -0.00000 -0.00000 1.90815 A32 1.89248 -0.00000 -0.00000 -0.00000 -0.00000 1.89248 A33 1.91399 -0.00000 -0.00000 0.00001 0.00001 1.91399 A34 1.93145 0.00000 0.00000 -0.00000 -0.00000 1.93144 A35 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A36 1.90149 -0.00000 0.00000 -0.00001 -0.00001 1.90149 A37 1.89358 -0.00000 -0.00000 0.00000 0.00000 1.89358 A38 1.89263 -0.00000 -0.00000 -0.00000 -0.00000 1.89262 A39 1.98376 0.00000 -0.00000 0.00001 0.00001 1.98377 A40 2.13780 -0.00000 -0.00000 0.00000 0.00000 2.13780 A41 2.16148 0.00000 0.00000 -0.00001 -0.00001 2.16147 A42 1.92862 0.00000 -0.00000 -0.00000 -0.00000 1.92862 A43 2.11514 0.00000 0.00000 0.00000 0.00000 2.11514 A44 2.23918 -0.00000 -0.00000 0.00000 -0.00000 2.23918 A45 1.98987 0.00000 0.00000 0.00000 0.00000 1.98988 A46 2.08302 0.00000 0.00000 0.00001 0.00001 2.08303 A47 2.21023 -0.00000 -0.00000 -0.00001 -0.00001 2.21022 A48 2.11537 -0.00000 -0.00000 0.00000 0.00000 2.11538 A49 2.09193 0.00000 0.00000 -0.00001 -0.00001 2.09192 A50 2.07588 0.00000 0.00000 0.00000 0.00000 2.07589 A51 2.10804 -0.00000 -0.00000 -0.00000 -0.00000 2.10804 A52 2.09622 -0.00000 -0.00000 0.00000 0.00000 2.09622 A53 2.07874 0.00000 0.00000 0.00000 0.00000 2.07874 A54 2.09142 -0.00000 -0.00000 -0.00000 -0.00000 2.09142 A55 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A56 2.08960 -0.00000 -0.00000 -0.00000 -0.00000 2.08959 A57 2.09402 0.00000 0.00000 0.00001 0.00001 2.09403 A58 2.09751 -0.00000 -0.00000 -0.00001 -0.00001 2.09750 A59 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A60 2.09290 -0.00000 -0.00000 -0.00000 -0.00000 2.09290 A61 2.08973 -0.00000 -0.00000 -0.00000 -0.00000 2.08973 A62 2.10055 0.00000 0.00000 0.00000 0.00000 2.10055 A63 2.10640 -0.00000 -0.00000 -0.00000 -0.00000 2.10640 A64 2.08099 0.00000 0.00000 -0.00000 -0.00000 2.08099 A65 2.09578 -0.00000 0.00000 0.00000 0.00000 2.09578 A66 2.10508 -0.00000 -0.00000 -0.00000 -0.00000 2.10508 A67 2.13234 0.00000 0.00000 0.00001 0.00001 2.13235 A68 2.04530 0.00000 0.00000 -0.00000 -0.00000 2.04530 A69 2.09118 -0.00000 -0.00000 -0.00000 -0.00000 2.09118 A70 2.09001 -0.00000 0.00000 -0.00001 -0.00001 2.09000 A71 2.10194 0.00000 -0.00000 0.00001 0.00001 2.10195 A72 2.07174 0.00000 0.00000 -0.00000 -0.00000 2.07173 A73 2.07411 0.00000 -0.00000 -0.00000 -0.00000 2.07410 A74 2.13734 -0.00000 0.00000 0.00000 0.00000 2.13735 A75 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 A76 2.09257 -0.00000 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-0.00001 -0.00001 3.14122 D119 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D120 0.00162 0.00000 0.00000 -0.00001 -0.00001 0.00161 D121 3.13450 0.00000 0.00000 -0.00002 -0.00002 3.13448 D122 0.00166 -0.00000 -0.00000 -0.00002 -0.00002 0.00164 D123 -0.00727 0.00000 0.00000 -0.00002 -0.00002 -0.00729 D124 -3.14011 -0.00000 -0.00000 -0.00001 -0.00001 -3.14013 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000417 0.000006 NO RMS Displacement 0.000101 0.000004 NO Predicted change in Energy=-4.029607D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003717 7.876416 6.631066 2 9 0 -2.037058 10.798939 2.859889 3 9 0 2.342211 9.517103 -0.057368 4 8 0 1.068435 8.394149 4.422524 5 7 0 1.132376 11.116244 5.112627 6 7 0 2.111501 10.809818 5.992522 7 7 0 2.806272 12.410070 4.556813 8 7 0 -0.505552 7.375508 6.475028 9 7 0 3.789926 4.382444 12.017720 10 6 0 3.087963 11.611726 5.619995 11 6 0 1.571557 12.064990 4.263064 12 6 0 -0.112649 10.387036 5.120462 13 6 0 -0.073917 9.166442 4.164634 14 6 0 -1.363309 8.305011 4.347136 15 6 0 -1.347197 7.085116 3.417973 16 6 0 -1.492515 7.846449 5.774482 17 6 0 -2.215642 7.206325 8.006570 18 6 0 -0.890145 7.013067 7.750622 19 6 0 3.003318 4.831675 11.298571 20 6 0 0.112461 6.461192 8.677358 21 6 0 -0.129267 6.399377 10.052972 22 6 0 0.812364 5.864572 10.913985 23 6 0 2.024314 5.386410 10.408510 24 6 0 2.280238 5.453510 9.037142 25 6 0 1.330400 5.986968 8.182840 26 6 0 0.038777 9.658141 2.727478 27 6 0 1.155058 9.346414 1.957385 28 6 0 1.257211 9.832136 0.665232 29 6 0 0.283246 10.631310 0.093065 30 6 0 -0.835629 10.950675 0.851954 31 6 0 -0.934585 10.461726 2.140497 32 1 0 4.037198 11.627557 6.135875 33 1 0 0.962237 12.462402 3.463987 34 1 0 0.964529 8.014278 5.313036 35 1 0 -2.224939 8.931442 4.106372 36 1 0 -2.763512 6.975183 8.907092 37 1 0 -1.054849 6.790298 10.460630 38 1 0 0.620435 5.822011 11.979874 39 1 0 3.222358 5.085575 8.647489 40 1 0 1.524212 6.036194 7.118529 41 1 0 1.942040 8.734766 2.376354 42 1 0 0.407298 10.991206 -0.920808 43 1 0 -1.632902 11.572018 0.462287 44 1 0 -0.928155 11.056654 4.845605 45 1 0 -0.261820 10.050420 6.145828 46 1 0 -0.449577 6.493864 3.603971 47 1 0 -2.225801 6.459146 3.588471 48 1 0 -1.344556 7.399037 2.372624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867992 0.000000 3 F 8.718139 5.415855 0.000000 4 O 4.661343 4.227166 4.790925 0.000000 5 N 5.468949 3.901387 5.545250 2.808938 0.000000 6 N 5.931107 5.198466 6.190760 3.064039 1.351591 7 N 7.655880 5.378953 5.465828 4.377868 2.187428 8 N 2.552662 5.209090 7.440993 2.779898 4.304887 9 N 9.347591 12.609164 13.201073 9.010399 10.004346 10 C 7.216880 5.877469 6.097216 3.983119 2.080203 11 C 6.639632 4.073559 5.074620 3.708590 1.347129 12 C 4.116237 2.997200 5.795950 2.419437 1.442877 13 C 4.041186 2.867286 4.877083 1.402822 2.481040 14 C 2.844463 2.980859 5.882151 2.434545 3.836334 15 C 3.700565 3.818357 5.621769 2.925401 5.026940 16 C 1.737344 4.184325 7.176816 2.947241 4.244957 17 C 1.721074 6.279100 9.546770 5.004146 5.905218 18 C 2.542826 6.290271 8.813798 4.101177 5.280689 19 C 8.193931 11.498912 12.302343 7.982168 9.014551 20 C 3.987572 7.568317 9.518709 4.770096 5.951222 21 C 4.706755 8.645014 10.864962 6.092253 6.946049 22 C 6.078930 9.865883 11.664133 6.971614 7.831872 23 C 6.763897 10.137647 11.256033 6.766995 7.853211 24 C 6.291252 9.239648 9.961261 5.604508 6.984694 25 C 4.976202 7.926452 9.021454 4.472484 5.981212 26 C 5.260163 2.372350 3.616776 2.351819 3.001825 27 C 6.426476 3.621318 2.344717 2.644092 3.617784 28 C 7.587590 4.074731 1.341127 4.027492 4.630749 29 C 7.819145 3.614862 2.345938 4.936156 5.113920 30 C 6.895636 2.344836 3.602869 4.786466 4.696146 31 C 5.579458 1.358928 4.057131 3.673501 3.678896 32 H 7.993169 6.950919 6.758939 4.712117 3.121933 33 H 6.840354 3.482501 4.793647 4.181000 2.135206 34 H 4.183681 4.773028 5.744365 0.973709 3.112962 35 H 2.844935 2.253123 6.207946 3.351857 4.130069 36 H 2.459718 7.191489 10.625032 6.067011 6.835517 37 H 4.432076 8.649000 11.384365 6.598439 7.217957 38 H 6.779735 10.724095 12.708793 7.995632 8.686200 39 H 7.114686 9.685056 9.807530 5.782419 7.296043 40 H 4.911840 7.314533 8.017440 3.610557 5.475772 41 H 6.580262 4.508640 2.587506 2.250782 3.716743 42 H 8.852556 4.506164 2.581163 5.977710 6.078134 43 H 7.320549 2.551370 4.504914 5.751483 5.429563 44 H 4.196396 2.288920 6.091359 3.354743 2.078614 45 H 3.532669 3.809087 6.748706 2.735432 2.036484 46 H 4.195043 4.648378 5.508126 2.566218 5.113219 47 H 3.445459 4.404573 6.596210 3.910483 5.940452 48 H 4.595110 3.503758 4.897277 3.318865 5.240270 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344682 6.324123 0.000000 9 N 8.968348 11.003430 7.624369 0.000000 10 C 1.317312 1.359064 5.620496 9.679162 0.000000 11 C 2.204092 1.315253 5.585553 11.139002 2.084753 12 C 2.426123 3.595895 3.325435 9.942705 3.463136 13 C 3.289059 4.355504 2.954940 9.974311 4.253819 14 C 4.588645 5.854988 2.475408 10.038936 5.689320 15 C 5.697745 6.848605 3.184066 10.375458 6.708930 16 C 4.670977 6.386620 1.298709 8.881528 5.931438 17 C 5.980445 8.012453 2.301880 7.754384 7.295994 18 C 5.149380 7.279530 1.380730 6.857941 6.443026 19 C 8.042865 10.145057 6.484584 1.156606 8.844348 20 C 5.487718 7.721700 2.463367 5.385440 6.687981 21 C 6.400022 8.657574 3.727749 4.825799 7.561114 22 C 7.096761 9.339852 4.870747 3.504399 8.138456 23 C 6.994419 9.175271 5.082226 2.591311 7.925641 24 C 6.163458 8.291186 4.244895 3.508588 7.088931 25 C 5.354203 7.522134 2.866250 4.830121 6.426127 26 C 4.035226 4.310290 4.421632 11.323104 4.634725 27 C 4.397575 4.343906 5.201076 11.523622 4.720431 28 C 5.483219 4.918307 6.549510 12.844951 5.573892 29 C 6.178833 5.427218 7.207767 13.911956 6.274919 30 C 5.927129 5.396226 6.671561 13.755426 6.210134 31 C 4.923201 4.860930 5.338255 12.523506 5.441534 32 H 2.097035 2.149637 6.231494 9.335358 1.080477 33 H 3.231924 2.144172 6.090752 12.101566 3.144953 34 H 3.097142 4.825648 1.979745 8.131782 4.188655 35 H 5.088277 6.133256 3.314777 10.929840 6.140187 36 H 6.853093 8.915459 3.342690 7.703626 8.157346 37 H 6.793107 9.019154 4.065615 5.629755 7.990045 38 H 7.934096 10.162787 5.829626 3.481302 8.947489 39 H 6.407013 8.399701 4.884742 3.489266 7.195446 40 H 4.939664 6.988015 2.515512 5.645389 5.981428 41 H 4.172677 4.359949 4.963609 10.738404 4.484556 42 H 7.122594 6.145941 8.282811 14.917219 7.095993 43 H 6.721979 6.097027 7.418535 14.650088 6.992145 44 H 3.258197 3.982597 4.047770 10.874033 4.127588 45 H 2.496565 4.184029 2.706092 9.111626 3.732990 46 H 5.558035 6.819820 3.003897 9.655188 6.539958 47 H 6.596969 7.853212 3.482985 10.561908 7.675432 48 H 6.056519 6.863709 4.187385 11.335370 6.923828 11 12 13 14 15 11 C 0.000000 12 C 2.527293 0.000000 13 C 3.334495 1.550792 0.000000 14 C 4.770530 2.548924 1.561379 0.000000 15 C 5.833734 3.914748 2.551600 1.533541 0.000000 16 C 5.428537 2.964178 2.519209 1.504756 2.480702 17 C 7.208561 4.782167 4.815550 3.914721 4.671629 18 C 6.613998 4.348093 4.261756 3.671066 4.357286 19 C 10.191621 8.873574 8.896776 8.913694 9.279483 20 C 7.281312 5.302305 5.264769 4.932382 5.493725 21 C 8.277380 6.342819 6.506323 6.140918 6.780620 22 C 9.124490 7.407647 7.565817 7.335722 7.895799 23 C 9.087075 7.585270 7.594550 7.532229 7.944828 24 C 8.185702 6.738394 6.562715 6.588069 6.884437 25 C 7.236377 5.551679 5.312922 5.228959 5.574891 26 C 3.240426 2.506110 1.523117 2.533791 3.003026 27 C 3.588911 3.563008 2.532729 3.624583 3.675332 28 C 4.246039 4.693986 3.802744 4.770288 4.680453 29 C 4.593917 5.048873 4.341783 5.120540 5.127266 30 C 4.321101 4.365838 3.838950 4.415232 4.667837 31 C 3.654653 3.092143 2.552576 3.115202 3.633688 32 H 3.127004 4.448728 5.181133 6.588200 7.550660 33 H 1.080616 2.864688 3.525319 4.844793 5.852419 34 H 4.228380 2.612925 1.929943 2.536991 3.130285 35 H 4.925145 2.758424 2.164605 1.092149 2.157138 36 H 8.140390 5.745118 5.875921 4.951990 5.669961 37 H 8.551621 6.507047 6.800578 6.305895 7.054885 38 H 9.971388 8.272146 8.529087 8.267964 8.875425 39 H 8.405984 7.188023 6.900354 7.063013 7.226814 40 H 6.671005 5.059783 4.591074 4.600644 4.799931 41 H 3.845429 3.805505 2.729170 3.872210 3.824316 42 H 5.420428 6.093629 5.424302 6.172676 6.095967 43 H 4.995746 5.041225 4.682372 5.083116 5.380520 44 H 2.757653 1.090406 2.183197 2.830084 4.241091 45 H 3.311278 1.089466 2.177580 2.737705 4.172801 46 H 5.962955 4.191664 2.756471 2.160429 1.090823 47 H 6.804447 4.716008 3.505998 2.174093 1.092179 48 H 5.817955 4.242210 2.819493 2.172518 1.091470 16 17 18 19 20 16 C 0.000000 17 C 2.432054 0.000000 18 C 2.227668 1.363746 0.000000 19 C 7.734140 6.611639 5.701356 0.000000 20 C 3.594659 2.534806 1.472624 4.228846 0.000000 21 C 4.717832 3.031812 2.501273 3.717835 1.398059 22 C 5.971164 4.407061 3.771531 2.452562 2.418330 23 C 6.316177 5.201791 4.266667 1.434708 2.794141 24 C 5.532157 4.934306 3.760143 2.454300 2.417462 25 C 4.150506 3.753973 2.484051 3.720368 1.397431 26 C 3.861517 6.242005 5.752503 10.273602 6.754775 27 C 4.881574 7.248051 6.571831 10.538343 7.387121 28 C 6.132567 8.535270 7.922186 11.879452 8.767433 29 C 6.571703 8.977669 8.550247 12.907282 9.545111 30 C 5.856535 8.192260 7.943510 12.700845 9.071454 31 C 4.511852 6.830049 6.585494 11.448793 7.735059 32 H 6.708584 7.883197 6.941155 8.596880 6.968071 33 H 5.715874 7.639393 7.176477 11.125409 7.994741 34 H 2.505627 4.245163 3.222432 7.079001 3.802205 35 H 2.120435 4.264699 4.329249 9.791347 5.697323 36 H 3.491100 1.079132 2.201900 6.600767 2.930560 37 H 4.823586 2.746439 2.724132 4.583347 2.156614 38 H 6.860743 5.074131 4.646185 2.668908 3.401941 39 H 6.173056 5.871985 4.629500 2.672204 3.400687 40 H 3.766182 4.018001 2.680100 4.594711 2.145603 41 H 4.912489 7.163923 6.314133 9.796244 6.944001 42 H 7.637126 10.045060 9.628222 13.928114 10.617568 43 H 6.489915 8.735850 8.628763 13.577622 9.831288 44 H 3.389208 5.145324 4.979073 9.790179 6.073177 45 H 2.551470 3.920289 3.492231 8.027900 4.408094 46 H 2.761942 4.796818 4.202189 8.596059 5.104529 47 H 2.690904 4.480845 4.406167 9.457166 5.600379 48 H 3.434342 5.704145 5.410945 10.255139 6.538511 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406330 1.397486 0.000000 24 C 2.780700 2.417885 1.396657 0.000000 25 C 2.407926 2.782535 2.407446 1.384414 0.000000 26 C 8.019392 9.055855 9.010454 7.906637 6.701251 27 C 8.710514 9.615682 9.373300 8.157431 7.076221 28 C 10.091374 10.998927 10.737057 9.503042 8.444234 29 C 10.829551 11.836134 11.702508 10.525877 9.386741 30 C 10.289412 11.394244 11.422262 10.340442 9.114381 31 C 8.930761 10.057821 10.142680 9.109392 7.852612 32 H 7.748351 8.151189 7.826814 7.044367 6.582785 33 H 9.020332 9.952703 9.971162 9.051063 8.020871 34 H 5.125553 6.001252 5.830325 4.707184 3.532651 35 H 6.794501 8.060676 8.386915 7.530280 6.158567 36 H 2.929819 4.248290 5.263244 5.269897 4.273315 37 H 1.084300 2.132835 3.384504 3.864729 3.394567 38 H 2.146708 1.083867 2.151700 3.398590 3.866359 39 H 3.864563 3.398810 2.151047 1.083880 2.146605 40 H 3.387750 3.865446 3.390619 2.142935 1.082933 41 H 8.287028 9.077738 8.702516 7.432840 6.452889 42 H 11.907840 12.903829 12.742917 11.547066 10.429330 43 H 10.999926 12.156984 12.270466 11.237301 9.979022 44 H 7.031722 8.173883 8.474352 7.697920 6.476104 45 H 5.349156 6.435101 6.719365 5.996110 4.816246 46 H 6.457643 7.444785 7.324503 6.168758 4.938755 47 H 6.796234 7.952806 8.107229 7.141687 5.829043 48 H 7.839898 8.942133 8.942897 7.831986 6.550415 26 27 28 29 30 26 C 0.000000 27 C 1.391510 0.000000 28 C 2.401606 1.384204 0.000000 29 C 2.819035 2.426253 1.383713 0.000000 30 C 2.439840 2.785402 2.380331 1.389169 0.000000 31 C 1.392023 2.375722 2.716018 2.388273 1.381740 32 H 5.610983 5.565080 6.393731 7.183329 7.219587 33 H 3.042877 3.466469 3.852056 3.895772 3.512884 34 H 3.200689 3.615422 4.999235 5.878869 5.635978 35 H 2.748427 4.026751 4.977756 5.028636 4.074152 36 H 7.296486 8.323241 9.605032 10.016839 9.187301 37 H 8.319987 9.150005 10.514191 11.136888 10.472986 38 H 10.032998 10.637553 12.021136 12.827287 12.339121 39 H 8.129580 8.196705 9.492527 10.609983 10.565842 40 H 5.882716 6.142576 7.491696 8.486002 8.306078 41 H 2.144369 1.081198 2.145029 3.400277 3.866457 42 H 3.901649 3.398306 2.140402 1.082983 2.165456 43 H 3.404193 3.867991 3.379516 2.166306 1.083306 44 H 2.716111 3.950508 4.873478 4.922911 3.996128 45 H 3.453890 4.477300 5.691399 6.104954 5.400445 46 H 3.319545 3.663760 4.763756 5.475578 5.252218 47 H 4.012879 4.735712 5.661604 5.993342 5.440123 48 H 2.672655 3.195743 3.950234 4.277116 3.896867 31 32 33 34 35 31 C 0.000000 32 H 6.483890 0.000000 33 H 3.058147 4.158286 0.000000 34 H 4.434145 4.813953 4.817136 0.000000 35 H 2.805610 7.113527 4.799836 3.531279 0.000000 36 H 7.828650 8.693323 8.580103 5.281595 5.211902 37 H 9.094969 8.248122 9.230083 5.663369 6.806629 38 H 10.989012 8.918013 10.804257 7.026462 8.930663 39 H 9.408726 7.054764 9.294860 4.979324 8.067557 40 H 7.100128 6.208385 7.414017 2.736031 5.613527 41 H 3.363479 5.185742 4.004776 3.177850 4.516122 42 H 3.384167 7.961024 4.658197 6.930615 6.036873 43 H 2.129973 8.021391 4.066661 6.552399 4.538998 44 H 2.769764 5.161923 2.731040 3.613419 2.597045 45 H 4.082213 4.579193 3.808969 2.518601 3.043900 46 H 4.256867 7.272997 6.134840 2.689286 3.057139 47 H 4.447979 8.510399 6.798395 3.945981 2.525959 48 H 3.098713 7.810615 5.670100 3.788986 2.475726 36 37 38 39 40 36 H 0.000000 37 H 2.316720 0.000000 38 H 4.714116 2.460134 0.000000 39 H 6.282408 4.948541 4.291518 0.000000 40 H 4.739750 4.288341 4.949279 2.474893 0.000000 41 H 8.239472 8.838429 10.122173 7.367697 5.472211 42 H 11.080167 12.219764 13.899410 11.591090 9.509500 43 H 9.681110 11.098011 13.068853 11.517163 9.215111 44 H 6.043394 7.053109 8.983174 8.205782 6.032023 45 H 4.831162 5.465786 7.259058 6.561059 4.500007 46 H 5.805950 6.889703 8.470659 6.395582 4.056775 47 H 5.370582 6.979065 8.883842 7.560608 5.167475 48 H 6.700176 8.116054 9.932143 8.098317 5.710585 41 42 43 44 45 41 H 0.000000 42 H 4.279980 0.000000 43 H 4.949128 2.532333 0.000000 44 H 4.441440 5.919395 4.469424 0.000000 45 H 4.560359 7.160317 6.041338 1.774003 0.000000 46 H 3.499788 6.436920 6.087535 4.752867 4.375543 47 H 4.900875 6.914216 6.022128 4.939773 4.826443 48 H 3.547661 5.178742 4.598511 4.434771 4.737005 46 47 48 46 H 0.000000 47 H 1.776631 0.000000 48 H 1.771028 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338057 0.0735404 0.0655835 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1438039193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.1026972326 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000051 0.000036 -0.000034 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. B after Tr= -0.000036 0.000028 -0.000030 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001236 -0.000002714 -0.000000576 2 9 0.000001980 -0.000002375 -0.000001540 3 9 0.000000505 -0.000000577 -0.000001018 4 8 -0.000002029 -0.000000968 -0.000001293 5 7 0.000000122 0.000002337 -0.000003241 6 7 0.000000538 0.000000575 -0.000001010 7 7 -0.000003590 0.000001569 -0.000001926 8 7 0.000000015 -0.000000056 0.000003141 9 7 0.000003388 -0.000002198 0.000000170 10 6 0.000003197 0.000001154 0.000003234 11 6 0.000002161 0.000000698 -0.000000419 12 6 -0.000000520 0.000001782 0.000000416 13 6 -0.000000774 -0.000003404 -0.000001466 14 6 0.000000271 0.000002527 -0.000002202 15 6 -0.000001755 -0.000001385 0.000000314 16 6 -0.000000816 -0.000000666 -0.000002379 17 6 0.000001665 0.000001929 0.000001809 18 6 -0.000003337 -0.000004657 0.000003359 19 6 -0.000006422 0.000004600 0.000002296 20 6 -0.000000306 0.000001292 -0.000000464 21 6 0.000000611 -0.000000639 -0.000000955 22 6 0.000001919 -0.000000382 -0.000000295 23 6 0.000001832 -0.000001137 -0.000004382 24 6 -0.000000650 -0.000001574 0.000002824 25 6 0.000000471 0.000000263 -0.000000825 26 6 -0.000003944 0.000003881 -0.000002482 27 6 -0.000000461 -0.000000635 0.000000503 28 6 0.000003525 0.000000840 -0.000001403 29 6 -0.000000644 0.000001010 -0.000001712 30 6 -0.000002209 0.000000442 0.000002269 31 6 -0.000001767 0.000001600 0.000000752 32 1 0.000000957 0.000000847 0.000000577 33 1 0.000002048 -0.000002928 0.000004022 34 1 -0.000000477 0.000000988 0.000001178 35 1 0.000002583 -0.000000186 -0.000000900 36 1 0.000000446 0.000000441 -0.000000185 37 1 -0.000000950 -0.000000558 -0.000000179 38 1 -0.000000431 -0.000000310 0.000000294 39 1 -0.000000098 0.000000602 0.000000026 40 1 0.000000233 -0.000000332 0.000000495 41 1 0.000001837 -0.000000583 -0.000000241 42 1 0.000001110 0.000000183 -0.000000030 43 1 0.000001435 -0.000001100 0.000001104 44 1 -0.000001849 -0.000000128 -0.000000922 45 1 -0.000002435 -0.000001716 0.000004383 46 1 0.000001479 0.000000496 0.000000124 47 1 0.000001757 0.000000959 -0.000000609 48 1 0.000000616 0.000000192 -0.000000637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006422 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007681 RMS 0.000001641 Search for a local minimum. Step number 124 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 DE= 1.88D-09 DEPred=-4.03D-11 R=-4.67D+01 Trust test=-4.67D+01 RLast= 3.89D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00030 0.00068 0.00232 0.00271 0.00400 Eigenvalues --- 0.00552 0.00585 0.00978 0.01340 0.01465 Eigenvalues --- 0.01563 0.01630 0.01750 0.01855 0.01939 Eigenvalues --- 0.01954 0.02045 0.02133 0.02146 0.02162 Eigenvalues --- 0.02179 0.02190 0.02206 0.02223 0.02250 Eigenvalues --- 0.02264 0.02324 0.02347 0.02453 0.02494 Eigenvalues --- 0.02751 0.03098 0.03252 0.03856 0.04397 Eigenvalues --- 0.04685 0.04912 0.04937 0.05135 0.05339 Eigenvalues --- 0.05556 0.05581 0.05955 0.06200 0.06671 Eigenvalues --- 0.07224 0.08302 0.08536 0.09589 0.10376 Eigenvalues --- 0.11989 0.12670 0.14226 0.14600 0.14897 Eigenvalues --- 0.15097 0.15408 0.15667 0.15746 0.15816 Eigenvalues --- 0.15898 0.15937 0.16033 0.16226 0.17004 Eigenvalues --- 0.18827 0.19043 0.19654 0.19932 0.20664 Eigenvalues --- 0.21342 0.21595 0.21969 0.22029 0.22494 Eigenvalues --- 0.22738 0.23067 0.23145 0.23644 0.24186 Eigenvalues --- 0.24416 0.24949 0.25259 0.25966 0.26305 Eigenvalues --- 0.26857 0.27613 0.28606 0.30223 0.30497 Eigenvalues --- 0.30703 0.31328 0.33531 0.33581 0.34090 Eigenvalues --- 0.34344 0.34712 0.34772 0.35105 0.35398 Eigenvalues --- 0.35478 0.35554 0.35646 0.35735 0.35857 Eigenvalues --- 0.36151 0.36348 0.36562 0.36806 0.37485 Eigenvalues --- 0.38007 0.38665 0.39299 0.40659 0.40868 Eigenvalues --- 0.41815 0.42431 0.43154 0.43672 0.44088 Eigenvalues --- 0.45397 0.46058 0.46469 0.47522 0.47765 Eigenvalues --- 0.48506 0.48605 0.49164 0.50065 0.50533 Eigenvalues --- 0.51120 0.52508 0.53995 0.55064 0.56685 Eigenvalues --- 0.62432 0.63368 1.28348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.25315844D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.95642017D-04 Quartic linear search produced a step of -0.98103. Iteration 1 RMS(Cart)= 0.00024830 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28310 0.00000 0.00001 -0.00003 -0.00002 3.28308 R2 3.25236 0.00000 0.00000 -0.00001 -0.00001 3.25235 R3 2.56800 -0.00000 -0.00001 -0.00001 -0.00001 2.56799 R4 2.53436 0.00000 0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 -0.00000 -0.00000 0.00001 0.00001 2.65096 R6 1.84004 0.00000 0.00000 0.00001 0.00001 1.84005 R7 2.55414 0.00000 0.00001 -0.00002 -0.00001 2.55412 R8 2.54570 -0.00000 -0.00000 0.00001 0.00001 2.54572 R9 2.72664 0.00001 0.00002 -0.00001 0.00001 2.72665 R10 2.48936 0.00000 0.00000 0.00002 0.00002 2.48938 R11 2.56826 0.00000 0.00001 -0.00001 -0.00000 2.56826 R12 2.48547 -0.00000 -0.00001 -0.00000 -0.00001 2.48546 R13 2.45420 0.00000 0.00000 0.00001 0.00001 2.45422 R14 2.60920 0.00000 0.00001 -0.00000 0.00000 2.60921 R15 2.18567 0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04207 -0.00001 -0.00001 -0.00000 -0.00002 2.04205 R18 2.93057 0.00000 0.00001 0.00001 0.00002 2.93060 R19 2.06057 0.00000 0.00000 -0.00001 -0.00001 2.06056 R20 2.05879 0.00000 0.00001 0.00000 0.00001 2.05881 R21 2.95058 -0.00000 -0.00001 -0.00002 -0.00002 2.95056 R22 2.87827 0.00000 0.00001 0.00000 0.00002 2.87829 R23 2.89797 -0.00000 0.00000 -0.00000 -0.00000 2.89797 R24 2.84358 0.00001 0.00001 -0.00001 0.00000 2.84358 R25 2.06386 -0.00000 -0.00001 -0.00000 -0.00001 2.06385 R26 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06392 -0.00000 -0.00001 0.00000 -0.00000 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57711 -0.00000 -0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 -0.00000 -0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 -0.00000 -0.00000 -0.00000 -0.00000 2.78285 R32 2.71121 -0.00000 -0.00000 -0.00000 -0.00001 2.71120 R33 2.64195 -0.00000 -0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 0.00000 0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 -0.00000 -0.00000 -0.00000 -0.00000 2.61440 R36 2.04903 0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64087 -0.00000 -0.00000 0.00000 -0.00000 2.64086 R38 2.04821 0.00000 0.00000 -0.00000 0.00000 2.04821 R39 2.63930 -0.00000 -0.00001 -0.00000 -0.00001 2.63929 R40 2.61616 0.00000 0.00000 -0.00000 0.00000 2.61616 R41 2.04824 -0.00000 -0.00000 0.00000 -0.00000 2.04824 R42 2.04645 -0.00000 -0.00000 0.00000 -0.00000 2.04645 R43 2.62957 0.00000 0.00001 0.00000 0.00001 2.62958 R44 2.63054 -0.00000 -0.00000 0.00000 0.00000 2.63054 R45 2.61577 0.00000 0.00001 0.00000 0.00001 2.61577 R46 2.04317 0.00000 0.00000 0.00000 0.00001 2.04317 R47 2.61484 0.00000 0.00000 0.00000 0.00001 2.61485 R48 2.62515 0.00000 0.00000 -0.00000 0.00000 2.62515 R49 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 -0.00000 -0.00000 2.61111 R51 2.04715 -0.00000 -0.00000 -0.00000 -0.00001 2.04715 A1 1.55983 0.00000 0.00000 0.00000 0.00001 1.55984 A2 1.87131 -0.00000 -0.00001 -0.00001 -0.00002 1.87128 A3 1.91140 -0.00000 -0.00001 -0.00000 -0.00001 1.91139 A4 2.10247 0.00000 0.00001 0.00002 0.00003 2.10250 A5 2.26616 -0.00000 -0.00000 -0.00002 -0.00002 2.26614 A6 1.78735 0.00000 0.00000 0.00000 0.00001 1.78736 A7 1.78767 0.00000 -0.00000 0.00000 0.00000 1.78767 A8 1.96259 0.00000 0.00001 -0.00000 0.00000 1.96260 A9 2.00996 -0.00000 -0.00001 -0.00000 -0.00001 2.00995 A10 2.12364 0.00000 0.00001 -0.00001 0.00000 2.12365 A11 2.14957 0.00000 -0.00000 0.00001 0.00001 2.14957 A12 1.92834 0.00000 0.00001 -0.00000 0.00001 1.92835 A13 2.14304 -0.00000 -0.00001 -0.00001 -0.00002 2.14302 A14 2.21180 -0.00000 0.00000 0.00001 0.00001 2.21181 A15 1.95291 0.00000 0.00000 0.00002 0.00003 1.95293 A16 1.91093 -0.00000 0.00000 -0.00003 -0.00002 1.91090 A17 1.85397 0.00000 0.00001 0.00003 0.00004 1.85401 A18 1.92481 -0.00000 -0.00001 -0.00002 -0.00003 1.92478 A19 1.91805 -0.00000 0.00000 -0.00000 0.00000 1.91806 A20 1.90136 0.00000 -0.00001 -0.00001 -0.00001 1.90135 A21 1.91807 -0.00000 -0.00000 -0.00000 -0.00001 1.91807 A22 1.92543 -0.00000 -0.00001 -0.00002 -0.00003 1.92540 A23 1.86600 0.00000 0.00001 -0.00000 0.00001 1.86601 A24 1.91939 0.00000 0.00002 0.00001 0.00002 1.91941 A25 1.90638 -0.00000 -0.00001 -0.00000 -0.00001 1.90637 A26 1.92783 -0.00000 -0.00000 0.00002 0.00002 1.92785 A27 1.93840 -0.00000 -0.00002 0.00000 -0.00001 1.93838 A28 1.92827 0.00001 0.00002 0.00002 0.00004 1.92831 A29 1.88524 -0.00000 -0.00001 -0.00001 -0.00001 1.88522 A30 1.91051 -0.00000 0.00000 0.00001 0.00001 1.91051 A31 1.90815 0.00000 0.00000 -0.00002 -0.00001 1.90813 A32 1.89248 -0.00000 0.00000 -0.00001 -0.00001 1.89247 A33 1.91399 -0.00000 -0.00001 0.00001 0.00000 1.91400 A34 1.93144 0.00000 0.00000 -0.00000 -0.00000 1.93144 A35 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.92999 A36 1.90149 0.00000 0.00001 -0.00000 0.00000 1.90149 A37 1.89358 0.00000 -0.00000 0.00000 0.00000 1.89358 A38 1.89262 0.00000 0.00000 -0.00000 -0.00000 1.89262 A39 1.98377 -0.00000 -0.00001 0.00000 -0.00001 1.98377 A40 2.13780 -0.00000 -0.00000 -0.00001 -0.00001 2.13779 A41 2.16147 0.00001 0.00001 0.00000 0.00002 2.16149 A42 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A43 2.11514 0.00000 -0.00000 -0.00001 -0.00001 2.11513 A44 2.23918 -0.00000 0.00000 0.00001 0.00001 2.23919 A45 1.98988 -0.00000 -0.00000 -0.00001 -0.00001 1.98987 A46 2.08303 -0.00000 -0.00001 -0.00001 -0.00001 2.08301 A47 2.21022 0.00000 0.00001 0.00001 0.00002 2.21024 A48 2.11538 -0.00000 -0.00000 0.00001 0.00000 2.11538 A49 2.09192 0.00000 0.00001 0.00000 0.00001 2.09193 A50 2.07589 -0.00000 -0.00000 -0.00001 -0.00001 2.07588 A51 2.10804 0.00000 0.00000 0.00000 0.00001 2.10805 A52 2.09622 -0.00000 -0.00000 0.00001 0.00001 2.09623 A53 2.07874 -0.00000 -0.00000 -0.00001 -0.00002 2.07872 A54 2.09142 0.00000 0.00000 -0.00000 0.00000 2.09142 A55 2.10213 -0.00000 -0.00000 0.00000 -0.00000 2.10213 A56 2.08959 -0.00000 0.00000 -0.00000 -0.00000 2.08959 A57 2.09403 -0.00000 -0.00001 0.00001 -0.00000 2.09402 A58 2.09750 0.00000 0.00001 -0.00000 0.00001 2.09750 A59 2.09166 0.00000 0.00000 -0.00000 -0.00000 2.09166 A60 2.09290 0.00000 0.00000 -0.00000 0.00000 2.09290 A61 2.08973 0.00000 0.00000 -0.00000 0.00000 2.08973 A62 2.10055 -0.00000 -0.00000 0.00000 -0.00000 2.10055 A63 2.10640 -0.00000 0.00000 0.00001 0.00001 2.10641 A64 2.08099 0.00000 0.00000 -0.00000 0.00000 2.08099 A65 2.09578 -0.00000 -0.00000 -0.00001 -0.00001 2.09577 A66 2.10508 0.00000 0.00000 0.00000 0.00000 2.10508 A67 2.13235 -0.00000 -0.00001 0.00000 -0.00000 2.13235 A68 2.04530 0.00000 0.00000 -0.00000 -0.00000 2.04530 A69 2.09118 -0.00000 0.00000 0.00000 0.00000 2.09118 A70 2.09000 0.00000 0.00001 0.00001 0.00001 2.09001 A71 2.10195 -0.00000 -0.00001 -0.00001 -0.00002 2.10193 A72 2.07173 0.00000 0.00000 0.00000 0.00000 2.07174 A73 2.07410 0.00000 0.00000 0.00000 0.00000 2.07411 A74 2.13735 -0.00000 -0.00000 -0.00000 -0.00001 2.13734 A75 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 A76 2.09257 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3.07340 D10 -0.01111 -0.00000 -0.00001 0.00002 0.00001 -0.01110 D11 3.13156 -0.00000 -0.00001 -0.00000 -0.00001 3.13154 D12 -3.06592 -0.00000 -0.00009 -0.00004 -0.00013 -3.06605 D13 0.07675 -0.00000 -0.00009 -0.00006 -0.00016 0.07660 D14 -1.59039 -0.00000 -0.00012 0.00008 -0.00004 -1.59043 D15 2.55331 -0.00000 -0.00011 0.00011 -0.00000 2.55331 D16 0.50276 -0.00000 -0.00011 0.00011 0.00001 0.50277 D17 1.45627 -0.00000 -0.00003 0.00015 0.00011 1.45639 D18 -0.68321 0.00000 -0.00002 0.00017 0.00015 -0.68305 D19 -2.73376 0.00000 -0.00002 0.00018 0.00016 -2.73360 D20 -0.00429 -0.00000 -0.00000 -0.00002 -0.00003 -0.00431 D21 3.13073 -0.00000 0.00000 0.00001 0.00002 3.13075 D22 -0.00208 0.00000 0.00000 0.00003 0.00003 -0.00205 D23 -3.13699 -0.00000 -0.00001 -0.00000 -0.00001 -3.13700 D24 0.00781 0.00000 0.00000 -0.00003 -0.00003 0.00778 D25 -3.13492 -0.00000 0.00001 -0.00001 0.00000 -3.13491 D26 -0.00636 -0.00000 -0.00000 -0.00001 -0.00001 -0.00636 D27 -3.13028 -0.00000 -0.00002 0.00003 0.00001 -3.13027 D28 0.01280 -0.00000 -0.00002 0.00001 -0.00002 0.01278 D29 -3.13990 0.00000 0.00001 0.00001 0.00002 -3.13988 D30 0.88825 0.00000 0.00003 0.00006 0.00009 0.88834 D31 3.01114 0.00000 0.00003 0.00004 0.00006 3.01120 D32 -1.15371 -0.00000 0.00003 0.00007 0.00009 -1.15362 D33 3.01981 0.00000 0.00003 0.00003 0.00006 3.01987 D34 -1.14048 0.00000 0.00002 0.00000 0.00003 -1.14046 D35 0.97785 -0.00000 0.00002 0.00003 0.00006 0.97791 D36 -1.16695 -0.00000 0.00002 0.00001 0.00002 -1.16693 D37 0.95594 -0.00000 0.00001 -0.00001 -0.00001 0.95594 D38 3.07428 -0.00000 0.00001 0.00001 0.00002 3.07430 D39 -1.01747 0.00000 0.00003 -0.00000 0.00003 -1.01744 D40 1.10605 -0.00000 0.00004 0.00002 0.00006 1.10611 D41 -3.10981 0.00000 0.00004 0.00002 0.00007 -3.10974 D42 -3.13596 -0.00000 0.00004 0.00001 0.00005 -3.13592 D43 -1.01244 -0.00000 0.00004 0.00004 0.00008 -1.01237 D44 1.05488 0.00000 0.00005 0.00003 0.00008 1.05497 D45 1.04177 0.00000 0.00004 -0.00001 0.00004 1.04180 D46 -3.11790 0.00000 0.00004 0.00002 0.00007 -3.11783 D47 -1.05057 0.00000 0.00005 0.00002 0.00007 -1.05050 D48 -0.03146 -0.00000 -0.00000 -0.00001 -0.00001 -0.03147 D49 -3.13955 -0.00000 0.00000 -0.00002 -0.00001 -3.13956 D50 2.04319 -0.00000 -0.00000 -0.00002 -0.00002 2.04317 D51 -1.06490 -0.00000 0.00000 -0.00002 -0.00002 -1.06492 D52 -2.12679 0.00000 0.00001 0.00001 0.00001 -2.12678 D53 1.04831 0.00000 0.00001 -0.00000 0.00001 1.04831 D54 0.99092 0.00000 -0.00001 0.00019 0.00018 0.99110 D55 3.08910 0.00000 0.00000 0.00019 0.00019 3.08929 D56 -1.09656 0.00000 0.00001 0.00018 0.00019 -1.09637 D57 -1.14295 -0.00000 -0.00002 0.00015 0.00014 -1.14281 D58 0.95523 -0.00000 -0.00001 0.00015 0.00014 0.95538 D59 3.05276 -0.00000 -0.00001 0.00015 0.00014 3.05290 D60 3.06957 -0.00000 -0.00002 0.00017 0.00015 3.06972 D61 -1.11543 -0.00000 -0.00002 0.00017 0.00016 -1.11528 D62 0.98209 -0.00000 -0.00001 0.00016 0.00015 0.98224 D63 2.39218 0.00000 0.00002 0.00014 0.00016 2.39234 D64 -0.76860 0.00000 0.00004 0.00010 0.00015 -0.76846 D65 -1.75110 -0.00000 0.00001 0.00016 0.00018 -1.75092 D66 1.37131 -0.00000 0.00004 0.00013 0.00016 1.37147 D67 0.32927 -0.00000 0.00002 0.00014 0.00016 0.32943 D68 -2.83151 0.00000 0.00004 0.00011 0.00015 -2.83136 D69 -0.01320 0.00000 0.00004 -0.00000 0.00003 -0.01316 D70 3.14046 0.00000 -0.00000 -0.00000 -0.00001 3.14045 D71 3.10425 0.00000 0.00003 0.00002 0.00005 3.10429 D72 -0.02528 -0.00000 -0.00001 0.00002 0.00001 -0.02528 D73 2.85369 -0.00000 -0.00001 0.00020 0.00019 2.85388 D74 -0.28887 -0.00000 -0.00001 0.00017 0.00017 -0.28870 D75 -0.30054 0.00000 0.00004 0.00020 0.00024 -0.30031 D76 2.84009 0.00000 0.00004 0.00017 0.00021 2.84030 D77 3.12809 0.00000 0.00003 0.00000 0.00003 3.12812 D78 -0.03435 0.00000 0.00003 0.00002 0.00004 -0.03430 D79 -0.01255 0.00000 0.00003 0.00003 0.00005 -0.01250 D80 3.10820 0.00000 0.00003 0.00004 0.00007 3.10827 D81 -3.13128 -0.00000 -0.00002 0.00001 -0.00001 -3.13129 D82 0.00516 -0.00000 -0.00002 -0.00001 -0.00003 0.00513 D83 0.00937 -0.00000 -0.00001 -0.00002 -0.00003 0.00934 D84 -3.13738 -0.00000 -0.00001 -0.00003 -0.00005 -3.13742 D85 0.00667 -0.00000 -0.00001 -0.00002 -0.00003 0.00664 D86 3.13846 -0.00000 -0.00001 0.00001 -0.00000 3.13846 D87 -3.11428 -0.00000 -0.00001 -0.00003 -0.00005 -3.11433 D88 0.01750 -0.00000 -0.00001 -0.00001 -0.00002 0.01749 D89 3.14113 -0.00000 -0.00002 0.00000 -0.00001 3.14112 D90 0.00251 -0.00000 -0.00001 -0.00000 -0.00001 0.00250 D91 0.00928 -0.00000 -0.00002 -0.00002 -0.00004 0.00923 D92 -3.12934 -0.00000 -0.00001 -0.00003 -0.00004 -3.12938 D93 3.13893 0.00000 0.00003 0.00001 0.00003 3.13896 D94 -0.00107 0.00000 0.00001 0.00000 0.00001 -0.00106 D95 -0.00564 0.00000 0.00002 0.00001 0.00003 -0.00561 D96 3.13755 -0.00000 0.00000 0.00000 0.00001 3.13755 D97 -0.00038 -0.00000 -0.00001 -0.00000 -0.00001 -0.00039 D98 -3.13677 -0.00000 -0.00001 0.00001 0.00001 -3.13676 D99 3.13961 0.00000 0.00001 0.00001 0.00001 3.13962 D100 0.00322 0.00000 0.00001 0.00002 0.00003 0.00325 D101 -3.11105 0.00000 0.00002 -0.00000 0.00002 -3.11103 D102 0.01923 0.00000 0.00002 0.00000 0.00002 0.01925 D103 -0.00134 0.00000 0.00001 0.00001 0.00002 -0.00132 D104 3.12894 0.00000 0.00001 0.00001 0.00002 3.12897 D105 -0.02421 -0.00000 -0.00003 -0.00000 -0.00003 -0.02424 D106 3.10850 -0.00000 -0.00003 -0.00000 -0.00003 3.10847 D107 -3.13339 -0.00000 -0.00003 -0.00001 -0.00004 -3.13343 D108 -0.00067 -0.00000 -0.00003 -0.00001 -0.00004 -0.00071 D109 -3.14081 0.00000 0.00002 -0.00000 0.00001 -3.14079 D110 0.00246 -0.00000 0.00000 0.00000 0.00001 0.00246 D111 0.01218 0.00000 0.00002 -0.00001 0.00001 0.01219 D112 -3.12775 -0.00000 0.00001 -0.00000 0.00000 -3.12774 D113 -3.14139 -0.00000 -0.00003 -0.00000 -0.00003 -3.14142 D114 -0.00175 -0.00000 -0.00003 0.00001 -0.00002 -0.00176 D115 -0.00147 -0.00000 -0.00001 -0.00001 -0.00002 -0.00149 D116 3.13817 -0.00000 -0.00001 0.00000 -0.00001 3.13817 D117 -0.00055 0.00000 0.00000 0.00001 0.00001 -0.00054 D118 3.14122 0.00000 0.00001 0.00002 0.00003 3.14124 D119 -3.14016 -0.00000 0.00000 -0.00001 -0.00001 -3.14016 D120 0.00161 0.00000 0.00001 0.00000 0.00001 0.00162 D121 3.13448 0.00000 0.00002 0.00000 0.00002 3.13450 D122 0.00164 0.00000 0.00002 0.00000 0.00002 0.00166 D123 -0.00729 0.00000 0.00002 -0.00001 0.00001 -0.00728 D124 -3.14013 0.00000 0.00001 -0.00001 0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001255 0.000006 NO RMS Displacement 0.000248 0.000004 NO Predicted change in Energy=-2.080526D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003784 7.876188 6.630956 2 9 0 -2.036996 10.799031 2.860059 3 9 0 2.342009 9.517115 -0.057558 4 8 0 1.068415 8.393902 4.422364 5 7 0 1.132612 11.116051 5.112567 6 7 0 2.111844 10.809607 5.992327 7 7 0 2.806359 12.410068 4.556725 8 7 0 -0.505581 7.375483 6.475062 9 7 0 3.789987 4.382851 12.017883 10 6 0 3.088213 11.611647 5.619804 11 6 0 1.571642 12.064934 4.263070 12 6 0 -0.112433 10.386868 5.120506 13 6 0 -0.073886 9.166321 4.164590 14 6 0 -1.363311 8.304966 4.347128 15 6 0 -1.347299 7.085109 3.417914 16 6 0 -1.492542 7.846367 5.774463 17 6 0 -2.215740 7.206162 8.006502 18 6 0 -0.890218 7.012985 7.750629 19 6 0 3.003322 4.832002 11.298743 20 6 0 0.112396 6.461193 8.677402 21 6 0 -0.129481 6.399118 10.052977 22 6 0 0.812175 5.864426 10.914030 23 6 0 2.024291 5.386602 10.408635 24 6 0 2.280344 5.453916 9.037306 25 6 0 1.330488 5.987283 8.182967 26 6 0 0.038759 9.658121 2.727456 27 6 0 1.154969 9.346364 1.957263 28 6 0 1.257089 9.832191 0.665144 29 6 0 0.283159 10.631512 0.093112 30 6 0 -0.835651 10.950888 0.852096 31 6 0 -0.934579 10.461822 2.140593 32 1 0 4.037501 11.627483 6.135590 33 1 0 0.962210 12.462368 3.464101 34 1 0 0.964563 8.014091 5.312911 35 1 0 -2.224900 8.931454 4.106394 36 1 0 -2.763647 6.975007 8.906994 37 1 0 -1.055212 6.789733 10.460589 38 1 0 0.620124 5.821667 11.979890 39 1 0 3.222588 5.086239 8.647710 40 1 0 1.524409 6.036665 7.118684 41 1 0 1.941932 8.734605 2.376116 42 1 0 0.407190 10.991490 -0.920736 43 1 0 -1.632902 11.572319 0.462533 44 1 0 -0.927932 11.056533 4.845758 45 1 0 -0.261544 10.050202 6.145871 46 1 0 -0.449793 6.493704 3.603977 47 1 0 -2.226023 6.459278 3.588290 48 1 0 -1.344499 7.399081 2.372580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867992 0.000000 3 F 8.718162 5.415855 0.000000 4 O 4.661406 4.227176 4.790965 0.000000 5 N 5.469185 3.901373 5.545217 2.809020 0.000000 6 N 5.931479 5.198470 6.190688 3.064173 1.351585 7 N 7.656125 5.378866 5.465931 4.378137 2.187434 8 N 2.552651 5.209046 7.441134 2.779965 4.304871 9 N 9.347604 12.608998 13.201272 9.010405 10.004049 10 C 7.217237 5.877441 6.097239 3.983382 2.080212 11 C 6.639804 4.073478 5.074709 3.708785 1.347135 12 C 4.116416 2.997239 5.795955 2.419445 1.442881 13 C 4.041250 2.867289 4.877103 1.402829 2.481078 14 C 2.844446 2.980870 5.882172 2.434514 3.836369 15 C 3.700458 3.818389 5.621792 2.925326 5.026957 16 C 1.737332 4.184304 7.176883 2.947281 4.245041 17 C 1.721069 6.279055 9.546865 5.004243 5.905383 18 C 2.542823 6.290224 8.813951 4.101283 5.280754 19 C 8.193939 11.498766 12.302568 7.982204 9.014300 20 C 3.987572 7.568236 9.518895 4.770188 5.951184 21 C 4.706759 8.644994 10.865224 6.092448 6.946221 22 C 6.078936 9.865827 11.664402 6.971775 7.831936 23 C 6.763907 10.137526 11.256255 6.767052 7.853026 24 C 6.291259 9.239483 9.961422 5.604461 6.984314 25 C 4.976205 7.926299 9.021592 4.472430 5.980867 26 C 5.260196 2.372344 3.616786 2.351841 3.001805 27 C 6.426511 3.621315 2.344723 2.644125 3.617767 28 C 7.587615 4.074731 1.341127 4.027528 4.630699 29 C 7.819156 3.614856 2.345942 4.936188 5.113833 30 C 6.895637 2.344826 3.602873 4.786487 4.696057 31 C 5.579468 1.358920 4.057138 3.673521 3.678848 32 H 7.993579 6.950896 6.758952 4.712395 3.121942 33 H 6.840404 3.482355 4.793792 4.181143 2.135193 34 H 4.183783 4.773021 5.744420 0.973712 3.112962 35 H 2.844935 2.253109 6.207910 3.351823 4.130101 36 H 2.459704 7.191426 10.625123 6.067114 6.835697 37 H 4.432088 8.649071 11.384689 6.598736 7.218375 38 H 6.779739 10.724073 12.709106 7.995846 8.686384 39 H 7.114691 9.684839 9.807638 5.782270 7.295469 40 H 4.911849 7.314344 8.017509 3.610352 5.475233 41 H 6.580323 4.508650 2.587499 2.250832 3.716780 42 H 8.852564 4.506163 2.581159 5.977742 6.078034 43 H 7.320528 2.551352 4.504917 5.751496 5.429463 44 H 4.196509 2.288958 6.091373 3.354738 2.078598 45 H 3.532920 3.809138 6.748719 2.735434 2.036522 46 H 4.194846 4.648491 5.508358 2.566217 5.113311 47 H 3.445339 4.404487 6.596172 3.910469 5.940487 48 H 4.595065 3.503833 4.897139 3.318650 5.240179 6 7 8 9 10 6 N 0.000000 7 N 2.259376 0.000000 8 N 4.344784 6.324239 0.000000 9 N 8.968092 11.003300 7.624343 0.000000 10 C 1.317323 1.359064 5.620668 9.679018 0.000000 11 C 2.204086 1.315247 5.585581 11.138787 2.084750 12 C 2.426146 3.595905 3.325331 9.942379 3.463166 13 C 3.289138 4.355626 2.954952 9.974232 4.253956 14 C 4.588748 5.855078 2.475428 10.038921 5.689456 15 C 5.697820 6.848718 3.184174 10.375615 6.709071 16 C 4.671172 6.386767 1.298716 8.881517 5.931658 17 C 5.980777 8.012682 2.301874 7.754419 7.296338 18 C 5.149596 7.279712 1.380732 6.857943 6.443293 19 C 8.042670 10.144983 6.484566 1.156607 8.844272 20 C 5.487816 7.721822 2.463357 5.385443 6.688167 21 C 6.400378 8.657914 3.727763 4.825807 7.561551 22 C 7.096979 9.340103 4.870751 3.504414 8.138780 23 C 6.994314 9.175269 5.082213 2.591308 7.925656 24 C 6.163093 8.290980 4.244867 3.508567 7.088697 25 C 5.353898 7.521967 2.866215 4.830105 6.425953 26 C 4.035218 4.310342 4.421684 11.323084 4.634772 27 C 4.397548 4.344027 5.201182 11.523708 4.720503 28 C 5.483141 4.918342 6.549624 12.845060 5.573880 29 C 6.178717 5.427121 7.207851 13.912001 6.274817 30 C 5.927028 5.396083 6.671598 13.755379 6.210020 31 C 4.923159 4.860861 5.338272 12.523428 5.441494 32 H 2.097046 2.149643 6.231721 9.335273 1.080479 33 H 3.231904 2.144166 6.090705 12.101326 3.144944 34 H 3.097219 4.825830 1.979833 8.131763 4.188852 35 H 5.088374 6.133279 3.314768 10.929790 6.140278 36 H 6.853456 8.915700 3.342685 7.703701 8.157716 37 H 6.793747 9.019729 4.065664 5.629760 7.990747 38 H 7.934461 10.163170 5.829638 3.481331 8.947962 39 H 6.406383 8.399278 4.884699 3.489235 7.194944 40 H 4.939103 6.987653 2.515461 5.645360 5.981016 41 H 4.172707 4.360197 4.963758 10.738564 4.484735 42 H 7.122455 6.145807 8.282903 14.917281 7.095854 43 H 6.721865 6.096824 7.418544 14.649993 6.991990 44 H 3.258195 3.982528 4.047609 10.873645 4.127557 45 H 2.496646 4.184063 2.705927 9.111218 3.733059 46 H 5.558167 6.820089 3.003960 9.655322 6.540214 47 H 6.597109 7.853320 3.483217 10.562290 7.675615 48 H 6.056448 6.863679 4.187446 11.335452 6.923808 11 12 13 14 15 11 C 0.000000 12 C 2.527293 0.000000 13 C 3.334580 1.550805 0.000000 14 C 4.770574 2.548946 1.561367 0.000000 15 C 5.833795 3.914757 2.551577 1.533540 0.000000 16 C 5.428613 2.964204 2.519237 1.504759 2.480713 17 C 7.208690 4.782234 4.815605 3.914719 4.671615 18 C 6.614077 4.348055 4.261798 3.671083 4.357355 19 C 10.191453 8.873279 8.896722 8.913692 9.279648 20 C 7.281322 5.302168 5.264778 4.932391 5.493833 21 C 8.277580 6.342847 6.506428 6.140953 6.780688 22 C 9.124602 7.407584 7.565881 7.335747 7.895895 23 C 9.086968 7.585022 7.594519 7.532234 7.944981 24 C 8.185423 6.738005 6.562599 6.588055 6.884632 25 C 7.236131 5.551309 5.312805 5.228945 5.575078 26 C 3.240462 2.506117 1.523126 2.533805 3.003045 27 C 3.589009 3.563013 2.532744 3.624595 3.675339 28 C 4.246076 4.693987 3.802763 4.770317 4.680495 29 C 4.593848 5.048865 4.341797 5.120579 5.127345 30 C 4.320984 4.365832 3.838956 4.415267 4.667917 31 C 3.654589 3.092155 2.552583 3.115226 3.633741 32 H 3.127004 4.448761 5.181281 6.588360 7.550828 33 H 1.080608 2.864653 3.525352 4.844768 5.852425 34 H 4.228480 2.612855 1.929935 2.536995 3.130292 35 H 4.925137 2.758472 2.164581 1.092143 2.157123 36 H 8.140524 5.745192 5.875974 4.951981 5.669936 37 H 8.552038 6.507281 6.800792 6.305970 7.054916 38 H 9.971613 8.272173 8.529201 8.268001 8.875499 39 H 8.405526 7.187503 6.900157 7.062979 7.227041 40 H 6.670592 5.059272 4.590857 4.600613 4.800171 41 H 3.845621 3.805531 2.729201 3.872222 3.824293 42 H 5.420339 6.093618 5.424317 6.172720 6.096058 43 H 4.995584 5.041214 4.682370 5.083144 5.380604 44 H 2.757584 1.090402 2.183183 2.830072 4.241086 45 H 3.311292 1.089473 2.177599 2.737739 4.172816 46 H 5.963155 4.191706 2.756533 2.160430 1.090824 47 H 6.804482 4.716027 3.505980 2.174091 1.092176 48 H 5.817905 4.242164 2.819378 2.172515 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432052 0.000000 18 C 2.227678 1.363744 0.000000 19 C 7.734136 6.611663 5.701355 0.000000 20 C 3.594661 2.534817 1.472623 4.228847 0.000000 21 C 4.717854 3.031807 2.501272 3.717828 1.398057 22 C 5.971178 4.407067 3.771530 2.452556 2.418331 23 C 6.316178 5.201817 4.266670 1.434704 2.794146 24 C 5.532146 4.934338 3.760146 2.454297 2.417465 25 C 4.150492 3.754003 2.484053 3.720364 1.397429 26 C 3.861553 6.242051 5.752566 10.273608 6.754823 27 C 4.881630 7.248133 6.571950 10.538459 7.387248 28 C 6.132627 8.535345 7.922307 11.879590 8.767568 29 C 6.571750 8.977709 8.550329 12.907353 9.545196 30 C 5.856557 8.192262 7.943539 12.700823 9.071471 31 C 4.511866 6.830050 6.585510 11.448740 7.735054 32 H 6.708847 7.883617 6.941496 8.596874 6.968344 33 H 5.715859 7.639403 7.176460 11.125207 7.994673 34 H 2.505699 4.245293 3.222561 7.079012 3.802300 35 H 2.120428 4.264688 4.329243 9.791307 5.697302 36 H 3.491093 1.079130 2.201899 6.600823 2.930587 37 H 4.823641 2.746412 2.724142 4.583330 2.156618 38 H 6.860764 5.074126 4.646183 2.668901 3.401941 39 H 6.173030 5.872021 4.629501 2.672207 3.400688 40 H 3.766158 4.018042 2.680108 4.594702 2.145603 41 H 4.912570 7.164051 6.314304 9.796435 6.944193 42 H 7.637177 10.045101 9.628309 13.928203 10.617662 43 H 6.489917 8.735817 8.628757 13.577551 9.831264 44 H 3.389165 5.145300 4.978953 9.789819 6.072967 45 H 2.551507 3.920382 3.492158 8.027518 4.407887 46 H 2.761890 4.796707 4.202184 8.596202 5.104582 47 H 2.690978 4.480908 4.406363 9.457545 5.600649 48 H 3.434355 5.704153 5.410994 10.255234 6.538575 21 22 23 24 25 21 C 0.000000 22 C 1.383483 0.000000 23 C 2.406328 1.397486 0.000000 24 C 2.780693 2.417878 1.396652 0.000000 25 C 2.407916 2.782526 2.407442 1.384414 0.000000 26 C 8.019518 9.055954 9.010479 7.906595 6.701210 27 C 8.710721 9.615876 9.373426 8.157489 7.076271 28 C 10.091580 10.999127 10.737201 9.503128 8.444310 29 C 10.829698 11.836268 11.702591 10.525913 9.386773 30 C 10.289485 11.394295 11.422258 10.340396 9.114341 31 C 8.930821 10.057852 10.142646 9.109308 7.852535 32 H 7.748902 8.151629 7.826911 7.044181 6.582669 33 H 9.020426 9.952728 9.971010 9.050773 8.020602 34 H 5.125749 6.001402 5.830362 4.707111 3.532573 35 H 6.794509 8.060670 8.386885 7.530231 6.158520 36 H 2.929805 4.248304 5.263298 5.269967 4.273378 37 H 1.084299 2.132824 3.384496 3.864722 3.394563 38 H 2.146706 1.083867 2.151699 3.398584 3.866351 39 H 3.864557 3.398805 2.151044 1.083880 2.146604 40 H 3.387743 3.865437 3.390610 2.142929 1.082932 41 H 8.287307 9.078010 8.702716 7.432960 6.452996 42 H 11.907992 12.903972 12.743015 11.547122 10.429380 43 H 10.999950 12.156983 12.270415 11.237219 9.978948 44 H 7.031655 8.173731 8.474039 7.697495 6.475703 45 H 5.349143 6.434977 6.719030 5.995618 4.815770 46 H 6.457643 7.444826 7.324625 6.168944 4.938928 47 H 6.796417 7.953048 8.107583 7.142120 5.829460 48 H 7.839943 8.942192 8.942986 7.832096 6.550521 26 27 28 29 30 26 C 0.000000 27 C 1.391514 0.000000 28 C 2.401616 1.384207 0.000000 29 C 2.819040 2.426256 1.383717 0.000000 30 C 2.439839 2.785401 2.380335 1.389170 0.000000 31 C 1.392024 2.375724 2.716026 2.388276 1.381738 32 H 5.611035 5.565152 6.393712 7.183216 7.219467 33 H 3.042895 3.466583 3.852135 3.895730 3.512754 34 H 3.200707 3.615463 4.999280 5.878903 5.635993 35 H 2.748394 4.026714 4.977728 5.028617 4.074136 36 H 7.296525 8.323319 9.605099 10.016865 9.187284 37 H 8.320203 9.150290 10.514468 11.137104 10.473135 38 H 10.033140 10.637790 12.021377 12.827457 12.339205 39 H 8.129470 8.196694 9.492555 10.609969 10.565747 40 H 5.882600 6.142545 7.491706 8.485988 8.305998 41 H 2.144385 1.081202 2.145024 3.400278 3.866460 42 H 3.901656 3.398307 2.140401 1.082984 2.165464 43 H 3.404186 3.867987 3.379519 2.166307 1.083303 44 H 2.716110 3.950513 4.873486 4.922909 3.996125 45 H 3.453907 4.477313 5.691410 6.104959 5.400453 46 H 3.319715 3.663959 4.763999 5.475842 5.252450 47 H 4.012838 4.735675 5.661572 5.993313 5.440079 48 H 2.672564 3.195580 3.950142 4.277131 3.896939 31 32 33 34 35 31 C 0.000000 32 H 6.483853 0.000000 33 H 3.058049 4.158281 0.000000 34 H 4.434154 4.814183 4.817185 0.000000 35 H 2.805588 7.113640 4.799746 3.531276 0.000000 36 H 7.828637 8.693782 8.580107 5.281731 5.211880 37 H 9.095115 8.248950 9.230364 5.663668 6.806683 38 H 10.989080 8.918621 10.804378 7.026661 8.930670 39 H 9.408586 7.054269 9.294428 4.979144 8.067487 40 H 7.100002 6.208008 7.413616 2.735774 5.613467 41 H 3.363490 5.185924 4.004969 3.177917 4.516093 42 H 3.384174 7.960866 4.658146 6.930651 6.036860 43 H 2.129964 8.021228 4.066473 6.552402 4.538981 44 H 2.769773 5.161897 2.730931 3.613340 2.597064 45 H 4.082237 4.579270 3.808938 2.518514 3.043982 46 H 4.257050 7.273278 6.135004 2.689319 3.057132 47 H 4.447922 8.510630 6.798334 3.946087 2.525884 48 H 3.098747 7.810606 5.670026 3.788872 2.475760 36 37 38 39 40 36 H 0.000000 37 H 2.316621 0.000000 38 H 4.714105 2.460117 0.000000 39 H 6.282490 4.948535 4.291515 0.000000 40 H 4.739828 4.288343 4.949271 2.474882 0.000000 41 H 8.239602 8.838784 10.122493 7.367737 5.472217 42 H 11.080191 12.219981 13.899588 11.591100 9.509508 43 H 9.681053 11.098107 13.068880 11.517037 9.215011 44 H 6.043372 7.053234 8.983102 8.205246 6.031521 45 H 4.831268 5.466019 7.259037 6.560435 4.499386 46 H 5.805822 6.889651 8.470671 6.395825 4.057034 47 H 5.370626 6.979147 8.884033 7.561106 5.167981 48 H 6.700179 8.116088 9.932189 8.098443 5.710720 41 42 43 44 45 41 H 0.000000 42 H 4.279975 0.000000 43 H 4.949127 2.532346 0.000000 44 H 4.441464 5.919395 4.469416 0.000000 45 H 4.560390 7.160319 6.041340 1.773998 0.000000 46 H 3.499947 6.437199 6.087754 4.752899 4.375540 47 H 4.900850 6.914194 6.022071 4.939739 4.826503 48 H 3.547430 5.178778 4.598627 4.434760 4.736978 46 47 48 46 H 0.000000 47 H 1.776633 0.000000 48 H 1.771030 1.771516 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338046 0.0735409 0.0655821 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1336426873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0925362602 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000023 -0.000069 0.000088 Rot= 1.000000 0.000003 -0.000001 0.000001 Ang= 0.00 deg. B after Tr= 0.000028 -0.000105 0.000122 Rot= 1.000000 0.000004 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006795 0.000000740 0.000001180 2 9 -0.000001616 -0.000000114 0.000002521 3 9 0.000000676 -0.000000044 -0.000000196 4 8 -0.000000796 0.000000579 0.000002033 5 7 0.000001481 0.000006024 -0.000006986 6 7 0.000007332 0.000004342 0.000004165 7 7 -0.000000721 0.000004386 0.000001694 8 7 -0.000003184 0.000002226 -0.000003879 9 7 -0.000000001 0.000000176 -0.000000354 10 6 -0.000003913 -0.000009939 0.000001413 11 6 -0.000002913 -0.000006658 0.000001694 12 6 -0.000003508 -0.000003353 -0.000001959 13 6 0.000009020 -0.000000295 0.000004942 14 6 -0.000003092 0.000003703 -0.000005876 15 6 -0.000000045 -0.000002534 0.000000755 16 6 0.000010117 -0.000003900 0.000000265 17 6 -0.000000009 -0.000000722 0.000002828 18 6 0.000000303 -0.000000210 -0.000002152 19 6 0.000000215 -0.000000704 0.000002563 20 6 -0.000001727 -0.000002298 0.000001259 21 6 -0.000000733 0.000001096 0.000001692 22 6 0.000000665 -0.000002309 0.000000104 23 6 -0.000000705 0.000001001 -0.000000936 24 6 0.000000919 0.000000527 0.000000417 25 6 0.000001279 -0.000000969 -0.000003242 26 6 -0.000001206 -0.000000739 -0.000001189 27 6 0.000000520 -0.000000343 0.000000765 28 6 -0.000001442 0.000002308 0.000000866 29 6 0.000001417 -0.000001556 -0.000000557 30 6 0.000000373 -0.000000438 -0.000000728 31 6 0.000002680 -0.000000883 0.000000458 32 1 -0.000000462 0.000001077 0.000000159 33 1 -0.000000497 0.000000749 -0.000000846 34 1 0.000000076 0.000001960 -0.000002860 35 1 -0.000001645 0.000001650 -0.000000960 36 1 -0.000000457 -0.000000757 0.000000972 37 1 -0.000000741 0.000000861 -0.000000634 38 1 -0.000000205 0.000000386 0.000000147 39 1 -0.000000114 0.000000017 -0.000000081 40 1 0.000000357 0.000000617 0.000000782 41 1 -0.000000532 0.000000873 0.000000723 42 1 -0.000000047 0.000000378 0.000000816 43 1 0.000000250 0.000000454 -0.000000117 44 1 -0.000004186 0.000001965 -0.000000762 45 1 0.000001874 0.000000234 -0.000000245 46 1 0.000000657 0.000001111 -0.000000944 47 1 0.000000792 -0.000000301 0.000000268 48 1 0.000000291 -0.000000376 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010117 RMS 0.000002530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007433 RMS 0.000001382 Search for a local minimum. Step number 125 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 DE= 1.90D-10 DEPred=-2.08D-09 R=-9.14D-02 Trust test=-9.14D-02 RLast= 9.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00069 0.00221 0.00263 0.00294 0.00388 Eigenvalues --- 0.00595 0.00665 0.00964 0.01380 0.01476 Eigenvalues --- 0.01626 0.01689 0.01820 0.01905 0.01980 Eigenvalues --- 0.02038 0.02072 0.02145 0.02162 0.02173 Eigenvalues --- 0.02177 0.02203 0.02209 0.02225 0.02260 Eigenvalues --- 0.02281 0.02327 0.02354 0.02468 0.02576 Eigenvalues --- 0.02764 0.03361 0.03802 0.03954 0.04624 Eigenvalues --- 0.04711 0.04983 0.05102 0.05155 0.05382 Eigenvalues --- 0.05574 0.05643 0.05809 0.06285 0.06776 Eigenvalues --- 0.07497 0.08309 0.08436 0.09839 0.10547 Eigenvalues --- 0.12127 0.12649 0.14580 0.14854 0.14912 Eigenvalues --- 0.15039 0.15426 0.15707 0.15796 0.15820 Eigenvalues --- 0.15909 0.15956 0.16036 0.16278 0.17815 Eigenvalues --- 0.18986 0.19157 0.19739 0.20070 0.20838 Eigenvalues --- 0.21605 0.21948 0.22069 0.22199 0.22684 Eigenvalues --- 0.22893 0.23124 0.23341 0.23736 0.24220 Eigenvalues --- 0.24537 0.24965 0.25386 0.26270 0.26316 Eigenvalues --- 0.26833 0.27668 0.28706 0.29701 0.30561 Eigenvalues --- 0.30830 0.31597 0.33232 0.33571 0.34217 Eigenvalues --- 0.34396 0.34720 0.34768 0.35293 0.35437 Eigenvalues --- 0.35464 0.35556 0.35650 0.35736 0.35889 Eigenvalues --- 0.36239 0.36394 0.36540 0.36731 0.37522 Eigenvalues --- 0.37714 0.38616 0.39171 0.40620 0.41537 Eigenvalues --- 0.42219 0.42431 0.43335 0.43868 0.44064 Eigenvalues --- 0.45471 0.46256 0.46782 0.47584 0.47823 Eigenvalues --- 0.48546 0.48777 0.49516 0.50082 0.50527 Eigenvalues --- 0.51530 0.52341 0.54151 0.55404 0.56836 Eigenvalues --- 0.62513 0.63751 1.28378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.91191448D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13786 0.86214 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018261 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28308 0.00001 0.00002 0.00002 0.00004 3.28312 R2 3.25235 0.00000 0.00001 0.00000 0.00001 3.25236 R3 2.56799 0.00000 0.00001 -0.00001 0.00000 2.56799 R4 2.53436 0.00000 0.00000 0.00000 0.00000 2.53436 R5 2.65096 -0.00000 -0.00001 -0.00001 -0.00002 2.65094 R6 1.84005 -0.00000 -0.00000 0.00000 -0.00000 1.84005 R7 2.55412 0.00001 0.00001 0.00002 0.00003 2.55415 R8 2.54572 -0.00001 -0.00001 -0.00000 -0.00001 2.54571 R9 2.72665 0.00000 -0.00001 0.00002 0.00001 2.72666 R10 2.48938 -0.00001 -0.00002 -0.00000 -0.00002 2.48936 R11 2.56826 0.00000 0.00000 0.00000 0.00000 2.56826 R12 2.48546 0.00000 0.00001 -0.00001 0.00000 2.48546 R13 2.45422 -0.00000 -0.00001 0.00000 -0.00001 2.45421 R14 2.60921 0.00000 -0.00000 0.00000 0.00000 2.60921 R15 2.18567 -0.00000 -0.00000 0.00000 0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 0.00000 -0.00000 2.04181 R17 2.04205 0.00000 0.00001 -0.00001 0.00001 2.04206 R18 2.93060 -0.00000 -0.00002 0.00001 -0.00001 2.93059 R19 2.06056 0.00000 0.00001 0.00000 0.00001 2.06057 R20 2.05881 -0.00000 -0.00001 0.00001 0.00000 2.05881 R21 2.95056 0.00000 0.00002 -0.00000 0.00002 2.95057 R22 2.87829 -0.00000 -0.00001 0.00002 0.00000 2.87830 R23 2.89797 0.00000 0.00000 0.00000 0.00000 2.89797 R24 2.84358 0.00000 -0.00000 0.00002 0.00001 2.84359 R25 2.06385 0.00000 0.00001 -0.00000 0.00001 2.06386 R26 2.06136 -0.00000 -0.00000 0.00000 -0.00000 2.06136 R27 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 0.00000 -0.00000 2.06258 R29 2.57710 0.00000 0.00000 -0.00001 -0.00001 2.57710 R30 2.03926 0.00000 0.00000 -0.00000 0.00000 2.03926 R31 2.78285 0.00000 0.00000 -0.00000 0.00000 2.78285 R32 2.71120 0.00000 0.00001 0.00000 0.00001 2.71121 R33 2.64195 0.00000 0.00000 -0.00001 -0.00000 2.64194 R34 2.64076 0.00000 0.00000 -0.00000 0.00000 2.64076 R35 2.61440 0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64086 -0.00000 0.00000 0.00000 0.00000 2.64087 R38 2.04821 0.00000 -0.00000 0.00000 0.00000 2.04821 R39 2.63929 0.00000 0.00001 -0.00000 0.00001 2.63930 R40 2.61616 0.00000 -0.00000 0.00000 0.00000 2.61616 R41 2.04824 -0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04645 -0.00000 0.00000 -0.00000 0.00000 2.04645 R43 2.62958 -0.00000 -0.00001 0.00001 0.00000 2.62958 R44 2.63054 -0.00000 -0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 -0.00000 -0.00001 0.00001 0.00000 2.61577 R46 2.04317 -0.00000 -0.00001 0.00001 -0.00000 2.04317 R47 2.61485 -0.00000 -0.00001 0.00001 -0.00000 2.61485 R48 2.62515 0.00000 -0.00000 0.00000 0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 0.00000 -0.00000 2.04654 R50 2.61111 0.00000 0.00000 -0.00000 0.00000 2.61111 R51 2.04715 0.00000 0.00000 -0.00000 0.00000 2.04715 A1 1.55984 -0.00000 -0.00001 0.00000 -0.00001 1.55983 A2 1.87128 -0.00000 0.00002 -0.00002 0.00000 1.87129 A3 1.91139 0.00000 0.00001 -0.00001 -0.00001 1.91138 A4 2.10250 -0.00000 -0.00003 0.00000 -0.00003 2.10247 A5 2.26614 0.00000 0.00001 0.00001 0.00003 2.26617 A6 1.78736 -0.00000 -0.00001 0.00000 -0.00000 1.78736 A7 1.78767 0.00000 -0.00000 -0.00000 -0.00000 1.78767 A8 1.96260 0.00000 -0.00000 0.00000 -0.00000 1.96260 A9 2.00995 0.00000 0.00001 -0.00000 0.00001 2.00995 A10 2.12365 0.00000 -0.00000 0.00001 0.00000 2.12365 A11 2.14957 -0.00000 -0.00001 -0.00000 -0.00001 2.14956 A12 1.92835 -0.00000 -0.00001 0.00001 0.00000 1.92836 A13 2.14302 0.00000 0.00002 -0.00001 0.00001 2.14303 A14 2.21181 0.00000 -0.00001 -0.00000 -0.00001 2.21180 A15 1.95293 -0.00001 -0.00002 0.00000 -0.00002 1.95291 A16 1.91090 0.00000 0.00002 0.00002 0.00004 1.91094 A17 1.85401 -0.00000 -0.00003 -0.00001 -0.00004 1.85397 A18 1.92478 0.00000 0.00003 -0.00001 0.00001 1.92479 A19 1.91806 0.00000 -0.00000 0.00001 0.00001 1.91806 A20 1.90135 -0.00000 0.00001 -0.00001 0.00000 1.90135 A21 1.91807 -0.00000 0.00001 -0.00000 0.00000 1.91807 A22 1.92540 0.00000 0.00003 -0.00001 0.00002 1.92542 A23 1.86601 0.00000 -0.00001 0.00002 0.00001 1.86602 A24 1.91941 0.00000 -0.00002 0.00000 -0.00002 1.91939 A25 1.90637 -0.00000 0.00001 0.00000 0.00001 1.90638 A26 1.92785 -0.00000 -0.00002 -0.00002 -0.00003 1.92781 A27 1.93838 0.00000 0.00001 -0.00001 0.00001 1.93839 A28 1.92831 -0.00000 -0.00003 0.00002 -0.00001 1.92830 A29 1.88522 -0.00000 0.00001 -0.00001 -0.00000 1.88522 A30 1.91051 -0.00000 -0.00001 -0.00001 -0.00001 1.91050 A31 1.90813 0.00000 0.00001 -0.00000 0.00001 1.90814 A32 1.89247 0.00000 0.00001 0.00000 0.00001 1.89248 A33 1.91400 -0.00000 -0.00000 0.00000 0.00000 1.91400 A34 1.93144 -0.00000 0.00000 -0.00000 -0.00000 1.93144 A35 1.92999 0.00000 0.00000 0.00000 0.00001 1.93000 A36 1.90149 0.00000 -0.00000 0.00000 0.00000 1.90149 A37 1.89358 -0.00000 -0.00000 -0.00000 -0.00000 1.89358 A38 1.89262 0.00000 0.00000 0.00000 0.00000 1.89262 A39 1.98377 -0.00000 0.00001 -0.00001 -0.00000 1.98376 A40 2.13779 0.00000 0.00001 -0.00001 -0.00000 2.13779 A41 2.16149 -0.00000 -0.00001 0.00002 0.00000 2.16149 A42 1.92862 -0.00000 -0.00000 0.00000 -0.00000 1.92862 A43 2.11513 0.00000 0.00001 -0.00000 0.00001 2.11513 A44 2.23919 0.00000 -0.00001 0.00000 -0.00001 2.23918 A45 1.98987 0.00000 0.00001 0.00000 0.00001 1.98988 A46 2.08301 0.00000 0.00001 -0.00000 0.00001 2.08303 A47 2.21024 -0.00000 -0.00002 -0.00000 -0.00002 2.21022 A48 2.11538 -0.00000 -0.00000 -0.00001 -0.00001 2.11537 A49 2.09193 0.00000 -0.00001 0.00001 0.00000 2.09193 A50 2.07588 0.00000 0.00001 -0.00000 0.00001 2.07588 A51 2.10805 -0.00000 -0.00001 0.00000 -0.00000 2.10804 A52 2.09623 -0.00000 -0.00001 -0.00000 -0.00001 2.09622 A53 2.07872 0.00000 0.00001 0.00000 0.00002 2.07874 A54 2.09142 0.00000 -0.00000 0.00000 -0.00000 2.09142 A55 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A56 2.08959 -0.00000 0.00000 -0.00000 0.00000 2.08959 A57 2.09402 -0.00000 0.00000 0.00000 0.00000 2.09403 A58 2.09750 0.00000 -0.00001 0.00000 -0.00000 2.09750 A59 2.09166 0.00000 0.00000 -0.00000 0.00000 2.09166 A60 2.09290 0.00000 -0.00000 -0.00000 -0.00000 2.09290 A61 2.08973 0.00000 -0.00000 0.00000 -0.00000 2.08973 A62 2.10055 -0.00000 0.00000 -0.00000 0.00000 2.10055 A63 2.10641 -0.00000 -0.00001 0.00000 -0.00000 2.10640 A64 2.08099 0.00000 -0.00000 0.00000 -0.00000 2.08099 A65 2.09577 0.00000 0.00001 -0.00000 0.00000 2.09578 A66 2.10508 0.00000 -0.00000 0.00001 0.00000 2.10509 A67 2.13235 -0.00000 0.00000 -0.00001 -0.00001 2.13234 A68 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 A69 2.09118 -0.00000 -0.00000 0.00000 -0.00000 2.09118 A70 2.09001 -0.00000 -0.00001 0.00000 -0.00001 2.09001 A71 2.10193 0.00000 0.00002 -0.00000 0.00001 2.10194 A72 2.07174 -0.00000 -0.00000 0.00000 0.00000 2.07174 A73 2.07411 -0.00000 -0.00000 0.00000 0.00000 2.07411 A74 2.13734 0.00000 0.00000 -0.00001 -0.00000 2.13734 A75 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 A76 2.09256 0.00000 0.00001 -0.00000 0.00001 2.09257 A77 2.12621 -0.00000 -0.00001 0.00000 -0.00001 2.12621 A78 2.07805 -0.00000 -0.00000 0.00000 0.00000 2.07805 A79 2.12719 0.00000 -0.00000 -0.00000 -0.00000 2.12718 A80 2.07795 0.00000 0.00001 -0.00000 0.00000 2.07795 A81 2.07980 -0.00000 -0.00000 -0.00000 -0.00001 2.07979 A82 2.05326 0.00000 0.00000 0.00001 0.00001 2.05327 A83 2.15009 -0.00000 -0.00000 -0.00000 -0.00000 2.15009 A84 3.13949 0.00000 -0.00004 0.00008 0.00003 3.13952 A85 3.14453 -0.00000 -0.00001 0.00001 -0.00000 3.14453 D1 -0.00088 0.00000 -0.00002 0.00001 -0.00001 -0.00089 D2 3.12330 0.00000 -0.00001 0.00003 0.00002 3.12332 D3 0.00786 -0.00000 0.00003 -0.00003 -0.00001 0.00785 D4 -3.11159 -0.00000 0.00004 -0.00002 0.00001 -3.11158 D5 1.15822 0.00000 0.00011 -0.00007 0.00004 1.15826 D6 -0.96106 -0.00000 0.00011 -0.00007 0.00005 -0.96101 D7 -3.05793 -0.00000 0.00012 -0.00005 0.00007 -3.05787 D8 0.00897 -0.00000 -0.00001 0.00002 0.00002 0.00899 D9 3.07340 -0.00000 -0.00011 0.00003 -0.00008 3.07332 D10 -0.01110 -0.00000 -0.00001 -0.00003 -0.00004 -0.01114 D11 3.13154 0.00000 0.00001 0.00000 0.00001 3.13156 D12 -3.06605 -0.00000 0.00011 -0.00004 0.00008 -3.06597 D13 0.07660 0.00000 0.00013 -0.00001 0.00013 0.07672 D14 -1.59043 -0.00000 0.00003 -0.00009 -0.00006 -1.59049 D15 2.55331 0.00000 0.00000 -0.00009 -0.00009 2.55322 D16 0.50277 -0.00000 -0.00000 -0.00009 -0.00009 0.50268 D17 1.45639 -0.00000 -0.00010 -0.00008 -0.00018 1.45621 D18 -0.68305 -0.00000 -0.00013 -0.00008 -0.00021 -0.68327 D19 -2.73360 -0.00000 -0.00014 -0.00008 -0.00021 -2.73381 D20 -0.00431 0.00000 0.00002 -0.00001 0.00001 -0.00430 D21 3.13075 -0.00000 -0.00001 -0.00001 -0.00002 3.13073 D22 -0.00205 -0.00000 -0.00003 -0.00000 -0.00003 -0.00208 D23 -3.13700 0.00000 0.00001 -0.00001 -0.00000 -3.13700 D24 0.00778 0.00000 0.00002 0.00002 0.00004 0.00782 D25 -3.13491 0.00000 -0.00000 -0.00001 -0.00001 -3.13493 D26 -0.00636 -0.00000 0.00001 0.00001 0.00002 -0.00634 D27 -3.13027 -0.00000 -0.00001 -0.00000 -0.00001 -3.13028 D28 0.01278 -0.00000 0.00002 -0.00004 -0.00002 0.01276 D29 -3.13988 -0.00000 -0.00002 0.00001 -0.00001 -3.13989 D30 0.88834 -0.00000 -0.00008 0.00002 -0.00006 0.88828 D31 3.01120 0.00000 -0.00005 0.00001 -0.00005 3.01116 D32 -1.15362 -0.00000 -0.00008 -0.00001 -0.00009 -1.15371 D33 3.01987 -0.00000 -0.00005 0.00003 -0.00002 3.01985 D34 -1.14046 0.00000 -0.00002 0.00002 -0.00000 -1.14046 D35 0.97791 -0.00000 -0.00005 0.00001 -0.00004 0.97786 D36 -1.16693 0.00000 -0.00002 0.00002 -0.00000 -1.16693 D37 0.95594 0.00000 0.00000 0.00001 0.00001 0.95595 D38 3.07430 0.00000 -0.00002 -0.00001 -0.00003 3.07427 D39 -1.01744 0.00000 -0.00003 -0.00000 -0.00003 -1.01747 D40 1.10611 -0.00000 -0.00005 0.00000 -0.00005 1.10606 D41 -3.10974 -0.00000 -0.00006 0.00001 -0.00005 -3.10979 D42 -3.13592 -0.00000 -0.00004 0.00000 -0.00004 -3.13595 D43 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-1.11528 -0.00000 -0.00013 -0.00006 -0.00020 -1.11548 D62 0.98224 -0.00000 -0.00013 -0.00007 -0.00020 0.98205 D63 2.39234 -0.00000 -0.00014 0.00012 -0.00002 2.39232 D64 -0.76846 -0.00000 -0.00013 0.00014 0.00001 -0.76845 D65 -1.75092 -0.00000 -0.00015 0.00012 -0.00003 -1.75095 D66 1.37147 -0.00000 -0.00014 0.00014 -0.00000 1.37147 D67 0.32943 -0.00000 -0.00014 0.00012 -0.00002 0.32941 D68 -2.83136 -0.00000 -0.00013 0.00014 0.00001 -2.83135 D69 -0.01316 0.00000 -0.00003 0.00005 0.00002 -0.01315 D70 3.14045 0.00000 0.00001 -0.00000 0.00000 3.14045 D71 3.10429 0.00000 -0.00004 0.00004 -0.00000 3.10429 D72 -0.02528 -0.00000 -0.00001 -0.00001 -0.00002 -0.02529 D73 2.85388 -0.00000 -0.00017 -0.00012 -0.00029 2.85359 D74 -0.28870 -0.00000 -0.00015 -0.00012 -0.00027 -0.28897 D75 -0.30031 -0.00000 -0.00020 -0.00007 -0.00028 -0.30059 D76 2.84030 -0.00000 -0.00018 -0.00007 -0.00026 2.84004 D77 3.12812 0.00000 -0.00003 0.00002 -0.00001 3.12811 D78 -0.03430 -0.00000 -0.00004 0.00001 -0.00003 -0.03433 D79 -0.01250 -0.00000 -0.00005 0.00002 -0.00003 -0.01253 D80 3.10827 -0.00000 -0.00006 0.00001 -0.00005 3.10822 D81 -3.13129 -0.00000 0.00001 -0.00001 -0.00000 -3.13129 D82 0.00513 0.00000 0.00002 -0.00001 0.00001 0.00515 D83 0.00934 0.00000 0.00003 -0.00001 0.00002 0.00936 D84 -3.13742 0.00000 0.00004 -0.00001 0.00003 -3.13739 D85 0.00664 0.00000 0.00003 -0.00001 0.00002 0.00666 D86 3.13846 -0.00000 0.00000 -0.00001 -0.00001 3.13845 D87 -3.11433 0.00000 0.00004 -0.00000 0.00004 -3.11429 D88 0.01749 0.00000 0.00001 -0.00000 0.00001 0.01750 D89 3.14112 -0.00000 0.00001 -0.00001 -0.00000 3.14112 D90 0.00250 -0.00000 0.00001 -0.00001 -0.00000 0.00250 D91 0.00923 0.00000 0.00004 -0.00001 0.00003 0.00926 D92 -3.12938 0.00000 0.00003 -0.00000 0.00003 -3.12935 D93 3.13896 -0.00000 -0.00003 0.00002 -0.00001 3.13895 D94 -0.00106 0.00000 -0.00001 0.00001 -0.00000 -0.00106 D95 -0.00561 -0.00000 -0.00003 0.00001 -0.00001 -0.00563 D96 3.13755 -0.00000 -0.00001 0.00000 -0.00000 3.13755 D97 -0.00039 0.00000 0.00001 -0.00000 0.00001 -0.00038 D98 -3.13676 -0.00000 -0.00001 -0.00001 -0.00001 -3.13677 D99 3.13962 -0.00000 -0.00001 0.00001 -0.00000 3.13962 D100 0.00325 -0.00000 -0.00003 0.00001 -0.00002 0.00323 D101 -3.11103 0.00000 -0.00001 -0.00002 -0.00003 -3.11107 D102 0.01925 -0.00000 -0.00002 -0.00002 -0.00003 0.01922 D103 -0.00132 -0.00000 -0.00002 0.00002 -0.00000 -0.00132 D104 3.12897 -0.00000 -0.00002 0.00002 -0.00000 3.12897 D105 -0.02424 0.00000 0.00003 -0.00000 0.00003 -0.02421 D106 3.10847 0.00000 0.00003 0.00001 0.00003 3.10851 D107 -3.13343 0.00000 0.00003 -0.00004 -0.00000 -3.13343 D108 -0.00071 0.00000 0.00003 -0.00003 0.00000 -0.00071 D109 -3.14079 0.00000 -0.00001 0.00002 0.00001 -3.14079 D110 0.00246 -0.00000 -0.00001 0.00001 0.00000 0.00246 D111 0.01219 0.00000 -0.00001 0.00002 0.00001 0.01219 D112 -3.12774 0.00000 -0.00000 0.00000 0.00000 -3.12774 D113 -3.14142 0.00000 0.00003 -0.00003 -0.00000 -3.14143 D114 -0.00176 -0.00000 0.00001 -0.00002 -0.00000 -0.00176 D115 -0.00149 0.00000 0.00002 -0.00002 0.00000 -0.00149 D116 3.13817 -0.00000 0.00001 -0.00000 0.00000 3.13817 D117 -0.00054 -0.00000 -0.00001 0.00001 -0.00000 -0.00054 D118 3.14124 -0.00000 -0.00002 0.00002 -0.00001 3.14124 D119 -3.14016 0.00000 0.00000 -0.00001 -0.00000 -3.14017 D120 0.00162 -0.00000 -0.00001 -0.00000 -0.00001 0.00161 D121 3.13450 -0.00000 -0.00002 0.00003 0.00001 3.13451 D122 0.00166 -0.00000 -0.00002 0.00002 0.00000 0.00166 D123 -0.00728 0.00000 -0.00001 0.00002 0.00001 -0.00727 D124 -3.14012 0.00000 -0.00000 0.00001 0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000987 0.000006 NO RMS Displacement 0.000183 0.000004 NO Predicted change in Energy=-2.183442D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003771 7.876135 6.630930 2 9 0 -2.037028 10.799007 2.860042 3 9 0 2.341992 9.517115 -0.057575 4 8 0 1.068446 8.394039 4.422425 5 7 0 1.132520 11.116128 5.112653 6 7 0 2.111644 10.809710 5.992566 7 7 0 2.806424 12.409964 4.556865 8 7 0 -0.505547 7.375486 6.475019 9 7 0 3.789996 4.382809 12.017859 10 6 0 3.088102 11.611633 5.620060 11 6 0 1.571724 12.064864 4.263091 12 6 0 -0.112530 10.386941 5.120504 13 6 0 -0.073877 9.166391 4.164603 14 6 0 -1.363288 8.304990 4.347095 15 6 0 -1.347223 7.085143 3.417866 16 6 0 -1.492513 7.846349 5.774424 17 6 0 -2.215702 7.206108 8.006468 18 6 0 -0.890182 7.012955 7.750578 19 6 0 3.003318 4.831968 11.298738 20 6 0 0.112426 6.461164 8.677359 21 6 0 -0.129343 6.399384 10.052964 22 6 0 0.812298 5.864682 10.914032 23 6 0 2.024297 5.386577 10.408617 24 6 0 2.280252 5.453621 9.037253 25 6 0 1.330406 5.986984 8.182900 26 6 0 0.038765 9.658169 2.727458 27 6 0 1.154980 9.346415 1.957269 28 6 0 1.257071 9.832192 0.665127 29 6 0 0.283109 10.631456 0.093072 30 6 0 -0.835704 10.950830 0.852054 31 6 0 -0.934605 10.461814 2.140574 32 1 0 4.037330 11.627478 6.135954 33 1 0 0.962416 12.462267 3.464007 34 1 0 0.964564 8.014196 5.312953 35 1 0 -2.224894 8.931463 4.106364 36 1 0 -2.763594 6.974919 8.906961 37 1 0 -1.054968 6.790255 10.460573 38 1 0 0.620337 5.822158 11.979918 39 1 0 3.222408 5.085730 8.647645 40 1 0 1.524249 6.036170 7.118593 41 1 0 1.941962 8.734700 2.376149 42 1 0 0.407111 10.991395 -0.920792 43 1 0 -1.632975 11.572223 0.462470 44 1 0 -0.928044 11.056580 4.845715 45 1 0 -0.261670 10.050281 6.145868 46 1 0 -0.449602 6.493871 3.603795 47 1 0 -2.225829 6.459179 3.588367 48 1 0 -1.344619 7.399118 2.372533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867994 0.000000 3 F 8.718148 5.415861 0.000000 4 O 4.661402 4.227160 4.790994 0.000000 5 N 5.469152 3.901391 5.545352 2.808966 0.000000 6 N 5.931344 5.198490 6.190967 3.064159 1.351600 7 N 7.656090 5.378979 5.466016 4.377933 2.187434 8 N 2.552662 5.209030 7.441092 2.779936 4.304847 9 N 9.347599 12.609021 13.201285 9.010406 10.004080 10 C 7.217114 5.877501 6.097477 3.983247 2.080214 11 C 6.639825 4.073577 5.074691 3.708590 1.347130 12 C 4.116407 2.997195 5.796014 2.419437 1.442888 13 C 4.041264 2.867277 4.877111 1.402820 2.481062 14 C 2.844469 2.980835 5.882131 2.434529 3.836357 15 C 3.700486 3.818349 5.621699 2.925373 5.026954 16 C 1.737352 4.184293 7.176845 2.947266 4.245020 17 C 1.721074 6.279057 9.546838 5.004215 5.905337 18 C 2.542824 6.290214 8.813911 4.101246 5.280720 19 C 8.193931 11.498792 12.302593 7.982214 9.014332 20 C 3.987569 7.568237 9.518869 4.770161 5.951168 21 C 4.706745 8.644887 10.865116 6.092316 6.945980 22 C 6.078922 9.865747 11.664321 6.971672 7.831744 23 C 6.763896 10.137541 11.256263 6.767050 7.853041 24 C 6.291254 9.239589 9.961511 5.604567 6.984537 25 C 4.976203 7.926411 9.021672 4.472550 5.981111 26 C 5.260206 2.372341 3.616789 2.351847 3.001850 27 C 6.426511 3.621317 2.344724 2.644146 3.617850 28 C 7.587604 4.074736 1.341128 4.027550 4.630820 29 C 7.819140 3.614862 2.345943 4.936202 5.113961 30 C 6.895627 2.344833 3.602876 4.786494 4.696162 31 C 5.579470 1.358922 4.057142 3.673521 3.678911 32 H 7.993415 6.950956 6.759261 4.712280 3.121946 33 H 6.840515 3.482509 4.793609 4.180944 2.135196 34 H 4.183755 4.772997 5.744445 0.973710 3.112926 35 H 2.844960 2.253072 6.207884 3.351836 4.130085 36 H 2.459714 7.191438 10.625097 6.067083 6.835648 37 H 4.432058 8.648850 11.384487 6.598503 7.217931 38 H 6.779724 10.723934 12.708975 7.995690 8.686068 39 H 7.114690 9.685017 9.807812 5.782468 7.295855 40 H 4.911849 7.314545 8.017673 3.610626 5.475694 41 H 6.580317 4.508644 2.587511 2.250851 3.716834 42 H 8.852540 4.506166 2.581164 5.977759 6.078177 43 H 7.320522 2.551366 4.504917 5.751502 5.429566 44 H 4.196530 2.288905 6.091416 3.354739 2.078636 45 H 3.532890 3.809086 6.748780 2.735434 2.036499 46 H 4.194994 4.648364 5.508052 2.566176 5.113220 47 H 3.445308 4.404568 6.596124 3.910445 5.940465 48 H 4.595027 3.503762 4.897187 3.318856 5.240290 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344692 6.324116 0.000000 9 N 8.968059 11.003139 7.624361 0.000000 10 C 1.317313 1.359065 5.620518 9.678863 0.000000 11 C 2.204089 1.315249 5.585513 11.138722 2.084750 12 C 2.426144 3.595915 3.325363 9.942475 3.463160 13 C 3.289141 4.355545 2.954946 9.974257 4.253901 14 C 4.588720 5.855025 2.475431 10.038947 5.689394 15 C 5.697828 6.848637 3.184164 10.375621 6.709015 16 C 4.671086 6.386697 1.298710 8.881525 5.931545 17 C 5.980608 8.012592 2.301880 7.754397 7.296159 18 C 5.149458 7.279589 1.380733 6.857946 6.443113 19 C 8.042633 10.144833 6.484588 1.156608 8.844119 20 C 5.487698 7.721678 2.463366 5.385445 6.687978 21 C 6.399987 8.657535 3.727733 4.825827 7.561094 22 C 7.096649 9.339744 4.870737 3.504435 8.138358 23 C 6.994248 9.175112 5.082230 2.591313 7.925483 24 C 6.163298 8.291046 4.244913 3.508557 7.088790 25 C 5.354118 7.522063 2.866272 4.830101 6.426066 26 C 4.035320 4.310342 4.421667 11.323106 4.634828 27 C 4.397734 4.344020 5.201152 11.523722 4.720616 28 C 5.483379 4.918438 6.549586 12.845077 5.574087 29 C 6.178943 5.427306 7.207813 13.912023 6.275056 30 C 5.927195 5.396276 6.671569 13.755406 6.210217 31 C 4.923262 4.860972 5.338252 12.523455 5.441606 32 H 2.097039 2.149636 6.231544 9.335053 1.080478 33 H 3.231916 2.144164 6.090686 12.101291 3.144945 34 H 3.097186 4.825649 1.979792 8.131777 4.188709 35 H 5.088332 6.133276 3.314777 10.929817 6.140237 36 H 6.853267 8.915613 3.342689 7.703652 8.157524 37 H 6.793124 9.019160 4.065587 5.629796 7.990075 38 H 7.933981 10.162671 5.829610 3.481365 8.947384 39 H 6.406808 8.399520 4.884765 3.489211 7.195257 40 H 4.939601 6.987967 2.515557 5.645353 5.981390 41 H 4.172881 4.360090 4.963718 10.738564 4.484790 42 H 7.122708 6.146037 8.282860 14.917306 7.096136 43 H 6.722020 6.097060 7.418520 14.650027 6.992199 44 H 3.258207 3.982629 4.047665 10.873765 4.127605 45 H 2.496568 4.184045 2.705983 9.111340 3.732997 46 H 5.558118 6.819839 3.004047 9.655426 6.540043 47 H 6.597042 7.853242 3.483066 10.562092 7.675508 48 H 6.056611 6.863749 4.187480 11.335550 6.923925 11 12 13 14 15 11 C 0.000000 12 C 2.527310 0.000000 13 C 3.334494 1.550801 0.000000 14 C 4.770536 2.548936 1.561376 0.000000 15 C 5.833720 3.914755 2.551592 1.533542 0.000000 16 C 5.428587 2.964215 2.519239 1.504765 2.480707 17 C 7.208674 4.782240 4.815605 3.914736 4.671632 18 C 6.614026 4.348082 4.261791 3.671087 4.357349 19 C 10.191397 8.873376 8.896754 8.913723 9.279663 20 C 7.281261 5.302221 5.264782 4.932404 5.493832 21 C 8.277314 6.342717 6.506321 6.140919 6.780709 22 C 9.124363 7.407503 7.565803 7.335730 7.895920 23 C 9.086904 7.585104 7.594540 7.532258 7.944990 24 C 8.185547 6.738247 6.562721 6.588116 6.884617 25 C 7.236281 5.551572 5.312942 5.229009 5.575051 26 C 3.240419 2.506126 1.523128 2.533786 3.003014 27 C 3.588936 3.563051 2.532750 3.624570 3.675285 28 C 4.246078 4.694032 3.802768 4.770275 4.680406 29 C 4.593936 5.048899 4.341798 5.120525 5.127239 30 C 4.321106 4.365846 3.838956 4.415216 4.667824 31 C 3.654660 3.092151 2.552581 3.115188 3.633681 32 H 3.127001 4.448754 5.181235 6.588294 7.550777 33 H 1.080611 2.864694 3.525271 4.844760 5.852353 34 H 4.228329 2.612869 1.929928 2.536994 3.130313 35 H 4.925147 2.758437 2.164591 1.092147 2.157135 36 H 8.140520 5.745197 5.875976 4.952002 5.669957 37 H 8.551597 6.506972 6.800574 6.305878 7.054934 38 H 9.971256 8.271995 8.529067 8.267962 8.875537 39 H 8.405795 7.187863 6.900359 7.063071 7.227017 40 H 6.670930 5.059705 4.591117 4.600719 4.800112 41 H 3.845468 3.805564 2.729200 3.872203 3.824258 42 H 5.420452 6.093656 5.424318 6.172660 6.095938 43 H 4.995749 5.041222 4.682371 5.083095 5.380512 44 H 2.757704 1.090408 2.183193 2.830072 4.241082 45 H 3.311304 1.089474 2.177599 2.737733 4.172824 46 H 5.962918 4.191660 2.756453 2.160432 1.090823 47 H 6.804438 4.716014 3.505987 2.174089 1.092176 48 H 5.817943 4.242225 2.819495 2.172522 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227675 1.363741 0.000000 19 C 7.734147 6.611637 5.701358 0.000000 20 C 3.594663 2.534801 1.472623 4.228849 0.000000 21 C 4.717823 3.031805 2.501265 3.717837 1.398056 22 C 5.971158 4.407055 3.771526 2.452563 2.418330 23 C 6.316184 5.201788 4.266669 1.434708 2.794144 24 C 5.532175 4.934301 3.760148 2.454300 2.417465 25 C 4.150526 3.753967 2.484056 3.720369 1.397430 26 C 3.861542 6.242049 5.752551 10.273638 6.754820 27 C 4.881607 7.248118 6.571922 10.538483 7.387232 28 C 6.132593 8.535324 7.922273 11.879616 8.767548 29 C 6.571713 8.977689 8.550296 12.907383 9.545179 30 C 5.856528 8.192251 7.943517 12.700857 9.071463 31 C 4.511850 6.830047 6.585496 11.448772 7.735052 32 H 6.708711 7.883384 6.941269 8.596655 6.968099 33 H 5.715891 7.639476 7.176477 11.125185 7.994670 34 H 2.505665 4.245246 3.222512 7.079033 3.802272 35 H 2.120443 4.264709 4.329252 9.791338 5.697318 36 H 3.491107 1.079131 2.201894 6.600766 2.930555 37 H 4.823565 2.746429 2.724119 4.583349 2.156609 38 H 6.860732 5.074125 4.646179 2.668910 3.401941 39 H 6.173079 5.871980 4.629506 2.672206 3.400689 40 H 3.766218 4.017998 2.680111 4.594709 2.145603 41 H 4.912541 7.164025 6.314265 9.796448 6.944164 42 H 7.637133 10.045074 9.628272 13.928236 10.617642 43 H 6.489893 8.735813 8.628742 13.577590 9.831263 44 H 3.389204 5.145343 4.979012 9.789939 6.073048 45 H 2.551521 3.920382 3.492202 8.027640 4.407965 46 H 2.761971 4.796865 4.202305 8.596320 5.104703 47 H 2.690880 4.480806 4.406203 9.457357 5.600471 48 H 3.434348 5.704144 5.411008 10.255337 6.538621 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406332 1.397487 0.000000 24 C 2.780698 2.417883 1.396655 0.000000 25 C 2.407921 2.782531 2.407445 1.384415 0.000000 26 C 8.019413 9.055876 9.010496 7.906707 6.701327 27 C 8.710612 9.615794 9.373437 8.157589 7.076371 28 C 10.091472 10.999046 10.737212 9.503225 8.444401 29 C 10.829589 11.836188 11.702604 10.526012 9.386866 30 C 10.289381 11.394218 11.422277 10.340502 9.114444 31 C 8.930717 10.057776 10.142666 9.109418 7.852648 32 H 7.748361 8.151115 7.826672 7.044244 6.582750 33 H 9.020247 9.952564 9.970987 9.050905 8.020764 34 H 5.125617 6.001306 5.830369 4.707227 3.532707 35 H 6.794469 8.060646 8.386908 7.530298 6.158592 36 H 2.929819 4.248289 5.263241 5.269887 4.273303 37 H 1.084300 2.132836 3.384506 3.864728 3.394562 38 H 2.146709 1.083868 2.151702 3.398590 3.866357 39 H 3.864562 3.398809 2.151046 1.083880 2.146606 40 H 3.387746 3.865441 3.390616 2.142933 1.082932 41 H 8.287189 9.077918 8.702715 7.433050 6.453084 42 H 11.907883 12.903892 12.743029 11.547219 10.429468 43 H 10.999852 12.156912 12.270440 11.237328 9.979056 44 H 7.031560 8.173681 8.474144 7.697746 6.475971 45 H 5.349015 6.434907 6.719137 5.995895 4.816076 46 H 6.457807 7.444987 7.324744 6.169011 4.938984 47 H 6.796311 7.952924 8.107395 7.141868 5.829194 48 H 7.839986 8.942258 8.943073 7.832186 6.550591 26 27 28 29 30 26 C 0.000000 27 C 1.391516 0.000000 28 C 2.401617 1.384208 0.000000 29 C 2.819038 2.426256 1.383717 0.000000 30 C 2.439837 2.785403 2.380337 1.389171 0.000000 31 C 1.392023 2.375728 2.716029 2.388277 1.381738 32 H 5.611110 5.565304 6.393969 7.183499 7.219689 33 H 3.042795 3.466392 3.851993 3.895706 3.512830 34 H 3.200709 3.615479 4.999296 5.878910 5.635992 35 H 2.748387 4.026703 4.977701 5.028575 4.074092 36 H 7.296527 8.323307 9.605081 10.016851 9.187282 37 H 8.319992 9.150083 10.514260 11.136891 10.472922 38 H 10.033007 10.637656 12.021244 12.827321 12.339072 39 H 8.129662 8.196880 9.492736 10.610149 10.565932 40 H 5.882824 6.142748 7.491888 8.486167 8.306189 41 H 2.144382 1.081201 2.145031 3.400281 3.866461 42 H 3.901653 3.398309 2.140403 1.082984 2.165460 43 H 3.404186 3.867989 3.379519 2.166305 1.083303 44 H 2.716116 3.950542 4.873518 4.922930 3.996128 45 H 3.453917 4.477353 5.691455 6.104988 5.400460 46 H 3.319526 3.663706 4.763705 5.475550 5.252203 47 H 4.012865 4.735660 5.661549 5.993309 5.440109 48 H 2.672646 3.195685 3.950174 4.277084 3.896859 31 32 33 34 35 31 C 0.000000 32 H 6.483979 0.000000 33 H 3.058100 4.158277 0.000000 34 H 4.434148 4.814045 4.817047 0.000000 35 H 2.805557 7.113591 4.799807 3.531271 0.000000 36 H 7.828642 8.693524 8.580204 5.281681 5.211909 37 H 9.094901 8.248185 9.230033 5.663438 6.806576 38 H 10.988947 8.917931 10.804111 7.026517 8.930620 39 H 9.408774 7.054584 9.294674 4.979352 8.067589 40 H 7.100209 6.208372 7.413932 2.736087 5.613584 41 H 3.363489 5.186027 4.004710 3.177932 4.516087 42 H 3.384172 7.961203 4.658142 6.930660 6.036809 43 H 2.129967 8.021461 4.066627 6.552400 4.538936 44 H 2.769762 5.161936 2.731102 3.613361 2.597033 45 H 4.082228 4.579198 3.808995 2.518538 3.043940 46 H 4.256855 7.273122 6.134744 2.689326 3.057137 47 H 4.447972 8.510504 6.798341 3.945996 2.525968 48 H 3.098714 7.810745 5.670027 3.789026 2.475710 36 37 38 39 40 36 H 0.000000 37 H 2.316725 0.000000 38 H 4.714118 2.460136 0.000000 39 H 6.282396 4.948541 4.291519 0.000000 40 H 4.739737 4.288337 4.949276 2.474890 0.000000 41 H 8.239575 8.838573 10.122350 7.367916 5.472415 42 H 11.080171 12.219768 13.899453 11.591280 9.509678 43 H 9.681060 11.097900 13.068752 11.517223 9.215201 44 H 6.043419 7.052962 8.982956 8.205606 6.031935 45 H 4.831264 5.465691 7.258864 6.560827 4.499866 46 H 5.805991 6.889827 8.470856 6.395854 4.057017 47 H 5.370533 6.979093 8.883951 7.560816 5.167641 48 H 6.700163 8.116095 9.932256 8.098551 5.710790 41 42 43 44 45 41 H 0.000000 42 H 4.279984 0.000000 43 H 4.949129 2.532336 0.000000 44 H 4.441489 5.919417 4.469413 0.000000 45 H 4.560431 7.160352 6.041340 1.774003 0.000000 46 H 3.499715 6.436892 6.087524 4.752850 4.375557 47 H 4.900811 6.914179 6.022120 4.939764 4.826463 48 H 3.547591 5.178707 4.598511 4.434771 4.737035 46 47 48 46 H 0.000000 47 H 1.776632 0.000000 48 H 1.771026 1.771516 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338040 0.0735407 0.0655826 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1330750014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0919685666 Hartrees. 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-44707.chk" B after Tr= 0.000134 0.000043 -0.000075 Rot= 1.000000 -0.000003 0.000002 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.92D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000273 0.000000050 -0.000001610 2 9 -0.000001175 0.000000618 -0.000000370 3 9 0.000000052 0.000000434 0.000000354 4 8 0.000001137 -0.000000540 -0.000001586 5 7 0.000004294 -0.000001617 -0.000000983 6 7 -0.000004539 0.000001416 -0.000000492 7 7 -0.000000812 0.000000931 -0.000001336 8 7 -0.000001101 -0.000002816 -0.000001710 9 7 -0.000001557 0.000000607 -0.000000249 10 6 0.000001448 -0.000001202 0.000001222 11 6 -0.000004113 0.000001453 0.000001087 12 6 0.000000552 0.000000811 0.000000500 13 6 -0.000001438 0.000000599 0.000000945 14 6 -0.000000977 0.000000722 -0.000001410 15 6 -0.000000906 -0.000000630 -0.000000394 16 6 0.000000156 0.000001959 0.000000210 17 6 -0.000002307 0.000000172 -0.000000898 18 6 0.000002441 0.000000959 0.000001837 19 6 0.000000064 0.000000467 -0.000000325 20 6 0.000000160 -0.000000405 -0.000001127 21 6 0.000000152 -0.000000606 0.000002119 22 6 0.000002074 -0.000000990 -0.000000040 23 6 -0.000001673 0.000000435 0.000000050 24 6 0.000000121 -0.000000498 0.000001513 25 6 0.000001123 0.000000158 -0.000001379 26 6 0.000001571 -0.000002190 -0.000000633 27 6 -0.000001569 0.000000672 0.000002547 28 6 -0.000000277 0.000001195 0.000000851 29 6 0.000000365 -0.000001180 -0.000000128 30 6 0.000000082 0.000000018 -0.000000083 31 6 0.000002398 -0.000000324 0.000000725 32 1 0.000000187 0.000000305 0.000000762 33 1 0.000000426 -0.000001185 0.000000855 34 1 0.000000691 0.000000674 -0.000000286 35 1 0.000000546 -0.000001233 0.000000459 36 1 -0.000000296 -0.000001086 0.000000600 37 1 -0.000000527 -0.000000178 0.000000085 38 1 -0.000000290 -0.000000206 -0.000000726 39 1 -0.000000382 0.000000419 0.000000038 40 1 0.000000223 0.000000196 0.000000123 41 1 -0.000000023 0.000000489 -0.000000016 42 1 0.000000617 0.000000291 0.000000517 43 1 0.000000140 0.000000128 0.000000145 44 1 0.000000745 0.000001229 -0.000000460 45 1 -0.000000203 -0.000000777 -0.000001203 46 1 0.000001098 0.000000460 0.000000693 47 1 0.000000579 -0.000000410 -0.000000719 48 1 0.000000447 0.000000205 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004539 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003688 RMS 0.000000811 Search for a local minimum. Step number 126 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 DE= -1.46D-09 DEPred=-2.18D-09 R= 6.70D-01 Trust test= 6.70D-01 RLast= 9.57D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00195 0.00269 0.00279 0.00315 0.00403 Eigenvalues --- 0.00623 0.00809 0.01093 0.01432 0.01496 Eigenvalues --- 0.01631 0.01763 0.01844 0.01899 0.02014 Eigenvalues --- 0.02033 0.02095 0.02116 0.02171 0.02179 Eigenvalues --- 0.02198 0.02210 0.02234 0.02242 0.02262 Eigenvalues --- 0.02316 0.02354 0.02389 0.02538 0.02566 Eigenvalues --- 0.02806 0.03675 0.03830 0.04187 0.04737 Eigenvalues --- 0.04898 0.04994 0.05188 0.05259 0.05524 Eigenvalues --- 0.05621 0.05737 0.05784 0.06298 0.07064 Eigenvalues --- 0.07747 0.08304 0.08699 0.09776 0.11270 Eigenvalues --- 0.12281 0.12803 0.14573 0.14874 0.14918 Eigenvalues --- 0.15050 0.15457 0.15693 0.15796 0.15817 Eigenvalues --- 0.15907 0.15969 0.16041 0.16264 0.17830 Eigenvalues --- 0.18788 0.19257 0.19900 0.20257 0.20642 Eigenvalues --- 0.21528 0.21926 0.22152 0.22287 0.22741 Eigenvalues --- 0.23088 0.23334 0.23510 0.23801 0.24303 Eigenvalues --- 0.24598 0.25007 0.25421 0.26080 0.26415 Eigenvalues --- 0.26859 0.27658 0.28702 0.30069 0.30970 Eigenvalues --- 0.31535 0.32409 0.33510 0.33839 0.34310 Eigenvalues --- 0.34501 0.34738 0.35018 0.35283 0.35467 Eigenvalues --- 0.35477 0.35577 0.35657 0.35754 0.35903 Eigenvalues --- 0.36354 0.36441 0.36509 0.36893 0.37562 Eigenvalues --- 0.37841 0.38740 0.39265 0.40572 0.41979 Eigenvalues --- 0.42377 0.43217 0.43544 0.43934 0.44207 Eigenvalues --- 0.45526 0.46301 0.46790 0.47601 0.47874 Eigenvalues --- 0.48743 0.48863 0.49602 0.50143 0.50698 Eigenvalues --- 0.51653 0.52188 0.54079 0.55380 0.56815 Eigenvalues --- 0.62733 0.63960 1.28564 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-6.24861632D-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: 0.69467 0.30533 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 -0.00001 0.00001 -0.00000 3.28312 R2 3.25236 0.00000 -0.00000 0.00001 0.00000 3.25236 R3 2.56799 0.00000 -0.00000 0.00000 0.00000 2.56799 R4 2.53436 -0.00000 -0.00000 0.00000 -0.00000 2.53436 R5 2.65094 0.00000 0.00001 -0.00000 0.00000 2.65095 R6 1.84005 -0.00000 0.00000 -0.00000 -0.00000 1.84004 R7 2.55415 -0.00000 -0.00001 -0.00000 -0.00001 2.55414 R8 2.54571 -0.00000 0.00000 -0.00001 -0.00001 2.54570 R9 2.72666 -0.00000 -0.00000 0.00000 -0.00000 2.72666 R10 2.48936 0.00000 0.00001 -0.00000 0.00000 2.48936 R11 2.56826 0.00000 -0.00000 0.00000 0.00000 2.56826 R12 2.48546 0.00000 -0.00000 0.00000 0.00000 2.48546 R13 2.45421 -0.00000 0.00000 -0.00000 0.00000 2.45421 R14 2.60921 0.00000 -0.00000 0.00000 0.00000 2.60921 R15 2.18567 -0.00000 -0.00000 0.00000 -0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R18 2.93059 -0.00000 0.00000 -0.00000 -0.00000 2.93059 R19 2.06057 0.00000 -0.00000 0.00001 0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 -0.00000 -0.00000 2.05881 R21 2.95057 0.00000 -0.00001 0.00001 -0.00000 2.95057 R22 2.87830 -0.00000 -0.00000 -0.00001 -0.00001 2.87829 R23 2.89797 -0.00000 -0.00000 0.00000 0.00000 2.89798 R24 2.84359 -0.00000 -0.00000 0.00000 0.00000 2.84359 R25 2.06386 -0.00000 -0.00000 -0.00000 -0.00000 2.06386 R26 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 0.00000 -0.00000 0.00000 2.06258 R29 2.57710 0.00000 0.00000 0.00000 0.00001 2.57710 R30 2.03926 0.00000 -0.00000 0.00000 0.00000 2.03926 R31 2.78285 0.00000 -0.00000 0.00000 0.00000 2.78286 R32 2.71121 -0.00000 -0.00000 0.00000 -0.00000 2.71120 R33 2.64194 0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 0.00000 -0.00000 0.00000 0.00000 2.64076 R35 2.61441 -0.00000 -0.00000 0.00000 -0.00000 2.61441 R36 2.04903 0.00000 -0.00000 0.00000 0.00000 2.04903 R37 2.64087 -0.00000 -0.00000 -0.00000 -0.00000 2.64087 R38 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R39 2.63930 -0.00000 -0.00000 -0.00000 -0.00000 2.63929 R40 2.61616 0.00000 -0.00000 0.00000 0.00000 2.61617 R41 2.04824 -0.00000 -0.00000 -0.00000 -0.00000 2.04824 R42 2.04645 -0.00000 -0.00000 -0.00000 -0.00000 2.04645 R43 2.62958 -0.00000 -0.00000 -0.00000 -0.00001 2.62958 R44 2.63054 -0.00000 0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 -0.00000 -0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R47 2.61485 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 -0.00000 -0.00000 0.00000 0.00000 2.62515 R49 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 -0.00000 -0.00000 2.61111 R51 2.04715 0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 0.00000 0.00000 -0.00000 -0.00000 1.55983 A2 1.87129 0.00000 -0.00000 0.00000 0.00000 1.87129 A3 1.91138 0.00000 0.00000 0.00001 0.00001 1.91139 A4 2.10247 0.00000 0.00001 0.00000 0.00001 2.10248 A5 2.26617 -0.00000 -0.00001 -0.00000 -0.00001 2.26616 A6 1.78736 -0.00000 0.00000 -0.00000 0.00000 1.78736 A7 1.78767 -0.00000 0.00000 0.00000 0.00000 1.78767 A8 1.96260 0.00000 0.00000 0.00000 0.00000 1.96260 A9 2.00995 -0.00000 -0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 0.00000 -0.00000 0.00000 0.00000 2.12365 A11 2.14956 0.00000 0.00000 -0.00000 0.00000 2.14956 A12 1.92836 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 -0.00000 -0.00000 0.00000 -0.00000 2.14303 A14 2.21180 0.00000 0.00000 0.00000 0.00001 2.21180 A15 1.95291 -0.00000 0.00001 -0.00001 -0.00000 1.95291 A16 1.91094 -0.00000 -0.00001 0.00000 -0.00001 1.91093 A17 1.85397 0.00000 0.00001 -0.00000 0.00001 1.85398 A18 1.92479 0.00000 -0.00000 0.00001 0.00000 1.92479 A19 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91806 A20 1.90135 0.00000 -0.00000 0.00001 0.00001 1.90135 A21 1.91807 0.00000 -0.00000 0.00000 0.00000 1.91807 A22 1.92542 0.00000 -0.00001 0.00001 -0.00000 1.92542 A23 1.86602 -0.00000 -0.00000 -0.00001 -0.00001 1.86601 A24 1.91939 0.00000 0.00000 0.00001 0.00001 1.91941 A25 1.90638 -0.00000 -0.00000 -0.00001 -0.00001 1.90637 A26 1.92781 0.00000 0.00001 -0.00000 0.00001 1.92782 A27 1.93839 -0.00000 -0.00000 -0.00001 -0.00001 1.93838 A28 1.92830 -0.00000 0.00000 -0.00001 -0.00001 1.92829 A29 1.88522 0.00000 0.00000 0.00001 0.00001 1.88523 A30 1.91050 0.00000 0.00000 -0.00000 0.00000 1.91050 A31 1.90814 0.00000 -0.00000 0.00001 0.00001 1.90815 A32 1.89248 -0.00000 -0.00000 0.00000 0.00000 1.89248 A33 1.91400 -0.00000 -0.00000 -0.00001 -0.00001 1.91398 A34 1.93144 0.00000 0.00000 0.00001 0.00001 1.93145 A35 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.93000 A36 1.90149 0.00000 -0.00000 0.00000 0.00000 1.90150 A37 1.89358 0.00000 0.00000 -0.00000 0.00000 1.89358 A38 1.89262 -0.00000 -0.00000 0.00000 0.00000 1.89263 A39 1.98376 0.00000 0.00000 0.00000 0.00000 1.98376 A40 2.13779 0.00000 0.00000 0.00000 0.00000 2.13780 A41 2.16149 -0.00000 -0.00000 -0.00000 -0.00001 2.16148 A42 1.92862 -0.00000 0.00000 -0.00000 0.00000 1.92862 A43 2.11513 0.00000 -0.00000 0.00001 0.00000 2.11514 A44 2.23918 -0.00000 0.00000 -0.00000 -0.00000 2.23918 A45 1.98988 -0.00000 -0.00000 0.00000 -0.00000 1.98988 A46 2.08303 -0.00000 -0.00000 -0.00000 -0.00001 2.08302 A47 2.21022 0.00000 0.00001 0.00000 0.00001 2.21023 A48 2.11537 0.00000 0.00000 -0.00000 0.00000 2.11537 A49 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A50 2.07588 -0.00000 -0.00000 0.00000 0.00000 2.07588 A51 2.10804 -0.00000 0.00000 -0.00000 -0.00000 2.10804 A52 2.09622 0.00000 0.00000 -0.00000 0.00000 2.09622 A53 2.07874 0.00000 -0.00000 0.00000 -0.00000 2.07874 A54 2.09142 0.00000 0.00000 0.00000 0.00000 2.09142 A55 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A56 2.08959 0.00000 -0.00000 0.00000 0.00000 2.08960 A57 2.09403 -0.00000 -0.00000 -0.00001 -0.00001 2.09402 A58 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A59 2.09166 0.00000 -0.00000 0.00000 0.00000 2.09166 A60 2.09290 0.00000 0.00000 -0.00000 0.00000 2.09290 A61 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A62 2.10055 -0.00000 -0.00000 -0.00000 -0.00000 2.10055 A63 2.10640 -0.00000 0.00000 -0.00000 -0.00000 2.10640 A64 2.08099 0.00000 0.00000 0.00000 0.00000 2.08100 A65 2.09578 0.00000 -0.00000 0.00000 0.00000 2.09578 A66 2.10509 -0.00000 -0.00000 -0.00000 -0.00001 2.10508 A67 2.13234 0.00000 0.00000 0.00000 0.00000 2.13234 A68 2.04530 0.00000 -0.00000 0.00000 0.00000 2.04530 A69 2.09118 0.00000 0.00000 -0.00000 -0.00000 2.09118 A70 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10194 -0.00000 -0.00000 0.00000 -0.00000 2.10194 A72 2.07174 -0.00000 -0.00000 -0.00000 -0.00000 2.07174 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-6.565370D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003765 7.876267 6.630988 2 9 0 -2.037040 10.798978 2.860023 3 9 0 2.342061 9.517163 -0.057504 4 8 0 1.068431 8.394014 4.422421 5 7 0 1.132518 11.116118 5.112594 6 7 0 2.111674 10.809718 5.992467 7 7 0 2.806355 12.410018 4.556770 8 7 0 -0.505574 7.375458 6.475026 9 7 0 3.789974 4.382735 12.017828 10 6 0 3.088100 11.611672 5.619939 11 6 0 1.571650 12.064895 4.263043 12 6 0 -0.112530 10.386929 5.120490 13 6 0 -0.073894 9.166368 4.164605 14 6 0 -1.363304 8.304967 4.347104 15 6 0 -1.347208 7.085091 3.417912 16 6 0 -1.492530 7.846368 5.774446 17 6 0 -2.215700 7.206229 8.006526 18 6 0 -0.890196 7.012992 7.750609 19 6 0 3.003309 4.831904 11.298699 20 6 0 0.112412 6.461168 8.677372 21 6 0 -0.129371 6.399307 10.052974 22 6 0 0.812274 5.864580 10.914021 23 6 0 2.024289 5.386534 10.408592 24 6 0 2.280259 5.453657 9.037237 25 6 0 1.330410 5.987043 8.182900 26 6 0 0.038756 9.658139 2.727464 27 6 0 1.154994 9.346411 1.957303 28 6 0 1.257116 9.832213 0.665174 29 6 0 0.283162 10.631476 0.093106 30 6 0 -0.835671 10.950832 0.852065 31 6 0 -0.934601 10.461793 2.140574 32 1 0 4.037348 11.627533 6.135798 33 1 0 0.962301 12.462279 3.463984 34 1 0 0.964569 8.014192 5.312958 35 1 0 -2.224914 8.931424 4.106351 36 1 0 -2.763583 6.975091 8.907039 37 1 0 -1.055011 6.790130 10.460596 38 1 0 0.620303 5.821991 11.979902 39 1 0 3.222428 5.085813 8.647619 40 1 0 1.524266 6.036294 7.118599 41 1 0 1.941974 8.734701 2.376193 42 1 0 0.407195 10.991441 -0.920745 43 1 0 -1.632934 11.572232 0.462477 44 1 0 -0.928046 11.056570 4.845705 45 1 0 -0.261650 10.050279 6.145859 46 1 0 -0.449588 6.493835 3.603896 47 1 0 -2.225816 6.459127 3.588394 48 1 0 -1.344561 7.399039 2.372570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867954 0.000000 3 F 8.718159 5.415860 0.000000 4 O 4.661396 4.227161 4.790962 0.000000 5 N 5.469094 3.901378 5.545229 2.808968 0.000000 6 N 5.931320 5.198476 6.190794 3.064152 1.351593 7 N 7.656028 5.378929 5.465867 4.377981 2.187429 8 N 2.552663 5.209043 7.441093 2.779953 4.304893 9 N 9.347604 12.609031 13.201228 9.010403 10.004138 10 C 7.217083 5.877471 6.097286 3.983269 2.080210 11 C 6.639743 4.073531 5.074603 3.708638 1.347127 12 C 4.116342 2.997204 5.795958 2.419438 1.442887 13 C 4.041231 2.867280 4.877099 1.402821 2.481056 14 C 2.844472 2.980843 5.882152 2.434531 3.836362 15 C 3.700540 3.818385 5.621760 2.925343 5.026944 16 C 1.737351 4.184287 7.176857 2.947271 4.245020 17 C 1.721075 6.279033 9.546841 5.004214 5.905306 18 C 2.542827 6.290213 8.813908 4.101253 5.280733 19 C 8.193937 11.498798 12.302530 7.982204 9.014383 20 C 3.987575 7.568243 9.518849 4.770165 5.951204 21 C 4.706755 8.644932 10.865117 6.092349 6.946080 22 C 6.078932 9.865787 11.664303 6.971694 7.831843 23 C 6.763903 10.137546 11.256209 6.767041 7.853088 24 C 6.291262 9.239561 9.961436 5.604529 6.984526 25 C 4.976210 7.926377 9.021609 4.472509 5.981083 26 C 5.260181 2.372344 3.616784 2.351834 3.001810 27 C 6.426502 3.621317 2.344724 2.644118 3.617766 28 C 7.587606 4.074735 1.341128 4.027521 4.630711 29 C 7.819141 3.614862 2.345941 4.936178 5.113858 30 C 6.895616 2.344832 3.602874 4.786477 4.696083 31 C 5.579445 1.358923 4.057140 3.673510 3.678862 32 H 7.993402 6.950927 6.759041 4.712300 3.121943 33 H 6.840402 3.482440 4.793571 4.180986 2.135190 34 H 4.183766 4.773005 5.744411 0.973708 3.112924 35 H 2.844952 2.253084 6.207901 3.351840 4.130104 36 H 2.459719 7.191410 10.625100 6.067081 6.835607 37 H 4.432069 8.648928 11.384517 6.598561 7.218073 38 H 6.779734 10.723995 12.708968 7.995726 8.686200 39 H 7.114697 9.684964 9.807704 5.782404 7.295801 40 H 4.911856 7.314474 8.017586 3.610541 5.475595 41 H 6.580313 4.508645 2.587508 2.250820 3.716754 42 H 8.852549 4.506166 2.581160 5.977732 6.078061 43 H 7.320509 2.551362 4.504917 5.751487 5.429489 44 H 4.196447 2.288920 6.091373 3.354742 2.078629 45 H 3.532827 3.809105 6.748721 2.735428 2.036506 46 H 4.195023 4.648398 5.508145 2.566134 5.113192 47 H 3.445412 4.404597 6.596185 3.910429 5.940468 48 H 4.595087 3.503816 4.897233 3.318794 5.240261 6 7 8 9 10 6 N 0.000000 7 N 2.259373 0.000000 8 N 4.344766 6.324189 0.000000 9 N 8.968153 11.003279 7.624354 0.000000 10 C 1.317314 1.359067 5.620603 9.679005 0.000000 11 C 2.204087 1.315250 5.585566 11.138816 2.084753 12 C 2.426145 3.595908 3.325389 9.942493 3.463160 13 C 3.289132 4.355559 2.954954 9.974253 4.253906 14 C 4.588733 5.855037 2.475427 10.038933 5.689412 15 C 5.697811 6.848644 3.184119 10.375545 6.709010 16 C 4.671109 6.386709 1.298711 8.881521 5.931573 17 C 5.980613 8.012569 2.301882 7.754405 7.296165 18 C 5.149506 7.279628 1.380734 6.857944 6.443171 19 C 8.042721 10.144959 6.484578 1.156607 8.844250 20 C 5.487773 7.721755 2.463364 5.385442 6.688072 21 C 6.400135 8.657678 3.727749 4.825814 7.561261 22 C 7.096796 9.339901 4.870744 3.504419 8.138535 23 C 6.994335 9.175226 5.082221 2.591312 7.925606 24 C 6.163313 8.291098 4.244892 3.508566 7.088842 25 C 5.354116 7.522089 2.866246 4.830107 6.426094 26 C 4.035265 4.310313 4.421669 11.323091 4.634781 27 C 4.397619 4.343951 5.201151 11.523687 4.720509 28 C 5.483233 4.918307 6.549589 12.845035 5.573928 29 C 6.178810 5.427155 7.207820 13.911991 6.274897 30 C 5.927098 5.396149 6.671578 13.755389 6.210097 31 C 4.923203 4.860899 5.338259 12.523446 5.441537 32 H 2.097042 2.149640 6.231642 9.335233 1.080478 33 H 3.231910 2.144166 6.090713 12.101364 3.144948 34 H 3.097184 4.825689 1.979825 8.131769 4.188732 35 H 5.088360 6.133283 3.314782 10.929817 6.140260 36 H 6.853264 8.915575 3.342691 7.703663 8.157518 37 H 6.793317 9.019337 4.065619 5.629778 7.990281 38 H 7.934166 10.162864 5.829624 3.481338 8.947601 39 H 6.406770 8.399532 4.884735 3.489231 7.195257 40 H 4.939514 6.987923 2.515511 5.645364 5.981337 41 H 4.172761 4.360048 4.963715 10.738521 4.484690 42 H 7.122554 6.145853 8.282869 14.917267 7.095948 43 H 6.721927 6.096918 7.418531 14.650015 6.992076 44 H 3.258205 3.982594 4.047685 10.873782 4.127591 45 H 2.496587 4.184045 2.706015 9.111352 3.733011 46 H 5.558073 6.819850 3.003961 9.655303 6.540024 47 H 6.597047 7.853254 3.483036 10.562031 7.675520 48 H 6.056562 6.863727 4.187434 11.335455 6.923884 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334511 1.550799 0.000000 14 C 4.770543 2.548947 1.561376 0.000000 15 C 5.833731 3.914759 2.551586 1.533543 0.000000 16 C 5.428582 2.964205 2.519229 1.504765 2.480708 17 C 7.208628 4.782194 4.815582 3.914738 4.671652 18 C 6.614040 4.348074 4.261784 3.671087 4.357330 19 C 10.191479 8.873389 8.896744 8.913706 9.279583 20 C 7.281307 5.302227 5.264778 4.932398 5.493787 21 C 8.277419 6.342777 6.506350 6.140935 6.780670 22 C 9.124476 7.407558 7.565825 7.335736 7.895864 23 C 9.086977 7.585116 7.594530 7.532242 7.944917 24 C 8.185567 6.738213 6.562682 6.588085 6.884541 25 C 7.236280 5.551525 5.312896 5.228976 5.574985 26 C 3.240407 2.506112 1.523123 2.533788 3.003031 27 C 3.588899 3.563011 2.532739 3.624580 3.675318 28 C 4.245994 4.693984 3.802757 4.770293 4.680465 29 C 4.593829 5.048858 4.341790 5.120547 5.127308 30 C 4.321007 4.365818 3.838950 4.415234 4.667889 31 C 3.654601 3.092136 2.552576 3.115199 3.633724 32 H 3.127005 4.448756 5.181240 6.588316 7.550770 33 H 1.080609 2.864673 3.525280 4.844748 5.852359 34 H 4.228364 2.612866 1.929930 2.537009 3.130294 35 H 4.925148 2.758466 2.164596 1.092145 2.157142 36 H 8.140457 5.745144 5.875951 4.952006 5.669986 37 H 8.551734 6.507071 6.800632 6.305915 7.054912 38 H 9.971400 8.272076 8.529105 8.267978 8.875483 39 H 8.405781 7.187797 6.900296 7.063025 7.226931 40 H 6.670867 5.059602 4.591030 4.600665 4.800044 41 H 3.845456 3.805524 2.729190 3.872212 3.824279 42 H 5.420325 6.093609 5.424309 6.172685 6.096018 43 H 4.995636 5.041195 4.682365 5.083114 5.380582 44 H 2.757661 1.090409 2.183194 2.830083 4.241101 45 H 3.311293 1.089474 2.177594 2.737750 4.172825 46 H 5.962934 4.191640 2.756442 2.160424 1.090824 47 H 6.804450 4.716029 3.505987 2.174096 1.092176 48 H 5.817937 4.242223 2.819475 2.172520 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432064 0.000000 18 C 2.227676 1.363743 0.000000 19 C 7.734141 6.611648 5.701357 0.000000 20 C 3.594662 2.534809 1.472624 4.228846 0.000000 21 C 4.717837 3.031806 2.501269 3.717831 1.398058 22 C 5.971167 4.407060 3.771529 2.452556 2.418330 23 C 6.316178 5.201800 4.266669 1.434707 2.794143 24 C 5.532161 4.934321 3.760149 2.454300 2.417465 25 C 4.150509 3.753987 2.484056 3.720369 1.397432 26 C 3.861535 6.242029 5.752542 10.273616 6.754810 27 C 4.881607 7.248107 6.571913 10.538440 7.387214 28 C 6.132601 8.535321 7.922270 11.879568 8.767532 29 C 6.571722 8.977686 8.550295 12.907345 9.545169 30 C 5.856534 8.192242 7.943517 12.700835 9.071459 31 C 4.511847 6.830030 6.585492 11.448758 7.735049 32 H 6.708750 7.883410 6.941346 8.596823 6.968217 33 H 5.715861 7.639400 7.176464 11.125246 7.994690 34 H 2.505687 4.245259 3.222530 7.079019 3.802281 35 H 2.120442 4.264709 4.329257 9.791335 5.697323 36 H 3.491109 1.079132 2.201896 6.600783 2.930565 37 H 4.823595 2.746416 2.724125 4.583342 2.156613 38 H 6.860747 5.074125 4.646182 2.668900 3.401941 39 H 6.173055 5.872002 4.629506 2.672210 3.400689 40 H 3.766188 4.018023 2.680112 4.594710 2.145606 41 H 4.912542 7.164016 6.314255 9.796396 6.944142 42 H 7.637147 10.045077 9.628274 13.928191 10.617633 43 H 6.489899 8.735803 8.628742 13.577572 9.831262 44 H 3.389189 5.145285 4.978998 9.789951 6.073051 45 H 2.551516 3.920333 3.492191 8.027649 4.407970 46 H 2.761948 4.796854 4.202248 8.596191 5.104613 47 H 2.690905 4.480865 4.406210 9.457294 5.600448 48 H 3.434349 5.704166 5.410987 10.255239 6.538570 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406330 1.397486 0.000000 24 C 2.780700 2.417882 1.396654 0.000000 25 C 2.407925 2.782532 2.407444 1.384415 0.000000 26 C 8.019436 9.055890 9.010476 7.906658 6.701275 27 C 8.710620 9.615789 9.373398 8.157525 7.076311 28 C 10.091481 10.999040 10.737170 9.503158 8.444342 29 C 10.829608 11.836193 11.702572 10.525953 9.386812 30 C 10.289410 11.394237 11.422258 10.340454 9.114397 31 C 8.930749 10.057799 10.142653 9.109375 7.852602 32 H 7.748559 8.151328 7.826829 7.044321 6.582800 33 H 9.020320 9.952648 9.971037 9.050908 8.020745 34 H 5.125652 6.001328 5.830359 4.707189 3.532667 35 H 6.794501 8.060670 8.386907 7.530277 6.158567 36 H 2.929807 4.248290 5.263259 5.269920 4.273336 37 H 1.084300 2.132836 3.384505 3.864729 3.394566 38 H 2.146708 1.083868 2.151701 3.398588 3.866358 39 H 3.864563 3.398809 2.151046 1.083880 2.146605 40 H 3.387750 3.865443 3.390615 2.142933 1.082932 41 H 8.287189 9.077903 8.702668 7.432980 6.453020 42 H 11.907901 12.903894 12.742993 11.547156 10.429413 43 H 10.999886 12.156936 12.270426 11.237283 9.979011 44 H 7.031617 8.173734 8.474155 7.697713 6.475924 45 H 5.349079 6.434963 6.719146 5.995856 4.816022 46 H 6.457715 7.444876 7.324621 6.168892 4.938877 47 H 6.796283 7.952879 8.107339 7.141818 5.829159 48 H 7.839946 8.942197 8.942985 7.832088 6.550506 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401613 1.384208 0.000000 29 C 2.819035 2.426255 1.383716 0.000000 30 C 2.439835 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375726 2.716027 2.388276 1.381738 32 H 5.611059 5.565186 6.393793 7.183325 7.219561 33 H 3.042794 3.466389 3.851948 3.895624 3.512734 34 H 3.200698 3.615451 4.999268 5.878890 5.635981 35 H 2.748390 4.026711 4.977716 5.028594 4.074111 36 H 7.296506 8.323295 9.605078 10.016847 9.187272 37 H 8.320044 9.150119 10.514300 11.136943 10.472985 38 H 10.033037 10.637665 12.021252 12.827343 12.339109 39 H 8.129586 8.196786 9.492639 10.610059 10.565854 40 H 5.882735 6.142655 7.491800 8.486082 8.306108 41 H 2.144380 1.081201 2.145029 3.400279 3.866460 42 H 3.901649 3.398307 2.140400 1.082983 2.165462 43 H 3.404184 3.867988 3.379518 2.166307 1.083303 44 H 2.716112 3.950515 4.873482 4.922898 3.996107 45 H 3.453903 4.477311 5.691407 6.104951 5.400440 46 H 3.319553 3.663760 4.763790 5.475641 5.252280 47 H 4.012876 4.735689 5.661603 5.993372 5.440166 48 H 2.672649 3.195697 3.950224 4.277159 3.896939 31 32 33 34 35 31 C 0.000000 32 H 6.483906 0.000000 33 H 3.058038 4.158281 0.000000 34 H 4.434143 4.814070 4.817072 0.000000 35 H 2.805569 7.113619 4.799782 3.531290 0.000000 36 H 7.828622 8.693541 8.580110 5.281692 5.211910 37 H 9.094965 8.248422 9.230135 5.663498 6.806632 38 H 10.988989 8.918188 10.804224 7.026550 8.930657 39 H 9.408703 7.054604 9.294649 4.979287 8.067550 40 H 7.100127 6.208336 7.413859 2.735997 5.613534 41 H 3.363487 5.185913 4.004733 3.177899 4.516093 42 H 3.384171 7.960994 4.658042 6.930637 6.036834 43 H 2.129965 8.021329 4.066506 6.552391 4.538956 44 H 2.769754 5.161926 2.731041 3.613361 2.597066 45 H 4.082220 4.579216 3.808971 2.518529 3.043983 46 H 4.256905 7.273099 6.134764 2.689278 3.057136 47 H 4.448006 8.510518 6.798339 3.945999 2.525972 48 H 3.098767 7.810697 5.670027 3.788981 2.475727 36 37 38 39 40 36 H 0.000000 37 H 2.316672 0.000000 38 H 4.714107 2.460134 0.000000 39 H 6.282436 4.948542 4.291518 0.000000 40 H 4.739780 4.288343 4.949277 2.474888 0.000000 41 H 8.239566 8.838599 10.122347 7.367817 5.472320 42 H 11.080173 12.219819 13.899472 11.591185 9.509594 43 H 9.681048 11.097967 13.068796 11.517149 9.215122 44 H 6.043352 7.053058 8.983038 8.205542 6.031837 45 H 4.831207 5.465798 7.258947 6.560756 4.499755 46 H 5.805989 6.889750 8.470745 6.395730 4.056917 47 H 5.370605 6.979076 8.883904 7.560762 5.167616 48 H 6.700197 8.116081 9.932200 8.098434 5.710694 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441461 5.919380 4.469391 0.000000 45 H 4.560382 7.160310 6.041324 1.774009 0.000000 46 H 3.499758 6.436996 6.087605 4.752847 4.375521 47 H 4.900831 6.914257 6.022185 4.939790 4.826484 48 H 3.547579 5.178796 4.598604 4.434796 4.737033 46 47 48 46 H 0.000000 47 H 1.776635 0.000000 48 H 1.771026 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338054 0.0735407 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1368861869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0957795565 Hartrees. 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-44707.chk" B after Tr= -0.000121 0.000011 0.000005 Rot= 1.000000 0.000000 -0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000784 -0.000000407 -0.000000610 2 9 -0.000000084 -0.000000182 -0.000000183 3 9 0.000000233 0.000000397 0.000000224 4 8 0.000000405 -0.000000047 0.000000449 5 7 -0.000001988 -0.000000050 0.000000235 6 7 -0.000000648 -0.000000481 0.000000913 7 7 -0.000000121 0.000001220 0.000000007 8 7 -0.000001620 0.000000097 -0.000000477 9 7 -0.000000991 0.000000335 -0.000000595 10 6 -0.000000068 0.000000478 -0.000000122 11 6 0.000000449 -0.000000389 -0.000000192 12 6 -0.000000032 -0.000000139 0.000000457 13 6 -0.000000475 -0.000000017 -0.000000828 14 6 0.000000314 -0.000000606 0.000000646 15 6 0.000000314 0.000000603 -0.000000068 16 6 0.000000290 0.000000061 -0.000000006 17 6 -0.000000239 -0.000000534 -0.000000764 18 6 0.000000599 -0.000000187 0.000000290 19 6 0.000000331 0.000000225 0.000000902 20 6 0.000000197 -0.000000081 -0.000000338 21 6 0.000000481 -0.000000515 0.000000018 22 6 0.000000228 0.000000083 -0.000000247 23 6 -0.000000492 -0.000000226 0.000000267 24 6 -0.000000471 0.000000036 -0.000000006 25 6 0.000000147 0.000000263 0.000000190 26 6 0.000000615 -0.000000055 -0.000000269 27 6 -0.000000250 0.000000481 -0.000000123 28 6 0.000000069 0.000000192 0.000000535 29 6 0.000000273 0.000000027 0.000000195 30 6 0.000000304 0.000000003 -0.000000216 31 6 0.000000585 -0.000000180 -0.000000002 32 1 -0.000000180 0.000000299 0.000000474 33 1 -0.000000128 0.000000154 0.000000308 34 1 0.000000153 -0.000000206 0.000000268 35 1 0.000000119 -0.000000194 -0.000000329 36 1 -0.000000313 -0.000000253 -0.000000210 37 1 -0.000000175 -0.000000409 0.000000069 38 1 -0.000000234 -0.000000235 -0.000000229 39 1 -0.000000060 0.000000173 0.000000121 40 1 -0.000000022 -0.000000101 0.000000210 41 1 0.000000042 0.000000321 0.000000042 42 1 0.000000238 0.000000252 -0.000000022 43 1 0.000000003 0.000000118 -0.000000235 44 1 0.000000669 -0.000000180 0.000000168 45 1 -0.000000246 -0.000000016 -0.000000476 46 1 0.000000255 -0.000000022 -0.000000024 47 1 0.000000463 -0.000000104 -0.000000220 48 1 0.000000278 -0.000000002 -0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001988 RMS 0.000000416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001117 RMS 0.000000255 Search for a local minimum. Step number 127 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 DE= -5.36D-10 DEPred=-6.57D-10 R= 8.16D-01 Trust test= 8.16D-01 RLast= 4.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00249 0.00285 0.00350 0.00446 0.00633 Eigenvalues --- 0.00788 0.00855 0.01111 0.01491 0.01502 Eigenvalues --- 0.01682 0.01779 0.01907 0.01965 0.02011 Eigenvalues --- 0.02065 0.02113 0.02170 0.02176 0.02184 Eigenvalues --- 0.02202 0.02232 0.02247 0.02275 0.02286 Eigenvalues --- 0.02331 0.02385 0.02402 0.02676 0.02791 Eigenvalues --- 0.02899 0.03760 0.03946 0.04578 0.04622 Eigenvalues --- 0.04971 0.05015 0.05441 0.05470 0.05551 Eigenvalues --- 0.05807 0.05885 0.06122 0.06436 0.07127 Eigenvalues --- 0.08021 0.08388 0.08679 0.09688 0.11994 Eigenvalues --- 0.12340 0.12984 0.14389 0.14875 0.14999 Eigenvalues --- 0.15058 0.15487 0.15719 0.15791 0.15884 Eigenvalues --- 0.15929 0.15974 0.16073 0.16357 0.18172 Eigenvalues --- 0.18636 0.19332 0.19668 0.20046 0.20686 Eigenvalues --- 0.21782 0.21906 0.22355 0.22575 0.22970 Eigenvalues --- 0.23261 0.23399 0.23516 0.23927 0.24395 Eigenvalues --- 0.24807 0.24985 0.25530 0.26049 0.26890 Eigenvalues --- 0.27556 0.28364 0.29169 0.30898 0.31371 Eigenvalues --- 0.32117 0.32945 0.33535 0.33911 0.34318 Eigenvalues --- 0.34526 0.34765 0.35084 0.35439 0.35505 Eigenvalues --- 0.35514 0.35606 0.35703 0.35788 0.35964 Eigenvalues --- 0.36410 0.36574 0.36597 0.37682 0.38055 Eigenvalues --- 0.38112 0.39021 0.39485 0.40885 0.42420 Eigenvalues --- 0.42641 0.43475 0.43700 0.44213 0.44839 Eigenvalues --- 0.45643 0.46384 0.46917 0.47603 0.48421 Eigenvalues --- 0.48725 0.49587 0.50010 0.50301 0.51628 Eigenvalues --- 0.51782 0.53223 0.54393 0.56305 0.57361 Eigenvalues --- 0.62878 0.64162 1.29110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-5.27618285D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86828 0.13172 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.25236 -0.00000 -0.00000 0.00000 -0.00000 3.25236 R3 2.56799 0.00000 -0.00000 0.00000 0.00000 2.56799 R4 2.53436 -0.00000 0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 0.00000 -0.00000 0.00000 0.00000 2.65095 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55414 0.00000 0.00000 -0.00000 0.00000 2.55414 R8 2.54570 0.00000 0.00000 -0.00000 0.00000 2.54570 R9 2.72666 -0.00000 0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 0.00000 -0.00000 0.00000 0.00000 2.48936 R11 2.56826 0.00000 -0.00000 0.00000 0.00000 2.56827 R12 2.48546 0.00000 -0.00000 0.00000 0.00000 2.48546 R13 2.45421 -0.00000 -0.00000 -0.00000 -0.00000 2.45421 R14 2.60921 0.00000 -0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 -0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 0.00000 -0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R18 2.93059 -0.00000 0.00000 -0.00000 -0.00000 2.93059 R19 2.06057 -0.00000 -0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 0.00000 -0.00000 -0.00000 2.05881 R21 2.95057 -0.00000 0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 0.00000 0.00000 -0.00000 0.00000 2.87829 R23 2.89798 -0.00000 -0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 -0.00000 -0.00000 -0.00000 -0.00000 2.84359 R25 2.06386 -0.00000 0.00000 -0.00000 0.00000 2.06386 R26 2.06136 -0.00000 -0.00000 0.00000 -0.00000 2.06136 R27 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 0.00000 -0.00000 0.00000 0.00000 2.06258 R29 2.57710 0.00000 -0.00000 0.00000 0.00000 2.57710 R30 2.03926 0.00000 -0.00000 0.00000 0.00000 2.03926 R31 2.78286 0.00000 -0.00000 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D114 -0.00177 0.00000 0.00000 -0.00000 -0.00000 -0.00177 D115 -0.00148 0.00000 -0.00000 0.00000 0.00000 -0.00148 D116 3.13816 0.00000 0.00000 -0.00000 0.00000 3.13816 D117 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D118 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14016 -0.00000 -0.00000 0.00000 -0.00000 -3.14016 D120 0.00162 0.00000 -0.00000 0.00000 0.00000 0.00162 D121 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D122 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D123 -0.00727 0.00000 0.00000 0.00000 0.00000 -0.00727 D124 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.024590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003754 7.876280 6.630993 2 9 0 -2.037044 10.798966 2.860010 3 9 0 2.342069 9.517160 -0.057501 4 8 0 1.068439 8.394030 4.422432 5 7 0 1.132503 11.116139 5.112595 6 7 0 2.111650 10.809759 5.992486 7 7 0 2.806339 12.410042 4.556772 8 7 0 -0.505569 7.375458 6.475028 9 7 0 3.789958 4.382683 12.017822 10 6 0 3.088076 11.611713 5.619956 11 6 0 1.571642 12.064903 4.263033 12 6 0 -0.112538 10.386941 5.120485 13 6 0 -0.073890 9.166376 4.164606 14 6 0 -1.363297 8.304971 4.347108 15 6 0 -1.347198 7.085096 3.417917 16 6 0 -1.492522 7.846374 5.774450 17 6 0 -2.215692 7.206238 8.006530 18 6 0 -0.890188 7.012995 7.750612 19 6 0 3.003301 4.831867 11.298695 20 6 0 0.112418 6.461165 8.677373 21 6 0 -0.129349 6.399334 10.052979 22 6 0 0.812293 5.864598 10.914024 23 6 0 2.024287 5.386509 10.408588 24 6 0 2.280241 5.453601 9.037229 25 6 0 1.330398 5.987000 8.182894 26 6 0 0.038761 9.658140 2.727462 27 6 0 1.155001 9.346413 1.957304 28 6 0 1.257122 9.832209 0.665173 29 6 0 0.283164 10.631462 0.093098 30 6 0 -0.835672 10.950816 0.852054 31 6 0 -0.934600 10.461785 2.140565 32 1 0 4.037317 11.627590 6.135828 33 1 0 0.962300 12.462273 3.463961 34 1 0 0.964571 8.014200 5.312966 35 1 0 -2.224908 8.931425 4.106353 36 1 0 -2.763575 6.975104 8.907045 37 1 0 -1.054973 6.790188 10.460607 38 1 0 0.620333 5.822032 11.979907 39 1 0 3.222395 5.085723 8.647605 40 1 0 1.524242 6.036226 7.118590 41 1 0 1.941983 8.734710 2.376199 42 1 0 0.407196 10.991421 -0.920755 43 1 0 -1.632938 11.572209 0.462461 44 1 0 -0.928055 11.056576 4.845693 45 1 0 -0.261663 10.050294 6.145854 46 1 0 -0.449572 6.493847 3.603897 47 1 0 -2.225799 6.459124 3.588406 48 1 0 -1.344560 7.399042 2.372575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867950 0.000000 3 F 8.718157 5.415858 0.000000 4 O 4.661391 4.227162 4.790966 0.000000 5 N 5.469080 3.901379 5.545239 2.808969 0.000000 6 N 5.931303 5.198479 6.190819 3.064164 1.351594 7 N 7.656016 5.378934 5.465879 4.377979 2.187431 8 N 2.552661 5.209048 7.441093 2.779953 4.304904 9 N 9.347602 12.609051 13.201237 9.010412 10.004182 10 C 7.217067 5.877475 6.097311 3.983276 2.080211 11 C 6.639732 4.073534 5.074600 3.708629 1.347127 12 C 4.116331 2.997204 5.795960 2.419438 1.442886 13 C 4.041227 2.867280 4.877099 1.402822 2.481057 14 C 2.844470 2.980840 5.882152 2.434532 3.836359 15 C 3.700542 3.818374 5.621757 2.925348 5.026943 16 C 1.737350 4.184288 7.176856 2.947269 4.245017 17 C 1.721075 6.279035 9.546839 5.004210 5.905302 18 C 2.542827 6.290218 8.813907 4.101251 5.280739 19 C 8.193937 11.498815 12.302535 7.982210 9.014421 20 C 3.987575 7.568251 9.518848 4.770164 5.951219 21 C 4.706757 8.644933 10.865107 6.092337 6.946072 22 C 6.078933 9.865792 11.664295 6.971685 7.831845 23 C 6.763903 10.137561 11.256211 6.767045 7.853120 24 C 6.291260 9.239584 9.961447 5.604545 6.984582 25 C 4.976208 7.926397 9.021619 4.472526 5.981134 26 C 5.260178 2.372344 3.616783 2.351836 3.001814 27 C 6.426500 3.621316 2.344723 2.644122 3.617774 28 C 7.587604 4.074733 1.341128 4.027525 4.630720 29 C 7.819139 3.614861 2.345941 4.936182 5.113867 30 C 6.895614 2.344832 3.602873 4.786480 4.696089 31 C 5.579442 1.358924 4.057138 3.673512 3.678865 32 H 7.993384 6.950932 6.759076 4.712311 3.121944 33 H 6.840395 3.482443 4.793552 4.180973 2.135190 34 H 4.183757 4.773007 5.744415 0.973709 3.112936 35 H 2.844950 2.253081 6.207902 3.351840 4.130097 36 H 2.459718 7.191412 10.625099 6.067078 6.835601 37 H 4.432074 8.648921 11.384501 6.598540 7.218042 38 H 6.779736 10.723994 12.708955 7.995712 8.686188 39 H 7.114694 9.684993 9.807725 5.782431 7.295880 40 H 4.911853 7.314503 8.017607 3.610576 5.475673 41 H 6.580311 4.508644 2.587507 2.250825 3.716762 42 H 8.852547 4.506165 2.581160 5.977737 6.078070 43 H 7.320507 2.551362 4.504916 5.751490 5.429495 44 H 4.196440 2.288920 6.091373 3.354742 2.078626 45 H 3.532811 3.809102 6.748723 2.735427 2.036504 46 H 4.195031 4.648385 5.508131 2.566135 5.113190 47 H 3.445415 4.404591 6.596184 3.910430 5.940466 48 H 4.595085 3.503799 4.897237 3.318807 5.240263 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344779 6.324198 0.000000 9 N 8.968205 11.003330 7.624357 0.000000 10 C 1.317314 1.359068 5.620613 9.679060 0.000000 11 C 2.204088 1.315250 5.585572 11.138859 2.084753 12 C 2.426144 3.595908 3.325400 9.942527 3.463159 13 C 3.289139 4.355559 2.954959 9.974269 4.253910 14 C 4.588735 5.855035 2.475426 10.038936 5.689412 15 C 5.697819 6.848643 3.184113 10.375537 6.709016 16 C 4.671107 6.386706 1.298710 8.881523 5.931570 17 C 5.980604 8.012566 2.301880 7.754402 7.296157 18 C 5.149510 7.279632 1.380734 6.857943 6.443174 19 C 8.042766 10.145001 6.484580 1.156607 8.844296 20 C 5.487788 7.721768 2.463364 5.385442 6.688085 21 C 6.400119 8.657665 3.727746 4.825811 7.561244 22 C 7.096794 9.339899 4.870743 3.504416 8.138530 23 C 6.994372 9.175259 5.082223 2.591311 7.925643 24 C 6.163384 8.291160 4.244896 3.508568 7.088913 25 C 5.354180 7.522143 2.866251 4.830108 6.426156 26 C 4.035279 4.310317 4.421672 11.323105 4.634792 27 C 4.397641 4.343958 5.201152 11.523699 4.720528 28 C 5.483255 4.918317 6.549589 12.845047 5.573949 29 C 6.178829 5.427167 7.207821 13.912005 6.274917 30 C 5.927111 5.396159 6.671581 13.755406 6.210111 31 C 4.923212 4.860904 5.338263 12.523463 5.441546 32 H 2.097042 2.149640 6.231652 9.335294 1.080478 33 H 3.231911 2.144166 6.090718 12.101403 3.144947 34 H 3.097206 4.825699 1.979821 8.131779 4.188749 35 H 5.088356 6.133278 3.314782 10.929822 6.140255 36 H 6.853251 8.915569 3.342690 7.703660 8.157506 37 H 6.793273 9.019299 4.065615 5.629774 7.990235 38 H 7.934145 10.162846 5.829621 3.481333 8.947577 39 H 6.406871 8.399623 4.884741 3.489235 7.195363 40 H 4.939613 6.988005 2.515521 5.645366 5.981433 41 H 4.172786 4.360055 4.963716 10.738531 4.484712 42 H 7.122574 6.145867 8.282870 14.917281 7.095970 43 H 6.721938 6.096929 7.418534 14.650033 6.992088 44 H 3.258199 3.982593 4.047698 10.873819 4.127587 45 H 2.496583 4.184045 2.706028 9.111391 3.733009 46 H 5.558085 6.819846 3.003959 9.655297 6.540031 47 H 6.597051 7.853253 3.483023 10.562007 7.675522 48 H 6.056577 6.863731 4.187431 11.335453 6.923897 11 12 13 14 15 11 C 0.000000 12 C 2.527299 0.000000 13 C 3.334505 1.550799 0.000000 14 C 4.770537 2.548943 1.561376 0.000000 15 C 5.833723 3.914754 2.551584 1.533542 0.000000 16 C 5.428578 2.964204 2.519229 1.504764 2.480707 17 C 7.208626 4.782194 4.815582 3.914736 4.671651 18 C 6.614045 4.348082 4.261787 3.671086 4.357327 19 C 10.191516 8.873420 8.896757 8.913708 9.279576 20 C 7.281319 5.302243 5.264783 4.932398 5.493782 21 C 8.277410 6.342775 6.506345 6.140932 6.780669 22 C 9.124476 7.407563 7.565824 7.335734 7.895861 23 C 9.087007 7.585142 7.594541 7.532243 7.944910 24 C 8.185619 6.738258 6.562704 6.588088 6.884530 25 C 7.236326 5.551567 5.312917 5.228980 5.574974 26 C 3.240403 2.506112 1.523123 2.533789 3.003026 27 C 3.588894 3.563013 2.532739 3.624581 3.675316 28 C 4.245991 4.693986 3.802757 4.770293 4.680461 29 C 4.593831 5.048860 4.341790 5.120546 5.127301 30 C 4.321010 4.365819 3.838950 4.415233 4.667880 31 C 3.654600 3.092136 2.552577 3.115198 3.633716 32 H 3.127004 4.448756 5.181246 6.588319 7.550781 33 H 1.080609 2.864673 3.525270 4.844740 5.852344 34 H 4.228367 2.612874 1.929932 2.537005 3.130290 35 H 4.925142 2.758459 2.164595 1.092145 2.157140 36 H 8.140455 5.745142 5.875951 4.952004 5.669986 37 H 8.551704 6.507051 6.800618 6.305910 7.054916 38 H 9.971388 8.272072 8.529098 8.267974 8.875482 39 H 8.405855 7.187856 6.900326 7.063031 7.226915 40 H 6.670937 5.059663 4.591065 4.600673 4.800028 41 H 3.845449 3.805526 2.729190 3.872213 3.824279 42 H 5.420328 6.093611 5.424310 6.172685 6.096011 43 H 4.995641 5.041197 4.682366 5.083113 5.380573 44 H 2.757662 1.090408 2.183194 2.830080 4.241095 45 H 3.311295 1.089473 2.177593 2.737743 4.172819 46 H 5.962921 4.191636 2.756436 2.160423 1.090824 47 H 6.804443 4.716024 3.505985 2.174095 1.092176 48 H 5.817931 4.242219 2.819476 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611646 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228846 0.000000 21 C 4.717836 3.031810 2.501269 3.717829 1.398058 22 C 5.971166 4.407063 3.771529 2.452554 2.418330 23 C 6.316179 5.201800 4.266669 1.434707 2.794143 24 C 5.532163 4.934317 3.760148 2.454302 2.417465 25 C 4.150512 3.753984 2.484056 3.720370 1.397432 26 C 3.861535 6.242030 5.752545 10.273628 6.754814 27 C 4.881607 7.248107 6.571914 10.538449 7.387216 28 C 6.132600 8.535320 7.922270 11.879577 8.767533 29 C 6.571722 8.977686 8.550297 12.907356 9.545172 30 C 5.856534 8.192243 7.943520 12.700848 9.071464 31 C 4.511847 6.830031 6.585495 11.448771 7.735054 32 H 6.708748 7.883400 6.941348 8.596873 6.968230 33 H 5.715857 7.639402 7.176469 11.125279 7.994702 34 H 2.505681 4.245252 3.222524 7.079027 3.802278 35 H 2.120441 4.264708 4.329258 9.791339 5.697324 36 H 3.491109 1.079132 2.201897 6.600781 2.930566 37 H 4.823592 2.746426 2.724127 4.583339 2.156613 38 H 6.860745 5.074129 4.646182 2.668897 3.401941 39 H 6.173059 5.871997 4.629505 2.672213 3.400689 40 H 3.766193 4.018018 2.680112 4.594711 2.145605 41 H 4.912542 7.164015 6.314255 9.796403 6.944142 42 H 7.637147 10.045077 9.628275 13.928202 10.617635 43 H 6.489899 8.735805 8.628746 13.577588 9.831268 44 H 3.389190 5.145290 4.979010 9.789985 6.073069 45 H 2.551512 3.920331 3.492202 8.027686 4.407990 46 H 2.761951 4.796859 4.202250 8.596186 5.104612 47 H 2.690901 4.480859 4.406199 9.457272 5.600433 48 H 3.434348 5.704164 5.410986 10.255237 6.538568 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417882 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019431 9.055887 9.010485 7.906676 6.701293 27 C 8.710613 9.615784 9.373404 8.157541 7.076326 28 C 10.091473 10.999034 10.737176 9.503173 8.444355 29 C 10.829603 11.836190 11.702580 10.525969 9.386827 30 C 10.289407 11.394237 11.422269 10.340472 9.114414 31 C 8.930746 10.057800 10.142665 9.109395 7.852620 32 H 7.748538 8.151319 7.826868 7.044400 6.582867 33 H 9.020315 9.952650 9.971063 9.050953 8.020784 34 H 5.125639 6.001319 5.830363 4.707206 3.532684 35 H 6.794499 8.060669 8.386910 7.530283 6.158573 36 H 2.929816 4.248296 5.263259 5.269915 4.273331 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146708 1.083867 2.151700 3.398587 3.866357 39 H 3.864562 3.398808 2.151046 1.083880 2.146605 40 H 3.387750 3.865442 3.390615 2.142933 1.082932 41 H 8.287180 9.077896 8.702673 7.432995 6.453034 42 H 11.907896 12.903891 12.743000 11.547172 10.429427 43 H 10.999885 12.156938 12.270438 11.237303 9.979029 44 H 7.031619 8.173744 8.474184 7.697757 6.475965 45 H 5.349079 6.434973 6.719179 5.995908 4.816071 46 H 6.457719 7.444878 7.324616 6.168880 4.938866 47 H 6.796277 7.952869 8.107319 7.141788 5.829130 48 H 7.839946 8.942196 8.942982 7.832083 6.550501 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611073 5.565211 6.393821 7.183350 7.219578 33 H 3.042781 3.466371 3.851931 3.895614 3.512729 34 H 3.200701 3.615455 4.999272 5.878894 5.635984 35 H 2.748391 4.026712 4.977717 5.028595 4.074111 36 H 7.296506 8.323295 9.605077 10.016847 9.187272 37 H 8.320031 9.150105 10.514285 11.136931 10.472975 38 H 10.033030 10.637655 12.021241 12.827335 12.339104 39 H 8.129613 8.196812 9.492663 10.610084 10.565881 40 H 5.882764 6.142682 7.491824 8.486106 8.306134 41 H 2.144379 1.081200 2.145029 3.400279 3.866459 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166306 1.083303 44 H 2.716111 3.950515 4.873481 4.922899 3.996107 45 H 3.453902 4.477313 5.691409 6.104952 5.400439 46 H 3.319542 3.663749 4.763776 5.475625 5.252265 47 H 4.012874 4.735688 5.661602 5.993370 5.440163 48 H 2.672648 3.195702 3.950225 4.277154 3.896928 31 32 33 34 35 31 C 0.000000 32 H 6.483917 0.000000 33 H 3.058031 4.158281 0.000000 34 H 4.434145 4.814089 4.817071 0.000000 35 H 2.805569 7.113616 4.799776 3.531287 0.000000 36 H 7.828623 8.693526 8.580112 5.281685 5.211909 37 H 9.094955 8.248368 9.230113 5.663477 6.806628 38 H 10.988984 8.918158 10.804216 7.026536 8.930654 39 H 9.408731 7.054725 9.294712 4.979314 8.067559 40 H 7.100155 6.208439 7.413917 2.736036 5.613543 41 H 3.363486 5.185942 4.004713 3.177903 4.516094 42 H 3.384171 7.961021 4.658034 6.930641 6.036835 43 H 2.129966 8.021344 4.066507 6.552395 4.538956 44 H 2.769754 5.161921 2.731045 3.613368 2.597060 45 H 4.082218 4.579213 3.808973 2.518537 3.043971 46 H 4.256891 7.273112 6.134743 2.689273 3.057134 47 H 4.448003 8.510524 6.798328 3.945989 2.525974 48 H 3.098756 7.810716 5.670011 3.788984 2.475721 36 37 38 39 40 36 H 0.000000 37 H 2.316694 0.000000 38 H 4.714116 2.460132 0.000000 39 H 6.282429 4.948541 4.291517 0.000000 40 H 4.739771 4.288342 4.949276 2.474888 0.000000 41 H 8.239565 8.838583 10.122335 7.367842 5.472348 42 H 11.080173 12.219807 13.899464 11.591209 9.509617 43 H 9.681049 11.097959 13.068793 11.517176 9.215148 44 H 6.043354 7.053044 8.983038 8.205599 6.031893 45 H 4.831203 5.465777 7.258946 6.560822 4.499823 46 H 5.805997 6.889760 8.470749 6.395713 4.056898 47 H 5.370601 6.979081 8.883898 7.560724 5.167576 48 H 6.700195 8.116084 9.932200 8.098427 5.710687 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532340 0.000000 44 H 4.441462 5.919380 4.469392 0.000000 45 H 4.560385 7.160311 6.041323 1.774007 0.000000 46 H 3.499749 6.436979 6.087589 4.752842 4.375519 47 H 4.900831 6.914254 6.022181 4.939785 4.826476 48 H 3.547589 5.178789 4.598590 4.434788 4.737028 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338053 0.0735404 0.0655826 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1359567135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0948501114 Hartrees. 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-44707.chk" B after Tr= 0.000005 0.000009 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000078 -0.000000357 -0.000000246 2 9 0.000000142 -0.000000128 -0.000000206 3 9 0.000000312 0.000000347 0.000000220 4 8 0.000000241 0.000000078 -0.000000079 5 7 -0.000000338 -0.000000199 0.000000436 6 7 -0.000000286 0.000000023 0.000000137 7 7 -0.000000251 -0.000000022 0.000000460 8 7 0.000000276 -0.000000222 0.000000066 9 7 0.000000014 0.000000069 0.000000278 10 6 -0.000000264 0.000000653 0.000000087 11 6 0.000000101 0.000000488 0.000000085 12 6 -0.000000229 0.000000058 0.000000047 13 6 -0.000000237 -0.000000079 -0.000000077 14 6 0.000000251 -0.000000220 -0.000000024 15 6 0.000000304 -0.000000016 -0.000000248 16 6 -0.000000370 -0.000000046 -0.000000247 17 6 -0.000000038 -0.000000275 -0.000000323 18 6 -0.000000172 -0.000000178 0.000000006 19 6 -0.000000699 0.000000344 -0.000000350 20 6 -0.000000036 -0.000000092 -0.000000029 21 6 -0.000000068 -0.000000341 -0.000000100 22 6 0.000000031 -0.000000206 -0.000000207 23 6 -0.000000064 -0.000000048 0.000000157 24 6 -0.000000051 0.000000083 0.000000431 25 6 0.000000047 0.000000069 0.000000160 26 6 0.000000113 0.000000059 0.000000122 27 6 0.000000256 0.000000123 0.000000063 28 6 0.000000399 0.000000175 -0.000000137 29 6 0.000000189 0.000000261 0.000000083 30 6 0.000000201 0.000000043 -0.000000047 31 6 -0.000000261 0.000000078 -0.000000093 32 1 -0.000000361 0.000000248 0.000000355 33 1 -0.000000232 0.000000126 0.000000178 34 1 -0.000000008 0.000000034 0.000000148 35 1 0.000000059 -0.000000142 -0.000000213 36 1 -0.000000103 -0.000000339 -0.000000364 37 1 -0.000000247 -0.000000355 -0.000000190 38 1 -0.000000299 -0.000000214 -0.000000166 39 1 -0.000000004 0.000000257 0.000000138 40 1 0.000000092 0.000000069 -0.000000014 41 1 0.000000314 0.000000145 0.000000177 42 1 0.000000323 0.000000195 0.000000074 43 1 0.000000146 -0.000000037 -0.000000047 44 1 -0.000000057 -0.000000117 -0.000000011 45 1 -0.000000230 -0.000000136 0.000000065 46 1 0.000000354 -0.000000074 -0.000000088 47 1 0.000000320 -0.000000140 -0.000000263 48 1 0.000000342 -0.000000042 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000699 RMS 0.000000222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000558 RMS 0.000000114 Search for a local minimum. Step number 128 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 DE= -1.46D-11 DEPred=-5.02D-11 R= 2.90D-01 Trust test= 2.90D-01 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- -7.34240 0.00000 0.00000 0.00036 0.00048 Eigenvalues --- 0.00068 0.00395 0.00526 0.00579 0.00680 Eigenvalues --- 0.00908 0.01047 0.01232 0.01491 0.01546 Eigenvalues --- 0.01751 0.01809 0.01847 0.01911 0.02050 Eigenvalues --- 0.02076 0.02102 0.02150 0.02171 0.02206 Eigenvalues --- 0.02226 0.02254 0.02268 0.02298 0.02348 Eigenvalues --- 0.02415 0.02488 0.02604 0.02800 0.03321 Eigenvalues --- 0.03657 0.03983 0.04437 0.04614 0.04988 Eigenvalues --- 0.05246 0.05463 0.05559 0.05707 0.06135 Eigenvalues --- 0.06471 0.07260 0.07469 0.08062 0.08393 Eigenvalues --- 0.09326 0.10014 0.11994 0.13664 0.14237 Eigenvalues --- 0.14387 0.14917 0.15079 0.15523 0.15706 Eigenvalues --- 0.15708 0.15884 0.15944 0.15963 0.16125 Eigenvalues --- 0.16405 0.16783 0.17629 0.17831 0.18918 Eigenvalues --- 0.19114 0.20190 0.21494 0.21685 0.22060 Eigenvalues --- 0.22218 0.22621 0.23057 0.23383 0.23903 Eigenvalues --- 0.24140 0.24413 0.24937 0.25648 0.25910 Eigenvalues --- 0.26179 0.26559 0.27527 0.28070 0.28753 Eigenvalues --- 0.30273 0.31365 0.31624 0.32982 0.33234 Eigenvalues --- 0.33666 0.34285 0.34541 0.34766 0.35049 Eigenvalues --- 0.35262 0.35466 0.35517 0.35613 0.35670 Eigenvalues --- 0.35769 0.35815 0.35922 0.36498 0.36667 Eigenvalues --- 0.37193 0.37537 0.39371 0.40360 0.41056 Eigenvalues --- 0.41654 0.42726 0.43503 0.43910 0.44266 Eigenvalues --- 0.45105 0.45480 0.46026 0.46550 0.47840 Eigenvalues --- 0.48044 0.48383 0.49097 0.49764 0.50628 Eigenvalues --- 0.51368 0.52447 0.55894 0.56283 0.61261 Eigenvalues --- 0.62801 0.76669 1.23782 Eigenvalue 2 is 3.65D-13 Eigenvector: D59 D57 D58 D62 D60 1 -0.24821 -0.24148 -0.22183 -0.21712 -0.21039 D56 D54 D63 D61 D67 1 -0.21030 -0.20356 -0.19287 -0.19074 -0.18772 Eigenvalue 3 is 9.21D-07 Eigenvector: D67 D65 D76 D75 D68 1 -0.23042 -0.22748 0.22665 0.21573 -0.17996 D66 D71 D63 D4 D51 1 -0.17702 0.17444 -0.15770 -0.15638 -0.15292 Use linear search instead of GDIIS. RFO step: Lambda=-7.34240058D+00 EMin=-7.34240058D+00 I= 1 Eig= -7.34D+00 Dot1= 7.35D-09 I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.35D-09. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= -6.92D-09. Quartic linear search produced a step of -0.42016. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.02260286 RMS(Int)= 0.00015915 Iteration 2 RMS(Cart)= 0.00030209 RMS(Int)= 0.00001845 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00327 -0.00327 3.27985 R2 3.25236 -0.00000 0.00000 0.00355 0.00355 3.25591 R3 2.56799 -0.00000 -0.00000 -0.00813 -0.00813 2.55986 R4 2.53436 -0.00000 0.00000 -0.00637 -0.00637 2.52799 R5 2.65095 0.00000 -0.00000 -0.01187 -0.01187 2.63908 R6 1.84004 0.00000 -0.00000 0.01185 0.01185 1.85189 R7 2.55414 -0.00000 -0.00000 0.00827 0.00828 2.56243 R8 2.54570 0.00000 -0.00000 -0.00043 -0.00041 2.54529 R9 2.72666 0.00000 0.00000 -0.02383 -0.02383 2.70283 R10 2.48936 0.00000 -0.00000 -0.00020 -0.00021 2.48915 R11 2.56827 -0.00000 -0.00000 -0.00919 -0.00921 2.55905 R12 2.48546 -0.00000 -0.00000 -0.01216 -0.01216 2.47330 R13 2.45421 0.00000 0.00000 0.01121 0.01122 2.46542 R14 2.60921 0.00000 0.00000 0.00265 0.00265 2.61186 R15 2.18567 0.00000 0.00000 0.02490 0.02490 2.21057 R16 2.04181 -0.00000 -0.00000 -0.00436 -0.00436 2.03745 R17 2.04206 0.00000 0.00000 0.00056 0.00056 2.04262 R18 2.93059 0.00000 0.00000 -0.04495 -0.04495 2.88563 R19 2.06057 -0.00000 0.00000 -0.01203 -0.01203 2.04855 R20 2.05881 0.00000 0.00000 -0.01628 -0.01628 2.04252 R21 2.95057 -0.00000 0.00000 0.00387 0.00387 2.95444 R22 2.87829 0.00000 -0.00000 -0.03234 -0.03234 2.84594 R23 2.89797 -0.00000 0.00000 -0.00634 -0.00633 2.89164 R24 2.84359 0.00000 0.00000 0.00099 0.00099 2.84458 R25 2.06386 0.00000 -0.00000 0.00184 0.00184 2.06569 R26 2.06136 0.00000 0.00000 0.00347 0.00347 2.06483 R27 2.06391 -0.00000 0.00000 0.00865 0.00865 2.07256 R28 2.06258 0.00000 -0.00000 -0.00600 -0.00600 2.05658 R29 2.57710 -0.00000 -0.00000 -0.00106 -0.00106 2.57604 R30 2.03926 -0.00000 -0.00000 0.00256 0.00256 2.04182 R31 2.78286 0.00000 0.00000 -0.00985 -0.00985 2.77301 R32 2.71120 -0.00000 0.00000 -0.02356 -0.02356 2.68765 R33 2.64195 -0.00000 0.00000 -0.00402 -0.00402 2.63792 R34 2.64076 -0.00000 0.00000 -0.00571 -0.00571 2.63505 R35 2.61441 -0.00000 0.00000 -0.00255 -0.00255 2.61185 R36 2.04903 -0.00000 -0.00000 0.00455 0.00455 2.05358 R37 2.64086 -0.00000 0.00000 -0.01526 -0.01525 2.62561 R38 2.04821 -0.00000 0.00000 -0.00658 -0.00658 2.04164 R39 2.63929 -0.00000 -0.00000 -0.01466 -0.01466 2.62464 R40 2.61617 -0.00000 0.00000 -0.01764 -0.01764 2.59853 R41 2.04824 -0.00000 0.00000 -0.00350 -0.00350 2.04473 R42 2.04644 0.00000 0.00000 0.00725 0.00725 2.05369 R43 2.62958 0.00000 0.00000 -0.00144 -0.00144 2.62814 R44 2.63054 0.00000 -0.00000 -0.01943 -0.01942 2.61112 R45 2.61577 0.00000 0.00000 -0.00293 -0.00292 2.61285 R46 2.04317 0.00000 0.00000 0.00508 0.00508 2.04825 R47 2.61484 0.00000 0.00000 -0.00047 -0.00047 2.61437 R48 2.62515 0.00000 0.00000 -0.00276 -0.00277 2.62238 R49 2.04654 0.00000 -0.00000 -0.00371 -0.00371 2.04283 R50 2.61111 0.00000 -0.00000 0.00737 0.00737 2.61848 R51 2.04715 -0.00000 -0.00000 0.00286 0.00286 2.05000 A1 1.55983 0.00000 -0.00000 0.00513 0.00513 1.56496 A2 1.87129 -0.00000 -0.00000 -0.02616 -0.02617 1.84513 A3 1.91139 -0.00000 0.00000 -0.01585 -0.01583 1.89556 A4 2.10248 0.00000 0.00000 0.00070 0.00069 2.10317 A5 2.26616 0.00000 -0.00000 0.01548 0.01547 2.28162 A6 1.78736 0.00000 0.00000 0.00538 0.00536 1.79272 A7 1.78766 0.00000 0.00000 -0.00027 -0.00029 1.78738 A8 1.96260 -0.00000 -0.00000 -0.00277 -0.00277 1.95983 A9 2.00995 0.00000 -0.00000 -0.00171 -0.00177 2.00818 A10 2.12365 -0.00000 0.00000 -0.00001 -0.00002 2.12364 A11 2.14956 -0.00000 0.00000 0.00164 0.00163 2.15120 A12 1.92835 0.00000 -0.00000 0.01243 0.01244 1.94079 A13 2.14303 -0.00000 0.00000 -0.00764 -0.00766 2.13536 A14 2.21180 0.00000 0.00000 -0.00479 -0.00481 2.20699 A15 1.95291 -0.00000 -0.00000 -0.01285 -0.01285 1.94006 A16 1.91093 0.00000 0.00000 0.00600 0.00601 1.91694 A17 1.85398 0.00000 -0.00000 -0.00157 -0.00158 1.85240 A18 1.92479 0.00000 -0.00000 0.00397 0.00397 1.92877 A19 1.91806 -0.00000 0.00000 0.00336 0.00332 1.92138 A20 1.90135 -0.00000 0.00000 0.00120 0.00119 1.90254 A21 1.91807 -0.00000 0.00000 -0.00305 -0.00293 1.91514 A22 1.92542 -0.00000 -0.00000 0.02171 0.02170 1.94712 A23 1.86601 0.00000 -0.00000 -0.01655 -0.01655 1.84946 A24 1.91940 0.00000 0.00000 -0.01833 -0.01831 1.90110 A25 1.90637 0.00000 -0.00000 0.01679 0.01678 1.92316 A26 1.92782 -0.00000 -0.00000 -0.00030 -0.00021 1.92761 A27 1.93838 -0.00000 0.00000 0.00328 0.00331 1.94169 A28 1.92829 0.00000 -0.00000 0.01364 0.01366 1.94195 A29 1.88523 0.00000 0.00000 -0.00847 -0.00847 1.87676 A30 1.91050 0.00000 -0.00000 -0.01261 -0.01264 1.89786 A31 1.90815 0.00000 0.00000 0.00305 0.00305 1.91120 A32 1.89248 -0.00000 -0.00000 0.00114 0.00115 1.89363 A33 1.91398 0.00000 0.00000 -0.00355 -0.00355 1.91043 A34 1.93145 -0.00000 -0.00000 -0.00435 -0.00436 1.92709 A35 1.93000 0.00000 -0.00000 0.00134 0.00135 1.93134 A36 1.90149 0.00000 0.00000 0.00331 0.00330 1.90479 A37 1.89358 0.00000 -0.00000 0.00129 0.00129 1.89487 A38 1.89263 0.00000 0.00000 0.00217 0.00217 1.89480 A39 1.98376 -0.00000 0.00000 -0.00297 -0.00298 1.98078 A40 2.13780 -0.00000 0.00000 -0.00270 -0.00270 2.13510 A41 2.16148 0.00000 -0.00000 0.00575 0.00575 2.16723 A42 1.92862 0.00000 0.00000 -0.00455 -0.00455 1.92407 A43 2.11514 -0.00000 0.00000 0.01099 0.01099 2.12612 A44 2.23918 -0.00000 -0.00000 -0.00646 -0.00646 2.23272 A45 1.98988 -0.00000 0.00000 0.00522 0.00521 1.99509 A46 2.08302 0.00000 -0.00000 -0.00749 -0.00749 2.07553 A47 2.21023 0.00000 -0.00000 0.00233 0.00233 2.21256 A48 2.11537 -0.00000 -0.00000 -0.00106 -0.00105 2.11432 A49 2.09193 0.00000 -0.00000 -0.00529 -0.00528 2.08665 A50 2.07588 -0.00000 0.00000 0.00635 0.00634 2.08222 A51 2.10804 0.00000 -0.00000 -0.00784 -0.00785 2.10019 A52 2.09622 -0.00000 -0.00000 -0.00163 -0.00163 2.09459 A53 2.07874 -0.00000 0.00000 0.00936 0.00936 2.08810 A54 2.09142 0.00000 -0.00000 -0.00382 -0.00381 2.08761 A55 2.10213 -0.00000 -0.00000 0.00078 0.00078 2.10291 A56 2.08959 -0.00000 0.00000 0.00303 0.00302 2.09262 A57 2.09402 -0.00000 0.00000 -0.00504 -0.00505 2.08897 A58 2.09750 -0.00000 -0.00000 -0.00509 -0.00510 2.09240 A59 2.09166 0.00000 0.00000 0.01013 0.01015 2.10181 A60 2.09290 0.00000 -0.00000 -0.00150 -0.00150 2.09141 A61 2.08973 0.00000 -0.00000 0.00156 0.00155 2.09129 A62 2.10055 -0.00000 0.00000 -0.00005 -0.00006 2.10049 A63 2.10640 -0.00000 0.00000 -0.00330 -0.00330 2.10310 A64 2.08100 0.00000 0.00000 0.00124 0.00125 2.08224 A65 2.09578 0.00000 -0.00000 0.00204 0.00204 2.09782 A66 2.10508 -0.00000 -0.00000 -0.00504 -0.00505 2.10003 A67 2.13234 0.00000 0.00000 -0.00226 -0.00227 2.13007 A68 2.04530 -0.00000 0.00000 0.00738 0.00739 2.05269 A69 2.09118 0.00000 -0.00000 -0.00145 -0.00144 2.08974 A70 2.09001 -0.00000 0.00000 -0.00081 -0.00081 2.08919 A71 2.10194 -0.00000 0.00000 0.00226 0.00225 2.10419 A72 2.07174 0.00000 0.00000 -0.00121 -0.00121 2.07053 A73 2.07411 0.00000 0.00000 0.00373 0.00373 2.07784 A74 2.13734 -0.00000 -0.00000 -0.00253 -0.00253 2.13481 A75 2.06441 0.00000 0.00000 0.00039 0.00038 2.06479 A76 2.09257 -0.00000 -0.00000 0.00056 0.00056 2.09313 A77 2.12621 0.00000 0.00000 -0.00094 -0.00094 2.12527 A78 2.07805 0.00000 0.00000 0.00018 0.00017 2.07822 A79 2.12719 -0.00000 0.00000 -0.00004 -0.00004 2.12715 A80 2.07795 -0.00000 -0.00000 -0.00014 -0.00013 2.07782 A81 2.07980 0.00000 0.00000 0.00071 0.00071 2.08051 A82 2.05327 -0.00000 0.00000 0.00326 0.00326 2.05653 A83 2.15009 -0.00000 -0.00000 -0.00398 -0.00398 2.14611 A84 3.13950 0.00000 0.00000 0.02937 0.02937 3.16887 A85 3.14453 -0.00000 -0.00000 -0.00778 -0.00778 3.13675 D1 -0.00088 -0.00000 -0.00000 0.00447 0.00448 0.00360 D2 3.12332 -0.00000 0.00000 0.00963 0.00962 3.13294 D3 0.00786 0.00000 -0.00000 -0.00540 -0.00541 0.00245 D4 -3.11158 -0.00000 0.00000 -0.00418 -0.00418 -3.11576 D5 1.15826 0.00000 -0.00001 -0.00734 -0.00736 1.15090 D6 -0.96102 -0.00000 -0.00001 0.00344 0.00339 -0.95764 D7 -3.05788 0.00000 -0.00001 0.00151 0.00157 -3.05631 D8 0.00897 0.00000 -0.00000 -0.00391 -0.00390 0.00507 D9 3.07335 -0.00000 0.00000 0.00095 0.00091 3.07425 D10 -0.01112 0.00000 0.00000 -0.00276 -0.00277 -0.01389 D11 3.13155 0.00000 -0.00000 0.00487 0.00487 3.13642 D12 -3.06600 0.00000 0.00000 -0.00712 -0.00713 -3.07313 D13 0.07666 0.00000 -0.00000 0.00050 0.00051 0.07717 D14 -1.59049 0.00000 0.00001 0.00432 0.00429 -1.58620 D15 2.55322 0.00000 0.00001 0.00375 0.00375 2.55697 D16 0.50267 0.00000 0.00001 0.00013 0.00013 0.50281 D17 1.45626 0.00000 0.00001 0.00852 0.00853 1.46479 D18 -0.68320 0.00000 0.00001 0.00796 0.00798 -0.67522 D19 -2.73376 -0.00000 0.00001 0.00433 0.00437 -2.72939 D20 -0.00429 -0.00000 -0.00000 0.00937 0.00936 0.00507 D21 3.13073 0.00000 0.00000 -0.00342 -0.00340 3.12733 D22 -0.00208 0.00000 0.00000 -0.01105 -0.01101 -0.01309 D23 -3.13699 -0.00000 0.00000 0.00196 0.00198 -3.13501 D24 0.00781 -0.00000 -0.00000 0.00792 0.00795 0.01576 D25 -3.13491 -0.00000 0.00000 -0.00009 -0.00008 -3.13498 D26 -0.00636 0.00000 0.00000 -0.00224 -0.00224 -0.00860 D27 -3.13029 0.00000 -0.00000 -0.00738 -0.00739 -3.13768 D28 0.01278 0.00000 -0.00000 -0.00205 -0.00205 0.01072 D29 -3.13988 0.00000 -0.00000 0.00359 0.00357 -3.13631 D30 0.88829 0.00000 0.00000 -0.01052 -0.01055 0.87775 D31 3.01118 -0.00000 0.00000 0.00265 0.00270 3.01387 D32 -1.15368 0.00000 0.00000 0.00145 0.00142 -1.15225 D33 3.01985 -0.00000 0.00000 -0.00890 -0.00893 3.01092 D34 -1.14045 -0.00000 0.00000 0.00427 0.00431 -1.13614 D35 0.97788 0.00000 0.00000 0.00307 0.00304 0.98092 D36 -1.16693 0.00000 0.00000 -0.00276 -0.00278 -1.16970 D37 0.95596 -0.00000 0.00000 0.01041 0.01047 0.96643 D38 3.07429 0.00000 0.00000 0.00921 0.00919 3.08348 D39 -1.01743 0.00000 0.00000 0.00292 0.00286 -1.01457 D40 1.10609 0.00000 0.00000 -0.00154 -0.00155 1.10453 D41 -3.10976 0.00000 0.00000 0.00256 0.00251 -3.10725 D42 -3.13593 0.00000 0.00000 0.00460 0.00463 -3.13130 D43 -1.01241 0.00000 0.00000 0.00014 0.00022 -1.01219 D44 1.05493 0.00000 0.00000 0.00424 0.00428 1.05921 D45 1.04181 -0.00000 0.00000 -0.00424 -0.00426 1.03755 D46 -3.11786 -0.00000 0.00000 -0.00870 -0.00867 -3.12653 D47 -1.05052 0.00000 0.00000 -0.00460 -0.00461 -1.05513 D48 -0.03146 0.00000 -0.00000 0.00761 0.00762 -0.02384 D49 -3.13955 0.00000 -0.00000 0.00461 0.00463 -3.13492 D50 2.04319 -0.00000 -0.00000 0.00368 0.00365 2.04683 D51 -1.06490 -0.00000 -0.00000 0.00068 0.00066 -1.06424 D52 -2.12678 0.00000 0.00000 -0.00841 -0.00840 -2.13518 D53 1.04832 0.00000 0.00000 -0.01141 -0.01139 1.03693 D54 0.99090 0.00000 0.00000 0.00780 0.00779 0.99869 D55 3.08909 0.00000 0.00000 0.00686 0.00686 3.09596 D56 -1.09656 0.00000 0.00000 0.00762 0.00761 -1.08895 D57 -1.14298 -0.00000 0.00000 -0.00298 -0.00297 -1.14595 D58 0.95521 -0.00000 0.00000 -0.00391 -0.00390 0.95131 D59 3.05274 -0.00000 0.00000 -0.00316 -0.00315 3.04959 D60 3.06953 0.00000 0.00000 0.00130 0.00130 3.07083 D61 -1.11546 0.00000 0.00000 0.00036 0.00037 -1.11509 D62 0.98207 0.00000 0.00000 0.00111 0.00111 0.98318 D63 2.39224 0.00000 0.00000 -0.00766 -0.00762 2.38461 D64 -0.76853 0.00000 0.00000 -0.00206 -0.00202 -0.77056 D65 -1.75105 0.00000 0.00000 -0.00301 -0.00304 -1.75408 D66 1.37137 0.00000 0.00000 0.00258 0.00256 1.37393 D67 0.32933 0.00000 0.00000 -0.00595 -0.00596 0.32337 D68 -2.83144 0.00000 0.00000 -0.00036 -0.00036 -2.83180 D69 -0.01316 -0.00000 0.00000 0.00537 0.00537 -0.00779 D70 3.14045 -0.00000 -0.00000 -0.00069 -0.00071 3.13975 D71 3.10428 0.00000 -0.00000 0.00432 0.00433 3.10861 D72 -0.02529 -0.00000 -0.00000 -0.00173 -0.00175 -0.02704 D73 2.85369 0.00000 0.00001 -0.00792 -0.00790 2.84579 D74 -0.28886 0.00000 0.00001 -0.00665 -0.00663 -0.29550 D75 -0.30050 0.00000 0.00001 -0.00150 -0.00149 -0.30199 D76 2.84013 0.00000 0.00001 -0.00022 -0.00022 2.83991 D77 3.12811 0.00000 0.00000 0.00473 0.00473 3.13284 D78 -0.03432 0.00000 0.00000 -0.00110 -0.00108 -0.03540 D79 -0.01253 0.00000 0.00000 0.00348 0.00347 -0.00906 D80 3.10822 0.00000 -0.00000 -0.00236 -0.00234 3.10588 D81 -3.13129 -0.00000 -0.00000 -0.00146 -0.00146 -3.13275 D82 0.00515 -0.00000 -0.00000 -0.00370 -0.00370 0.00144 D83 0.00936 -0.00000 -0.00000 -0.00022 -0.00022 0.00914 D84 -3.13739 0.00000 0.00000 -0.00246 -0.00246 -3.13985 D85 0.00666 0.00000 0.00000 -0.00390 -0.00389 0.00277 D86 3.13845 0.00000 -0.00000 -0.00486 -0.00485 3.13360 D87 -3.11429 0.00000 0.00000 0.00201 0.00203 -3.11226 D88 0.01749 -0.00000 -0.00000 0.00105 0.00107 0.01856 D89 3.14112 -0.00000 -0.00000 -0.00068 -0.00067 3.14045 D90 0.00250 -0.00000 -0.00000 0.00103 0.00105 0.00355 D91 0.00926 -0.00000 0.00000 0.00029 0.00030 0.00956 D92 -3.12936 -0.00000 0.00000 0.00200 0.00201 -3.12734 D93 3.13895 0.00000 -0.00000 0.00385 0.00386 -3.14038 D94 -0.00106 -0.00000 -0.00000 0.00195 0.00195 0.00089 D95 -0.00563 -0.00000 -0.00000 0.00213 0.00214 -0.00349 D96 3.13755 -0.00000 0.00000 0.00023 0.00023 3.13778 D97 -0.00038 0.00000 0.00000 -0.00254 -0.00254 -0.00292 D98 -3.13678 -0.00000 -0.00000 -0.00028 -0.00028 -3.13705 D99 3.13962 0.00000 0.00000 -0.00063 -0.00062 3.13900 D100 0.00323 -0.00000 -0.00000 0.00164 0.00164 0.00487 D101 -3.11103 0.00000 0.00000 -0.00148 -0.00148 -3.11252 D102 0.01924 0.00000 -0.00000 -0.00144 -0.00144 0.01780 D103 -0.00133 0.00000 -0.00000 0.00121 0.00121 -0.00011 D104 3.12895 0.00000 -0.00000 0.00125 0.00125 3.13021 D105 -0.02424 0.00000 0.00000 0.00117 0.00117 -0.02307 D106 3.10848 -0.00000 -0.00000 0.00021 0.00022 3.10869 D107 -3.13342 0.00000 0.00000 -0.00152 -0.00152 -3.13494 D108 -0.00070 -0.00000 -0.00000 -0.00247 -0.00248 -0.00317 D109 -3.14079 0.00000 0.00000 0.00045 0.00046 -3.14033 D110 0.00246 0.00000 0.00000 0.00119 0.00119 0.00365 D111 0.01220 -0.00000 0.00000 0.00043 0.00044 0.01264 D112 -3.12774 0.00000 0.00000 0.00117 0.00117 -3.12657 D113 -3.14142 -0.00000 -0.00000 -0.00165 -0.00164 3.14013 D114 -0.00177 -0.00000 0.00000 0.00047 0.00047 -0.00130 D115 -0.00148 -0.00000 -0.00000 -0.00238 -0.00238 -0.00386 D116 3.13816 -0.00000 -0.00000 -0.00027 -0.00027 3.13790 D117 -0.00055 0.00000 0.00000 0.00113 0.00113 0.00059 D118 3.14123 0.00000 0.00000 0.00125 0.00125 -3.14071 D119 -3.14016 -0.00000 0.00000 -0.00103 -0.00102 -3.14118 D120 0.00162 -0.00000 -0.00000 -0.00091 -0.00091 0.00071 D121 3.13450 -0.00000 -0.00000 0.00035 0.00035 3.13485 D122 0.00165 0.00000 0.00000 0.00130 0.00130 0.00296 D123 -0.00727 -0.00000 -0.00000 0.00024 0.00024 -0.00703 D124 -3.14012 0.00000 0.00000 0.00119 0.00119 -3.13892 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.103704 0.000006 NO RMS Displacement 0.022628 0.000004 NO Predicted change in Energy=-5.736369D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.990007 7.886639 6.629209 2 9 0 -2.033999 10.768875 2.868096 3 9 0 2.353420 9.518094 -0.037979 4 8 0 1.101027 8.443765 4.402713 5 7 0 1.114643 11.109451 5.098652 6 7 0 2.108919 10.802177 5.967946 7 7 0 2.780742 12.425385 4.555928 8 7 0 -0.494097 7.367680 6.485213 9 7 0 3.802005 4.376276 11.969373 10 6 0 3.078792 11.612769 5.597398 11 6 0 1.554023 12.072897 4.266253 12 6 0 -0.114225 10.377765 5.113140 13 6 0 -0.057122 9.185646 4.160586 14 6 0 -1.344732 8.320165 4.353690 15 6 0 -1.335588 7.098974 3.431688 16 6 0 -1.478184 7.850165 5.777484 17 6 0 -2.215184 7.213113 8.012891 18 6 0 -0.891700 7.007672 7.759028 19 6 0 2.979642 4.830427 11.272334 20 6 0 0.104159 6.452863 8.683012 21 6 0 -0.136632 6.399491 10.056980 22 6 0 0.808918 5.863937 10.911036 23 6 0 2.004910 5.380591 10.394845 24 6 0 2.255591 5.436750 9.029912 25 6 0 1.312949 5.970226 8.182751 26 6 0 0.047018 9.663125 2.736077 27 6 0 1.167852 9.355183 1.972471 28 6 0 1.266455 9.828859 0.677225 29 6 0 0.283636 10.612652 0.099547 30 6 0 -0.838095 10.924118 0.854819 31 6 0 -0.932060 10.442930 2.150822 32 1 0 4.028445 11.629742 6.107621 33 1 0 0.937467 12.481703 3.478156 34 1 0 0.993173 8.069079 5.301789 35 1 0 -2.204621 8.951379 4.114811 36 1 0 -2.761028 6.985794 8.917231 37 1 0 -1.060538 6.802634 10.462946 38 1 0 0.628280 5.828095 11.975612 39 1 0 3.191782 5.060736 8.638834 40 1 0 1.501106 6.013269 7.113261 41 1 0 1.961539 8.754545 2.401546 42 1 0 0.402144 10.965080 -0.915516 43 1 0 -1.643829 11.533459 0.459447 44 1 0 -0.936221 11.034181 4.851240 45 1 0 -0.247641 10.034817 6.129425 46 1 0 -0.437614 6.506139 3.621671 47 1 0 -2.221300 6.477535 3.611102 48 1 0 -1.333579 7.406160 2.387649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.833963 0.000000 3 F 8.698578 5.409175 0.000000 4 O 4.690866 4.193993 4.737344 0.000000 5 N 5.438499 3.873670 5.518331 2.755069 0.000000 6 N 5.910726 5.174355 6.146526 3.004648 1.355977 7 N 7.628909 5.364189 5.453341 4.324143 2.191373 8 N 2.553354 5.198361 7.435367 2.835345 4.302493 9 N 9.325847 12.560155 13.142039 9.005225 9.988211 10 C 7.195762 5.856780 6.055683 3.921915 2.088051 11 C 6.614871 4.065613 5.068774 3.659840 1.346912 12 C 4.095643 2.979718 5.776014 2.392049 1.430276 13 C 4.047633 2.843446 4.852750 1.396539 2.440087 14 C 2.841278 2.945889 5.864992 2.449370 3.792573 15 C 3.685331 3.778041 5.612443 2.947617 4.986615 16 C 1.735620 4.158405 7.161200 2.982395 4.219776 17 C 1.722952 6.256611 9.539475 5.054220 5.895929 18 C 2.540072 6.274768 8.810582 4.159107 5.284658 19 C 8.156945 11.446963 12.259264 7.986056 9.001039 20 C 3.980915 7.550690 9.513701 4.824768 5.962594 21 C 4.701380 8.623895 10.855149 6.138533 6.952297 22 C 6.071013 9.840197 11.645570 7.007076 7.835349 23 C 6.738656 10.099423 11.228723 6.790116 7.852520 24 C 6.267506 9.208697 9.944526 5.637918 6.995435 25 C 4.959996 7.904090 9.013898 4.522387 5.996884 26 C 5.247466 2.360243 3.610528 2.318502 2.968745 27 C 6.413238 3.612827 2.339663 2.596388 3.585150 28 C 7.570719 4.071430 1.337754 3.978079 4.605647 29 C 7.796433 3.613960 2.345416 4.887683 5.091998 30 C 6.870268 2.346822 3.599966 4.743406 4.675217 31 C 5.552091 1.354619 4.054695 3.633334 3.650062 32 H 7.971295 6.927397 6.710676 4.650478 3.127133 33 H 6.816803 3.483614 4.811559 4.145661 2.130839 34 H 4.202505 4.730278 5.697635 0.979979 3.049572 35 H 2.841250 2.210588 6.192137 3.356764 4.079550 36 H 2.469615 7.171632 10.619130 6.117354 6.826926 37 H 4.426676 8.623250 11.370940 6.640188 7.214966 38 H 6.775960 10.697938 12.685369 8.025834 8.684575 39 H 7.087936 9.653655 9.790709 5.810410 7.309881 40 H 4.890186 7.289320 8.009399 3.662573 5.493549 41 H 6.568425 4.498836 2.586090 2.200395 3.679294 42 H 8.826458 4.504333 2.582889 5.926975 6.057947 43 H 7.292287 2.557032 4.504123 5.712249 5.413980 44 H 4.157671 2.282183 6.084795 3.325930 2.067105 45 H 3.519236 3.790275 6.713375 2.707745 2.018204 46 H 4.179208 4.613810 5.500435 2.594578 5.077545 47 H 3.418399 4.359214 6.594608 3.940883 5.898811 48 H 4.578804 3.468324 4.892637 3.326321 5.201701 6 7 8 9 10 6 N 0.000000 7 N 2.253873 0.000000 8 N 4.340395 6.326697 0.000000 9 N 8.954098 10.990463 7.581622 0.000000 10 C 1.317201 1.354193 5.619122 9.669122 0.000000 11 C 2.195085 1.308816 5.590854 11.118878 2.075714 12 C 2.419337 3.589438 3.329790 9.917795 3.457614 13 C 3.251377 4.325005 2.983260 9.949877 4.217737 14 C 4.549056 5.823510 2.484793 10.002088 5.652930 15 C 5.657822 6.824862 3.178731 10.329570 6.674683 16 C 4.649511 6.368931 1.304645 8.848038 5.912330 17 C 5.980054 8.004851 2.306475 7.740022 7.295050 18 C 5.158485 7.286858 1.382136 6.832431 6.453245 19 C 8.034705 10.140663 6.435918 1.169785 8.843918 20 C 5.505195 7.737437 2.454612 5.365300 6.707762 21 C 6.414542 8.665105 3.717888 4.823225 7.576615 22 C 7.107064 9.344950 4.852526 3.505963 8.150838 23 C 7.000132 9.182809 5.047651 2.591782 7.937806 24 C 6.179398 8.314646 4.214827 3.486608 7.113580 25 C 5.374633 7.548333 2.846037 4.803601 6.452948 26 C 3.999232 4.291291 4.429210 11.282927 4.602165 27 C 4.352381 4.324558 5.203565 11.474595 4.678513 28 C 5.445073 4.907071 6.549020 12.793446 5.538501 29 C 6.148633 5.420412 7.204960 13.862326 6.248160 30 C 5.902866 5.389618 6.668427 13.709050 6.189369 31 C 4.893572 4.847635 5.332534 12.474758 5.416119 32 H 2.094983 2.144192 6.225844 9.328675 1.078173 33 H 3.223688 2.135984 6.102869 12.083223 3.135523 34 H 3.026299 4.767506 2.025938 8.122992 4.122491 35 H 5.046404 6.092384 3.324575 10.895194 6.098812 36 H 6.854156 8.906252 3.346569 7.694060 8.156818 37 H 6.800502 9.014634 4.057400 5.639225 7.996563 38 H 7.938882 10.159185 5.811586 3.490035 8.952602 39 H 6.424203 8.430725 4.852400 3.454467 7.224419 40 H 4.961333 7.020872 2.491929 5.617446 6.011766 41 H 4.115061 4.334457 4.962850 10.681753 4.430707 42 H 7.093776 6.142224 8.277398 14.865791 7.071208 43 H 6.705330 6.095368 7.415218 14.606874 6.979110 44 H 3.251729 3.979758 4.038387 10.837264 4.124542 45 H 2.483605 4.166751 2.702026 9.084256 3.719965 46 H 5.517770 6.802067 2.990872 9.601813 6.507402 47 H 6.558052 7.828795 3.469309 10.514570 7.642446 48 H 6.016831 6.842637 4.182851 11.285559 6.889634 11 12 13 14 15 11 C 0.000000 12 C 2.524627 0.000000 13 C 3.308046 1.527012 0.000000 14 C 4.742723 2.514882 1.563422 0.000000 15 C 5.812595 3.881943 2.553424 1.530190 0.000000 16 C 5.413830 2.947965 2.533236 1.505289 2.467262 17 C 7.201508 4.778871 4.836152 3.920842 4.666277 18 C 6.620993 4.354621 4.288226 3.677527 4.351006 19 C 10.176980 8.847635 8.875067 8.873900 9.232727 20 C 7.293466 5.310041 5.286440 4.932456 5.483315 21 C 8.281206 6.345764 6.521997 6.138078 6.769141 22 C 9.124666 7.405569 7.573134 7.325985 7.878127 23 C 9.085698 7.573566 7.589229 7.507113 7.911847 24 C 8.198969 6.735782 6.566064 6.568367 6.855630 25 C 7.255320 5.557494 5.328586 5.219884 5.555306 26 C 3.227925 2.487396 1.506008 2.521346 2.995054 27 C 3.577224 3.543049 2.513395 3.613108 3.672466 28 C 4.242584 4.678131 3.781452 4.755087 4.670114 29 C 4.594305 5.034837 4.317928 5.099492 5.105975 30 C 4.322013 4.353824 3.815796 4.390826 4.638909 31 C 3.648623 3.073830 2.526941 3.086918 3.603539 32 H 3.116053 4.440513 5.143579 6.549855 7.514076 33 H 1.080907 2.864574 3.509830 4.826323 5.843177 34 H 4.173422 2.567480 1.911069 2.535298 3.140304 35 H 4.888170 2.720476 2.160724 1.093117 2.157147 36 H 8.132028 5.743008 5.897129 4.961083 5.668852 37 H 8.544625 6.503653 6.812146 6.301323 7.042874 38 H 9.964375 8.267064 8.533320 8.258140 8.858361 39 H 8.424496 7.185472 6.901085 7.040333 7.194850 40 H 6.695323 5.065432 4.605468 4.586479 4.772795 41 H 3.828141 3.781055 2.712022 3.864063 3.830556 42 H 5.422620 6.079166 5.398530 6.149121 6.071628 43 H 5.000902 5.033108 4.661362 5.057653 5.347325 44 H 2.760880 1.084044 2.160301 2.789323 4.202437 45 H 3.297147 1.080856 2.152606 2.701273 4.132867 46 H 5.947344 4.161556 2.759523 2.156248 1.092659 47 H 6.781619 4.680564 3.509910 2.171427 1.096751 48 H 5.800502 4.212548 2.817662 2.168144 1.088295 16 17 18 19 20 16 C 0.000000 17 C 2.438453 0.000000 18 C 2.231653 1.363180 0.000000 19 C 7.693140 6.579314 5.663126 0.000000 20 C 3.591428 2.531086 1.467411 4.195865 0.000000 21 C 4.713630 3.026658 2.494112 3.694618 1.395929 22 C 5.960646 4.400536 3.759706 2.431197 2.409899 23 C 6.288940 5.180833 4.240905 1.422241 2.773624 24 C 5.508533 4.917075 3.740105 2.433173 2.404471 25 C 4.136412 3.744508 2.473119 3.690871 1.394408 26 C 3.855285 6.242186 5.758704 10.238307 6.758335 27 C 4.872854 7.247073 6.575470 10.499688 7.388252 28 C 6.120531 8.530881 7.922668 11.839580 8.765894 29 C 6.555479 8.967830 8.546634 12.865992 9.540017 30 C 5.838795 8.179604 7.937854 12.658309 9.064246 31 C 4.491476 6.814835 6.576823 11.401911 7.724241 32 H 6.687088 7.881597 6.949713 8.602612 6.988042 33 H 5.707313 7.632894 7.185871 11.111333 8.008236 34 H 2.526225 4.286759 3.273738 7.076887 3.851645 35 H 2.122467 4.268104 4.333830 9.751357 5.695745 36 H 3.500120 1.080487 2.199159 6.568669 2.923726 37 H 4.819264 2.739429 2.716932 4.568125 2.155696 38 H 6.851478 5.070179 4.634795 2.649310 3.392087 39 H 6.146285 5.853188 4.608628 2.652049 3.387238 40 H 3.746286 4.007464 2.670463 4.569800 2.146816 41 H 4.903728 7.162976 6.316261 9.753261 6.942940 42 H 7.618042 10.032154 9.621997 13.886005 10.610402 43 H 6.471136 8.720456 8.621620 13.536086 9.823184 44 H 3.360001 5.121752 4.966889 9.749410 6.062453 45 H 2.531956 3.921821 3.497717 7.996908 4.413044 46 H 2.745309 4.789821 4.192309 8.545074 5.090533 47 H 2.670121 4.462831 4.387958 9.405170 5.579663 48 H 3.421846 5.697179 5.404236 10.206660 6.527440 21 22 23 24 25 21 C 0.000000 22 C 1.382134 0.000000 23 C 2.395519 1.389415 0.000000 24 C 2.775692 2.411220 1.388898 0.000000 25 C 2.407964 2.776488 2.391619 1.375082 0.000000 26 C 8.017522 9.046783 8.990560 7.896354 6.701219 27 C 8.706152 9.602895 9.350638 8.145230 7.074360 28 C 10.085089 10.984573 10.712821 9.488751 8.439439 29 C 10.820251 11.820090 11.676062 10.508568 9.378155 30 C 10.278330 11.377416 11.394098 10.320573 9.103110 31 C 8.915685 10.036909 10.110242 9.085419 7.837685 32 H 7.765361 8.165946 7.843907 7.073609 6.611369 33 H 9.023742 9.952843 9.970247 9.065915 8.041986 34 H 5.164865 6.029947 5.847290 4.735162 3.578740 35 H 6.789557 8.049994 8.361191 7.510281 6.148879 36 H 2.920657 4.240087 5.241583 5.251543 4.262410 37 H 1.086709 2.139347 3.379914 3.862116 3.394943 38 H 2.143066 1.080387 2.143407 3.387985 3.856783 39 H 3.857686 3.389112 2.143489 1.082027 2.136632 40 H 3.390698 3.863227 3.379777 2.138965 1.086767 41 H 8.279751 9.060661 8.676305 7.418184 6.449452 42 H 11.896661 12.886212 12.715331 11.528626 10.419049 43 H 10.988263 12.140641 12.242680 11.217317 9.967022 44 H 7.015656 8.154635 8.446591 7.679857 6.465398 45 H 5.352906 6.432446 6.702955 5.985082 4.813781 46 H 6.443226 7.423012 7.287569 6.135635 4.914786 47 H 6.775048 7.927658 8.067422 7.105581 5.800711 48 H 7.827178 8.922829 8.908627 7.802588 6.530637 26 27 28 29 30 26 C 0.000000 27 C 1.390751 0.000000 28 C 2.398617 1.382661 0.000000 29 C 2.812273 2.422996 1.383466 0.000000 30 C 2.431596 2.781101 2.379130 1.387706 0.000000 31 C 1.381743 2.371630 2.716990 2.390492 1.385638 32 H 5.575541 5.518703 6.353028 7.152274 7.195348 33 H 3.047616 3.477829 3.871824 3.916101 3.529955 34 H 3.165292 3.573365 4.955613 5.834084 5.592882 35 H 2.734478 4.015750 4.963399 5.007354 4.048041 36 H 7.297938 8.323449 9.602153 10.008778 9.176631 37 H 8.313459 9.141630 10.503965 11.123088 10.457161 38 H 10.020695 10.620467 12.002788 12.808267 12.320379 39 H 8.118748 8.184068 9.477822 10.592475 10.545617 40 H 5.881799 6.140617 7.485743 8.475184 8.291947 41 H 2.145418 1.083887 2.147225 3.401048 3.864888 42 H 3.892984 3.393898 2.138891 1.081019 2.161934 43 H 3.397080 3.865187 3.379769 2.166225 1.084815 44 H 2.705637 3.941252 4.871035 4.923853 3.999140 45 H 3.426338 4.443624 5.662278 6.080755 5.381539 46 H 3.314470 3.662572 4.755427 5.457931 5.228231 47 H 4.007359 4.738388 5.657158 5.975359 5.411327 48 H 2.668584 3.198158 3.944007 4.258214 3.869250 31 32 33 34 35 31 C 0.000000 32 H 6.455338 0.000000 33 H 3.068150 4.146573 0.000000 34 H 4.389793 4.747691 4.774934 0.000000 35 H 2.775137 7.070787 4.768777 3.523245 0.000000 36 H 7.815447 8.692359 8.571314 5.323435 5.218846 37 H 9.075223 8.256366 9.221234 5.697294 6.798886 38 H 10.966215 8.924884 10.796892 7.049473 8.920338 39 H 9.384476 7.089350 9.315862 5.001988 8.045189 40 H 7.082937 6.240475 7.441258 2.786715 5.599608 41 H 3.359527 5.125802 4.012421 3.133529 4.508981 42 H 3.384548 7.931979 4.678789 6.884113 6.012853 43 H 2.134624 8.005362 4.083486 6.511834 4.510356 44 H 2.764391 5.155686 2.737041 3.566145 2.547396 45 H 4.057619 4.563899 3.797495 2.467535 3.010362 46 H 4.231572 7.237192 6.133418 2.704205 3.056910 47 H 4.418022 8.475681 6.785685 3.965384 2.524660 48 H 3.072340 7.773554 5.666391 3.787538 2.475784 36 37 38 39 40 36 H 0.000000 37 H 2.305309 0.000000 38 H 4.709710 2.467791 0.000000 39 H 6.262532 4.944070 4.277204 0.000000 40 H 4.729260 4.290164 4.943538 2.468416 0.000000 41 H 8.239252 8.827745 10.099724 7.352652 5.470544 42 H 11.069024 12.203884 13.878794 11.572768 9.496810 43 H 9.667653 11.081107 13.051273 11.497028 9.199802 44 H 6.020933 7.029416 8.961455 8.189526 6.022197 45 H 4.835857 5.466920 7.255456 6.547385 4.494318 46 H 5.802696 6.875972 8.448917 6.358745 4.024022 47 H 5.357671 6.957070 8.860412 7.522424 5.131955 48 H 6.696997 8.102421 9.913033 8.065806 5.683924 41 42 43 44 45 41 H 0.000000 42 H 4.280313 0.000000 43 H 4.949019 2.529740 0.000000 44 H 4.426597 5.920428 4.476364 0.000000 45 H 4.518479 7.135741 6.028592 1.762563 0.000000 46 H 3.507132 6.416651 6.060410 4.718434 4.333185 47 H 4.913649 6.892807 5.985714 4.894118 4.784510 48 H 3.560356 5.156504 4.566050 4.403375 4.699999 46 47 48 46 H 0.000000 47 H 1.783947 0.000000 48 H 1.770763 1.774044 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2351276 0.0738098 0.0658747 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3139.2086498696 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3139.1674320369 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= 0.010398 0.003557 -0.009311 Rot= 1.000000 -0.000205 0.000144 -0.000175 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RCAM-B3LYP) = -1794.79560960 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0072 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001173287 0.000334252 0.001238492 2 9 -0.003119982 0.001788015 0.000900719 3 9 0.002106759 -0.000328281 -0.001994395 4 8 -0.001746237 -0.009632461 0.013395651 5 7 0.015113858 0.008280714 0.004257436 6 7 -0.001432733 -0.002189143 0.000798258 7 7 0.004495458 0.002153382 -0.002356405 8 7 -0.004806546 0.003333731 -0.004542297 9 7 -0.022493104 0.011969219 -0.017627669 10 6 -0.002298976 -0.002119787 0.003760820 11 6 -0.009853289 0.001220214 -0.005110763 12 6 -0.000308024 0.004843375 0.000446356 13 6 -0.005199838 -0.007649008 -0.000647357 14 6 0.000244589 -0.002634083 0.000156325 15 6 -0.001399261 -0.003111471 0.001288443 16 6 0.004809629 -0.000984418 0.004930296 17 6 -0.000117103 -0.000086902 -0.001091926 18 6 -0.000171855 0.001821994 -0.003376294 19 6 0.030099782 -0.015871956 0.022862322 20 6 -0.002134204 0.000624018 0.000332304 21 6 -0.001700319 0.001266312 0.000369961 22 6 -0.005931520 0.002520971 0.000442972 23 6 -0.000060790 -0.000485349 0.002714524 24 6 0.005239065 -0.001896820 -0.002954182 25 6 -0.002006604 0.001536598 -0.007874368 26 6 0.002783314 -0.000491354 -0.003259148 27 6 0.002418436 -0.000987778 -0.000884858 28 6 -0.001078560 -0.000124713 0.002031088 29 6 -0.000728049 0.000065834 0.000282070 30 6 -0.002037773 0.000330171 0.001854323 31 6 -0.001536392 0.004752315 -0.008922452 32 1 0.001503865 -0.000273715 0.000820168 33 1 0.000012735 0.000101246 -0.000222939 34 1 0.004046950 0.000289426 -0.005132332 35 1 0.000499459 -0.001130636 0.000545069 36 1 -0.000321428 0.000341048 -0.001397866 37 1 0.001640144 -0.000866892 -0.000157707 38 1 -0.000322054 -0.000229422 0.002414534 39 1 0.001259844 -0.000571560 -0.000179752 40 1 -0.000700696 0.000143002 0.002685635 41 1 -0.001539396 0.001373452 -0.001363002 42 1 0.000190001 0.000491321 -0.001346422 43 1 0.000772266 -0.000564390 0.000339360 44 1 -0.003292346 0.003005918 -0.000675613 45 1 -0.001307649 -0.001924056 0.005692748 46 1 -0.001113521 0.000144775 -0.000390483 47 1 0.002755245 0.001135243 -0.000908397 48 1 -0.000059860 0.000287650 -0.002143246 ------------------------------------------------------------------- Cartesian Forces: Max 0.030099782 RMS 0.005372093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030963301 RMS 0.003237382 Search for a local minimum. Step number 129 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 ITU= 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.06577 0.00000 0.00001 0.00112 0.00225 Eigenvalues --- 0.00283 0.00488 0.00509 0.00611 0.00915 Eigenvalues --- 0.00996 0.01226 0.01288 0.01518 0.01717 Eigenvalues --- 0.01834 0.01881 0.01973 0.02032 0.02096 Eigenvalues --- 0.02148 0.02179 0.02204 0.02216 0.02234 Eigenvalues --- 0.02268 0.02284 0.02294 0.02365 0.02384 Eigenvalues --- 0.02543 0.02737 0.03269 0.03441 0.03577 Eigenvalues --- 0.04138 0.04246 0.04337 0.04602 0.04789 Eigenvalues --- 0.05235 0.05482 0.05655 0.05834 0.06243 Eigenvalues --- 0.06954 0.07507 0.07788 0.08918 0.08991 Eigenvalues --- 0.10692 0.10988 0.12141 0.13731 0.13937 Eigenvalues --- 0.14180 0.14835 0.15463 0.15617 0.15623 Eigenvalues --- 0.15840 0.15891 0.15937 0.16000 0.16304 Eigenvalues --- 0.16766 0.17364 0.18230 0.18818 0.19374 Eigenvalues --- 0.19868 0.21119 0.21597 0.22168 0.22224 Eigenvalues --- 0.22250 0.22845 0.23175 0.23373 0.23639 Eigenvalues --- 0.23991 0.24177 0.24536 0.25025 0.25707 Eigenvalues --- 0.26451 0.27268 0.28044 0.29353 0.30499 Eigenvalues --- 0.31153 0.32261 0.32983 0.33261 0.33949 Eigenvalues --- 0.34151 0.34360 0.34554 0.34886 0.35248 Eigenvalues --- 0.35443 0.35507 0.35571 0.35628 0.35666 Eigenvalues --- 0.35819 0.36265 0.36440 0.36729 0.37656 Eigenvalues --- 0.37853 0.38337 0.38808 0.39123 0.41122 Eigenvalues --- 0.41939 0.41980 0.42275 0.43147 0.43862 Eigenvalues --- 0.44626 0.45667 0.46208 0.47235 0.47407 Eigenvalues --- 0.47651 0.48439 0.48584 0.49475 0.50197 Eigenvalues --- 0.51434 0.51976 0.53443 0.54747 0.56597 Eigenvalues --- 0.61167 0.62140 1.25665 RFO step: Lambda=-6.57716748D-02 EMin=-6.57716708D-02 I= 1 Eig= -6.58D-02 Dot1= -5.58D-08 I= 1 Stepn= -1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.58D-08. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= 3.20D-09. Quartic linear search produced a step of -0.99999. Iteration 1 RMS(Cart)= 0.06188501 RMS(Int)= 0.00093598 Iteration 2 RMS(Cart)= 0.00225376 RMS(Int)= 0.00002084 Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.00002082 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27985 0.00015 0.00327 0.00626 0.00952 3.28937 R2 3.25591 -0.00134 -0.00355 0.00284 -0.00070 3.25521 R3 2.55986 0.00345 0.00813 0.00165 0.00978 2.56964 R4 2.52799 0.00285 0.00637 0.00162 0.00800 2.53599 R5 2.63908 0.00830 0.01187 -0.00404 0.00783 2.64690 R6 1.85189 -0.00526 -0.01185 -0.00175 -0.01360 1.83829 R7 2.56243 -0.00118 -0.00828 0.00546 -0.00282 2.55961 R8 2.54529 0.00078 0.00041 -0.00753 -0.00712 2.53818 R9 2.70283 0.01013 0.02383 -0.00033 0.02350 2.72633 R10 2.48915 -0.00071 0.00021 -0.00326 -0.00305 2.48610 R11 2.55905 0.00540 0.00921 0.00232 0.01152 2.57057 R12 2.47330 0.00506 0.01216 0.00341 0.01556 2.48887 R13 2.46542 -0.00658 -0.01122 -0.00671 -0.01793 2.44749 R14 2.61186 -0.00133 -0.00265 0.00155 -0.00110 2.61076 R15 2.21057 -0.03096 -0.02490 -0.00126 -0.02616 2.18441 R16 2.03745 0.00171 0.00436 0.00040 0.00476 2.04221 R17 2.04262 0.00019 -0.00056 0.00172 0.00116 2.04377 R18 2.88563 0.01475 0.04495 -0.00283 0.04212 2.92776 R19 2.04855 0.00448 0.01203 0.00001 0.01204 2.06058 R20 2.04252 0.00612 0.01628 -0.00167 0.01461 2.05713 R21 2.95444 -0.00067 -0.00387 0.00442 0.00055 2.95499 R22 2.84594 0.01357 0.03234 -0.00328 0.02906 2.87500 R23 2.89164 0.00253 0.00633 -0.00069 0.00564 2.89728 R24 2.84458 -0.00215 -0.00099 -0.00373 -0.00473 2.83986 R25 2.06569 -0.00116 -0.00184 0.00040 -0.00144 2.06425 R26 2.06483 -0.00106 -0.00347 -0.00079 -0.00425 2.06057 R27 2.07256 -0.00302 -0.00865 -0.00049 -0.00913 2.06342 R28 2.05658 0.00214 0.00600 -0.00106 0.00494 2.06152 R29 2.57604 0.00094 0.00106 0.00202 0.00309 2.57913 R30 2.04182 -0.00108 -0.00256 0.00125 -0.00131 2.04051 R31 2.77301 0.00457 0.00985 0.00212 0.01197 2.78498 R32 2.68765 0.00995 0.02356 0.00460 0.02815 2.71580 R33 2.63792 0.00252 0.00402 0.00172 0.00574 2.64366 R34 2.63505 0.00400 0.00571 0.00146 0.00717 2.64222 R35 2.61185 0.00281 0.00255 0.00237 0.00492 2.61678 R36 2.05358 -0.00178 -0.00455 0.00033 -0.00422 2.04936 R37 2.62561 0.00772 0.01525 0.00399 0.01924 2.64486 R38 2.04164 0.00244 0.00658 0.00116 0.00774 2.04938 R39 2.62464 0.00816 0.01466 0.00253 0.01719 2.64182 R40 2.59853 0.00903 0.01764 0.00080 0.01843 2.61696 R41 2.04473 0.00135 0.00350 0.00057 0.00407 2.04880 R42 2.05369 -0.00276 -0.00725 0.00054 -0.00670 2.04699 R43 2.62814 0.00269 0.00144 -0.00292 -0.00148 2.62666 R44 2.61112 0.01015 0.01943 -0.00313 0.01629 2.62741 R45 2.61285 0.00100 0.00292 -0.00226 0.00066 2.61351 R46 2.04825 -0.00243 -0.00508 -0.00120 -0.00627 2.04198 R47 2.61437 0.00121 0.00047 0.00063 0.00110 2.61547 R48 2.62238 0.00010 0.00277 0.00119 0.00396 2.62634 R49 2.04283 0.00145 0.00371 0.00071 0.00442 2.04725 R50 2.61848 -0.00219 -0.00737 -0.00037 -0.00774 2.61074 R51 2.05000 -0.00101 -0.00286 0.00075 -0.00211 2.04789 A1 1.56496 -0.00236 -0.00513 -0.00200 -0.00711 1.55785 A2 1.84513 0.00719 0.02617 0.00308 0.02925 1.87438 A3 1.89556 0.00500 0.01583 0.00316 0.01901 1.91457 A4 2.10317 -0.00169 -0.00069 -0.00341 -0.00410 2.09907 A5 2.28162 -0.00331 -0.01547 0.00073 -0.01474 2.26688 A6 1.79272 -0.00135 -0.00536 -0.00092 -0.00627 1.78645 A7 1.78738 -0.00028 0.00029 0.00211 0.00237 1.78975 A8 1.95983 0.00025 0.00277 0.00008 0.00286 1.96269 A9 2.00818 0.00062 0.00177 -0.00169 0.00006 2.00824 A10 2.12364 -0.00053 0.00002 0.00138 0.00140 2.12504 A11 2.15120 -0.00007 -0.00163 0.00032 -0.00131 2.14988 A12 1.94079 -0.00397 -0.01244 -0.00265 -0.01510 1.92569 A13 2.13536 0.00212 0.00766 0.00349 0.01114 2.14650 A14 2.20699 0.00185 0.00481 -0.00081 0.00399 2.21098 A15 1.94006 0.00553 0.01285 0.00193 0.01477 1.95483 A16 1.91694 -0.00219 -0.00601 -0.00027 -0.00626 1.91068 A17 1.85240 -0.00127 0.00158 -0.00388 -0.00237 1.85003 A18 1.92877 -0.00125 -0.00398 -0.00493 -0.00888 1.91988 A19 1.92138 -0.00136 -0.00332 0.00730 0.00397 1.92535 A20 1.90254 0.00047 -0.00119 -0.00004 -0.00122 1.90132 A21 1.91514 0.00041 0.00293 0.00616 0.00904 1.92418 A22 1.94712 -0.00539 -0.02170 0.00872 -0.01300 1.93412 A23 1.84946 0.00427 0.01655 -0.00241 0.01418 1.86365 A24 1.90110 0.00397 0.01831 -0.00902 0.00924 1.91034 A25 1.92316 -0.00333 -0.01678 -0.00154 -0.01831 1.90485 A26 1.92761 -0.00008 0.00021 -0.00161 -0.00146 1.92616 A27 1.94169 0.00033 -0.00331 0.01082 0.00753 1.94922 A28 1.94195 -0.00397 -0.01366 -0.00984 -0.02353 1.91842 A29 1.87676 0.00164 0.00847 -0.00788 0.00057 1.87733 A30 1.89786 0.00259 0.01264 -0.00146 0.01123 1.90910 A31 1.91120 -0.00107 -0.00305 0.00288 -0.00021 1.91099 A32 1.89363 0.00047 -0.00115 0.00555 0.00430 1.89793 A33 1.91043 0.00046 0.00355 0.00106 0.00461 1.91504 A34 1.92709 0.00091 0.00436 0.00031 0.00467 1.93176 A35 1.93134 0.00022 -0.00135 0.00103 -0.00032 1.93102 A36 1.90479 -0.00075 -0.00330 -0.00123 -0.00452 1.90027 A37 1.89487 -0.00034 -0.00129 -0.00117 -0.00246 1.89241 A38 1.89480 -0.00054 -0.00217 -0.00007 -0.00224 1.89255 A39 1.98078 0.00262 0.00298 0.00198 0.00496 1.98574 A40 2.13510 0.00169 0.00270 0.00468 0.00739 2.14248 A41 2.16723 -0.00430 -0.00575 -0.00665 -0.01240 2.15483 A42 1.92407 0.00100 0.00455 -0.00076 0.00380 1.92786 A43 2.12612 -0.00150 -0.01099 -0.00021 -0.01122 2.11491 A44 2.23272 0.00050 0.00646 0.00070 0.00713 2.23985 A45 1.99509 -0.00151 -0.00521 0.00072 -0.00451 1.99058 A46 2.07553 0.00177 0.00749 -0.00029 0.00716 2.08269 A47 2.21256 -0.00026 -0.00233 -0.00047 -0.00283 2.20972 A48 2.11432 -0.00002 0.00105 0.00233 0.00338 2.11770 A49 2.08665 0.00124 0.00528 -0.00327 0.00201 2.08866 A50 2.08222 -0.00122 -0.00634 0.00094 -0.00541 2.07681 A51 2.10019 0.00257 0.00785 -0.00098 0.00686 2.10705 A52 2.09459 -0.00071 0.00163 -0.00043 0.00121 2.09580 A53 2.08810 -0.00186 -0.00936 0.00136 -0.00800 2.08010 A54 2.08761 0.00123 0.00381 0.00014 0.00395 2.09156 A55 2.10291 -0.00047 -0.00078 0.00007 -0.00071 2.10220 A56 2.09262 -0.00076 -0.00302 -0.00020 -0.00323 2.08939 A57 2.08897 0.00202 0.00505 0.00165 0.00669 2.09566 A58 2.09240 0.00119 0.00510 -0.00129 0.00380 2.09620 A59 2.10181 -0.00321 -0.01015 -0.00034 -0.01049 2.09132 A60 2.09141 -0.00016 0.00150 -0.00027 0.00123 2.09263 A61 2.09129 -0.00027 -0.00155 -0.00061 -0.00217 2.08911 A62 2.10049 0.00042 0.00006 0.00088 0.00094 2.10143 A63 2.10310 0.00079 0.00330 0.00048 0.00378 2.10688 A64 2.08224 -0.00071 -0.00125 -0.00070 -0.00195 2.08029 A65 2.09782 -0.00008 -0.00204 0.00017 -0.00187 2.09595 A66 2.10003 0.00181 0.00505 0.00018 0.00523 2.10526 A67 2.13007 0.00175 0.00227 -0.00250 -0.00023 2.12985 A68 2.05269 -0.00357 -0.00739 0.00233 -0.00507 2.04762 A69 2.08974 0.00072 0.00144 -0.00075 0.00068 2.09042 A70 2.08919 0.00012 0.00082 -0.00166 -0.00085 2.08835 A71 2.10419 -0.00084 -0.00225 0.00241 0.00016 2.10435 A72 2.07053 0.00033 0.00121 -0.00011 0.00110 2.07163 A73 2.07784 -0.00122 -0.00373 -0.00001 -0.00374 2.07410 A74 2.13481 0.00089 0.00253 0.00011 0.00264 2.13745 A75 2.06479 0.00043 -0.00038 -0.00015 -0.00053 2.06426 A76 2.09313 -0.00023 -0.00056 0.00207 0.00151 2.09464 A77 2.12527 -0.00019 0.00094 -0.00192 -0.00098 2.12429 A78 2.07822 0.00035 -0.00017 -0.00122 -0.00139 2.07682 A79 2.12715 -0.00021 0.00004 -0.00083 -0.00079 2.12636 A80 2.07782 -0.00014 0.00013 0.00206 0.00219 2.08001 A81 2.08051 0.00111 -0.00071 -0.00055 -0.00126 2.07925 A82 2.05653 -0.00229 -0.00326 0.00086 -0.00240 2.05413 A83 2.14611 0.00118 0.00398 -0.00030 0.00368 2.14979 A84 3.16887 -0.00236 -0.02937 0.00060 -0.02877 3.14010 A85 3.13675 0.00046 0.00778 0.00789 0.01567 3.15242 D1 0.00360 -0.00038 -0.00448 0.00563 0.00115 0.00475 D2 3.13294 -0.00033 -0.00961 0.00648 -0.00316 3.12979 D3 0.00245 0.00038 0.00541 -0.00620 -0.00079 0.00166 D4 -3.11576 0.00022 0.00418 0.00495 0.00904 -3.10672 D5 1.15090 0.00102 0.00736 0.00449 0.01179 1.16270 D6 -0.95764 -0.00074 -0.00338 0.00599 0.00265 -0.95498 D7 -3.05631 -0.00028 -0.00157 0.00454 0.00299 -3.05333 D8 0.00507 0.00019 0.00390 0.00121 0.00509 0.01016 D9 3.07425 0.00003 -0.00091 0.00750 0.00666 3.08091 D10 -0.01389 0.00033 0.00277 -0.00036 0.00243 -0.01146 D11 3.13642 -0.00017 -0.00487 -0.00484 -0.00972 3.12670 D12 -3.07313 0.00037 0.00713 -0.00730 -0.00017 -3.07330 D13 0.07717 -0.00013 -0.00051 -0.01179 -0.01232 0.06485 D14 -1.58620 -0.00021 -0.00430 -0.01997 -0.02423 -1.61044 D15 2.55697 -0.00086 -0.00375 -0.01484 -0.01856 2.53841 D16 0.50281 0.00043 -0.00014 -0.01247 -0.01261 0.49020 D17 1.46479 -0.00001 -0.00853 -0.01205 -0.02059 1.44420 D18 -0.67522 -0.00066 -0.00799 -0.00691 -0.01491 -0.69014 D19 -2.72939 0.00063 -0.00437 -0.00455 -0.00896 -2.73835 D20 0.00507 -0.00063 -0.00936 -0.00168 -0.01100 -0.00593 D21 3.12733 0.00027 0.00340 -0.00135 0.00208 3.12941 D22 -0.01309 0.00082 0.01101 0.00148 0.01249 -0.00060 D23 -3.13501 -0.00009 -0.00198 0.00112 -0.00083 -3.13584 D24 0.01576 -0.00071 -0.00795 -0.00061 -0.00856 0.00720 D25 -3.13498 -0.00018 0.00008 0.00413 0.00418 -3.13080 D26 -0.00860 0.00027 0.00224 -0.00343 -0.00118 -0.00978 D27 -3.13768 0.00017 0.00739 -0.00438 0.00300 -3.13468 D28 0.01072 0.00001 0.00205 -0.00155 0.00050 0.01123 D29 -3.13631 -0.00015 -0.00358 -0.01007 -0.01368 3.13320 D30 0.87775 0.00276 0.01055 -0.00409 0.00648 0.88422 D31 3.01387 -0.00110 -0.00270 0.00481 0.00213 3.01600 D32 -1.15225 -0.00073 -0.00142 -0.00389 -0.00526 -1.15751 D33 3.01092 0.00289 0.00893 -0.00653 0.00239 3.01331 D34 -1.13614 -0.00096 -0.00431 0.00237 -0.00196 -1.13810 D35 0.98092 -0.00059 -0.00304 -0.00633 -0.00935 0.97157 D36 -1.16970 0.00180 0.00278 -0.00502 -0.00229 -1.17199 D37 0.96643 -0.00206 -0.01047 0.00387 -0.00664 0.95979 D38 3.08348 -0.00169 -0.00919 -0.00483 -0.01402 3.06946 D39 -1.01457 -0.00121 -0.00286 -0.00392 -0.00673 -1.02130 D40 1.10453 -0.00043 0.00155 -0.00510 -0.00358 1.10096 D41 -3.10725 -0.00113 -0.00251 -0.00884 -0.01130 -3.11855 D42 -3.13130 -0.00094 -0.00463 -0.01118 -0.01582 3.13607 D43 -1.01219 -0.00016 -0.00022 -0.01236 -0.01267 -1.02486 D44 1.05921 -0.00085 -0.00428 -0.01610 -0.02039 1.03882 D45 1.03755 0.00067 0.00425 -0.00247 0.00182 1.03938 D46 -3.12653 0.00145 0.00867 -0.00366 0.00498 -3.12155 D47 -1.05513 0.00076 0.00461 -0.00739 -0.00274 -1.05787 D48 -0.02384 -0.00150 -0.00762 -0.00713 -0.01475 -0.03859 D49 -3.13492 -0.00134 -0.00463 -0.00749 -0.01211 3.13615 D50 2.04683 -0.00031 -0.00365 -0.00200 -0.00567 2.04116 D51 -1.06424 -0.00015 -0.00066 -0.00236 -0.00304 -1.06728 D52 -2.13518 0.00244 0.00840 -0.01528 -0.00686 -2.14204 D53 1.03693 0.00260 0.01139 -0.01564 -0.00423 1.03270 D54 0.99869 -0.00150 -0.00780 -0.00050 -0.00828 0.99041 D55 3.09596 -0.00157 -0.00687 -0.00115 -0.00800 3.08796 D56 -1.08895 -0.00151 -0.00762 -0.00037 -0.00797 -1.09692 D57 -1.14595 0.00152 0.00297 0.00577 0.00872 -1.13723 D58 0.95131 0.00144 0.00390 0.00512 0.00900 0.96032 D59 3.04959 0.00150 0.00315 0.00591 0.00904 3.05863 D60 3.07083 0.00005 -0.00130 -0.00174 -0.00303 3.06779 D61 -1.11509 -0.00003 -0.00037 -0.00239 -0.00275 -1.11785 D62 0.98318 0.00003 -0.00112 -0.00161 -0.00272 0.98046 D63 2.38461 0.00025 0.00761 -0.03694 -0.02934 2.35528 D64 -0.77056 0.00036 0.00202 -0.03593 -0.03392 -0.80448 D65 -1.75408 -0.00017 0.00303 -0.03078 -0.02777 -1.78185 D66 1.37393 -0.00007 -0.00257 -0.02977 -0.03236 1.34158 D67 0.32337 0.00029 0.00595 -0.02497 -0.01900 0.30437 D68 -2.83180 0.00040 0.00036 -0.02396 -0.02358 -2.85538 D69 -0.00779 -0.00030 -0.00537 0.00573 0.00037 -0.00742 D70 3.13975 -0.00013 0.00071 0.01504 0.01574 -3.12770 D71 3.10861 -0.00017 -0.00433 -0.00631 -0.01067 3.09794 D72 -0.02704 -0.00000 0.00175 0.00300 0.00470 -0.02234 D73 2.84579 0.00008 0.00789 -0.02565 -0.01774 2.82805 D74 -0.29550 0.00005 0.00662 -0.03044 -0.02381 -0.31931 D75 -0.30199 -0.00010 0.00148 -0.03534 -0.03388 -0.33587 D76 2.83991 -0.00013 0.00021 -0.04013 -0.03994 2.79997 D77 3.13284 -0.00013 -0.00473 -0.00654 -0.01128 3.12157 D78 -0.03540 0.00002 0.00108 -0.00877 -0.00770 -0.04311 D79 -0.00906 -0.00009 -0.00347 -0.00177 -0.00525 -0.01430 D80 3.10588 0.00006 0.00234 -0.00400 -0.00168 3.10421 D81 -3.13275 0.00003 0.00146 0.01043 0.01188 -3.12087 D82 0.00144 0.00010 0.00370 0.00330 0.00699 0.00844 D83 0.00914 -0.00000 0.00022 0.00574 0.00596 0.01510 D84 -3.13985 0.00007 0.00246 -0.00140 0.00106 -3.13878 D85 0.00277 0.00011 0.00389 -0.00289 0.00100 0.00377 D86 3.13360 0.00013 0.00485 -0.00191 0.00293 3.13654 D87 -3.11226 -0.00005 -0.00203 -0.00064 -0.00268 -3.11495 D88 0.01856 -0.00004 -0.00107 0.00034 -0.00074 0.01782 D89 3.14045 -0.00001 0.00067 0.00682 0.00749 -3.13525 D90 0.00355 -0.00005 -0.00105 0.00369 0.00263 0.00618 D91 0.00956 -0.00002 -0.00030 0.00585 0.00555 0.01510 D92 -3.12734 -0.00006 -0.00202 0.00272 0.00069 -3.12665 D93 -3.14038 -0.00008 -0.00386 -0.00292 -0.00678 3.13603 D94 0.00089 -0.00003 -0.00195 0.00015 -0.00181 -0.00092 D95 -0.00349 -0.00004 -0.00214 0.00023 -0.00191 -0.00540 D96 3.13778 0.00001 -0.00023 0.00330 0.00306 3.14084 D97 -0.00292 0.00006 0.00254 -0.00496 -0.00242 -0.00535 D98 -3.13705 -0.00001 0.00028 0.00224 0.00251 -3.13454 D99 3.13900 0.00001 0.00062 -0.00805 -0.00743 3.13156 D100 0.00487 -0.00006 -0.00164 -0.00085 -0.00250 0.00237 D101 -3.11252 -0.00004 0.00148 -0.00221 -0.00072 -3.11324 D102 0.01780 0.00000 0.00144 -0.00274 -0.00129 0.01652 D103 -0.00011 -0.00011 -0.00121 -0.00195 -0.00316 -0.00328 D104 3.13021 -0.00007 -0.00125 -0.00248 -0.00373 3.12648 D105 -0.02307 0.00020 -0.00117 0.00201 0.00084 -0.02223 D106 3.10869 0.00005 -0.00022 0.00434 0.00412 3.11281 D107 -3.13494 0.00027 0.00152 0.00170 0.00322 -3.13172 D108 -0.00317 0.00012 0.00248 0.00402 0.00650 0.00333 D109 -3.14033 0.00002 -0.00046 -0.00152 -0.00198 3.14088 D110 0.00365 0.00000 -0.00119 -0.00136 -0.00254 0.00111 D111 0.01264 -0.00003 -0.00044 -0.00097 -0.00140 0.01124 D112 -3.12657 -0.00005 -0.00117 -0.00080 -0.00197 -3.12854 D113 3.14013 0.00006 0.00164 0.00287 0.00452 -3.13854 D114 -0.00130 -0.00003 -0.00047 0.00207 0.00160 0.00030 D115 -0.00386 0.00008 0.00238 0.00271 0.00509 0.00123 D116 3.13790 -0.00001 0.00027 0.00191 0.00217 3.14007 D117 0.00059 -0.00007 -0.00113 -0.00070 -0.00183 -0.00125 D118 -3.14071 -0.00011 -0.00125 -0.00072 -0.00197 3.14050 D119 -3.14118 0.00003 0.00102 0.00011 0.00113 -3.14004 D120 0.00071 -0.00001 0.00091 0.00009 0.00100 0.00171 D121 3.13485 -0.00016 -0.00035 -0.00043 -0.00077 3.13407 D122 0.00296 -0.00004 -0.00130 -0.00271 -0.00401 -0.00106 D123 -0.00703 -0.00012 -0.00024 -0.00041 -0.00064 -0.00767 D124 -3.13892 0.00000 -0.00119 -0.00269 -0.00389 3.14038 Item Value Threshold Converged? Maximum Force 0.030963 0.000002 NO RMS Force 0.003237 0.000001 NO Maximum Displacement 0.293325 0.000006 NO RMS Displacement 0.062955 0.000004 NO Predicted change in Energy=-5.277984D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.987105 7.949415 6.660438 2 9 0 -2.044023 10.746261 2.822983 3 9 0 2.402234 9.514562 -0.014930 4 8 0 1.079475 8.425099 4.452802 5 7 0 1.087288 11.160600 5.110874 6 7 0 2.044572 10.896701 6.032068 7 7 0 2.749772 12.471301 4.575803 8 7 0 -0.503289 7.383773 6.471405 9 7 0 3.777378 4.236669 11.945287 10 6 0 3.014602 11.708558 5.670550 11 6 0 1.530852 12.092448 4.251253 12 6 0 -0.144574 10.409659 5.106643 13 6 0 -0.069164 9.176036 4.172391 14 6 0 -1.357693 8.308207 4.350641 15 6 0 -1.339797 7.074149 3.441023 16 6 0 -1.486118 7.870541 5.782538 17 6 0 -2.191995 7.282930 8.035532 18 6 0 -0.876202 7.048770 7.758807 19 6 0 3.000330 4.726129 11.243275 20 6 0 0.124621 6.470064 8.672798 21 6 0 -0.075810 6.457296 10.057274 22 6 0 0.862187 5.889077 10.902728 23 6 0 2.027149 5.324157 10.371122 24 6 0 2.241275 5.343086 8.989754 25 6 0 1.297607 5.914571 8.152694 26 6 0 0.055790 9.648357 2.731587 27 6 0 1.188760 9.348989 1.984082 28 6 0 1.298749 9.815759 0.686874 29 6 0 0.314975 10.582795 0.087341 30 6 0 -0.821213 10.890845 0.826075 31 6 0 -0.925381 10.421665 2.121329 32 1 0 3.946155 11.760040 6.215943 33 1 0 0.942121 12.453662 3.419024 34 1 0 0.971904 8.051050 5.344327 35 1 0 -2.215272 8.935501 4.097074 36 1 0 -2.732156 7.074199 8.946910 37 1 0 -0.962755 6.914176 10.482330 38 1 0 0.704423 5.885831 11.975670 39 1 0 3.144744 4.905515 8.580216 40 1 0 1.457320 5.925087 7.081364 41 1 0 1.981249 8.762294 2.426096 42 1 0 0.443096 10.928782 -0.931257 43 1 0 -1.626287 11.487981 0.414146 44 1 0 -0.965291 11.059315 4.801070 45 1 0 -0.307593 10.094858 6.135889 46 1 0 -0.444889 6.483617 3.639524 47 1 0 -2.219782 6.452232 3.617457 48 1 0 -1.331598 7.370399 2.391140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841262 0.000000 3 F 8.720964 5.416645 0.000000 4 O 4.651560 4.219046 4.785107 0.000000 5 N 5.414197 3.900158 5.541876 2.813554 0.000000 6 N 5.865075 5.199757 6.213246 3.087767 1.354487 7 N 7.596375 5.387821 5.471556 4.379128 2.183596 8 N 2.554413 5.195303 7.419897 2.768441 4.318032 9 N 9.352665 12.628536 13.145112 8.997720 10.093889 10 C 7.150630 5.884245 6.124810 4.001090 2.080393 11 C 6.586412 4.078224 5.060151 3.700515 1.343145 12 C 4.067808 2.989367 5.789468 2.421628 1.442710 13 C 4.026084 2.861220 4.874020 1.400681 2.481255 14 C 2.849365 2.957854 5.886472 2.442107 3.833019 15 C 3.720799 3.789765 5.648189 2.949855 5.037681 16 C 1.740658 4.164132 7.171661 2.942449 4.230608 17 C 1.722581 6.259970 9.533995 4.984278 5.860345 18 C 2.544305 6.276752 8.789725 4.080273 5.270103 19 C 8.200082 11.514721 12.248836 7.967596 9.092221 20 C 3.990102 7.563677 9.483307 4.747870 5.967843 21 C 4.715989 8.637364 10.813735 6.051201 6.923925 22 C 6.087616 9.865119 11.606513 6.933987 7.834871 23 C 6.767858 10.146332 11.205814 6.748366 7.913129 24 C 6.289246 9.251332 9.925294 5.606471 7.086668 25 C 4.972542 7.932058 8.993899 4.476554 6.067761 26 C 5.251807 2.371278 3.614839 2.346672 3.001978 27 C 6.423781 3.620361 2.344351 2.638199 3.615116 28 C 7.585199 4.074668 1.341987 4.020476 4.628724 29 C 7.813067 3.615982 2.346962 4.929235 5.115291 30 C 6.883523 2.346020 3.604449 4.779714 4.698366 31 C 5.564731 1.359795 4.057026 3.666263 3.678891 32 H 7.923921 6.958603 6.800709 4.737969 3.123080 33 H 6.799545 3.491066 4.749977 4.161355 2.134347 34 H 4.173275 4.766252 5.736668 0.972781 3.120436 35 H 2.852881 2.220695 6.210093 3.352971 4.109229 36 H 2.461495 7.173566 10.612818 6.045699 6.782477 37 H 4.447086 8.632475 11.325972 6.542844 7.147541 38 H 6.792456 10.721448 12.642182 7.948717 8.665749 39 H 7.109884 9.704811 9.781165 5.804168 7.442819 40 H 4.901836 7.323725 8.008408 3.647214 5.606278 41 H 6.578371 4.505159 2.588773 2.243754 3.709322 42 H 8.847414 4.507038 2.584163 5.971725 6.080795 43 H 7.306808 2.554828 4.506381 5.745706 5.434144 44 H 4.149272 2.274752 6.076212 3.352827 2.078297 45 H 3.472442 3.796691 6.746294 2.746786 2.032771 46 H 4.211573 4.625376 5.536044 2.598935 5.136790 47 H 3.477079 4.370443 6.628359 3.933841 5.944387 48 H 4.615503 3.477138 4.932354 3.343070 5.254863 6 7 8 9 10 6 N 0.000000 7 N 2.257738 0.000000 8 N 4.361797 6.329191 0.000000 9 N 9.073301 11.098397 7.628352 0.000000 10 C 1.315586 1.360287 5.632112 9.786893 0.000000 11 C 2.205680 1.317053 5.589135 11.223115 2.088849 12 C 2.426104 3.592964 3.338748 10.012720 3.462011 13 C 3.299540 4.355217 2.947225 9.980538 4.262366 14 C 4.593789 5.852633 2.466216 10.031202 5.693989 15 C 5.725327 6.865971 3.158928 10.322755 6.738644 16 C 4.656788 6.369141 1.295158 8.881942 5.916029 17 C 5.917913 7.956756 2.303994 7.758821 7.231042 18 C 5.130216 7.258308 1.381555 6.862239 6.419719 19 C 8.133025 10.222800 6.489157 1.155939 8.933632 20 C 5.500433 7.726035 2.464805 5.388865 6.693825 21 C 6.356619 8.613865 3.728210 4.831443 7.507978 22 C 7.085030 9.323016 4.871885 3.509376 8.116337 23 C 7.062643 9.229819 5.084577 2.593054 7.989431 24 C 6.295175 8.399582 4.247248 3.509835 7.220414 25 C 5.465952 7.608787 2.868539 4.832016 6.532947 26 C 4.050530 4.315980 4.407624 11.314983 4.651505 27 C 4.417468 4.347713 5.182777 11.491839 4.742501 28 C 5.504162 4.927590 6.528606 12.807096 5.600345 29 C 6.199179 5.444353 7.187459 13.887851 6.302979 30 C 5.942653 5.413893 6.653599 13.749981 6.233062 31 C 4.933575 4.871571 5.322604 12.525185 5.456787 32 H 2.096470 2.151112 6.246161 9.458064 1.080692 33 H 3.235355 2.146171 6.091798 12.175993 3.149559 34 H 3.117905 4.825978 1.972754 8.123598 4.201952 35 H 5.073143 6.114141 3.313034 10.935508 6.125133 36 H 6.776795 8.847984 3.345416 7.708169 8.076945 37 H 6.686505 8.919168 4.064376 5.637211 7.871385 38 H 7.888677 10.114836 5.830895 3.487651 8.887948 39 H 6.602859 8.569273 4.888456 3.488736 7.400303 40 H 5.114962 7.127495 2.518691 5.647226 6.153378 41 H 4.190792 4.355295 4.943458 10.692163 4.502751 42 H 7.145184 6.166671 8.262091 14.889835 7.127731 43 H 6.736903 6.118513 7.402434 14.654294 7.015432 44 H 3.255929 3.980721 4.063628 10.958158 4.125173 45 H 2.487250 4.174785 2.738768 9.206219 3.722573 46 H 5.603302 6.850900 2.972077 9.584467 6.587348 47 H 6.615766 7.864101 3.458198 10.498923 7.696942 48 H 6.090130 6.888362 4.163512 11.278458 6.961580 11 12 13 14 15 11 C 0.000000 12 C 2.523989 0.000000 13 C 3.327422 1.549303 0.000000 14 C 4.761728 2.541515 1.563715 0.000000 15 C 5.837845 3.915160 2.562681 1.533174 0.000000 16 C 5.410309 2.950203 2.510906 1.502789 2.477568 17 C 7.163227 4.748343 4.797303 3.914802 4.677536 18 C 6.598146 4.343366 4.247229 3.665189 4.342674 19 C 10.262085 8.935949 8.900610 8.906854 9.231740 20 C 7.289632 5.320746 5.254855 4.925146 5.466343 21 C 8.249010 6.335191 6.482548 6.134717 6.764092 22 C 9.119816 7.419153 7.547778 7.328704 7.869572 23 C 9.138319 7.635015 7.593139 7.523822 7.900953 24 C 8.277197 6.814763 6.575456 6.577680 6.827083 25 C 7.310391 5.618197 5.324287 5.218785 5.522713 26 C 3.234003 2.502122 1.521386 2.532838 3.012891 27 C 3.575425 3.557132 2.530016 3.628808 3.700159 28 C 4.235798 4.687244 3.798587 4.769967 4.697200 29 C 4.592992 5.043268 4.337529 5.113442 5.127968 30 C 4.325264 4.360349 3.834576 4.402317 4.655541 31 C 3.655294 3.085758 2.547852 3.102165 3.622043 32 H 3.131164 4.448386 5.193840 6.597371 7.589404 33 H 1.081519 2.864770 3.511850 4.831340 5.843526 34 H 4.223759 2.620316 1.929469 2.545695 3.149740 35 H 4.901381 2.734989 2.160858 1.092354 2.159049 36 H 8.087352 5.706884 5.857071 4.953546 5.679212 37 H 8.476963 6.464197 6.762385 6.300548 7.053209 38 H 9.943425 8.268577 8.503826 8.262040 8.856135 39 H 8.543804 7.292526 6.927877 7.052628 7.157191 40 H 6.786110 5.155287 4.621791 4.589162 4.732472 41 H 3.824132 3.797139 2.724871 3.880541 3.861252 42 H 5.421784 6.088602 5.420494 6.165119 6.095387 43 H 5.005626 5.037636 4.679116 5.067455 5.359663 44 H 2.756881 1.090415 2.178307 2.815220 4.227474 45 H 3.304860 1.088587 2.180919 2.735314 4.177610 46 H 5.978023 4.201956 2.770241 2.160561 1.090408 47 H 6.803014 4.710137 3.514572 2.173798 1.091917 48 H 5.826782 4.245007 2.833181 2.172512 1.090911 16 17 18 19 20 16 C 0.000000 17 C 2.433009 0.000000 18 C 2.225521 1.364815 0.000000 19 C 7.735321 6.617181 5.706459 0.000000 20 C 3.592968 2.536448 1.473746 4.233009 0.000000 21 C 4.718008 3.040945 2.504679 3.723731 1.398967 22 C 5.971355 4.414937 3.775066 2.457656 2.419533 23 C 6.315237 5.205088 4.269417 1.437139 2.795893 24 C 5.528809 4.932283 3.760751 2.456655 2.418835 25 C 4.146394 3.750127 2.483344 3.723352 1.398205 26 C 3.853104 6.227328 5.735800 10.263892 6.738269 27 C 4.875351 7.233129 6.550002 10.506440 7.359315 28 C 6.124145 8.520757 7.899296 11.842184 8.737690 29 C 6.560146 8.963690 8.529925 12.882799 9.521599 30 C 5.842162 8.177553 7.926370 12.693540 9.055880 31 C 4.497456 6.814232 6.569627 11.448154 7.722654 32 H 6.695195 7.812318 6.916041 8.697388 6.973098 33 H 5.699784 7.607318 7.166091 11.187934 8.004616 34 H 2.503295 4.224079 3.201526 7.068747 3.781021 35 H 2.122874 4.271181 4.331415 9.797423 5.700064 36 H 3.492853 1.079793 2.203815 6.606672 2.932796 37 H 4.824582 2.762939 2.728220 4.590493 2.157320 38 H 6.862393 5.085845 4.651101 2.674415 3.403890 39 H 6.169544 5.867672 4.629931 2.672997 3.402577 40 H 3.759730 4.008949 2.677110 4.597812 2.146100 41 H 4.907501 7.146346 6.288004 9.750477 6.908160 42 H 7.625598 10.031911 9.607927 13.900776 10.593369 43 H 6.474963 8.722844 8.614712 13.579332 9.820921 44 H 3.376806 5.121292 4.984036 9.865971 6.102410 45 H 2.541921 3.881566 3.497975 8.114863 4.445430 46 H 2.756850 4.797516 4.180182 8.530845 5.065409 47 H 2.690248 4.495577 4.394524 9.401175 5.572523 48 H 3.431559 5.710262 5.396543 10.203825 6.510791 21 22 23 24 25 21 C 0.000000 22 C 1.384740 0.000000 23 C 2.409344 1.399598 0.000000 24 C 2.783872 2.420632 1.397994 0.000000 25 C 2.410031 2.784408 2.408785 1.384837 0.000000 26 C 7.991612 9.030504 8.997080 7.904199 6.698632 27 C 8.668186 9.571828 9.340482 8.138457 7.061080 28 C 10.048536 10.953223 10.699987 9.477921 8.423642 29 C 10.796851 11.802670 11.676513 10.508003 9.370581 30 C 10.267765 11.374992 11.410920 10.334511 9.106703 31 C 8.911633 10.042545 10.137115 9.110155 7.850664 32 H 7.684472 8.120654 7.897385 7.195689 6.703382 33 H 9.003273 9.955198 10.016924 9.125849 8.080452 34 H 5.084252 5.965063 5.815337 4.715242 3.543663 35 H 6.800204 8.066498 8.390687 7.530244 6.157467 36 H 2.944427 4.260169 5.267068 5.266270 4.267845 37 H 1.084474 2.134942 3.388223 3.868064 3.396418 38 H 2.148391 1.084484 2.153986 3.401791 3.868829 39 H 3.868035 3.401694 2.152121 1.084180 2.147763 40 H 3.389656 3.867596 3.392392 2.143656 1.083220 41 H 8.232823 9.020032 8.657155 7.405417 6.432015 42 H 11.874816 12.869245 12.714748 11.526487 10.411084 43 H 10.986431 12.147040 12.267098 11.236495 9.974827 44 H 7.042544 8.203735 8.536522 7.778329 6.543889 45 H 5.353768 6.463724 6.793218 6.100870 4.911107 46 H 6.428407 7.403786 7.264277 6.094362 4.871222 47 H 6.787332 7.930375 8.057354 7.070559 5.764501 48 H 7.821787 8.913705 8.896538 7.772845 6.498281 26 27 28 29 30 26 C 0.000000 27 C 1.389967 0.000000 28 C 2.398713 1.383011 0.000000 29 C 2.816449 2.425572 1.384050 0.000000 30 C 2.438009 2.785371 2.381055 1.389800 0.000000 31 C 1.390365 2.374671 2.715057 2.387792 1.381544 32 H 5.633372 5.596879 6.431143 7.220189 7.248032 33 H 3.021239 3.429123 3.814494 3.872153 3.503588 34 H 3.196415 3.608729 4.991283 5.871728 5.629770 35 H 2.744165 4.027796 4.975205 5.019331 4.057857 36 H 7.282113 8.308383 9.591274 10.004359 9.174228 37 H 8.281739 9.098217 10.463487 11.097169 10.444003 38 H 10.001520 10.585834 11.968061 12.788491 12.316299 39 H 8.138959 8.190197 9.477503 10.600379 10.567862 40 H 5.894709 6.146342 7.486788 8.480304 8.305367 41 H 2.141454 1.080567 2.144875 3.400068 3.865823 42 H 3.899477 3.398671 2.142267 1.083358 2.165209 43 H 3.403547 3.868394 3.380317 2.166717 1.083698 44 H 2.704841 3.937077 4.857872 4.907687 3.981172 45 H 3.452634 4.475812 5.687706 6.100049 5.393656 46 H 3.330257 3.690482 4.781380 5.477103 5.242211 47 H 4.022215 4.762066 5.681698 5.995687 5.426702 48 H 2.688837 3.229972 3.975303 4.282310 3.886318 31 32 33 34 35 31 C 0.000000 32 H 6.502997 0.000000 33 H 3.049687 4.162701 0.000000 34 H 4.428004 4.833477 4.805275 0.000000 35 H 2.788560 7.101466 4.775598 3.534967 0.000000 36 H 7.813995 8.603205 8.543796 5.258602 5.220395 37 H 9.066985 8.110602 9.176314 5.606644 6.813667 38 H 10.969872 8.842490 10.789305 6.981005 8.938534 39 H 9.418654 7.294968 9.405528 5.008653 8.066544 40 H 7.106225 6.402339 7.503363 2.787946 5.608611 41 H 3.360787 5.216347 3.961298 3.168710 4.520283 42 H 3.383515 8.002805 4.636727 6.924156 6.026956 43 H 2.131378 8.049035 4.069220 6.547502 4.519515 44 H 2.754851 5.158990 2.737238 3.619049 2.562938 45 H 4.074942 4.568765 3.808818 2.537880 3.023262 46 H 4.247824 7.332111 6.133013 2.714867 3.058651 47 H 4.435118 8.540710 6.786322 3.965496 2.529166 48 H 3.089989 7.858291 5.662676 3.806668 2.478031 36 37 38 39 40 36 H 0.000000 37 H 2.348170 0.000000 38 H 4.732408 2.463137 0.000000 39 H 6.274999 4.952203 4.294798 0.000000 40 H 4.727836 4.289712 4.952032 2.476587 0.000000 41 H 8.221123 8.774145 10.054785 7.355383 5.476840 42 H 11.068795 12.180454 13.859597 11.577857 9.500933 43 H 9.670185 11.078280 13.056996 11.522860 9.214458 44 H 6.015891 7.032702 9.001543 8.309247 6.117932 45 H 4.785888 5.425636 7.269329 6.694972 4.625563 46 H 5.809364 6.875868 8.436208 6.307639 3.971979 47 H 5.390031 6.994282 8.873078 7.469903 5.079135 48 H 6.710247 8.112431 9.910224 8.026080 5.644926 41 42 43 44 45 41 H 0.000000 42 H 4.281519 0.000000 43 H 4.948902 2.530841 0.000000 44 H 4.427065 5.904250 4.457104 0.000000 45 H 4.558189 7.155663 6.034740 1.773269 0.000000 46 H 3.542729 6.437395 6.069796 4.749423 4.392237 47 H 4.940080 6.915289 5.997684 4.919340 4.823659 48 H 3.593543 5.181694 4.577099 4.421543 4.742826 46 47 48 46 H 0.000000 47 H 1.775307 0.000000 48 H 1.769490 1.770806 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327449 0.0733159 0.0659710 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.8389554531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.7978468796 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.68D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.007830 0.029135 -0.036720 Rot= 0.999999 -0.001184 0.000108 0.000367 Ang= -0.14 deg. B after Tr= -0.018172 0.025727 -0.027658 Rot= 0.999999 -0.000987 -0.000038 0.000539 Ang= -0.13 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RCAM-B3LYP) = -1794.79803243 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001498907 0.000260372 -0.000050227 2 9 0.000235528 0.000401387 -0.000827428 3 9 -0.000619126 0.000133412 0.000271838 4 8 0.000482024 -0.000143791 -0.000042511 5 7 -0.000640065 -0.003107244 0.003080797 6 7 -0.002584308 -0.000432048 -0.000708438 7 7 0.000008929 0.000271421 -0.000174676 8 7 0.001945771 -0.001303582 0.003661225 9 7 0.001214791 -0.000461238 0.000998483 10 6 0.000070750 0.001602187 -0.002231854 11 6 0.003462899 0.002040842 -0.000595101 12 6 0.000396980 0.001148863 -0.000264493 13 6 -0.001281863 -0.000602158 -0.000818375 14 6 0.000459620 0.000621956 0.000205177 15 6 0.000723568 0.000700809 -0.000161153 16 6 -0.003802059 0.000500985 -0.001323247 17 6 0.000789143 -0.000539453 -0.000641674 18 6 -0.000683772 -0.000168158 0.001008775 19 6 -0.002640318 0.001191746 -0.001976365 20 6 0.000093527 0.000143217 -0.000049922 21 6 0.000930593 -0.000232744 -0.000379356 22 6 0.000882362 -0.000421721 -0.000791798 23 6 -0.000295080 0.000243360 0.000302930 24 6 -0.000362433 0.000132640 0.001031737 25 6 -0.000329436 -0.000344020 0.000398059 26 6 -0.000554892 -0.000159388 0.000807541 27 6 0.000508476 -0.000259530 -0.000034327 28 6 0.000610554 0.000306260 -0.001521890 29 6 -0.000340316 0.000243886 0.000104476 30 6 0.000276186 0.000121495 -0.000520658 31 6 -0.001220857 0.000662052 -0.000729903 32 1 -0.000101004 -0.000021089 -0.000161855 33 1 0.000265297 -0.000153216 0.000701945 34 1 -0.000276979 -0.000662451 0.000561903 35 1 -0.000117654 -0.000940448 0.000388794 36 1 0.000399026 0.000071645 -0.000253227 37 1 0.000008917 -0.000085102 -0.000079915 38 1 0.000043855 -0.000057765 -0.000440641 39 1 -0.000119912 0.000241624 0.000045192 40 1 0.000016413 0.000111450 0.000110079 41 1 0.000389964 -0.000269532 -0.000064823 42 1 0.000166481 -0.000171468 0.000266662 43 1 0.000177072 -0.000157911 0.000203575 44 1 0.000012277 0.000118138 0.000412580 45 1 -0.000292523 -0.000703477 0.000407839 46 1 0.000397057 -0.000105893 0.000210047 47 1 -0.000162029 0.000015104 0.000090373 48 1 -0.000042344 0.000218574 -0.000426166 ------------------------------------------------------------------- Cartesian Forces: Max 0.003802059 RMS 0.000952497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003793911 RMS 0.000722318 Search for a local minimum. Step number 130 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 130 122 ITU= 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99988. Iteration 1 RMS(Cart)= 0.06817024 RMS(Int)= 0.00102829 Iteration 2 RMS(Cart)= 0.00224459 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28937 -0.00129 -0.00625 0.00000 -0.00625 3.28311 R2 3.25521 -0.00025 -0.00285 0.00000 -0.00285 3.25236 R3 2.56964 -0.00052 -0.00165 0.00000 -0.00165 2.56799 R4 2.53599 -0.00068 -0.00162 0.00000 -0.00162 2.53436 R5 2.64690 0.00070 0.00404 0.00000 0.00404 2.65095 R6 1.83829 0.00080 0.00175 0.00000 0.00175 1.84004 R7 2.55961 -0.00245 -0.00547 0.00000 -0.00547 2.55414 R8 2.53818 0.00322 0.00753 0.00000 0.00753 2.54570 R9 2.72633 0.00052 0.00033 0.00000 0.00033 2.72666 R10 2.48610 0.00213 0.00327 0.00000 0.00327 2.48936 R11 2.57057 -0.00129 -0.00230 0.00000 -0.00230 2.56827 R12 2.48887 -0.00138 -0.00341 0.00000 -0.00341 2.48546 R13 2.44749 0.00379 0.00671 0.00000 0.00671 2.45421 R14 2.61076 -0.00044 -0.00155 0.00000 -0.00155 2.60921 R15 2.18441 0.00162 0.00126 0.00000 0.00126 2.18567 R16 2.04221 -0.00017 -0.00040 0.00000 -0.00040 2.04181 R17 2.04377 -0.00074 -0.00172 0.00000 -0.00172 2.04206 R18 2.92776 0.00086 0.00283 0.00000 0.00283 2.93059 R19 2.06058 -0.00005 -0.00001 0.00000 -0.00001 2.06057 R20 2.05713 0.00063 0.00167 0.00000 0.00167 2.05881 R21 2.95499 -0.00037 -0.00442 0.00000 -0.00442 2.95057 R22 2.87500 0.00217 0.00328 0.00000 0.00328 2.87829 R23 2.89728 -0.00049 0.00069 0.00000 0.00069 2.89797 R24 2.83986 0.00174 0.00373 0.00000 0.00373 2.84359 R25 2.06425 -0.00054 -0.00039 0.00000 -0.00039 2.06386 R26 2.06057 0.00042 0.00079 0.00000 0.00079 2.06136 R27 2.06342 0.00014 0.00049 0.00000 0.00049 2.06391 R28 2.06152 0.00047 0.00106 0.00000 0.00106 2.06258 R29 2.57913 -0.00151 -0.00202 0.00000 -0.00202 2.57710 R30 2.04051 -0.00043 -0.00125 0.00000 -0.00125 2.03926 R31 2.78498 -0.00107 -0.00212 0.00000 -0.00212 2.78286 R32 2.71580 -0.00186 -0.00460 0.00000 -0.00460 2.71120 R33 2.64366 -0.00115 -0.00172 0.00000 -0.00172 2.64195 R34 2.64222 -0.00082 -0.00146 0.00000 -0.00146 2.64076 R35 2.61678 -0.00119 -0.00237 0.00000 -0.00237 2.61441 R36 2.04936 -0.00007 -0.00033 0.00000 -0.00033 2.04903 R37 2.64486 -0.00207 -0.00399 0.00000 -0.00399 2.64086 R38 2.04938 -0.00044 -0.00116 0.00000 -0.00116 2.04821 R39 2.64182 -0.00122 -0.00253 0.00000 -0.00253 2.63929 R40 2.61696 -0.00054 -0.00080 0.00000 -0.00080 2.61617 R41 2.04880 -0.00021 -0.00057 0.00000 -0.00057 2.04824 R42 2.04699 -0.00011 -0.00054 0.00000 -0.00054 2.04644 R43 2.62666 0.00162 0.00292 0.00000 0.00292 2.62958 R44 2.62741 0.00222 0.00313 0.00000 0.00313 2.63054 R45 2.61351 0.00102 0.00226 0.00000 0.00226 2.61577 R46 2.04198 0.00041 0.00120 0.00000 0.00120 2.04317 R47 2.61547 -0.00045 -0.00063 0.00000 -0.00063 2.61484 R48 2.62634 -0.00051 -0.00119 0.00000 -0.00119 2.62515 R49 2.04725 -0.00029 -0.00071 0.00000 -0.00071 2.04654 R50 2.61074 0.00028 0.00037 0.00000 0.00037 2.61111 R51 2.04789 -0.00030 -0.00075 0.00000 -0.00075 2.04715 A1 1.55785 0.00065 0.00199 0.00000 0.00199 1.55983 A2 1.87438 0.00000 -0.00308 0.00000 -0.00308 1.87129 A3 1.91457 -0.00124 -0.00318 0.00000 -0.00318 1.91139 A4 2.09907 0.00056 0.00341 0.00000 0.00341 2.10248 A5 2.26688 0.00068 -0.00073 0.00000 -0.00073 2.26616 A6 1.78645 -0.00007 0.00091 0.00000 0.00091 1.78736 A7 1.78975 -0.00124 -0.00208 0.00000 -0.00208 1.78766 A8 1.96269 0.00001 -0.00008 0.00000 -0.00008 1.96260 A9 2.00824 0.00114 0.00170 0.00000 0.00170 2.00995 A10 2.12504 -0.00052 -0.00139 0.00000 -0.00139 2.12365 A11 2.14988 -0.00063 -0.00032 0.00000 -0.00032 2.14956 A12 1.92569 0.00141 0.00266 0.00000 0.00266 1.92835 A13 2.14650 -0.00078 -0.00348 0.00000 -0.00348 2.14303 A14 2.21098 -0.00062 0.00082 0.00000 0.00082 2.21180 A15 1.95483 -0.00049 -0.00191 0.00000 -0.00191 1.95291 A16 1.91068 -0.00001 0.00025 0.00000 0.00025 1.91093 A17 1.85003 0.00053 0.00396 0.00000 0.00396 1.85398 A18 1.91988 0.00066 0.00491 0.00000 0.00491 1.92479 A19 1.92535 -0.00058 -0.00729 0.00000 -0.00729 1.91806 A20 1.90132 -0.00012 0.00004 0.00000 0.00004 1.90135 A21 1.92418 -0.00031 -0.00611 0.00000 -0.00611 1.91807 A22 1.93412 -0.00100 -0.00870 0.00000 -0.00870 1.92542 A23 1.86365 0.00027 0.00237 0.00000 0.00237 1.86601 A24 1.91034 0.00094 0.00907 0.00000 0.00907 1.91940 A25 1.90485 -0.00010 0.00152 0.00000 0.00152 1.90637 A26 1.92616 0.00019 0.00167 0.00000 0.00167 1.92782 A27 1.94922 -0.00245 -0.01084 0.00000 -0.01084 1.93838 A28 1.91842 0.00164 0.00987 0.00000 0.00987 1.92829 A29 1.87733 0.00078 0.00790 0.00000 0.00790 1.88523 A30 1.90910 0.00067 0.00141 0.00000 0.00141 1.91050 A31 1.91099 0.00044 -0.00284 0.00000 -0.00284 1.90815 A32 1.89793 -0.00108 -0.00545 0.00000 -0.00545 1.89248 A33 1.91504 -0.00022 -0.00106 0.00000 -0.00106 1.91398 A34 1.93176 -0.00012 -0.00031 0.00000 -0.00031 1.93145 A35 1.93102 -0.00007 -0.00102 0.00000 -0.00102 1.93000 A36 1.90027 0.00017 0.00123 0.00000 0.00123 1.90149 A37 1.89241 0.00016 0.00117 0.00000 0.00117 1.89358 A38 1.89255 0.00009 0.00007 0.00000 0.00007 1.89263 A39 1.98574 -0.00125 -0.00198 0.00000 -0.00198 1.98376 A40 2.14248 -0.00096 -0.00469 0.00000 -0.00469 2.13780 A41 2.15483 0.00221 0.00665 0.00000 0.00665 2.16148 A42 1.92786 0.00054 0.00075 0.00000 0.00075 1.92862 A43 2.11491 -0.00005 0.00023 0.00000 0.00023 2.11514 A44 2.23985 -0.00047 -0.00067 0.00000 -0.00067 2.23918 A45 1.99058 0.00005 -0.00071 0.00000 -0.00071 1.98988 A46 2.08269 0.00018 0.00033 0.00000 0.00033 2.08302 A47 2.20972 -0.00023 0.00050 0.00000 0.00050 2.21023 A48 2.11770 -0.00065 -0.00233 0.00000 -0.00233 2.11537 A49 2.08866 0.00068 0.00327 0.00000 0.00327 2.09193 A50 2.07681 -0.00004 -0.00093 0.00000 -0.00093 2.07588 A51 2.10705 0.00013 0.00099 0.00000 0.00099 2.10804 A52 2.09580 -0.00012 0.00042 0.00000 0.00042 2.09622 A53 2.08010 -0.00002 -0.00136 0.00000 -0.00136 2.07874 A54 2.09156 0.00001 -0.00014 0.00000 -0.00014 2.09142 A55 2.10220 0.00001 -0.00007 0.00000 -0.00007 2.10213 A56 2.08939 -0.00001 0.00020 0.00000 0.00020 2.08959 A57 2.09566 -0.00042 -0.00164 0.00000 -0.00164 2.09402 A58 2.09620 0.00011 0.00130 0.00000 0.00130 2.09750 A59 2.09132 0.00030 0.00034 0.00000 0.00034 2.09166 A60 2.09263 -0.00004 0.00027 0.00000 0.00027 2.09290 A61 2.08911 0.00008 0.00062 0.00000 0.00062 2.08973 A62 2.10143 -0.00003 -0.00088 0.00000 -0.00088 2.10055 A63 2.10688 -0.00036 -0.00048 0.00000 -0.00048 2.10640 A64 2.08029 0.00016 0.00071 0.00000 0.00071 2.08099 A65 2.09595 0.00020 -0.00017 0.00000 -0.00017 2.09578 A66 2.10526 -0.00086 -0.00018 0.00000 -0.00018 2.10508 A67 2.12985 0.00211 0.00249 0.00000 0.00249 2.13234 A68 2.04762 -0.00125 -0.00232 0.00000 -0.00232 2.04530 A69 2.09042 0.00032 0.00076 0.00000 0.00076 2.09118 A70 2.08835 0.00009 0.00166 0.00000 0.00166 2.09001 A71 2.10435 -0.00041 -0.00241 0.00000 -0.00241 2.10194 A72 2.07163 0.00003 0.00010 0.00000 0.00010 2.07174 A73 2.07410 -0.00016 0.00000 0.00000 0.00000 2.07411 A74 2.13745 0.00013 -0.00011 0.00000 -0.00011 2.13734 A75 2.06426 0.00017 0.00015 0.00000 0.00015 2.06441 A76 2.09464 -0.00031 -0.00207 0.00000 -0.00207 2.09257 A77 2.12429 0.00013 0.00192 0.00000 0.00192 2.12621 A78 2.07682 0.00051 0.00122 0.00000 0.00122 2.07805 A79 2.12636 -0.00015 0.00083 0.00000 0.00083 2.12719 A80 2.08001 -0.00036 -0.00205 0.00000 -0.00205 2.07795 A81 2.07925 0.00094 0.00055 0.00000 0.00055 2.07980 A82 2.05413 -0.00105 -0.00086 0.00000 -0.00086 2.05327 A83 2.14979 0.00011 0.00030 0.00000 0.00030 2.15009 A84 3.14010 0.00002 -0.00060 0.00000 -0.00060 3.13950 A85 3.15242 -0.00045 -0.00789 0.00000 -0.00789 3.14453 D1 0.00475 -0.00032 -0.00563 0.00000 -0.00563 -0.00088 D2 3.12979 -0.00010 -0.00646 0.00000 -0.00646 3.12333 D3 0.00166 0.00033 0.00620 0.00000 0.00620 0.00786 D4 -3.10672 -0.00003 -0.00486 0.00000 -0.00486 -3.11158 D5 1.16270 0.00040 -0.00443 0.00000 -0.00443 1.15827 D6 -0.95498 0.00009 -0.00604 0.00000 -0.00604 -0.96102 D7 -3.05333 0.00027 -0.00455 0.00000 -0.00455 -3.05788 D8 0.01016 -0.00015 -0.00119 0.00000 -0.00119 0.00897 D9 3.08091 -0.00014 -0.00757 0.00000 -0.00757 3.07335 D10 -0.01146 0.00007 0.00035 0.00000 0.00035 -0.01111 D11 3.12670 0.00014 0.00485 0.00000 0.00485 3.13155 D12 -3.07330 0.00008 0.00730 0.00000 0.00730 -3.06600 D13 0.06485 0.00015 0.01180 0.00000 0.01181 0.07666 D14 -1.61044 0.00050 0.01994 0.00000 0.01994 -1.59050 D15 2.53841 0.00000 0.01481 0.00000 0.01481 2.55322 D16 0.49020 -0.00015 0.01247 0.00000 0.01247 0.50267 D17 1.44420 0.00042 0.01206 0.00000 0.01206 1.45626 D18 -0.69014 -0.00008 0.00693 0.00000 0.00693 -0.68321 D19 -2.73835 -0.00023 0.00459 0.00000 0.00459 -2.73376 D20 -0.00593 0.00015 0.00164 0.00000 0.00164 -0.00429 D21 3.12941 0.00008 0.00132 0.00000 0.00132 3.13073 D22 -0.00060 -0.00012 -0.00147 0.00000 -0.00147 -0.00208 D23 -3.13584 -0.00005 -0.00115 0.00000 -0.00115 -3.13699 D24 0.00720 0.00002 0.00061 0.00000 0.00061 0.00781 D25 -3.13080 -0.00005 -0.00411 0.00000 -0.00411 -3.13491 D26 -0.00978 0.00021 0.00342 0.00000 0.00342 -0.00636 D27 -3.13468 0.00003 0.00439 0.00000 0.00439 -3.13030 D28 0.01123 0.00006 0.00155 0.00000 0.00155 0.01277 D29 3.13320 0.00018 0.01010 0.00000 0.01010 -3.13989 D30 0.88422 0.00027 0.00407 0.00000 0.00407 0.88829 D31 3.01600 -0.00057 -0.00482 0.00000 -0.00482 3.01118 D32 -1.15751 0.00018 0.00383 0.00000 0.00383 -1.15368 D33 3.01331 0.00038 0.00654 0.00000 0.00654 3.01985 D34 -1.13810 -0.00045 -0.00235 0.00000 -0.00235 -1.14045 D35 0.97157 0.00029 0.00631 0.00000 0.00631 0.97788 D36 -1.17199 0.00029 0.00506 0.00000 0.00506 -1.16693 D37 0.95979 -0.00055 -0.00383 0.00000 -0.00383 0.95596 D38 3.06946 0.00020 0.00483 0.00000 0.00483 3.07429 D39 -1.02130 -0.00015 0.00387 0.00000 0.00387 -1.01743 D40 1.10096 0.00019 0.00513 0.00000 0.00513 1.10609 D41 -3.11855 0.00027 0.00879 0.00000 0.00879 -3.10976 D42 3.13607 0.00027 0.01119 0.00000 0.01119 -3.13593 D43 -1.02486 0.00061 0.01245 0.00000 0.01245 -1.01241 D44 1.03882 0.00068 0.01611 0.00000 0.01611 1.05493 D45 1.03938 -0.00032 0.00243 0.00000 0.00243 1.04181 D46 -3.12155 0.00002 0.00369 0.00000 0.00369 -3.11786 D47 -1.05787 0.00010 0.00735 0.00000 0.00735 -1.05052 D48 -0.03859 -0.00007 0.00713 0.00000 0.00713 -0.03146 D49 3.13615 -0.00003 0.00749 0.00000 0.00749 -3.13955 D50 2.04116 -0.00034 0.00202 0.00000 0.00202 2.04319 D51 -1.06728 -0.00030 0.00238 0.00000 0.00238 -1.06490 D52 -2.14204 0.00087 0.01526 0.00000 0.01526 -2.12678 D53 1.03270 0.00091 0.01561 0.00000 0.01561 1.04832 D54 0.99041 0.00040 0.00049 0.00000 0.00049 0.99090 D55 3.08796 0.00039 0.00113 0.00000 0.00113 3.08909 D56 -1.09692 0.00038 0.00035 0.00000 0.00035 -1.09657 D57 -1.13723 -0.00051 -0.00575 0.00000 -0.00575 -1.14298 D58 0.96032 -0.00052 -0.00511 0.00000 -0.00511 0.95521 D59 3.05863 -0.00053 -0.00589 0.00000 -0.00589 3.05274 D60 3.06779 0.00013 0.00173 0.00000 0.00173 3.06953 D61 -1.11785 0.00012 0.00238 0.00000 0.00238 -1.11546 D62 0.98046 0.00011 0.00160 0.00000 0.00160 0.98207 D63 2.35528 0.00094 0.03694 0.00000 0.03694 2.39222 D64 -0.80448 0.00114 0.03593 0.00000 0.03593 -0.76854 D65 -1.78185 -0.00060 0.03079 0.00000 0.03079 -1.75106 D66 1.34158 -0.00040 0.02978 0.00000 0.02978 1.37136 D67 0.30437 -0.00031 0.02494 0.00000 0.02494 0.32931 D68 -2.85538 -0.00011 0.02393 0.00000 0.02393 -2.83145 D69 -0.00742 -0.00030 -0.00574 0.00000 -0.00574 -0.01316 D70 -3.12770 -0.00043 -0.01503 0.00000 -0.01503 3.14046 D71 3.09794 0.00011 0.00634 0.00000 0.00634 3.10428 D72 -0.02234 -0.00003 -0.00295 0.00000 -0.00295 -0.02529 D73 2.82805 -0.00001 0.02563 0.00000 0.02563 2.85368 D74 -0.31931 0.00007 0.03043 0.00000 0.03043 -0.28888 D75 -0.33587 0.00013 0.03535 0.00000 0.03535 -0.30051 D76 2.79997 0.00021 0.04015 0.00000 0.04015 2.84011 D77 3.12157 0.00009 0.00654 0.00000 0.00654 3.12811 D78 -0.04311 0.00012 0.00878 0.00000 0.00878 -0.03433 D79 -0.01430 0.00001 0.00178 0.00000 0.00178 -0.01253 D80 3.10421 0.00005 0.00401 0.00000 0.00401 3.10822 D81 -3.12087 -0.00019 -0.01042 0.00000 -0.01042 -3.13129 D82 0.00844 0.00002 -0.00329 0.00000 -0.00329 0.00515 D83 0.01510 -0.00012 -0.00574 0.00000 -0.00574 0.00936 D84 -3.13878 0.00009 0.00139 0.00000 0.00139 -3.13739 D85 0.00377 0.00008 0.00289 0.00000 0.00289 0.00666 D86 3.13654 0.00003 0.00192 0.00000 0.00192 3.13845 D87 -3.11495 0.00005 0.00065 0.00000 0.00065 -3.11430 D88 0.01782 -0.00001 -0.00032 0.00000 -0.00032 0.01750 D89 -3.13525 -0.00014 -0.00682 0.00000 -0.00682 3.14112 D90 0.00618 -0.00007 -0.00368 0.00000 -0.00368 0.00251 D91 0.01510 -0.00008 -0.00585 0.00000 -0.00585 0.00926 D92 -3.12665 -0.00001 -0.00271 0.00000 -0.00271 -3.12936 D93 3.13603 0.00004 0.00292 0.00000 0.00292 3.13895 D94 -0.00092 -0.00002 -0.00014 0.00000 -0.00014 -0.00106 D95 -0.00540 -0.00004 -0.00022 0.00000 -0.00022 -0.00562 D96 3.14084 -0.00009 -0.00329 0.00000 -0.00329 3.13755 D97 -0.00535 0.00013 0.00496 0.00000 0.00496 -0.00039 D98 -3.13454 -0.00008 -0.00223 0.00000 -0.00223 -3.13678 D99 3.13156 0.00019 0.00805 0.00000 0.00805 3.13962 D100 0.00237 -0.00002 0.00086 0.00000 0.00086 0.00323 D101 -3.11324 0.00000 0.00221 0.00000 0.00221 -3.11103 D102 0.01652 0.00005 0.00273 0.00000 0.00273 0.01924 D103 -0.00328 0.00002 0.00195 0.00000 0.00195 -0.00133 D104 3.12648 0.00007 0.00247 0.00000 0.00247 3.12895 D105 -0.02223 0.00006 -0.00201 0.00000 -0.00201 -0.02424 D106 3.11281 -0.00011 -0.00434 0.00000 -0.00434 3.10848 D107 -3.13172 0.00010 -0.00170 0.00000 -0.00170 -3.13342 D108 0.00333 -0.00007 -0.00403 0.00000 -0.00403 -0.00070 D109 3.14088 0.00005 0.00152 0.00000 0.00152 -3.14079 D110 0.00111 0.00004 0.00135 0.00000 0.00135 0.00246 D111 0.01124 -0.00000 0.00096 0.00000 0.00096 0.01220 D112 -3.12854 -0.00001 0.00080 0.00000 0.00080 -3.12774 D113 -3.13854 -0.00006 -0.00287 0.00000 -0.00287 -3.14142 D114 0.00030 -0.00005 -0.00207 0.00000 -0.00207 -0.00177 D115 0.00123 -0.00005 -0.00271 0.00000 -0.00271 -0.00148 D116 3.14007 -0.00004 -0.00191 0.00000 -0.00191 3.13816 D117 -0.00125 0.00001 0.00070 0.00000 0.00070 -0.00055 D118 3.14050 -0.00001 0.00072 0.00000 0.00072 3.14123 D119 -3.14004 -0.00001 -0.00011 0.00000 -0.00011 -3.14016 D120 0.00171 -0.00003 -0.00009 0.00000 -0.00009 0.00162 D121 3.13407 -0.00011 0.00043 0.00000 0.00043 3.13450 D122 -0.00106 0.00006 0.00271 0.00000 0.00271 0.00165 D123 -0.00767 -0.00009 0.00040 0.00000 0.00040 -0.00727 D124 3.14038 0.00008 0.00269 0.00000 0.00269 -3.14012 Item Value Threshold Converged? Maximum Force 0.003794 0.000002 NO RMS Force 0.000722 0.000001 NO Maximum Displacement 0.340390 0.000006 NO RMS Displacement 0.068973 0.000004 NO Predicted change in Energy=-1.194615D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003754 7.876404 6.631040 2 9 0 -2.037012 10.798964 2.859977 3 9 0 2.342061 9.517013 -0.057529 4 8 0 1.068431 8.393998 4.422433 5 7 0 1.132553 11.116122 5.112540 6 7 0 2.111696 10.809747 5.992438 7 7 0 2.806414 12.409980 4.556682 8 7 0 -0.505587 7.375496 6.475056 9 7 0 3.789900 4.382683 12.017861 10 6 0 3.088136 11.611673 5.619887 11 6 0 1.571709 12.064856 4.262953 12 6 0 -0.112502 10.386948 5.120451 13 6 0 -0.073884 9.166362 4.164597 14 6 0 -1.363308 8.304989 4.347126 15 6 0 -1.347243 7.085094 3.417960 16 6 0 -1.492533 7.846427 5.774478 17 6 0 -2.215696 7.206371 8.006584 18 6 0 -0.890202 7.013076 7.750653 19 6 0 3.003251 4.831882 11.298734 20 6 0 0.112396 6.461231 8.677413 21 6 0 -0.129348 6.399457 10.053026 22 6 0 0.812285 5.864705 10.914070 23 6 0 2.024247 5.386542 10.408628 24 6 0 2.280179 5.453578 9.037261 25 6 0 1.330345 5.986994 8.182927 26 6 0 0.038770 9.658094 2.727443 27 6 0 1.154999 9.346330 1.957285 28 6 0 1.257124 9.832098 0.665144 29 6 0 0.283180 10.631360 0.093058 30 6 0 -0.835647 10.950751 0.852013 31 6 0 -0.934578 10.461747 2.140534 32 1 0 4.037378 11.627545 6.135757 33 1 0 0.962373 12.462217 3.463872 34 1 0 0.964559 8.014187 5.312974 35 1 0 -2.224906 8.931458 4.106363 36 1 0 -2.763576 6.975277 8.907111 37 1 0 -1.054946 6.790368 10.460658 38 1 0 0.620344 5.822183 11.979959 39 1 0 3.222308 5.085642 8.647631 40 1 0 1.524170 6.036176 7.118617 41 1 0 1.941971 8.734620 2.376188 42 1 0 0.407214 10.991296 -0.920803 43 1 0 -1.632902 11.572152 0.462411 44 1 0 -0.928007 11.056594 4.845648 45 1 0 -0.261629 10.050326 6.145828 46 1 0 -0.449628 6.493831 3.603943 47 1 0 -2.225856 6.459144 3.588471 48 1 0 -1.344610 7.399019 2.372612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867942 0.000000 3 F 8.718158 5.415858 0.000000 4 O 4.661387 4.227162 4.790966 0.000000 5 N 5.469063 3.901380 5.545239 2.808972 0.000000 6 N 5.931284 5.198480 6.190826 3.064173 1.351594 7 N 7.655998 5.378935 5.465878 4.377981 2.187431 8 N 2.552661 5.209049 7.441092 2.779953 4.304909 9 N 9.347602 12.609060 13.201235 9.010414 10.004207 10 C 7.217048 5.877477 6.097317 3.983283 2.080211 11 C 6.639715 4.073535 5.074595 3.708628 1.347127 12 C 4.116315 2.997205 5.795959 2.419438 1.442886 13 C 4.041221 2.867280 4.877099 1.402822 2.481058 14 C 2.844470 2.980838 5.882155 2.434532 3.836359 15 C 3.700551 3.818370 5.621763 2.925350 5.026945 16 C 1.737350 4.184286 7.176857 2.947269 4.245014 17 C 1.721076 6.279030 9.546839 5.004206 5.905288 18 C 2.542827 6.290217 8.813906 4.101248 5.280736 19 C 8.193936 11.498823 12.302533 7.982212 9.014443 20 C 3.987575 7.568252 9.518846 4.770162 5.951223 21 C 4.706758 8.644929 10.865097 6.092327 6.946059 22 C 6.078934 9.865790 11.664285 6.971677 7.831839 23 C 6.763903 10.137567 11.256208 6.767045 7.853137 24 C 6.291258 9.239595 9.961452 5.604555 6.984618 25 C 4.976207 7.926407 9.021625 4.472536 5.981166 26 C 5.260175 2.372344 3.616783 2.351836 3.001816 27 C 6.426498 3.621316 2.344723 2.644123 3.617775 28 C 7.587603 4.074733 1.341128 4.027525 4.630720 29 C 7.819138 3.614861 2.345941 4.936182 5.113866 30 C 6.895610 2.344832 3.602874 4.786480 4.696088 31 C 5.579437 1.358924 4.057138 3.673512 3.678866 32 H 7.993365 6.950934 6.759086 4.712320 3.121944 33 H 6.840379 3.482443 4.793541 4.180968 2.135190 34 H 4.183753 4.773008 5.744415 0.973709 3.112941 35 H 2.844949 2.253078 6.207903 3.351840 4.130094 36 H 2.459719 7.191405 10.625098 6.067073 6.835583 37 H 4.432077 8.648910 11.384485 6.598524 7.218010 38 H 6.779738 10.723990 12.708942 7.995700 8.686173 39 H 7.114692 9.685011 9.807737 5.782448 7.295933 40 H 4.911849 7.314519 8.017621 3.610600 5.475725 41 H 6.580311 4.508644 2.587507 2.250825 3.716764 42 H 8.852546 4.506165 2.581160 5.977737 6.078069 43 H 7.320503 2.551362 4.504916 5.751490 5.429494 44 H 4.196421 2.288920 6.091371 3.354742 2.078625 45 H 3.532791 3.809102 6.748722 2.735429 2.036504 46 H 4.195042 4.648381 5.508134 2.566138 5.113193 47 H 3.445428 4.404589 6.596192 3.910432 5.940467 48 H 4.595091 3.503794 4.897247 3.318812 5.240267 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344786 6.324202 0.000000 9 N 8.968235 11.003360 7.624358 0.000000 10 C 1.317314 1.359068 5.620619 9.679093 0.000000 11 C 2.204088 1.315250 5.585576 11.138885 2.084753 12 C 2.426144 3.595908 3.325405 9.942545 3.463159 13 C 3.289144 4.355559 2.954960 9.974275 4.253914 14 C 4.588737 5.855035 2.475425 10.038935 5.689414 15 C 5.697827 6.848646 3.184109 10.375527 6.709023 16 C 4.671106 6.386703 1.298710 8.881523 5.931569 17 C 5.980587 8.012550 2.301881 7.754401 7.296139 18 C 5.149507 7.279628 1.380734 6.857943 6.443170 19 C 8.042792 10.145027 6.484581 1.156607 8.844324 20 C 5.487793 7.721772 2.463364 5.385442 6.688090 21 C 6.400102 8.657649 3.727745 4.825811 7.561225 22 C 7.096786 9.339890 4.870742 3.504416 8.138521 23 C 6.994393 9.175278 5.082223 2.591311 7.925665 24 C 6.163431 8.291202 4.244898 3.508568 7.088962 25 C 5.354222 7.522179 2.866253 4.830108 6.426198 26 C 4.035284 4.310318 4.421672 11.323109 4.634797 27 C 4.397648 4.343959 5.201152 11.523700 4.720535 28 C 5.483261 4.918317 6.549589 12.845048 5.573955 29 C 6.178833 5.427166 7.207822 13.912008 6.274921 30 C 5.927114 5.396158 6.671581 13.755412 6.210114 31 C 4.923215 4.860905 5.338263 12.523469 5.441549 32 H 2.097042 2.149641 6.231659 9.335332 1.080478 33 H 3.231910 2.144166 6.090720 12.101426 3.144947 34 H 3.097216 4.825702 1.979821 8.131782 4.188757 35 H 5.088355 6.133276 3.314782 10.929824 6.140254 36 H 6.853229 8.915549 3.342691 7.703658 8.157484 37 H 6.793233 9.019261 4.065611 5.629774 7.990193 38 H 7.934124 10.162825 5.829620 3.481334 8.947554 39 H 6.406941 8.399688 4.884743 3.489235 7.195438 40 H 4.939681 6.988064 2.515524 5.645366 5.981501 41 H 4.172795 4.360056 4.963716 10.738531 4.484720 42 H 7.122578 6.145866 8.282870 14.917284 7.095973 43 H 6.721940 6.096928 7.418535 14.650040 6.992090 44 H 3.258197 3.982594 4.047702 10.873838 4.127586 45 H 2.496581 4.184045 2.706035 9.111413 3.733007 46 H 5.558095 6.819849 3.003956 9.655286 6.540040 47 H 6.597056 7.853255 3.483015 10.561990 7.675527 48 H 6.056587 6.863737 4.187429 11.335444 6.923907 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334504 1.550799 0.000000 14 C 4.770535 2.548941 1.561376 0.000000 15 C 5.833723 3.914754 2.551585 1.533542 0.000000 16 C 5.428575 2.964201 2.519228 1.504764 2.480708 17 C 7.208612 4.782182 4.815577 3.914736 4.671657 18 C 6.614041 4.348080 4.261785 3.671085 4.357327 19 C 10.191537 8.873435 8.896762 8.913707 9.279567 20 C 7.281323 5.302246 5.264783 4.932397 5.493778 21 C 8.277396 6.342765 6.506338 6.140929 6.780668 22 C 9.124470 7.407560 7.565819 7.335732 7.895859 23 C 9.087023 7.585155 7.594545 7.532242 7.944902 24 C 8.185655 6.738284 6.562715 6.588089 6.884517 25 C 7.236356 5.551591 5.312928 5.228980 5.574963 26 C 3.240401 2.506112 1.523123 2.533789 3.003028 27 C 3.588891 3.563013 2.532739 3.624582 3.675320 28 C 4.245987 4.693985 3.802757 4.770295 4.680465 29 C 4.593827 5.048859 4.341790 5.120548 5.127305 30 C 4.321007 4.365819 3.838950 4.415234 4.667881 31 C 3.654599 3.092136 2.552577 3.115198 3.633716 32 H 3.127005 4.448756 5.181251 6.588322 7.550790 33 H 1.080609 2.864673 3.525267 4.844737 5.852340 34 H 4.228368 2.612876 1.929933 2.537005 3.130291 35 H 4.925138 2.758455 2.164594 1.092145 2.157139 36 H 8.140437 5.745128 5.875945 4.952005 5.669994 37 H 8.551672 6.507027 6.800604 6.305905 7.054920 38 H 9.971371 8.272061 8.529089 8.267971 8.875482 39 H 8.405909 7.187893 6.900344 7.063032 7.226899 40 H 6.670987 5.059702 4.591087 4.600675 4.800011 41 H 3.845446 3.805526 2.729191 3.872215 3.824285 42 H 5.420324 6.093610 5.424310 6.172687 6.096015 43 H 4.995639 5.041196 4.682366 5.083113 5.380572 44 H 2.757663 1.090408 2.183193 2.830077 4.241092 45 H 3.311295 1.089473 2.177593 2.737741 4.172819 46 H 5.962921 4.191636 2.756436 2.160423 1.090824 47 H 6.804442 4.716023 3.505986 2.174095 1.092176 48 H 5.817933 4.242220 2.819479 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611646 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228846 0.000000 21 C 4.717835 3.031812 2.501269 3.717829 1.398058 22 C 5.971166 4.407064 3.771529 2.452554 2.418331 23 C 6.316179 5.201799 4.266668 1.434707 2.794143 24 C 5.532164 4.934316 3.760148 2.454302 2.417465 25 C 4.150513 3.753982 2.484056 3.720370 1.397432 26 C 3.861535 6.242026 5.752543 10.273631 6.754813 27 C 4.881608 7.248105 6.571912 10.538450 7.387214 28 C 6.132601 8.535318 7.922268 11.879577 8.767531 29 C 6.571723 8.977684 8.550296 12.907358 9.545171 30 C 5.856534 8.192240 7.943519 12.700853 9.071464 31 C 4.511846 6.830027 6.585494 11.448777 7.735054 32 H 6.708747 7.883382 6.941344 8.596905 6.968235 33 H 5.715854 7.639390 7.176466 11.125298 7.994705 34 H 2.505680 4.245247 3.222521 7.079029 3.802276 35 H 2.120441 4.264708 4.329258 9.791340 5.697324 36 H 3.491109 1.079132 2.201897 6.600780 2.930566 37 H 4.823591 2.746430 2.724127 4.583340 2.156613 38 H 6.860744 5.074132 4.646182 2.668898 3.401941 39 H 6.173060 5.871995 4.629505 2.672213 3.400689 40 H 3.766194 4.018014 2.680111 4.594712 2.145605 41 H 4.912543 7.164014 6.314253 9.796402 6.944140 42 H 7.637148 10.045076 9.628275 13.928204 10.617634 43 H 6.489899 8.735802 8.628745 13.577593 9.831269 44 H 3.389186 5.145277 4.979008 9.790002 6.073073 45 H 2.551509 3.920316 3.492199 8.027705 4.407995 46 H 2.761954 4.796869 4.202252 8.596176 5.104609 47 H 2.690900 4.480867 4.406197 9.457256 5.600425 48 H 3.434349 5.704169 5.410986 10.255230 6.538565 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780699 2.417882 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019423 9.055882 9.010487 7.906686 6.701302 27 C 8.710604 9.615777 9.373404 8.157549 7.076333 28 C 10.091465 10.999026 10.737175 9.503179 8.444361 29 C 10.829596 11.836184 11.702581 10.525977 9.386834 30 C 10.289401 11.394233 11.422272 10.340481 9.114422 31 C 8.930740 10.057796 10.142668 9.109405 7.852629 32 H 7.748516 8.151308 7.826892 7.044455 6.582913 33 H 9.020303 9.952645 9.971078 9.050983 8.020810 34 H 5.125629 6.001311 5.830364 4.707216 3.532695 35 H 6.794497 8.060669 8.386911 7.530285 6.158575 36 H 2.929820 4.248298 5.263258 5.269911 4.273328 37 H 1.084300 2.132835 3.384504 3.864728 3.394566 38 H 2.146708 1.083868 2.151700 3.398588 3.866358 39 H 3.864562 3.398808 2.151046 1.083880 2.146605 40 H 3.387750 3.865443 3.390615 2.142933 1.082932 41 H 8.287170 9.077887 8.702671 7.433001 6.453041 42 H 11.907888 12.903885 12.743001 11.547179 10.429434 43 H 10.999879 12.156935 12.270442 11.237313 9.979037 44 H 7.031612 8.173743 8.474198 7.697783 6.475988 45 H 5.349070 6.434971 6.719195 5.995938 4.816100 46 H 6.457720 7.444876 7.324608 6.168866 4.938854 47 H 6.796277 7.952865 8.107305 7.141766 5.829109 48 H 7.839946 8.942194 8.942976 7.832074 6.550493 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375724 2.716025 2.388276 1.381738 32 H 5.611079 5.565220 6.393829 7.183356 7.219582 33 H 3.042775 3.466361 3.851919 3.895604 3.512722 34 H 3.200701 3.615456 4.999272 5.878894 5.635984 35 H 2.748390 4.026712 4.977718 5.028596 4.074111 36 H 7.296503 8.323292 9.605075 10.016845 9.187269 37 H 8.320017 9.150090 10.514271 11.136917 10.472962 38 H 10.033021 10.637644 12.021229 12.827325 12.339096 39 H 8.129629 8.196826 9.492676 10.610098 10.565896 40 H 5.882782 6.142699 7.491839 8.486121 8.306149 41 H 2.144379 1.081200 2.145028 3.400279 3.866459 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716110 3.950513 4.873480 4.922897 3.996105 45 H 3.453902 4.477313 5.691408 6.104952 5.400438 46 H 3.319541 3.663750 4.763777 5.475625 5.252263 47 H 4.012877 4.735693 5.661608 5.993376 5.440167 48 H 2.672651 3.195710 3.950233 4.277159 3.896930 31 32 33 34 35 31 C 0.000000 32 H 6.483921 0.000000 33 H 3.058027 4.158281 0.000000 34 H 4.434145 4.814099 4.817069 0.000000 35 H 2.805568 7.113615 4.799771 3.531286 0.000000 36 H 7.828618 8.693502 8.580097 5.281680 5.211909 37 H 9.094942 8.248322 9.230085 5.663460 6.806625 38 H 10.988977 8.918130 10.804202 7.026525 8.930653 39 H 9.408747 7.054811 9.294758 4.979332 8.067562 40 H 7.100171 6.208514 7.413959 2.736063 5.613547 41 H 3.363486 5.185953 4.004704 3.177903 4.516095 42 H 3.384171 7.961027 4.658024 6.930641 6.036836 43 H 2.129966 8.021347 4.066502 6.552395 4.538956 44 H 2.769752 5.161919 2.731047 3.613369 2.597054 45 H 4.082218 4.579212 3.808974 2.518540 3.043967 46 H 4.256889 7.273124 6.134738 2.689274 3.057134 47 H 4.448005 8.510531 6.798325 3.945988 2.525975 48 H 3.098756 7.810729 5.670009 3.788987 2.475719 36 37 38 39 40 36 H 0.000000 37 H 2.316704 0.000000 38 H 4.714121 2.460133 0.000000 39 H 6.282424 4.948541 4.291517 0.000000 40 H 4.739766 4.288342 4.949277 2.474888 0.000000 41 H 8.239564 8.838568 10.122322 7.367856 5.472366 42 H 11.080172 12.219794 13.899454 11.591223 9.509631 43 H 9.681045 11.097947 13.068786 11.517192 9.215163 44 H 6.043338 7.053023 8.983030 8.205636 6.031928 45 H 4.831186 5.465752 7.258937 6.560863 4.499867 46 H 5.806008 6.889766 8.470750 6.395694 4.056878 47 H 5.370611 6.979090 8.883899 7.560695 5.167546 48 H 6.700201 8.116086 9.932199 8.098415 5.710675 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441461 5.919378 4.469390 0.000000 45 H 4.560386 7.160310 6.041322 1.774007 0.000000 46 H 3.499752 6.436979 6.087587 4.752840 4.375520 47 H 4.900837 6.914261 6.022183 4.939782 4.826474 48 H 3.547599 5.178795 4.598589 4.434785 4.737028 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338054 0.0735403 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1357370497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0946304596 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000494 -0.000173 0.000302 Rot= 1.000000 0.000009 -0.000004 0.000013 Ang= 0.00 deg. B after Tr= 0.007364 -0.029215 0.037090 Rot= 0.999999 0.001193 -0.000112 -0.000354 Ang= 0.14 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000064 -0.000000201 -0.000000165 2 9 0.000000187 -0.000000090 -0.000000200 3 9 0.000000290 0.000000365 0.000000234 4 8 0.000000320 0.000000167 -0.000000106 5 7 -0.000000306 -0.000000193 0.000000198 6 7 -0.000000313 0.000000036 0.000000230 7 7 -0.000000361 0.000000139 0.000000348 8 7 0.000000386 -0.000000348 -0.000000059 9 7 0.000000052 0.000000034 0.000000322 10 6 -0.000000320 0.000000553 0.000000152 11 6 0.000000128 0.000000315 0.000000170 12 6 -0.000000209 0.000000183 0.000000005 13 6 -0.000000252 -0.000000035 -0.000000063 14 6 0.000000085 -0.000000177 -0.000000074 15 6 0.000000373 0.000000018 -0.000000257 16 6 -0.000000285 -0.000000003 -0.000000330 17 6 -0.000000049 -0.000000424 -0.000000403 18 6 -0.000000307 -0.000000035 0.000000204 19 6 -0.000000708 0.000000321 -0.000000342 20 6 -0.000000019 -0.000000132 -0.000000061 21 6 -0.000000024 -0.000000215 -0.000000054 22 6 0.000000060 -0.000000256 -0.000000179 23 6 -0.000000113 0.000000020 0.000000088 24 6 -0.000000070 0.000000085 0.000000417 25 6 0.000000031 -0.000000088 0.000000165 26 6 0.000000030 0.000000061 0.000000126 27 6 0.000000295 0.000000157 0.000000084 28 6 0.000000447 0.000000125 -0.000000111 29 6 0.000000151 0.000000275 0.000000068 30 6 0.000000203 0.000000027 -0.000000101 31 6 -0.000000233 -0.000000019 -0.000000001 32 1 -0.000000315 0.000000270 0.000000371 33 1 -0.000000145 0.000000064 0.000000178 34 1 -0.000000038 -0.000000037 0.000000149 35 1 -0.000000002 -0.000000219 -0.000000159 36 1 -0.000000098 -0.000000374 -0.000000352 37 1 -0.000000267 -0.000000268 -0.000000186 38 1 -0.000000273 -0.000000149 -0.000000157 39 1 -0.000000021 0.000000197 0.000000134 40 1 0.000000095 0.000000069 -0.000000051 41 1 0.000000315 0.000000167 0.000000180 42 1 0.000000309 0.000000174 0.000000068 43 1 0.000000139 -0.000000045 -0.000000060 44 1 -0.000000114 -0.000000063 0.000000015 45 1 -0.000000198 -0.000000198 0.000000078 46 1 0.000000372 -0.000000086 -0.000000078 47 1 0.000000343 -0.000000107 -0.000000260 48 1 0.000000367 -0.000000056 -0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000708 RMS 0.000000220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000483 RMS 0.000000084 Search for a local minimum. Step number 131 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 ITU= 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00003 0.00039 0.00278 0.00329 Eigenvalues --- 0.00372 0.00512 0.00525 0.00717 0.00962 Eigenvalues --- 0.01075 0.01477 0.01538 0.01793 0.01861 Eigenvalues --- 0.01944 0.02009 0.02063 0.02075 0.02145 Eigenvalues --- 0.02162 0.02198 0.02219 0.02236 0.02278 Eigenvalues --- 0.02293 0.02325 0.02386 0.02503 0.02533 Eigenvalues --- 0.02686 0.02868 0.03333 0.03546 0.04092 Eigenvalues --- 0.04179 0.04515 0.04860 0.05124 0.05392 Eigenvalues --- 0.05433 0.05562 0.05585 0.06164 0.06587 Eigenvalues --- 0.07546 0.07593 0.07891 0.09145 0.09286 Eigenvalues --- 0.11032 0.11939 0.12441 0.13932 0.14313 Eigenvalues --- 0.14874 0.15151 0.15642 0.15701 0.15760 Eigenvalues --- 0.15898 0.15916 0.15979 0.16049 0.16989 Eigenvalues --- 0.17616 0.18002 0.18619 0.19808 0.20448 Eigenvalues --- 0.21153 0.21450 0.22006 0.22234 0.22436 Eigenvalues --- 0.22677 0.23125 0.23304 0.23536 0.23677 Eigenvalues --- 0.23900 0.24688 0.24953 0.25449 0.26103 Eigenvalues --- 0.27650 0.27823 0.29324 0.30028 0.30872 Eigenvalues --- 0.31578 0.32302 0.33193 0.33406 0.34287 Eigenvalues --- 0.34467 0.34666 0.34797 0.35222 0.35431 Eigenvalues --- 0.35488 0.35563 0.35656 0.35700 0.35937 Eigenvalues --- 0.36053 0.36179 0.36805 0.37008 0.37513 Eigenvalues --- 0.38089 0.38563 0.39101 0.40213 0.40876 Eigenvalues --- 0.41539 0.43069 0.43209 0.44140 0.44275 Eigenvalues --- 0.44914 0.46096 0.47034 0.47620 0.47675 Eigenvalues --- 0.48467 0.49071 0.49823 0.50227 0.51259 Eigenvalues --- 0.52920 0.53826 0.55213 0.56576 0.60855 Eigenvalues --- 0.61666 1.22534 2.99913 Eigenvalue 1 is 6.09D-08 Eigenvector: A85 D114 D101 D116 D52 1 -0.26292 0.21136 0.20079 0.18341 -0.18035 D76 D109 D48 D68 D110 1 0.17065 -0.17055 -0.16621 0.15085 -0.14262 Eigenvalue 2 is 3.21D-05 Eigenvector: D105 D107 D106 D66 D101 1 -0.30410 -0.23267 -0.23136 -0.20924 0.19893 D68 D19 D108 D64 D62 1 -0.16781 -0.16422 -0.15992 -0.15896 -0.14270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 RFO step: Lambda=-4.03037564D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.99994 0.00006 Iteration 1 RMS(Cart)= 0.00003231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 -0.00000 0.00000 -0.00001 -0.00001 3.28311 R2 3.25236 -0.00000 0.00000 0.00001 0.00001 3.25237 R3 2.56799 -0.00000 0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 -0.00000 0.00000 0.00000 0.00000 2.53436 R5 2.65095 0.00000 -0.00000 -0.00001 -0.00001 2.65094 R6 1.84004 0.00000 -0.00000 0.00000 0.00000 1.84005 R7 2.55414 -0.00000 0.00000 0.00001 0.00001 2.55415 R8 2.54570 0.00000 -0.00000 0.00000 0.00000 2.54570 R9 2.72666 0.00000 -0.00000 0.00000 0.00000 2.72666 R10 2.48936 0.00000 -0.00000 0.00000 0.00000 2.48937 R11 2.56827 -0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 -0.00000 0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 0.00000 -0.00000 0.00001 0.00001 2.45422 R14 2.60921 0.00000 0.00000 -0.00001 -0.00001 2.60920 R15 2.18567 0.00000 -0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 0.00000 -0.00001 -0.00001 2.04205 R18 2.93059 0.00000 -0.00000 0.00001 0.00001 2.93060 R19 2.06057 -0.00000 0.00000 -0.00001 -0.00001 2.06057 R20 2.05881 0.00000 -0.00000 0.00000 0.00000 2.05881 R21 2.95057 -0.00000 0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 0.00000 -0.00000 -0.00000 -0.00000 2.87828 R23 2.89797 -0.00000 -0.00000 0.00001 0.00001 2.89798 R24 2.84359 0.00000 -0.00000 0.00000 0.00000 2.84359 R25 2.06386 0.00000 0.00000 -0.00001 -0.00001 2.06385 R26 2.06136 0.00000 -0.00000 0.00000 0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 0.00000 0.00000 2.06391 R28 2.06258 0.00000 -0.00000 0.00000 0.00000 2.06258 R29 2.57710 -0.00000 0.00000 0.00000 0.00000 2.57711 R30 2.03926 -0.00000 0.00000 0.00000 0.00000 2.03927 R31 2.78286 0.00000 0.00000 0.00000 0.00000 2.78286 R32 2.71120 -0.00000 0.00000 0.00000 0.00000 2.71121 R33 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R34 2.64076 -0.00000 0.00000 0.00001 0.00001 2.64077 R35 2.61441 -0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64086 -0.00000 0.00000 -0.00001 -0.00001 2.64086 R38 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 0.00000 0.00000 0.00000 2.63930 R40 2.61617 -0.00000 0.00000 0.00000 0.00000 2.61617 R41 2.04824 -0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 0.00000 0.00000 0.00000 0.00000 2.04645 R43 2.62958 0.00000 -0.00000 0.00000 0.00000 2.62958 R44 2.63054 0.00000 -0.00000 0.00000 0.00000 2.63054 R45 2.61577 0.00000 -0.00000 0.00000 0.00000 2.61578 R46 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R47 2.61484 0.00000 0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 -0.00000 0.00000 0.00000 0.00000 2.62515 R49 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 0.00000 -0.00000 -0.00000 -0.00000 2.61111 R51 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04714 A1 1.55983 0.00000 -0.00000 0.00000 0.00000 1.55984 A2 1.87129 -0.00000 0.00000 -0.00002 -0.00002 1.87127 A3 1.91139 -0.00000 0.00000 0.00000 0.00000 1.91140 A4 2.10248 0.00000 -0.00000 -0.00001 -0.00001 2.10247 A5 2.26616 0.00000 0.00000 0.00001 0.00001 2.26616 A6 1.78736 -0.00000 -0.00000 -0.00000 -0.00000 1.78736 A7 1.78766 -0.00000 0.00000 0.00001 0.00001 1.78767 A8 1.96260 -0.00000 0.00000 0.00000 0.00000 1.96260 A9 2.00995 0.00000 -0.00000 -0.00000 -0.00000 2.00994 A10 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 -0.00000 0.00000 0.00001 0.00001 2.14957 A12 1.92835 0.00000 -0.00000 -0.00001 -0.00001 1.92835 A13 2.14303 -0.00000 0.00000 -0.00001 -0.00001 2.14302 A14 2.21180 -0.00000 -0.00000 0.00001 0.00001 2.21182 A15 1.95291 -0.00000 0.00000 -0.00000 -0.00000 1.95291 A16 1.91093 -0.00000 -0.00000 0.00000 0.00000 1.91093 A17 1.85398 0.00000 -0.00000 -0.00000 -0.00000 1.85398 A18 1.92479 0.00000 -0.00000 0.00001 0.00000 1.92480 A19 1.91806 -0.00000 0.00000 0.00000 0.00000 1.91806 A20 1.90135 0.00000 -0.00000 -0.00001 -0.00001 1.90135 A21 1.91807 -0.00000 0.00000 0.00001 0.00001 1.91808 A22 1.92542 -0.00000 0.00000 -0.00000 -0.00000 1.92542 A23 1.86601 -0.00000 -0.00000 -0.00000 -0.00000 1.86601 A24 1.91940 0.00000 -0.00000 0.00001 0.00001 1.91941 A25 1.90637 0.00000 -0.00000 -0.00001 -0.00001 1.90636 A26 1.92782 -0.00000 -0.00000 -0.00000 -0.00000 1.92782 A27 1.93838 -0.00000 0.00000 0.00000 0.00000 1.93839 A28 1.92829 0.00000 -0.00000 0.00000 0.00000 1.92829 A29 1.88523 0.00000 -0.00000 0.00000 0.00000 1.88523 A30 1.91050 0.00000 -0.00000 -0.00001 -0.00001 1.91049 A31 1.90815 0.00000 0.00000 0.00001 0.00001 1.90816 A32 1.89248 -0.00000 0.00000 -0.00001 -0.00001 1.89247 A33 1.91398 0.00000 0.00000 -0.00000 -0.00000 1.91398 A34 1.93145 -0.00000 0.00000 0.00000 0.00000 1.93145 A35 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A36 1.90149 0.00000 -0.00000 0.00000 0.00000 1.90150 A37 1.89358 0.00000 -0.00000 -0.00001 -0.00001 1.89357 A38 1.89263 0.00000 -0.00000 0.00001 0.00001 1.89263 A39 1.98376 -0.00000 0.00000 -0.00000 0.00000 1.98376 A40 2.13780 -0.00000 0.00000 0.00001 0.00001 2.13781 A41 2.16148 0.00000 -0.00000 -0.00001 -0.00001 2.16147 A42 1.92862 0.00000 -0.00000 -0.00000 -0.00000 1.92862 A43 2.11514 -0.00000 -0.00000 0.00002 0.00002 2.11515 A44 2.23918 -0.00000 0.00000 -0.00001 -0.00001 2.23917 A45 1.98988 -0.00000 0.00000 -0.00000 -0.00000 1.98987 A46 2.08302 -0.00000 -0.00000 -0.00000 -0.00000 2.08302 A47 2.21023 0.00000 -0.00000 0.00000 0.00000 2.21023 A48 2.11537 -0.00000 0.00000 -0.00000 -0.00000 2.11537 A49 2.09193 0.00000 -0.00000 -0.00000 -0.00000 2.09193 A50 2.07588 -0.00000 0.00000 0.00000 0.00000 2.07589 A51 2.10804 0.00000 -0.00000 -0.00000 -0.00000 2.10804 A52 2.09622 -0.00000 -0.00000 -0.00001 -0.00001 2.09621 A53 2.07874 0.00000 0.00000 0.00001 0.00001 2.07875 A54 2.09142 0.00000 0.00000 0.00000 0.00000 2.09142 A55 2.10213 -0.00000 0.00000 0.00000 0.00000 2.10213 A56 2.08959 -0.00000 -0.00000 -0.00000 -0.00000 2.08959 A57 2.09402 -0.00000 0.00000 -0.00001 -0.00000 2.09401 A58 2.09750 -0.00000 -0.00000 -0.00000 -0.00000 2.09750 A59 2.09166 0.00000 -0.00000 0.00001 0.00001 2.09166 A60 2.09290 0.00000 -0.00000 -0.00000 -0.00000 2.09290 A61 2.08973 0.00000 -0.00000 0.00000 0.00000 2.08973 A62 2.10055 -0.00000 0.00000 0.00000 0.00000 2.10056 A63 2.10640 -0.00000 0.00000 -0.00000 -0.00000 2.10640 A64 2.08099 0.00000 -0.00000 -0.00000 -0.00000 2.08099 A65 2.09578 0.00000 0.00000 0.00000 0.00000 2.09578 A66 2.10508 -0.00000 0.00000 0.00000 0.00000 2.10509 A67 2.13234 0.00000 -0.00000 -0.00000 -0.00001 2.13234 A68 2.04530 -0.00000 0.00000 0.00000 0.00000 2.04530 A69 2.09118 0.00000 -0.00000 0.00000 0.00000 2.09118 A70 2.09001 -0.00000 -0.00000 -0.00000 -0.00000 2.09001 A71 2.10194 -0.00000 0.00000 0.00000 0.00000 2.10194 A72 2.07174 0.00000 -0.00000 0.00000 0.00000 2.07174 A73 2.07411 0.00000 -0.00000 0.00000 0.00000 2.07411 A74 2.13734 -0.00000 0.00000 -0.00000 -0.00000 2.13734 A75 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 A76 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A77 2.12621 0.00000 -0.00000 0.00000 0.00000 2.12621 A78 2.07805 0.00000 -0.00000 0.00000 0.00000 2.07805 A79 2.12719 -0.00000 -0.00000 0.00000 0.00000 2.12719 A80 2.07795 -0.00000 0.00000 -0.00001 -0.00001 2.07795 A81 2.07980 0.00000 -0.00000 0.00000 0.00000 2.07980 A82 2.05327 -0.00000 0.00000 0.00000 0.00000 2.05327 A83 2.15009 -0.00000 -0.00000 -0.00000 -0.00000 2.15009 A84 3.13950 0.00000 0.00000 0.00003 0.00003 3.13953 A85 3.14453 -0.00000 0.00000 0.00000 0.00000 3.14453 D1 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D2 3.12333 -0.00000 0.00000 -0.00001 -0.00001 3.12332 D3 0.00786 0.00000 -0.00000 0.00001 0.00001 0.00786 D4 -3.11158 0.00000 0.00000 -0.00001 -0.00001 -3.11159 D5 1.15827 0.00000 0.00000 0.00005 0.00005 1.15832 D6 -0.96102 0.00000 0.00000 0.00004 0.00004 -0.96098 D7 -3.05788 0.00000 0.00000 0.00004 0.00004 -3.05784 D8 0.00897 0.00000 0.00000 -0.00000 -0.00000 0.00897 D9 3.07335 0.00000 0.00000 -0.00000 -0.00000 3.07334 D10 -0.01111 -0.00000 -0.00000 0.00000 0.00000 -0.01111 D11 3.13155 -0.00000 -0.00000 0.00002 0.00002 3.13157 D12 -3.06600 -0.00000 -0.00000 0.00001 0.00001 -3.06600 D13 0.07666 -0.00000 -0.00000 0.00002 0.00002 0.07668 D14 -1.59050 -0.00000 -0.00000 0.00001 0.00001 -1.59049 D15 2.55322 -0.00000 -0.00000 0.00001 0.00001 2.55322 D16 0.50267 -0.00000 -0.00000 0.00001 0.00001 0.50268 D17 1.45626 0.00000 -0.00000 0.00001 0.00000 1.45626 D18 -0.68321 -0.00000 -0.00000 -0.00000 -0.00000 -0.68321 D19 -2.73376 -0.00000 -0.00000 0.00001 0.00001 -2.73375 D20 -0.00429 -0.00000 -0.00000 -0.00000 -0.00000 -0.00429 D21 3.13073 0.00000 -0.00000 -0.00000 -0.00000 3.13073 D22 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00207 D23 -3.13699 -0.00000 0.00000 0.00000 0.00000 -3.13699 D24 0.00781 -0.00000 -0.00000 -0.00000 -0.00000 0.00781 D25 -3.13491 -0.00000 0.00000 -0.00002 -0.00002 -3.13493 D26 -0.00636 0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D27 -3.13030 0.00000 -0.00000 0.00000 0.00000 -3.13029 D28 0.01277 0.00000 -0.00000 0.00001 0.00001 0.01278 D29 -3.13989 0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D30 0.88829 -0.00000 -0.00000 -0.00001 -0.00001 0.88829 D31 3.01118 -0.00000 0.00000 0.00000 0.00000 3.01118 D32 -1.15368 0.00000 -0.00000 -0.00000 -0.00000 -1.15368 D33 3.01985 -0.00000 -0.00000 -0.00000 -0.00001 3.01984 D34 -1.14045 -0.00000 0.00000 0.00000 0.00000 -1.14045 D35 0.97788 0.00000 -0.00000 0.00000 -0.00000 0.97788 D36 -1.16693 -0.00000 -0.00000 -0.00001 -0.00001 -1.16693 D37 0.95596 -0.00000 0.00000 0.00000 0.00000 0.95596 D38 3.07429 0.00000 -0.00000 -0.00000 -0.00000 3.07429 D39 -1.01743 -0.00000 -0.00000 0.00002 0.00002 -1.01741 D40 1.10609 0.00000 -0.00000 0.00001 0.00001 1.10610 D41 -3.10976 0.00000 -0.00000 0.00000 0.00000 -3.10976 D42 -3.13593 0.00000 -0.00000 0.00000 0.00000 -3.13593 D43 -1.01241 0.00000 -0.00000 -0.00001 -0.00001 -1.01241 D44 1.05493 0.00000 -0.00000 -0.00002 -0.00002 1.05491 D45 1.04181 -0.00000 -0.00000 0.00001 0.00001 1.04182 D46 -3.11786 -0.00000 -0.00000 0.00000 0.00000 -3.11785 D47 -1.05052 -0.00000 -0.00000 -0.00001 -0.00001 -1.05053 D48 -0.03146 0.00000 -0.00000 -0.00002 -0.00002 -0.03148 D49 -3.13955 -0.00000 -0.00000 -0.00002 -0.00002 -3.13957 D50 2.04319 -0.00000 -0.00000 -0.00001 -0.00001 2.04317 D51 -1.06490 -0.00000 -0.00000 -0.00002 -0.00002 -1.06492 D52 -2.12678 0.00000 -0.00000 -0.00001 -0.00001 -2.12680 D53 1.04832 0.00000 -0.00000 -0.00001 -0.00001 1.04830 D54 0.99090 0.00000 -0.00000 0.00005 0.00005 0.99095 D55 3.08909 0.00000 -0.00000 0.00006 0.00006 3.08915 D56 -1.09657 0.00000 -0.00000 0.00007 0.00007 -1.09650 D57 -1.14298 0.00000 0.00000 0.00005 0.00005 -1.14293 D58 0.95521 -0.00000 0.00000 0.00006 0.00006 0.95527 D59 3.05274 -0.00000 0.00000 0.00007 0.00007 3.05281 D60 3.06953 0.00000 -0.00000 0.00007 0.00007 3.06960 D61 -1.11546 0.00000 -0.00000 0.00007 0.00007 -1.11539 D62 0.98207 0.00000 -0.00000 0.00008 0.00008 0.98214 D63 2.39222 0.00000 -0.00000 0.00001 0.00001 2.39223 D64 -0.76854 0.00000 -0.00000 0.00000 0.00000 -0.76854 D65 -1.75106 -0.00000 -0.00000 0.00001 0.00001 -1.75105 D66 1.37136 -0.00000 -0.00000 0.00000 0.00000 1.37136 D67 0.32931 -0.00000 -0.00000 0.00001 0.00001 0.32933 D68 -2.83145 -0.00000 -0.00000 0.00001 0.00000 -2.83145 D69 -0.01316 -0.00000 0.00000 -0.00001 -0.00001 -0.01317 D70 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D71 3.10428 -0.00000 -0.00000 0.00001 0.00001 3.10429 D72 -0.02529 0.00000 0.00000 0.00002 0.00002 -0.02527 D73 2.85368 0.00000 -0.00000 0.00002 0.00002 2.85370 D74 -0.28888 0.00000 -0.00000 0.00001 0.00001 -0.28887 D75 -0.30051 -0.00000 -0.00000 0.00001 0.00000 -0.30051 D76 2.84011 0.00000 -0.00000 -0.00000 -0.00000 2.84011 D77 3.12811 0.00000 -0.00000 -0.00002 -0.00002 3.12809 D78 -0.03433 0.00000 -0.00000 -0.00000 -0.00001 -0.03433 D79 -0.01253 0.00000 -0.00000 -0.00001 -0.00001 -0.01254 D80 3.10822 0.00000 -0.00000 0.00000 0.00000 3.10822 D81 -3.13129 -0.00000 0.00000 -0.00000 -0.00000 -3.13129 D82 0.00515 -0.00000 0.00000 0.00002 0.00002 0.00517 D83 0.00936 -0.00000 0.00000 -0.00001 -0.00001 0.00935 D84 -3.13739 0.00000 -0.00000 0.00001 0.00001 -3.13738 D85 0.00666 0.00000 -0.00000 0.00002 0.00002 0.00668 D86 3.13845 -0.00000 -0.00000 0.00001 0.00001 3.13847 D87 -3.11430 0.00000 -0.00000 0.00001 0.00001 -3.11429 D88 0.01750 -0.00000 0.00000 0.00000 0.00000 0.01750 D89 3.14112 -0.00000 0.00000 -0.00003 -0.00003 3.14109 D90 0.00251 -0.00000 0.00000 -0.00001 -0.00001 0.00249 D91 0.00926 -0.00000 0.00000 -0.00002 -0.00002 0.00924 D92 -3.12936 0.00000 0.00000 -0.00001 -0.00001 -3.12936 D93 3.13895 0.00000 -0.00000 0.00001 0.00001 3.13896 D94 -0.00106 0.00000 0.00000 0.00001 0.00001 -0.00105 D95 -0.00562 -0.00000 0.00000 -0.00001 -0.00001 -0.00563 D96 3.13755 -0.00000 0.00000 -0.00000 -0.00000 3.13755 D97 -0.00039 0.00000 -0.00000 0.00002 0.00002 -0.00037 D98 -3.13678 -0.00000 0.00000 -0.00001 -0.00001 -3.13678 D99 3.13962 0.00000 -0.00000 0.00001 0.00001 3.13963 D100 0.00323 -0.00000 -0.00000 -0.00001 -0.00001 0.00322 D101 -3.11103 -0.00000 -0.00000 -0.00002 -0.00002 -3.11106 D102 0.01924 -0.00000 -0.00000 -0.00001 -0.00001 0.01923 D103 -0.00133 -0.00000 -0.00000 -0.00002 -0.00002 -0.00135 D104 3.12895 0.00000 -0.00000 -0.00001 -0.00001 3.12894 D105 -0.02424 0.00000 0.00000 0.00005 0.00006 -0.02419 D106 3.10848 0.00000 0.00000 0.00004 0.00004 3.10851 D107 -3.13342 0.00000 0.00000 0.00005 0.00005 -3.13336 D108 -0.00070 -0.00000 0.00000 0.00004 0.00004 -0.00066 D109 -3.14079 -0.00000 -0.00000 -0.00002 -0.00002 -3.14080 D110 0.00246 0.00000 -0.00000 -0.00001 -0.00001 0.00245 D111 0.01220 -0.00000 -0.00000 -0.00003 -0.00003 0.01217 D112 -3.12774 0.00000 -0.00000 -0.00002 -0.00002 -3.12776 D113 -3.14142 0.00000 0.00000 0.00003 0.00003 -3.14139 D114 -0.00177 0.00000 0.00000 0.00003 0.00003 -0.00174 D115 -0.00148 -0.00000 0.00000 0.00002 0.00002 -0.00146 D116 3.13816 -0.00000 0.00000 0.00002 0.00002 3.13818 D117 -0.00055 0.00000 -0.00000 -0.00001 -0.00001 -0.00056 D118 3.14123 -0.00000 -0.00000 -0.00002 -0.00002 3.14120 D119 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 0.00162 -0.00000 0.00000 -0.00002 -0.00002 0.00160 D121 3.13450 -0.00000 -0.00000 -0.00004 -0.00004 3.13446 D122 0.00165 0.00000 -0.00000 -0.00002 -0.00002 0.00163 D123 -0.00727 -0.00000 -0.00000 -0.00002 -0.00002 -0.00729 D124 -3.14012 0.00000 -0.00000 -0.00001 -0.00001 -3.14012 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.620704D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003768 7.876402 6.631037 2 9 0 -2.036993 10.798997 2.859997 3 9 0 2.342078 9.517040 -0.057515 4 8 0 1.068425 8.394004 4.422440 5 7 0 1.132561 11.116142 5.112532 6 7 0 2.111696 10.809751 5.992439 7 7 0 2.806442 12.409965 4.556676 8 7 0 -0.505597 7.375513 6.475062 9 7 0 3.789917 4.382687 12.017830 10 6 0 3.088153 11.611662 5.619887 11 6 0 1.571733 12.064866 4.262941 12 6 0 -0.112500 10.386976 5.120448 13 6 0 -0.073883 9.166373 4.164607 14 6 0 -1.363308 8.305004 4.347129 15 6 0 -1.347238 7.085094 3.417977 16 6 0 -1.492548 7.846443 5.774482 17 6 0 -2.215708 7.206361 8.006582 18 6 0 -0.890209 7.013086 7.750655 19 6 0 3.003247 4.831884 11.298726 20 6 0 0.112395 6.461238 8.677412 21 6 0 -0.129360 6.399435 10.053019 22 6 0 0.812268 5.864665 10.914058 23 6 0 2.024239 5.386533 10.408616 24 6 0 2.280190 5.453601 9.037253 25 6 0 1.330352 5.987017 8.182919 26 6 0 0.038775 9.658101 2.727454 27 6 0 1.155013 9.346350 1.957300 28 6 0 1.257126 9.832095 0.665147 29 6 0 0.283157 10.631315 0.093047 30 6 0 -0.835669 10.950706 0.852005 31 6 0 -0.934582 10.461740 2.140541 32 1 0 4.037393 11.627520 6.135764 33 1 0 0.962397 12.462238 3.463871 34 1 0 0.964514 8.014172 5.312969 35 1 0 -2.224902 8.931472 4.106369 36 1 0 -2.763574 6.975258 8.907116 37 1 0 -1.054969 6.790333 10.460641 38 1 0 0.620316 5.822108 11.979943 39 1 0 3.222332 5.085687 8.647628 40 1 0 1.524187 6.036233 7.118610 41 1 0 1.941997 8.734658 2.376212 42 1 0 0.407173 10.991221 -0.920826 43 1 0 -1.632933 11.572092 0.462401 44 1 0 -0.927999 11.056622 4.845640 45 1 0 -0.261634 10.050370 6.145831 46 1 0 -0.449651 6.493802 3.604019 47 1 0 -2.225883 6.459176 3.588446 48 1 0 -1.344526 7.399005 2.372624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867952 0.000000 3 F 8.718170 5.415861 0.000000 4 O 4.661391 4.227154 4.790971 0.000000 5 N 5.469094 3.901354 5.545219 2.808981 0.000000 6 N 5.931300 5.198454 6.190810 3.064171 1.351598 7 N 7.656023 5.378921 5.465840 4.377974 2.187425 8 N 2.552660 5.209041 7.441099 2.779951 4.304922 9 N 9.347606 12.609037 13.201204 9.010391 10.004204 10 C 7.217069 5.877460 6.097292 3.983278 2.080213 11 C 6.639752 4.073522 5.074564 3.708636 1.347128 12 C 4.116344 2.997177 5.795952 2.419449 1.442888 13 C 4.041228 2.867275 4.877106 1.402818 2.481062 14 C 2.844476 2.980841 5.882161 2.434526 3.836366 15 C 3.700542 3.818400 5.621785 2.925341 5.026954 16 C 1.737345 4.184282 7.176869 2.947274 4.245034 17 C 1.721080 6.279037 9.546849 5.004208 5.905322 18 C 2.542831 6.290213 8.813909 4.101244 5.280754 19 C 8.193940 11.498809 12.302522 7.982203 9.014454 20 C 3.987582 7.568245 9.518843 4.770154 5.951239 21 C 4.706762 8.644927 10.865099 6.092324 6.946091 22 C 6.078937 9.865790 11.664286 6.971677 7.831877 23 C 6.763905 10.137555 11.256199 6.767036 7.853153 24 C 6.291268 9.239578 9.961434 5.604538 6.984616 25 C 4.976214 7.926390 9.021608 4.472516 5.981164 26 C 5.260179 2.372345 3.616788 2.351828 3.001808 27 C 6.426509 3.621318 2.344726 2.644120 3.617756 28 C 7.587608 4.074737 1.341128 4.027525 4.630715 29 C 7.819126 3.614862 2.345940 4.936177 5.113880 30 C 6.895594 2.344830 3.602874 4.786471 4.696104 31 C 5.579431 1.358921 4.057144 3.673503 3.678866 32 H 7.993380 6.950918 6.759062 4.712311 3.121948 33 H 6.840416 3.482438 4.793524 4.180983 2.135185 34 H 4.183724 4.772982 5.744423 0.973710 3.112978 35 H 2.844952 2.253087 6.207909 3.351831 4.130097 36 H 2.459734 7.191422 10.625110 6.067073 6.835617 37 H 4.432068 8.648904 11.384484 6.598518 7.218046 38 H 6.779742 10.723997 12.708949 7.995705 8.686226 39 H 7.114706 9.684992 9.807714 5.782430 7.295919 40 H 4.911855 7.314486 8.017589 3.610560 5.475692 41 H 6.580329 4.508647 2.587511 2.250827 3.716733 42 H 8.852527 4.506164 2.581158 5.977731 6.078092 43 H 7.320477 2.551354 4.504916 5.751476 5.429509 44 H 4.196457 2.288889 6.091359 3.354748 2.078625 45 H 3.532826 3.809074 6.748723 2.735448 2.036506 46 H 4.194989 4.648432 5.508226 2.566152 5.113222 47 H 3.445431 4.404584 6.596199 3.910443 5.940481 48 H 4.595114 3.503853 4.897213 3.318749 5.240244 6 7 8 9 10 6 N 0.000000 7 N 2.259373 0.000000 8 N 4.344783 6.324200 0.000000 9 N 8.968217 11.003328 7.624351 0.000000 10 C 1.317316 1.359068 5.620615 9.679061 0.000000 11 C 2.204095 1.315249 5.585589 11.138874 2.084760 12 C 2.426140 3.595907 3.325419 9.942546 3.463160 13 C 3.289136 4.355557 2.954955 9.974252 4.253910 14 C 4.588732 5.855034 2.475423 10.038921 5.689412 15 C 5.697820 6.848645 3.184096 10.375492 6.709018 16 C 4.671111 6.386712 1.298715 8.881522 5.931576 17 C 5.980604 8.012573 2.301879 7.754404 7.296159 18 C 5.149508 7.279631 1.380731 6.857941 6.443170 19 C 8.042789 10.145013 6.484580 1.156606 8.844310 20 C 5.487792 7.721768 2.463363 5.385437 6.688084 21 C 6.400120 8.657666 3.727742 4.825815 7.561240 22 C 7.096811 9.339913 4.870740 3.504421 8.138542 23 C 6.994396 9.175273 5.082220 2.591311 7.925659 24 C 6.163410 8.291170 4.244900 3.508557 7.088928 25 C 5.354201 7.522149 2.866253 4.830101 6.426167 26 C 4.035273 4.310312 4.421664 11.323080 4.634790 27 C 4.397627 4.343928 5.201153 11.523668 4.720510 28 C 5.483260 4.918311 6.549588 12.845018 5.573954 29 C 6.178852 5.427204 7.207808 13.911979 6.274954 30 C 5.927131 5.396202 6.671561 13.755383 6.210148 31 C 4.923214 4.860920 5.338248 12.523442 5.441559 32 H 2.097045 2.149646 6.231649 9.335285 1.080480 33 H 3.231912 2.144168 6.090735 12.101415 3.144953 34 H 3.097252 4.825730 1.979791 8.131774 4.188791 35 H 5.088347 6.133278 3.314773 10.929808 6.140253 36 H 6.853243 8.915573 3.342686 7.703648 8.157501 37 H 6.793256 9.019288 4.065598 5.629788 7.990217 38 H 7.934167 10.162868 5.829619 3.481341 8.947595 39 H 6.406906 8.399636 4.884752 3.489215 7.195385 40 H 4.939627 6.988000 2.515521 5.645361 5.981436 41 H 4.172758 4.359996 4.963725 10.738494 4.484669 42 H 7.122609 6.145922 8.282852 14.917255 7.096022 43 H 6.721959 6.096980 7.418507 14.650010 6.992130 44 H 3.258196 3.982598 4.047716 10.873842 4.127591 45 H 2.496574 4.184039 2.706062 9.111425 3.733004 46 H 5.558099 6.819874 3.003903 9.655203 6.540051 47 H 6.597066 7.853257 3.483046 10.562015 7.675535 48 H 6.056543 6.863696 4.187404 11.335373 6.923860 11 12 13 14 15 11 C 0.000000 12 C 2.527306 0.000000 13 C 3.334514 1.550805 0.000000 14 C 4.770547 2.548951 1.561374 0.000000 15 C 5.833737 3.914768 2.551590 1.533545 0.000000 16 C 5.428597 2.964220 2.519231 1.504765 2.480702 17 C 7.208649 4.782213 4.815582 3.914741 4.671642 18 C 6.614060 4.348098 4.261781 3.671085 4.357311 19 C 10.191542 8.873446 8.896751 8.913701 9.279541 20 C 7.281337 5.302263 5.264776 4.932395 5.493758 21 C 8.277428 6.342793 6.506336 6.140928 6.780644 22 C 9.124507 7.407591 7.565819 7.335730 7.895830 23 C 9.087035 7.585170 7.594534 7.532235 7.944872 24 C 8.185645 6.738287 6.562698 6.588083 6.884494 25 C 7.236348 5.551593 5.312909 5.228972 5.574938 26 C 3.240401 2.506106 1.523121 2.533783 3.003035 27 C 3.588867 3.563004 2.532742 3.624587 3.675339 28 C 4.245982 4.693983 3.802761 4.770291 4.680470 29 C 4.593856 5.048862 4.341789 5.120526 5.127283 30 C 4.321044 4.365819 3.838945 4.415206 4.667856 31 C 3.654615 3.092128 2.552571 3.115180 3.633712 32 H 3.127014 4.448756 5.181245 6.588315 7.550778 33 H 1.080606 2.864676 3.525285 4.844755 5.852367 34 H 4.228403 2.612895 1.929914 2.536964 3.130236 35 H 4.925150 2.758457 2.164590 1.092141 2.157149 36 H 8.140476 5.745160 5.875952 4.952015 5.669984 37 H 8.551710 6.507054 6.800598 6.305896 7.054886 38 H 9.971426 8.272104 8.529096 8.267973 8.875452 39 H 8.405884 7.187890 6.900326 7.063029 7.226883 40 H 6.670946 5.059680 4.591050 4.600658 4.799987 41 H 3.845404 3.805515 2.729196 3.872229 3.824318 42 H 5.420365 6.093617 5.424308 6.172659 6.095982 43 H 4.995680 5.041192 4.682355 5.083077 5.380539 44 H 2.757672 1.090405 2.183200 2.830090 4.241110 45 H 3.311299 1.089474 2.177602 2.737758 4.172839 46 H 5.962963 4.191662 2.756464 2.160424 1.090825 47 H 6.804453 4.716039 3.505992 2.174101 1.092176 48 H 5.817914 4.242215 2.819454 2.172523 1.091472 16 17 18 19 20 16 C 0.000000 17 C 2.432064 0.000000 18 C 2.227680 1.363746 0.000000 19 C 7.734146 6.611645 5.701355 0.000000 20 C 3.594668 2.534815 1.472626 4.228843 0.000000 21 C 4.717837 3.031811 2.501267 3.717827 1.398056 22 C 5.971169 4.407063 3.771526 2.452549 2.418327 23 C 6.316182 5.201798 4.266666 1.434709 2.794138 24 C 5.532172 4.934324 3.760154 2.454304 2.417468 25 C 4.150518 3.753990 2.484061 3.720372 1.397437 26 C 3.861533 6.242028 5.752536 10.273616 6.754803 27 C 4.881617 7.248112 6.571911 10.538435 7.387207 28 C 6.132604 8.535322 7.922265 11.879565 8.767524 29 C 6.571708 8.977676 8.550283 12.907344 9.545157 30 C 5.856511 8.192228 7.943501 12.700837 9.071447 31 C 4.511832 6.830022 6.585481 11.448761 7.735041 32 H 6.708749 7.883393 6.941335 8.596878 6.968218 33 H 5.715877 7.639426 7.176485 11.125302 7.994719 34 H 2.505651 4.245224 3.222497 7.079032 3.802261 35 H 2.120431 4.264710 4.329253 9.791331 5.697319 36 H 3.491112 1.079133 2.201892 6.600763 2.930559 37 H 4.823581 2.746416 2.724112 4.583342 2.156606 38 H 6.860748 5.074129 4.646180 2.668887 3.401938 39 H 6.173074 5.872008 4.629516 2.672216 3.400696 40 H 3.766196 4.018023 2.680117 4.594720 2.145611 41 H 4.912562 7.164026 6.314257 9.796385 6.944135 42 H 7.637127 10.045062 9.628257 13.928190 10.617618 43 H 6.489867 8.735783 8.628721 13.577574 9.831246 44 H 3.389205 5.145314 4.979029 9.790015 6.073092 45 H 2.551538 3.920356 3.492229 8.027725 4.408023 46 H 2.761917 4.796797 4.202182 8.596104 5.104534 47 H 2.690918 4.480883 4.406226 9.457289 5.600457 48 H 3.434348 5.704170 5.410966 10.255172 6.538530 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406328 1.397482 0.000000 24 C 2.780705 2.417885 1.396656 0.000000 25 C 2.407930 2.782535 2.407444 1.384417 0.000000 26 C 8.019419 9.055878 9.010473 7.906663 6.701278 27 C 8.710602 9.615774 9.373390 8.157526 7.076311 28 C 10.091463 10.999026 10.737163 9.503158 8.444340 29 C 10.829590 11.836181 11.702567 10.525952 9.386807 30 C 10.289393 11.394227 11.422255 10.340456 9.114393 31 C 8.930733 10.057791 10.142653 9.109382 7.852604 32 H 7.748522 8.151320 7.826875 7.044407 6.582870 33 H 9.020332 9.952678 9.971088 9.050976 8.020804 34 H 5.125623 6.001313 5.830363 4.707209 3.532677 35 H 6.794494 8.060665 8.386901 7.530276 6.158563 36 H 2.929803 4.248279 5.263241 5.269908 4.273326 37 H 1.084300 2.132843 3.384506 3.864735 3.394568 38 H 2.146708 1.083867 2.151695 3.398589 3.866360 39 H 3.864570 3.398811 2.151049 1.083881 2.146611 40 H 3.387756 3.865448 3.390620 2.142940 1.082934 41 H 8.287168 9.077883 8.702656 7.432979 6.453021 42 H 11.907881 12.903881 12.742985 11.547153 10.429404 43 H 10.999866 12.156926 12.270421 11.237284 9.979004 44 H 7.031643 8.173777 8.474215 7.697788 6.475992 45 H 5.349106 6.435012 6.719221 5.995955 4.816117 46 H 6.457638 7.444791 7.324528 6.168799 4.938782 47 H 6.796299 7.952885 8.107331 7.141804 5.829144 48 H 7.839913 8.942150 8.942918 7.832013 6.550436 26 27 28 29 30 26 C 0.000000 27 C 1.391515 0.000000 28 C 2.401616 1.384209 0.000000 29 C 2.819036 2.426254 1.383714 0.000000 30 C 2.439834 2.785400 2.380335 1.389172 0.000000 31 C 1.392022 2.375728 2.716031 2.388279 1.381738 32 H 5.611072 5.565196 6.393831 7.183393 7.219620 33 H 3.042790 3.466355 3.851931 3.895651 3.512778 34 H 3.200685 3.615452 4.999271 5.878883 5.635964 35 H 2.748387 4.026717 4.977715 5.028577 4.074085 36 H 7.296508 8.323301 9.605082 10.016843 9.187264 37 H 8.320009 9.150085 10.514266 11.136908 10.472950 38 H 10.033025 10.637647 12.021236 12.827331 12.339101 39 H 8.129604 8.196800 9.492651 10.610070 10.565868 40 H 5.882740 6.142661 7.491801 8.486075 8.306101 41 H 2.144381 1.081201 2.145031 3.400279 3.866458 42 H 3.901649 3.398305 2.140397 1.082982 2.165461 43 H 3.404179 3.867984 3.379517 2.166307 1.083302 44 H 2.716105 3.950504 4.873475 4.922898 3.996106 45 H 3.453900 4.477312 5.691412 6.104956 5.400437 46 H 3.319596 3.663831 4.763849 5.475669 5.252294 47 H 4.012867 4.735701 5.661591 5.993316 5.440096 48 H 2.672628 3.195675 3.950189 4.277108 3.896896 31 32 33 34 35 31 C 0.000000 32 H 6.483933 0.000000 33 H 3.058059 4.158289 0.000000 34 H 4.434123 4.814131 4.817101 0.000000 35 H 2.805552 7.113610 4.799790 3.531246 0.000000 36 H 7.828621 8.693508 8.580136 5.281655 5.211920 37 H 9.094931 8.248339 9.230118 5.663447 6.806613 38 H 10.988981 8.918164 10.804251 7.026533 8.930653 39 H 9.408722 7.054740 9.294738 4.979329 8.067555 40 H 7.100129 6.208437 7.413924 2.736022 5.613525 41 H 3.363489 5.185900 4.004681 3.177910 4.516107 42 H 3.384173 7.961082 4.658082 6.930630 6.036810 43 H 2.129960 8.021391 4.066561 6.552368 4.538921 44 H 2.769745 5.161925 2.731051 3.613378 2.597063 45 H 4.082209 4.579207 3.808972 2.518571 3.043971 46 H 4.256930 7.273125 6.134798 2.689218 3.057140 47 H 4.447966 8.510536 6.798338 3.945963 2.525963 48 H 3.098751 7.810672 5.670012 3.788894 2.475760 36 37 38 39 40 36 H 0.000000 37 H 2.316671 0.000000 38 H 4.714099 2.460146 0.000000 39 H 6.282426 4.948549 4.291517 0.000000 40 H 4.739769 4.288342 4.949281 2.474900 0.000000 41 H 8.239575 8.838563 10.122324 7.367829 5.472331 42 H 11.080164 12.219783 13.899460 11.591193 9.509582 43 H 9.681035 11.097931 13.068788 11.517161 9.215110 44 H 6.043381 7.053055 8.983078 8.205634 6.031908 45 H 4.831223 5.465785 7.258987 6.560875 4.499861 46 H 5.805935 6.889674 8.470661 6.395642 4.056816 47 H 5.370634 6.979095 8.883913 7.560744 5.167587 48 H 6.700213 8.116055 9.932159 8.098352 5.710608 41 42 43 44 45 41 H 0.000000 42 H 4.279978 0.000000 43 H 4.949124 2.532343 0.000000 44 H 4.441449 5.919382 4.469387 0.000000 45 H 4.560385 7.160317 6.041314 1.774002 0.000000 46 H 3.499847 6.437013 6.087606 4.752869 4.375538 47 H 4.900873 6.914184 6.022097 4.939792 4.826506 48 H 3.547564 5.178732 4.598563 4.434801 4.737033 46 47 48 46 H 0.000000 47 H 1.776638 0.000000 48 H 1.771024 1.771523 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338044 0.0735405 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1356403120 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0945336946 Hartrees. 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-44707.chk" B after Tr= -0.000020 0.000011 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000012 -0.000001354 0.000002626 2 9 -0.000002285 -0.000001519 -0.000000136 3 9 -0.000000335 -0.000000529 0.000000179 4 8 -0.000000114 -0.000000667 0.000004076 5 7 -0.000000820 -0.000003646 0.000003639 6 7 -0.000000108 0.000002906 -0.000002934 7 7 0.000002707 0.000002939 -0.000000054 8 7 -0.000002506 0.000002237 -0.000004015 9 7 0.000001820 -0.000001054 0.000003411 10 6 -0.000003567 -0.000000973 -0.000000709 11 6 0.000001356 -0.000003155 0.000005466 12 6 0.000001618 -0.000002616 0.000001686 13 6 -0.000000247 0.000003882 -0.000002517 14 6 -0.000000648 -0.000003096 0.000002211 15 6 0.000001942 0.000001585 -0.000000388 16 6 0.000006177 -0.000001724 0.000001919 17 6 0.000002118 0.000000523 -0.000000389 18 6 -0.000001773 -0.000001056 0.000000235 19 6 -0.000002158 0.000000668 -0.000004951 20 6 0.000001640 -0.000001050 -0.000003628 21 6 -0.000000414 -0.000001315 -0.000000608 22 6 -0.000001776 0.000001425 0.000000429 23 6 0.000002275 -0.000000422 0.000000508 24 6 -0.000001959 0.000000245 -0.000000593 25 6 -0.000000453 0.000001921 0.000001955 26 6 0.000000322 0.000000688 -0.000002199 27 6 -0.000001427 -0.000000615 -0.000000279 28 6 0.000000981 0.000000121 0.000002733 29 6 -0.000001495 0.000000352 0.000000801 30 6 0.000001146 0.000000255 0.000000199 31 6 0.000003565 0.000000284 -0.000001917 32 1 -0.000001325 0.000000651 -0.000000677 33 1 -0.000000466 0.000001021 -0.000002251 34 1 0.000002814 -0.000000578 0.000000504 35 1 -0.000002036 0.000001027 -0.000002516 36 1 -0.000001383 0.000000007 -0.000001714 37 1 0.000000306 -0.000000705 0.000001044 38 1 -0.000000321 0.000000279 0.000000359 39 1 -0.000001169 0.000000730 0.000000474 40 1 -0.000000364 -0.000000711 0.000001748 41 1 -0.000000189 0.000000572 -0.000000051 42 1 0.000000492 0.000001074 -0.000000635 43 1 -0.000000663 0.000000679 -0.000001134 44 1 -0.000001139 0.000000683 -0.000001081 45 1 0.000000288 -0.000000438 -0.000000712 46 1 -0.000000823 0.000000385 -0.000000263 47 1 0.000000895 0.000000343 -0.000000291 48 1 -0.000000515 -0.000000258 0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006177 RMS 0.000001794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004949 RMS 0.000001133 Search for a local minimum. Step number 132 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 DE= 9.37D-10 DEPred=-1.62D-11 R=-5.78D+01 Trust test=-5.78D+01 RLast= 2.75D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00011 0.00237 0.00246 0.00292 Eigenvalues --- 0.00407 0.00452 0.00506 0.00722 0.00867 Eigenvalues --- 0.01070 0.01423 0.01618 0.01763 0.01868 Eigenvalues --- 0.01876 0.01955 0.02089 0.02093 0.02132 Eigenvalues --- 0.02139 0.02180 0.02204 0.02208 0.02253 Eigenvalues --- 0.02269 0.02328 0.02380 0.02426 0.02613 Eigenvalues --- 0.02691 0.02942 0.03539 0.03616 0.03850 Eigenvalues --- 0.04372 0.04641 0.04752 0.04965 0.05273 Eigenvalues --- 0.05454 0.05621 0.05655 0.05882 0.06944 Eigenvalues --- 0.07254 0.08014 0.08235 0.09318 0.10619 Eigenvalues --- 0.11132 0.11654 0.12640 0.13889 0.14512 Eigenvalues --- 0.14807 0.15133 0.15500 0.15613 0.15784 Eigenvalues --- 0.15903 0.15934 0.15987 0.16062 0.16906 Eigenvalues --- 0.17648 0.18072 0.19243 0.19624 0.20256 Eigenvalues --- 0.20672 0.21280 0.21602 0.22242 0.22332 Eigenvalues --- 0.22756 0.22962 0.23209 0.23542 0.23707 Eigenvalues --- 0.23861 0.24569 0.25000 0.25184 0.25954 Eigenvalues --- 0.27216 0.27610 0.27982 0.29993 0.30849 Eigenvalues --- 0.31813 0.31884 0.32812 0.33288 0.34177 Eigenvalues --- 0.34279 0.34580 0.34730 0.34986 0.35429 Eigenvalues --- 0.35479 0.35522 0.35589 0.35669 0.35964 Eigenvalues --- 0.36034 0.36121 0.36715 0.36801 0.37411 Eigenvalues --- 0.37971 0.38277 0.38573 0.39850 0.40873 Eigenvalues --- 0.42220 0.42742 0.43578 0.43641 0.44277 Eigenvalues --- 0.44758 0.46194 0.46541 0.47273 0.47967 Eigenvalues --- 0.48056 0.48332 0.48917 0.49509 0.50995 Eigenvalues --- 0.51656 0.52959 0.53155 0.55678 0.57648 Eigenvalues --- 0.60961 0.63038 1.24979 Eigenvalue 1 is 5.79D-08 Eigenvector: A85 D101 D76 D114 D75 1 -0.24769 0.22363 0.19954 0.17978 0.16507 D61 D116 D62 D58 D109 1 -0.16453 0.15869 -0.15788 -0.15449 -0.14903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 RFO step: Lambda=-1.14425618D-09. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.98491. Iteration 1 RMS(Cart)= 0.00025040 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00001 0.00004 0.00005 3.28316 R2 3.25237 -0.00000 -0.00001 -0.00003 -0.00003 3.25234 R3 2.56799 0.00000 0.00000 -0.00002 -0.00002 2.56797 R4 2.53436 -0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65094 0.00000 0.00001 0.00001 0.00001 2.65095 R6 1.84005 0.00000 -0.00000 -0.00002 -0.00003 1.84002 R7 2.55415 -0.00000 -0.00001 0.00004 0.00004 2.55418 R8 2.54570 0.00000 -0.00000 -0.00001 -0.00001 2.54569 R9 2.72666 -0.00000 -0.00000 0.00003 0.00003 2.72669 R10 2.48937 -0.00000 -0.00000 -0.00004 -0.00004 2.48933 R11 2.56827 -0.00000 -0.00000 0.00007 0.00007 2.56834 R12 2.48546 0.00000 0.00000 -0.00004 -0.00004 2.48542 R13 2.45422 -0.00000 -0.00001 0.00000 -0.00001 2.45421 R14 2.60920 0.00000 0.00001 0.00004 0.00004 2.60925 R15 2.18567 0.00000 0.00000 0.00001 0.00001 2.18568 R16 2.04181 -0.00000 -0.00000 0.00002 0.00001 2.04182 R17 2.04205 0.00000 0.00001 -0.00002 -0.00002 2.04203 R18 2.93060 -0.00000 -0.00001 -0.00003 -0.00004 2.93055 R19 2.06057 0.00000 0.00001 -0.00001 -0.00001 2.06056 R20 2.05881 -0.00000 -0.00000 0.00001 0.00001 2.05882 R21 2.95057 0.00000 0.00000 0.00001 0.00001 2.95058 R22 2.87828 0.00000 0.00000 0.00002 0.00002 2.87831 R23 2.89798 -0.00000 -0.00001 0.00001 0.00000 2.89798 R24 2.84359 -0.00000 -0.00000 0.00000 0.00000 2.84359 R25 2.06385 0.00000 0.00001 0.00002 0.00003 2.06388 R26 2.06136 -0.00000 -0.00000 0.00001 0.00000 2.06137 R27 2.06391 -0.00000 -0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 0.00001 0.00001 2.06259 R29 2.57711 -0.00000 -0.00000 -0.00001 -0.00002 2.57709 R30 2.03927 -0.00000 -0.00000 -0.00002 -0.00002 2.03925 R31 2.78286 -0.00000 -0.00000 0.00002 0.00002 2.78288 R32 2.71121 -0.00000 -0.00000 -0.00002 -0.00002 2.71119 R33 2.64194 0.00000 0.00000 0.00002 0.00003 2.64197 R34 2.64077 -0.00000 -0.00001 -0.00001 -0.00002 2.64075 R35 2.61441 -0.00000 -0.00000 0.00000 -0.00000 2.61441 R36 2.04903 -0.00000 -0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 0.00000 0.00001 -0.00001 -0.00001 2.64085 R38 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R39 2.63930 -0.00000 -0.00000 -0.00003 -0.00003 2.63926 R40 2.61617 -0.00000 -0.00000 -0.00001 -0.00001 2.61616 R41 2.04824 -0.00000 -0.00000 -0.00001 -0.00001 2.04822 R42 2.04645 -0.00000 -0.00000 -0.00002 -0.00002 2.04643 R43 2.62958 -0.00000 -0.00000 0.00002 0.00002 2.62960 R44 2.63054 0.00000 -0.00000 0.00002 0.00001 2.63056 R45 2.61578 -0.00000 -0.00000 0.00003 0.00002 2.61580 R46 2.04317 -0.00000 -0.00000 0.00002 0.00002 2.04320 R47 2.61484 0.00000 0.00000 0.00002 0.00002 2.61486 R48 2.62515 -0.00000 -0.00000 0.00001 0.00000 2.62516 R49 2.04654 0.00000 0.00000 0.00000 0.00001 2.04655 R50 2.61111 0.00000 0.00000 0.00001 0.00001 2.61111 R51 2.04714 0.00000 0.00000 -0.00000 0.00000 2.04714 A1 1.55984 0.00000 -0.00000 -0.00001 -0.00001 1.55983 A2 1.87127 0.00000 0.00002 -0.00001 0.00002 1.87129 A3 1.91140 -0.00000 -0.00000 0.00000 -0.00000 1.91139 A4 2.10247 0.00000 0.00001 -0.00008 -0.00007 2.10240 A5 2.26616 -0.00000 -0.00001 0.00006 0.00006 2.26622 A6 1.78736 0.00000 0.00000 -0.00002 -0.00002 1.78733 A7 1.78767 -0.00000 -0.00001 -0.00003 -0.00003 1.78764 A8 1.96260 -0.00000 -0.00000 -0.00001 -0.00001 1.96259 A9 2.00994 0.00000 0.00000 0.00002 0.00003 2.00997 A10 2.12365 -0.00000 0.00000 0.00002 0.00002 2.12367 A11 2.14957 -0.00000 -0.00001 -0.00004 -0.00005 2.14952 A12 1.92835 0.00000 0.00001 0.00002 0.00003 1.92838 A13 2.14302 -0.00000 0.00001 0.00004 0.00004 2.14307 A14 2.21182 -0.00000 -0.00001 -0.00006 -0.00007 2.21174 A15 1.95291 0.00000 0.00000 0.00001 0.00002 1.95293 A16 1.91093 0.00000 -0.00000 -0.00001 -0.00001 1.91093 A17 1.85398 0.00000 0.00000 -0.00002 -0.00002 1.85396 A18 1.92480 -0.00000 -0.00000 -0.00001 -0.00001 1.92478 A19 1.91806 -0.00000 -0.00000 -0.00006 -0.00007 1.91799 A20 1.90135 0.00000 0.00001 0.00009 0.00009 1.90144 A21 1.91808 -0.00000 -0.00001 -0.00000 -0.00001 1.91807 A22 1.92542 0.00000 0.00000 0.00000 0.00000 1.92542 A23 1.86601 0.00000 0.00000 -0.00002 -0.00002 1.86599 A24 1.91941 -0.00000 -0.00001 0.00001 -0.00000 1.91941 A25 1.90636 0.00000 0.00001 0.00002 0.00003 1.90639 A26 1.92782 -0.00000 0.00000 0.00000 0.00000 1.92782 A27 1.93839 0.00000 -0.00000 -0.00002 -0.00003 1.93836 A28 1.92829 -0.00000 -0.00000 -0.00005 -0.00005 1.92824 A29 1.88523 0.00000 -0.00000 0.00003 0.00003 1.88526 A30 1.91049 0.00000 0.00001 -0.00005 -0.00004 1.91046 A31 1.90816 -0.00000 -0.00001 0.00007 0.00005 1.90822 A32 1.89247 0.00000 0.00001 0.00003 0.00004 1.89251 A33 1.91398 0.00000 0.00000 0.00001 0.00001 1.91399 A34 1.93145 -0.00000 -0.00000 -0.00002 -0.00002 1.93143 A35 1.93000 0.00000 -0.00000 0.00005 0.00005 1.93005 A36 1.90150 -0.00000 -0.00000 -0.00004 -0.00004 1.90146 A37 1.89357 0.00000 0.00001 0.00001 0.00001 1.89358 A38 1.89263 -0.00000 -0.00001 -0.00001 -0.00002 1.89262 A39 1.98376 0.00000 -0.00000 -0.00000 -0.00000 1.98376 A40 2.13781 -0.00000 -0.00001 -0.00001 -0.00003 2.13778 A41 2.16147 0.00000 0.00001 0.00001 0.00002 2.16150 A42 1.92862 -0.00000 0.00000 0.00003 0.00003 1.92864 A43 2.11515 -0.00000 -0.00002 -0.00004 -0.00005 2.11510 A44 2.23917 0.00000 0.00001 0.00001 0.00003 2.23919 A45 1.98987 0.00000 0.00000 -0.00001 -0.00001 1.98987 A46 2.08302 0.00000 0.00000 -0.00002 -0.00002 2.08300 A47 2.21023 -0.00000 -0.00000 0.00003 0.00002 2.21025 A48 2.11537 0.00000 0.00000 0.00002 0.00002 2.11539 A49 2.09193 -0.00000 0.00000 0.00002 0.00002 2.09195 A50 2.07589 -0.00000 -0.00000 -0.00003 -0.00004 2.07585 A51 2.10804 0.00000 0.00000 0.00001 0.00001 2.10805 A52 2.09621 0.00000 0.00001 0.00001 0.00002 2.09623 A53 2.07875 -0.00000 -0.00001 -0.00002 -0.00003 2.07872 A54 2.09142 -0.00000 -0.00000 0.00001 0.00001 2.09143 A55 2.10213 0.00000 -0.00000 -0.00000 -0.00000 2.10213 A56 2.08959 0.00000 0.00000 -0.00000 -0.00000 2.08959 A57 2.09401 0.00000 0.00000 0.00003 0.00003 2.09405 A58 2.09750 -0.00000 0.00000 -0.00002 -0.00001 2.09749 A59 2.09166 -0.00000 -0.00001 -0.00001 -0.00002 2.09165 A60 2.09290 0.00000 0.00000 0.00002 0.00002 2.09292 A61 2.08973 -0.00000 -0.00000 -0.00001 -0.00001 2.08972 A62 2.10056 -0.00000 -0.00000 -0.00001 -0.00001 2.10055 A63 2.10640 0.00000 0.00000 0.00001 0.00002 2.10642 A64 2.08099 -0.00000 0.00000 -0.00001 -0.00001 2.08098 A65 2.09578 -0.00000 -0.00000 -0.00000 -0.00001 2.09578 A66 2.10509 -0.00000 -0.00000 -0.00003 -0.00004 2.10505 A67 2.13234 0.00000 0.00001 0.00001 0.00002 2.13235 A68 2.04530 -0.00000 -0.00000 0.00002 0.00002 2.04532 A69 2.09118 0.00000 -0.00000 -0.00000 -0.00000 2.09118 A70 2.09001 -0.00000 0.00000 -0.00003 -0.00003 2.08998 A71 2.10194 -0.00000 -0.00000 0.00003 0.00003 2.10197 A72 2.07174 -0.00000 -0.00000 0.00002 0.00001 2.07175 A73 2.07411 -0.00000 -0.00000 0.00000 0.00000 2.07411 A74 2.13734 0.00000 0.00000 -0.00002 -0.00002 2.13732 A75 2.06441 -0.00000 -0.00000 0.00001 0.00001 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2.39227 D64 -0.76854 -0.00000 -0.00000 -0.00022 -0.00022 -0.76876 D65 -1.75105 -0.00000 -0.00001 -0.00005 -0.00006 -1.75111 D66 1.37136 -0.00000 -0.00000 -0.00032 -0.00032 1.37104 D67 0.32933 -0.00000 -0.00001 0.00002 0.00001 0.32934 D68 -2.83145 -0.00000 -0.00000 -0.00024 -0.00025 -2.83169 D69 -0.01317 0.00000 0.00001 0.00006 0.00007 -0.01310 D70 3.14046 -0.00000 -0.00000 0.00014 0.00013 3.14060 D71 3.10429 -0.00000 -0.00001 0.00006 0.00006 3.10434 D72 -0.02527 -0.00000 -0.00002 0.00014 0.00012 -0.02515 D73 2.85370 -0.00000 -0.00002 0.00008 0.00006 2.85375 D74 -0.28887 -0.00000 -0.00001 0.00004 0.00003 -0.28884 D75 -0.30051 -0.00000 -0.00000 -0.00000 -0.00001 -0.30052 D76 2.84011 0.00000 0.00000 -0.00004 -0.00003 2.84008 D77 3.12809 0.00000 0.00002 -0.00006 -0.00005 3.12805 D78 -0.03433 0.00000 0.00001 0.00007 0.00007 -0.03426 D79 -0.01254 0.00000 0.00001 -0.00003 -0.00002 -0.01256 D80 3.10822 -0.00000 -0.00000 0.00010 0.00010 3.10832 D81 -3.13129 0.00000 0.00000 -0.00006 -0.00005 -3.13134 D82 0.00517 -0.00000 -0.00002 0.00013 0.00011 0.00528 D83 0.00935 0.00000 0.00001 -0.00009 -0.00008 0.00927 D84 -3.13738 -0.00000 -0.00001 0.00010 0.00009 -3.13729 D85 0.00668 -0.00000 -0.00002 0.00009 0.00007 0.00675 D86 3.13847 -0.00000 -0.00001 0.00010 0.00009 3.13855 D87 -3.11429 -0.00000 -0.00001 -0.00004 -0.00005 -3.11433 D88 0.01750 0.00000 -0.00000 -0.00003 -0.00003 0.01747 D89 3.14109 0.00000 0.00003 0.00002 0.00005 3.14114 D90 0.00249 0.00000 0.00001 -0.00004 -0.00002 0.00247 D91 0.00924 0.00000 0.00002 0.00001 0.00003 0.00926 D92 -3.12936 0.00000 0.00001 -0.00005 -0.00004 -3.12941 D93 3.13896 -0.00000 -0.00001 -0.00014 -0.00014 3.13882 D94 -0.00105 -0.00000 -0.00001 -0.00014 -0.00016 -0.00120 D95 -0.00563 0.00000 0.00001 -0.00008 -0.00007 -0.00570 D96 3.13755 0.00000 0.00000 -0.00009 -0.00009 3.13746 D97 -0.00037 -0.00000 -0.00002 0.00014 0.00013 -0.00024 D98 -3.13678 0.00000 0.00001 -0.00005 -0.00004 -3.13682 D99 3.13963 -0.00000 -0.00001 0.00015 0.00014 3.13977 D100 0.00322 0.00000 0.00001 -0.00004 -0.00003 0.00319 D101 -3.11106 0.00000 0.00002 0.00015 0.00017 -3.11088 D102 0.01923 0.00000 0.00001 0.00004 0.00006 0.01929 D103 -0.00135 0.00000 0.00002 0.00007 0.00009 -0.00126 D104 3.12894 0.00000 0.00001 -0.00004 -0.00003 3.12891 D105 -0.02419 -0.00000 -0.00005 -0.00019 -0.00024 -0.02443 D106 3.10851 -0.00000 -0.00004 -0.00012 -0.00016 3.10835 D107 -3.13336 -0.00000 -0.00005 -0.00010 -0.00015 -3.13352 D108 -0.00066 -0.00000 -0.00004 -0.00004 -0.00007 -0.00074 D109 -3.14080 0.00000 0.00002 -0.00009 -0.00007 -3.14088 D110 0.00245 -0.00000 0.00001 -0.00002 -0.00002 0.00244 D111 0.01217 0.00000 0.00003 0.00002 0.00005 0.01222 D112 -3.12776 0.00000 0.00002 0.00009 0.00010 -3.12765 D113 -3.14139 -0.00000 -0.00003 0.00001 -0.00002 -3.14141 D114 -0.00174 -0.00000 -0.00003 0.00010 0.00007 -0.00167 D115 -0.00146 -0.00000 -0.00002 -0.00006 -0.00008 -0.00154 D116 3.13818 -0.00000 -0.00002 0.00003 0.00001 3.13820 D117 -0.00056 0.00000 0.00001 0.00009 0.00009 -0.00046 D118 3.14120 0.00000 0.00002 0.00009 0.00012 3.14132 D119 -3.14016 -0.00000 0.00000 -0.00000 0.00000 -3.14016 D120 0.00160 0.00000 0.00002 0.00000 0.00002 0.00162 D121 3.13446 0.00000 0.00004 0.00002 0.00006 3.13452 D122 0.00163 0.00000 0.00002 -0.00004 -0.00002 0.00161 D123 -0.00729 0.00000 0.00002 0.00001 0.00004 -0.00726 D124 -3.14012 -0.00000 0.00001 -0.00005 -0.00004 -3.14016 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001083 0.000006 NO RMS Displacement 0.000250 0.000004 NO Predicted change in Energy=-1.019629D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003749 7.876553 6.631197 2 9 0 -2.037076 10.798978 2.859727 3 9 0 2.342264 9.516849 -0.057362 4 8 0 1.068377 8.394229 4.422581 5 7 0 1.132341 11.116437 5.112407 6 7 0 2.111413 10.810166 5.992455 7 7 0 2.806311 12.410069 4.556371 8 7 0 -0.505573 7.375615 6.475148 9 7 0 3.789950 4.382114 12.017569 10 6 0 3.087885 11.611988 5.619831 11 6 0 1.571625 12.064955 4.262653 12 6 0 -0.112681 10.387175 5.120356 13 6 0 -0.073976 9.166506 4.164639 14 6 0 -1.363361 8.305076 4.347217 15 6 0 -1.347121 7.085042 3.418232 16 6 0 -1.492511 7.846641 5.774619 17 6 0 -2.215652 7.206570 8.006727 18 6 0 -0.890179 7.013207 7.750774 19 6 0 3.003241 4.831353 11.298526 20 6 0 0.112424 6.461224 8.677466 21 6 0 -0.129263 6.399346 10.053097 22 6 0 0.812340 5.864402 10.914056 23 6 0 2.024264 5.386236 10.408544 24 6 0 2.280163 5.453429 9.037195 25 6 0 1.330312 5.986908 8.182924 26 6 0 0.038709 9.658076 2.727421 27 6 0 1.154980 9.346194 1.957352 28 6 0 1.257258 9.831948 0.665201 29 6 0 0.283405 10.631283 0.093041 30 6 0 -0.835494 10.950701 0.851883 31 6 0 -0.934572 10.461754 2.140417 32 1 0 4.037100 11.627958 6.135765 33 1 0 0.962452 12.462128 3.463372 34 1 0 0.964432 8.014387 5.313086 35 1 0 -2.225016 8.931461 4.106382 36 1 0 -2.763523 6.975561 8.907270 37 1 0 -1.054843 6.790218 10.460804 38 1 0 0.620394 5.821721 11.979935 39 1 0 3.222295 5.085568 8.647519 40 1 0 1.524148 6.036242 7.118632 41 1 0 1.941896 8.734483 2.376391 42 1 0 0.407523 10.991188 -0.920823 43 1 0 -1.632693 11.572089 0.462146 44 1 0 -0.928211 11.056739 4.845461 45 1 0 -0.261754 10.050578 6.145754 46 1 0 -0.449557 6.493779 3.604493 47 1 0 -2.225761 6.459120 3.588693 48 1 0 -1.344296 7.398760 2.372818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.868163 0.000000 3 F 8.718213 5.415892 0.000000 4 O 4.661350 4.227194 4.790924 0.000000 5 N 5.469078 3.901353 5.545187 2.808980 0.000000 6 N 5.931185 5.198468 6.190819 3.064176 1.351616 7 N 7.656008 5.378904 5.465582 4.377817 2.187426 8 N 2.552680 5.209240 7.441017 2.779914 4.305064 9 N 9.347644 12.609379 13.200956 9.010430 10.004761 10 C 7.216948 5.877447 6.097219 3.983188 2.080193 11 C 6.639786 4.073527 5.074373 3.708512 1.347122 12 C 4.116326 2.997219 5.795945 2.419425 1.442902 13 C 4.041219 2.867320 4.877115 1.402824 2.481068 14 C 2.844480 2.980950 5.882208 2.434539 3.836378 15 C 3.700547 3.818546 5.621832 2.925290 5.026938 16 C 1.737372 4.184428 7.176844 2.947203 4.244990 17 C 1.721062 6.279242 9.546806 5.004146 5.905354 18 C 2.542832 6.290451 8.813847 4.101223 5.280915 19 C 8.193969 11.499159 12.302315 7.982255 9.015022 20 C 3.987594 7.568524 9.518732 4.770158 5.951545 21 C 4.706826 8.645292 10.865019 6.092340 6.946438 22 C 6.078993 9.866175 11.664178 6.971715 7.832330 23 C 6.763944 10.137894 11.256033 6.767089 7.853649 24 C 6.291270 9.239835 9.961235 5.604586 6.985064 25 C 4.976213 7.926648 9.021465 4.472581 5.981583 26 C 5.260213 2.372350 3.616812 2.351828 3.001834 27 C 6.426484 3.621337 2.344747 2.644068 3.617823 28 C 7.587678 4.074767 1.341127 4.027483 4.630675 29 C 7.819297 3.614873 2.345950 4.936143 5.113717 30 C 6.895810 2.344837 3.602888 4.786456 4.695946 31 C 5.579593 1.358912 4.057183 3.673518 3.678785 32 H 7.993250 6.950917 6.758999 4.712251 3.121945 33 H 6.840568 3.482474 4.793132 4.180802 2.135196 34 H 4.183643 4.773046 5.744347 0.973696 3.113067 35 H 2.844986 2.253240 6.208018 3.351871 4.130140 36 H 2.459675 7.191593 10.625056 6.067002 6.835613 37 H 4.432183 8.649352 11.384492 6.598564 7.218399 38 H 6.779804 10.724431 12.708868 7.995754 8.686717 39 H 7.114687 9.685173 9.807429 5.782447 7.296322 40 H 4.911841 7.314659 8.017408 3.610612 5.476023 41 H 6.580184 4.508656 2.587575 2.250712 3.716836 42 H 8.852725 4.506170 2.581174 5.977700 6.077904 43 H 7.320790 2.551396 4.504906 5.751488 5.429361 44 H 4.196462 2.288921 6.091383 3.354721 2.078630 45 H 3.532786 3.809179 6.748661 2.735337 2.036508 46 H 4.194866 4.648616 5.508393 2.566146 5.113235 47 H 3.445463 4.404698 6.596232 3.910418 5.940468 48 H 4.595200 3.504070 4.897223 3.318656 5.240248 6 7 8 9 10 6 N 0.000000 7 N 2.259404 0.000000 8 N 4.344853 6.324240 0.000000 9 N 8.968798 11.003867 7.624368 0.000000 10 C 1.317294 1.359105 5.620620 9.679619 0.000000 11 C 2.204105 1.315227 5.585678 11.139377 2.084744 12 C 2.426123 3.595927 3.325556 9.942979 3.463129 13 C 3.289142 4.355480 2.954998 9.974408 4.253861 14 C 4.588718 5.854987 2.475437 10.038951 5.689359 15 C 5.697774 6.848523 3.183923 10.375157 6.708916 16 C 4.670995 6.386616 1.298712 8.881540 5.931426 17 C 5.980526 8.012581 2.301886 7.754461 7.296059 18 C 5.149577 7.279723 1.380754 6.857973 6.443190 19 C 8.043380 10.145559 6.484598 1.156611 8.844871 20 C 5.488036 7.721995 2.463379 5.385460 6.688264 21 C 6.400373 8.657966 3.727791 4.825827 7.561449 22 C 7.097206 9.340333 4.870786 3.504437 8.138898 23 C 6.994888 9.175716 5.082254 2.591306 7.926099 24 C 6.163891 8.291529 4.244903 3.508533 7.089333 25 C 5.354633 7.522463 2.866266 4.830081 6.426510 26 C 4.035326 4.310237 4.421689 11.323181 4.634791 27 C 4.397731 4.343860 5.201067 11.523590 4.720562 28 C 5.483258 4.918076 6.549551 12.844900 5.573876 29 C 6.178729 5.426827 7.207853 13.911949 6.274735 30 C 5.927014 5.395899 6.671672 13.755494 6.209955 31 C 4.923170 4.860758 5.338369 12.523628 5.441463 32 H 2.097044 2.149658 6.231651 9.335895 1.080487 33 H 3.231926 2.144101 6.090854 12.101886 3.144920 34 H 3.097336 4.825677 1.979730 8.131854 4.188781 35 H 5.088361 6.133306 3.314844 10.929924 6.140250 36 H 6.853127 8.915562 3.342694 7.703761 8.157370 37 H 6.793475 9.019620 4.065690 5.629787 7.990411 38 H 7.934586 10.163359 5.829672 3.481375 8.947996 39 H 6.407375 8.399932 4.884722 3.489171 7.195771 40 H 4.939990 6.988189 2.515503 5.645315 5.981690 41 H 4.172903 4.359984 4.963511 10.738283 4.484778 42 H 7.122459 6.145491 8.282904 14.917193 7.095766 43 H 6.721842 6.096691 7.418691 14.650207 6.991936 44 H 3.258176 3.982679 4.047861 10.874318 4.127588 45 H 2.496477 4.184060 2.706174 9.111860 3.732918 46 H 5.558068 6.819768 3.003570 9.654656 6.539965 47 H 6.597026 7.853149 3.482906 10.561660 7.675442 48 H 6.056516 6.863575 4.187255 11.334983 6.923772 11 12 13 14 15 11 C 0.000000 12 C 2.527348 0.000000 13 C 3.334460 1.550782 0.000000 14 C 4.770533 2.548937 1.561380 0.000000 15 C 5.833666 3.914735 2.551571 1.533545 0.000000 16 C 5.428549 2.964170 2.519190 1.504765 2.480672 17 C 7.208707 4.782245 4.815574 3.914732 4.671552 18 C 6.614198 4.348248 4.261835 3.671107 4.357163 19 C 10.192057 8.873889 8.896918 8.913734 9.279212 20 C 7.281596 5.302528 5.264874 4.932422 5.493538 21 C 8.277764 6.343106 6.506470 6.140999 6.780471 22 C 9.124940 7.407975 7.565980 7.335798 7.895606 23 C 9.087472 7.585569 7.594695 7.532285 7.944598 24 C 8.185998 6.738634 6.562828 6.588099 6.884191 25 C 7.236671 5.551928 5.313048 5.228998 5.574660 26 C 3.240345 2.506120 1.523134 2.533801 3.003040 27 C 3.588826 3.563032 2.532734 3.624558 3.675254 28 C 4.245799 4.693976 3.802771 4.770348 4.680541 29 C 4.593538 5.048798 4.341798 5.120653 5.127508 30 C 4.320780 4.365763 3.838961 4.415353 4.668109 31 C 3.654471 3.092103 2.552600 3.115299 3.633896 32 H 3.126993 4.448739 5.181219 6.588279 7.550689 33 H 1.080596 2.864775 3.525207 4.844757 5.852284 34 H 4.228380 2.612937 1.929922 2.536932 3.130084 35 H 4.925209 2.758478 2.164627 1.092157 2.157201 36 H 8.140510 5.745154 5.875920 4.951984 5.669895 37 H 8.552090 6.507392 6.800774 6.306022 7.054797 38 H 9.971924 8.272521 8.529278 8.268054 8.875238 39 H 8.406165 7.188184 6.900410 7.063007 7.226541 40 H 6.671150 5.059934 4.591146 4.600658 4.799700 41 H 3.845404 3.805525 2.729143 3.872115 3.824098 42 H 5.420012 6.093544 5.424319 6.172801 6.096241 43 H 4.995440 5.041168 4.682401 5.083275 5.380854 44 H 2.757779 1.090401 2.183167 2.830062 4.241091 45 H 3.311354 1.089478 2.177536 2.737709 4.172746 46 H 5.962915 4.191641 2.756500 2.160434 1.090828 47 H 6.804392 4.716006 3.505971 2.174086 1.092174 48 H 5.817856 4.242224 2.819443 2.172562 1.091475 16 17 18 19 20 16 C 0.000000 17 C 2.432062 0.000000 18 C 2.227690 1.363738 0.000000 19 C 7.734164 6.611690 5.701381 0.000000 20 C 3.594679 2.534832 1.472636 4.228860 0.000000 21 C 4.717889 3.031874 2.501302 3.717832 1.398070 22 C 5.971215 4.407121 3.771561 2.452561 2.418348 23 C 6.316214 5.201849 4.266703 1.434698 2.794165 24 C 5.532172 4.934341 3.760167 2.454270 2.417467 25 C 4.150526 3.753996 2.484074 3.720346 1.397426 26 C 3.861521 6.242042 5.752585 10.273731 6.754875 27 C 4.881536 7.248040 6.571852 10.538377 7.387145 28 C 6.132603 8.535321 7.922255 11.879478 8.767486 29 C 6.571791 8.977770 8.550359 12.907346 9.545207 30 C 5.856637 8.192383 7.943648 12.700971 9.071588 31 C 4.511932 6.830152 6.585632 11.448962 7.735209 32 H 6.708604 7.883278 6.941344 8.597488 6.968390 33 H 5.715892 7.639588 7.176684 11.125789 7.995010 34 H 2.505537 4.245139 3.222462 7.079120 3.802274 35 H 2.120475 4.264742 4.329327 9.791449 5.697412 36 H 3.491096 1.079123 2.201890 6.600856 2.930601 37 H 4.823682 2.746511 2.724169 4.583336 2.156627 38 H 6.860803 5.074185 4.646211 2.668915 3.401955 39 H 6.173044 5.872013 4.629512 2.672162 3.400680 40 H 3.766184 4.018020 2.680119 4.594670 2.145586 41 H 4.912369 7.163826 6.314066 9.796192 6.943935 42 H 7.637228 10.045174 9.628341 13.928166 10.617665 43 H 6.490068 8.736034 8.628952 13.577795 9.831473 44 H 3.389173 5.145377 4.979201 9.790495 6.073380 45 H 2.551439 3.920372 3.492367 8.028173 4.408292 46 H 2.761782 4.796543 4.201857 8.595558 5.104110 47 H 2.690938 4.480826 4.406099 9.456934 5.600244 48 H 3.434358 5.704132 5.410848 10.254800 6.538318 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406327 1.397478 0.000000 24 C 2.780674 2.417852 1.396639 0.000000 25 C 2.407906 2.782514 2.407439 1.384411 0.000000 26 C 8.019542 9.056017 9.010588 7.906733 6.701360 27 C 8.710584 9.615759 9.373344 8.157441 7.076248 28 C 10.091471 10.999017 10.737103 9.503054 8.444277 29 C 10.829695 11.836269 11.702594 10.525925 9.386822 30 C 10.289603 11.394434 11.422402 10.340535 9.114501 31 C 8.930967 10.058035 10.142855 9.109522 7.852759 32 H 7.748706 8.151669 7.827339 7.044851 6.583236 33 H 9.020734 9.953150 9.971515 9.051283 8.021095 34 H 5.125644 6.001369 5.830447 4.707296 3.532776 35 H 6.794645 8.060818 8.387028 7.530355 6.158648 36 H 2.929893 4.248371 5.263334 5.269965 4.273360 37 H 1.084299 2.132825 3.384493 3.864703 3.394556 38 H 2.146705 1.083866 2.151689 3.398558 3.866338 39 H 3.864531 3.398773 2.151021 1.083874 2.146593 40 H 3.387727 3.865416 3.390597 2.142922 1.082924 41 H 8.287001 9.077719 8.702473 7.432769 6.452831 42 H 11.907983 12.903959 12.742994 11.547107 10.429409 43 H 11.000177 12.157231 12.270654 11.237433 9.979181 44 H 7.032005 8.174211 8.474645 7.698142 6.476324 45 H 5.349427 6.435405 6.719624 5.996295 4.816446 46 H 6.457244 7.444340 7.324040 6.168302 4.938308 47 H 6.796131 7.952653 8.107044 7.141494 5.828859 48 H 7.839759 8.941928 8.942614 7.831662 6.550129 26 27 28 29 30 26 C 0.000000 27 C 1.391524 0.000000 28 C 2.401633 1.384222 0.000000 29 C 2.819036 2.426262 1.383724 0.000000 30 C 2.439827 2.785407 2.380350 1.389174 0.000000 31 C 1.392030 2.375755 2.716070 2.388296 1.381741 32 H 5.611094 5.565267 6.393766 7.183182 7.219437 33 H 3.042636 3.466152 3.851560 3.895155 3.512392 34 H 3.200678 3.615380 4.999211 5.878844 5.635957 35 H 2.748446 4.026749 4.977834 5.028765 4.074294 36 H 7.296501 8.323216 9.605067 10.016921 9.187399 37 H 8.320197 9.150138 10.514359 11.137108 10.473256 38 H 10.033195 10.637663 12.021261 12.827459 12.339352 39 H 8.129613 8.196650 9.492465 10.609954 10.565859 40 H 5.882767 6.142547 7.491687 8.486033 8.306140 41 H 2.144381 1.081213 2.145071 3.400313 3.866477 42 H 3.901653 3.398321 2.140411 1.082985 2.165460 43 H 3.404188 3.867992 3.379517 2.166284 1.083302 44 H 2.716116 3.950547 4.873496 4.922857 3.996062 45 H 3.453888 4.477277 5.691367 6.104896 5.400415 46 H 3.319704 3.663862 4.764034 5.475990 5.252615 47 H 4.012847 4.735597 5.661643 5.993533 5.440338 48 H 2.672631 3.195542 3.950246 4.277382 3.897231 31 32 33 34 35 31 C 0.000000 32 H 6.483854 0.000000 33 H 3.057843 4.158243 0.000000 34 H 4.434146 4.814145 4.817038 0.000000 35 H 2.805719 7.113620 4.799898 3.531251 0.000000 36 H 7.828722 8.693360 8.580287 5.281568 5.211915 37 H 9.095244 8.248489 9.230606 5.663484 6.806827 38 H 10.989265 8.918553 10.804808 7.026594 8.930827 39 H 9.408788 7.055188 9.294940 4.979394 8.067590 40 H 7.100217 6.208723 7.414070 2.736116 5.613570 41 H 3.363513 5.186036 4.004520 3.177759 4.516063 42 H 3.384186 7.960826 4.657550 6.930593 6.037013 43 H 2.129979 8.021199 4.066239 6.552398 4.539187 44 H 2.769713 5.161927 2.731281 3.613403 2.597065 45 H 4.082214 4.579124 3.809124 2.518521 3.043987 46 H 4.257180 7.273047 6.134727 2.689033 3.057195 47 H 4.448118 8.510458 6.798273 3.945848 2.525960 48 H 3.099003 7.810589 5.669929 3.788719 2.475901 36 37 38 39 40 36 H 0.000000 37 H 2.316767 0.000000 38 H 4.714183 2.460115 0.000000 39 H 6.282481 4.948509 4.291481 0.000000 40 H 4.739796 4.288331 4.949249 2.474870 0.000000 41 H 8.239366 8.838458 10.122185 7.367567 5.472099 42 H 11.080262 12.219987 13.899578 11.591051 9.509531 43 H 9.681268 11.098349 13.069147 11.517212 9.215207 44 H 6.043399 7.053461 8.983558 8.205927 6.032144 45 H 4.831205 5.466131 7.259414 6.561155 4.500092 46 H 5.805687 6.889357 8.470212 6.395128 4.056356 47 H 5.370583 6.979010 8.883683 7.560402 5.167312 48 H 6.700176 8.116010 9.931957 8.097930 5.710269 41 42 43 44 45 41 H 0.000000 42 H 4.280028 0.000000 43 H 4.949144 2.532297 0.000000 44 H 4.441475 5.919334 4.469377 0.000000 45 H 4.560294 7.160251 6.041347 1.774060 0.000000 46 H 3.499719 6.437372 6.087970 4.752864 4.375397 47 H 4.900645 6.914446 6.022415 4.939758 4.826434 48 H 3.547284 5.179042 4.598969 4.434851 4.736991 46 47 48 46 H 0.000000 47 H 1.776613 0.000000 48 H 1.771037 1.771513 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338033 0.0735378 0.0655822 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1251318532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0840252905 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000768 -0.000088 0.000202 Rot= 1.000000 0.000006 -0.000008 0.000018 Ang= 0.00 deg. B after Tr= -0.000254 0.000075 -0.000091 Rot= 1.000000 -0.000003 -0.000004 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827036 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010613 0.000013459 -0.000006340 2 9 -0.000002502 0.000001890 0.000005189 3 9 -0.000002415 -0.000002009 0.000001325 4 8 -0.000002806 0.000004861 -0.000008297 5 7 -0.000008240 -0.000028050 0.000014328 6 7 -0.000015977 0.000014911 -0.000008142 7 7 0.000016903 -0.000007910 0.000037103 8 7 -0.000008302 0.000009177 0.000011072 9 7 -0.000009619 -0.000002008 -0.000006666 10 6 0.000028107 0.000017067 -0.000019980 11 6 -0.000008282 -0.000007611 -0.000011612 12 6 0.000011078 0.000004566 -0.000000875 13 6 0.000001305 -0.000002490 -0.000019443 14 6 0.000013275 0.000001350 0.000003295 15 6 -0.000004798 -0.000003810 -0.000001438 16 6 -0.000019395 -0.000021114 0.000000553 17 6 -0.000000235 -0.000004151 0.000001972 18 6 0.000013967 -0.000002824 -0.000010729 19 6 0.000015387 0.000008188 0.000013898 20 6 -0.000007432 -0.000000329 0.000012767 21 6 -0.000005257 -0.000006710 -0.000008096 22 6 -0.000005778 0.000002521 0.000002709 23 6 -0.000004637 -0.000007194 0.000000225 24 6 0.000002250 -0.000003176 -0.000008839 25 6 0.000004327 0.000019178 -0.000002020 26 6 0.000005037 0.000003129 -0.000000357 27 6 0.000001942 0.000008800 -0.000002067 28 6 -0.000005333 0.000004581 0.000011557 29 6 0.000001567 -0.000010599 0.000001646 30 6 0.000001122 0.000001813 -0.000001961 31 6 0.000011300 -0.000012785 -0.000008189 32 1 -0.000006077 -0.000001385 -0.000001352 33 1 -0.000011619 0.000002634 -0.000003137 34 1 0.000002169 -0.000005698 0.000013170 35 1 0.000007109 -0.000005363 -0.000001016 36 1 -0.000001617 -0.000005135 0.000006263 37 1 -0.000000503 0.000003425 -0.000000470 38 1 -0.000000656 0.000001512 0.000001376 39 1 0.000001935 -0.000004799 -0.000002898 40 1 0.000000306 -0.000004033 -0.000006549 41 1 -0.000005925 0.000005130 -0.000006880 42 1 0.000001269 0.000000907 0.000002005 43 1 -0.000001575 0.000001845 0.000002426 44 1 -0.000006507 0.000001723 0.000004516 45 1 -0.000003809 0.000009108 -0.000001967 46 1 -0.000000605 0.000005026 -0.000001752 47 1 -0.000001791 -0.000000530 -0.000000252 48 1 0.000000727 0.000002914 0.000003928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037103 RMS 0.000008799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025134 RMS 0.000005073 Search for a local minimum. Step number 133 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 DE= 2.05D-08 DEPred=-1.02D-09 R=-2.01D+01 Trust test=-2.01D+01 RLast= 1.23D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00065 0.00221 0.00241 0.00280 Eigenvalues --- 0.00400 0.00473 0.00693 0.00715 0.01057 Eigenvalues --- 0.01216 0.01378 0.01606 0.01699 0.01860 Eigenvalues --- 0.01877 0.02037 0.02080 0.02122 0.02131 Eigenvalues --- 0.02177 0.02187 0.02207 0.02239 0.02267 Eigenvalues --- 0.02289 0.02320 0.02394 0.02423 0.02619 Eigenvalues --- 0.02690 0.03198 0.03246 0.03709 0.03936 Eigenvalues --- 0.04534 0.04615 0.04812 0.04916 0.05113 Eigenvalues --- 0.05436 0.05488 0.05666 0.06029 0.06571 Eigenvalues --- 0.07325 0.08076 0.08192 0.09311 0.10257 Eigenvalues --- 0.11141 0.11817 0.12056 0.13271 0.14442 Eigenvalues --- 0.14681 0.15112 0.15348 0.15638 0.15697 Eigenvalues --- 0.15857 0.15924 0.15947 0.16037 0.16075 Eigenvalues --- 0.17447 0.18321 0.18680 0.19608 0.20279 Eigenvalues --- 0.20453 0.21211 0.21387 0.21843 0.22242 Eigenvalues --- 0.22679 0.22968 0.23098 0.23553 0.23713 Eigenvalues --- 0.23893 0.24276 0.24935 0.25026 0.25626 Eigenvalues --- 0.27056 0.27595 0.27895 0.30086 0.30980 Eigenvalues --- 0.31881 0.32278 0.33158 0.33871 0.34169 Eigenvalues --- 0.34442 0.34536 0.34608 0.35290 0.35458 Eigenvalues --- 0.35472 0.35517 0.35669 0.35780 0.35886 Eigenvalues --- 0.35996 0.36263 0.36707 0.36961 0.37317 Eigenvalues --- 0.37564 0.37982 0.38511 0.39256 0.41186 Eigenvalues --- 0.42148 0.42641 0.43620 0.43878 0.44271 Eigenvalues --- 0.44733 0.46108 0.46398 0.47306 0.47543 Eigenvalues --- 0.48000 0.48527 0.48971 0.50567 0.50992 Eigenvalues --- 0.51104 0.52368 0.53278 0.55526 0.57576 Eigenvalues --- 0.62106 0.62646 1.25178 Eigenvalue 1 is 5.52D-08 Eigenvector: A85 D76 D61 D58 D62 1 -0.20282 0.20215 -0.19163 -0.19078 -0.18333 D101 D59 D60 D57 D75 1 0.18289 -0.18247 -0.17021 -0.16936 0.16341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 RFO step: Lambda=-4.33762001D-08. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=T Rises=F RFO-DIIS coefs: 0.06546 -0.48583 1.42037 0.00000 Iteration 1 RMS(Cart)= 0.00025219 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28316 -0.00001 -0.00004 -0.00002 -0.00005 3.28310 R2 3.25234 0.00001 0.00002 0.00000 0.00002 3.25236 R3 2.56797 0.00001 0.00002 -0.00000 0.00002 2.56799 R4 2.53436 -0.00000 0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 0.00000 -0.00000 -0.00000 -0.00000 2.65095 R6 1.84002 0.00001 0.00002 0.00000 0.00002 1.84004 R7 2.55418 -0.00001 -0.00004 -0.00000 -0.00005 2.55414 R8 2.54569 0.00000 0.00001 0.00001 0.00002 2.54571 R9 2.72669 -0.00001 -0.00003 -0.00000 -0.00003 2.72666 R10 2.48933 0.00001 0.00003 0.00001 0.00004 2.48937 R11 2.56834 -0.00002 -0.00007 -0.00001 -0.00007 2.56826 R12 2.48542 0.00003 0.00004 -0.00000 0.00004 2.48546 R13 2.45421 -0.00001 -0.00001 0.00001 0.00000 2.45421 R14 2.60925 -0.00001 -0.00003 -0.00001 -0.00004 2.60921 R15 2.18568 -0.00001 -0.00001 -0.00000 -0.00001 2.18567 R16 2.04182 -0.00001 -0.00002 -0.00000 -0.00002 2.04181 R17 2.04203 0.00001 0.00003 -0.00000 0.00002 2.04206 R18 2.93055 0.00001 0.00002 0.00001 0.00003 2.93058 R19 2.06056 0.00000 0.00002 0.00000 0.00002 2.06057 R20 2.05882 -0.00000 -0.00001 0.00000 -0.00001 2.05881 R21 2.95058 0.00000 -0.00001 -0.00001 -0.00002 2.95056 R22 2.87831 -0.00000 -0.00002 -0.00001 -0.00003 2.87828 R23 2.89798 -0.00000 -0.00001 0.00000 -0.00001 2.89797 R24 2.84359 0.00000 -0.00000 0.00000 -0.00000 2.84359 R25 2.06388 -0.00001 -0.00002 -0.00000 -0.00002 2.06386 R26 2.06137 -0.00000 -0.00001 0.00000 -0.00001 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06259 -0.00000 -0.00001 0.00000 -0.00001 2.06258 R29 2.57709 0.00000 0.00001 0.00000 0.00001 2.57710 R30 2.03925 0.00001 0.00002 -0.00000 0.00002 2.03926 R31 2.78288 -0.00001 -0.00002 -0.00000 -0.00002 2.78286 R32 2.71119 0.00001 0.00002 0.00001 0.00002 2.71121 R33 2.64197 -0.00001 -0.00002 -0.00000 -0.00002 2.64195 R34 2.64075 0.00000 0.00001 0.00000 0.00001 2.64076 R35 2.61441 -0.00000 -0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 -0.00000 0.00000 2.04903 R37 2.64085 0.00001 0.00002 0.00000 0.00002 2.64087 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63926 0.00001 0.00003 0.00001 0.00003 2.63930 R40 2.61616 0.00000 0.00000 0.00001 0.00001 2.61617 R41 2.04822 0.00000 0.00001 0.00000 0.00001 2.04824 R42 2.04643 0.00001 0.00001 0.00000 0.00002 2.04645 R43 2.62960 -0.00001 -0.00002 0.00000 -0.00002 2.62958 R44 2.63056 -0.00001 -0.00001 -0.00000 -0.00001 2.63054 R45 2.61580 -0.00001 -0.00003 0.00000 -0.00003 2.61577 R46 2.04320 -0.00001 -0.00002 0.00000 -0.00002 2.04317 R47 2.61486 -0.00001 -0.00001 -0.00000 -0.00002 2.61484 R48 2.62516 -0.00000 -0.00001 0.00000 -0.00000 2.62515 R49 2.04655 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 -0.00001 0.00000 -0.00000 2.61111 R51 2.04714 0.00000 0.00000 -0.00000 0.00000 2.04715 A1 1.55983 -0.00000 0.00001 0.00000 0.00001 1.55984 A2 1.87129 0.00001 0.00002 -0.00003 -0.00001 1.87128 A3 1.91139 -0.00001 -0.00001 0.00000 -0.00000 1.91139 A4 2.10240 0.00002 0.00008 -0.00001 0.00007 2.10248 A5 2.26622 -0.00001 -0.00006 0.00000 -0.00006 2.26616 A6 1.78733 0.00001 0.00002 0.00000 0.00003 1.78736 A7 1.78764 0.00001 0.00002 0.00001 0.00003 1.78767 A8 1.96259 0.00000 0.00001 -0.00000 0.00001 1.96260 A9 2.00997 -0.00001 -0.00002 -0.00001 -0.00003 2.00995 A10 2.12367 0.00000 -0.00002 -0.00000 -0.00002 2.12365 A11 2.14952 0.00001 0.00004 0.00001 0.00005 2.14957 A12 1.92838 -0.00000 -0.00002 -0.00001 -0.00003 1.92835 A13 2.14307 -0.00000 -0.00003 -0.00000 -0.00003 2.14303 A14 2.21174 0.00001 0.00005 0.00001 0.00006 2.21181 A15 1.95293 -0.00000 -0.00001 0.00001 -0.00000 1.95292 A16 1.91093 0.00000 0.00000 0.00001 0.00001 1.91094 A17 1.85396 -0.00000 0.00002 -0.00000 0.00002 1.85398 A18 1.92478 0.00000 0.00000 0.00001 0.00002 1.92480 A19 1.91799 0.00001 0.00006 -0.00001 0.00005 1.91804 A20 1.90144 -0.00001 -0.00008 -0.00001 -0.00009 1.90135 A21 1.91807 -0.00000 -0.00000 0.00000 -0.00000 1.91807 A22 1.92542 0.00000 -0.00000 0.00000 0.00000 1.92543 A23 1.86599 0.00000 0.00002 -0.00001 0.00001 1.86600 A24 1.91941 0.00000 -0.00001 -0.00000 -0.00001 1.91940 A25 1.90639 -0.00000 -0.00001 -0.00000 -0.00001 1.90638 A26 1.92782 -0.00000 0.00000 0.00001 0.00001 1.92783 A27 1.93836 0.00000 0.00002 0.00000 0.00002 1.93838 A28 1.92824 0.00001 0.00004 -0.00000 0.00004 1.92828 A29 1.88526 -0.00000 -0.00003 0.00000 -0.00002 1.88523 A30 1.91046 0.00000 0.00005 0.00001 0.00006 1.91052 A31 1.90822 -0.00000 -0.00007 -0.00001 -0.00007 1.90814 A32 1.89251 -0.00000 -0.00002 -0.00001 -0.00004 1.89247 A33 1.91399 -0.00000 -0.00000 0.00000 0.00000 1.91399 A34 1.93143 0.00000 0.00001 -0.00000 0.00001 1.93144 A35 1.93005 -0.00001 -0.00005 -0.00000 -0.00005 1.93000 A36 1.90146 0.00000 0.00003 0.00000 0.00004 1.90149 A37 1.89358 0.00000 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2.10213 A56 2.08959 0.00000 0.00000 -0.00000 0.00000 2.08959 A57 2.09405 -0.00000 -0.00003 0.00000 -0.00003 2.09402 A58 2.09749 0.00000 0.00002 -0.00000 0.00002 2.09750 A59 2.09165 0.00000 0.00001 0.00000 0.00001 2.09166 A60 2.09292 -0.00000 -0.00001 -0.00000 -0.00002 2.09290 A61 2.08972 0.00000 0.00001 -0.00000 0.00001 2.08973 A62 2.10055 0.00000 0.00000 0.00000 0.00001 2.10055 A63 2.10642 -0.00000 -0.00001 -0.00000 -0.00001 2.10640 A64 2.08098 0.00000 0.00001 -0.00000 0.00001 2.08099 A65 2.09578 0.00000 -0.00000 0.00000 0.00000 2.09578 A66 2.10505 0.00001 0.00003 0.00000 0.00003 2.10508 A67 2.13235 -0.00001 -0.00001 -0.00000 -0.00001 2.13234 A68 2.04532 -0.00000 -0.00002 0.00000 -0.00002 2.04530 A69 2.09118 0.00000 0.00000 0.00000 0.00000 2.09118 A70 2.08998 0.00000 0.00003 0.00000 0.00003 2.09001 A71 2.10197 -0.00000 -0.00003 -0.00000 -0.00003 2.10194 A72 2.07175 -0.00000 -0.00002 -0.00000 -0.00002 2.07174 A73 2.07411 -0.00000 -0.00000 0.00000 -0.00000 2.07411 A74 2.13732 0.00000 0.00002 -0.00000 0.00002 2.13734 A75 2.06442 -0.00000 -0.00001 0.00000 -0.00001 2.06441 A76 2.09257 0.00000 -0.00000 -0.00000 -0.00000 2.09257 A77 2.12620 0.00000 0.00001 0.00000 0.00001 2.12621 A78 2.07807 -0.00001 -0.00002 0.00000 -0.00002 2.07805 A79 2.12715 0.00001 0.00004 0.00001 0.00004 2.12719 A80 2.07797 -0.00000 -0.00001 -0.00001 -0.00002 2.07795 A81 2.07981 -0.00001 -0.00001 -0.00000 -0.00001 2.07979 A82 2.05328 0.00000 -0.00002 0.00000 -0.00001 2.05327 A83 2.15006 0.00001 0.00003 -0.00000 0.00003 2.15009 A84 3.13951 -0.00000 -0.00002 -0.00000 -0.00003 3.13949 A85 3.14436 0.00001 0.00016 0.00002 0.00018 3.14454 D1 -0.00075 -0.00001 -0.00012 -0.00002 -0.00014 -0.00089 D2 3.12322 0.00000 0.00011 0.00003 0.00013 3.12335 D3 0.00775 0.00001 0.00009 0.00002 0.00011 0.00786 D4 -3.11168 0.00000 0.00011 0.00001 0.00012 -3.11157 D5 1.15844 -0.00000 -0.00018 0.00003 -0.00016 1.15828 D6 -0.96086 -0.00000 -0.00017 0.00003 -0.00014 -0.96100 D7 -3.05771 -0.00000 -0.00018 0.00002 -0.00016 -3.05787 D8 0.00902 -0.00000 -0.00005 0.00000 -0.00005 0.00897 D9 3.07326 -0.00000 0.00008 -0.00001 0.00007 3.07333 D10 -0.01112 -0.00000 0.00001 -0.00001 -0.00000 -0.01113 D11 3.13142 0.00000 0.00011 0.00002 0.00013 3.13155 D12 -3.06585 -0.00000 -0.00015 0.00001 -0.00014 -3.06599 D13 0.07669 0.00000 -0.00004 0.00004 -0.00001 0.07669 D14 -1.59055 -0.00000 0.00004 -0.00001 0.00003 -1.59052 D15 2.55318 -0.00000 0.00004 -0.00004 0.00000 2.55318 D16 0.50254 0.00000 0.00012 -0.00003 0.00009 0.50263 D17 1.45604 -0.00000 0.00021 -0.00003 0.00018 1.45621 D18 -0.68343 -0.00000 0.00020 -0.00006 0.00015 -0.68328 D19 -2.73407 0.00000 0.00028 -0.00005 0.00024 -2.73383 D20 -0.00438 0.00001 0.00008 0.00001 0.00009 -0.00429 D21 3.13071 -0.00000 0.00002 0.00000 0.00002 3.13073 D22 -0.00199 -0.00001 -0.00008 -0.00001 -0.00009 -0.00209 D23 -3.13697 -0.00000 -0.00002 -0.00001 -0.00002 -3.13700 D24 0.00777 0.00000 0.00004 0.00001 0.00005 0.00782 D25 -3.13482 -0.00000 -0.00007 -0.00002 -0.00009 -3.13491 D26 -0.00648 0.00000 0.00012 0.00001 0.00013 -0.00636 D27 -3.13017 -0.00000 -0.00012 -0.00003 -0.00015 -3.13032 D28 0.01282 -0.00000 -0.00004 0.00001 -0.00004 0.01278 D29 -3.13992 0.00000 0.00003 -0.00000 0.00003 -3.13989 D30 0.88830 0.00000 0.00000 -0.00001 -0.00001 0.88829 D31 3.01119 0.00000 -0.00001 -0.00001 -0.00002 3.01117 D32 -1.15366 -0.00000 -0.00002 0.00000 -0.00002 -1.15367 D33 3.01985 0.00000 0.00000 0.00001 0.00002 3.01986 D34 -1.14045 0.00000 -0.00000 0.00002 0.00001 -1.14044 D35 0.97789 -0.00000 -0.00001 0.00003 0.00001 0.97791 D36 -1.16687 0.00000 -0.00005 -0.00000 -0.00005 -1.16692 D37 0.95602 0.00000 -0.00006 0.00000 -0.00006 0.95596 D38 3.07437 -0.00000 -0.00007 0.00001 -0.00006 3.07431 D39 -1.01736 -0.00000 -0.00008 -0.00001 -0.00009 -1.01745 D40 1.10605 0.00000 0.00003 0.00001 0.00003 1.10609 D41 -3.10977 0.00000 0.00001 -0.00001 0.00000 -3.10977 D42 -3.13586 -0.00000 -0.00007 -0.00001 -0.00008 -3.13594 D43 -1.01244 0.00000 0.00004 0.00001 0.00004 -1.01240 D44 1.05492 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0.98226 0.00000 -0.00021 0.00005 -0.00016 0.98209 D63 2.39227 -0.00001 -0.00005 -0.00005 -0.00010 2.39217 D64 -0.76876 0.00000 0.00021 -0.00001 0.00020 -0.76856 D65 -1.75111 -0.00000 0.00004 -0.00004 -0.00000 -1.75111 D66 1.37104 0.00001 0.00029 0.00001 0.00030 1.37134 D67 0.32934 -0.00000 -0.00003 -0.00005 -0.00008 0.32926 D68 -2.83169 0.00000 0.00023 -0.00000 0.00022 -2.83147 D69 -0.01310 -0.00000 -0.00005 -0.00002 -0.00007 -0.01317 D70 3.14060 -0.00001 -0.00013 -0.00001 -0.00014 3.14046 D71 3.10434 -0.00000 -0.00006 -0.00001 -0.00007 3.10427 D72 -0.02515 -0.00000 -0.00014 0.00000 -0.00014 -0.02529 D73 2.85375 -0.00000 -0.00008 -0.00001 -0.00009 2.85366 D74 -0.28884 0.00000 -0.00005 -0.00002 -0.00006 -0.28890 D75 -0.30052 0.00000 0.00000 -0.00002 -0.00002 -0.30054 D76 2.84008 0.00000 0.00004 -0.00003 0.00001 2.84008 D77 3.12805 0.00000 0.00007 -0.00001 0.00006 3.12811 D78 -0.03426 -0.00000 -0.00006 0.00000 -0.00006 -0.03432 D79 -0.01256 0.00000 0.00003 0.00000 0.00003 -0.01252 D80 3.10832 -0.00000 -0.00010 0.00001 -0.00009 3.10824 D81 -3.13134 0.00000 0.00005 -0.00000 0.00005 -3.13129 D82 0.00528 -0.00000 -0.00013 0.00000 -0.00013 0.00515 D83 0.00927 0.00000 0.00009 -0.00001 0.00008 0.00935 D84 -3.13729 -0.00000 -0.00010 -0.00000 -0.00010 -3.13739 D85 0.00675 -0.00000 -0.00009 0.00001 -0.00009 0.00666 D86 3.13855 -0.00000 -0.00010 0.00000 -0.00010 3.13846 D87 -3.11433 0.00000 0.00003 -0.00000 0.00003 -3.11430 D88 0.01747 0.00000 0.00002 -0.00000 0.00002 0.01749 D89 3.14114 -0.00000 -0.00001 -0.00002 -0.00003 3.14111 D90 0.00247 0.00000 0.00004 -0.00001 0.00003 0.00250 D91 0.00926 -0.00000 0.00000 -0.00002 -0.00001 0.00925 D92 -3.12941 0.00000 0.00005 -0.00001 0.00004 -3.12936 D93 3.13882 0.00000 0.00012 0.00001 0.00014 3.13895 D94 -0.00120 0.00000 0.00013 0.00002 0.00015 -0.00106 D95 -0.00570 0.00000 0.00008 0.00000 0.00008 -0.00563 D96 3.13746 0.00000 0.00008 0.00000 0.00009 3.13755 D97 -0.00024 -0.00000 -0.00014 0.00001 -0.00013 -0.00038 D98 -3.13682 0.00000 0.00005 0.00000 0.00005 -3.13677 D99 3.13977 -0.00000 -0.00015 0.00000 -0.00014 3.13963 D100 0.00319 0.00000 0.00004 -0.00000 0.00004 0.00323 D101 -3.11088 -0.00000 -0.00013 -0.00001 -0.00015 -3.11103 D102 0.01929 -0.00000 -0.00004 0.00000 -0.00004 0.01925 D103 -0.00126 -0.00000 -0.00005 -0.00001 -0.00007 -0.00132 D104 3.12891 0.00000 0.00004 0.00000 0.00004 3.12896 D105 -0.02443 0.00000 0.00015 0.00004 0.00018 -0.02425 D106 3.10835 0.00000 0.00010 0.00001 0.00011 3.10846 D107 -3.13352 0.00000 0.00007 0.00003 0.00010 -3.13342 D108 -0.00074 0.00000 0.00002 0.00001 0.00003 -0.00070 D109 -3.14088 0.00000 0.00009 -0.00000 0.00009 -3.14079 D110 0.00244 0.00000 0.00002 0.00000 0.00003 0.00247 D111 0.01222 0.00000 -0.00000 -0.00002 -0.00003 0.01219 D112 -3.12765 -0.00000 -0.00007 -0.00001 -0.00008 -3.12774 D113 -3.14141 -0.00000 -0.00002 0.00002 -0.00001 -3.14142 D114 -0.00167 -0.00000 -0.00010 0.00001 -0.00009 -0.00177 D115 -0.00154 0.00000 0.00004 0.00001 0.00005 -0.00149 D116 3.13820 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Maximum Force 0.000025 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001072 0.000006 NO RMS Displacement 0.000252 0.000004 NO Predicted change in Energy=-2.141226D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003739 7.876459 6.631060 2 9 0 -2.037022 10.798943 2.859947 3 9 0 2.342113 9.517029 -0.057485 4 8 0 1.068414 8.393999 4.422434 5 7 0 1.132506 11.116118 5.112565 6 7 0 2.111621 10.809755 5.992492 7 7 0 2.806385 12.409957 4.556728 8 7 0 -0.505591 7.375478 6.475039 9 7 0 3.789930 4.382675 12.017833 10 6 0 3.088079 11.611670 5.619953 11 6 0 1.571691 12.064831 4.262964 12 6 0 -0.112541 10.386933 5.120449 13 6 0 -0.073908 9.166352 4.164591 14 6 0 -1.363323 8.304974 4.347113 15 6 0 -1.347254 7.085087 3.417936 16 6 0 -1.492542 7.846419 5.774469 17 6 0 -2.215676 7.206431 8.006601 18 6 0 -0.890191 7.013102 7.750652 19 6 0 3.003288 4.831878 11.298701 20 6 0 0.112412 6.461250 8.677403 21 6 0 -0.129295 6.399530 10.053024 22 6 0 0.812340 5.864770 10.914062 23 6 0 2.024273 5.386541 10.408603 24 6 0 2.280166 5.453520 9.037224 25 6 0 1.330325 5.986941 8.182898 26 6 0 0.038765 9.658084 2.727443 27 6 0 1.155012 9.346328 1.957304 28 6 0 1.257160 9.832103 0.665167 29 6 0 0.283226 10.631369 0.093069 30 6 0 -0.835618 10.950750 0.852004 31 6 0 -0.934576 10.461735 2.140520 32 1 0 4.037305 11.627544 6.135850 33 1 0 0.962378 12.462182 3.463861 34 1 0 0.964520 8.014182 5.312969 35 1 0 -2.224927 8.931435 4.106352 36 1 0 -2.763548 6.975368 8.907139 37 1 0 -1.054869 6.790482 10.460670 38 1 0 0.620425 5.822288 11.979958 39 1 0 3.222272 5.085535 8.647580 40 1 0 1.524120 6.036077 7.118581 41 1 0 1.941978 8.734616 2.376218 42 1 0 0.407280 10.991312 -0.920787 43 1 0 -1.632870 11.572148 0.462390 44 1 0 -0.928058 11.056572 4.845662 45 1 0 -0.261667 10.050284 6.145818 46 1 0 -0.449653 6.493803 3.603929 47 1 0 -2.225882 6.459152 3.588424 48 1 0 -1.344597 7.399020 2.372589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867931 0.000000 3 F 8.718156 5.415860 0.000000 4 O 4.661363 4.227157 4.790948 0.000000 5 N 5.468980 3.901383 5.545236 2.808971 0.000000 6 N 5.931181 5.198480 6.190839 3.064187 1.351591 7 N 7.655913 5.378942 5.465852 4.377956 2.187429 8 N 2.552659 5.209057 7.441070 2.779939 4.304890 9 N 9.347609 12.609074 13.201176 9.010408 10.004194 10 C 7.216951 5.877484 6.097317 3.983278 2.080211 11 C 6.639646 4.073541 5.074557 3.708602 1.347130 12 C 4.116242 2.997207 5.795952 2.419435 1.442884 13 C 4.041188 2.867275 4.877095 1.402823 2.481063 14 C 2.844469 2.980842 5.882161 2.434531 3.836353 15 C 3.700592 3.818358 5.621772 2.925357 5.026946 16 C 1.737344 4.184291 7.176852 2.947260 4.244988 17 C 1.721073 6.279021 9.546820 5.004179 5.905202 18 C 2.542824 6.290216 8.813878 4.101225 5.280677 19 C 8.193944 11.498833 12.302469 7.982198 9.014421 20 C 3.987572 7.568252 9.518804 4.770139 5.951173 21 C 4.706759 8.644918 10.865038 6.092287 6.945969 22 C 6.078935 9.865784 11.664221 6.971643 7.831765 23 C 6.763906 10.137575 11.256152 6.767030 7.853109 24 C 6.291257 9.239611 9.961409 5.604556 6.984633 25 C 4.976202 7.926424 9.021594 4.472540 5.981182 26 C 5.260157 2.372343 3.616784 2.351826 3.001822 27 C 6.426486 3.621317 2.344722 2.644106 3.617780 28 C 7.587601 4.074737 1.341126 4.027509 4.630721 29 C 7.819143 3.614865 2.345940 4.936167 5.113863 30 C 6.895615 2.344836 3.602874 4.786469 4.696087 31 C 5.579430 1.358923 4.057140 3.673504 3.678871 32 H 7.993258 6.950940 6.759093 4.712316 3.121943 33 H 6.840328 3.482453 4.793482 4.180935 2.135195 34 H 4.183707 4.772994 5.744396 0.973708 3.112939 35 H 2.844938 2.253091 6.207924 3.351841 4.130092 36 H 2.459714 7.191390 10.625079 6.067044 6.835484 37 H 4.432082 8.648895 11.384425 6.598476 7.217892 38 H 6.779741 10.723979 12.708869 7.995659 8.686078 39 H 7.114690 9.685035 9.807700 5.782465 7.295985 40 H 4.911842 7.314547 8.017610 3.610634 5.475791 41 H 6.580291 4.508646 2.587506 2.250808 3.716772 42 H 8.852556 4.506171 2.581159 5.977721 6.078064 43 H 7.320512 2.551365 4.504917 5.751479 5.429492 44 H 4.196333 2.288938 6.091393 3.354746 2.078631 45 H 3.532695 3.809110 6.748703 2.735406 2.036499 46 H 4.195070 4.648385 5.508158 2.566169 5.113218 47 H 3.445498 4.404558 6.596199 3.910446 5.940463 48 H 4.595136 3.503776 4.897249 3.318805 5.240259 6 7 8 9 10 6 N 0.000000 7 N 2.259372 0.000000 8 N 4.344756 6.324166 0.000000 9 N 8.968211 11.003305 7.624365 0.000000 10 C 1.317316 1.359066 5.620582 9.679041 0.000000 11 C 2.204089 1.315248 5.585553 11.138855 2.084755 12 C 2.426136 3.595906 3.325396 9.942550 3.463156 13 C 3.289154 4.355552 2.954953 9.974278 4.253918 14 C 4.588729 5.855022 2.475426 10.038944 5.689405 15 C 5.697833 6.848635 3.184117 10.375544 6.709024 16 C 4.671069 6.386670 1.298714 8.881534 5.931532 17 C 5.980474 8.012453 2.301880 7.754411 7.296028 18 C 5.149425 7.279552 1.380733 6.857952 6.443084 19 C 8.042757 10.144962 6.484586 1.156607 8.844261 20 C 5.487721 7.721695 2.463362 5.385451 6.688006 21 C 6.399977 8.657524 3.727741 4.825817 7.561085 22 C 7.096680 9.339775 4.870740 3.504420 8.138393 23 C 6.994349 9.175212 5.082225 2.591315 7.925597 24 C 6.163445 8.291186 4.244898 3.508579 7.088954 25 C 5.354235 7.522168 2.866253 4.830119 6.426193 26 C 4.035297 4.310314 4.421661 11.323097 4.634805 27 C 4.397665 4.343945 5.201132 11.523666 4.720541 28 C 5.483275 4.918300 6.549573 12.845008 5.573959 29 C 6.178838 5.427150 7.207815 13.911978 6.274921 30 C 5.927117 5.396151 6.671582 13.755401 6.210116 31 C 4.923223 4.860907 5.338263 12.523467 5.441557 32 H 2.097043 2.149642 6.231614 9.335258 1.080478 33 H 3.231911 2.144165 6.090704 12.101402 3.144949 34 H 3.097228 4.825682 1.979791 8.131788 4.188754 35 H 5.088346 6.133274 3.314784 10.929833 6.140250 36 H 6.853099 8.915436 3.342689 7.703671 8.157354 37 H 6.793072 9.019109 4.065610 5.629775 7.990020 38 H 7.933992 10.162684 5.829618 3.481334 8.947397 39 H 6.407006 8.399714 4.884745 3.489248 7.195483 40 H 4.939761 6.988108 2.515526 5.645379 5.981563 41 H 4.172819 4.360041 4.963686 10.738485 4.484730 42 H 7.122582 6.145846 8.282863 14.917248 7.095971 43 H 6.721941 6.096926 7.418540 14.650036 6.992093 44 H 3.258188 3.982612 4.047690 10.873838 4.127592 45 H 2.496558 4.184041 2.706007 9.111410 3.732995 46 H 5.558129 6.819860 3.003956 9.655294 6.540065 47 H 6.597062 7.853242 3.483045 10.562040 7.675528 48 H 6.056587 6.863716 4.187431 11.335451 6.923900 11 12 13 14 15 11 C 0.000000 12 C 2.527303 0.000000 13 C 3.334494 1.550798 0.000000 14 C 4.770525 2.548932 1.561370 0.000000 15 C 5.833709 3.914748 2.551581 1.533542 0.000000 16 C 5.428551 2.964178 2.519217 1.504764 2.480722 17 C 7.208537 4.782116 4.815548 3.914735 4.671694 18 C 6.613985 4.348039 4.261765 3.671085 4.357352 19 C 10.191500 8.873433 8.896760 8.913712 9.279581 20 C 7.281270 5.302218 5.264767 4.932395 5.493796 21 C 8.277305 6.342709 6.506306 6.140925 6.780694 22 C 9.124389 7.407517 7.565795 7.335729 7.895880 23 C 9.086983 7.585148 7.594539 7.532245 7.944915 24 C 8.185654 6.738304 6.562724 6.588091 6.884518 25 C 7.236359 5.551611 5.312939 5.228983 5.574963 26 C 3.240388 2.506111 1.523119 2.533790 3.003022 27 C 3.588864 3.563009 2.532736 3.624585 3.675322 28 C 4.245957 4.693981 3.802754 4.770302 4.680471 29 C 4.593798 5.048855 4.341786 5.120559 5.127311 30 C 4.320991 4.365817 3.838946 4.415246 4.667883 31 C 3.654594 3.092137 2.552572 3.115204 3.633709 32 H 3.127007 4.448751 5.181255 6.588310 7.550791 33 H 1.080609 2.864681 3.525253 4.844729 5.852321 34 H 4.228348 2.612867 1.929923 2.536984 3.130282 35 H 4.925140 2.758449 2.164592 1.092146 2.157135 36 H 8.140349 5.745053 5.875912 4.952001 5.670033 37 H 8.551557 6.506950 6.800563 6.305903 7.054955 38 H 9.971271 8.272006 8.529058 8.267969 8.875508 39 H 8.405941 7.187938 6.900367 7.063036 7.226891 40 H 6.671034 5.059757 4.591120 4.600680 4.799999 41 H 3.845421 3.805524 2.729189 3.872213 3.824287 42 H 5.420293 6.093605 5.424305 6.172699 6.096023 43 H 4.995629 5.041195 4.682361 5.083125 5.380571 44 H 2.757693 1.090409 2.183200 2.830070 4.241087 45 H 3.311304 1.089473 2.177579 2.737717 4.172797 46 H 5.962928 4.191651 2.756455 2.160429 1.090824 47 H 6.804425 4.716012 3.505979 2.174092 1.092176 48 H 5.817907 4.242207 2.819465 2.172521 1.091472 16 17 18 19 20 16 C 0.000000 17 C 2.432061 0.000000 18 C 2.227677 1.363743 0.000000 19 C 7.734151 6.611657 5.701365 0.000000 20 C 3.594663 2.534810 1.472624 4.228855 0.000000 21 C 4.717835 3.031818 2.501269 3.717838 1.398057 22 C 5.971167 4.407070 3.771530 2.452563 2.418332 23 C 6.316185 5.201805 4.266674 1.434711 2.794148 24 C 5.532167 4.934316 3.760150 2.454307 2.417468 25 C 4.150515 3.753978 2.484055 3.720377 1.397432 26 C 3.861528 6.242004 5.752524 10.273613 6.754791 27 C 4.881600 7.248081 6.571886 10.538410 7.387180 28 C 6.132599 8.535303 7.922247 11.879531 8.767499 29 C 6.571727 8.977677 8.550283 12.907324 9.545149 30 C 5.856542 8.192237 7.943513 12.700838 9.071452 31 C 4.511849 6.830016 6.585486 11.448770 7.735044 32 H 6.708705 7.883256 6.941245 8.596820 6.968133 33 H 5.715839 7.639334 7.176425 11.125267 7.994664 34 H 2.505650 4.245204 3.222485 7.079026 3.802249 35 H 2.120439 4.264700 4.329255 9.791347 5.697322 36 H 3.491104 1.079131 2.201897 6.600796 2.930570 37 H 4.823593 2.746442 2.724128 4.583346 2.156613 38 H 6.860746 5.074139 4.646184 2.668906 3.401943 39 H 6.173064 5.871995 4.629508 2.672216 3.400692 40 H 3.766196 4.018007 2.680110 4.594718 2.145604 41 H 4.912528 7.163983 6.314217 9.796349 6.944094 42 H 7.637154 10.045072 9.628263 13.928164 10.617611 43 H 6.489910 8.735803 8.628745 13.577586 9.831263 44 H 3.389160 5.145199 4.978961 9.789995 6.073039 45 H 2.551466 3.920225 3.492136 8.027696 4.407951 46 H 2.761961 4.796894 4.202268 8.596180 5.104617 47 H 2.690927 4.480940 4.406254 9.457304 5.600476 48 H 3.434362 5.704205 5.411006 10.255233 6.538576 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406333 1.397488 0.000000 24 C 2.780700 2.417884 1.396657 0.000000 25 C 2.407922 2.782533 2.407448 1.384417 0.000000 26 C 8.019387 9.055848 9.010469 7.906679 6.701300 27 C 8.710554 9.615726 9.373366 8.157523 7.076315 28 C 10.091416 10.998975 10.737134 9.503151 8.444342 29 C 10.829559 11.836145 11.702551 10.525958 9.386824 30 C 10.289377 11.394208 11.422259 10.340478 9.114424 31 C 8.930717 10.057775 10.142661 9.109407 7.852636 32 H 7.748351 8.151152 7.826803 7.044437 6.582899 33 H 9.020231 9.952581 9.971046 9.050983 8.020813 34 H 5.125588 6.001281 5.830356 4.707227 3.532706 35 H 6.794492 8.060666 8.386915 7.530289 6.158579 36 H 2.929835 4.248311 5.263268 5.269914 4.273325 37 H 1.084299 2.132833 3.384505 3.864729 3.394565 38 H 2.146710 1.083868 2.151702 3.398590 3.866359 39 H 3.864564 3.398811 2.151048 1.083881 2.146608 40 H 3.387748 3.865443 3.390619 2.142934 1.082932 41 H 8.287108 9.077824 8.702620 7.432965 6.453013 42 H 11.907850 12.903843 12.742967 11.547156 10.429421 43 H 10.999863 12.156919 12.270435 11.237315 9.979043 44 H 7.031549 8.173694 8.474186 7.697797 6.476001 45 H 5.348999 6.434919 6.719179 5.995948 4.816108 46 H 6.457735 7.444888 7.324611 6.168857 4.938845 47 H 6.796344 7.952928 8.107352 7.141791 5.829132 48 H 7.839963 8.942207 8.942980 7.832065 6.550486 26 27 28 29 30 26 C 0.000000 27 C 1.391514 0.000000 28 C 2.401614 1.384208 0.000000 29 C 2.819037 2.426255 1.383716 0.000000 30 C 2.439836 2.785402 2.380336 1.389172 0.000000 31 C 1.392022 2.375727 2.716029 2.388279 1.381739 32 H 5.611090 5.565231 6.393840 7.183361 7.219588 33 H 3.042752 3.466319 3.851870 3.895557 3.512694 34 H 3.200685 3.615438 4.999255 5.878877 5.635969 35 H 2.748402 4.026727 4.977740 5.028623 4.074138 36 H 7.296477 8.323267 9.605058 10.016836 9.187262 37 H 8.319975 9.150036 10.514220 11.136879 10.472935 38 H 10.032981 10.637586 12.021171 12.827279 12.339066 39 H 8.129634 8.196811 9.492655 10.610086 10.565899 40 H 5.882798 6.142702 7.491839 8.486127 8.306165 41 H 2.144381 1.081201 2.145029 3.400279 3.866461 42 H 3.901651 3.398306 2.140399 1.082983 2.165462 43 H 3.404184 3.867988 3.379519 2.166308 1.083303 44 H 2.716132 3.950535 4.873505 4.922921 3.996130 45 H 3.453892 4.477296 5.691395 6.104943 5.400438 46 H 3.319557 3.663772 4.763799 5.475646 5.252279 47 H 4.012865 4.735692 5.661609 5.993373 5.440155 48 H 2.672636 3.195702 3.950231 4.277160 3.896925 31 32 33 34 35 31 C 0.000000 32 H 6.483932 0.000000 33 H 3.058015 4.158283 0.000000 34 H 4.434131 4.814097 4.817044 0.000000 35 H 2.805587 7.113608 4.799780 3.531268 0.000000 36 H 7.828603 8.693354 8.580031 5.281636 5.211896 37 H 9.094914 8.248120 9.229995 5.663409 6.806620 38 H 10.988950 8.917941 10.804121 7.026488 8.930649 39 H 9.408758 7.054853 9.294783 4.979362 8.067569 40 H 7.100192 6.208572 7.413998 2.736108 5.613553 41 H 3.363489 5.185968 4.004664 3.177886 4.516105 42 H 3.384174 7.961030 4.657975 6.930623 6.036865 43 H 2.129966 8.021353 4.066485 6.552380 4.538982 44 H 2.769777 5.161921 2.731093 3.613359 2.597047 45 H 4.082218 4.579193 3.808993 2.518508 3.043950 46 H 4.256900 7.273150 6.134737 2.689285 3.057135 47 H 4.447985 8.510533 6.798301 3.945990 2.525953 48 H 3.098741 7.810724 5.669975 3.788968 2.475725 36 37 38 39 40 36 H 0.000000 37 H 2.316728 0.000000 38 H 4.714137 2.460131 0.000000 39 H 6.282426 4.948542 4.291521 0.000000 40 H 4.739758 4.288341 4.949278 2.474891 0.000000 41 H 8.239530 8.838502 10.122252 7.367831 5.472361 42 H 11.080166 12.219755 13.899405 11.591205 9.509633 43 H 9.681044 11.097929 13.068764 11.517200 9.215181 44 H 6.043247 7.052937 8.982967 8.205675 6.031974 45 H 4.831089 5.465660 7.258872 6.560898 4.499907 46 H 5.806035 6.889790 8.470765 6.395676 4.056855 47 H 5.370688 6.979171 8.883969 7.560705 5.167545 48 H 6.700242 8.116115 9.932217 8.098396 5.710656 41 42 43 44 45 41 H 0.000000 42 H 4.279978 0.000000 43 H 4.949128 2.532344 0.000000 44 H 4.441480 5.919403 4.469413 0.000000 45 H 4.560364 7.160302 6.041326 1.774006 0.000000 46 H 3.499774 6.437000 6.087599 4.752855 4.375511 47 H 4.900840 6.914260 6.022166 4.939764 4.826452 48 H 3.547591 5.178799 4.598582 4.434781 4.737002 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771028 1.771516 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338055 0.0735406 0.0655832 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1396318075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0985251691 Hartrees. 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-44707.chk" B after Tr= 0.000305 -0.000073 0.000092 Rot= 1.000000 0.000003 0.000004 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001827 -0.000000461 -0.000000767 2 9 0.000000073 -0.000000154 -0.000000630 3 9 0.000000948 -0.000000012 -0.000000442 4 8 -0.000001832 0.000000058 0.000001413 5 7 -0.000000413 0.000000505 -0.000003450 6 7 0.000002546 0.000000692 0.000000845 7 7 0.000002146 0.000000925 -0.000001473 8 7 -0.000002580 0.000000928 -0.000001525 9 7 -0.000000340 0.000000589 -0.000000920 10 6 -0.000002991 -0.000000837 0.000001400 11 6 -0.000002042 -0.000000868 0.000003498 12 6 -0.000001888 -0.000000318 0.000001900 13 6 0.000003839 0.000001979 -0.000000913 14 6 -0.000001620 -0.000001251 -0.000001280 15 6 -0.000000622 -0.000000770 0.000000512 16 6 0.000003316 -0.000001397 0.000000338 17 6 -0.000000225 0.000000219 0.000000422 18 6 0.000000450 -0.000001371 -0.000000831 19 6 -0.000002950 0.000000725 -0.000000103 20 6 0.000000350 -0.000001198 0.000000360 21 6 0.000000143 -0.000001240 0.000001095 22 6 0.000002387 -0.000001316 -0.000000633 23 6 -0.000000021 0.000000749 -0.000001261 24 6 -0.000000755 -0.000000053 0.000001929 25 6 0.000001656 0.000000260 0.000000410 26 6 -0.000000196 0.000001077 -0.000002908 27 6 -0.000000224 -0.000000119 -0.000000022 28 6 -0.000000562 0.000001018 0.000001536 29 6 -0.000000323 -0.000000152 0.000000460 30 6 -0.000000294 -0.000000731 0.000000902 31 6 0.000001381 0.000000369 -0.000000949 32 1 -0.000000147 0.000000635 0.000000301 33 1 -0.000000085 -0.000000146 0.000000036 34 1 0.000001833 -0.000001494 0.000001044 35 1 0.000000585 0.000000228 -0.000000309 36 1 -0.000000150 -0.000000545 0.000000632 37 1 -0.000000700 0.000000540 -0.000000195 38 1 -0.000000333 0.000000036 -0.000000514 39 1 -0.000000899 0.000000445 0.000000219 40 1 0.000000136 0.000000075 -0.000000002 41 1 -0.000000308 0.000000838 -0.000000057 42 1 0.000000137 0.000000409 -0.000000066 43 1 0.000000288 0.000000244 -0.000000274 44 1 0.000000690 -0.000000392 -0.000000813 45 1 -0.000000159 0.000001192 0.000000535 46 1 0.000000488 0.000000407 0.000000049 47 1 0.000000641 -0.000000379 -0.000000295 48 1 0.000000453 0.000000059 0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003839 RMS 0.000001162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004029 RMS 0.000000820 Search for a local minimum. Step number 134 out of a maximum of 288 All quantities 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 DE= -2.10D-08 DEPred=-2.14D-08 R= 9.79D-01 Trust test= 9.79D-01 RLast= 1.20D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00232 0.00265 0.00295 0.00351 Eigenvalues --- 0.00432 0.00514 0.00752 0.00831 0.01020 Eigenvalues --- 0.01360 0.01552 0.01654 0.01827 0.01871 Eigenvalues --- 0.01959 0.02083 0.02099 0.02129 0.02139 Eigenvalues --- 0.02180 0.02207 0.02207 0.02248 0.02269 Eigenvalues --- 0.02331 0.02346 0.02397 0.02441 0.02633 Eigenvalues --- 0.02695 0.03346 0.03559 0.03798 0.04289 Eigenvalues --- 0.04579 0.04705 0.04957 0.05051 0.05293 Eigenvalues --- 0.05485 0.05597 0.05816 0.06018 0.07133 Eigenvalues --- 0.07407 0.08031 0.08239 0.09256 0.10819 Eigenvalues --- 0.11186 0.12005 0.12752 0.14068 0.14662 Eigenvalues --- 0.14810 0.15196 0.15541 0.15666 0.15787 Eigenvalues --- 0.15900 0.15945 0.16030 0.16071 0.16981 Eigenvalues --- 0.17765 0.18399 0.19871 0.20187 0.20448 Eigenvalues --- 0.20697 0.21335 0.21687 0.22214 0.22652 Eigenvalues --- 0.22814 0.23079 0.23309 0.23570 0.23851 Eigenvalues --- 0.23954 0.24445 0.25008 0.25375 0.26128 Eigenvalues --- 0.27507 0.28011 0.28258 0.30013 0.31213 Eigenvalues --- 0.31839 0.32431 0.33121 0.34060 0.34267 Eigenvalues --- 0.34376 0.34562 0.34715 0.35437 0.35482 Eigenvalues --- 0.35515 0.35533 0.35672 0.35841 0.35964 Eigenvalues --- 0.36140 0.36317 0.36676 0.36973 0.37504 Eigenvalues --- 0.37986 0.38247 0.39024 0.39468 0.41601 Eigenvalues --- 0.42240 0.42518 0.43412 0.44199 0.44579 Eigenvalues --- 0.44727 0.46307 0.46646 0.47393 0.47886 Eigenvalues --- 0.48058 0.48512 0.49315 0.50384 0.51072 Eigenvalues --- 0.52177 0.52675 0.53489 0.55601 0.57692 Eigenvalues --- 0.62008 0.62992 1.25481 Eigenvalue 1 is 6.10D-08 Eigenvector: A85 D61 D101 D58 D62 1 -0.19463 -0.19076 0.18966 -0.18819 -0.18673 D59 D60 D57 D68 D76 1 -0.18416 -0.17150 -0.16893 0.16259 0.16188 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 RFO step: Lambda=-5.49817980D-10. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.04189 -0.04189 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00038825 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28310 0.00000 -0.00000 0.00016 0.00016 3.28326 R2 3.25236 0.00000 0.00000 -0.00008 -0.00008 3.25228 R3 2.56799 -0.00000 0.00000 0.00010 0.00010 2.56810 R4 2.53436 0.00000 -0.00000 -0.00005 -0.00005 2.53431 R5 2.65095 0.00000 -0.00000 0.00002 0.00002 2.65097 R6 1.84004 0.00000 0.00000 0.00005 0.00005 1.84009 R7 2.55414 0.00000 -0.00000 0.00002 0.00002 2.55416 R8 2.54571 -0.00000 0.00000 0.00006 0.00006 2.54577 R9 2.72666 0.00000 -0.00000 0.00004 0.00004 2.72669 R10 2.48937 -0.00000 0.00000 0.00001 0.00002 2.48938 R11 2.56826 0.00000 -0.00000 -0.00003 -0.00003 2.56823 R12 2.48546 0.00000 0.00000 -0.00010 -0.00010 2.48536 R13 2.45421 -0.00000 0.00000 -0.00011 -0.00011 2.45411 R14 2.60921 0.00000 -0.00000 -0.00001 -0.00001 2.60920 R15 2.18567 -0.00000 -0.00000 0.00001 0.00001 2.18568 R16 2.04181 0.00000 -0.00000 -0.00001 -0.00001 2.04180 R17 2.04206 -0.00000 0.00000 -0.00012 -0.00012 2.04193 R18 2.93058 0.00000 0.00000 0.00010 0.00010 2.93068 R19 2.06057 -0.00000 0.00000 0.00009 0.00009 2.06067 R20 2.05881 0.00000 -0.00000 0.00008 0.00008 2.05888 R21 2.95056 0.00000 -0.00000 0.00001 0.00001 2.95057 R22 2.87828 0.00000 -0.00000 -0.00019 -0.00019 2.87809 R23 2.89797 -0.00000 -0.00000 -0.00002 -0.00002 2.89796 R24 2.84359 0.00000 -0.00000 0.00012 0.00012 2.84371 R25 2.06386 -0.00000 -0.00000 0.00005 0.00005 2.06391 R26 2.06136 -0.00000 -0.00000 -0.00004 -0.00004 2.06132 R27 2.06391 -0.00000 0.00000 -0.00002 -0.00002 2.06390 R28 2.06258 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 0.00000 0.00000 0.00001 0.00001 2.57711 R30 2.03926 0.00000 0.00000 0.00006 0.00006 2.03932 R31 2.78286 0.00000 -0.00000 -0.00002 -0.00002 2.78283 R32 2.71121 -0.00000 0.00000 -0.00003 -0.00003 2.71118 R33 2.64195 0.00000 -0.00000 -0.00006 -0.00006 2.64188 R34 2.64076 -0.00000 0.00000 -0.00007 -0.00007 2.64069 R35 2.61441 -0.00000 0.00000 -0.00004 -0.00004 2.61437 R36 2.04903 0.00000 0.00000 0.00003 0.00003 2.04906 R37 2.64087 -0.00000 0.00000 0.00004 0.00004 2.64091 R38 2.04821 -0.00000 0.00000 -0.00001 -0.00001 2.04821 R39 2.63930 -0.00000 0.00000 -0.00004 -0.00004 2.63926 R40 2.61617 -0.00000 0.00000 0.00001 0.00001 2.61618 R41 2.04824 -0.00000 0.00000 0.00001 0.00001 2.04824 R42 2.04645 0.00000 0.00000 -0.00001 -0.00001 2.04644 R43 2.62958 -0.00000 -0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 -0.00000 -0.00000 -0.00008 -0.00009 2.63045 R45 2.61577 -0.00000 -0.00000 -0.00007 -0.00007 2.61571 R46 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 -0.00000 -0.00000 -0.00005 -0.00005 2.61479 R48 2.62515 -0.00000 -0.00000 -0.00007 -0.00007 2.62508 R49 2.04654 0.00000 -0.00000 -0.00002 -0.00002 2.04652 R50 2.61111 -0.00000 -0.00000 -0.00004 -0.00004 2.61107 R51 2.04715 0.00000 0.00000 -0.00002 -0.00002 2.04713 A1 1.55984 -0.00000 0.00000 0.00002 0.00002 1.55986 A2 1.87128 0.00000 -0.00000 0.00016 0.00016 1.87144 A3 1.91139 -0.00000 -0.00000 -0.00006 -0.00006 1.91133 A4 2.10248 0.00000 0.00000 0.00010 0.00010 2.10258 A5 2.26616 -0.00000 -0.00000 -0.00005 -0.00006 2.26610 A6 1.78736 -0.00000 0.00000 0.00002 0.00002 1.78738 A7 1.78767 -0.00000 0.00000 0.00003 0.00003 1.78770 A8 1.96260 0.00000 0.00000 0.00005 0.00005 1.96265 A9 2.00995 0.00000 -0.00000 -0.00002 -0.00002 2.00993 A10 2.12365 -0.00000 -0.00000 0.00006 0.00006 2.12371 A11 2.14957 -0.00000 0.00000 -0.00004 -0.00004 2.14953 A12 1.92835 0.00000 -0.00000 0.00003 0.00003 1.92838 A13 2.14303 -0.00000 -0.00000 -0.00005 -0.00005 2.14298 A14 2.21181 -0.00000 0.00000 0.00002 0.00002 2.21183 A15 1.95292 -0.00000 -0.00000 0.00001 0.00001 1.95294 A16 1.91094 0.00000 0.00000 -0.00003 -0.00002 1.91092 A17 1.85398 -0.00000 0.00000 0.00004 0.00005 1.85402 A18 1.92480 -0.00000 0.00000 -0.00001 -0.00001 1.92479 A19 1.91804 0.00000 0.00000 0.00006 0.00006 1.91810 A20 1.90135 -0.00000 -0.00000 -0.00009 -0.00009 1.90126 A21 1.91807 -0.00000 -0.00000 -0.00021 -0.00021 1.91786 A22 1.92543 -0.00000 0.00000 0.00000 0.00000 1.92543 A23 1.86600 0.00000 0.00000 -0.00007 -0.00007 1.86594 A24 1.91940 0.00000 -0.00000 0.00022 0.00022 1.91962 A25 1.90638 -0.00000 -0.00000 0.00005 0.00005 1.90643 A26 1.92783 -0.00000 0.00000 -0.00001 -0.00001 1.92782 A27 1.93838 -0.00000 0.00000 0.00004 0.00004 1.93842 A28 1.92828 0.00000 0.00000 -0.00010 -0.00010 1.92818 A29 1.88523 -0.00000 -0.00000 0.00018 0.00018 1.88542 A30 1.91052 -0.00000 0.00000 -0.00020 -0.00020 1.91032 A31 1.90814 0.00000 -0.00000 -0.00002 -0.00002 1.90812 A32 1.89247 0.00000 -0.00000 0.00010 0.00010 1.89258 A33 1.91399 -0.00000 0.00000 0.00011 0.00011 1.91410 A34 1.93144 0.00000 0.00000 -0.00005 -0.00005 1.93139 A35 1.93000 -0.00000 -0.00000 0.00005 0.00005 1.93005 A36 1.90149 0.00000 0.00000 0.00001 0.00001 1.90150 A37 1.89358 0.00000 -0.00000 -0.00011 -0.00011 1.89346 A38 1.89262 0.00000 0.00000 -0.00000 -0.00000 1.89262 A39 1.98376 0.00000 0.00000 -0.00007 -0.00007 1.98369 A40 2.13780 -0.00000 0.00000 0.00002 0.00002 2.13782 A41 2.16148 0.00000 -0.00000 0.00005 0.00005 2.16153 A42 1.92862 -0.00000 -0.00000 -0.00002 -0.00002 1.92859 A43 2.11513 0.00000 0.00000 -0.00013 -0.00013 2.11500 A44 2.23918 -0.00000 -0.00000 0.00015 0.00015 2.23934 A45 1.98988 0.00000 0.00000 0.00002 0.00002 1.98989 A46 2.08302 0.00000 0.00000 -0.00000 -0.00000 2.08302 A47 2.21023 -0.00000 -0.00000 -0.00002 -0.00002 2.21021 A48 2.11537 -0.00000 -0.00000 0.00004 0.00004 2.11542 A49 2.09193 0.00000 -0.00000 -0.00004 -0.00004 2.09189 A50 2.07588 0.00000 0.00000 -0.00001 -0.00000 2.07588 A51 2.10804 -0.00000 -0.00000 0.00001 0.00000 2.10805 A52 2.09622 -0.00000 -0.00000 0.00007 0.00007 2.09630 A53 2.07873 0.00000 0.00000 -0.00008 -0.00008 2.07866 A54 2.09142 -0.00000 -0.00000 0.00002 0.00002 2.09144 A55 2.10213 -0.00000 0.00000 -0.00002 -0.00002 2.10211 A56 2.08959 0.00000 0.00000 -0.00000 -0.00000 2.08959 A57 2.09402 -0.00000 -0.00000 -0.00007 -0.00008 2.09395 A58 2.09750 -0.00000 0.00000 0.00012 0.00012 2.09763 A59 2.09166 0.00000 0.00000 -0.00005 -0.00005 2.09161 A60 2.09290 0.00000 -0.00000 0.00000 0.00000 2.09290 A61 2.08973 0.00000 0.00000 0.00005 0.00005 2.08978 A62 2.10055 -0.00000 0.00000 -0.00005 -0.00005 2.10050 A63 2.10640 -0.00000 -0.00000 0.00002 0.00002 2.10642 A64 2.08099 0.00000 0.00000 0.00006 0.00006 2.08105 A65 2.09578 0.00000 0.00000 -0.00008 -0.00008 2.09570 A66 2.10508 0.00000 0.00000 0.00005 0.00005 2.10513 A67 2.13234 -0.00000 -0.00000 0.00000 0.00000 2.13234 A68 2.04530 -0.00000 -0.00000 -0.00005 -0.00005 2.04526 A69 2.09118 -0.00000 0.00000 -0.00003 -0.00003 2.09115 A70 2.09001 0.00000 0.00000 0.00005 0.00005 2.09006 A71 2.10194 0.00000 -0.00000 -0.00002 -0.00002 2.10192 A72 2.07174 -0.00000 -0.00000 -0.00003 -0.00003 2.07170 A73 2.07411 -0.00000 -0.00000 -0.00001 -0.00001 2.07410 A74 2.13734 0.00000 0.00000 0.00004 0.00004 2.13738 A75 2.06441 -0.00000 -0.00000 0.00001 0.00001 2.06442 A76 2.09257 0.00000 -0.00000 -0.00001 -0.00001 2.09255 A77 2.12621 -0.00000 0.00000 0.00000 0.00000 2.12621 A78 2.07805 -0.00000 -0.00000 -0.00006 -0.00007 2.07798 A79 2.12719 -0.00000 0.00000 0.00008 0.00008 2.12727 A80 2.07795 0.00000 -0.00000 -0.00001 -0.00002 2.07793 A81 2.07979 0.00000 -0.00000 -0.00014 -0.00015 2.07965 A82 2.05327 -0.00000 -0.00000 0.00006 0.00006 2.05333 A83 2.15009 0.00000 0.00000 0.00009 0.00009 2.15018 A84 3.13949 0.00000 -0.00000 0.00007 0.00006 3.13955 A85 3.14454 -0.00000 0.00001 0.00046 0.00047 3.14501 D1 -0.00089 0.00000 -0.00001 0.00010 0.00009 -0.00079 D2 3.12335 -0.00000 0.00001 -0.00027 -0.00026 3.12309 D3 0.00786 -0.00000 0.00000 -0.00002 -0.00001 0.00785 D4 -3.11157 -0.00000 0.00000 -0.00001 -0.00000 -3.11157 D5 1.15828 0.00000 -0.00001 0.00033 0.00033 1.15861 D6 -0.96100 -0.00000 -0.00001 0.00019 0.00018 -0.96082 D7 -3.05787 0.00000 -0.00001 0.00024 0.00024 -3.05763 D8 0.00897 -0.00000 -0.00000 0.00001 0.00001 0.00898 D9 3.07333 0.00000 0.00000 -0.00009 -0.00009 3.07324 D10 -0.01113 0.00000 -0.00000 0.00004 0.00004 -0.01108 D11 3.13155 -0.00000 0.00001 -0.00000 0.00000 3.13155 D12 -3.06599 0.00000 -0.00001 0.00015 0.00014 -3.06585 D13 0.07669 -0.00000 -0.00000 0.00010 0.00010 0.07679 D14 -1.59052 -0.00000 0.00000 -0.00005 -0.00005 -1.59057 D15 2.55318 0.00000 0.00000 -0.00003 -0.00003 2.55314 D16 0.50263 0.00000 0.00000 0.00006 0.00006 0.50269 D17 1.45621 -0.00000 0.00001 -0.00017 -0.00017 1.45604 D18 -0.68328 0.00000 0.00001 -0.00015 -0.00015 -0.68343 D19 -2.73383 0.00000 0.00001 -0.00006 -0.00005 -2.73388 D20 -0.00429 -0.00000 0.00000 -0.00007 -0.00006 -0.00435 D21 3.13073 0.00000 0.00000 0.00012 0.00013 3.13086 D22 -0.00209 0.00000 -0.00000 0.00009 0.00009 -0.00200 D23 -3.13700 0.00000 -0.00000 -0.00010 -0.00010 -3.13710 D24 0.00782 -0.00000 0.00000 -0.00008 -0.00007 0.00775 D25 -3.13491 -0.00000 -0.00000 -0.00003 -0.00003 -3.13494 D26 -0.00636 -0.00000 0.00001 -0.00015 -0.00014 -0.00650 D27 -3.13032 0.00000 -0.00001 0.00022 0.00021 -3.13011 D28 0.01278 -0.00000 -0.00000 0.00014 0.00014 0.01292 D29 -3.13989 0.00000 0.00000 -0.00003 -0.00003 -3.13992 D30 0.88829 0.00000 -0.00000 -0.00020 -0.00020 0.88808 D31 3.01117 0.00000 -0.00000 -0.00019 -0.00019 3.01098 D32 -1.15367 -0.00000 -0.00000 -0.00003 -0.00003 -1.15371 D33 3.01986 -0.00000 0.00000 -0.00023 -0.00023 3.01963 D34 -1.14044 -0.00000 0.00000 -0.00022 -0.00022 -1.14066 D35 0.97791 -0.00000 0.00000 -0.00006 -0.00006 0.97784 D36 -1.16692 0.00000 -0.00000 -0.00031 -0.00031 -1.16723 D37 0.95596 0.00000 -0.00000 -0.00029 -0.00030 0.95567 D38 3.07431 -0.00000 -0.00000 -0.00014 -0.00014 3.07417 D39 -1.01745 0.00000 -0.00000 0.00028 0.00028 -1.01717 D40 1.10609 -0.00000 0.00000 -0.00001 -0.00001 1.10607 D41 -3.10977 0.00000 0.00000 0.00016 0.00016 -3.10961 D42 -3.13594 0.00000 -0.00000 0.00039 0.00039 -3.13555 D43 -1.01240 -0.00000 0.00000 0.00009 0.00010 -1.01230 D44 1.05493 -0.00000 0.00000 0.00027 0.00027 1.05520 D45 1.04179 0.00000 -0.00000 0.00019 0.00018 1.04198 D46 -3.11786 -0.00000 0.00000 -0.00011 -0.00010 -3.11796 D47 -1.05053 0.00000 0.00000 0.00007 0.00007 -1.05046 D48 -0.03146 -0.00000 -0.00000 0.00027 0.00027 -0.03119 D49 -3.13954 -0.00000 -0.00001 0.00009 0.00008 -3.13946 D50 2.04318 -0.00000 -0.00000 0.00002 0.00002 2.04320 D51 -1.06490 -0.00000 -0.00001 -0.00017 -0.00017 -1.06507 D52 -2.12679 0.00000 -0.00000 0.00032 0.00032 -2.12647 D53 1.04832 0.00000 -0.00001 0.00014 0.00013 1.04845 D54 0.99093 0.00000 -0.00001 0.00015 0.00015 0.99108 D55 3.08912 0.00000 -0.00000 0.00020 0.00019 3.08931 D56 -1.09654 0.00000 -0.00000 0.00019 0.00019 -1.09635 D57 -1.14295 -0.00000 -0.00001 0.00039 0.00038 -1.14257 D58 0.95524 -0.00000 -0.00001 0.00043 0.00042 0.95567 D59 3.05277 -0.00000 -0.00001 0.00043 0.00042 3.05319 D60 3.06956 -0.00000 -0.00001 0.00039 0.00038 3.06994 D61 -1.11543 -0.00000 -0.00001 0.00043 0.00043 -1.11500 D62 0.98209 0.00000 -0.00001 0.00043 0.00042 0.98252 D63 2.39217 0.00000 -0.00000 0.00023 0.00023 2.39239 D64 -0.76856 -0.00000 0.00001 -0.00017 -0.00016 -0.76873 D65 -1.75111 0.00000 -0.00000 0.00008 0.00008 -1.75103 D66 1.37134 -0.00000 0.00001 -0.00032 -0.00031 1.37103 D67 0.32926 0.00000 -0.00000 0.00000 -0.00000 0.32926 D68 -2.83147 -0.00000 0.00001 -0.00040 -0.00039 -2.83186 D69 -0.01317 0.00000 -0.00000 -0.00006 -0.00007 -0.01323 D70 3.14046 0.00000 -0.00001 0.00012 0.00011 3.14057 D71 3.10427 0.00000 -0.00000 -0.00008 -0.00008 3.10419 D72 -0.02529 -0.00000 -0.00001 0.00011 0.00010 -0.02519 D73 2.85366 -0.00000 -0.00000 -0.00009 -0.00009 2.85357 D74 -0.28890 0.00000 -0.00000 -0.00016 -0.00016 -0.28907 D75 -0.30054 0.00000 -0.00000 -0.00028 -0.00028 -0.30082 D76 2.84008 0.00000 0.00000 -0.00035 -0.00035 2.83973 D77 3.12811 0.00000 0.00000 -0.00030 -0.00030 3.12781 D78 -0.03432 -0.00000 -0.00000 -0.00009 -0.00009 -0.03441 D79 -0.01252 -0.00000 0.00000 -0.00023 -0.00023 -0.01275 D80 3.10824 -0.00000 -0.00000 -0.00002 -0.00002 3.10821 D81 -3.13129 0.00000 0.00000 0.00015 0.00015 -3.13114 D82 0.00515 -0.00000 -0.00001 0.00022 0.00022 0.00537 D83 0.00935 0.00000 0.00000 0.00008 0.00008 0.00943 D84 -3.13739 0.00000 -0.00000 0.00015 0.00015 -3.13724 D85 0.00666 -0.00000 -0.00000 0.00022 0.00022 0.00688 D86 3.13846 -0.00000 -0.00000 0.00009 0.00009 3.13854 D87 -3.11430 0.00000 0.00000 0.00001 0.00002 -3.11429 D88 0.01749 0.00000 0.00000 -0.00012 -0.00012 0.01737 D89 3.14111 0.00000 -0.00000 -0.00011 -0.00011 3.14101 D90 0.00250 0.00000 0.00000 -0.00007 -0.00006 0.00244 D91 0.00925 0.00000 -0.00000 0.00003 0.00002 0.00927 D92 -3.12936 0.00000 0.00000 0.00006 0.00007 -3.12929 D93 3.13895 -0.00000 0.00001 -0.00004 -0.00004 3.13892 D94 -0.00106 -0.00000 0.00001 0.00002 0.00002 -0.00103 D95 -0.00563 0.00000 0.00000 -0.00008 -0.00008 -0.00571 D96 3.13755 0.00000 0.00000 -0.00002 -0.00002 3.13753 D97 -0.00038 -0.00000 -0.00001 0.00008 0.00007 -0.00030 D98 -3.13677 -0.00000 0.00000 -0.00000 0.00000 -3.13677 D99 3.13963 -0.00000 -0.00001 0.00002 0.00001 3.13964 D100 0.00323 -0.00000 0.00000 -0.00006 -0.00006 0.00317 D101 -3.11103 -0.00000 -0.00001 -0.00046 -0.00047 -3.11150 D102 0.01925 -0.00000 -0.00000 -0.00025 -0.00026 0.01900 D103 -0.00132 -0.00000 -0.00000 -0.00029 -0.00029 -0.00161 D104 3.12896 -0.00000 0.00000 -0.00008 -0.00007 3.12888 D105 -0.02425 -0.00000 0.00001 0.00022 0.00023 -0.02402 D106 3.10846 0.00000 0.00000 0.00030 0.00031 3.10877 D107 -3.13342 -0.00000 0.00000 0.00004 0.00004 -3.13338 D108 -0.00070 0.00000 0.00000 0.00012 0.00012 -0.00058 D109 -3.14079 0.00000 0.00000 0.00029 0.00029 -3.14050 D110 0.00247 -0.00000 0.00000 0.00027 0.00027 0.00274 D111 0.01219 0.00000 -0.00000 0.00008 0.00008 0.01227 D112 -3.12774 -0.00000 -0.00000 0.00006 0.00006 -3.12768 D113 -3.14142 -0.00000 -0.00000 -0.00009 -0.00009 -3.14151 D114 -0.00177 -0.00000 -0.00000 -0.00038 -0.00038 -0.00215 D115 -0.00149 0.00000 0.00000 -0.00007 -0.00007 -0.00156 D116 3.13816 0.00000 -0.00000 -0.00036 -0.00036 3.13780 D117 -0.00055 -0.00000 -0.00000 -0.00010 -0.00010 -0.00065 D118 3.14123 -0.00000 -0.00000 -0.00021 -0.00022 3.14102 D119 -3.14016 0.00000 0.00000 0.00019 0.00019 -3.13997 D120 0.00162 -0.00000 -0.00000 0.00008 0.00008 0.00170 D121 3.13450 0.00000 -0.00000 0.00016 0.00015 3.13465 D122 0.00166 -0.00000 0.00000 0.00007 0.00007 0.00173 D123 -0.00728 0.00000 -0.00000 0.00027 0.00027 -0.00701 D124 -3.14012 -0.00000 0.00000 0.00018 0.00019 -3.13993 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001795 0.000006 NO RMS Displacement 0.000388 0.000004 NO Predicted change in Energy=-1.003102D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003852 7.876148 6.631032 2 9 0 -2.036936 10.799154 2.860022 3 9 0 2.341641 9.516119 -0.057569 4 8 0 1.068397 8.394600 4.422669 5 7 0 1.132529 11.116479 5.112717 6 7 0 2.111598 10.810182 5.992737 7 7 0 2.806598 12.409995 4.556685 8 7 0 -0.505599 7.375805 6.475107 9 7 0 3.789573 4.381725 12.017523 10 6 0 3.088159 11.611937 5.620096 11 6 0 1.571909 12.065014 4.262967 12 6 0 -0.112612 10.387415 5.120511 13 6 0 -0.074038 9.166753 4.164670 14 6 0 -1.363330 8.305154 4.347070 15 6 0 -1.346819 7.085020 3.418239 16 6 0 -1.492505 7.846657 5.774516 17 6 0 -2.215765 7.206167 8.006530 18 6 0 -0.890203 7.013235 7.750659 19 6 0 3.003152 4.831480 11.298482 20 6 0 0.112426 6.461410 8.677379 21 6 0 -0.129223 6.399581 10.052971 22 6 0 0.812317 5.864522 10.913892 23 6 0 2.024261 5.386312 10.408377 24 6 0 2.280147 5.453580 9.037031 25 6 0 1.330292 5.987157 8.182810 26 6 0 0.038757 9.658311 2.727578 27 6 0 1.154979 9.346394 1.957472 28 6 0 1.256887 9.831618 0.665147 29 6 0 0.282947 10.630716 0.092895 30 6 0 -0.835742 10.950459 0.851837 31 6 0 -0.934537 10.461813 2.140482 32 1 0 4.037421 11.627767 6.135917 33 1 0 0.962699 12.462255 3.463819 34 1 0 0.964525 8.014578 5.313147 35 1 0 -2.225149 8.931274 4.106060 36 1 0 -2.763799 6.974872 8.906946 37 1 0 -1.054765 6.790501 10.460766 38 1 0 0.620385 5.821893 11.979775 39 1 0 3.222226 5.085657 8.647255 40 1 0 1.524164 6.036478 7.118519 41 1 0 1.942019 8.734833 2.376463 42 1 0 0.407019 10.990474 -0.921010 43 1 0 -1.632946 11.571916 0.462240 44 1 0 -0.928051 11.057176 4.845591 45 1 0 -0.261974 10.050882 6.145927 46 1 0 -0.449286 6.493802 3.604633 47 1 0 -2.225489 6.459122 3.588588 48 1 0 -1.343767 7.398617 2.372793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.868204 0.000000 3 F 8.717866 5.415760 0.000000 4 O 4.661424 4.226919 4.790771 0.000000 5 N 5.469431 3.901389 5.545716 2.808719 0.000000 6 N 5.931593 5.198496 6.191423 3.064052 1.351603 7 N 7.656371 5.378968 5.466448 4.377522 2.187433 8 N 2.552630 5.208949 7.440670 2.779912 4.304906 9 N 9.347507 12.609180 13.200998 9.010537 10.004656 10 C 7.217389 5.877519 6.098002 3.983030 2.080241 11 C 6.640174 4.073625 5.075075 3.708229 1.347162 12 C 4.116722 2.997059 5.796122 2.419313 1.442904 13 C 4.041338 2.867021 4.876973 1.402834 2.481135 14 C 2.844616 2.980787 5.881675 2.434546 3.836545 15 C 3.700497 3.818725 5.621051 2.925260 5.027035 16 C 1.737428 4.184247 7.176420 2.947195 4.245059 17 C 1.721032 6.279179 9.546493 5.004214 5.905571 18 C 2.542772 6.290191 8.813493 4.101195 5.280795 19 C 8.193850 11.498836 12.302168 7.982225 9.014663 20 C 3.987506 7.568185 9.518401 4.770080 5.951227 21 C 4.706740 8.644890 10.864667 6.092183 6.946024 22 C 6.078871 9.865782 11.663874 6.971575 7.831937 23 C 6.763840 10.137546 11.255757 6.766991 7.853281 24 C 6.291130 9.239470 9.960912 5.604487 6.984676 25 C 4.976053 7.926261 9.021100 4.472475 5.981182 26 C 5.260279 2.372250 3.616702 2.351692 3.001912 27 C 6.426481 3.621247 2.344646 2.643975 3.617911 28 C 7.587460 4.074663 1.341100 4.027347 4.631113 29 C 7.819074 3.614861 2.345888 4.935999 5.114329 30 C 6.895737 2.344903 3.602792 4.786335 4.696461 31 C 5.579675 1.358978 4.056982 3.673349 3.679066 32 H 7.993704 6.950964 6.759734 4.712079 3.121979 33 H 6.840844 3.482568 4.793890 4.180476 2.135139 34 H 4.183778 4.772888 5.744186 0.973734 3.112907 35 H 2.845198 2.253222 6.207530 3.351971 4.130675 36 H 2.459616 7.191576 10.624782 6.067133 6.835968 37 H 4.432203 8.649004 11.384197 6.598452 7.218031 38 H 6.779683 10.724009 12.708567 7.995586 8.686278 39 H 7.114494 9.684776 9.807058 5.782318 7.295931 40 H 4.911716 7.314322 8.017008 3.610550 5.475676 41 H 6.580299 4.508585 2.587396 2.250762 3.716799 42 H 8.852481 4.506187 2.581088 5.977532 6.078495 43 H 7.320661 2.551417 4.504869 5.751312 5.429752 44 H 4.197105 2.288817 6.091529 3.354695 2.078668 45 H 3.533085 3.808881 6.748937 2.735466 2.036580 46 H 4.194732 4.648778 5.507758 2.566239 5.113277 47 H 3.445327 4.404797 6.595329 3.910429 5.940557 48 H 4.595272 3.504501 4.896193 3.318511 5.240393 6 7 8 9 10 6 N 0.000000 7 N 2.259352 0.000000 8 N 4.344806 6.324086 0.000000 9 N 8.968762 11.003793 7.624395 0.000000 10 C 1.317325 1.359050 5.620583 9.679618 0.000000 11 C 2.204080 1.315196 5.585542 11.139304 2.084728 12 C 2.426236 3.595903 3.325532 9.943044 3.463232 13 C 3.289330 4.355498 2.954972 9.974532 4.254020 14 C 4.588955 5.855080 2.475466 10.039002 5.689567 15 C 5.697851 6.848525 3.183810 10.374874 6.708963 16 C 4.671152 6.386663 1.298658 8.881511 5.931582 17 C 5.980832 8.012827 2.301891 7.754329 7.296402 18 C 5.149553 7.279617 1.380728 6.857936 6.443192 19 C 8.043052 10.145164 6.484588 1.156615 8.844540 20 C 5.487787 7.721681 2.463347 5.385449 6.688041 21 C 6.400014 8.657556 3.727705 4.825782 7.561123 22 C 7.096862 9.339939 4.870698 3.504389 8.138582 23 C 6.994560 9.175319 5.082213 2.591308 7.925775 24 C 6.163548 8.291102 4.244855 3.508642 7.088983 25 C 5.354291 7.522042 2.866198 4.830166 6.426177 26 C 4.035435 4.310260 4.421553 11.323164 4.634886 27 C 4.397859 4.343894 5.200939 11.523613 4.720667 28 C 5.483733 4.918710 6.549275 12.844932 5.574461 29 C 6.179345 5.427713 7.207556 13.911975 6.275505 30 C 5.927507 5.396553 6.671455 13.755521 6.210544 31 C 4.923430 4.861023 5.338202 12.523603 5.441745 32 H 2.097079 2.149600 6.231634 9.335943 1.080472 33 H 3.231833 2.144074 6.090626 12.101737 3.144862 34 H 3.097260 4.825470 1.979759 8.131861 4.188679 35 H 5.088931 6.133763 3.314923 10.930074 6.140806 36 H 6.853591 8.915978 3.342762 7.703686 8.157890 37 H 6.793156 9.019258 4.065666 5.629681 7.990128 38 H 7.934190 10.162917 5.829567 3.481273 8.947627 39 H 6.407039 8.399491 4.884638 3.489429 7.195415 40 H 4.939707 6.987800 2.515495 5.645399 5.981395 41 H 4.172920 4.359780 4.963534 10.738391 4.484698 42 H 7.123061 6.146395 8.282587 14.917201 7.096535 43 H 6.722220 6.097246 7.418411 14.650158 6.992419 44 H 3.258284 3.982611 4.047997 10.874476 4.127659 45 H 2.496767 4.184165 2.706242 9.112080 3.733200 46 H 5.558084 6.819716 3.003451 9.654300 6.539948 47 H 6.597118 7.853152 3.482860 10.561415 7.675505 48 H 6.056593 6.863587 4.187126 11.334621 6.923801 11 12 13 14 15 11 C 0.000000 12 C 2.527317 0.000000 13 C 3.334475 1.550850 0.000000 14 C 4.770665 2.549179 1.561376 0.000000 15 C 5.833770 3.914946 2.551615 1.533534 0.000000 16 C 5.428623 2.964334 2.519188 1.504829 2.480596 17 C 7.208962 4.782541 4.815681 3.914852 4.671419 18 C 6.614110 4.348265 4.261816 3.671147 4.357007 19 C 10.191709 8.873766 8.896908 8.913737 9.278950 20 C 7.281312 5.302402 5.264807 4.932426 5.493344 21 C 8.277386 6.342890 6.506333 6.140972 6.780267 22 C 9.124576 7.407788 7.565868 7.335754 7.895334 23 C 9.087119 7.585432 7.594634 7.532254 7.944294 24 C 8.185618 6.738483 6.562755 6.588030 6.883844 25 C 7.236290 5.551749 5.312949 5.228921 5.574348 26 C 3.240400 2.506119 1.523018 2.533701 3.003108 27 C 3.588877 3.563050 2.532682 3.624395 3.675138 28 C 4.246364 4.694114 3.802640 4.769926 4.680021 29 C 4.594359 5.049018 4.341656 5.120202 5.126988 30 C 4.321438 4.365949 3.838836 4.415047 4.667895 31 C 3.654787 3.092195 2.552445 3.115136 3.633919 32 H 3.126960 4.448854 5.181362 6.588463 7.550653 33 H 1.080545 2.864592 3.525103 4.844794 5.852402 34 H 4.228218 2.612985 1.930058 2.537056 3.130026 35 H 4.925707 2.759034 2.164755 1.092174 2.157132 36 H 8.140912 5.745549 5.876082 4.952114 5.669733 37 H 8.551761 6.507209 6.800678 6.306081 7.054730 38 H 9.971513 8.272290 8.529137 8.268004 8.874980 39 H 8.405768 7.188025 6.900309 7.062866 7.226079 40 H 6.670809 5.059814 4.591088 4.600592 4.799380 41 H 3.845254 3.805566 2.729235 3.872112 3.824086 42 H 5.420814 6.093741 5.424160 6.172337 6.095703 43 H 4.995975 5.041225 4.682199 5.082945 5.380709 44 H 2.757714 1.090459 2.183275 2.830479 4.241546 45 H 3.311403 1.089514 2.177701 2.737962 4.172949 46 H 5.962972 4.191832 2.756650 2.160483 1.090801 47 H 6.804486 4.716197 3.505976 2.174039 1.092167 48 H 5.818005 4.242477 2.819457 2.172548 1.091472 16 17 18 19 20 16 C 0.000000 17 C 2.432122 0.000000 18 C 2.227666 1.363747 0.000000 19 C 7.734108 6.611594 5.701344 0.000000 20 C 3.594624 2.534793 1.472612 4.228847 0.000000 21 C 4.717811 3.031857 2.501260 3.717796 1.398024 22 C 5.971118 4.407045 3.771494 2.452517 2.418287 23 C 6.316138 5.201783 4.266666 1.434697 2.794154 24 C 5.532064 4.934239 3.760107 2.454364 2.417454 25 C 4.150398 3.753875 2.483987 3.720412 1.397395 26 C 3.861436 6.242052 5.752454 10.273574 6.754682 27 C 4.881415 7.248006 6.571713 10.538248 7.386961 28 C 6.132282 8.535116 7.921979 11.879337 8.767209 29 C 6.571456 8.977567 8.550075 12.907201 9.544923 30 C 5.856424 8.192303 7.943453 12.700843 9.071367 31 C 4.511827 6.830176 6.585495 11.448800 7.735010 32 H 6.708762 7.883659 6.941381 8.597169 6.968204 33 H 5.715864 7.639720 7.176493 11.125382 7.994643 34 H 2.505605 4.245242 3.222447 7.079007 3.802165 35 H 2.120591 4.264944 4.329440 9.791546 5.697494 36 H 3.491177 1.079161 2.202007 6.600856 2.930702 37 H 4.823693 2.746629 2.724219 4.583255 2.156642 38 H 6.860700 5.074114 4.646138 2.668830 3.401885 39 H 6.172879 5.871867 4.629418 2.672379 3.400655 40 H 3.766083 4.017934 2.680079 4.594727 2.145603 41 H 4.912390 7.163912 6.314060 9.796152 6.943875 42 H 7.636875 10.044946 9.628035 13.927997 10.617358 43 H 6.489804 8.735889 8.628690 13.577593 9.831180 44 H 3.389534 5.145874 4.979388 9.790478 6.073406 45 H 2.551619 3.920656 3.492439 8.028202 4.408258 46 H 2.761687 4.796311 4.201636 8.595228 5.103853 47 H 2.690873 4.480667 4.406003 9.456763 5.600146 48 H 3.434325 5.704070 5.410701 10.254454 6.538093 21 22 23 24 25 21 C 0.000000 22 C 1.383464 0.000000 23 C 2.406350 1.397511 0.000000 24 C 2.780668 2.417851 1.396636 0.000000 25 C 2.407858 2.782471 2.407437 1.384422 0.000000 26 C 8.019284 9.055770 9.010375 7.906503 6.701119 27 C 8.710337 9.615525 9.373137 8.157215 7.076019 28 C 10.091155 10.998740 10.736859 9.502774 8.443964 29 C 10.829381 11.835996 11.702354 10.525641 9.386495 30 C 10.289340 11.394201 11.422206 10.340302 9.114233 31 C 8.930719 10.057799 10.142647 9.109280 7.852498 32 H 7.748429 8.151401 7.827035 7.044505 6.582917 33 H 9.020268 9.952703 9.971097 9.050851 8.020655 34 H 5.125468 6.001187 5.830281 4.707110 3.532589 35 H 6.794713 8.060877 8.387099 7.530374 6.158643 36 H 2.930072 4.248449 5.263395 5.269976 4.273352 37 H 1.084317 2.132782 3.384507 3.864715 3.394546 38 H 2.146674 1.083864 2.151718 3.398559 3.866293 39 H 3.864536 3.398814 2.151061 1.083884 2.146584 40 H 3.387704 3.865378 3.390572 2.142888 1.082928 41 H 8.286870 9.077588 8.702355 7.432639 6.452720 42 H 11.907649 12.903665 12.742728 11.546791 10.429053 43 H 10.999834 12.156920 12.270391 11.237143 9.978853 44 H 7.031936 8.174156 8.474634 7.698116 6.476283 45 H 5.349263 6.435309 6.719640 5.996336 4.816437 46 H 6.456963 7.443984 7.323653 6.167886 4.937944 47 H 6.796037 7.952477 8.106837 7.141246 5.828653 48 H 7.839536 8.941618 8.942236 7.831219 6.549741 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401562 1.384172 0.000000 29 C 2.818999 2.426225 1.383687 0.000000 30 C 2.439836 2.785395 2.380285 1.389134 0.000000 31 C 1.391977 2.375653 2.715897 2.388180 1.381717 32 H 5.611136 5.565298 6.394282 7.183892 7.219970 33 H 3.042667 3.466215 3.852190 3.896117 3.513170 34 H 3.200636 3.615324 4.999102 5.878755 5.635925 35 H 2.748467 4.026664 4.977457 5.028334 4.074007 36 H 7.296558 8.323228 9.604904 10.016754 9.187355 37 H 8.319995 9.149949 10.514099 11.136852 10.473048 38 H 10.032923 10.637408 12.020975 12.827180 12.339105 39 H 8.129342 8.196376 9.492141 10.609623 10.565583 40 H 5.882556 6.142332 7.491364 8.485696 8.305882 41 H 2.144411 1.081200 2.144982 3.400232 3.866451 42 H 3.901599 3.398250 2.140355 1.082970 2.165420 43 H 3.404149 3.867970 3.379489 2.166314 1.083295 44 H 2.716159 3.950572 4.873608 4.923058 3.996246 45 H 3.453934 4.477412 5.691570 6.105107 5.400541 46 H 3.319869 3.663889 4.763678 5.475630 5.252526 47 H 4.012849 4.735444 5.661023 5.992855 5.439974 48 H 2.672726 3.195317 3.949550 4.276750 3.897048 31 32 33 34 35 31 C 0.000000 32 H 6.484082 0.000000 33 H 3.058185 4.158173 0.000000 34 H 4.434096 4.814019 4.816830 0.000000 35 H 2.805660 7.114153 4.800279 3.531489 0.000000 36 H 7.828793 8.693942 8.580548 5.281740 5.212117 37 H 9.095060 8.248262 9.230180 5.663380 6.806981 38 H 10.989010 8.918239 10.804309 7.026395 8.930885 39 H 9.408497 7.054826 9.294497 4.979163 8.067534 40 H 7.099975 6.208420 7.413682 2.735953 5.613564 41 H 3.363439 5.185872 4.004384 3.177794 4.516125 42 H 3.384079 7.961544 4.658503 6.930476 6.036560 43 H 2.129929 8.021646 4.066885 6.552314 4.538846 44 H 2.769858 5.162018 2.731021 3.613566 2.597850 45 H 4.082254 4.579461 3.808969 2.518800 3.044443 46 H 4.257267 7.272932 6.134816 2.688985 3.057187 47 H 4.448045 8.510453 6.798361 3.945850 2.525730 48 H 3.099130 7.810506 5.670146 3.788576 2.475902 36 37 38 39 40 36 H 0.000000 37 H 2.317141 0.000000 38 H 4.714270 2.460024 0.000000 39 H 6.282441 4.948532 4.291539 0.000000 40 H 4.739797 4.288361 4.949209 2.474774 0.000000 41 H 8.239502 8.838387 10.122032 7.367377 5.472003 42 H 11.080067 12.219714 13.899281 11.590684 9.509160 43 H 9.681152 11.098051 13.068813 11.516888 9.214904 44 H 6.043988 7.053422 8.983453 8.205881 6.032161 45 H 4.831583 5.465934 7.259248 6.561231 4.500184 46 H 5.805422 6.889208 8.469867 6.394599 4.055988 47 H 5.370355 6.979056 8.883528 7.560033 5.167101 48 H 6.700091 8.115949 9.931670 8.097342 5.709848 41 42 43 44 45 41 H 0.000000 42 H 4.279892 0.000000 43 H 4.949108 2.532373 0.000000 44 H 4.441528 5.919506 4.469407 0.000000 45 H 4.560529 7.160446 6.041308 1.774024 0.000000 46 H 3.499852 6.436984 6.087933 4.753270 4.375623 47 H 4.900635 6.913734 6.022111 4.940192 4.826604 48 H 3.547094 5.178400 4.598941 4.435381 4.737228 46 47 48 46 H 0.000000 47 H 1.776614 0.000000 48 H 1.770937 1.771509 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2337936 0.0735402 0.0655847 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1399031730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0987970378 Hartrees. 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-44707.chk" B after Tr= -0.000657 0.000040 -0.000089 Rot= 1.000000 -0.000003 -0.000008 0.000013 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827027 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004020 0.000020871 -0.000041868 2 9 0.000019789 0.000001896 -0.000031424 3 9 0.000027931 0.000001962 -0.000015793 4 8 0.000004200 -0.000037406 0.000014674 5 7 0.000014231 0.000012485 -0.000015778 6 7 -0.000002504 -0.000002080 0.000004476 7 7 0.000036175 0.000033229 0.000001976 8 7 0.000043903 0.000000036 0.000022041 9 7 -0.000007579 0.000023358 -0.000006791 10 6 -0.000011934 -0.000027789 -0.000001462 11 6 -0.000033589 -0.000048306 0.000026748 12 6 -0.000055883 0.000012155 0.000013567 13 6 0.000046092 0.000007504 0.000057579 14 6 0.000006330 -0.000009912 0.000054018 15 6 -0.000003965 0.000008170 -0.000026406 16 6 -0.000085675 0.000011019 -0.000026966 17 6 -0.000004696 0.000001292 0.000012388 18 6 -0.000007080 -0.000013327 0.000013940 19 6 0.000011807 -0.000042927 -0.000002783 20 6 -0.000011040 0.000011078 -0.000023519 21 6 -0.000035734 -0.000013450 0.000031639 22 6 0.000031281 0.000004046 0.000005217 23 6 -0.000027347 0.000026840 0.000021215 24 6 0.000009347 -0.000006426 -0.000010824 25 6 0.000037354 -0.000008427 -0.000003877 26 6 0.000022733 0.000004986 -0.000042200 27 6 -0.000007291 -0.000025872 0.000014316 28 6 0.000011407 -0.000003233 -0.000002681 29 6 0.000009144 0.000026424 -0.000019921 30 6 -0.000018120 0.000013789 0.000015598 31 6 -0.000064555 0.000007966 0.000044926 32 1 -0.000001235 -0.000000229 0.000010260 33 1 -0.000024777 0.000018825 -0.000035567 34 1 -0.000009408 0.000021629 -0.000021502 35 1 0.000025025 0.000000294 0.000012554 36 1 0.000025120 -0.000000072 -0.000009739 37 1 0.000005631 0.000000414 -0.000013894 38 1 0.000000527 -0.000001753 0.000002522 39 1 -0.000000480 0.000001036 0.000005710 40 1 -0.000007139 -0.000001531 -0.000003835 41 1 -0.000004136 -0.000002303 0.000001646 42 1 -0.000004052 -0.000005828 -0.000013316 43 1 -0.000004102 -0.000001926 -0.000008605 44 1 0.000026634 -0.000018496 0.000006659 45 1 0.000011060 0.000002162 -0.000026507 46 1 0.000012156 -0.000003226 0.000012907 47 1 -0.000003129 -0.000005440 -0.000000521 48 1 -0.000006445 0.000006493 -0.000000796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085675 RMS 0.000021805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058979 RMS 0.000013008 Search for a local minimum. Step number 135 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 DE= 1.16D-07 DEPred=-1.00D-09 R=-1.15D+02 Trust test=-1.15D+02 RLast= 2.39D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00013 0.00230 0.00240 0.00293 0.00361 Eigenvalues --- 0.00501 0.00747 0.00816 0.00956 0.01242 Eigenvalues --- 0.01491 0.01615 0.01770 0.01868 0.01952 Eigenvalues --- 0.02042 0.02077 0.02104 0.02127 0.02150 Eigenvalues --- 0.02184 0.02206 0.02220 0.02252 0.02271 Eigenvalues --- 0.02322 0.02352 0.02403 0.02535 0.02625 Eigenvalues --- 0.02717 0.03297 0.03596 0.03967 0.04325 Eigenvalues --- 0.04596 0.04689 0.05009 0.05161 0.05479 Eigenvalues --- 0.05517 0.05702 0.05852 0.06417 0.07165 Eigenvalues --- 0.07306 0.08026 0.08611 0.09206 0.10947 Eigenvalues --- 0.11631 0.11954 0.13347 0.14102 0.14628 Eigenvalues --- 0.14844 0.15184 0.15636 0.15674 0.15860 Eigenvalues --- 0.15888 0.15963 0.16033 0.16162 0.17028 Eigenvalues --- 0.17904 0.18806 0.19894 0.20159 0.20315 Eigenvalues --- 0.20909 0.21573 0.22016 0.22334 0.22559 Eigenvalues --- 0.22859 0.23230 0.23344 0.23586 0.23863 Eigenvalues --- 0.24199 0.24633 0.25013 0.25551 0.26105 Eigenvalues --- 0.27516 0.27949 0.28464 0.30248 0.31521 Eigenvalues --- 0.31952 0.32317 0.33508 0.33658 0.34279 Eigenvalues --- 0.34407 0.34595 0.34736 0.35399 0.35470 Eigenvalues --- 0.35509 0.35522 0.35680 0.35849 0.35955 Eigenvalues --- 0.36187 0.36387 0.36661 0.36970 0.37493 Eigenvalues --- 0.37879 0.38234 0.38821 0.39676 0.41760 Eigenvalues --- 0.42259 0.42668 0.43474 0.44471 0.44742 Eigenvalues --- 0.44945 0.46184 0.46771 0.47461 0.47692 Eigenvalues --- 0.48051 0.48685 0.49343 0.50388 0.51032 Eigenvalues --- 0.52498 0.53119 0.53606 0.55785 0.57618 Eigenvalues --- 0.62057 0.63355 1.25648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 RFO step: Lambda=-2.32408938D-07. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=T Rises=F RFO-DIIS coefs: 0.02730 1.10374 -0.13104 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00036820 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28326 -0.00003 -0.00016 0.00001 -0.00015 3.28311 R2 3.25228 0.00003 0.00008 0.00000 0.00008 3.25236 R3 2.56810 -0.00003 -0.00010 -0.00001 -0.00010 2.56799 R4 2.53431 0.00003 0.00005 0.00000 0.00005 2.53436 R5 2.65097 0.00000 -0.00002 -0.00000 -0.00002 2.65095 R6 1.84009 -0.00003 -0.00004 -0.00000 -0.00005 1.84004 R7 2.55416 -0.00001 -0.00003 0.00001 -0.00002 2.55414 R8 2.54577 -0.00002 -0.00006 -0.00001 -0.00007 2.54570 R9 2.72669 -0.00003 -0.00004 0.00001 -0.00003 2.72666 R10 2.48938 -0.00002 -0.00001 -0.00001 -0.00002 2.48936 R11 2.56823 0.00002 0.00002 0.00001 0.00003 2.56827 R12 2.48536 0.00004 0.00010 0.00000 0.00010 2.48546 R13 2.45411 0.00005 0.00010 -0.00000 0.00010 2.45421 R14 2.60920 -0.00000 0.00000 0.00001 0.00001 2.60921 R15 2.18568 -0.00002 -0.00001 -0.00000 -0.00001 2.18567 R16 2.04180 0.00000 0.00001 0.00000 0.00001 2.04181 R17 2.04193 0.00005 0.00012 0.00000 0.00012 2.04206 R18 2.93068 -0.00002 -0.00009 -0.00000 -0.00010 2.93059 R19 2.06067 -0.00003 -0.00009 -0.00001 -0.00010 2.06057 R20 2.05888 -0.00003 -0.00008 -0.00000 -0.00008 2.05880 R21 2.95057 -0.00001 -0.00001 0.00001 -0.00000 2.95057 R22 2.87809 0.00006 0.00018 0.00002 0.00020 2.87829 R23 2.89796 0.00000 0.00001 -0.00000 0.00001 2.89797 R24 2.84371 -0.00003 -0.00012 -0.00000 -0.00012 2.84359 R25 2.06391 -0.00002 -0.00005 -0.00000 -0.00006 2.06385 R26 2.06132 0.00001 0.00004 0.00000 0.00004 2.06136 R27 2.06390 0.00001 0.00002 -0.00000 0.00002 2.06391 R28 2.06258 0.00000 -0.00000 -0.00000 -0.00000 2.06258 R29 2.57711 -0.00000 -0.00001 0.00000 -0.00001 2.57710 R30 2.03932 -0.00002 -0.00005 -0.00000 -0.00006 2.03926 R31 2.78283 0.00001 0.00002 0.00000 0.00002 2.78286 R32 2.71118 0.00000 0.00003 -0.00001 0.00002 2.71120 R33 2.64188 0.00003 0.00006 0.00001 0.00007 2.64195 R34 2.64069 0.00003 0.00007 0.00000 0.00007 2.64076 R35 2.61437 0.00002 0.00004 -0.00000 0.00004 2.61441 R36 2.04906 -0.00001 -0.00003 0.00000 -0.00003 2.04903 R37 2.64091 -0.00001 -0.00004 -0.00001 -0.00005 2.64086 R38 2.04821 0.00000 0.00001 -0.00000 0.00001 2.04821 R39 2.63926 0.00001 0.00004 -0.00001 0.00003 2.63929 R40 2.61618 0.00000 -0.00001 -0.00000 -0.00001 2.61617 R41 2.04824 -0.00000 -0.00000 -0.00000 -0.00001 2.04824 R42 2.04644 0.00000 0.00001 -0.00000 0.00001 2.04645 R43 2.62958 0.00001 0.00000 -0.00000 0.00000 2.62958 R44 2.63045 0.00004 0.00008 0.00000 0.00009 2.63054 R45 2.61571 0.00003 0.00006 0.00000 0.00007 2.61577 R46 2.04317 -0.00000 0.00000 0.00000 0.00000 2.04317 R47 2.61479 0.00003 0.00005 0.00000 0.00005 2.61484 R48 2.62508 0.00003 0.00007 0.00000 0.00007 2.62515 R49 2.04652 0.00001 0.00002 0.00000 0.00002 2.04654 R50 2.61107 0.00002 0.00004 -0.00000 0.00004 2.61111 R51 2.04713 0.00001 0.00002 0.00000 0.00002 2.04715 A1 1.55986 -0.00001 -0.00002 -0.00000 -0.00003 1.55983 A2 1.87144 -0.00003 -0.00015 0.00001 -0.00014 1.87129 A3 1.91133 0.00002 0.00005 0.00000 0.00006 1.91139 A4 2.10258 -0.00002 -0.00009 -0.00001 -0.00010 2.10248 A5 2.26610 0.00000 0.00005 0.00001 0.00006 2.26616 A6 1.78738 -0.00000 -0.00001 -0.00001 -0.00002 1.78736 A7 1.78770 -0.00001 -0.00003 -0.00001 -0.00004 1.78767 A8 1.96265 -0.00001 -0.00005 0.00000 -0.00005 1.96260 A9 2.00993 0.00001 0.00001 0.00001 0.00002 2.00995 A10 2.12371 -0.00001 -0.00006 0.00000 -0.00006 2.12365 A11 2.14953 0.00000 0.00004 -0.00001 0.00003 2.14957 A12 1.92838 -0.00001 -0.00003 0.00001 -0.00002 1.92835 A13 2.14298 0.00001 0.00005 0.00000 0.00005 2.14303 A14 2.21183 0.00000 -0.00002 -0.00001 -0.00003 2.21180 A15 1.95294 -0.00001 -0.00001 -0.00001 -0.00002 1.95291 A16 1.91092 0.00000 0.00003 -0.00001 0.00002 1.91094 A17 1.85402 0.00000 -0.00004 -0.00000 -0.00004 1.85398 A18 1.92479 0.00001 0.00001 -0.00001 0.00000 1.92479 A19 1.91810 -0.00000 -0.00006 0.00001 -0.00004 1.91806 A20 1.90126 0.00000 0.00007 0.00002 0.00009 1.90135 A21 1.91786 0.00002 0.00020 0.00001 0.00021 1.91807 A22 1.92543 -0.00000 -0.00000 -0.00000 -0.00001 1.92542 A23 1.86594 0.00000 0.00007 0.00001 0.00008 1.86601 A24 1.91962 -0.00002 -0.00022 0.00000 -0.00022 1.91941 A25 1.90643 0.00000 -0.00005 -0.00000 -0.00005 1.90637 A26 1.92782 0.00001 0.00002 -0.00001 0.00000 1.92782 A27 1.93842 -0.00001 -0.00004 -0.00000 -0.00004 1.93838 A28 1.92818 0.00001 0.00010 0.00000 0.00011 1.92829 A29 1.88542 -0.00001 -0.00018 -0.00000 -0.00019 1.88523 A30 1.91032 0.00001 0.00020 -0.00002 0.00018 1.91050 A31 1.90812 0.00001 0.00001 0.00002 0.00003 1.90815 A32 1.89258 -0.00001 -0.00010 0.00001 -0.00010 1.89248 A33 1.91410 -0.00001 -0.00010 -0.00001 -0.00011 1.91399 A34 1.93139 0.00001 0.00005 0.00001 0.00006 1.93145 A35 1.93005 -0.00001 -0.00005 0.00000 -0.00005 1.93000 A36 1.90150 0.00000 -0.00000 -0.00000 -0.00001 1.90149 A37 1.89346 0.00001 0.00011 0.00000 0.00011 1.89358 A38 1.89262 0.00000 0.00000 0.00000 0.00000 1.89263 A39 1.98369 0.00001 0.00007 0.00000 0.00007 1.98376 A40 2.13782 -0.00001 -0.00002 -0.00001 -0.00002 2.13780 A41 2.16153 -0.00001 -0.00005 0.00000 -0.00004 2.16148 A42 1.92859 0.00002 0.00002 0.00000 0.00002 1.92862 A43 2.11500 0.00001 0.00013 0.00000 0.00013 2.11514 A44 2.23934 -0.00003 -0.00015 -0.00001 -0.00016 2.23918 A45 1.98989 -0.00001 -0.00001 -0.00000 -0.00002 1.98987 A46 2.08302 0.00001 0.00000 0.00000 0.00000 2.08302 A47 2.21021 -0.00000 0.00001 0.00000 0.00001 2.21023 A48 2.11542 -0.00001 -0.00004 -0.00000 -0.00004 2.11537 A49 2.09189 0.00002 0.00003 0.00000 0.00004 2.09193 A50 2.07588 -0.00000 0.00001 -0.00000 0.00001 2.07588 A51 2.10805 -0.00000 -0.00001 -0.00000 -0.00001 2.10804 A52 2.09630 -0.00001 -0.00007 -0.00000 -0.00008 2.09622 A53 2.07866 0.00001 0.00007 0.00001 0.00008 2.07874 A54 2.09144 -0.00000 -0.00002 -0.00000 -0.00002 2.09142 A55 2.10211 0.00000 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-0.00044 -1.11545 D62 0.98252 -0.00000 -0.00043 0.00000 -0.00043 0.98208 D63 2.39239 -0.00001 -0.00023 0.00002 -0.00021 2.39218 D64 -0.76873 0.00000 0.00019 -0.00003 0.00016 -0.76857 D65 -1.75103 -0.00001 -0.00008 0.00001 -0.00007 -1.75110 D66 1.37103 -0.00000 0.00034 -0.00004 0.00030 1.37133 D67 0.32926 0.00000 -0.00001 0.00002 0.00002 0.32928 D68 -2.83186 0.00001 0.00041 -0.00003 0.00038 -2.83148 D69 -0.01323 0.00000 0.00006 0.00002 0.00007 -0.01316 D70 3.14057 -0.00000 -0.00013 0.00001 -0.00012 3.14045 D71 3.10419 0.00000 0.00007 0.00002 0.00009 3.10428 D72 -0.02519 -0.00000 -0.00012 0.00002 -0.00010 -0.02529 D73 2.85357 -0.00000 0.00008 0.00002 0.00010 2.85367 D74 -0.28907 -0.00000 0.00015 0.00003 0.00018 -0.28888 D75 -0.30082 0.00000 0.00027 0.00003 0.00030 -0.30052 D76 2.83973 0.00000 0.00035 0.00004 0.00038 2.84011 D77 3.12781 0.00001 0.00030 0.00000 0.00030 3.12811 D78 -0.03441 0.00000 0.00008 0.00000 0.00008 -0.03433 D79 -0.01275 0.00001 0.00023 -0.00001 0.00022 -0.01253 D80 3.10821 -0.00000 0.00001 -0.00001 0.00000 3.10822 D81 -3.13114 -0.00000 -0.00014 -0.00001 -0.00015 -3.13129 D82 0.00537 -0.00000 -0.00023 0.00001 -0.00022 0.00515 D83 0.00943 -0.00000 -0.00007 -0.00000 -0.00007 0.00936 D84 -3.13724 -0.00000 -0.00016 0.00002 -0.00014 -3.13738 D85 0.00688 -0.00001 -0.00023 0.00001 -0.00022 0.00666 D86 3.13854 -0.00000 -0.00010 0.00001 -0.00009 3.13845 D87 -3.11429 -0.00000 -0.00001 0.00001 -0.00001 -3.11429 D88 0.01737 0.00000 0.00012 0.00001 0.00012 0.01750 D89 3.14101 0.00000 0.00010 0.00001 0.00011 3.14112 D90 0.00244 0.00000 0.00007 0.00000 0.00007 0.00251 D91 0.00927 0.00000 -0.00003 0.00001 -0.00002 0.00926 D92 -3.12929 -0.00000 -0.00006 -0.00000 -0.00006 -3.12935 D93 3.13892 -0.00000 0.00006 -0.00002 0.00004 3.13895 D94 -0.00103 -0.00000 -0.00000 -0.00002 -0.00003 -0.00106 D95 -0.00571 0.00000 0.00009 -0.00001 0.00008 -0.00563 D96 3.13753 0.00000 0.00003 -0.00001 0.00002 3.13755 D97 -0.00030 -0.00000 -0.00009 0.00001 -0.00008 -0.00038 D98 -3.13677 -0.00000 0.00000 -0.00001 -0.00001 -3.13678 D99 3.13964 -0.00000 -0.00003 0.00001 -0.00002 3.13962 D100 0.00317 0.00000 0.00006 -0.00001 0.00006 0.00322 D101 -3.11150 0.00001 0.00044 0.00003 0.00046 -3.11103 D102 0.01900 0.00000 0.00024 0.00000 0.00025 0.01924 D103 -0.00161 0.00001 0.00027 0.00002 0.00029 -0.00132 D104 3.12888 0.00000 0.00008 -0.00001 0.00007 3.12895 D105 -0.02402 -0.00000 -0.00020 -0.00002 -0.00022 -0.02424 D106 3.10877 -0.00001 -0.00028 -0.00001 -0.00030 3.10847 D107 -3.13338 -0.00000 -0.00003 -0.00002 -0.00004 -3.13342 D108 -0.00058 -0.00000 -0.00012 -0.00001 -0.00012 -0.00070 D109 -3.14050 -0.00001 -0.00027 -0.00002 -0.00029 -3.14079 D110 0.00274 -0.00001 -0.00026 -0.00002 -0.00028 0.00246 D111 0.01227 -0.00000 -0.00008 0.00001 -0.00007 0.01220 D112 -3.12768 -0.00000 -0.00007 0.00001 -0.00006 -3.12774 D113 -3.14151 0.00000 0.00009 0.00000 0.00009 -3.14142 D114 -0.00215 0.00001 0.00036 0.00002 0.00038 -0.00177 D115 -0.00156 0.00000 0.00007 -0.00000 0.00007 -0.00149 D116 3.13780 0.00001 0.00034 0.00002 0.00036 3.13816 D117 -0.00065 0.00000 0.00009 0.00001 0.00010 -0.00055 D118 3.14102 0.00001 0.00020 0.00001 0.00021 3.14123 D119 -3.13997 -0.00000 -0.00019 -0.00000 -0.00019 -3.14016 D120 0.00170 -0.00000 -0.00007 -0.00001 -0.00008 0.00162 D121 3.13465 -0.00000 -0.00015 0.00000 -0.00015 3.13450 D122 0.00173 -0.00000 -0.00007 -0.00001 -0.00008 0.00166 D123 -0.00701 -0.00000 -0.00026 0.00000 -0.00026 -0.00727 D124 -3.13993 -0.00000 -0.00018 -0.00001 -0.00018 -3.14011 Item Value Threshold Converged? Maximum Force 0.000059 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.001757 0.000006 NO RMS Displacement 0.000368 0.000004 NO Predicted change in Energy=-1.161779D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003739 7.876444 6.631049 2 9 0 -2.037022 10.798963 2.859969 3 9 0 2.342046 9.517008 -0.057542 4 8 0 1.068437 8.394026 4.422436 5 7 0 1.132540 11.116134 5.112550 6 7 0 2.111653 10.809772 5.992485 7 7 0 2.806429 12.409963 4.556711 8 7 0 -0.505583 7.375493 6.475051 9 7 0 3.789894 4.382655 12.017850 10 6 0 3.088112 11.611682 5.619945 11 6 0 1.571730 12.064843 4.262953 12 6 0 -0.112518 10.386965 5.120441 13 6 0 -0.073886 9.166375 4.164593 14 6 0 -1.363300 8.304986 4.347122 15 6 0 -1.347213 7.085083 3.417967 16 6 0 -1.492526 7.846433 5.774477 17 6 0 -2.215684 7.206400 8.006590 18 6 0 -0.890195 7.013085 7.750653 19 6 0 3.003247 4.831859 11.298723 20 6 0 0.112402 6.461232 8.677410 21 6 0 -0.129333 6.399475 10.053025 22 6 0 0.812297 5.864714 10.914067 23 6 0 2.024247 5.386526 10.408620 24 6 0 2.280170 5.453546 9.037251 25 6 0 1.330338 5.986970 8.182919 26 6 0 0.038763 9.658099 2.727436 27 6 0 1.154990 9.346332 1.957276 28 6 0 1.257110 9.832094 0.665132 29 6 0 0.283164 10.631352 0.093046 30 6 0 -0.835662 10.950743 0.852002 31 6 0 -0.934589 10.461745 2.140525 32 1 0 4.037338 11.627557 6.135844 33 1 0 0.962424 12.462187 3.463841 34 1 0 0.964560 8.014203 5.312971 35 1 0 -2.224905 8.931439 4.106349 36 1 0 -2.763561 6.975320 8.907123 37 1 0 -1.054921 6.790407 10.460660 38 1 0 0.620363 5.822205 11.979958 39 1 0 3.222291 5.085592 8.647618 40 1 0 1.524157 6.036142 7.118607 41 1 0 1.941964 8.734625 2.376179 42 1 0 0.407194 10.991285 -0.920817 43 1 0 -1.632920 11.572142 0.462399 44 1 0 -0.928019 11.056611 4.845627 45 1 0 -0.261659 10.050347 6.145817 46 1 0 -0.449599 6.493823 3.603972 47 1 0 -2.225826 6.459131 3.588467 48 1 0 -1.344560 7.398998 2.372616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867926 0.000000 3 F 8.718149 5.415858 0.000000 4 O 4.661382 4.227162 4.790968 0.000000 5 N 5.469025 3.901389 5.545265 2.808957 0.000000 6 N 5.931223 5.198488 6.190893 3.064178 1.351594 7 N 7.655960 5.378965 5.465910 4.377944 2.187431 8 N 2.552660 5.209057 7.441092 2.779960 4.304910 9 N 9.347600 12.609073 13.201248 9.010424 10.004220 10 C 7.216992 5.877497 6.097388 3.983268 2.080211 11 C 6.639690 4.073562 5.074596 3.708589 1.347127 12 C 4.116285 2.997197 5.795967 2.419437 1.442886 13 C 4.041208 2.867279 4.877100 1.402822 2.481058 14 C 2.844471 2.980847 5.882147 2.434532 3.836359 15 C 3.700571 3.818391 5.621749 2.925347 5.026943 16 C 1.737349 4.184287 7.176853 2.947271 4.245004 17 C 1.721076 6.279024 9.546835 5.004206 5.905260 18 C 2.542827 6.290220 8.813905 4.101252 5.280724 19 C 8.193935 11.498835 12.302543 7.982221 9.014455 20 C 3.987575 7.568260 9.518849 4.770168 5.951220 21 C 4.706758 8.644931 10.865096 6.092325 6.946042 22 C 6.078933 9.865796 11.664288 6.971679 7.831830 23 C 6.763902 10.137579 11.256217 6.767054 7.853146 24 C 6.291259 9.239612 9.961467 5.604573 6.984642 25 C 4.976207 7.926423 9.021636 4.472554 5.981188 26 C 5.260162 2.372345 3.616784 2.351836 3.001830 27 C 6.426488 3.621316 2.344723 2.644124 3.617797 28 C 7.587593 4.074733 1.341128 4.027527 4.630745 29 C 7.819126 3.614861 2.345941 4.936183 5.113890 30 C 6.895597 2.344832 3.602874 4.786481 4.696110 31 C 5.579423 1.358923 4.057138 3.673512 3.678883 32 H 7.993300 6.950954 6.759176 4.712310 3.121944 33 H 6.840372 3.482477 4.793493 4.180918 2.135191 34 H 4.183743 4.773008 5.744415 0.973709 3.112934 35 H 2.844944 2.253088 6.207893 3.351840 4.130105 36 H 2.459720 7.191396 10.625095 6.067072 6.835549 37 H 4.432075 8.648905 11.384478 6.598515 7.217977 38 H 6.779737 10.723992 12.708941 7.995697 8.686155 39 H 7.114693 9.685032 9.807757 5.782472 7.295971 40 H 4.911850 7.314538 8.017637 3.610629 5.475760 41 H 6.580302 4.508644 2.587507 2.250827 3.716783 42 H 8.852535 4.506165 2.581160 5.977738 6.078094 43 H 7.320489 2.551361 4.504916 5.751490 5.429513 44 H 4.196404 2.288909 6.091369 3.354741 2.078628 45 H 3.532747 3.809085 6.748733 2.735434 2.036501 46 H 4.195053 4.648406 5.508141 2.566142 5.113191 47 H 3.445465 4.404600 6.596170 3.910434 5.940466 48 H 4.595115 3.503823 4.897214 3.318794 5.240263 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344774 6.324187 0.000000 9 N 8.968240 11.003339 7.624356 0.000000 10 C 1.317315 1.359067 5.620600 9.679076 0.000000 11 C 2.204088 1.315250 5.585571 11.138881 2.084753 12 C 2.426142 3.595910 3.325422 9.942575 3.463159 13 C 3.289153 4.355552 2.954968 9.974287 4.253917 14 C 4.588733 5.855032 2.475423 10.038932 5.689410 15 C 5.697825 6.848637 3.184092 10.375498 6.709017 16 C 4.671082 6.386687 1.298710 8.881522 5.931545 17 C 5.980531 8.012512 2.301880 7.754399 7.296084 18 C 5.149473 7.279600 1.380734 6.857941 6.443130 19 C 8.042794 10.145005 6.484579 1.156607 8.844304 20 C 5.487771 7.721745 2.463364 5.385440 6.688055 21 C 6.400057 8.657606 3.727744 4.825809 7.561168 22 C 7.096752 9.339851 4.870741 3.504414 8.138471 23 C 6.994389 9.175255 5.082223 2.591310 7.925641 24 C 6.163453 8.291195 4.244899 3.508567 7.088962 25 C 5.354238 7.522171 2.866254 4.830107 6.426195 26 C 4.035316 4.310334 4.421677 11.323122 4.634828 27 C 4.397701 4.343978 5.201154 11.523713 4.720584 28 C 5.483320 4.918352 6.549591 12.845061 5.574018 29 C 6.178883 5.427212 7.207825 13.912021 6.274982 30 C 5.927150 5.396204 6.671586 13.755425 6.210163 31 C 4.923242 4.860939 5.338268 12.523482 5.441585 32 H 2.097042 2.149641 6.231632 9.335300 1.080478 33 H 3.231911 2.144166 6.090721 12.101425 3.144947 34 H 3.097219 4.825672 1.979823 8.131792 4.188742 35 H 5.088357 6.133292 3.314784 10.929826 6.140263 36 H 6.853163 8.915504 3.342690 7.703655 8.157418 37 H 6.793164 9.019205 4.065609 5.629773 7.990115 38 H 7.934078 10.162776 5.829618 3.481331 8.947491 39 H 6.406987 8.399694 4.884745 3.489234 7.195461 40 H 4.939722 6.988071 2.515526 5.645366 5.981521 41 H 4.172853 4.360061 4.963716 10.738542 4.484766 42 H 7.122631 6.145916 8.282873 14.917297 7.096040 43 H 6.721970 6.096979 7.418540 14.650053 6.992137 44 H 3.258192 3.982604 4.047728 10.873875 4.127588 45 H 2.496567 4.184042 2.706056 9.111453 3.732998 46 H 5.558095 6.819834 3.003926 9.655241 6.540032 47 H 6.597053 7.853247 3.483006 10.561967 7.675521 48 H 6.056587 6.863727 4.187411 11.335408 6.923903 11 12 13 14 15 11 C 0.000000 12 C 2.527302 0.000000 13 C 3.334493 1.550799 0.000000 14 C 4.770536 2.548944 1.561376 0.000000 15 C 5.833716 3.914756 2.551585 1.533542 0.000000 16 C 5.428568 2.964201 2.519228 1.504763 2.480707 17 C 7.208592 4.782171 4.815573 3.914736 4.671662 18 C 6.614029 4.348087 4.261788 3.671084 4.357317 19 C 10.191534 8.873464 8.896774 8.913703 9.279538 20 C 7.281314 5.302264 5.264790 4.932395 5.493761 21 C 8.277376 6.342771 6.506339 6.140927 6.780655 22 C 9.124454 7.407573 7.565823 7.335729 7.895840 23 C 9.087019 7.585182 7.594556 7.532240 7.944876 24 C 8.185661 6.738322 6.562733 6.588087 6.884487 25 C 7.236362 5.551627 5.312946 5.228979 5.574934 26 C 3.240404 2.506114 1.523123 2.533787 3.003027 27 C 3.588888 3.563020 2.532740 3.624576 3.675308 28 C 4.245994 4.693991 3.802758 4.770289 4.680457 29 C 4.593846 5.048861 4.341790 5.120546 5.127305 30 C 4.321035 4.365817 3.838950 4.415235 4.667890 31 C 3.654621 3.092134 2.552576 3.115200 3.633726 32 H 3.127005 4.448755 5.181256 6.588315 7.550782 33 H 1.080609 2.864677 3.525248 4.844739 5.852331 34 H 4.228342 2.612884 1.929933 2.536997 3.130272 35 H 4.925158 2.758463 2.164594 1.092145 2.157138 36 H 8.140412 5.745112 5.875939 4.952005 5.670002 37 H 8.551640 6.507019 6.800596 6.305902 7.054912 38 H 9.971348 8.272068 8.529090 8.267968 8.875466 39 H 8.405925 7.187940 6.900368 7.063031 7.226865 40 H 6.671002 5.059747 4.591111 4.600673 4.799977 41 H 3.845431 3.805536 2.729192 3.872205 3.824264 42 H 5.420345 6.093612 5.424310 6.172684 6.096016 43 H 4.995673 5.041192 4.682365 5.083117 5.380587 44 H 2.757678 1.090408 2.183195 2.830091 4.241105 45 H 3.311297 1.089472 2.177593 2.737736 4.172814 46 H 5.962909 4.191641 2.756445 2.160423 1.090824 47 H 6.804438 4.716026 3.505986 2.174095 1.092176 48 H 5.817923 4.242218 2.819471 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734141 6.611644 5.701354 0.000000 20 C 3.594663 2.534810 1.472624 4.228844 0.000000 21 C 4.717835 3.031812 2.501269 3.717828 1.398058 22 C 5.971165 4.407064 3.771528 2.452553 2.418330 23 C 6.316179 5.201798 4.266667 1.434706 2.794142 24 C 5.532164 4.934315 3.760148 2.454301 2.417465 25 C 4.150513 3.753982 2.484056 3.720369 1.397432 26 C 3.861533 6.242022 5.752545 10.273642 6.754819 27 C 4.881604 7.248100 6.571913 10.538461 7.387219 28 C 6.132598 8.535314 7.922268 11.879588 8.767535 29 C 6.571720 8.977680 8.550297 12.907369 9.545176 30 C 5.856532 8.192235 7.943520 12.700864 9.071469 31 C 4.511845 6.830021 6.585496 11.448788 7.735060 32 H 6.708717 7.883312 6.941292 8.596870 6.968185 33 H 5.715855 7.639388 7.176466 11.125298 7.994705 34 H 2.505675 4.245243 3.222521 7.079038 3.802281 35 H 2.120440 4.264707 4.329259 9.791342 5.697327 36 H 3.491109 1.079132 2.201897 6.600777 2.930566 37 H 4.823588 2.746430 2.724126 4.583339 2.156613 38 H 6.860743 5.074131 4.646181 2.668896 3.401940 39 H 6.173061 5.871994 4.629505 2.672212 3.400688 40 H 3.766195 4.018014 2.680111 4.594711 2.145605 41 H 4.912539 7.164010 6.314253 9.796412 6.944143 42 H 7.637145 10.045071 9.628275 13.928215 10.617639 43 H 6.489898 8.735796 8.628747 13.577606 9.831274 44 H 3.389199 5.145279 4.979026 9.790038 6.073100 45 H 2.551502 3.920297 3.492207 8.027744 4.408019 46 H 2.761946 4.796861 4.202228 8.596131 5.104575 47 H 2.690906 4.480885 4.406197 9.457234 5.600416 48 H 3.434348 5.704175 5.410976 10.255195 6.538545 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780699 2.417882 1.396654 0.000000 25 C 2.407925 2.782532 2.407444 1.384415 0.000000 26 C 8.019423 9.055885 9.010498 7.906702 6.701317 27 C 8.710604 9.615779 9.373413 8.157564 7.076347 28 C 10.091464 10.999029 10.737184 9.503195 8.444374 29 C 10.829595 11.836187 11.702591 10.525992 9.386847 30 C 10.289402 11.394236 11.422283 10.340498 9.114436 31 C 8.930741 10.057800 10.142679 9.109421 7.852644 32 H 7.748439 8.151237 7.826853 7.044445 6.582901 33 H 9.020298 9.952641 9.971078 9.050989 8.020816 34 H 5.125628 6.001313 5.830373 4.707234 3.532714 35 H 6.794500 8.060672 8.386913 7.530288 6.158577 36 H 2.929820 4.248297 5.263256 5.269910 4.273327 37 H 1.084300 2.132836 3.384504 3.864729 3.394566 38 H 2.146707 1.083867 2.151699 3.398587 3.866357 39 H 3.864562 3.398808 2.151046 1.083880 2.146605 40 H 3.387750 3.865443 3.390615 2.142934 1.082932 41 H 8.287169 9.077889 8.702680 7.433017 6.453055 42 H 11.907888 12.903888 12.743011 11.547195 10.429447 43 H 10.999880 12.156940 12.270453 11.237329 9.979051 44 H 7.031629 8.173766 8.474233 7.697826 6.476029 45 H 5.349080 6.434991 6.719232 5.995987 4.816147 46 H 6.457690 7.444841 7.324565 6.168820 4.938809 47 H 6.796276 7.952858 8.107286 7.141740 5.829085 48 H 7.839931 8.942172 8.942944 7.832037 6.550460 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611115 5.565281 6.393907 7.183429 7.219640 33 H 3.042754 3.466319 3.851883 3.895588 3.512731 34 H 3.200701 3.615456 4.999272 5.878894 5.635984 35 H 2.748387 4.026704 4.977709 5.028590 4.074109 36 H 7.296496 8.323288 9.605070 10.016839 9.187261 37 H 8.320010 9.150082 10.514263 11.136910 10.472955 38 H 10.033021 10.637643 12.021229 12.827325 12.339097 39 H 8.129651 8.196848 9.492697 10.610119 10.565917 40 H 5.882802 6.142718 7.491856 8.486138 8.306167 41 H 2.144379 1.081200 2.145028 3.400278 3.866459 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716107 3.950513 4.873476 4.922889 3.996096 45 H 3.453902 4.477321 5.691415 6.104952 5.400433 46 H 3.319556 3.663757 4.763789 5.475645 5.252287 47 H 4.012871 4.735677 5.661591 5.993366 5.440164 48 H 2.672642 3.195680 3.950209 4.277153 3.896940 31 32 33 34 35 31 C 0.000000 32 H 6.483961 0.000000 33 H 3.058037 4.158281 0.000000 34 H 4.434145 4.814084 4.817037 0.000000 35 H 2.805568 7.113620 4.799798 3.531282 0.000000 36 H 7.828610 8.693418 8.580093 5.281675 5.211908 37 H 9.094935 8.248222 9.230074 5.663452 6.806626 38 H 10.988978 8.918043 10.804194 7.026524 8.930655 39 H 9.408768 7.054829 9.294767 4.979355 8.067565 40 H 7.100190 6.208529 7.413968 2.736092 5.613548 41 H 3.363486 5.186013 4.004650 3.177904 4.516085 42 H 3.384171 7.961109 4.658010 6.930641 6.036830 43 H 2.129966 8.021401 4.066527 6.552395 4.538956 44 H 2.769744 5.161919 2.731072 3.613379 2.597075 45 H 4.082210 4.579200 3.808983 2.518557 3.043964 46 H 4.256911 7.273115 6.134721 2.689253 3.057134 47 H 4.448005 8.510522 6.798320 3.945977 2.525968 48 H 3.098767 7.810725 5.669993 3.788958 2.475725 36 37 38 39 40 36 H 0.000000 37 H 2.316704 0.000000 38 H 4.714120 2.460133 0.000000 39 H 6.282423 4.948541 4.291517 0.000000 40 H 4.739765 4.288342 4.949277 2.474889 0.000000 41 H 8.239560 8.838560 10.122321 7.367878 5.472385 42 H 11.080166 12.219787 13.899454 11.591243 9.509648 43 H 9.681037 11.097941 13.068788 11.517213 9.215180 44 H 6.043335 7.053028 8.983049 8.205685 6.031975 45 H 4.831161 5.465743 7.258949 6.560923 4.499923 46 H 5.806003 6.889742 8.470716 6.395644 4.056827 47 H 5.370634 6.979098 8.883895 7.560661 5.167513 48 H 6.700212 8.116078 9.932181 8.098372 5.710635 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441463 5.919370 4.469378 0.000000 45 H 4.560400 7.160310 6.041312 1.774006 0.000000 46 H 3.499749 6.437000 6.087614 4.752854 4.375518 47 H 4.900816 6.914251 6.022186 4.939795 4.826471 48 H 3.547556 5.178791 4.598609 4.434796 4.737021 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771026 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338056 0.0735401 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1354995548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0943929933 Hartrees. 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-44707.chk" B after Tr= 0.000588 -0.000040 0.000088 Rot= 1.000000 0.000003 0.000007 -0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 6 cycles NFock= 6 Conv=0.98D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000397 -0.000000918 0.000000008 2 9 0.000000054 -0.000000319 -0.000000214 3 9 0.000000373 0.000000321 0.000000161 4 8 0.000000121 -0.000000169 0.000000127 5 7 -0.000000327 0.000000039 -0.000000042 6 7 -0.000000014 0.000000347 0.000000290 7 7 -0.000000654 0.000000309 0.000000198 8 7 0.000000571 -0.000000593 -0.000000299 9 7 -0.000000063 -0.000000079 0.000000162 10 6 -0.000000609 -0.000000071 0.000000130 11 6 0.000000204 0.000000013 0.000000130 12 6 -0.000000159 -0.000000022 -0.000000038 13 6 0.000000040 -0.000000037 -0.000000063 14 6 -0.000000120 -0.000000176 -0.000000041 15 6 0.000000315 -0.000000068 -0.000000390 16 6 0.000000303 0.000000359 0.000000026 17 6 0.000000211 0.000000069 -0.000000366 18 6 -0.000000593 0.000000137 -0.000000027 19 6 0.000000112 0.000000112 0.000000558 20 6 0.000000104 -0.000000122 -0.000000199 21 6 -0.000000064 -0.000000406 -0.000000288 22 6 -0.000000574 0.000000123 -0.000000010 23 6 -0.000000140 0.000000009 -0.000000210 24 6 -0.000000199 0.000000091 -0.000000232 25 6 -0.000000072 0.000000251 0.000000145 26 6 -0.000000035 0.000000287 -0.000000137 27 6 0.000000133 0.000000288 0.000000181 28 6 0.000000446 0.000000167 0.000000163 29 6 -0.000000153 0.000000215 0.000000035 30 6 0.000000291 -0.000000013 -0.000000004 31 6 0.000000281 0.000000129 -0.000000051 32 1 -0.000000286 0.000000401 0.000000413 33 1 -0.000000130 0.000000081 0.000000377 34 1 0.000000135 0.000000106 0.000000094 35 1 -0.000000139 0.000000190 -0.000000287 36 1 -0.000000185 -0.000000382 -0.000000443 37 1 -0.000000215 -0.000000299 -0.000000120 38 1 -0.000000250 -0.000000208 0.000000025 39 1 0.000000074 0.000000139 0.000000148 40 1 0.000000021 -0.000000051 0.000000131 41 1 0.000000415 0.000000145 0.000000231 42 1 0.000000318 0.000000181 0.000000010 43 1 0.000000123 -0.000000042 -0.000000085 44 1 -0.000000047 0.000000016 -0.000000083 45 1 -0.000000313 -0.000000365 0.000000345 46 1 0.000000376 -0.000000063 -0.000000100 47 1 0.000000447 -0.000000041 -0.000000215 48 1 0.000000269 -0.000000084 -0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000918 RMS 0.000000256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000583 RMS 0.000000131 Search for a local minimum. Step number 136 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 DE= -1.16D-07 DEPred=-1.16D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 2.37D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00074 0.00237 0.00266 0.00308 0.00458 Eigenvalues --- 0.00556 0.00733 0.00877 0.01008 0.01339 Eigenvalues --- 0.01394 0.01588 0.01757 0.01871 0.01975 Eigenvalues --- 0.02054 0.02078 0.02098 0.02123 0.02162 Eigenvalues --- 0.02178 0.02206 0.02226 0.02235 0.02265 Eigenvalues --- 0.02328 0.02366 0.02386 0.02588 0.02696 Eigenvalues --- 0.03033 0.03283 0.03543 0.03679 0.04350 Eigenvalues --- 0.04781 0.04830 0.05130 0.05248 0.05499 Eigenvalues --- 0.05581 0.05902 0.06219 0.06297 0.07025 Eigenvalues --- 0.07768 0.08023 0.08819 0.09132 0.11225 Eigenvalues --- 0.11928 0.12344 0.13338 0.14088 0.14717 Eigenvalues --- 0.14788 0.15231 0.15574 0.15666 0.15811 Eigenvalues --- 0.15895 0.15961 0.16059 0.16185 0.16947 Eigenvalues --- 0.18216 0.19010 0.19177 0.20039 0.20840 Eigenvalues --- 0.21015 0.21386 0.22162 0.22356 0.22830 Eigenvalues --- 0.22986 0.23258 0.23338 0.23530 0.24278 Eigenvalues --- 0.24339 0.24949 0.25022 0.25715 0.26539 Eigenvalues --- 0.27553 0.28033 0.28393 0.30202 0.31209 Eigenvalues --- 0.32190 0.32862 0.33068 0.34108 0.34233 Eigenvalues --- 0.34446 0.34679 0.34952 0.35178 0.35419 Eigenvalues --- 0.35481 0.35553 0.35683 0.35819 0.35891 Eigenvalues --- 0.36023 0.36307 0.36485 0.36862 0.37167 Eigenvalues --- 0.38310 0.38668 0.39321 0.39812 0.41184 Eigenvalues --- 0.41935 0.42989 0.43492 0.44029 0.45041 Eigenvalues --- 0.45299 0.46209 0.46765 0.47580 0.47766 Eigenvalues --- 0.48468 0.48967 0.49143 0.50751 0.51168 Eigenvalues --- 0.53180 0.53853 0.55320 0.56252 0.57953 Eigenvalues --- 0.62391 0.68182 1.23986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 RFO step: Lambda=-1.76390708D-11. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.01990 -0.01990 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 -0.00000 0.00001 0.00001 3.28312 R2 3.25236 -0.00000 0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 -0.00000 -0.00000 0.00000 0.00000 2.56799 R4 2.53436 0.00000 0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 0.00000 -0.00000 0.00000 0.00000 2.65095 R6 1.84004 0.00000 -0.00000 0.00000 -0.00000 1.84004 R7 2.55414 0.00000 -0.00000 0.00001 0.00000 2.55415 R8 2.54570 -0.00000 -0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 -0.00000 -0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 -0.00000 -0.00000 -0.00000 -0.00000 2.48936 R11 2.56827 -0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 -0.00000 0.00000 -0.00000 0.00000 2.48546 R13 2.45421 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000437 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-3.474746D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003770 7.876405 6.631040 2 9 0 -2.037007 10.798990 2.859992 3 9 0 2.342044 9.517004 -0.057531 4 8 0 1.068415 8.393991 4.422428 5 7 0 1.132575 11.116089 5.112542 6 7 0 2.111708 10.809691 5.992447 7 7 0 2.806467 12.409909 4.556693 8 7 0 -0.505603 7.375492 6.475049 9 7 0 3.789938 4.382793 12.017874 10 6 0 3.088168 11.611593 5.619897 11 6 0 1.571758 12.064805 4.262953 12 6 0 -0.112497 10.386948 5.120453 13 6 0 -0.073894 9.166365 4.164598 14 6 0 -1.363326 8.305002 4.347126 15 6 0 -1.347265 7.085111 3.417958 16 6 0 -1.492546 7.846433 5.774477 17 6 0 -2.215715 7.206340 8.006570 18 6 0 -0.890218 7.013061 7.750644 19 6 0 3.003281 4.831961 11.298737 20 6 0 0.112385 6.461224 8.677406 21 6 0 -0.129386 6.399383 10.053012 22 6 0 0.812259 5.864657 10.914058 23 6 0 2.024262 5.386587 10.408627 24 6 0 2.280221 5.453688 9.037268 25 6 0 1.330374 5.987077 8.182931 26 6 0 0.038760 9.658098 2.727444 27 6 0 1.154986 9.346326 1.957285 28 6 0 1.257110 9.832095 0.665144 29 6 0 0.283169 10.631361 0.093061 30 6 0 -0.835652 10.950762 0.852019 31 6 0 -0.934583 10.461759 2.140541 32 1 0 4.037407 11.627446 6.135771 33 1 0 0.962438 12.462176 3.463863 34 1 0 0.964538 8.014171 5.312965 35 1 0 -2.224923 8.931476 4.106368 36 1 0 -2.763598 6.975231 8.907090 37 1 0 -1.055015 6.790223 10.460640 38 1 0 0.620296 5.822087 11.979940 39 1 0 3.222381 5.085824 8.647646 40 1 0 1.524223 6.036311 7.118629 41 1 0 1.941952 8.734608 2.376188 42 1 0 0.407202 10.991299 -0.920800 43 1 0 -1.632901 11.572174 0.462419 44 1 0 -0.927989 11.056613 4.845654 45 1 0 -0.261626 10.050324 6.145828 46 1 0 -0.449661 6.493833 3.603954 47 1 0 -2.225890 6.459174 3.588455 48 1 0 -1.344612 7.399038 2.372610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867950 0.000000 3 F 8.718158 5.415858 0.000000 4 O 4.661390 4.227160 4.790963 0.000000 5 N 5.469072 3.901383 5.545228 2.808949 0.000000 6 N 5.931281 5.198483 6.190826 3.064152 1.351596 7 N 7.656006 5.378949 5.465862 4.377950 2.187430 8 N 2.552663 5.209047 7.441086 2.779950 4.304895 9 N 9.347608 12.609031 13.201209 9.010393 10.004122 10 C 7.217046 5.877484 6.097311 3.983252 2.080210 11 C 6.639729 4.073545 5.074566 3.708594 1.347125 12 C 4.116328 2.997198 5.795955 2.419436 1.442885 13 C 4.041226 2.867276 4.877098 1.402822 2.481047 14 C 2.844472 2.980837 5.882152 2.434534 3.836352 15 C 3.700548 3.818373 5.621755 2.925344 5.026929 16 C 1.737354 4.184286 7.176852 2.947266 4.245005 17 C 1.721075 6.279039 9.546835 5.004208 5.905301 18 C 2.542829 6.290219 8.813901 4.101248 5.280731 19 C 8.193942 11.498798 12.302507 7.982191 9.014367 20 C 3.987577 7.568250 9.518839 4.770159 5.951203 21 C 4.706758 8.644946 10.865109 6.092344 6.946085 22 C 6.078935 9.865796 11.664289 6.971685 7.831841 23 C 6.763909 10.137549 11.256189 6.767030 7.853077 24 C 6.291268 9.239559 9.961412 5.604516 6.984508 25 C 4.976216 7.926376 9.021589 4.472498 5.981068 26 C 5.260179 2.372343 3.616782 2.351835 3.001811 27 C 6.426501 3.621316 2.344722 2.644120 3.617764 28 C 7.587605 4.074734 1.341128 4.027522 4.630713 29 C 7.819139 3.614862 2.345941 4.936179 5.113868 30 C 6.895615 2.344834 3.602873 4.786479 4.696096 31 C 5.579443 1.358924 4.057138 3.673511 3.678870 32 H 7.993359 6.950941 6.759084 4.712291 3.121944 33 H 6.840403 3.482458 4.793492 4.180934 2.135191 34 H 4.183751 4.773004 5.744411 0.973709 3.112925 35 H 2.844951 2.253081 6.207905 3.351845 4.130099 36 H 2.459715 7.191416 10.625094 6.067075 6.835603 37 H 4.432073 8.648952 11.384518 6.598562 7.218090 38 H 6.779735 10.724005 12.708955 7.995717 8.686199 39 H 7.114703 9.684955 9.807673 5.782387 7.295776 40 H 4.911864 7.314469 8.017563 3.610528 5.475575 41 H 6.580308 4.508642 2.587509 2.250819 3.716743 42 H 8.852547 4.506166 2.581161 5.977734 6.078072 43 H 7.320511 2.551367 4.504916 5.751490 5.429505 44 H 4.196450 2.288917 6.091366 3.354744 2.078627 45 H 3.532805 3.809094 6.748718 2.735426 2.036500 46 H 4.195025 4.648389 5.508143 2.566136 5.113175 47 H 3.445427 4.404582 6.596177 3.910431 5.940454 48 H 4.595096 3.503802 4.897224 3.318793 5.240244 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344761 6.324179 0.000000 9 N 8.968124 11.003228 7.624357 0.000000 10 C 1.317313 1.359068 5.620589 9.678954 0.000000 11 C 2.204088 1.315251 5.585557 11.138780 2.084753 12 C 2.426144 3.595907 3.325406 9.942499 3.463157 13 C 3.289135 4.355548 2.954958 9.974252 4.253901 14 C 4.588726 5.855028 2.475426 10.038936 5.689401 15 C 5.697806 6.848626 3.184105 10.375545 6.708997 16 C 4.671087 6.386691 1.298708 8.881522 5.931548 17 C 5.980587 8.012558 2.301880 7.754408 7.296138 18 C 5.149488 7.279614 1.380735 6.857946 6.443147 19 C 8.042691 10.144909 6.484580 1.156607 8.844198 20 C 5.487756 7.721736 2.463366 5.385443 6.688045 21 C 6.400118 8.657665 3.727753 4.825807 7.561236 22 C 7.096773 9.339876 4.870747 3.504412 8.138500 23 C 6.994309 9.175185 5.082224 2.591310 7.925562 24 C 6.163287 8.291049 4.244892 3.508571 7.088794 25 C 5.354093 7.522049 2.866246 4.830111 6.426054 26 C 4.035285 4.310316 4.421669 11.323085 4.634794 27 C 4.397646 4.343944 5.201147 11.523675 4.720525 28 C 5.483264 4.918311 6.549584 12.845022 5.573954 29 C 6.178844 5.427179 7.207816 13.911981 6.274934 30 C 5.927127 5.396179 6.671578 13.755385 6.210131 31 C 4.923223 4.860919 5.338261 12.523444 5.441559 32 H 2.097041 2.149640 6.231626 9.335168 1.080478 33 H 3.231913 2.144167 6.090709 12.101334 3.144949 34 H 3.097197 4.825677 1.979814 8.131765 4.188730 35 H 5.088355 6.133284 3.314785 10.929822 6.140255 36 H 6.853236 8.915565 3.342690 7.703671 8.157491 37 H 6.793307 9.019341 4.065628 5.629766 7.990267 38 H 7.934141 10.162841 5.829627 3.481327 8.947565 39 H 6.406741 8.399470 4.884733 3.489242 7.195203 40 H 4.939493 6.987877 2.515511 5.645369 5.981295 41 H 4.172783 4.360026 4.963707 10.738504 4.484697 42 H 7.122591 6.145882 8.282865 14.917256 7.095989 43 H 6.721956 6.096956 7.418535 14.650015 6.992112 44 H 3.258199 3.982596 4.047714 10.873796 4.127586 45 H 2.496574 4.184039 2.706037 9.111366 3.732999 46 H 5.558070 6.819826 3.003938 9.655296 6.540010 47 H 6.597040 7.853238 3.483023 10.562038 7.675506 48 H 6.056560 6.863709 4.187421 11.335451 6.923874 11 12 13 14 15 11 C 0.000000 12 C 2.527297 0.000000 13 C 3.334487 1.550797 0.000000 14 C 4.770526 2.548941 1.561376 0.000000 15 C 5.833701 3.914750 2.551581 1.533541 0.000000 16 C 5.428566 2.964202 2.519226 1.504764 2.480706 17 C 7.208627 4.782203 4.815583 3.914736 4.671645 18 C 6.614033 4.348088 4.261787 3.671087 4.357322 19 C 10.191444 8.873395 8.896741 8.913706 9.279580 20 C 7.281297 5.302244 5.264781 4.932400 5.493779 21 C 8.277419 6.342798 6.506357 6.140938 6.780663 22 C 9.124466 7.407574 7.565828 7.335738 7.895857 23 C 9.086950 7.585126 7.594529 7.532244 7.944912 24 C 8.185528 6.738219 6.562678 6.588085 6.884536 25 C 7.236247 5.551532 5.312894 5.228977 5.574980 26 C 3.240388 2.506111 1.523123 2.533788 3.003021 27 C 3.588862 3.563009 2.532739 3.624581 3.675312 28 C 4.245966 4.693981 3.802755 4.770292 4.680457 29 C 4.593825 5.048857 4.341788 5.120543 5.127295 30 C 4.321017 4.365818 3.838950 4.415231 4.667875 31 C 3.654605 3.092135 2.552575 3.115195 3.633711 32 H 3.127004 4.448755 5.181240 6.588308 7.550763 33 H 1.080611 2.864673 3.525250 4.844732 5.852321 34 H 4.228342 2.612878 1.929932 2.537002 3.130278 35 H 4.925146 2.758461 2.164599 1.092147 2.157141 36 H 8.140460 5.745152 5.875951 4.952002 5.669978 37 H 8.551753 6.507101 6.800646 6.305923 7.054909 38 H 9.971394 8.272092 8.529107 8.267979 8.875476 39 H 8.405728 7.187796 6.900287 7.063022 7.226925 40 H 6.670824 5.059605 4.591025 4.600666 4.800041 41 H 3.845405 3.805519 2.729187 3.872211 3.824275 42 H 5.420324 6.093608 5.424308 6.172682 6.096005 43 H 4.995657 5.041197 4.682366 5.083112 5.380570 44 H 2.757667 1.090409 2.183197 2.830090 4.241101 45 H 3.311291 1.089472 2.177590 2.737740 4.172814 46 H 5.962897 4.191633 2.756437 2.160422 1.090824 47 H 6.804423 4.716020 3.505981 2.174093 1.092175 48 H 5.817903 4.242210 2.819466 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363743 0.000000 19 C 7.734141 6.611652 5.701359 0.000000 20 C 3.594663 2.534811 1.472625 4.228847 0.000000 21 C 4.717840 3.031810 2.501272 3.717828 1.398059 22 C 5.971168 4.407065 3.771531 2.452553 2.418331 23 C 6.316180 5.201806 4.266672 1.434706 2.794145 24 C 5.532161 4.934325 3.760150 2.454302 2.417466 25 C 4.150509 3.753991 2.484058 3.720370 1.397432 26 C 3.861532 6.242030 5.752544 10.273609 6.754811 27 C 4.881604 7.248104 6.571910 10.538425 7.387209 28 C 6.132597 8.535317 7.922265 11.879551 8.767526 29 C 6.571718 8.977685 8.550294 12.907332 9.545166 30 C 5.856532 8.192245 7.943520 12.700829 9.071462 31 C 4.511845 6.830033 6.585495 11.448753 7.735052 32 H 6.708723 7.883375 6.941315 8.596758 6.968182 33 H 5.715852 7.639415 7.176467 11.125218 7.994689 34 H 2.505671 4.245245 3.222518 7.079011 3.802272 35 H 2.120444 4.264711 4.329261 9.791338 5.697328 36 H 3.491108 1.079131 2.201897 6.600793 2.930569 37 H 4.823602 2.746422 2.724131 4.583335 2.156614 38 H 6.860747 5.074129 4.646183 2.668895 3.401941 39 H 6.173054 5.872005 4.629506 2.672215 3.400689 40 H 3.766189 4.018027 2.680114 4.594711 2.145606 41 H 4.912535 7.164007 6.314246 9.796375 6.944130 42 H 7.637143 10.045075 9.628272 13.928178 10.617630 43 H 6.489901 8.735811 8.628750 13.577571 9.831269 44 H 3.389202 5.145311 4.979026 9.789966 6.073080 45 H 2.551509 3.920340 3.492210 8.027664 4.407994 46 H 2.761939 4.796837 4.202229 8.596180 5.104594 47 H 2.690906 4.480859 4.406203 9.457298 5.600442 48 H 3.434348 5.704161 5.410979 10.255232 6.538561 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780697 2.417881 1.396654 0.000000 25 C 2.407923 2.782531 2.407445 1.384415 0.000000 26 C 8.019441 9.055889 9.010471 7.906648 6.701268 27 C 8.710618 9.615782 9.373386 8.157509 7.076297 28 C 10.091478 10.999031 10.737156 9.503139 8.444326 29 C 10.829610 11.836190 11.702562 10.525938 9.386800 30 C 10.289419 11.394240 11.422255 10.340445 9.114391 31 C 8.930758 10.057803 10.142652 9.109368 7.852598 32 H 7.748521 8.151279 7.826773 7.044265 6.582754 33 H 9.020333 9.952649 9.971017 9.050873 8.020716 34 H 5.125646 6.001320 5.830350 4.707179 3.532655 35 H 6.794508 8.060676 8.386912 7.530280 6.158570 36 H 2.929814 4.248299 5.263270 5.269929 4.273343 37 H 1.084300 2.132832 3.384501 3.864726 3.394566 38 H 2.146706 1.083867 2.151699 3.398586 3.866356 39 H 3.864561 3.398807 2.151046 1.083880 2.146604 40 H 3.387749 3.865442 3.390615 2.142932 1.082932 41 H 8.287179 9.077888 8.702649 7.432957 6.453001 42 H 11.907903 12.903890 12.742982 11.547141 10.429401 43 H 10.999900 12.156945 12.270428 11.237279 9.979009 44 H 7.031652 8.173762 8.474175 7.697727 6.475941 45 H 5.349106 6.434986 6.719165 5.995871 4.816038 46 H 6.457697 7.444859 7.324607 6.168879 4.938862 47 H 6.796278 7.952877 8.107341 7.141820 5.829159 48 H 7.839939 8.942189 8.942977 7.832079 6.550497 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401611 1.384207 0.000000 29 C 2.819034 2.426255 1.383715 0.000000 30 C 2.439836 2.785403 2.380335 1.389171 0.000000 31 C 1.392021 2.375725 2.716025 2.388275 1.381738 32 H 5.611079 5.565214 6.393833 7.183372 7.219602 33 H 3.042754 3.466319 3.851881 3.895586 3.512724 34 H 3.200699 3.615452 4.999268 5.878890 5.635982 35 H 2.748394 4.026716 4.977720 5.028596 4.074111 36 H 7.296506 8.323292 9.605074 10.016846 9.187274 37 H 8.320058 9.150126 10.514306 11.136955 10.473004 38 H 10.033038 10.637658 12.021244 12.827341 12.339114 39 H 8.129570 8.196763 9.492613 10.610037 10.565838 40 H 5.882724 6.142638 7.491781 8.486066 8.306097 41 H 2.144377 1.081200 2.145030 3.400280 3.866460 42 H 3.901649 3.398307 2.140401 1.082983 2.165459 43 H 3.404186 3.867989 3.379518 2.166306 1.083304 44 H 2.716111 3.950511 4.873476 4.922894 3.996105 45 H 3.453899 4.477309 5.691404 6.104949 5.400437 46 H 3.319547 3.663758 4.763786 5.475632 5.252271 47 H 4.012865 4.735682 5.661592 5.993355 5.440148 48 H 2.672634 3.195687 3.950211 4.277141 3.896920 31 32 33 34 35 31 C 0.000000 32 H 6.483933 0.000000 33 H 3.058028 4.158282 0.000000 34 H 4.434143 4.814072 4.817046 0.000000 35 H 2.805570 7.113615 4.799784 3.531287 0.000000 36 H 7.828625 8.693502 8.580130 5.281679 5.211909 37 H 9.094984 8.248393 9.230171 5.663497 6.806645 38 H 10.988994 8.918136 10.804232 7.026542 8.930662 39 H 9.408690 7.054545 9.294596 4.979274 8.067550 40 H 7.100118 6.208293 7.413815 2.735983 5.613537 41 H 3.363485 5.185934 4.004653 3.177897 4.516097 42 H 3.384170 7.961048 4.658008 6.930638 6.036834 43 H 2.129968 8.021371 4.066516 6.552394 4.538958 44 H 2.769753 5.161920 2.731056 3.613376 2.597073 45 H 4.082215 4.579203 3.808976 2.518542 3.043970 46 H 4.256896 7.273092 6.134718 2.689257 3.057136 47 H 4.447990 8.510508 6.798308 3.945982 2.525968 48 H 3.098749 7.810694 5.669980 3.788964 2.475728 36 37 38 39 40 36 H 0.000000 37 H 2.316678 0.000000 38 H 4.714116 2.460128 0.000000 39 H 6.282445 4.948539 4.291517 0.000000 40 H 4.739786 4.288343 4.949275 2.474886 0.000000 41 H 8.239557 8.838598 10.122333 7.367789 5.472299 42 H 11.080171 12.219832 13.899470 11.591161 9.509577 43 H 9.681056 11.097992 13.068807 11.517137 9.215115 44 H 6.043376 7.053104 8.983067 8.205549 6.031848 45 H 4.831214 5.465832 7.258969 6.560766 4.499766 46 H 5.805972 6.889735 8.470727 6.395718 4.056906 47 H 5.370598 6.979073 8.883900 7.560764 5.167619 48 H 6.700191 8.116079 9.932191 8.098423 5.710685 41 42 43 44 45 41 H 0.000000 42 H 4.279981 0.000000 43 H 4.949128 2.532337 0.000000 44 H 4.441456 5.919374 4.469391 0.000000 45 H 4.560378 7.160307 6.041322 1.774010 0.000000 46 H 3.499756 6.436987 6.087597 4.752849 4.375512 47 H 4.900826 6.914239 6.022168 4.939791 4.826473 48 H 3.547571 5.178778 4.598588 4.434791 4.737019 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338054 0.0735409 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1384576277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0973509346 Hartrees. 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-44707.chk" B after Tr= 0.000009 -0.000029 0.000039 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001481 -0.000001511 -0.000001447 2 9 0.000000160 -0.000000286 -0.000000821 3 9 0.000000429 0.000000324 -0.000000020 4 8 -0.000000518 0.000000050 -0.000000177 5 7 0.000000695 -0.000000787 0.000001660 6 7 -0.000002495 -0.000000116 -0.000000515 7 7 -0.000000367 -0.000001885 -0.000000981 8 7 0.000000913 0.000000155 0.000001350 9 7 0.000000099 -0.000000086 0.000000084 10 6 0.000000639 0.000002600 0.000000361 11 6 0.000000463 0.000003387 -0.000000103 12 6 0.000000429 0.000000190 0.000000148 13 6 -0.000001216 -0.000000501 -0.000001175 14 6 0.000001065 0.000000073 0.000000458 15 6 -0.000000075 -0.000000554 -0.000000091 16 6 -0.000003297 0.000000525 -0.000000581 17 6 -0.000000307 0.000001068 -0.000000083 18 6 0.000000376 -0.000001872 -0.000000212 19 6 -0.000000421 0.000000178 0.000000370 20 6 0.000000502 0.000000459 -0.000000353 21 6 -0.000000413 -0.000000304 -0.000000715 22 6 0.000000150 0.000000073 0.000000098 23 6 -0.000000034 0.000000038 -0.000000715 24 6 -0.000000289 -0.000000118 0.000000209 25 6 -0.000000169 -0.000000131 0.000000202 26 6 0.000000282 0.000000285 0.000000042 27 6 -0.000000405 0.000000010 0.000000433 28 6 0.000000572 -0.000000030 -0.000000263 29 6 0.000000334 0.000000525 -0.000000113 30 6 -0.000000350 0.000000244 0.000000496 31 6 -0.000000071 0.000000408 -0.000000023 32 1 -0.000000308 0.000000253 0.000000474 33 1 0.000000357 -0.000000296 0.000001337 34 1 0.000000148 0.000000046 0.000000462 35 1 0.000001011 -0.000000564 0.000000075 36 1 -0.000000119 -0.000000214 0.000000324 37 1 -0.000000625 -0.000000087 -0.000000152 38 1 -0.000000374 -0.000000291 0.000000104 39 1 0.000000069 0.000000231 0.000000201 40 1 -0.000000010 -0.000000040 0.000000095 41 1 0.000000493 0.000000268 -0.000000098 42 1 0.000000482 0.000000080 -0.000000022 43 1 0.000000214 -0.000000331 0.000000129 44 1 0.000000490 -0.000000829 0.000000112 45 1 -0.000000752 -0.000000126 0.000000451 46 1 0.000000202 0.000000001 -0.000000318 47 1 0.000000273 -0.000000414 -0.000000368 48 1 0.000000287 -0.000000098 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003387 RMS 0.000000739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002522 RMS 0.000000445 Search for a local minimum. Step number 137 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 DE= 1.39D-10 DEPred=-3.47D-11 R=-3.99D+00 Trust test=-3.99D+00 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00234 0.00252 0.00344 0.00366 0.00420 Eigenvalues --- 0.00586 0.00856 0.00954 0.01038 0.01320 Eigenvalues --- 0.01510 0.01638 0.01779 0.01896 0.01979 Eigenvalues --- 0.02080 0.02092 0.02106 0.02136 0.02161 Eigenvalues --- 0.02193 0.02204 0.02231 0.02259 0.02289 Eigenvalues --- 0.02332 0.02355 0.02403 0.02556 0.02734 Eigenvalues --- 0.02800 0.03587 0.03746 0.04269 0.04698 Eigenvalues --- 0.04792 0.04947 0.05109 0.05178 0.05478 Eigenvalues --- 0.05553 0.05725 0.05961 0.06314 0.07278 Eigenvalues --- 0.07875 0.08015 0.08679 0.09009 0.11480 Eigenvalues --- 0.11605 0.12311 0.13608 0.13861 0.14781 Eigenvalues --- 0.14895 0.15144 0.15609 0.15671 0.15848 Eigenvalues --- 0.15891 0.15960 0.16052 0.16186 0.16799 Eigenvalues --- 0.18292 0.18963 0.19940 0.20335 0.20555 Eigenvalues --- 0.21235 0.21279 0.22054 0.22296 0.22713 Eigenvalues --- 0.23055 0.23129 0.23312 0.23595 0.24011 Eigenvalues --- 0.24315 0.24960 0.25067 0.25720 0.26120 Eigenvalues --- 0.27643 0.27972 0.28535 0.30227 0.31834 Eigenvalues --- 0.32618 0.32888 0.33527 0.34064 0.34439 Eigenvalues --- 0.34555 0.34609 0.34841 0.35460 0.35480 Eigenvalues --- 0.35516 0.35522 0.35668 0.35908 0.35958 Eigenvalues --- 0.36334 0.36459 0.36627 0.36954 0.37639 Eigenvalues --- 0.38223 0.38529 0.39120 0.40158 0.41623 Eigenvalues --- 0.42391 0.42616 0.43451 0.43992 0.44208 Eigenvalues --- 0.45015 0.46137 0.46803 0.47420 0.47652 Eigenvalues --- 0.48048 0.48492 0.49334 0.50531 0.51022 Eigenvalues --- 0.52826 0.53413 0.53787 0.55419 0.57410 Eigenvalues --- 0.62417 0.63936 1.23151 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 RFO step: Lambda=-2.08582660D-10. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33785569D-03 Quartic linear search produced a step of -0.81163. Iteration 1 RMS(Cart)= 0.00004679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 -0.00001 -0.00000 -0.00001 3.28311 R2 3.25236 0.00000 0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 -0.00000 -0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 0.00000 -0.00000 0.00000 2.53436 R5 2.65095 -0.00000 -0.00000 0.00000 -0.00000 2.65095 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55415 -0.00000 -0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 0.00000 0.00000 0.00000 0.00000 2.72666 R10 2.48936 0.00000 0.00000 0.00000 0.00000 2.48936 R11 2.56827 -0.00000 -0.00000 -0.00000 -0.00000 2.56827 R12 2.48546 -0.00000 -0.00000 -0.00000 -0.00000 2.48546 R13 2.45420 0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 -0.00000 -0.00000 0.00000 -0.00000 2.60921 R15 2.18567 0.00000 -0.00000 0.00000 0.00000 2.18567 R16 2.04181 0.00000 -0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R18 2.93058 0.00000 0.00000 -0.00000 0.00000 2.93058 R19 2.06057 -0.00000 -0.00000 -0.00000 -0.00000 2.06057 R20 2.05880 0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95057 0.00000 -0.00000 0.00000 -0.00000 2.95057 R22 2.87829 0.00000 0.00000 0.00000 0.00000 2.87829 R23 2.89797 0.00000 0.00000 0.00000 0.00000 2.89797 R24 2.84359 0.00000 -0.00000 0.00000 -0.00000 2.84359 R25 2.06386 -0.00000 -0.00000 0.00000 -0.00000 2.06385 R26 2.06136 -0.00000 -0.00000 0.00000 0.00000 2.06136 R27 2.06391 0.00000 0.00000 -0.00000 0.00000 2.06391 R28 2.06258 0.00000 0.00000 -0.00000 0.00000 2.06258 R29 2.57710 0.00000 0.00000 -0.00000 0.00000 2.57710 R30 2.03926 0.00000 0.00000 -0.00000 0.00000 2.03926 R31 2.78286 -0.00000 -0.00000 -0.00000 -0.00000 2.78286 R32 2.71120 0.00000 -0.00000 0.00000 0.00000 2.71120 R33 2.64195 -0.00000 -0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 -0.00000 0.00000 2.04903 R37 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63929 -0.00000 -0.00000 0.00000 -0.00000 2.63929 R40 2.61617 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 -0.00000 -0.00000 -0.00000 -0.00000 2.04824 R42 2.04644 -0.00000 0.00000 -0.00000 0.00000 2.04644 R43 2.62958 0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63054 0.00000 0.00000 0.00000 0.00000 2.63054 R45 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R46 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R47 2.61484 0.00000 -0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 0.00000 -0.00000 0.00000 2.62515 R49 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 -0.00000 -0.00000 2.61111 R51 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 0.00000 0.00000 0.00000 0.00000 1.55983 A2 1.87129 0.00000 0.00000 -0.00000 0.00000 1.87129 A3 1.91139 -0.00000 -0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 0.00000 -0.00000 0.00000 0.00000 2.10248 A5 2.26616 0.00000 0.00000 -0.00000 -0.00000 2.26616 A6 1.78736 0.00000 0.00000 -0.00000 0.00000 1.78736 A7 1.78766 0.00000 0.00000 -0.00000 0.00000 1.78766 A8 1.96260 0.00000 -0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 -0.00000 -0.00000 0.00000 -0.00000 2.00995 A10 2.12365 0.00000 -0.00000 0.00000 -0.00000 2.12365 A11 2.14956 0.00000 0.00000 -0.00000 0.00000 2.14956 A12 1.92835 0.00000 -0.00000 0.00000 0.00000 1.92835 A13 2.14303 -0.00000 -0.00000 -0.00000 -0.00000 2.14303 A14 2.21180 -0.00000 0.00000 0.00000 0.00000 2.21180 A15 1.95290 0.00000 0.00001 0.00000 0.00001 1.95291 A16 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A17 1.85398 -0.00000 -0.00000 0.00000 0.00000 1.85398 A18 1.92480 -0.00000 -0.00000 -0.00000 -0.00001 1.92479 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91806 A20 1.90136 0.00000 -0.00000 0.00000 -0.00000 1.90135 A21 1.91807 0.00000 -0.00000 0.00000 -0.00000 1.91807 A22 1.92542 -0.00000 -0.00000 -0.00000 -0.00000 1.92542 A23 1.86601 0.00000 0.00000 0.00000 0.00000 1.86601 A24 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A25 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A26 1.92782 0.00000 -0.00000 0.00000 0.00000 1.92782 A27 1.93838 0.00000 0.00000 -0.00000 0.00000 1.93838 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88523 -0.00000 -0.00000 -0.00000 -0.00000 1.88523 A30 1.91050 -0.00000 0.00000 0.00000 0.00000 1.91050 A31 1.90815 -0.00000 -0.00000 0.00000 -0.00000 1.90815 A32 1.89248 -0.00000 -0.00000 -0.00000 -0.00000 1.89248 A33 1.91398 0.00000 0.00000 -0.00000 0.00000 1.91398 A34 1.93145 0.00000 0.00000 -0.00000 0.00000 1.93145 A35 1.93000 0.00000 -0.00000 0.00000 -0.00000 1.93000 A36 1.90150 -0.00000 -0.00000 0.00000 -0.00000 1.90149 A37 1.89358 -0.00000 -0.00000 0.00000 -0.00000 1.89358 A38 1.89263 -0.00000 -0.00000 -0.00000 -0.00000 1.89263 A39 1.98376 -0.00000 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2.09402 A58 2.09751 -0.00000 -0.00000 -0.00000 -0.00000 2.09750 A59 2.09166 0.00000 0.00000 -0.00000 0.00000 2.09166 A60 2.09290 -0.00000 -0.00000 0.00000 -0.00000 2.09290 A61 2.08973 -0.00000 -0.00000 -0.00000 -0.00000 2.08973 A62 2.10055 0.00000 0.00000 0.00000 0.00000 2.10055 A63 2.10640 0.00000 -0.00000 0.00000 -0.00000 2.10640 A64 2.08100 -0.00000 -0.00000 0.00000 -0.00000 2.08099 A65 2.09578 0.00000 0.00000 -0.00000 0.00000 2.09578 A66 2.10508 0.00000 0.00000 -0.00000 0.00000 2.10508 A67 2.13234 0.00000 -0.00000 0.00000 0.00000 2.13234 A68 2.04530 -0.00000 -0.00000 -0.00000 -0.00000 2.04530 A69 2.09118 0.00000 0.00000 0.00000 0.00000 2.09118 A70 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10194 -0.00000 -0.00000 -0.00000 -0.00000 2.10194 A72 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 A73 2.07411 -0.00000 -0.00000 0.00000 -0.00000 2.07411 A74 2.13734 -0.00000 -0.00000 -0.00000 -0.00000 2.13734 A75 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 A76 2.09257 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-3.13029 D28 0.01279 -0.00000 -0.00001 0.00000 -0.00001 0.01278 D29 -3.13987 -0.00000 -0.00001 -0.00000 -0.00002 -3.13988 D30 0.88828 0.00000 -0.00001 0.00001 0.00001 0.88829 D31 3.01117 0.00000 -0.00001 0.00001 0.00000 3.01117 D32 -1.15369 0.00000 -0.00001 0.00001 0.00001 -1.15368 D33 3.01984 0.00000 -0.00000 0.00001 0.00000 3.01984 D34 -1.14046 0.00000 -0.00001 0.00001 0.00000 -1.14046 D35 0.97787 0.00000 -0.00001 0.00001 0.00000 0.97787 D36 -1.16693 -0.00000 -0.00001 0.00001 -0.00000 -1.16693 D37 0.95596 -0.00000 -0.00001 0.00001 -0.00001 0.95595 D38 3.07429 -0.00000 -0.00001 0.00001 -0.00000 3.07428 D39 -1.01743 -0.00000 0.00000 -0.00001 -0.00001 -1.01744 D40 1.10608 0.00000 0.00001 -0.00001 0.00000 1.10609 D41 -3.10976 -0.00000 0.00000 -0.00001 -0.00000 -3.10976 D42 -3.13592 0.00000 0.00000 -0.00001 -0.00000 -3.13593 D43 -1.01241 0.00000 0.00001 -0.00001 0.00000 -1.01241 D44 1.05493 0.00000 0.00001 -0.00001 0.00000 1.05493 D45 1.04181 -0.00000 0.00000 -0.00001 -0.00000 1.04181 D46 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0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.11103 0.00000 0.00000 -0.00000 0.00000 -3.11103 D102 0.01924 -0.00000 -0.00000 0.00000 -0.00000 0.01924 D103 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D104 3.12895 0.00000 0.00000 -0.00000 -0.00000 3.12895 D105 -0.02424 -0.00000 -0.00000 -0.00000 -0.00001 -0.02424 D106 3.10848 -0.00000 -0.00000 0.00000 -0.00000 3.10848 D107 -3.13341 -0.00000 -0.00001 0.00000 -0.00001 -3.13342 D108 -0.00069 -0.00000 -0.00001 0.00000 -0.00000 -0.00070 D109 -3.14079 0.00000 -0.00000 0.00000 0.00000 -3.14079 D110 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D111 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D112 -3.12774 0.00000 0.00000 -0.00000 0.00000 -3.12774 D113 -3.14141 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D114 -0.00177 0.00000 0.00000 -0.00000 0.00000 -0.00177 D115 -0.00148 -0.00000 -0.00001 0.00000 -0.00000 -0.00148 D116 3.13816 0.00000 -0.00000 0.00000 0.00000 3.13816 D117 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D118 3.14122 0.00000 0.00001 -0.00000 0.00001 3.14122 D119 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D120 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D121 3.13449 0.00000 0.00000 0.00000 0.00001 3.13450 D122 0.00165 0.00000 0.00000 -0.00000 0.00000 0.00165 D123 -0.00727 0.00000 0.00000 0.00000 0.00000 -0.00727 D124 -3.14011 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.871895D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003754 7.876406 6.631043 2 9 0 -2.037017 10.798964 2.859972 3 9 0 2.342059 9.517012 -0.057530 4 8 0 1.068428 8.394005 4.422435 5 7 0 1.132556 11.116123 5.112541 6 7 0 2.111686 10.809757 5.992457 7 7 0 2.806433 12.409958 4.556681 8 7 0 -0.505588 7.375500 6.475058 9 7 0 3.789905 4.382683 12.017856 10 6 0 3.088137 11.611670 5.619904 11 6 0 1.571730 12.064838 4.262943 12 6 0 -0.112503 10.386956 5.120448 13 6 0 -0.073887 9.166368 4.164598 14 6 0 -1.363310 8.304995 4.347128 15 6 0 -1.347244 7.085099 3.417964 16 6 0 -1.492534 7.846433 5.774481 17 6 0 -2.215697 7.206368 8.006584 18 6 0 -0.890203 7.013077 7.750655 19 6 0 3.003255 4.831884 11.298730 20 6 0 0.112397 6.461232 8.677414 21 6 0 -0.129352 6.399442 10.053025 22 6 0 0.812282 5.864691 10.914068 23 6 0 2.024250 5.386543 10.408626 24 6 0 2.280186 5.453593 9.037261 25 6 0 1.330350 5.987008 8.182928 26 6 0 0.038766 9.658097 2.727441 27 6 0 1.154997 9.346333 1.957285 28 6 0 1.257121 9.832097 0.665142 29 6 0 0.283174 10.631354 0.093053 30 6 0 -0.835653 10.950745 0.852007 31 6 0 -0.934583 10.461746 2.140530 32 1 0 4.037371 11.627546 6.135787 33 1 0 0.962408 12.462188 3.463846 34 1 0 0.964553 8.014191 5.312975 35 1 0 -2.224909 8.931463 4.106366 36 1 0 -2.763577 6.975270 8.907110 37 1 0 -1.054955 6.790341 10.460657 38 1 0 0.620337 5.822158 11.979956 39 1 0 3.222319 5.085668 8.647632 40 1 0 1.524180 6.036201 7.118620 41 1 0 1.941970 8.734626 2.376190 42 1 0 0.407207 10.991287 -0.920809 43 1 0 -1.632909 11.572145 0.462403 44 1 0 -0.928003 11.056606 4.845642 45 1 0 -0.261636 10.050336 6.145825 46 1 0 -0.449632 6.493832 3.603953 47 1 0 -2.225860 6.459153 3.588470 48 1 0 -1.344603 7.399023 2.372615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867946 0.000000 3 F 8.718160 5.415858 0.000000 4 O 4.661387 4.227163 4.790968 0.000000 5 N 5.469065 3.901391 5.545240 2.808965 0.000000 6 N 5.931278 5.198492 6.190848 3.064182 1.351594 7 N 7.656001 5.378953 5.465869 4.377964 2.187431 8 N 2.552661 5.209053 7.441094 2.779953 4.304907 9 N 9.347602 12.609065 13.201232 9.010413 10.004203 10 C 7.217045 5.877492 6.097334 3.983281 2.080211 11 C 6.639723 4.073551 5.074575 3.708608 1.347127 12 C 4.116320 2.997208 5.795959 2.419437 1.442886 13 C 4.041222 2.867280 4.877100 1.402822 2.481057 14 C 2.844470 2.980838 5.882156 2.434532 3.836359 15 C 3.700550 3.818368 5.621763 2.925349 5.026943 16 C 1.737349 4.184288 7.176858 2.947268 4.245013 17 C 1.721075 6.279036 9.546840 5.004207 5.905292 18 C 2.542827 6.290223 8.813907 4.101249 5.280737 19 C 8.193936 11.498827 12.302530 7.982211 9.014439 20 C 3.987575 7.568258 9.518846 4.770163 5.951223 21 C 4.706758 8.644940 10.865102 6.092331 6.946068 22 C 6.078934 9.865800 11.664289 6.971681 7.831847 23 C 6.763903 10.137572 11.256207 6.767045 7.853134 24 C 6.291259 9.239596 9.961447 5.604551 6.984606 25 C 4.976207 7.926408 9.021620 4.472532 5.981155 26 C 5.260177 2.372344 3.616784 2.351837 3.001820 27 C 6.426500 3.621316 2.344723 2.644124 3.617776 28 C 7.587606 4.074733 1.341128 4.027526 4.630723 29 C 7.819140 3.614861 2.345941 4.936183 5.113874 30 C 6.895613 2.344831 3.602874 4.786481 4.696099 31 C 5.579440 1.358923 4.057138 3.673513 3.678875 32 H 7.993358 6.950950 6.759113 4.712323 3.121944 33 H 6.840393 3.482460 4.793494 4.180939 2.135190 34 H 4.183748 4.773008 5.744416 0.973709 3.112938 35 H 2.844949 2.253079 6.207906 3.351840 4.130097 36 H 2.459718 7.191412 10.625100 6.067073 6.835589 37 H 4.432076 8.648926 11.384494 6.598531 7.218029 38 H 6.779738 10.724003 12.708947 7.995705 8.686185 39 H 7.114692 9.685008 9.807727 5.782441 7.295914 40 H 4.911851 7.314514 8.017612 3.610590 5.475703 41 H 6.580312 4.508645 2.587507 2.250826 3.716759 42 H 8.852548 4.506165 2.581160 5.977738 6.078078 43 H 7.320506 2.551362 4.504916 5.751491 5.429507 44 H 4.196435 2.288925 6.091366 3.354741 2.078626 45 H 3.532793 3.809102 6.748724 2.735430 2.036504 46 H 4.195036 4.648383 5.508141 2.566140 5.113192 47 H 3.445429 4.404581 6.596189 3.910433 5.940465 48 H 4.595093 3.503791 4.897240 3.318806 5.240262 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344783 6.324194 0.000000 9 N 8.968228 11.003340 7.624356 0.000000 10 C 1.317315 1.359067 5.620612 9.679076 0.000000 11 C 2.204087 1.315250 5.585570 11.138872 2.084752 12 C 2.426145 3.595909 3.325410 9.942550 3.463160 13 C 3.289153 4.355554 2.954962 9.974276 4.253917 14 C 4.588740 5.855032 2.475426 10.038935 5.689415 15 C 5.697832 6.848638 3.184108 10.375524 6.709023 16 C 4.671103 6.386699 1.298710 8.881522 5.931564 17 C 5.980582 8.012552 2.301880 7.754402 7.296135 18 C 5.149502 7.279624 1.380734 6.857943 6.443163 19 C 8.042785 10.145008 6.484580 1.156607 8.844307 20 C 5.487788 7.721763 2.463364 5.385441 6.688080 21 C 6.400104 8.657652 3.727746 4.825811 7.561224 22 C 7.096786 9.339890 4.870742 3.504416 8.138517 23 C 6.994386 9.175263 5.082222 2.591311 7.925650 24 C 6.163417 8.291174 4.244896 3.508567 7.088937 25 C 5.354208 7.522152 2.866251 4.830107 6.426175 26 C 4.035301 4.310318 4.421674 11.323111 4.634809 27 C 4.397667 4.343950 5.201154 11.523699 4.720546 28 C 5.483283 4.918314 6.549591 12.845046 5.573972 29 C 6.178855 5.427176 7.207823 13.912008 6.274943 30 C 5.927133 5.396175 6.671583 13.755413 6.210136 31 C 4.923231 4.860917 5.338266 12.523472 5.441566 32 H 2.097042 2.149640 6.231651 9.335310 1.080478 33 H 3.231910 2.144165 6.090715 12.101414 3.144946 34 H 3.097224 4.825689 1.979817 8.131782 4.188755 35 H 5.088358 6.133280 3.314783 10.929824 6.140258 36 H 6.853224 8.915553 3.342690 7.703660 8.157480 37 H 6.793241 9.019277 4.065614 5.629774 7.990201 38 H 7.934129 10.162832 5.829621 3.481334 8.947555 39 H 6.406922 8.399647 4.884741 3.489234 7.195404 40 H 4.939660 6.988025 2.515522 5.645365 5.981469 41 H 4.172812 4.360035 4.963716 10.738528 4.484725 42 H 7.122602 6.145878 8.282872 14.917283 7.095998 43 H 6.721959 6.096950 7.418538 14.650043 6.992113 44 H 3.258194 3.982597 4.047712 10.873847 4.127585 45 H 2.496577 4.184046 2.706041 9.111422 3.733006 46 H 5.558103 6.819839 3.003950 9.655277 6.540041 47 H 6.597061 7.853248 3.483019 10.561993 7.675528 48 H 6.056591 6.863725 4.187426 11.335437 6.923905 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334495 1.550799 0.000000 14 C 4.770532 2.548942 1.561376 0.000000 15 C 5.833713 3.914754 2.551584 1.533542 0.000000 16 C 5.428574 2.964204 2.519229 1.504764 2.480708 17 C 7.208619 4.782191 4.815581 3.914737 4.671654 18 C 6.614041 4.348087 4.261789 3.671086 4.357326 19 C 10.191526 8.873440 8.896764 8.913706 9.279564 20 C 7.281320 5.302254 5.264787 4.932398 5.493776 21 C 8.277405 6.342780 6.506345 6.140931 6.780665 22 C 9.124475 7.407573 7.565826 7.335733 7.895855 23 C 9.087014 7.585161 7.594547 7.532243 7.944899 24 C 8.185633 6.738283 6.562714 6.588088 6.884516 25 C 7.236336 5.551590 5.312927 5.228980 5.574962 26 C 3.240394 2.506113 1.523124 2.533790 3.003026 27 C 3.588871 3.563012 2.532740 3.624584 3.675319 28 C 4.245973 4.693985 3.802758 4.770296 4.680464 29 C 4.593826 5.048861 4.341791 5.120548 5.127301 30 C 4.321016 4.365821 3.838951 4.415234 4.667878 31 C 3.654606 3.092138 2.552577 3.115198 3.633713 32 H 3.127004 4.448756 5.181257 6.588323 7.550793 33 H 1.080609 2.864673 3.525250 4.844730 5.852323 34 H 4.228354 2.612878 1.929933 2.537001 3.130285 35 H 4.925142 2.758457 2.164594 1.092145 2.157140 36 H 8.140447 5.745137 5.875948 4.952004 5.669990 37 H 8.551693 6.507049 6.800615 6.305909 7.054916 38 H 9.971384 8.272078 8.529098 8.267974 8.875477 39 H 8.405876 7.187887 6.900339 7.063030 7.226898 40 H 6.670954 5.059693 4.591080 4.600673 4.800012 41 H 3.845417 3.805524 2.729191 3.872216 3.824286 42 H 5.420324 6.093612 5.424310 6.172687 6.096012 43 H 4.995655 5.041199 4.682366 5.083113 5.380569 44 H 2.757669 1.090408 2.183193 2.830083 4.241096 45 H 3.311298 1.089473 2.177593 2.737739 4.172818 46 H 5.962909 4.191638 2.756439 2.160423 1.090824 47 H 6.804434 4.716023 3.505985 2.174095 1.092176 48 H 5.817919 4.242217 2.819474 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363743 0.000000 19 C 7.734142 6.611646 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228846 0.000000 21 C 4.717836 3.031812 2.501269 3.717829 1.398058 22 C 5.971166 4.407064 3.771528 2.452554 2.418330 23 C 6.316180 5.201800 4.266668 1.434707 2.794143 24 C 5.532163 4.934317 3.760148 2.454301 2.417465 25 C 4.150512 3.753983 2.484056 3.720369 1.397432 26 C 3.861536 6.242030 5.752547 10.273633 6.754817 27 C 4.881609 7.248107 6.571915 10.538449 7.387216 28 C 6.132603 8.535321 7.922271 11.879576 8.767533 29 C 6.571724 8.977687 8.550299 12.907358 9.545173 30 C 5.856535 8.192244 7.943523 12.700854 9.071468 31 C 4.511848 6.830032 6.585498 11.448779 7.735059 32 H 6.708742 7.883373 6.941333 8.596883 6.968220 33 H 5.715853 7.639402 7.176469 11.125287 7.994703 34 H 2.505675 4.245244 3.222519 7.079029 3.802276 35 H 2.120441 4.264709 4.329259 9.791340 5.697325 36 H 3.491108 1.079132 2.201896 6.600781 2.930567 37 H 4.823593 2.746429 2.724126 4.583339 2.156613 38 H 6.860745 5.074131 4.646182 2.668897 3.401941 39 H 6.173059 5.871996 4.629505 2.672212 3.400688 40 H 3.766193 4.018016 2.680112 4.594711 2.145605 41 H 4.912544 7.164015 6.314254 9.796399 6.944140 42 H 7.637149 10.045078 9.628277 13.928204 10.617636 43 H 6.489901 8.735807 8.628750 13.577596 9.831273 44 H 3.389196 5.145294 4.979022 9.790011 6.073086 45 H 2.551509 3.920324 3.492208 8.027714 4.408006 46 H 2.761950 4.796859 4.202244 8.596167 5.104600 47 H 2.690903 4.480867 4.406200 9.457260 5.600429 48 H 3.434349 5.704168 5.410984 10.255223 6.538562 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019431 9.055889 9.010490 7.906684 6.701300 27 C 8.710610 9.615781 9.373404 8.157545 7.076330 28 C 10.091470 10.999031 10.737175 9.503175 8.444358 29 C 10.829602 11.836190 11.702582 10.525974 9.386831 30 C 10.289409 11.394240 11.422275 10.340480 9.114420 31 C 8.930749 10.057804 10.142672 9.109404 7.852628 32 H 7.748510 8.151299 7.826873 7.044427 6.582888 33 H 9.020316 9.952653 9.971070 9.050961 8.020790 34 H 5.125633 6.001315 5.830365 4.707214 3.532691 35 H 6.794500 8.060671 8.386912 7.530284 6.158574 36 H 2.929819 4.248298 5.263259 5.269914 4.273330 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146708 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398807 2.151046 1.083880 2.146604 40 H 3.387749 3.865442 3.390615 2.142933 1.082932 41 H 8.287174 9.077889 8.702669 7.432996 6.453037 42 H 11.907895 12.903891 12.743002 11.547176 10.429431 43 H 10.999889 12.156944 12.270446 11.237312 9.979036 44 H 7.031632 8.173761 8.474208 7.697786 6.475991 45 H 5.349087 6.434987 6.719205 5.995941 4.816102 46 H 6.457710 7.444866 7.324599 6.168860 4.938848 47 H 6.796277 7.952866 8.107309 7.141773 5.829117 48 H 7.839942 8.942189 8.942970 7.832069 6.550488 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383716 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611096 5.565240 6.393855 7.183385 7.219609 33 H 3.042751 3.466319 3.851880 3.895582 3.512717 34 H 3.200702 3.615457 4.999273 5.878895 5.635985 35 H 2.748391 4.026715 4.977720 5.028597 4.074112 36 H 7.296506 8.323294 9.605077 10.016848 9.187273 37 H 8.320029 9.150099 10.514280 11.136929 10.472975 38 H 10.033030 10.637650 12.021236 12.827334 12.339107 39 H 8.129623 8.196818 9.492668 10.610091 10.565890 40 H 5.882775 6.142691 7.491831 8.486113 8.306142 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166306 1.083303 44 H 2.716108 3.950509 4.873476 4.922894 3.996104 45 H 3.453903 4.477314 5.691409 6.104953 5.400439 46 H 3.319545 3.663757 4.763783 5.475629 5.252266 47 H 4.012872 4.735691 5.661604 5.993368 5.440157 48 H 2.672644 3.195703 3.950226 4.277152 3.896924 31 32 33 34 35 31 C 0.000000 32 H 6.483941 0.000000 33 H 3.058023 4.158280 0.000000 34 H 4.434146 4.814101 4.817049 0.000000 35 H 2.805569 7.113618 4.799775 3.531283 0.000000 36 H 7.828623 8.693492 8.580114 5.281677 5.211909 37 H 9.094956 8.248324 9.230112 5.663466 6.806630 38 H 10.988988 8.918126 10.804218 7.026530 8.930656 39 H 9.408742 7.054774 9.294723 4.979326 8.067560 40 H 7.100165 6.208481 7.413924 2.736052 5.613544 41 H 3.363486 5.185968 4.004655 3.177904 4.516097 42 H 3.384171 7.961059 4.658004 6.930642 6.036837 43 H 2.129966 8.021373 4.066511 6.552396 4.538957 44 H 2.769752 5.161917 2.731057 3.613372 2.597061 45 H 4.082218 4.579208 3.808979 2.518545 3.043964 46 H 4.256892 7.273129 6.134718 2.689269 3.057134 47 H 4.447997 8.510534 6.798310 3.945985 2.525972 48 H 3.098751 7.810731 5.669985 3.788977 2.475723 36 37 38 39 40 36 H 0.000000 37 H 2.316700 0.000000 38 H 4.714120 2.460132 0.000000 39 H 6.282427 4.948540 4.291517 0.000000 40 H 4.739769 4.288342 4.949276 2.474887 0.000000 41 H 8.239564 8.838575 10.122327 7.367847 5.472356 42 H 11.080174 12.219805 13.899463 11.591215 9.509623 43 H 9.681051 11.097962 13.068798 11.517187 9.215156 44 H 6.043357 7.053051 8.983053 8.205632 6.031923 45 H 4.831194 5.465775 7.258956 6.560862 4.499861 46 H 5.805997 6.889755 8.470738 6.395690 4.056876 47 H 5.370610 6.979087 8.883898 7.560704 5.167557 48 H 6.700200 8.116083 9.932194 8.098409 5.710671 41 42 43 44 45 41 H 0.000000 42 H 4.279980 0.000000 43 H 4.949127 2.532340 0.000000 44 H 4.441456 5.919376 4.469391 0.000000 45 H 4.560386 7.160312 6.041323 1.774007 0.000000 46 H 3.499760 6.436983 6.087589 4.752845 4.375521 47 H 4.900838 6.914252 6.022173 4.939786 4.826474 48 H 3.547593 5.178788 4.598584 4.434786 4.737024 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338053 0.0735403 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1355277884 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0944211980 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000507 -0.000173 0.000304 Rot= 1.000000 0.000009 -0.000004 0.000013 Ang= 0.00 deg. B after Tr= 0.000016 0.000016 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000208 -0.000000270 -0.000000365 2 9 -0.000000166 -0.000000001 0.000000080 3 9 0.000000308 0.000000354 0.000000229 4 8 0.000000141 0.000000035 0.000000135 5 7 -0.000000017 0.000000241 0.000000223 6 7 -0.000000176 -0.000000071 -0.000000070 7 7 -0.000000505 0.000000355 0.000000443 8 7 -0.000000223 0.000000042 -0.000000134 9 7 -0.000000347 0.000000353 -0.000000043 10 6 -0.000000392 0.000000184 0.000000513 11 6 -0.000000293 0.000000087 -0.000000018 12 6 -0.000000027 0.000000245 0.000000075 13 6 -0.000000072 -0.000000236 -0.000000091 14 6 0.000000251 -0.000000209 -0.000000045 15 6 0.000000366 -0.000000108 -0.000000096 16 6 0.000000363 -0.000000235 -0.000000180 17 6 -0.000000178 -0.000000217 -0.000000172 18 6 0.000000291 -0.000000239 -0.000000554 19 6 0.000000180 -0.000000311 0.000000554 20 6 0.000000034 -0.000000225 -0.000000136 21 6 -0.000000198 -0.000000208 -0.000000015 22 6 -0.000000208 -0.000000104 0.000000034 23 6 -0.000000211 0.000000074 -0.000000154 24 6 -0.000000049 0.000000148 0.000000021 25 6 -0.000000068 0.000000045 -0.000000093 26 6 0.000000388 0.000000026 0.000000252 27 6 0.000000169 0.000000052 0.000000146 28 6 0.000000110 0.000000182 0.000000028 29 6 0.000000490 0.000000200 0.000000136 30 6 0.000000253 0.000000092 -0.000000149 31 6 0.000000198 -0.000000248 -0.000000171 32 1 -0.000000205 0.000000205 0.000000357 33 1 -0.000000190 0.000000173 0.000000237 34 1 0.000000092 0.000000139 -0.000000147 35 1 -0.000000067 -0.000000166 -0.000000199 36 1 -0.000000224 -0.000000371 -0.000000117 37 1 -0.000000339 -0.000000228 -0.000000142 38 1 -0.000000302 -0.000000167 -0.000000020 39 1 0.000000091 0.000000176 0.000000126 40 1 0.000000063 0.000000070 0.000000061 41 1 0.000000097 0.000000287 0.000000067 42 1 0.000000298 0.000000166 0.000000102 43 1 0.000000059 -0.000000014 -0.000000055 44 1 -0.000000312 -0.000000042 -0.000000006 45 1 -0.000000170 -0.000000088 -0.000000057 46 1 0.000000233 0.000000060 -0.000000161 47 1 0.000000323 -0.000000179 -0.000000254 48 1 0.000000346 -0.000000057 -0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000554 RMS 0.000000217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000107 Search for a local minimum. Step number 138 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 DE= -1.69D-10 DEPred=-1.87D-10 R= 9.01D-01 Trust test= 9.01D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00006 0.00102 0.00193 0.00241 0.00357 Eigenvalues --- 0.00409 0.00660 0.00795 0.01156 0.01302 Eigenvalues --- 0.01405 0.01509 0.01698 0.01808 0.01963 Eigenvalues --- 0.01970 0.02012 0.02086 0.02094 0.02146 Eigenvalues --- 0.02148 0.02183 0.02223 0.02250 0.02256 Eigenvalues --- 0.02270 0.02347 0.02383 0.02468 0.02745 Eigenvalues --- 0.02871 0.03033 0.03722 0.03883 0.04252 Eigenvalues --- 0.04647 0.04717 0.04951 0.05171 0.05459 Eigenvalues --- 0.05517 0.05825 0.06194 0.06261 0.06991 Eigenvalues --- 0.07558 0.08245 0.08876 0.09000 0.11420 Eigenvalues --- 0.12007 0.12172 0.13250 0.14101 0.14554 Eigenvalues --- 0.14887 0.15241 0.15351 0.15552 0.15821 Eigenvalues --- 0.15859 0.15868 0.15928 0.16069 0.16274 Eigenvalues --- 0.17304 0.18383 0.19659 0.20316 0.20363 Eigenvalues --- 0.20943 0.21107 0.21672 0.22304 0.22541 Eigenvalues --- 0.22667 0.23096 0.23410 0.23576 0.23887 Eigenvalues --- 0.24289 0.24998 0.25116 0.25180 0.26870 Eigenvalues --- 0.27159 0.28209 0.28353 0.29467 0.31159 Eigenvalues --- 0.32208 0.32359 0.32670 0.33305 0.34011 Eigenvalues --- 0.34466 0.34627 0.34908 0.34994 0.35453 Eigenvalues --- 0.35494 0.35530 0.35595 0.35678 0.35932 Eigenvalues --- 0.36035 0.36533 0.36566 0.37053 0.37667 Eigenvalues --- 0.37995 0.38500 0.38842 0.39825 0.41248 Eigenvalues --- 0.42536 0.42862 0.43065 0.43951 0.44745 Eigenvalues --- 0.45124 0.45777 0.46463 0.46917 0.47422 Eigenvalues --- 0.47584 0.48214 0.49482 0.50920 0.51189 Eigenvalues --- 0.52187 0.53392 0.54181 0.55443 0.57341 Eigenvalues --- 0.61159 0.63698 1.22028 Eigenvalue 1 is 6.01D-05 Eigenvector: D75 D76 D73 D65 D15 1 0.31606 0.28046 0.24525 0.24288 -0.23538 D16 D74 D63 D14 D59 1 -0.21162 0.20964 0.20433 -0.18552 -0.16537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.77955548D-11. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.12004. Iteration 1 RMS(Cart)= 0.00005769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 -0.00000 0.00000 3.28311 R2 3.25236 0.00000 0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 0.00000 0.00000 0.00000 0.00000 2.56800 R4 2.53436 -0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 0.00000 0.00000 0.00000 0.00000 2.65095 R6 1.84004 -0.00000 -0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 -0.00000 0.00000 -0.00001 -0.00001 2.55414 R8 2.54570 -0.00000 -0.00000 0.00000 0.00000 2.54571 R9 2.72666 -0.00000 -0.00000 -0.00000 -0.00001 2.72665 R10 2.48936 -0.00000 -0.00000 -0.00000 -0.00000 2.48936 R11 2.56827 0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 -0.00000 0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 -0.00000 -0.00000 0.00000 0.00000 2.45421 R14 2.60921 -0.00000 0.00000 -0.00000 -0.00000 2.60920 R15 2.18567 -0.00000 -0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.93058 0.00000 -0.00000 -0.00000 -0.00000 2.93058 R19 2.06057 0.00000 0.00000 0.00001 0.00001 2.06058 R20 2.05881 -0.00000 -0.00000 0.00000 0.00000 2.05881 R21 2.95057 -0.00000 0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 -0.00000 -0.00000 -0.00000 -0.00000 2.87829 R23 2.89797 -0.00000 -0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 -0.00000 0.00000 0.00000 0.00000 2.84359 R25 2.06385 0.00000 0.00000 0.00000 0.00001 2.06386 R26 2.06136 -0.00000 -0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 0.00000 -0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 0.00000 -0.00000 0.00000 0.00000 2.06258 R29 2.57710 0.00000 -0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 0.00000 -0.00000 0.00000 0.00000 2.03926 R31 2.78286 0.00000 0.00000 -0.00000 -0.00000 2.78285 R32 2.71120 0.00000 -0.00000 0.00000 0.00000 2.71120 R33 2.64195 0.00000 0.00000 -0.00000 -0.00000 2.64194 R34 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 0.00000 -0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 0.00000 -0.00000 0.00000 0.00000 2.04903 R37 2.64086 0.00000 -0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 0.00000 -0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 0.00000 0.00000 0.00000 0.00000 2.63929 R40 2.61616 0.00000 0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 0.00000 0.00000 -0.00000 -0.00000 2.04824 R42 2.04644 -0.00000 -0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 -0.00000 -0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 -0.00000 -0.00000 0.00000 0.00000 2.63054 R45 2.61577 -0.00000 -0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 -0.00000 -0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 0.00000 -0.00000 0.00000 0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 0.00000 0.00000 2.04654 R50 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 -0.00000 -0.00000 0.00000 -0.00000 1.55983 A2 1.87129 0.00000 -0.00000 0.00001 0.00001 1.87130 A3 1.91139 0.00000 0.00000 0.00000 0.00000 1.91139 A4 2.10248 -0.00000 -0.00000 0.00001 0.00001 2.10249 A5 2.26616 0.00000 0.00000 -0.00000 -0.00000 2.26615 A6 1.78736 -0.00000 -0.00000 -0.00000 -0.00000 1.78736 A7 1.78766 0.00000 -0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 -0.00000 0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 -0.00000 0.00000 0.00000 0.00000 2.00995 A10 2.12365 0.00000 0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 0.00000 -0.00000 -0.00000 -0.00000 2.14956 A12 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 0.00000 0.00000 -0.00000 -0.00000 2.14303 A14 2.21180 0.00000 -0.00000 0.00000 0.00000 2.21180 A15 1.95291 0.00000 -0.00000 0.00000 0.00000 1.95291 A16 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A17 1.85398 0.00000 -0.00000 0.00001 0.00000 1.85399 A18 1.92479 0.00000 0.00000 -0.00000 -0.00000 1.92479 A19 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91805 A20 1.90135 0.00000 0.00000 0.00000 0.00000 1.90136 A21 1.91807 -0.00000 0.00000 0.00000 0.00000 1.91807 A22 1.92542 0.00000 0.00000 0.00000 0.00000 1.92542 A23 1.86601 -0.00000 -0.00000 -0.00000 -0.00000 1.86601 A24 1.91940 -0.00000 0.00000 -0.00001 -0.00000 1.91940 A25 1.90637 0.00000 0.00000 -0.00000 -0.00000 1.90637 A26 1.92782 0.00000 -0.00000 0.00000 0.00000 1.92782 A27 1.93838 -0.00000 -0.00000 -0.00000 -0.00000 1.93838 A28 1.92829 -0.00000 -0.00000 -0.00000 -0.00000 1.92829 A29 1.88523 0.00000 0.00000 0.00000 0.00000 1.88524 A30 1.91050 0.00000 -0.00000 -0.00000 -0.00000 1.91050 A31 1.90815 -0.00000 0.00000 -0.00000 -0.00000 1.90815 A32 1.89248 -0.00000 0.00000 0.00000 0.00000 1.89248 A33 1.91398 0.00000 -0.00000 -0.00000 -0.00000 1.91398 A34 1.93145 -0.00000 -0.00000 -0.00000 -0.00000 1.93145 A35 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A36 1.90149 0.00000 0.00000 0.00000 0.00000 1.90149 A37 1.89358 -0.00000 0.00000 0.00000 0.00000 1.89358 A38 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A39 1.98376 0.00000 0.00000 -0.00000 -0.00000 1.98376 A40 2.13780 -0.00000 -0.00000 0.00000 0.00000 2.13780 A41 2.16148 0.00000 0.00000 -0.00000 -0.00000 2.16148 A42 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A43 2.11514 0.00000 -0.00000 0.00000 0.00000 2.11514 A44 2.23918 0.00000 0.00000 -0.00000 -0.00000 2.23918 A45 1.98987 0.00000 -0.00000 0.00000 0.00000 1.98988 A46 2.08302 0.00000 0.00000 -0.00000 -0.00000 2.08302 A47 2.21023 -0.00000 0.00000 0.00000 0.00000 2.21023 A48 2.11537 -0.00000 0.00000 0.00000 0.00000 2.11537 A49 2.09193 0.00000 0.00000 -0.00000 -0.00000 2.09193 A50 2.07588 0.00000 -0.00000 0.00000 0.00000 2.07588 A51 2.10804 0.00000 0.00000 -0.00000 -0.00000 2.10804 A52 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A53 2.07874 0.00000 -0.00000 0.00000 0.00000 2.07874 A54 2.09142 -0.00000 0.00000 0.00000 0.00000 2.09142 A55 2.10213 0.00000 -0.00000 -0.00000 -0.00000 2.10213 A56 2.08959 0.00000 0.00000 0.00000 0.00000 2.08960 A57 2.09402 -0.00000 -0.00000 -0.00000 -0.00000 2.09402 A58 2.09750 0.00000 0.00000 0.00000 0.00000 2.09751 A59 2.09166 -0.00000 -0.00000 0.00000 0.00000 2.09166 A60 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A61 2.08973 -0.00000 0.00000 0.00000 0.00000 2.08973 A62 2.10055 -0.00000 -0.00000 -0.00000 -0.00000 2.10055 A63 2.10640 -0.00000 0.00000 -0.00000 -0.00000 2.10640 A64 2.08099 0.00000 0.00000 -0.00000 -0.00000 2.08099 A65 2.09578 0.00000 -0.00000 0.00000 0.00000 2.09578 A66 2.10508 -0.00000 -0.00000 -0.00000 -0.00000 2.10508 A67 2.13234 0.00000 -0.00000 0.00000 0.00000 2.13235 A68 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 A69 2.09118 0.00000 -0.00000 0.00000 0.00000 2.09118 A70 2.09001 -0.00000 -0.00000 -0.00000 -0.00000 2.09001 A71 2.10194 -0.00000 0.00000 -0.00000 -0.00000 2.10194 A72 2.07174 -0.00000 -0.00000 -0.00000 -0.00000 2.07174 A73 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07410 A74 2.13734 0.00000 0.00000 0.00000 0.00000 2.13734 A75 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 A76 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09257 A77 2.12621 0.00000 -0.00000 0.00000 0.00000 2.12621 A78 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A79 2.12719 0.00000 -0.00000 0.00000 0.00000 2.12719 A80 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A81 2.07980 -0.00000 -0.00000 0.00000 -0.00000 2.07980 A82 2.05327 0.00000 0.00000 -0.00000 -0.00000 2.05326 A83 2.15009 -0.00000 -0.00000 0.00000 0.00000 2.15009 A84 3.13950 -0.00000 -0.00000 0.00003 0.00003 3.13953 A85 3.14453 -0.00000 -0.00000 -0.00001 -0.00001 3.14452 D1 -0.00088 0.00000 -0.00000 0.00001 0.00001 -0.00087 D2 3.12333 0.00000 -0.00000 0.00001 0.00001 3.12333 D3 0.00786 0.00000 0.00000 -0.00002 -0.00002 0.00784 D4 -3.11157 -0.00000 0.00000 -0.00001 -0.00001 -3.11158 D5 1.15827 -0.00000 0.00000 -0.00001 -0.00001 1.15827 D6 -0.96101 0.00000 0.00000 -0.00001 -0.00000 -0.96102 D7 -3.05787 0.00000 0.00000 -0.00001 -0.00001 -3.05788 D8 0.00897 0.00000 0.00000 -0.00001 -0.00001 0.00896 D9 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-0.00055 D118 3.14122 0.00000 -0.00000 0.00000 0.00000 3.14123 D119 -3.14016 -0.00000 0.00000 -0.00001 -0.00001 -3.14016 D120 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D121 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D122 0.00165 0.00000 -0.00000 0.00000 0.00000 0.00165 D123 -0.00727 -0.00000 -0.00000 -0.00001 -0.00001 -0.00728 D124 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000319 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-5.221149D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003763 7.876397 6.631051 2 9 0 -2.036988 10.798968 2.859965 3 9 0 2.342101 9.516968 -0.057495 4 8 0 1.068429 8.393980 4.422457 5 7 0 1.132551 11.116141 5.112514 6 7 0 2.111741 10.809768 5.992354 7 7 0 2.806330 12.410099 4.556644 8 7 0 -0.505592 7.375501 6.475073 9 7 0 3.789912 4.382637 12.017815 10 6 0 3.088132 11.611752 5.619798 11 6 0 1.571628 12.064939 4.262955 12 6 0 -0.112489 10.386947 5.120464 13 6 0 -0.073876 9.166358 4.164615 14 6 0 -1.363310 8.305003 4.347142 15 6 0 -1.347252 7.085111 3.417977 16 6 0 -1.492539 7.846436 5.774495 17 6 0 -2.215704 7.206371 8.006596 18 6 0 -0.890212 7.013073 7.750664 19 6 0 3.003241 4.831840 11.298717 20 6 0 0.112386 6.461219 8.677419 21 6 0 -0.129347 6.399451 10.053032 22 6 0 0.812286 5.864688 10.914069 23 6 0 2.024236 5.386507 10.408617 24 6 0 2.280157 5.453539 9.037247 25 6 0 1.330323 5.986966 8.182921 26 6 0 0.038791 9.658084 2.727459 27 6 0 1.155027 9.346315 1.957314 28 6 0 1.257162 9.832069 0.665168 29 6 0 0.283224 10.631325 0.093064 30 6 0 -0.835607 10.950728 0.852007 31 6 0 -0.934550 10.461736 2.140533 32 1 0 4.037395 11.627638 6.135627 33 1 0 0.962239 12.462313 3.463919 34 1 0 0.964554 8.014170 5.312997 35 1 0 -2.224905 8.931479 4.106376 36 1 0 -2.763583 6.975275 8.907123 37 1 0 -1.054936 6.790379 10.460670 38 1 0 0.620354 5.822173 11.979959 39 1 0 3.222277 5.085590 8.647608 40 1 0 1.524138 6.036144 7.118609 41 1 0 1.941993 8.734606 2.376227 42 1 0 0.407266 10.991247 -0.920801 43 1 0 -1.632860 11.572126 0.462393 44 1 0 -0.928013 11.056581 4.845677 45 1 0 -0.261585 10.050325 6.145847 46 1 0 -0.449633 6.493850 3.603954 47 1 0 -2.225861 6.459159 3.588497 48 1 0 -1.344629 7.399036 2.372628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867973 0.000000 3 F 8.718163 5.415858 0.000000 4 O 4.661386 4.227170 4.790961 0.000000 5 N 5.469094 3.901353 5.545210 2.808995 0.000000 6 N 5.931355 5.198455 6.190725 3.064165 1.351590 7 N 7.656030 5.378866 5.465894 4.378073 2.187431 8 N 2.552661 5.209060 7.441080 2.779942 4.304936 9 N 9.347599 12.609056 13.201160 9.010373 10.004241 10 C 7.217110 5.877427 6.097239 3.983325 2.080207 11 C 6.639726 4.073472 5.074650 3.708718 1.347129 12 C 4.116333 2.997218 5.795958 2.419442 1.442883 13 C 4.041230 2.867287 4.877098 1.402823 2.481055 14 C 2.844473 2.980839 5.882156 2.434531 3.836354 15 C 3.700541 3.818357 5.621757 2.925343 5.026936 16 C 1.737349 4.184299 7.176855 2.947264 4.245031 17 C 1.721074 6.279053 9.546832 5.004198 5.905322 18 C 2.542825 6.290234 8.813892 4.101237 5.280775 19 C 8.193933 11.498829 12.302482 7.982186 9.014490 20 C 3.987572 7.568266 9.518821 4.770145 5.951268 21 C 4.706760 8.644945 10.865069 6.092306 6.946098 22 C 6.078935 9.865803 11.664248 6.971653 7.831882 23 C 6.763899 10.137575 11.256164 6.767020 7.853185 24 C 6.291251 9.239599 9.961407 5.604531 6.984669 25 C 4.976198 7.926412 9.021588 4.472515 5.981216 26 C 5.260187 2.372348 3.616783 2.351836 3.001788 27 C 6.426508 3.621318 2.344722 2.644120 3.617745 28 C 7.587614 4.074734 1.341127 4.027523 4.630686 29 C 7.819154 3.614862 2.345940 4.936183 5.113832 30 C 6.895633 2.344833 3.602872 4.786484 4.696054 31 C 5.579459 1.358925 4.057136 3.673516 3.678835 32 H 7.993444 6.950884 6.758972 4.712351 3.121939 33 H 6.840359 3.482361 4.793687 4.181077 2.135193 34 H 4.183752 4.773021 5.744408 0.973708 3.112980 35 H 2.844960 2.253080 6.207911 3.351844 4.130082 36 H 2.459718 7.191432 10.625092 6.067064 6.835619 37 H 4.432082 8.648927 11.384461 6.598503 7.218040 38 H 6.779740 10.724004 12.708903 7.995674 8.686210 39 H 7.114681 9.685008 9.807683 5.782422 7.295985 40 H 4.911836 7.314518 8.017585 3.610582 5.475777 41 H 6.580315 4.508646 2.587504 2.250821 3.716743 42 H 8.852563 4.506167 2.581160 5.977737 6.078036 43 H 7.320528 2.551362 4.504916 5.751494 5.429461 44 H 4.196411 2.288939 6.091399 3.354749 2.078623 45 H 3.532835 3.809139 6.748711 2.735414 2.036506 46 H 4.195036 4.648361 5.508106 2.566117 5.113183 47 H 3.445407 4.404586 6.596190 3.910418 5.940458 48 H 4.595080 3.503769 4.897255 3.318819 5.240254 6 7 8 9 10 6 N 0.000000 7 N 2.259376 0.000000 8 N 4.344841 6.324270 0.000000 9 N 8.968303 11.003484 7.624342 0.000000 10 C 1.317313 1.359068 5.620691 9.679216 0.000000 11 C 2.204087 1.315249 5.585620 11.138960 2.084751 12 C 2.426143 3.595906 3.325403 9.942532 3.463156 13 C 3.289126 4.355587 2.954956 9.974247 4.253916 14 C 4.588741 5.855050 2.475427 10.038918 5.689426 15 C 5.697817 6.848672 3.184109 10.375502 6.709033 16 C 4.671149 6.386741 1.298712 8.881511 5.931616 17 C 5.980671 8.012602 2.301880 7.754404 7.296222 18 C 5.149589 7.279704 1.380732 6.857939 6.443265 19 C 8.042877 10.145163 6.484571 1.156606 8.844463 20 C 5.487884 7.721871 2.463359 5.385439 6.688206 21 C 6.400194 8.657735 3.727738 4.825816 7.561337 22 C 7.096878 9.339993 4.870733 3.504424 8.138644 23 C 6.994482 9.175407 5.082213 2.591310 7.925801 24 C 6.163516 8.291345 4.244888 3.508558 7.089102 25 C 5.354307 7.522308 2.866245 4.830100 6.426328 26 C 4.035225 4.310311 4.421668 11.323073 4.634751 27 C 4.397562 4.343973 5.201145 11.523646 4.720475 28 C 5.483166 4.918307 6.549582 12.844989 5.573874 29 C 6.178749 5.427122 7.207819 13.911961 6.274833 30 C 5.927048 5.396092 6.671583 13.755382 6.210033 31 C 4.923164 4.860854 5.338266 12.523446 5.441488 32 H 2.097041 2.149640 6.231744 9.335493 1.080478 33 H 3.231911 2.144166 6.090750 12.101489 3.144946 34 H 3.097246 4.825806 1.979810 8.131744 4.188831 35 H 5.088357 6.133259 3.314789 10.929815 6.140249 36 H 6.853320 8.915599 3.342689 7.703667 8.157572 37 H 6.793319 9.019321 4.065604 5.629784 7.990287 38 H 7.934214 10.162916 5.829610 3.481349 8.947670 39 H 6.407018 8.399847 4.884733 3.489219 7.195583 40 H 4.939758 6.988203 2.515516 5.645355 5.981631 41 H 4.172708 4.360109 4.963706 10.738466 4.484680 42 H 7.122492 6.145816 8.282867 14.917232 7.095879 43 H 6.721883 6.096844 7.418539 14.650017 6.992007 44 H 3.258204 3.982571 4.047681 10.873818 4.127577 45 H 2.496596 4.184041 2.706033 9.111385 3.733012 46 H 5.558079 6.819892 3.003958 9.655259 6.540055 47 H 6.597054 7.853276 3.483005 10.561955 7.675540 48 H 6.056567 6.863756 4.187432 11.335423 6.923904 11 12 13 14 15 11 C 0.000000 12 C 2.527297 0.000000 13 C 3.334536 1.550798 0.000000 14 C 4.770542 2.548935 1.561374 0.000000 15 C 5.833741 3.914745 2.551577 1.533539 0.000000 16 C 5.428595 2.964202 2.519228 1.504766 2.480706 17 C 7.208635 4.782190 4.815578 3.914737 4.671653 18 C 6.614086 4.348084 4.261783 3.671085 4.357322 19 C 10.191624 8.873432 8.896747 8.913698 9.279552 20 C 7.281385 5.302249 5.264776 4.932394 5.493770 21 C 8.277444 6.342763 6.506329 6.140926 6.780662 22 C 9.124530 7.407557 7.565807 7.335726 7.895849 23 C 9.087105 7.585154 7.594531 7.532234 7.944887 24 C 8.185750 6.738284 6.562701 6.588079 6.884499 25 C 7.236444 5.551593 5.312917 5.228972 5.574945 26 C 3.240415 2.506113 1.523124 2.533790 3.003019 27 C 3.588935 3.563009 2.532739 3.624587 3.675320 28 C 4.246017 4.693985 3.802757 4.770298 4.680461 29 C 4.593824 5.048867 4.341794 5.120550 5.127293 30 C 4.320973 4.365830 3.838955 4.415235 4.667866 31 C 3.654567 3.092146 2.552581 3.115198 3.633701 32 H 3.127002 4.448753 5.181249 6.588338 7.550801 33 H 1.080610 2.864668 3.525312 4.844738 5.852364 34 H 4.228459 2.612884 1.929937 2.537008 3.130287 35 H 4.925114 2.758453 2.164598 1.092148 2.157138 36 H 8.140457 5.745137 5.875947 4.952006 5.669989 37 H 8.551696 6.507021 6.800593 6.305902 7.054916 38 H 9.971420 8.272055 8.529076 8.267966 8.875473 39 H 8.406019 7.187893 6.900328 7.063019 7.226875 40 H 6.671086 5.059706 4.591076 4.600664 4.799989 41 H 3.845521 3.805518 2.729189 3.872221 3.824292 42 H 5.420321 6.093620 5.424313 6.172688 6.096001 43 H 4.995586 5.041211 4.682371 5.083113 5.380554 44 H 2.757636 1.090411 2.183194 2.830053 4.241068 45 H 3.311287 1.089474 2.177593 2.737752 4.172822 46 H 5.962954 4.191620 2.756417 2.160419 1.090824 47 H 6.804454 4.716014 3.505977 2.174092 1.092175 48 H 5.817950 4.242214 2.819478 2.172517 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432062 0.000000 18 C 2.227675 1.363743 0.000000 19 C 7.734136 6.611645 5.701354 0.000000 20 C 3.594659 2.534809 1.472623 4.228844 0.000000 21 C 4.717832 3.031816 2.501269 3.717828 1.398057 22 C 5.971161 4.407067 3.771527 2.452553 2.418328 23 C 6.316173 5.201798 4.266665 1.434707 2.794141 24 C 5.532155 4.934312 3.760144 2.454303 2.417463 25 C 4.150505 3.753978 2.484053 3.720371 1.397432 26 C 3.861537 6.242030 5.752541 10.273610 6.754805 27 C 4.881610 7.248103 6.571905 10.538415 7.387198 28 C 6.132603 8.535318 7.922261 11.879539 8.767514 29 C 6.571727 8.977691 8.550295 12.907330 9.545162 30 C 5.856541 8.192253 7.943524 12.700838 9.071463 31 C 4.511854 6.830040 6.585501 11.448767 7.735056 32 H 6.708805 7.883488 6.941460 8.597083 6.968378 33 H 5.715856 7.639382 7.176488 11.125370 7.994746 34 H 2.505677 4.245239 3.222510 7.079005 3.802260 35 H 2.120448 4.264715 4.329263 9.791339 5.697327 36 H 3.491108 1.079132 2.201896 6.600780 2.930566 37 H 4.823587 2.746437 2.724125 4.583339 2.156611 38 H 6.860739 5.074135 4.646180 2.668895 3.401938 39 H 6.173049 5.871989 4.629500 2.672217 3.400687 40 H 3.766184 4.018006 2.680107 4.594713 2.145605 41 H 4.912543 7.164008 6.314241 9.796359 6.944117 42 H 7.637151 10.045082 9.628272 13.928173 10.617624 43 H 6.489907 8.735819 8.628754 13.577585 9.831272 44 H 3.389162 5.145257 4.978990 9.789989 6.073058 45 H 2.551524 3.920337 3.492208 8.027687 4.407992 46 H 2.761954 4.796869 4.202250 8.596161 5.104603 47 H 2.690890 4.480851 4.406180 9.457229 5.600404 48 H 3.434347 5.704164 5.410983 10.255219 6.538560 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406328 1.397484 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019413 9.055867 9.010469 7.906665 6.701285 27 C 8.710585 9.615750 9.373373 8.157517 7.076308 28 C 10.091446 10.998999 10.737142 9.503144 8.444334 29 C 10.829586 11.836168 11.702557 10.525950 9.386813 30 C 10.289402 11.394228 11.422261 10.340466 9.114410 31 C 8.930742 10.057794 10.142661 9.109394 7.852621 32 H 7.748661 8.151468 7.827066 7.044628 6.583071 33 H 9.020325 9.952682 9.971143 9.051067 8.020884 34 H 5.125609 6.001288 5.830341 4.707195 3.532676 35 H 6.794501 8.060671 8.386910 7.530282 6.158572 36 H 2.929826 4.248303 5.263258 5.269908 4.273323 37 H 1.084300 2.132837 3.384504 3.864728 3.394566 38 H 2.146706 1.083867 2.151698 3.398587 3.866357 39 H 3.864562 3.398808 2.151047 1.083879 2.146603 40 H 3.387749 3.865442 3.390615 2.142934 1.082932 41 H 8.287143 9.077852 8.702632 7.432963 6.453011 42 H 11.907878 12.903867 12.742975 11.547149 10.429411 43 H 10.999886 12.156937 12.270436 11.237302 9.979029 44 H 7.031592 8.173725 8.474185 7.697772 6.475976 45 H 5.349063 6.434959 6.719180 5.995923 4.816091 46 H 6.457717 7.444868 7.324593 6.168847 4.938837 47 H 6.796260 7.952845 8.107277 7.141733 5.829078 48 H 7.839942 8.942187 8.942965 7.832061 6.550481 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819039 2.426256 1.383715 0.000000 30 C 2.439840 2.785403 2.380334 1.389171 0.000000 31 C 1.392024 2.375724 2.716024 2.388276 1.381739 32 H 5.611024 5.565140 6.393722 7.183245 7.219487 33 H 3.042832 3.466478 3.852034 3.895669 3.512723 34 H 3.200703 3.615453 4.999269 5.878895 5.635990 35 H 2.748397 4.026723 4.977727 5.028604 4.074117 36 H 7.296507 8.323291 9.605076 10.016854 9.187285 37 H 8.320008 9.150072 10.514254 11.136911 10.472966 38 H 10.033005 10.637616 12.021201 12.827309 12.339093 39 H 8.129604 8.196788 9.492633 10.610063 10.565873 40 H 5.882764 6.142674 7.491811 8.486097 8.306133 41 H 2.144378 1.081200 2.145027 3.400278 3.866460 42 H 3.901653 3.398307 2.140401 1.082983 2.165461 43 H 3.404188 3.867989 3.379518 2.166308 1.083304 44 H 2.716128 3.950532 4.873507 4.922932 3.996141 45 H 3.453904 4.477302 5.691403 6.104961 5.400460 46 H 3.319515 3.663730 4.763751 5.475594 5.252233 47 H 4.012874 4.735697 5.661610 5.993373 5.440163 48 H 2.672649 3.195725 3.950239 4.277149 3.896910 31 32 33 34 35 31 C 0.000000 32 H 6.483852 0.000000 33 H 3.058017 4.158280 0.000000 34 H 4.434152 4.814169 4.817164 0.000000 35 H 2.805573 7.113616 4.799732 3.531294 0.000000 36 H 7.828634 8.693617 8.580081 5.281671 5.211917 37 H 9.094946 8.248449 9.230079 5.663439 6.806628 38 H 10.988975 8.918285 10.804225 7.026500 8.930654 39 H 9.408729 7.054988 9.294861 4.979310 8.067555 40 H 7.100159 6.208665 7.414050 2.736048 5.613541 41 H 3.363485 5.185888 4.004847 3.177898 4.516106 42 H 3.384171 7.960905 4.658090 6.930642 6.036843 43 H 2.129967 8.021250 4.066464 6.552403 4.538960 44 H 2.769781 5.161914 2.731005 3.613373 2.597027 45 H 4.082239 4.579219 3.808958 2.518528 3.043991 46 H 4.256861 7.273140 6.134781 2.689261 3.057132 47 H 4.448000 8.510548 6.798335 3.945974 2.525978 48 H 3.098736 7.810724 5.670037 3.788995 2.475712 36 37 38 39 40 36 H 0.000000 37 H 2.316716 0.000000 38 H 4.714128 2.460134 0.000000 39 H 6.282419 4.948540 4.291517 0.000000 40 H 4.739758 4.288341 4.949276 2.474887 0.000000 41 H 8.239557 8.838542 10.122285 7.367813 5.472338 42 H 11.080180 12.219788 13.899437 11.591183 9.509604 43 H 9.681066 11.097958 13.068790 11.517173 9.215148 44 H 6.043320 7.052995 8.983009 8.205627 6.031920 45 H 4.831208 5.465744 7.258922 6.560846 4.499859 46 H 5.806008 6.889766 8.470743 6.395668 4.056855 47 H 5.370596 6.979079 8.883880 7.560656 5.167508 48 H 6.700196 8.116083 9.932193 8.098397 5.710660 41 42 43 44 45 41 H 0.000000 42 H 4.279978 0.000000 43 H 4.949127 2.532342 0.000000 44 H 4.441473 5.919417 4.469427 0.000000 45 H 4.560363 7.160321 6.041351 1.774012 0.000000 46 H 3.499740 6.436945 6.087555 4.752813 4.375511 47 H 4.900843 6.914257 6.022177 4.939757 4.826478 48 H 3.547625 5.178783 4.598561 4.434768 4.737034 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771028 1.771518 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338038 0.0735401 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1348202387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0937136605 Hartrees. 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-44707.chk" B after Tr= 0.000031 -0.000002 -0.000007 Rot= 1.000000 -0.000000 0.000001 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000211 0.000001368 -0.000000549 2 9 0.000001016 -0.000000636 -0.000000524 3 9 0.000000967 0.000000535 0.000000056 4 8 0.000000021 0.000001262 -0.000001034 5 7 -0.000001385 0.000003519 -0.000001632 6 7 0.000000634 -0.000000594 0.000001358 7 7 -0.000000181 -0.000000515 0.000000625 8 7 -0.000001695 0.000000712 -0.000002150 9 7 0.000001236 -0.000001185 0.000002851 10 6 0.000001581 0.000001385 0.000000540 11 6 -0.000001091 -0.000000883 0.000000058 12 6 -0.000001636 -0.000000493 -0.000000180 13 6 0.000000204 0.000000427 0.000000545 14 6 -0.000001408 -0.000000102 0.000000240 15 6 0.000000004 -0.000001106 -0.000000677 16 6 0.000000844 -0.000000705 -0.000000930 17 6 -0.000000556 -0.000001765 -0.000000009 18 6 0.000000486 0.000000571 0.000001280 19 6 -0.000001053 0.000001464 -0.000003855 20 6 0.000000150 0.000000021 -0.000000323 21 6 -0.000000428 0.000000008 -0.000000116 22 6 -0.000000648 0.000000202 0.000000293 23 6 -0.000000037 -0.000000126 0.000000708 24 6 0.000000362 -0.000000251 0.000000210 25 6 -0.000000158 -0.000000302 0.000000707 26 6 -0.000001129 0.000001429 -0.000000938 27 6 -0.000000367 0.000000135 0.000000093 28 6 -0.000000171 -0.000000170 -0.000000386 29 6 0.000000094 0.000000417 0.000000280 30 6 -0.000000029 -0.000000485 0.000000686 31 6 0.000000269 -0.000000117 0.000001009 32 1 -0.000000096 0.000000239 0.000000493 33 1 0.000000138 -0.000000209 0.000000709 34 1 -0.000000606 0.000000255 0.000000420 35 1 0.000001557 -0.000000923 0.000000671 36 1 -0.000000293 -0.000000614 -0.000000224 37 1 -0.000000252 -0.000000486 -0.000000059 38 1 -0.000000294 -0.000000298 0.000000192 39 1 0.000000164 0.000000144 0.000000400 40 1 0.000000252 0.000000040 -0.000000069 41 1 0.000000681 -0.000000115 0.000000345 42 1 0.000000368 0.000000190 0.000000149 43 1 0.000000441 -0.000000165 0.000000074 44 1 0.000001281 -0.000001238 0.000000392 45 1 -0.000000363 0.000000023 -0.000000825 46 1 0.000000292 -0.000000261 -0.000000376 47 1 0.000000198 -0.000000350 -0.000000540 48 1 0.000000428 -0.000000254 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003855 RMS 0.000000868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003131 RMS 0.000000582 Search for a local minimum. Step number 139 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 DE= 2.90D-10 DEPred=-5.22D-11 R=-5.55D+00 Trust test=-5.55D+00 RLast= 2.79D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00024 0.00213 0.00261 0.00343 0.00395 Eigenvalues --- 0.00565 0.00851 0.00919 0.00948 0.01244 Eigenvalues --- 0.01417 0.01500 0.01706 0.01803 0.01932 Eigenvalues --- 0.01984 0.02058 0.02094 0.02112 0.02154 Eigenvalues --- 0.02178 0.02195 0.02220 0.02250 0.02263 Eigenvalues --- 0.02293 0.02337 0.02393 0.02454 0.02654 Eigenvalues --- 0.02751 0.03156 0.03690 0.04136 0.04207 Eigenvalues --- 0.04667 0.04850 0.04996 0.05228 0.05454 Eigenvalues --- 0.05543 0.05760 0.05921 0.06313 0.06958 Eigenvalues --- 0.07302 0.08161 0.08733 0.09134 0.11272 Eigenvalues --- 0.11818 0.12402 0.13243 0.13983 0.14505 Eigenvalues --- 0.14744 0.15080 0.15390 0.15626 0.15795 Eigenvalues --- 0.15833 0.15914 0.15978 0.16029 0.16387 Eigenvalues --- 0.17684 0.18498 0.18972 0.20043 0.20339 Eigenvalues --- 0.21044 0.21220 0.21880 0.22049 0.22325 Eigenvalues --- 0.22777 0.22825 0.23251 0.23316 0.23910 Eigenvalues --- 0.24147 0.24889 0.25001 0.26050 0.26268 Eigenvalues --- 0.26895 0.27829 0.28542 0.29967 0.31130 Eigenvalues --- 0.32192 0.32853 0.33145 0.33579 0.34390 Eigenvalues --- 0.34454 0.34689 0.34842 0.35329 0.35465 Eigenvalues --- 0.35484 0.35523 0.35631 0.35829 0.35874 Eigenvalues --- 0.36085 0.36407 0.36696 0.36992 0.37577 Eigenvalues --- 0.37767 0.38300 0.38843 0.39736 0.41507 Eigenvalues --- 0.41841 0.42689 0.43318 0.44055 0.44258 Eigenvalues --- 0.45290 0.46051 0.46605 0.46750 0.47483 Eigenvalues --- 0.47762 0.47999 0.48837 0.50428 0.50956 Eigenvalues --- 0.52265 0.53176 0.53449 0.55169 0.57347 Eigenvalues --- 0.61585 0.63251 1.23769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-2.88119133D-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= 2.43723670D-04 Quartic linear search produced a step of -0.88644. Iteration 1 RMS(Cart)= 0.00015957 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 3.28311 -0.00000 -0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 0.00000 0.00000 0.00001 0.00001 3.25237 R3 2.56800 -0.00000 -0.00000 0.00001 0.00001 2.56801 R4 2.53436 0.00000 0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 -0.00000 -0.00000 0.00001 0.00001 2.65096 R6 1.84004 0.00000 0.00000 0.00001 0.00001 1.84005 R7 2.55414 0.00000 0.00001 0.00002 0.00003 2.55417 R8 2.54571 -0.00000 -0.00000 -0.00000 -0.00001 2.54570 R9 2.72665 0.00000 0.00000 -0.00003 -0.00003 2.72662 R10 2.48936 0.00000 0.00000 -0.00000 -0.00000 2.48936 R11 2.56827 -0.00000 -0.00000 0.00002 0.00001 2.56828 R12 2.48546 0.00000 0.00000 -0.00001 -0.00001 2.48545 R13 2.45421 -0.00000 -0.00000 -0.00001 -0.00001 2.45420 R14 2.60920 0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 0.00000 0.00000 -0.00000 0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 -0.00000 -0.00001 2.04205 R18 2.93058 0.00000 0.00000 0.00003 0.00003 2.93061 R19 2.06058 -0.00000 -0.00001 0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 -0.00001 -0.00001 2.05880 R21 2.95057 0.00000 0.00000 -0.00004 -0.00003 2.95054 R22 2.87829 -0.00000 0.00000 -0.00003 -0.00003 2.87825 R23 2.89797 0.00000 0.00000 -0.00002 -0.00001 2.89795 R24 2.84359 -0.00000 -0.00000 -0.00004 -0.00004 2.84355 R25 2.06386 -0.00000 -0.00000 0.00001 0.00000 2.06386 R26 2.06136 0.00000 0.00000 -0.00001 -0.00001 2.06135 R27 2.06391 0.00000 0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 0.00000 0.00000 2.06258 R29 2.57710 0.00000 0.00000 0.00001 0.00001 2.57712 R30 2.03926 0.00000 -0.00000 0.00001 0.00001 2.03928 R31 2.78285 0.00000 0.00000 -0.00001 -0.00001 2.78285 R32 2.71120 -0.00000 -0.00000 0.00001 0.00001 2.71122 R33 2.64194 0.00000 0.00000 -0.00000 -0.00000 2.64194 R34 2.64076 0.00000 0.00000 -0.00001 -0.00001 2.64076 R35 2.61441 0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 -0.00000 -0.00000 0.00001 0.00001 2.04904 R37 2.64086 0.00000 0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63929 -0.00000 -0.00000 0.00001 0.00001 2.63930 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61617 R41 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 0.00000 0.00000 0.00001 0.00001 2.04645 R43 2.62958 0.00000 0.00000 -0.00001 -0.00001 2.62957 R44 2.63054 -0.00000 -0.00000 -0.00001 -0.00001 2.63053 R45 2.61577 0.00000 0.00000 -0.00000 0.00000 2.61577 R46 2.04317 0.00000 0.00000 -0.00001 -0.00001 2.04316 R47 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 -0.00000 -0.00000 0.00001 0.00001 2.62516 R49 2.04654 -0.00000 -0.00000 0.00000 0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 0.00001 0.00001 2.61112 R51 2.04715 -0.00000 -0.00000 0.00000 0.00000 2.04715 A1 1.55983 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.87130 -0.00000 -0.00001 0.00004 0.00003 1.87133 A3 1.91139 -0.00000 -0.00000 0.00001 0.00000 1.91140 A4 2.10249 0.00000 -0.00001 -0.00004 -0.00004 2.10245 A5 2.26615 0.00000 0.00000 0.00002 0.00003 2.26618 A6 1.78736 0.00000 0.00000 -0.00001 -0.00001 1.78735 A7 1.78766 0.00000 0.00000 0.00001 0.00001 1.78767 A8 1.96260 0.00000 0.00000 0.00001 0.00001 1.96261 A9 2.00995 -0.00000 -0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 0.00000 0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 0.00000 0.00000 0.00001 0.00001 2.14957 A12 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 -0.00000 0.00000 0.00000 0.00000 2.14303 A14 2.21180 -0.00000 -0.00000 0.00000 0.00000 2.21181 A15 1.95291 0.00000 -0.00000 0.00001 0.00001 1.95292 A16 1.91093 -0.00000 0.00000 -0.00001 -0.00001 1.91092 A17 1.85399 -0.00000 -0.00000 0.00000 -0.00000 1.85398 A18 1.92479 -0.00000 0.00000 0.00003 0.00003 1.92482 A19 1.91805 -0.00000 0.00000 -0.00002 -0.00002 1.91804 A20 1.90136 0.00000 -0.00000 -0.00001 -0.00002 1.90134 A21 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000716 0.000006 NO RMS Displacement 0.000160 0.000004 NO Predicted change in Energy=-3.180771D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003696 7.876503 6.631021 2 9 0 -2.036988 10.799054 2.860040 3 9 0 2.341855 9.516856 -0.057696 4 8 0 1.068475 8.394063 4.422366 5 7 0 1.132540 11.116131 5.112614 6 7 0 2.111611 10.809718 5.992596 7 7 0 2.806505 12.409867 4.556827 8 7 0 -0.505552 7.375514 6.475022 9 7 0 3.789845 4.382741 12.017942 10 6 0 3.088112 11.611592 5.620096 11 6 0 1.571813 12.064796 4.263014 12 6 0 -0.112503 10.386971 5.120455 13 6 0 -0.073872 9.166399 4.164560 14 6 0 -1.363244 8.304989 4.347109 15 6 0 -1.347138 7.085086 3.417971 16 6 0 -1.492486 7.846461 5.774448 17 6 0 -2.215645 7.206483 8.006582 18 6 0 -0.890160 7.013113 7.750628 19 6 0 3.003204 4.831862 11.298757 20 6 0 0.112424 6.461266 8.677396 21 6 0 -0.129407 6.399364 10.052986 22 6 0 0.812203 5.864587 10.914041 23 6 0 2.024214 5.386522 10.408627 24 6 0 2.280231 5.453697 9.037280 25 6 0 1.330421 5.987141 8.182932 26 6 0 0.038742 9.658109 2.727412 27 6 0 1.154907 9.346291 1.957194 28 6 0 1.256986 9.832031 0.665038 29 6 0 0.283054 10.631329 0.092988 30 6 0 -0.835728 10.950765 0.851997 31 6 0 -0.934608 10.461773 2.140534 32 1 0 4.037334 11.627399 6.136006 33 1 0 0.962559 12.462158 3.463873 34 1 0 0.964664 8.014222 5.312905 35 1 0 -2.224879 8.931399 4.106305 36 1 0 -2.763508 6.975495 8.907155 37 1 0 -1.055064 6.790186 10.460582 38 1 0 0.620198 5.821959 11.979915 39 1 0 3.222409 5.085852 8.647677 40 1 0 1.524299 6.036431 7.118635 41 1 0 1.941864 8.734534 2.376042 42 1 0 0.407049 10.991235 -0.920889 43 1 0 -1.632998 11.572174 0.462430 44 1 0 -0.927992 11.056647 4.845679 45 1 0 -0.261662 10.050303 6.145808 46 1 0 -0.449474 6.493888 3.603911 47 1 0 -2.225689 6.459069 3.588538 48 1 0 -1.344589 7.398985 2.372614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867866 0.000000 3 F 8.718062 5.415855 0.000000 4 O 4.661395 4.227144 4.790941 0.000000 5 N 5.468930 3.901350 5.545470 2.808950 0.000000 6 N 5.931079 5.198451 6.191167 3.064171 1.351606 7 N 7.655854 5.378962 5.466191 4.377843 2.187422 8 N 2.552656 5.209032 7.441067 2.780000 4.304848 9 N 9.347593 12.609053 13.201396 9.010513 10.004167 10 C 7.216854 5.877480 6.097716 3.983212 2.080212 11 C 6.639619 4.073560 5.074790 3.708507 1.347125 12 C 4.116218 2.997154 5.796053 2.419446 1.442868 13 C 4.041179 2.867256 4.877090 1.402827 2.481066 14 C 2.844457 2.980883 5.882065 2.434513 3.836333 15 C 3.700569 3.818473 5.621605 2.925306 5.026921 16 C 1.737347 4.184263 7.176789 2.947290 4.244941 17 C 1.721081 6.278963 9.546791 5.004238 5.905145 18 C 2.542833 6.290183 8.813885 4.101293 5.280642 19 C 8.193928 11.498820 12.302667 7.982307 9.014422 20 C 3.987575 7.568223 9.518867 4.770222 5.951141 21 C 4.706732 8.644918 10.865164 6.092424 6.946054 22 C 6.078911 9.865789 11.664388 6.971785 7.831851 23 C 6.763889 10.137555 11.256309 6.767131 7.853105 24 C 6.291260 9.239562 9.961509 5.604600 6.984508 25 C 4.976212 7.926357 9.021633 4.472556 5.981016 26 C 5.260105 2.372340 3.616782 2.351814 3.001901 27 C 6.426423 3.621305 2.344722 2.644103 3.617943 28 C 7.587519 4.074731 1.341127 4.027505 4.630910 29 C 7.819058 3.614873 2.345936 4.936168 5.114030 30 C 6.895527 2.344841 3.602870 4.786465 4.696198 31 C 5.579356 1.358930 4.057129 3.673489 3.678932 32 H 7.993145 6.950935 6.759511 4.712234 3.121948 33 H 6.840339 3.482501 4.793612 4.180828 2.135188 34 H 4.183811 4.773023 5.744382 0.973713 3.112899 35 H 2.844916 2.253134 6.207796 3.351836 4.130129 36 H 2.459734 7.191316 10.625056 6.067105 6.835393 37 H 4.432019 8.648898 11.384550 6.598629 7.218045 38 H 6.779707 10.724002 12.709070 7.995825 8.686229 39 H 7.114704 9.684971 9.807788 5.782469 7.295786 40 H 4.911860 7.314436 8.017574 3.610550 5.475486 41 H 6.580244 4.508631 2.587490 2.250815 3.716966 42 H 8.852462 4.506182 2.581156 5.977722 6.078248 43 H 7.320404 2.551364 4.504922 5.751473 5.429585 44 H 4.196345 2.288884 6.091465 3.354762 2.078601 45 H 3.532646 3.809027 6.748803 2.735443 2.036487 46 H 4.195124 4.648440 5.507924 2.566067 5.113128 47 H 3.445448 4.404745 6.596025 3.910369 5.940432 48 H 4.595072 3.503922 4.897107 3.318816 5.240319 6 7 8 9 10 6 N 0.000000 7 N 2.259378 0.000000 8 N 4.344655 6.324074 0.000000 9 N 8.968126 11.003179 7.624374 0.000000 10 C 1.317312 1.359075 5.620469 9.678902 0.000000 11 C 2.204100 1.315243 5.585499 11.138785 2.084760 12 C 2.426114 3.595886 3.325389 9.942556 3.463130 13 C 3.289156 4.355517 2.954971 9.974332 4.253903 14 C 4.588672 5.854982 2.475394 10.038926 5.689348 15 C 5.697765 6.848579 3.184050 10.375489 6.708953 16 C 4.670973 6.386595 1.298705 8.881531 5.931434 17 C 5.980350 8.012366 2.301883 7.754382 7.295899 18 C 5.149321 7.279467 1.380734 6.857935 6.442966 19 C 8.042702 10.144875 6.484594 1.156607 8.844159 20 C 5.487616 7.721594 2.463370 5.385438 6.687874 21 C 6.400011 8.657568 3.727758 4.825801 7.561101 22 C 7.096718 9.339813 4.870757 3.504399 8.138408 23 C 6.994285 9.175125 5.082229 2.591317 7.925491 24 C 6.163237 8.290942 4.244894 3.508594 7.088687 25 C 5.353978 7.521893 2.866240 4.830131 6.425890 26 C 4.035395 4.310388 4.421660 11.323172 4.634908 27 C 4.397883 4.344119 5.201140 11.523818 4.720775 28 C 5.483533 4.918564 6.549575 12.845176 5.574267 29 C 6.179063 5.427418 7.207815 13.912116 6.275204 30 C 5.927264 5.396351 6.671570 13.755479 6.210312 31 C 4.923302 4.861016 5.338246 12.523509 5.441664 32 H 2.097041 2.149652 6.231474 9.335068 1.080480 33 H 3.231922 2.144159 6.090674 12.101347 3.144953 34 H 3.097138 4.825529 1.979899 8.131840 4.188612 35 H 5.088351 6.133314 3.314768 10.929830 6.140266 36 H 6.852934 8.915313 3.342701 7.703623 8.157181 37 H 6.793185 9.019249 4.065619 5.629769 7.990129 38 H 7.934105 10.162810 5.829638 3.481301 8.947499 39 H 6.406712 8.399359 4.884738 3.489274 7.195107 40 H 4.939349 6.987675 2.515487 5.645405 5.981099 41 H 4.173088 4.360218 4.963710 10.738685 4.485000 42 H 7.122834 6.146160 8.282861 14.917401 7.096296 43 H 6.722067 6.097132 7.418515 14.650086 6.992278 44 H 3.258156 3.982601 4.047710 10.873838 4.127563 45 H 2.496519 4.184024 2.705986 9.111417 3.732958 46 H 5.557999 6.819696 3.003945 9.655293 6.539908 47 H 6.596955 7.853188 3.482892 10.561848 7.675428 48 H 6.056623 6.863768 4.187396 11.335452 6.923946 11 12 13 14 15 11 C 0.000000 12 C 2.527296 0.000000 13 C 3.334468 1.550813 0.000000 14 C 4.770512 2.548934 1.561356 0.000000 15 C 5.833685 3.914744 2.551562 1.533531 0.000000 16 C 5.428509 2.964161 2.519215 1.504742 2.480686 17 C 7.208492 4.782096 4.815558 3.914722 4.671658 18 C 6.613944 4.348042 4.261789 3.671062 4.357284 19 C 10.191463 8.873460 8.896819 8.913692 9.279509 20 C 7.281218 5.302224 5.264802 4.932373 5.493726 21 C 8.277381 6.342803 6.506391 6.140912 6.780598 22 C 9.124460 7.407610 7.565884 7.335717 7.895786 23 C 9.086945 7.585170 7.594591 7.532219 7.944835 24 C 8.185481 6.738240 6.562725 6.588056 6.884465 25 C 7.236154 5.551513 5.312913 5.228938 5.574914 26 C 3.240451 2.506146 1.523107 2.533755 3.002996 27 C 3.588995 3.563084 2.532730 3.624512 3.675207 28 C 4.246149 4.694060 3.802749 4.770231 4.680364 29 C 4.594001 5.048921 4.341787 5.120518 5.127268 30 C 4.321152 4.365851 3.838940 4.415225 4.667895 31 C 3.654689 3.092149 2.552556 3.115191 3.633736 32 H 3.127013 4.448725 5.181229 6.588233 7.550686 33 H 1.080607 2.864686 3.525220 4.844741 5.852325 34 H 4.228245 2.612903 1.929965 2.537018 3.130255 35 H 4.925201 2.758500 2.164590 1.092149 2.157105 36 H 8.140273 5.745006 5.875918 4.952001 5.670031 37 H 8.551716 6.507092 6.800664 6.305883 7.054831 38 H 9.971416 8.272144 8.529172 8.267963 8.875403 39 H 8.405676 7.187822 6.900338 7.062998 7.226861 40 H 6.670683 5.059549 4.591014 4.600611 4.799973 41 H 3.845548 3.805623 2.729193 3.872124 3.824111 42 H 5.420522 6.093678 5.424307 6.172654 6.095972 43 H 4.995792 5.041212 4.682349 5.083109 5.380604 44 H 2.757696 1.090409 2.183227 2.830131 4.241147 45 H 3.311303 1.089469 2.177589 2.737686 4.172753 46 H 5.962804 4.191604 2.756396 2.160417 1.090821 47 H 6.804419 4.716008 3.505960 2.174088 1.092173 48 H 5.817973 4.242254 2.819494 2.172514 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432068 0.000000 18 C 2.227679 1.363751 0.000000 19 C 7.734147 6.611629 5.701348 0.000000 20 C 3.594664 2.534807 1.472620 4.228842 0.000000 21 C 4.717834 3.031765 2.501257 3.717831 1.398056 22 C 5.971167 4.407025 3.771517 2.452552 2.418326 23 C 6.316177 5.201777 4.266654 1.434713 2.794133 24 C 5.532159 4.934318 3.760137 2.454313 2.417457 25 C 4.150503 3.753995 2.484046 3.720382 1.397428 26 C 3.861496 6.241984 5.752526 10.273688 6.754816 27 C 4.881558 7.248069 6.571902 10.538552 7.387236 28 C 6.132548 8.535276 7.922254 11.879687 8.767551 29 C 6.571683 8.977641 8.550285 12.907452 9.545187 30 C 5.856497 8.192186 7.943499 12.700913 9.071464 31 C 4.511809 6.829970 6.585468 11.448813 7.735043 32 H 6.708586 7.883103 6.941097 8.596671 6.967963 33 H 5.715825 7.639326 7.176414 11.125244 7.994639 34 H 2.505744 4.245316 3.222589 7.079089 3.802339 35 H 2.120422 4.264690 4.329247 9.791344 5.697316 36 H 3.491122 1.079139 2.201909 6.600750 2.930564 37 H 4.823578 2.746338 2.724104 4.583352 2.156611 38 H 6.860748 5.074080 4.646170 2.668892 3.401937 39 H 6.173058 5.872011 4.629498 2.672225 3.400684 40 H 3.766171 4.018041 2.680100 4.594733 2.145603 41 H 4.912494 7.163993 6.314255 9.796537 6.944181 42 H 7.637105 10.045029 9.628261 13.928304 10.617650 43 H 6.489855 8.735729 8.628712 13.577635 9.831254 44 H 3.389183 5.145204 4.978988 9.790019 6.073059 45 H 2.551422 3.920184 3.492131 8.027725 4.407954 46 H 2.761984 4.796943 4.202268 8.596161 5.104610 47 H 2.690845 4.480830 4.406086 9.457093 5.600291 48 H 3.434324 5.704155 5.410955 10.255216 6.538538 21 22 23 24 25 21 C 0.000000 22 C 1.383486 0.000000 23 C 2.406328 1.397483 0.000000 24 C 2.780701 2.417885 1.396657 0.000000 25 C 2.407930 2.782539 2.407449 1.384417 0.000000 26 C 8.019459 9.055935 9.010528 7.906692 6.701279 27 C 8.710665 9.615863 9.373483 8.157589 7.076335 28 C 10.091523 10.999114 10.737258 9.503224 8.444365 29 C 10.829645 11.836259 11.702652 10.526013 9.386835 30 C 10.289428 11.394281 11.422314 10.340494 9.114405 31 C 8.930756 10.057828 10.142690 9.109397 7.852596 32 H 7.748342 8.151141 7.826652 7.044104 6.582538 33 H 9.020325 9.952666 9.971025 9.050837 8.020641 34 H 5.125732 6.001409 5.830423 4.707225 3.532689 35 H 6.794499 8.060675 8.386906 7.530268 6.158547 36 H 2.929735 4.248226 5.263225 5.269924 4.273359 37 H 1.084305 2.132849 3.384512 3.864736 3.394570 38 H 2.146709 1.083868 2.151699 3.398592 3.866365 39 H 3.864567 3.398812 2.151051 1.083882 2.146608 40 H 3.387755 3.865452 3.390626 2.142944 1.082935 41 H 8.287258 9.078004 8.702780 7.433066 6.453062 42 H 11.907938 12.903963 12.743075 11.547219 10.429436 43 H 10.999887 12.156963 12.270466 11.237312 9.979008 44 H 7.031648 8.173787 8.474210 7.697744 6.475923 45 H 5.349101 6.435018 6.719204 5.995883 4.816003 46 H 6.457704 7.444854 7.324585 6.168855 4.938851 47 H 6.796106 7.952685 8.107136 7.141630 5.828988 48 H 7.839899 8.942153 8.942949 7.832064 6.550479 26 27 28 29 30 26 C 0.000000 27 C 1.391507 0.000000 28 C 2.401615 1.384207 0.000000 29 C 2.819049 2.426255 1.383713 0.000000 30 C 2.439844 2.785395 2.380330 1.389175 0.000000 31 C 1.392017 2.375708 2.716016 2.388283 1.381744 32 H 5.611181 5.565457 6.394151 7.183651 7.219787 33 H 3.042779 3.466368 3.851978 3.895707 3.512839 34 H 3.200698 3.615439 4.999254 5.878892 5.635991 35 H 2.748351 4.026632 4.977634 5.028539 4.074077 36 H 7.296454 8.323257 9.605032 10.016796 9.187202 37 H 8.320055 9.150151 10.514327 11.136964 10.472986 38 H 10.033092 10.637752 12.021339 12.827421 12.339162 39 H 8.129625 8.196857 9.492714 10.610129 10.565903 40 H 5.882709 6.142646 7.491792 8.486076 8.306092 41 H 2.144370 1.081194 2.145015 3.400267 3.866446 42 H 3.901663 3.398308 2.140400 1.082984 2.165469 43 H 3.404189 3.867983 3.379520 2.166318 1.083306 44 H 2.716162 3.950587 4.873558 4.922967 3.996150 45 H 3.453909 4.477364 5.691465 6.104993 5.400447 46 H 3.319473 3.663594 4.763631 5.475545 5.252236 47 H 4.012859 4.735585 5.661514 5.993364 5.440219 48 H 2.672663 3.195630 3.950154 4.277145 3.896968 31 32 33 34 35 31 C 0.000000 32 H 6.484034 0.000000 33 H 3.058106 4.158288 0.000000 34 H 4.434149 4.813923 4.816955 0.000000 35 H 2.805548 7.113608 4.799869 3.531328 0.000000 36 H 7.828548 8.693155 8.579998 5.281747 5.211894 37 H 9.094958 8.248219 9.230168 5.663581 6.806621 38 H 10.989027 8.918028 10.804277 7.026642 8.930666 39 H 9.408731 7.054391 9.294548 4.979304 8.067542 40 H 7.100096 6.208046 7.413690 2.735966 5.613493 41 H 3.363466 5.186231 4.004696 3.177882 4.516006 42 H 3.384181 7.961372 4.658149 6.930637 6.036775 43 H 2.129970 8.021545 4.066652 6.552403 4.538926 44 H 2.769789 5.161896 2.731123 3.613419 2.597166 45 H 4.082204 4.579159 3.809007 2.518577 3.043968 46 H 4.256869 7.272956 6.134631 2.689211 3.057110 47 H 4.448060 8.510387 6.798348 3.945921 2.525965 48 H 3.098809 7.810743 5.670053 3.788994 2.475659 36 37 38 39 40 36 H 0.000000 37 H 2.316519 0.000000 38 H 4.714018 2.460150 0.000000 39 H 6.282458 4.948551 4.291522 0.000000 40 H 4.739825 4.288342 4.949287 2.474903 0.000000 41 H 8.239549 8.838657 10.122463 7.367909 5.472322 42 H 11.080119 12.219840 13.899553 11.591258 9.509589 43 H 9.680955 11.097949 13.068830 11.517188 9.215099 44 H 6.043220 7.053083 8.983105 8.205572 6.031802 45 H 4.831016 5.465814 7.259020 6.560783 4.499691 46 H 5.806125 6.889736 8.470721 6.395691 4.056886 47 H 5.370626 6.978896 8.883703 7.560581 5.167458 48 H 6.700216 8.116014 9.932151 8.098424 5.710673 41 42 43 44 45 41 H 0.000000 42 H 4.279966 0.000000 43 H 4.949116 2.532361 0.000000 44 H 4.441552 5.919453 4.469416 0.000000 45 H 4.560472 7.160359 6.041312 1.773996 0.000000 46 H 3.499522 6.436892 6.087579 4.752866 4.375454 47 H 4.900651 6.914244 6.022265 4.939852 4.826385 48 H 3.547460 5.178770 4.598640 4.434872 4.737005 46 47 48 46 H 0.000000 47 H 1.776623 0.000000 48 H 1.771023 1.771511 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338092 0.0735399 0.0655831 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1398816844 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0987750754 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000708 -0.000175 0.000335 Rot= 1.000000 0.000010 -0.000007 0.000017 Ang= 0.00 deg. B after Tr= -0.000232 0.000000 0.000038 Rot= 1.000000 0.000001 -0.000003 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000634 0.000000287 0.000003930 2 9 0.000002465 -0.000002673 -0.000004044 3 9 0.000001978 0.000000959 0.000000617 4 8 0.000002425 -0.000001315 0.000004909 5 7 0.000011893 -0.000007955 0.000007153 6 7 -0.000004643 0.000008015 -0.000006118 7 7 0.000008988 0.000000939 0.000005729 8 7 0.000005804 -0.000006280 0.000003368 9 7 -0.000000071 -0.000003005 -0.000000734 10 6 0.000001420 -0.000000975 -0.000007595 11 6 -0.000003529 -0.000001124 0.000004029 12 6 -0.000010282 -0.000002518 -0.000006859 13 6 0.000007184 0.000000747 0.000012538 14 6 -0.000014671 0.000002748 -0.000010066 15 6 0.000001200 -0.000005379 -0.000005305 16 6 -0.000000190 -0.000002581 0.000007703 17 6 0.000002829 -0.000001377 -0.000001591 18 6 -0.000009046 0.000008601 0.000000712 19 6 -0.000003244 0.000006510 -0.000001383 20 6 -0.000003283 -0.000000094 -0.000002067 21 6 0.000000422 -0.000000725 0.000002013 22 6 -0.000004229 0.000000469 -0.000000318 23 6 0.000005609 -0.000001719 -0.000001007 24 6 0.000000348 -0.000000211 0.000000930 25 6 0.000003689 -0.000002021 0.000001108 26 6 -0.000001088 0.000005000 -0.000004555 27 6 0.000002913 -0.000000958 -0.000003988 28 6 -0.000000059 -0.000001125 -0.000000403 29 6 -0.000005394 0.000000447 0.000002157 30 6 0.000000489 -0.000002832 0.000003095 31 6 -0.000005661 0.000009716 -0.000002339 32 1 -0.000001994 0.000002777 0.000000788 33 1 -0.000000969 0.000000501 -0.000000858 34 1 -0.000003822 0.000004644 -0.000004520 35 1 0.000003010 0.000001971 0.000001528 36 1 0.000000882 -0.000001295 -0.000006403 37 1 0.000004096 -0.000001950 0.000000436 38 1 0.000000061 -0.000000098 -0.000000128 39 1 -0.000001451 0.000000254 0.000000782 40 1 0.000000274 -0.000000577 0.000002644 41 1 0.000004045 -0.000001282 0.000002741 42 1 -0.000000017 0.000000499 0.000000412 43 1 0.000002220 -0.000000095 0.000000409 44 1 -0.000001764 -0.000003516 -0.000002363 45 1 0.000000495 -0.000000245 0.000002086 46 1 0.000002075 -0.000001067 0.000000585 47 1 -0.000001611 -0.000000422 0.000000151 48 1 0.000000839 0.000000325 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014671 RMS 0.000004064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011566 RMS 0.000002582 Search for a local minimum. Step number 140 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 DE= 4.27D-09 DEPred=-3.18D-10 R=-1.34D+01 Trust test=-1.34D+01 RLast= 8.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00198 0.00234 0.00288 0.00327 0.00404 Eigenvalues --- 0.00612 0.00841 0.00957 0.01094 0.01277 Eigenvalues --- 0.01454 0.01703 0.01793 0.01846 0.01945 Eigenvalues --- 0.02059 0.02086 0.02098 0.02154 0.02168 Eigenvalues --- 0.02193 0.02204 0.02224 0.02251 0.02285 Eigenvalues --- 0.02333 0.02360 0.02406 0.02452 0.02664 Eigenvalues --- 0.02839 0.03665 0.03847 0.04164 0.04557 Eigenvalues --- 0.04775 0.04906 0.05075 0.05195 0.05491 Eigenvalues --- 0.05580 0.05738 0.05947 0.06340 0.07246 Eigenvalues --- 0.07352 0.08195 0.08750 0.09187 0.11720 Eigenvalues --- 0.12200 0.12432 0.13695 0.14389 0.14742 Eigenvalues --- 0.14919 0.15153 0.15585 0.15681 0.15814 Eigenvalues --- 0.15844 0.15922 0.16023 0.16068 0.17125 Eigenvalues --- 0.18169 0.18480 0.19745 0.20320 0.20524 Eigenvalues --- 0.21104 0.21339 0.21890 0.22319 0.22713 Eigenvalues --- 0.22895 0.23113 0.23303 0.23460 0.24052 Eigenvalues --- 0.24330 0.24973 0.25136 0.26063 0.26370 Eigenvalues --- 0.27761 0.28422 0.28584 0.30272 0.31542 Eigenvalues --- 0.32319 0.33128 0.33438 0.33603 0.34367 Eigenvalues --- 0.34499 0.34747 0.34875 0.35361 0.35480 Eigenvalues --- 0.35503 0.35541 0.35716 0.35907 0.35961 Eigenvalues --- 0.36178 0.36476 0.36661 0.36947 0.37733 Eigenvalues --- 0.38035 0.38206 0.38807 0.39700 0.41673 Eigenvalues --- 0.42449 0.42712 0.43496 0.44060 0.44227 Eigenvalues --- 0.45337 0.45810 0.46609 0.46637 0.47630 Eigenvalues --- 0.47907 0.48369 0.48762 0.50341 0.50948 Eigenvalues --- 0.52224 0.53203 0.53568 0.55115 0.57401 Eigenvalues --- 0.61969 0.63678 1.24161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-5.75824900D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21079 0.78921 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011790 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 3.28311 0.00000 0.00000 0.00000 0.00001 3.28312 R2 3.25237 -0.00000 -0.00001 0.00000 -0.00001 3.25236 R3 2.56801 -0.00000 -0.00001 -0.00001 -0.00001 2.56799 R4 2.53436 0.00000 0.00000 0.00000 0.00000 2.53436 R5 2.65096 -0.00000 -0.00001 -0.00000 -0.00001 2.65095 R6 1.84005 -0.00001 -0.00001 -0.00000 -0.00001 1.84004 R7 2.55417 -0.00001 -0.00002 0.00000 -0.00002 2.55414 R8 2.54570 0.00000 0.00001 -0.00000 0.00000 2.54570 R9 2.72662 0.00001 0.00002 0.00001 0.00004 2.72666 R10 2.48936 0.00000 0.00000 0.00000 0.00000 2.48936 R11 2.56828 -0.00001 -0.00001 -0.00000 -0.00002 2.56827 R12 2.48545 0.00001 0.00001 0.00000 0.00001 2.48546 R13 2.45420 0.00001 0.00001 -0.00000 0.00001 2.45421 R14 2.60921 -0.00000 -0.00000 0.00000 0.00000 2.60921 R15 2.18567 0.00000 -0.00000 0.00000 0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 0.00000 -0.00000 2.04181 R17 2.04205 0.00000 0.00000 -0.00000 0.00000 2.04206 R18 2.93061 -0.00001 -0.00002 -0.00000 -0.00003 2.93059 R19 2.06057 -0.00000 0.00000 -0.00001 -0.00000 2.06057 R20 2.05880 0.00000 0.00001 -0.00000 0.00001 2.05881 R21 2.95054 0.00001 0.00003 0.00001 0.00004 2.95057 R22 2.87825 0.00001 0.00003 0.00001 0.00003 2.87829 R23 2.89795 0.00001 0.00001 0.00001 0.00002 2.89797 R24 2.84355 0.00001 0.00003 0.00001 0.00004 2.84359 R25 2.06386 -0.00000 -0.00000 -0.00001 -0.00001 2.06386 R26 2.06135 0.00000 0.00000 0.00000 0.00001 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R29 2.57712 -0.00000 -0.00001 -0.00000 -0.00001 2.57710 R30 2.03928 -0.00001 -0.00001 -0.00000 -0.00001 2.03926 R31 2.78285 0.00000 0.00001 0.00000 0.00001 2.78286 R32 2.71122 -0.00000 -0.00001 -0.00000 -0.00001 2.71120 R33 2.64194 0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 0.00000 0.00001 0.00000 0.00001 2.64076 R35 2.61441 -0.00000 -0.00000 -0.00000 -0.00000 2.61441 R36 2.04904 -0.00000 -0.00001 -0.00000 -0.00001 2.04903 R37 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R38 2.04821 -0.00000 -0.00000 0.00000 -0.00000 2.04821 R39 2.63930 -0.00000 -0.00000 -0.00000 -0.00001 2.63929 R40 2.61617 -0.00000 -0.00000 -0.00000 -0.00000 2.61617 R41 2.04824 -0.00000 -0.00000 -0.00000 -0.00000 2.04824 R42 2.04645 -0.00000 -0.00000 -0.00000 -0.00001 2.04644 R43 2.62957 0.00001 0.00001 0.00000 0.00001 2.62958 R44 2.63053 0.00001 0.00001 -0.00000 0.00001 2.63054 R45 2.61577 -0.00000 -0.00000 0.00000 0.00000 2.61577 R46 2.04316 0.00000 0.00001 0.00000 0.00001 2.04317 R47 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R48 2.62516 -0.00000 -0.00001 -0.00000 -0.00001 2.62515 R49 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61112 -0.00001 -0.00001 -0.00000 -0.00001 2.61111 R51 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55984 -0.00000 -0.00000 -0.00000 -0.00000 1.55983 A2 1.87133 -0.00001 -0.00003 -0.00001 -0.00004 1.87129 A3 1.91140 -0.00000 -0.00000 -0.00000 -0.00001 1.91139 A4 2.10245 0.00001 0.00003 0.00000 0.00004 2.10248 A5 2.26618 -0.00000 -0.00002 -0.00000 -0.00002 2.26616 A6 1.78735 0.00000 0.00001 0.00000 0.00001 1.78736 A7 1.78767 -0.00000 -0.00001 0.00000 -0.00001 1.78767 A8 1.96261 -0.00000 -0.00001 0.00000 -0.00001 1.96260 A9 2.00995 0.00000 0.00000 -0.00000 0.00000 2.00995 A10 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A11 2.14957 -0.00000 -0.00001 0.00000 -0.00000 2.14956 A12 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A13 2.14303 -0.00000 -0.00000 0.00000 -0.00000 2.14303 A14 2.21181 -0.00000 -0.00000 -0.00000 -0.00000 2.21180 A15 1.95292 -0.00000 -0.00001 -0.00000 -0.00001 1.95291 A16 1.91092 0.00000 0.00001 0.00000 0.00001 1.91093 A17 1.85398 0.00000 0.00000 -0.00000 -0.00000 1.85398 A18 1.92482 -0.00000 -0.00002 -0.00000 -0.00003 1.92479 A19 1.91804 0.00000 0.00001 0.00000 0.00002 1.91805 A20 1.90134 0.00000 0.00001 0.00000 0.00001 1.90135 A21 1.91806 -0.00000 0.00001 -0.00000 0.00001 1.91807 A22 1.92542 -0.00000 0.00001 0.00000 0.00001 1.92542 A23 1.86600 0.00000 0.00001 0.00000 0.00001 1.86601 A24 1.91940 0.00000 -0.00000 0.00000 0.00000 1.91940 A25 1.90641 -0.00000 -0.00003 -0.00001 -0.00004 1.90637 A26 1.92782 0.00000 0.00001 -0.00000 0.00000 1.92782 A27 1.93838 0.00000 -0.00001 0.00000 -0.00000 1.93838 A28 1.92831 -0.00000 -0.00002 -0.00000 -0.00002 1.92829 A29 1.88524 -0.00000 -0.00001 -0.00001 -0.00001 1.88523 A30 1.91051 -0.00000 -0.00000 0.00000 -0.00000 1.91050 A31 1.90811 0.00000 0.00003 0.00001 0.00004 1.90815 A32 1.89247 0.00000 0.00001 -0.00000 0.00000 1.89248 A33 1.91399 -0.00000 -0.00001 0.00000 -0.00001 1.91399 A34 1.93145 -0.00000 -0.00001 -0.00000 -0.00001 1.93145 A35 1.93000 -0.00000 -0.00000 -0.00000 -0.00001 1.93000 A36 1.90148 0.00000 0.00001 0.00000 0.00001 1.90149 A37 1.89358 0.00000 0.00000 -0.00000 0.00000 1.89358 A38 1.89262 0.00000 0.00001 0.00000 0.00001 1.89263 A39 1.98376 -0.00000 -0.00000 -0.00000 -0.00000 1.98376 A40 2.13781 -0.00000 -0.00001 -0.00000 -0.00001 2.13780 A41 2.16147 0.00000 0.00001 0.00000 0.00001 2.16148 A42 1.92861 0.00000 0.00000 0.00000 0.00001 1.92862 A43 2.11515 -0.00000 -0.00001 -0.00000 -0.00001 2.11514 A44 2.23918 -0.00000 -0.00000 0.00000 0.00000 2.23918 A45 1.98987 0.00000 0.00001 -0.00000 0.00000 1.98987 A46 2.08303 -0.00000 -0.00001 0.00000 -0.00001 2.08302 A47 2.21022 0.00000 0.00001 0.00000 0.00001 2.21023 A48 2.11536 0.00000 0.00001 0.00000 0.00001 2.11537 A49 2.09193 -0.00000 0.00000 0.00000 0.00000 2.09193 A50 2.07590 -0.00000 -0.00001 -0.00001 -0.00002 2.07588 A51 2.10803 0.00000 0.00000 0.00000 0.00001 2.10804 A52 2.09621 0.00000 0.00000 0.00000 0.00001 2.09622 A53 2.07875 -0.00000 -0.00001 -0.00001 -0.00002 2.07874 A54 2.09142 0.00000 0.00000 -0.00000 0.00000 2.09142 A55 2.10213 0.00000 -0.00000 0.00000 0.00000 2.10213 A56 2.08960 -0.00000 -0.00000 -0.00000 -0.00000 2.08959 A57 2.09401 0.00000 0.00001 0.00000 0.00001 2.09402 A58 2.09751 -0.00000 -0.00000 -0.00000 -0.00000 2.09750 A59 2.09166 -0.00000 -0.00000 -0.00000 -0.00000 2.09166 A60 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A61 2.08973 -0.00000 0.00000 -0.00000 0.00000 2.08973 A62 2.10055 0.00000 -0.00000 0.00000 -0.00000 2.10055 A63 2.10639 0.00000 0.00001 0.00000 0.00001 2.10640 A64 2.08099 -0.00000 0.00000 0.00000 0.00000 2.08100 A65 2.09579 -0.00000 -0.00001 -0.00000 -0.00001 2.09578 A66 2.10510 -0.00000 -0.00001 -0.00000 -0.00001 2.10508 A67 2.13234 -0.00000 0.00000 -0.00000 0.00000 2.13234 A68 2.04529 0.00000 0.00001 0.00000 0.00001 2.04530 A69 2.09119 -0.00000 -0.00001 -0.00000 -0.00001 2.09118 A70 2.09001 0.00000 -0.00000 -0.00000 -0.00000 2.09001 A71 2.10193 0.00000 0.00001 0.00000 0.00001 2.10194 A72 2.07174 -0.00000 -0.00000 0.00000 0.00000 2.07174 A73 2.07410 0.00000 0.00000 0.00000 0.00000 2.07411 A74 2.13735 -0.00000 -0.00000 -0.00000 -0.00000 2.13734 A75 2.06440 0.00000 0.00001 0.00000 0.00001 2.06441 A76 2.09257 -0.00000 -0.00000 -0.00000 -0.00000 2.09257 A77 2.12622 -0.00000 -0.00001 -0.00000 -0.00001 2.12621 A78 2.07804 0.00000 0.00000 0.00000 0.00000 2.07805 A79 2.12720 -0.00000 -0.00001 -0.00000 -0.00001 2.12719 A80 2.07795 0.00000 0.00000 0.00000 0.00001 2.07795 A81 2.07979 0.00000 0.00001 0.00000 0.00001 2.07980 A82 2.05326 -0.00000 0.00000 0.00000 0.00000 2.05327 A83 2.15010 -0.00000 -0.00001 -0.00000 -0.00001 2.15009 A84 3.13947 0.00000 0.00005 -0.00002 0.00003 3.13950 A85 3.14445 0.00001 0.00006 0.00003 0.00008 3.14453 D1 -0.00087 -0.00000 0.00000 -0.00001 -0.00001 -0.00088 D2 3.12334 -0.00000 -0.00001 -0.00001 -0.00002 3.12333 D3 0.00783 0.00000 0.00001 0.00002 0.00003 0.00786 D4 -3.11166 0.00000 0.00006 0.00002 0.00008 -3.11158 D5 1.15825 0.00000 0.00001 0.00000 0.00001 1.15827 D6 -0.96102 -0.00000 0.00000 -0.00000 -0.00000 -0.96102 D7 -3.05786 -0.00000 -0.00002 -0.00000 -0.00002 -3.05788 D8 0.00900 -0.00000 -0.00003 -0.00000 -0.00003 0.00897 D9 3.07331 -0.00000 0.00005 -0.00001 0.00004 3.07335 D10 -0.01114 0.00000 0.00003 0.00000 0.00003 -0.01111 D11 3.13154 0.00000 0.00001 -0.00000 0.00001 3.13155 D12 -3.06595 -0.00000 -0.00007 0.00002 -0.00006 -3.06601 D13 0.07673 -0.00000 -0.00009 0.00001 -0.00008 0.07665 D14 -1.59054 -0.00000 0.00006 -0.00002 0.00004 -1.59050 D15 2.55314 0.00000 0.00009 -0.00002 0.00008 2.55322 D16 0.50261 -0.00000 0.00007 -0.00002 0.00005 0.50266 D17 1.45613 -0.00000 0.00017 -0.00003 0.00013 1.45626 D18 -0.68338 0.00000 0.00020 -0.00003 0.00017 -0.68321 D19 -2.73391 -0.00000 0.00018 -0.00003 0.00015 -2.73376 D20 -0.00432 0.00000 0.00003 0.00000 0.00003 -0.00429 D21 3.13078 -0.00000 -0.00003 -0.00001 -0.00004 3.13073 D22 -0.00206 -0.00000 -0.00001 -0.00000 -0.00001 -0.00208 D23 -3.13706 0.00000 0.00005 0.00001 0.00006 -3.13699 D24 0.00782 0.00000 -0.00001 -0.00000 -0.00001 0.00781 D25 -3.13492 0.00000 0.00001 0.00000 0.00001 -3.13491 D26 -0.00635 -0.00000 -0.00001 -0.00000 -0.00001 -0.00636 D27 -3.13029 -0.00000 -0.00000 -0.00000 -0.00000 -3.13029 D28 0.01274 0.00000 0.00002 0.00002 0.00004 0.01278 D29 -3.13987 -0.00000 -0.00001 0.00001 -0.00001 -3.13988 D30 0.88823 -0.00000 0.00008 -0.00002 0.00006 0.88830 D31 3.01110 -0.00000 0.00010 -0.00002 0.00008 3.01118 D32 -1.15374 -0.00000 0.00008 -0.00002 0.00006 -1.15367 D33 3.01980 0.00000 0.00007 -0.00002 0.00005 3.01985 D34 -1.14052 0.00000 0.00008 -0.00002 0.00007 -1.14045 D35 0.97783 0.00000 0.00007 -0.00002 0.00005 0.97788 D36 -1.16698 0.00000 0.00008 -0.00002 0.00006 -1.16692 D37 0.95588 0.00000 0.00009 -0.00001 0.00008 0.95596 D38 3.07423 0.00000 0.00008 -0.00002 0.00006 3.07429 D39 -1.01740 -0.00000 -0.00003 -0.00000 -0.00003 -1.01743 D40 1.10614 -0.00000 -0.00005 -0.00001 -0.00005 1.10609 D41 -3.10969 -0.00000 -0.00005 -0.00002 -0.00007 -3.10976 D42 -3.13588 -0.00000 -0.00004 -0.00001 -0.00005 -3.13593 D43 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0.00000 0.00001 0.00001 -0.01253 D80 3.10823 -0.00000 -0.00001 0.00000 -0.00001 3.10822 D81 -3.13126 -0.00000 -0.00002 -0.00001 -0.00003 -3.13129 D82 0.00517 -0.00000 -0.00002 -0.00001 -0.00003 0.00514 D83 0.00937 -0.00000 -0.00000 -0.00001 -0.00001 0.00936 D84 -3.13739 -0.00000 -0.00000 -0.00000 -0.00001 -3.13739 D85 0.00665 0.00000 0.00001 -0.00000 0.00001 0.00666 D86 3.13846 -0.00000 -0.00001 -0.00000 -0.00001 3.13845 D87 -3.11432 0.00000 0.00002 0.00000 0.00002 -3.11430 D88 0.01749 0.00000 0.00001 0.00000 0.00001 0.01750 D89 3.14110 0.00000 0.00002 0.00001 0.00002 3.14112 D90 0.00252 -0.00000 -0.00001 -0.00000 -0.00002 0.00251 D91 0.00922 0.00000 0.00003 0.00001 0.00003 0.00926 D92 -3.12935 -0.00000 0.00000 -0.00000 -0.00000 -3.12936 D93 3.13898 -0.00000 -0.00002 -0.00001 -0.00002 3.13895 D94 -0.00104 -0.00000 -0.00001 -0.00001 -0.00002 -0.00106 D95 -0.00564 0.00000 0.00001 0.00000 0.00001 -0.00562 D96 3.13753 0.00000 0.00002 0.00001 0.00002 3.13755 D97 -0.00038 -0.00000 -0.00000 0.00000 -0.00000 -0.00038 D98 -3.13677 -0.00000 -0.00000 -0.00000 -0.00000 -3.13677 D99 3.13963 -0.00000 -0.00001 -0.00000 -0.00001 3.13962 D100 0.00324 -0.00000 -0.00001 -0.00000 -0.00001 0.00323 D101 -3.11105 -0.00000 0.00001 0.00001 0.00001 -3.11104 D102 0.01926 -0.00000 -0.00001 -0.00000 -0.00002 0.01924 D103 -0.00131 -0.00000 -0.00002 -0.00000 -0.00002 -0.00133 D104 3.12900 -0.00000 -0.00004 -0.00001 -0.00005 3.12895 D105 -0.02420 -0.00000 -0.00002 -0.00001 -0.00004 -0.02424 D106 3.10848 0.00000 -0.00000 -0.00000 -0.00000 3.10848 D107 -3.13341 -0.00000 0.00000 -0.00001 -0.00000 -3.13342 D108 -0.00073 0.00000 0.00003 0.00000 0.00003 -0.00070 D109 -3.14076 -0.00000 -0.00001 -0.00001 -0.00003 -3.14079 D110 0.00246 -0.00000 -0.00000 -0.00000 -0.00000 0.00246 D111 0.01220 -0.00000 0.00000 -0.00000 0.00000 0.01220 D112 -3.12776 0.00000 0.00002 0.00001 0.00003 -3.12774 D113 -3.14146 0.00000 0.00003 0.00001 0.00004 -3.14142 D114 -0.00179 0.00000 0.00001 0.00001 0.00002 -0.00177 D115 -0.00150 0.00000 0.00002 0.00000 0.00002 -0.00148 D116 3.13817 -0.00000 -0.00000 -0.00000 -0.00001 3.13816 D117 -0.00054 -0.00000 -0.00001 0.00000 -0.00001 -0.00055 D118 3.14126 -0.00000 -0.00003 -0.00001 -0.00003 3.14123 D119 -3.14017 0.00000 0.00001 0.00001 0.00002 -3.14016 D120 0.00162 0.00000 -0.00000 -0.00000 -0.00000 0.00162 D121 3.13448 0.00000 0.00001 0.00001 0.00002 3.13450 D122 0.00167 -0.00000 -0.00001 -0.00000 -0.00001 0.00165 D123 -0.00731 0.00000 0.00003 0.00001 0.00004 -0.00727 D124 -3.14012 -0.00000 0.00000 0.00000 0.00001 -3.14012 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000491 0.000006 NO RMS Displacement 0.000118 0.000004 NO Predicted change in Energy=-4.648538D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003758 7.876399 6.631038 2 9 0 -2.037004 10.798979 2.859985 3 9 0 2.342050 9.516999 -0.057536 4 8 0 1.068428 8.393994 4.422431 5 7 0 1.132563 11.116117 5.112537 6 7 0 2.111708 10.809737 5.992432 7 7 0 2.806425 12.409971 4.556677 8 7 0 -0.505591 7.375495 6.475055 9 7 0 3.789905 4.382709 12.017870 10 6 0 3.088149 11.611663 5.619879 11 6 0 1.571718 12.064851 4.262951 12 6 0 -0.112495 10.386947 5.120453 13 6 0 -0.073884 9.166362 4.164598 14 6 0 -1.363311 8.304993 4.347127 15 6 0 -1.347251 7.085099 3.417960 16 6 0 -1.492536 7.846428 5.774479 17 6 0 -2.215702 7.206360 8.006580 18 6 0 -0.890207 7.013070 7.750652 19 6 0 3.003256 4.831902 11.298738 20 6 0 0.112393 6.461228 8.677413 21 6 0 -0.129364 6.399426 10.053022 22 6 0 0.812272 5.864682 10.914068 23 6 0 2.024249 5.386553 10.408631 24 6 0 2.280193 5.453614 9.037268 25 6 0 1.330356 5.987023 8.182932 26 6 0 0.038768 9.658095 2.727443 27 6 0 1.154993 9.346324 1.957283 28 6 0 1.257117 9.832091 0.665141 29 6 0 0.283176 10.631359 0.093058 30 6 0 -0.835646 10.950758 0.852017 31 6 0 -0.934576 10.461754 2.140539 32 1 0 4.037393 11.627531 6.135746 33 1 0 0.962382 12.462214 3.463872 34 1 0 0.964554 8.014183 5.312972 35 1 0 -2.224907 8.931465 4.106367 36 1 0 -2.763584 6.975263 8.907105 37 1 0 -1.054974 6.790310 10.460652 38 1 0 0.620321 5.822141 11.979954 39 1 0 3.222333 5.085703 8.647642 40 1 0 1.524190 6.036222 7.118625 41 1 0 1.941963 8.734608 2.376183 42 1 0 0.407209 10.991294 -0.920804 43 1 0 -1.632899 11.572164 0.462417 44 1 0 -0.927998 11.056597 4.845656 45 1 0 -0.261618 10.050323 6.145830 46 1 0 -0.449641 6.493829 3.603944 47 1 0 -2.225868 6.459155 3.588468 48 1 0 -1.344613 7.399024 2.372611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867949 0.000000 3 F 8.718156 5.415858 0.000000 4 O 4.661389 4.227162 4.790967 0.000000 5 N 5.469074 3.901375 5.545240 2.808970 0.000000 6 N 5.931297 5.198476 6.190827 3.064172 1.351594 7 N 7.656009 5.378928 5.465884 4.377982 2.187430 8 N 2.552660 5.209050 7.441092 2.779954 4.304911 9 N 9.347603 12.609054 13.201236 9.010412 10.004192 10 C 7.217061 5.877471 6.097321 3.983283 2.080211 11 C 6.639726 4.073527 5.074600 3.708629 1.347127 12 C 4.116324 2.997202 5.795962 2.419437 1.442886 13 C 4.041224 2.867280 4.877099 1.402821 2.481058 14 C 2.844470 2.980842 5.882152 2.434532 3.836360 15 C 3.700546 3.818377 5.621757 2.925351 5.026945 16 C 1.737350 4.184289 7.176855 2.947269 4.245018 17 C 1.721075 6.279035 9.546838 5.004209 5.905300 18 C 2.542827 6.290220 8.813906 4.101250 5.280742 19 C 8.193937 11.498817 12.302532 7.982209 9.014429 20 C 3.987575 7.568253 9.518847 4.770163 5.951225 21 C 4.706758 8.644937 10.865106 6.092336 6.946080 22 C 6.078934 9.865795 11.664293 6.971684 7.831852 23 C 6.763904 10.137563 11.256208 6.767044 7.853128 24 C 6.291261 9.239585 9.961445 5.604545 6.984590 25 C 4.976209 7.926399 9.021617 4.472525 5.981141 26 C 5.260177 2.372344 3.616784 2.351836 3.001814 27 C 6.426498 3.621316 2.344723 2.644123 3.617776 28 C 7.587603 4.074733 1.341128 4.027525 4.630721 29 C 7.819138 3.614861 2.345940 4.936182 5.113865 30 C 6.895613 2.344832 3.602874 4.786480 4.696086 31 C 5.579441 1.358923 4.057138 3.673512 3.678863 32 H 7.993379 6.950928 6.759088 4.712320 3.121944 33 H 6.840388 3.482434 4.793546 4.180968 2.135190 34 H 4.183753 4.773006 5.744415 0.973709 3.112940 35 H 2.844949 2.253083 6.207901 3.351840 4.130095 36 H 2.459718 7.191411 10.625098 6.067076 6.835597 37 H 4.432075 8.648927 11.384502 6.598541 7.218050 38 H 6.779737 10.723998 12.708954 7.995710 8.686196 39 H 7.114695 9.684995 9.807722 5.782430 7.295889 40 H 4.911854 7.314505 8.017605 3.610577 5.475682 41 H 6.580309 4.508644 2.587507 2.250825 3.716765 42 H 8.852547 4.506166 2.581160 5.977737 6.078069 43 H 7.320506 2.551362 4.504916 5.751490 5.429491 44 H 4.196430 2.288919 6.091376 3.354741 2.078625 45 H 3.532804 3.809102 6.748724 2.735425 2.036505 46 H 4.195034 4.648389 5.508133 2.566142 5.113196 47 H 3.445421 4.404592 6.596183 3.910433 5.940467 48 H 4.595089 3.503803 4.897235 3.318809 5.240264 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344790 6.324206 0.000000 9 N 8.968218 11.003343 7.624358 0.000000 10 C 1.317315 1.359067 5.620624 9.679076 0.000000 11 C 2.204088 1.315250 5.585578 11.138869 2.084753 12 C 2.426144 3.595909 3.325405 9.942532 3.463160 13 C 3.289145 4.355560 2.954960 9.974271 4.253915 14 C 4.588739 5.855037 2.475425 10.038936 5.689417 15 C 5.697827 6.848647 3.184110 10.375535 6.709024 16 C 4.671111 6.386707 1.298710 8.881524 5.931574 17 C 5.980602 8.012563 2.301881 7.754403 7.296154 18 C 5.149516 7.279636 1.380735 6.857944 6.443180 19 C 8.042777 10.145012 6.484581 1.156607 8.844309 20 C 5.487797 7.721776 2.463365 5.385442 6.688095 21 C 6.400128 8.657674 3.727748 4.825810 7.561254 22 C 7.096802 9.339908 4.870744 3.504414 8.138540 23 C 6.994383 9.175270 5.082224 2.591311 7.925656 24 C 6.163398 8.291172 4.244897 3.508569 7.088929 25 C 5.354192 7.522152 2.866251 4.830109 6.426170 26 C 4.035283 4.310318 4.421672 11.323106 4.634796 27 C 4.397648 4.343962 5.201152 11.523699 4.720537 28 C 5.483261 4.918320 6.549589 12.845047 5.573957 29 C 6.178832 5.427166 7.207822 13.912006 6.274920 30 C 5.927111 5.396155 6.671582 13.755408 6.210110 31 C 4.923212 4.860901 5.338264 12.523465 5.441545 32 H 2.097043 2.149640 6.231665 9.335313 1.080478 33 H 3.231911 2.144165 6.090721 12.101411 3.144947 34 H 3.097217 4.825705 1.979820 8.131781 4.188760 35 H 5.088357 6.133277 3.314782 10.929822 6.140256 36 H 6.853246 8.915564 3.342691 7.703662 8.157502 37 H 6.793280 9.019308 4.065617 5.629771 7.990243 38 H 7.934153 10.162855 5.829623 3.481331 8.947586 39 H 6.406887 8.399636 4.884741 3.489237 7.195381 40 H 4.939629 6.988017 2.515521 5.645367 5.981450 41 H 4.172796 4.360062 4.963715 10.738530 4.484725 42 H 7.122578 6.145867 8.282870 14.917282 7.095973 43 H 6.721937 6.096923 7.418536 14.650035 6.992086 44 H 3.258197 3.982593 4.047701 10.873823 4.127585 45 H 2.496581 4.184046 2.706034 9.111396 3.733008 46 H 5.558098 6.819854 3.003955 9.655295 6.540044 47 H 6.597058 7.853255 3.483019 10.562006 7.675530 48 H 6.056584 6.863734 4.187428 11.335450 6.923904 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334505 1.550799 0.000000 14 C 4.770536 2.548943 1.561376 0.000000 15 C 5.833723 3.914755 2.551585 1.533542 0.000000 16 C 5.428578 2.964203 2.519229 1.504764 2.480708 17 C 7.208623 4.782190 4.815581 3.914737 4.671654 18 C 6.614048 4.348083 4.261788 3.671086 4.357327 19 C 10.191524 8.873423 8.896758 8.913707 9.279573 20 C 7.281325 5.302246 5.264784 4.932398 5.493781 21 C 8.277418 6.342779 6.506347 6.140933 6.780668 22 C 9.124484 7.407567 7.565825 7.335734 7.895860 23 C 9.087014 7.585146 7.594542 7.532243 7.944908 24 C 8.185627 6.738261 6.562704 6.588088 6.884527 25 C 7.236332 5.551570 5.312918 5.228979 5.574972 26 C 3.240401 2.506113 1.523123 2.533789 3.003027 27 C 3.588893 3.563014 2.532739 3.624580 3.675316 28 C 4.245990 4.693987 3.802757 4.770293 4.680461 29 C 4.593827 5.048861 4.341791 5.120547 5.127302 30 C 4.321004 4.365819 3.838950 4.415235 4.667882 31 C 3.654595 3.092136 2.552576 3.115199 3.633718 32 H 3.127005 4.448756 5.181252 6.588324 7.550791 33 H 1.080609 2.864674 3.525267 4.844737 5.852340 34 H 4.228369 2.612874 1.929931 2.537003 3.130290 35 H 4.925139 2.758457 2.164594 1.092145 2.157140 36 H 8.140450 5.745137 5.875949 4.952005 5.669990 37 H 8.551713 6.507057 6.800622 6.305912 7.054916 38 H 9.971396 8.272076 8.529099 8.267975 8.875481 39 H 8.405864 7.187860 6.900327 7.063029 7.226912 40 H 6.670945 5.059668 4.591067 4.600673 4.800025 41 H 3.845451 3.805527 2.729190 3.872212 3.824279 42 H 5.420325 6.093613 5.424310 6.172686 6.096012 43 H 4.995635 5.041197 4.682366 5.083114 5.380574 44 H 2.757663 1.090408 2.183194 2.830080 4.241095 45 H 3.311296 1.089473 2.177593 2.737743 4.172820 46 H 5.962925 4.191639 2.756440 2.160424 1.090823 47 H 6.804442 4.716024 3.505985 2.174095 1.092175 48 H 5.817930 4.242220 2.819477 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432064 0.000000 18 C 2.227678 1.363744 0.000000 19 C 7.734143 6.611648 5.701357 0.000000 20 C 3.594663 2.534811 1.472624 4.228846 0.000000 21 C 4.717838 3.031811 2.501270 3.717828 1.398058 22 C 5.971167 4.407064 3.771529 2.452553 2.418331 23 C 6.316180 5.201801 4.266669 1.434707 2.794143 24 C 5.532164 4.934319 3.760149 2.454301 2.417465 25 C 4.150512 3.753986 2.484057 3.720369 1.397432 26 C 3.861535 6.242029 5.752545 10.273627 6.754814 27 C 4.881607 7.248105 6.571913 10.538447 7.387215 28 C 6.132600 8.535319 7.922269 11.879574 8.767532 29 C 6.571722 8.977686 8.550298 12.907355 9.545172 30 C 5.856534 8.192243 7.943521 12.700848 9.071465 31 C 4.511848 6.830031 6.585496 11.448772 7.735055 32 H 6.708753 7.883398 6.941355 8.596889 6.968241 33 H 5.715856 7.639399 7.176471 11.125285 7.994706 34 H 2.505678 4.245248 3.222522 7.079026 3.802277 35 H 2.120441 4.264708 4.329258 9.791339 5.697324 36 H 3.491109 1.079132 2.201898 6.600784 2.930569 37 H 4.823595 2.746426 2.724127 4.583338 2.156614 38 H 6.860746 5.074130 4.646182 2.668897 3.401941 39 H 6.173059 5.871999 4.629505 2.672213 3.400688 40 H 3.766193 4.018020 2.680113 4.594711 2.145605 41 H 4.912541 7.164014 6.314253 9.796400 6.944140 42 H 7.637147 10.045077 9.628276 13.928201 10.617635 43 H 6.489900 8.735805 8.628748 13.577589 9.831270 44 H 3.389188 5.145284 4.979010 9.789988 6.073071 45 H 2.551512 3.920326 3.492203 8.027689 4.407993 46 H 2.761951 4.796861 4.202249 8.596182 5.104609 47 H 2.690901 4.480864 4.406199 9.457271 5.600432 48 H 3.434349 5.704167 5.410986 10.255234 6.538567 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396653 0.000000 25 C 2.407923 2.782532 2.407444 1.384415 0.000000 26 C 8.019433 9.055888 9.010485 7.906676 6.701293 27 C 8.710613 9.615783 9.373403 8.157540 7.076324 28 C 10.091474 10.999033 10.737174 9.503171 8.444353 29 C 10.829605 11.836191 11.702580 10.525968 9.386826 30 C 10.289410 11.394238 11.422270 10.340472 9.114414 31 C 8.930749 10.057801 10.142665 9.109395 7.852621 32 H 7.748548 8.151331 7.826883 7.044419 6.582884 33 H 9.020322 9.952657 9.971069 9.050958 8.020788 34 H 5.125639 6.001318 5.830363 4.707207 3.532684 35 H 6.794500 8.060671 8.386910 7.530283 6.158573 36 H 2.929817 4.248298 5.263262 5.269918 4.273334 37 H 1.084300 2.132834 3.384503 3.864727 3.394566 38 H 2.146708 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398807 2.151045 1.083879 2.146604 40 H 3.387749 3.865442 3.390614 2.142933 1.082932 41 H 8.287179 9.077894 8.702670 7.432992 6.453032 42 H 11.907898 12.903892 12.742999 11.547171 10.429426 43 H 10.999888 12.156941 12.270439 11.237304 9.979029 44 H 7.031623 8.173747 8.474187 7.697760 6.475967 45 H 5.349083 6.434976 6.719182 5.995911 4.816074 46 H 6.457716 7.444875 7.324613 6.168877 4.938863 47 H 6.796276 7.952869 8.107318 7.141787 5.829129 48 H 7.839945 8.942194 8.942979 7.832080 6.550498 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375724 2.716025 2.388276 1.381738 32 H 5.611079 5.565221 6.393830 7.183354 7.219579 33 H 3.042774 3.466364 3.851923 3.895604 3.512718 34 H 3.200701 3.615455 4.999272 5.878894 5.635984 35 H 2.748390 4.026711 4.977716 5.028595 4.074112 36 H 7.296505 8.323293 9.605076 10.016847 9.187271 37 H 8.320034 9.150107 10.514287 11.136934 10.472979 38 H 10.033031 10.637655 12.021241 12.827336 12.339106 39 H 8.129613 8.196810 9.492660 10.610082 10.565880 40 H 5.882765 6.142682 7.491823 8.486106 8.306134 41 H 2.144379 1.081201 2.145029 3.400279 3.866459 42 H 3.901650 3.398307 2.140401 1.082983 2.165462 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716113 3.950517 4.873484 4.922901 3.996109 45 H 3.453902 4.477313 5.691409 6.104953 5.400440 46 H 3.319545 3.663752 4.763778 5.475628 5.252268 47 H 4.012874 4.735688 5.661601 5.993370 5.440163 48 H 2.672648 3.195701 3.950224 4.277154 3.896930 31 32 33 34 35 31 C 0.000000 32 H 6.483918 0.000000 33 H 3.058022 4.158280 0.000000 34 H 4.434144 4.814102 4.817069 0.000000 35 H 2.805570 7.113617 4.799771 3.531284 0.000000 36 H 7.828622 8.693522 8.580108 5.281682 5.211908 37 H 9.094959 8.248377 9.230122 5.663477 6.806631 38 H 10.988986 8.918168 10.804224 7.026536 8.930655 39 H 9.408730 7.054748 9.294717 4.979315 8.067558 40 H 7.100156 6.208460 7.413921 2.736038 5.613543 41 H 3.363486 5.185957 4.004708 3.177903 4.516093 42 H 3.384171 7.961026 4.658026 6.930641 6.036835 43 H 2.129966 8.021342 4.066497 6.552394 4.538957 44 H 2.769754 5.161918 2.731049 3.613367 2.597057 45 H 4.082218 4.579212 3.808976 2.518535 3.043970 46 H 4.256895 7.273128 6.134741 2.689275 3.057135 47 H 4.448004 8.510534 6.798322 3.945988 2.525973 48 H 3.098758 7.810726 5.670006 3.788983 2.475723 36 37 38 39 40 36 H 0.000000 37 H 2.316692 0.000000 38 H 4.714118 2.460132 0.000000 39 H 6.282432 4.948540 4.291516 0.000000 40 H 4.739775 4.288342 4.949276 2.474887 0.000000 41 H 8.239564 8.838584 10.122333 7.367839 5.472347 42 H 11.080173 12.219811 13.899465 11.591207 9.509616 43 H 9.681049 11.097964 13.068796 11.517176 9.215149 44 H 6.043346 7.053049 8.983042 8.205603 6.031897 45 H 4.831197 5.465783 7.258950 6.560825 4.499827 46 H 5.806000 6.889758 8.470746 6.395709 4.056895 47 H 5.370606 6.979081 8.883897 7.560721 5.167574 48 H 6.700199 8.116084 9.932199 8.098423 5.710684 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441464 5.919384 4.469393 0.000000 45 H 4.560385 7.160312 6.041323 1.774007 0.000000 46 H 3.499751 6.436981 6.087592 4.752844 4.375521 47 H 4.900830 6.914254 6.022181 4.939783 4.826476 48 H 3.547587 5.178790 4.598591 4.434789 4.737028 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771026 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338052 0.0735404 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1356070424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0945004521 Hartrees. 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-44707.chk" B after Tr= 0.000203 -0.000005 -0.000022 Rot= 1.000000 -0.000001 0.000003 -0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.78D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000187 -0.000000221 2 9 -0.000000004 -0.000000162 -0.000000136 3 9 0.000000340 0.000000293 0.000000235 4 8 0.000000300 -0.000000152 -0.000000023 5 7 -0.000000495 -0.000000601 0.000000725 6 7 -0.000000443 0.000000463 0.000000065 7 7 -0.000000345 0.000000343 0.000000210 8 7 0.000000450 -0.000000203 0.000000564 9 7 -0.000000351 0.000000337 -0.000000165 10 6 -0.000000178 0.000000089 0.000000244 11 6 0.000000243 0.000000226 0.000000138 12 6 0.000000072 0.000000156 -0.000000105 13 6 -0.000000297 0.000000243 0.000000033 14 6 0.000000299 -0.000000087 -0.000000215 15 6 0.000000254 0.000000137 -0.000000254 16 6 -0.000000390 -0.000000273 -0.000000202 17 6 0.000000104 -0.000000395 -0.000000327 18 6 -0.000000192 -0.000000145 -0.000000299 19 6 -0.000000005 -0.000000177 0.000000588 20 6 -0.000000250 -0.000000107 -0.000000102 21 6 -0.000000177 0.000000086 -0.000000088 22 6 -0.000000371 -0.000000131 0.000000081 23 6 0.000000021 -0.000000073 0.000000003 24 6 0.000000004 0.000000068 -0.000000140 25 6 -0.000000072 -0.000000122 -0.000000022 26 6 0.000000011 0.000000160 0.000000142 27 6 0.000000350 0.000000001 -0.000000036 28 6 0.000000313 0.000000365 -0.000000007 29 6 0.000000067 0.000000146 0.000000179 30 6 0.000000214 -0.000000086 -0.000000010 31 6 0.000000022 0.000000047 -0.000000357 32 1 -0.000000394 0.000000334 0.000000397 33 1 -0.000000289 0.000000145 0.000000117 34 1 0.000000136 -0.000000097 0.000000119 35 1 -0.000000010 -0.000000240 -0.000000282 36 1 0.000000006 -0.000000281 -0.000000408 37 1 -0.000000215 -0.000000330 -0.000000210 38 1 -0.000000307 -0.000000199 -0.000000073 39 1 0.000000100 0.000000199 0.000000119 40 1 0.000000138 0.000000179 -0.000000039 41 1 0.000000260 0.000000216 0.000000135 42 1 0.000000306 0.000000193 0.000000127 43 1 0.000000198 -0.000000023 -0.000000025 44 1 -0.000000288 -0.000000061 -0.000000053 45 1 -0.000000125 -0.000000042 0.000000003 46 1 0.000000459 -0.000000027 0.000000003 47 1 0.000000241 -0.000000228 -0.000000282 48 1 0.000000319 0.000000005 -0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000725 RMS 0.000000240 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 0.000000101 Search for a local minimum. Step number 141 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 DE= -4.54D-09 DEPred=-4.65D-09 R= 9.77D-01 Trust test= 9.77D-01 RLast= 6.69D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00021 0.00048 0.00249 0.00334 0.00438 Eigenvalues --- 0.00530 0.00764 0.00846 0.01129 0.01351 Eigenvalues --- 0.01547 0.01661 0.01713 0.01886 0.01988 Eigenvalues --- 0.02050 0.02080 0.02116 0.02146 0.02165 Eigenvalues --- 0.02175 0.02197 0.02217 0.02253 0.02271 Eigenvalues --- 0.02286 0.02295 0.02396 0.02527 0.02622 Eigenvalues --- 0.02790 0.03110 0.03170 0.03866 0.04109 Eigenvalues --- 0.04656 0.04776 0.04821 0.05283 0.05422 Eigenvalues --- 0.05465 0.05532 0.05885 0.06279 0.07049 Eigenvalues --- 0.07403 0.07738 0.08759 0.08977 0.10142 Eigenvalues --- 0.11650 0.12786 0.13272 0.13558 0.14479 Eigenvalues --- 0.14831 0.15092 0.15269 0.15432 0.15698 Eigenvalues --- 0.15765 0.15838 0.15922 0.16054 0.16352 Eigenvalues --- 0.16931 0.17807 0.18903 0.19697 0.20390 Eigenvalues --- 0.20893 0.20955 0.21941 0.22246 0.22461 Eigenvalues --- 0.22511 0.22980 0.23301 0.23502 0.24102 Eigenvalues --- 0.24388 0.24981 0.25324 0.25963 0.26587 Eigenvalues --- 0.27229 0.27718 0.28168 0.29428 0.30554 Eigenvalues --- 0.31811 0.32652 0.33239 0.33612 0.34223 Eigenvalues --- 0.34347 0.34456 0.34658 0.34786 0.35381 Eigenvalues --- 0.35551 0.35570 0.35592 0.35678 0.35771 Eigenvalues --- 0.35978 0.36414 0.36596 0.36900 0.36964 Eigenvalues --- 0.37577 0.38184 0.38802 0.39210 0.41012 Eigenvalues --- 0.42064 0.42168 0.43006 0.44270 0.44682 Eigenvalues --- 0.45174 0.45729 0.46357 0.46500 0.46765 Eigenvalues --- 0.47105 0.48388 0.49159 0.50559 0.51237 Eigenvalues --- 0.52158 0.53234 0.53803 0.56705 0.58387 Eigenvalues --- 0.61866 0.62670 1.27627 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-9.09180147D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.07726 -0.07726 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 0.00001 0.00001 3.28313 R2 3.25236 -0.00000 -0.00000 0.00000 0.00000 3.25237 R3 2.56799 -0.00000 -0.00000 0.00000 -0.00000 2.56799 R4 2.53436 -0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65095 0.00000 -0.00000 0.00001 0.00000 2.65095 R6 1.84004 0.00000 -0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 -0.00000 -0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 0.00000 0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 -0.00000 0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 0.00000 0.00000 -0.00001 -0.00001 2.48936 R11 2.56827 0.00000 -0.00000 -0.00000 -0.00000 2.56826 R12 2.48546 -0.00000 0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 -0.00000 0.00000 -0.00001 -0.00001 2.60920 R15 2.18567 -0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 0.00000 0.00000 0.00001 0.00001 2.04206 R18 2.93059 0.00000 -0.00000 -0.00000 -0.00000 2.93058 R19 2.06057 0.00000 -0.00000 0.00000 0.00000 2.06058 R20 2.05881 -0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95057 -0.00000 0.00000 -0.00001 -0.00000 2.95057 R22 2.87829 0.00000 0.00000 -0.00000 0.00000 2.87829 R23 2.89797 -0.00000 0.00000 0.00001 0.00001 2.89798 R24 2.84359 0.00000 0.00000 -0.00000 0.00000 2.84359 R25 2.06386 0.00000 -0.00000 0.00000 0.00000 2.06386 R26 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 -0.00000 -0.00000 0.00000 -0.00000 2.57710 R30 2.03926 -0.00000 -0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 -0.00000 0.00000 -0.00000 -0.00000 2.78285 R32 2.71120 0.00000 -0.00000 0.00000 0.00000 2.71120 R33 2.64195 -0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 0.00000 0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 0.00000 -0.00000 0.00001 0.00001 2.61441 R36 2.04903 -0.00000 -0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 0.00000 0.00000 0.00001 0.00001 2.64087 R38 2.04821 -0.00000 -0.00000 0.00000 0.00000 2.04821 R39 2.63929 0.00000 -0.00000 0.00000 0.00000 2.63929 R40 2.61617 0.00000 -0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 0.00000 -0.00000 -0.00000 -0.00000 2.04823 R42 2.04644 0.00000 -0.00000 0.00000 0.00000 2.04645 R43 2.62958 0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63054 0.00000 0.00000 -0.00001 -0.00000 2.63054 R45 2.61577 0.00000 0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R47 2.61484 -0.00000 0.00000 0.00000 0.00000 2.61485 R48 2.62515 -0.00000 -0.00000 0.00000 0.00000 2.62516 R49 2.04654 -0.00000 -0.00000 0.00000 0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 -0.00000 -0.00000 2.61110 R51 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 -0.00000 -0.00000 -0.00001 -0.00001 1.55983 A2 1.87129 0.00000 -0.00000 0.00000 -0.00000 1.87129 A3 1.91139 -0.00000 -0.00000 -0.00001 -0.00001 1.91138 A4 2.10248 0.00000 0.00000 -0.00000 -0.00000 2.10248 A5 2.26616 -0.00000 -0.00000 0.00001 0.00001 2.26616 A6 1.78736 0.00000 0.00000 0.00001 0.00001 1.78737 A7 1.78767 -0.00000 -0.00000 0.00000 0.00000 1.78767 A8 1.96260 -0.00000 -0.00000 -0.00001 -0.00001 1.96259 A9 2.00995 0.00000 0.00000 -0.00001 -0.00001 2.00994 A10 2.12365 -0.00000 0.00000 0.00000 0.00000 2.12365 A11 2.14956 -0.00000 -0.00000 0.00001 0.00001 2.14957 A12 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A13 2.14303 -0.00000 -0.00000 -0.00000 -0.00000 2.14303 A14 2.21180 -0.00000 -0.00000 0.00000 0.00000 2.21180 A15 1.95291 0.00000 -0.00000 0.00001 0.00001 1.95292 A16 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A17 1.85398 -0.00000 -0.00000 -0.00001 -0.00001 1.85398 A18 1.92479 -0.00000 -0.00000 -0.00001 -0.00001 1.92478 A19 1.91805 0.00000 0.00000 0.00000 0.00001 1.91806 A20 1.90135 0.00000 0.00000 -0.00000 -0.00000 1.90135 A21 1.91807 0.00000 0.00000 0.00001 0.00001 1.91808 A22 1.92542 -0.00000 0.00000 0.00000 0.00000 1.92542 A23 1.86601 -0.00000 0.00000 -0.00002 -0.00002 1.86600 A24 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A25 1.90637 0.00000 -0.00000 0.00002 0.00001 1.90639 A26 1.92782 0.00000 0.00000 -0.00001 -0.00001 1.92782 A27 1.93838 -0.00000 -0.00000 0.00002 0.00002 1.93840 A28 1.92829 0.00000 -0.00000 -0.00000 -0.00001 1.92828 A29 1.88523 0.00000 -0.00000 -0.00001 -0.00001 1.88522 A30 1.91050 0.00000 -0.00000 -0.00001 -0.00001 1.91050 A31 1.90815 -0.00000 0.00000 -0.00000 -0.00000 1.90815 A32 1.89248 -0.00000 0.00000 0.00001 0.00001 1.89248 A33 1.91399 -0.00000 -0.00000 -0.00001 -0.00001 1.91398 A34 1.93145 0.00000 -0.00000 0.00000 0.00000 1.93145 A35 1.93000 -0.00000 -0.00000 0.00001 0.00000 1.93000 A36 1.90149 0.00000 0.00000 -0.00000 -0.00000 1.90149 A37 1.89358 0.00000 0.00000 0.00000 0.00000 1.89358 A38 1.89263 0.00000 0.00000 -0.00000 -0.00000 1.89262 A39 1.98376 0.00000 -0.00000 0.00001 0.00001 1.98377 A40 2.13780 -0.00000 -0.00000 -0.00001 -0.00001 2.13779 A41 2.16148 -0.00000 0.00000 0.00000 0.00000 2.16149 A42 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A43 2.11514 -0.00000 -0.00000 0.00000 0.00000 2.11514 A44 2.23918 -0.00000 0.00000 -0.00000 -0.00000 2.23918 A45 1.98987 0.00000 0.00000 0.00001 0.00001 1.98988 A46 2.08302 -0.00000 -0.00000 0.00000 0.00000 2.08302 A47 2.21023 -0.00000 0.00000 -0.00001 -0.00001 2.21022 A48 2.11537 -0.00000 0.00000 0.00000 0.00000 2.11537 A49 2.09193 -0.00000 0.00000 -0.00001 -0.00001 2.09192 A50 2.07588 0.00000 -0.00000 0.00001 0.00000 2.07589 A51 2.10804 -0.00000 0.00000 -0.00000 -0.00000 2.10804 A52 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A53 2.07874 0.00000 -0.00000 0.00001 0.00001 2.07874 A54 2.09142 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000370 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-2.237795D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003779 7.876334 6.630999 2 9 0 -2.037006 10.798998 2.859983 3 9 0 2.342002 9.516920 -0.057578 4 8 0 1.068420 8.393997 4.422399 5 7 0 1.132579 11.116089 5.112604 6 7 0 2.111695 10.809641 5.992504 7 7 0 2.806512 12.409882 4.556818 8 7 0 -0.505571 7.375569 6.475055 9 7 0 3.789966 4.382776 12.017815 10 6 0 3.088182 11.611529 5.620001 11 6 0 1.571793 12.064837 4.263064 12 6 0 -0.112497 10.386949 5.120459 13 6 0 -0.073893 9.166377 4.164589 14 6 0 -1.363322 8.305013 4.347113 15 6 0 -1.347297 7.085119 3.417939 16 6 0 -1.492536 7.846435 5.774461 17 6 0 -2.215708 7.206308 8.006541 18 6 0 -0.890197 7.013100 7.750633 19 6 0 3.003285 4.831960 11.298713 20 6 0 0.112404 6.461278 8.677402 21 6 0 -0.129387 6.399415 10.053003 22 6 0 0.812251 5.864670 10.914051 23 6 0 2.024265 5.386613 10.408619 24 6 0 2.280240 5.453745 9.037265 25 6 0 1.330398 5.987145 8.182930 26 6 0 0.038760 9.658107 2.727433 27 6 0 1.154972 9.346302 1.957263 28 6 0 1.257084 9.832042 0.665110 29 6 0 0.283140 10.631312 0.093028 30 6 0 -0.835672 10.950731 0.851995 31 6 0 -0.934589 10.461756 2.140527 32 1 0 4.037412 11.627337 6.135891 33 1 0 0.962490 12.462249 3.463980 34 1 0 0.964584 8.014229 5.312961 35 1 0 -2.224909 8.931503 4.106364 36 1 0 -2.763587 6.975167 8.907055 37 1 0 -1.055026 6.790244 10.460619 38 1 0 0.620276 5.822075 11.979932 39 1 0 3.222409 5.085899 8.647650 40 1 0 1.524259 6.036409 7.118630 41 1 0 1.941938 8.734586 2.376170 42 1 0 0.407157 10.991226 -0.920843 43 1 0 -1.632925 11.572133 0.462390 44 1 0 -0.927977 11.056619 4.845634 45 1 0 -0.261668 10.050321 6.145829 46 1 0 -0.449708 6.493817 3.603937 47 1 0 -2.225938 6.459203 3.588433 48 1 0 -1.344636 7.399042 2.372592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867974 0.000000 3 F 8.718140 5.415865 0.000000 4 O 4.661405 4.227155 4.790946 0.000000 5 N 5.469094 3.901424 5.545343 2.808964 0.000000 6 N 5.931277 5.198511 6.190933 3.064145 1.351593 7 N 7.656028 5.379021 5.466045 4.377940 2.187430 8 N 2.552671 5.209021 7.441059 2.779936 4.304800 9 N 9.347604 12.609019 13.201180 9.010386 10.004056 10 C 7.217048 5.877538 6.097464 3.983240 2.080215 11 C 6.639769 4.073624 5.074747 3.708616 1.347126 12 C 4.116361 2.997210 5.795997 2.419444 1.442886 13 C 4.041240 2.867274 4.877102 1.402824 2.481065 14 C 2.844469 2.980833 5.882129 2.434533 3.836358 15 C 3.700502 3.818365 5.621725 2.925370 5.026967 16 C 1.737356 4.184286 7.176829 2.947268 4.244987 17 C 1.721078 6.279046 9.546814 5.004216 5.905276 18 C 2.542830 6.290202 8.813874 4.101243 5.280657 19 C 8.193936 11.498792 12.302499 7.982199 9.014309 20 C 3.987574 7.568231 9.518819 4.770159 5.951118 21 C 4.706754 8.644933 10.865102 6.092356 6.946014 22 C 6.078932 9.865792 11.664292 6.971705 7.831781 23 C 6.763901 10.137541 11.256184 6.767040 7.853011 24 C 6.291257 9.239543 9.961394 5.604515 6.984428 25 C 4.976205 7.926354 9.021565 4.472490 5.980978 26 C 5.260189 2.372341 3.616787 2.351825 3.001864 27 C 6.426494 3.621319 2.344725 2.644101 3.617848 28 C 7.587594 4.074739 1.341129 4.027504 4.630818 29 C 7.819131 3.614864 2.345946 4.936162 5.113971 30 C 6.895614 2.344834 3.602880 4.786464 4.696184 31 C 5.579453 1.358923 4.057145 3.673501 3.678936 32 H 7.993343 6.950990 6.759240 4.712266 3.121946 33 H 6.840462 3.482555 4.793682 4.180964 2.135191 34 H 4.183796 4.773005 5.744393 0.973708 3.112861 35 H 2.844961 2.253067 6.207882 3.351836 4.130092 36 H 2.459720 7.191431 10.625073 6.067082 6.835583 37 H 4.432067 8.648934 11.384508 6.598572 7.218020 38 H 6.779737 10.724009 12.708968 7.995744 8.686152 39 H 7.114692 9.684938 9.807653 5.782381 7.295693 40 H 4.911847 7.314433 8.017520 3.610495 5.475464 41 H 6.580295 4.508643 2.587514 2.250797 3.716811 42 H 8.852534 4.506166 2.581169 5.977717 6.078183 43 H 7.320513 2.551367 4.504921 5.751477 5.429593 44 H 4.196510 2.288913 6.091381 3.354741 2.078629 45 H 3.532816 3.809084 6.748768 2.735462 2.036501 46 H 4.194966 4.648394 5.508129 2.566180 5.113228 47 H 3.445361 4.404561 6.596143 3.910463 5.940482 48 H 4.595062 3.503801 4.897186 3.318808 5.240296 6 7 8 9 10 6 N 0.000000 7 N 2.259366 0.000000 8 N 4.344628 6.324068 0.000000 9 N 8.968030 11.003094 7.624344 0.000000 10 C 1.317311 1.359066 5.620457 9.678812 0.000000 11 C 2.204080 1.315249 5.585479 11.138694 2.084754 12 C 2.426141 3.595909 3.325335 9.942476 3.463161 13 C 3.289131 4.355560 2.954927 9.974237 4.253905 14 C 4.588705 5.855035 2.475428 10.038923 5.689391 15 C 5.697813 6.848670 3.184153 10.375548 6.709019 16 C 4.671040 6.386667 1.298710 8.881510 5.931506 17 C 5.980533 8.012520 2.301883 7.754403 7.296081 18 C 5.149378 7.279517 1.380731 6.857942 6.443030 19 C 8.042602 10.144790 6.484573 1.156608 8.844068 20 C 5.487632 7.721613 2.463361 5.385443 6.687902 21 C 6.400015 8.657555 3.727747 4.825831 7.561110 22 C 7.096684 9.339769 4.870744 3.504438 8.138379 23 C 6.994209 9.175064 5.082218 2.591312 7.925426 24 C 6.163165 8.290911 4.244887 3.508550 7.088637 25 C 5.353957 7.521911 2.866241 4.830094 6.425893 26 C 4.035316 4.310379 4.421645 11.323067 4.634844 27 C 4.397709 4.344053 5.201119 11.523649 4.720614 28 C 5.483355 4.918473 6.549556 12.844995 5.574086 29 C 6.178934 5.427351 7.207788 13.911958 6.275071 30 C 5.927201 5.396327 6.671549 13.755366 6.210246 31 C 4.923270 4.861017 5.338234 12.523427 5.441635 32 H 2.097039 2.149641 6.231473 9.334984 1.080477 33 H 3.231907 2.144168 6.090657 12.101264 3.144951 34 H 3.097091 4.825580 1.979824 8.131746 4.188617 35 H 5.088326 6.133289 3.314778 10.929807 6.140242 36 H 6.853187 8.915530 3.342690 7.703659 8.157436 37 H 6.793212 9.019239 4.065615 5.629805 7.990153 38 H 7.934068 10.162748 5.829626 3.481372 8.947461 39 H 6.406615 8.399321 4.884730 3.489200 7.195035 40 H 4.939330 6.987718 2.515502 5.645346 5.981112 41 H 4.172833 4.360105 4.963677 10.738471 4.484764 42 H 7.122696 6.146078 8.282836 14.917235 7.096148 43 H 6.722034 6.097112 7.418506 14.649998 6.992235 44 H 3.258207 3.982605 4.047663 10.873791 4.127602 45 H 2.496583 4.184042 2.705953 9.111367 3.733009 46 H 5.558091 6.819881 3.003986 9.655292 6.540042 47 H 6.597040 7.853274 3.483099 10.562061 7.675520 48 H 6.056581 6.863774 4.187457 11.335446 6.923914 11 12 13 14 15 11 C 0.000000 12 C 2.527304 0.000000 13 C 3.334523 1.550798 0.000000 14 C 4.770559 2.548938 1.561374 0.000000 15 C 5.833773 3.914766 2.551604 1.533546 0.000000 16 C 5.428567 2.964193 2.519223 1.504764 2.480705 17 C 7.208612 4.782201 4.815583 3.914733 4.671627 18 C 6.613968 4.348044 4.261768 3.671081 4.357335 19 C 10.191370 8.873377 8.896736 8.913703 9.279595 20 C 7.281213 5.302199 5.264765 4.932396 5.493802 21 C 8.277343 6.342768 6.506349 6.140935 6.780677 22 C 9.124396 7.407555 7.565828 7.335739 7.895875 23 C 9.086872 7.585101 7.594524 7.532242 7.944934 24 C 8.185440 6.738180 6.562664 6.588080 6.884565 25 C 7.236156 5.551482 5.312873 5.228971 5.575011 26 C 3.240478 2.506125 1.523123 2.533783 3.003035 27 C 3.588996 3.563037 2.532739 3.624564 3.675306 28 C 4.246138 4.694018 3.802757 4.770271 4.680433 29 C 4.593999 5.048891 4.341787 5.120521 5.127264 30 C 4.321170 4.365847 3.838946 4.415211 4.667846 31 C 3.654720 3.092155 2.552573 3.115184 3.633702 32 H 3.127005 4.448753 5.181233 6.588284 7.550768 33 H 1.080612 2.864680 3.525297 4.844785 5.852416 34 H 4.228287 2.612846 1.929932 2.537038 3.130359 35 H 4.925168 2.758441 2.164585 1.092146 2.157143 36 H 8.140448 5.745158 5.875954 4.952000 5.669953 37 H 8.551678 6.507070 6.800634 6.305913 7.054908 38 H 9.971334 8.272086 8.529115 8.267984 8.875492 39 H 8.405635 7.187754 6.900271 7.063020 7.226962 40 H 6.670716 5.059532 4.590986 4.600652 4.800078 41 H 3.845510 3.805539 2.729187 3.872195 3.824277 42 H 5.420509 6.093646 5.424307 6.172657 6.095967 43 H 4.995809 5.041227 4.682363 5.083092 5.380534 44 H 2.757669 1.090410 2.183185 2.830086 4.241104 45 H 3.311292 1.089474 2.177597 2.737722 4.172817 46 H 5.962984 4.191662 2.756474 2.160424 1.090825 47 H 6.804485 4.716029 3.506002 2.174102 1.092176 48 H 5.817997 4.242232 2.819489 2.172525 1.091469 16 17 18 19 20 16 C 0.000000 17 C 2.432061 0.000000 18 C 2.227670 1.363744 0.000000 19 C 7.734134 6.611642 5.701355 0.000000 20 C 3.594657 2.534803 1.472622 4.228846 0.000000 21 C 4.717835 3.031801 2.501270 3.717840 1.398059 22 C 5.971166 4.407056 3.771530 2.452566 2.418331 23 C 6.316173 5.201792 4.266666 1.434708 2.794143 24 C 5.532151 4.934310 3.760144 2.454293 2.417466 25 C 4.150499 3.753976 2.484051 3.720363 1.397431 26 C 3.861528 6.242029 5.752526 10.273604 6.754796 27 C 4.881588 7.248091 6.571886 10.538417 7.387190 28 C 6.132578 8.535302 7.922240 11.879543 8.767506 29 C 6.571700 8.977671 8.550268 12.907325 9.545146 30 C 5.856518 8.192237 7.943495 12.700821 9.071440 31 C 4.511838 6.830032 6.585475 11.448747 7.735034 32 H 6.708664 7.883295 6.941175 8.596586 6.968008 33 H 5.715874 7.639419 7.176425 11.125160 7.994627 34 H 2.505709 4.245276 3.222532 7.079008 3.802279 35 H 2.120446 4.264712 4.329252 9.791330 5.697318 36 H 3.491106 1.079130 2.201894 6.600770 2.930553 37 H 4.823591 2.746414 2.724125 4.583357 2.156612 38 H 6.860749 5.074124 4.646185 2.668917 3.401943 39 H 6.173045 5.871991 4.629501 2.672197 3.400690 40 H 3.766171 4.018010 2.680103 4.594704 2.145604 41 H 4.912515 7.163989 6.314218 9.796362 6.944109 42 H 7.637123 10.045060 9.628246 13.928173 10.617609 43 H 6.489887 8.735805 8.628726 13.577565 9.831248 44 H 3.389208 5.145336 4.979005 9.789965 6.073055 45 H 2.551483 3.920324 3.492156 8.027666 4.407950 46 H 2.761928 4.796803 4.202234 8.596191 5.104613 47 H 2.690913 4.480843 4.406236 9.457331 5.600487 48 H 3.434349 5.704148 5.410988 10.255241 6.538578 21 22 23 24 25 21 C 0.000000 22 C 1.383487 0.000000 23 C 2.406335 1.397490 0.000000 24 C 2.780705 2.417887 1.396654 0.000000 25 C 2.407926 2.782534 2.407443 1.384415 0.000000 26 C 8.019434 9.055891 9.010467 7.906635 6.701249 27 C 8.710610 9.615782 9.373379 8.157491 7.076273 28 C 10.091470 10.999032 10.737150 9.503122 8.444302 29 C 10.829600 11.836189 11.702556 10.525920 9.386775 30 C 10.289406 11.394237 11.422247 10.340426 9.114365 31 C 8.930747 10.057801 10.142645 9.109352 7.852575 32 H 7.748364 8.151123 7.826597 7.044066 6.582557 33 H 9.020276 9.952597 9.970959 9.050807 8.020650 34 H 5.125660 6.001335 5.830354 4.707172 3.532649 35 H 6.794498 8.060671 8.386904 7.530270 6.158559 36 H 2.929795 4.248276 5.263242 5.269902 4.273318 37 H 1.084300 2.132841 3.384511 3.864734 3.394566 38 H 2.146711 1.083869 2.151705 3.398593 3.866360 39 H 3.864568 3.398812 2.151045 1.083879 2.146606 40 H 3.387752 3.865445 3.390615 2.142933 1.082933 41 H 8.287169 9.077886 8.702640 7.432937 6.452974 42 H 11.907893 12.903891 12.742977 11.547124 10.429377 43 H 10.999886 12.156942 12.270419 11.237260 9.978984 44 H 7.031642 8.173764 8.474167 7.697703 6.475907 45 H 5.349077 6.434976 6.719155 5.995850 4.816000 46 H 6.457707 7.444873 7.324626 6.168908 4.938894 47 H 6.796306 7.952908 8.107381 7.141874 5.829217 48 H 7.839950 8.942203 8.942992 7.832100 6.550519 26 27 28 29 30 26 C 0.000000 27 C 1.391515 0.000000 28 C 2.401613 1.384207 0.000000 29 C 2.819032 2.426255 1.383718 0.000000 30 C 2.439831 2.785403 2.380339 1.389172 0.000000 31 C 1.392019 2.375729 2.716031 2.388277 1.381737 32 H 5.611120 5.565295 6.393962 7.183510 7.219716 33 H 3.042859 3.466464 3.852071 3.895788 3.512911 34 H 3.200694 3.615436 4.999252 5.878877 5.635973 35 H 2.748381 4.026697 4.977698 5.028571 4.074087 36 H 7.296508 8.323280 9.605060 10.016836 9.187271 37 H 8.320046 9.150114 10.514294 11.136940 10.472986 38 H 10.033047 10.637667 12.021254 12.827350 12.339120 39 H 8.129556 8.196744 9.492593 10.610017 10.565818 40 H 5.882688 6.142595 7.491738 8.486024 8.306056 41 H 2.144380 1.081201 2.145032 3.400282 3.866462 42 H 3.901647 3.398308 2.140405 1.082984 2.165460 43 H 3.404181 3.867989 3.379521 2.166305 1.083303 44 H 2.716099 3.950513 4.873486 4.922901 3.996109 45 H 3.453913 4.477342 5.691444 6.104979 5.400454 46 H 3.319577 3.663769 4.763779 5.475620 5.252260 47 H 4.012875 4.735674 5.661563 5.993315 5.440107 48 H 2.672653 3.195678 3.950181 4.277106 3.896890 31 32 33 34 35 31 C 0.000000 32 H 6.484003 0.000000 33 H 3.058170 4.158284 0.000000 34 H 4.434138 4.813942 4.817014 0.000000 35 H 2.805551 7.113590 4.799827 3.531308 0.000000 36 H 7.828629 8.693424 8.580139 5.281705 5.211915 37 H 9.094968 8.248253 9.230113 5.663510 6.806627 38 H 10.989000 8.917999 10.804187 7.026563 8.930660 39 H 9.408672 7.054330 9.294526 4.979261 8.067542 40 H 7.100080 6.208074 7.413736 2.735955 5.613518 41 H 3.363488 5.185992 4.004763 3.177873 4.516078 42 H 3.384171 7.961211 4.658217 6.930625 6.036808 43 H 2.129966 8.021495 4.066698 6.552387 4.538934 44 H 2.769749 5.161934 2.731049 3.613353 2.597051 45 H 4.082223 4.579210 3.808973 2.518538 3.043927 46 H 4.256903 7.273106 6.134825 2.689356 3.057137 47 H 4.447972 8.510506 6.798392 3.946078 2.525970 48 H 3.098743 7.810720 5.670099 3.789027 2.475739 36 37 38 39 40 36 H 0.000000 37 H 2.316665 0.000000 38 H 4.714098 2.460142 0.000000 39 H 6.282418 4.948546 4.291522 0.000000 40 H 4.739763 4.288341 4.949281 2.474891 0.000000 41 H 8.239537 8.838585 10.122339 7.367766 5.472252 42 H 11.080159 12.219817 13.899480 11.591143 9.509536 43 H 9.681057 11.097974 13.068812 11.517117 9.215074 44 H 6.043414 7.053096 8.983081 8.205519 6.031790 45 H 4.831205 5.465797 7.258970 6.560746 4.499708 46 H 5.805927 6.889729 8.470738 6.395758 4.056950 47 H 5.370571 6.979081 8.883925 7.560829 5.167691 48 H 6.700172 8.116077 9.932205 8.098450 5.710711 41 42 43 44 45 41 H 0.000000 42 H 4.279986 0.000000 43 H 4.949129 2.532335 0.000000 44 H 4.441453 5.919386 4.469400 0.000000 45 H 4.560413 7.160341 6.041336 1.774010 0.000000 46 H 3.499776 6.436967 6.087579 4.752865 4.375534 47 H 4.900831 6.914188 6.022114 4.939788 4.826466 48 H 3.547571 5.178733 4.598550 4.434796 4.737027 46 47 48 46 H 0.000000 47 H 1.776635 0.000000 48 H 1.771028 1.771514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338031 0.0735412 0.0655831 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1369550929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0958486392 Hartrees. 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-44707.chk" B after Tr= -0.000001 -0.000020 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003770 -0.000003202 -0.000000924 2 9 -0.000000223 0.000000296 -0.000000411 3 9 -0.000000801 0.000000995 0.000000785 4 8 -0.000000238 0.000000623 0.000001542 5 7 0.000001066 0.000000381 0.000000190 6 7 -0.000002084 -0.000005237 0.000004268 7 7 0.000000029 0.000003871 -0.000000155 8 7 -0.000004156 -0.000002583 -0.000002447 9 7 -0.000001418 0.000000113 -0.000000135 10 6 -0.000002087 0.000001065 -0.000001675 11 6 -0.000001130 -0.000000869 -0.000005198 12 6 -0.000002080 0.000002209 0.000000685 13 6 0.000003914 -0.000003301 -0.000002501 14 6 -0.000000983 -0.000000491 0.000000149 15 6 0.000002427 0.000000812 0.000001786 16 6 -0.000001547 0.000003840 0.000000269 17 6 0.000000304 0.000001852 -0.000001634 18 6 -0.000001261 -0.000001071 0.000003162 19 6 0.000000119 0.000001117 0.000000725 20 6 0.000000418 -0.000000353 0.000000709 21 6 0.000002973 -0.000002297 0.000000070 22 6 0.000001447 0.000000066 -0.000001946 23 6 -0.000002599 0.000000192 0.000000975 24 6 -0.000001195 0.000000516 0.000000982 25 6 0.000001428 0.000000951 -0.000000833 26 6 0.000001242 -0.000001465 0.000000477 27 6 -0.000000559 0.000001673 0.000000915 28 6 -0.000000686 0.000001141 -0.000000383 29 6 0.000000188 -0.000001047 0.000000503 30 6 0.000001496 0.000000373 -0.000001556 31 6 0.000000477 0.000000888 -0.000000557 32 1 0.000000800 0.000000393 0.000000567 33 1 0.000001008 -0.000000267 0.000001845 34 1 -0.000000444 -0.000000270 0.000000279 35 1 -0.000000425 -0.000001312 0.000000447 36 1 -0.000000937 -0.000000666 0.000000496 37 1 -0.000000171 -0.000000235 0.000000645 38 1 -0.000000038 -0.000000292 -0.000000868 39 1 -0.000000055 -0.000000067 -0.000000142 40 1 -0.000000258 -0.000000630 0.000000819 41 1 -0.000000196 0.000000431 -0.000000533 42 1 0.000000568 0.000000009 0.000000352 43 1 -0.000000100 0.000000281 -0.000000052 44 1 0.000001260 -0.000000173 0.000000977 45 1 -0.000000367 -0.000000034 -0.000001287 46 1 -0.000000212 0.000000500 -0.000000772 47 1 0.000000668 0.000000589 0.000000440 48 1 0.000000648 0.000000686 -0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005237 RMS 0.000001516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004733 RMS 0.000001135 Search for a local minimum. Step number 142 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 DE= 8.81D-10 DEPred=-2.24D-11 R=-3.94D+01 Trust test=-3.94D+01 RLast= 3.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00085 0.00184 0.00263 0.00335 0.00377 Eigenvalues --- 0.00625 0.00780 0.00898 0.01166 0.01382 Eigenvalues --- 0.01478 0.01654 0.01717 0.01878 0.01932 Eigenvalues --- 0.01959 0.01995 0.02085 0.02130 0.02158 Eigenvalues --- 0.02194 0.02204 0.02223 0.02260 0.02269 Eigenvalues --- 0.02272 0.02361 0.02388 0.02454 0.02616 Eigenvalues --- 0.02782 0.03454 0.03732 0.04012 0.04258 Eigenvalues --- 0.04637 0.04743 0.04916 0.05092 0.05385 Eigenvalues --- 0.05502 0.05544 0.06025 0.06349 0.06541 Eigenvalues --- 0.07028 0.07958 0.08707 0.09195 0.11202 Eigenvalues --- 0.12000 0.12424 0.13916 0.14345 0.14703 Eigenvalues --- 0.14889 0.15238 0.15455 0.15528 0.15665 Eigenvalues --- 0.15823 0.15933 0.16003 0.16071 0.16523 Eigenvalues --- 0.17849 0.17988 0.19657 0.19851 0.20272 Eigenvalues --- 0.21097 0.21397 0.21947 0.22299 0.22499 Eigenvalues --- 0.22768 0.22931 0.23400 0.23509 0.23915 Eigenvalues --- 0.24411 0.25001 0.25178 0.26263 0.26989 Eigenvalues --- 0.27078 0.28249 0.28375 0.29681 0.31338 Eigenvalues --- 0.32070 0.32450 0.33362 0.33850 0.34382 Eigenvalues --- 0.34389 0.34528 0.34704 0.35391 0.35463 Eigenvalues --- 0.35537 0.35559 0.35680 0.35836 0.36087 Eigenvalues --- 0.36388 0.36430 0.36687 0.36734 0.37314 Eigenvalues --- 0.37919 0.38185 0.38943 0.39245 0.41354 Eigenvalues --- 0.41745 0.42508 0.43129 0.43668 0.44474 Eigenvalues --- 0.45077 0.45895 0.46484 0.46546 0.47408 Eigenvalues --- 0.47953 0.48384 0.48649 0.50719 0.51321 Eigenvalues --- 0.52230 0.53006 0.53373 0.55291 0.57087 Eigenvalues --- 0.61828 0.63468 1.24579 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.10603952D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.46495419D-04 Quartic linear search produced a step of -0.97458. Iteration 1 RMS(Cart)= 0.00009155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28313 -0.00000 -0.00001 -0.00000 -0.00001 3.28312 R2 3.25237 -0.00000 -0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R4 2.53437 -0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 -0.00000 -0.00000 0.00001 0.00000 2.65095 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55414 0.00000 0.00000 -0.00000 0.00000 2.55414 R8 2.54570 0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 -0.00000 0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 0.00000 0.00001 -0.00000 0.00001 2.48936 R11 2.56826 0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 -0.00000 0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 -0.00000 -0.00000 0.00000 0.00000 2.45421 R14 2.60920 0.00000 0.00001 -0.00000 0.00000 2.60921 R15 2.18567 -0.00000 -0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 -0.00001 -0.00000 -0.00001 2.04205 R18 2.93058 -0.00000 0.00000 0.00000 0.00000 2.93059 R19 2.06058 -0.00000 -0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 0.00000 -0.00000 2.05881 R21 2.95057 0.00000 0.00000 -0.00000 0.00000 2.95057 R22 2.87829 0.00000 -0.00000 0.00000 0.00000 2.87829 R23 2.89798 -0.00000 -0.00001 -0.00000 -0.00001 2.89797 R24 2.84359 0.00000 -0.00000 -0.00000 -0.00000 2.84359 R25 2.06386 -0.00000 -0.00000 0.00000 0.00000 2.06386 R26 2.06136 -0.00000 -0.00000 0.00000 -0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 0.00000 0.00000 -0.00000 0.00000 2.06258 R29 2.57710 -0.00000 0.00000 -0.00000 0.00000 2.57710 R30 2.03926 0.00000 0.00000 -0.00000 0.00000 2.03926 R31 2.78285 0.00000 0.00000 0.00000 0.00000 2.78286 R32 2.71120 -0.00000 -0.00000 0.00000 -0.00000 2.71120 R33 2.64195 -0.00000 -0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 0.00000 0.00000 -0.00000 0.00000 2.64076 R35 2.61441 -0.00000 -0.00001 -0.00000 -0.00001 2.61441 R36 2.04903 0.00000 0.00000 -0.00000 0.00000 2.04903 R37 2.64087 -0.00000 -0.00001 -0.00000 -0.00001 2.64086 R38 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 -0.00000 0.00000 -0.00000 2.63929 R40 2.61616 0.00000 0.00000 -0.00000 -0.00000 2.61616 R41 2.04823 0.00000 0.00000 -0.00000 0.00000 2.04824 R42 2.04645 -0.00000 -0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 -0.00000 -0.00000 0.00000 -0.00000 2.62958 R44 2.63054 0.00000 0.00000 0.00000 0.00001 2.63054 R45 2.61577 -0.00000 0.00000 0.00000 0.00000 2.61577 R46 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R47 2.61485 -0.00000 -0.00000 -0.00000 -0.00000 2.61484 R48 2.62516 -0.00000 -0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61110 0.00000 0.00000 -0.00000 0.00000 2.61111 R51 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 0.00000 0.00001 -0.00000 0.00001 1.55983 A2 1.87129 -0.00000 0.00000 0.00001 0.00001 1.87130 A3 1.91138 0.00000 0.00001 -0.00000 0.00001 1.91139 A4 2.10248 -0.00000 0.00000 0.00000 0.00000 2.10248 A5 2.26616 -0.00000 -0.00001 -0.00000 -0.00001 2.26616 A6 1.78737 -0.00000 -0.00001 0.00000 -0.00001 1.78736 A7 1.78767 -0.00000 -0.00000 -0.00000 -0.00000 1.78766 A8 1.96259 0.00000 0.00001 -0.00000 0.00001 1.96260 A9 2.00994 0.00000 0.00001 0.00000 0.00001 2.00995 A10 2.12365 -0.00000 -0.00000 -0.00000 -0.00000 2.12365 A11 2.14957 -0.00000 -0.00001 -0.00000 -0.00001 2.14956 A12 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A13 2.14303 0.00000 0.00000 -0.00000 0.00000 2.14303 A14 2.21180 -0.00000 -0.00000 0.00000 -0.00000 2.21180 A15 1.95292 -0.00000 -0.00001 0.00000 -0.00001 1.95291 A16 1.91093 0.00000 -0.00000 -0.00000 -0.00001 1.91093 A17 1.85398 0.00000 0.00001 -0.00000 0.00000 1.85398 A18 1.92478 0.00000 0.00001 0.00000 0.00001 1.92479 A19 1.91806 0.00000 -0.00001 -0.00000 -0.00001 1.91805 A20 1.90135 -0.00000 0.00000 0.00000 0.00000 1.90136 A21 1.91808 -0.00000 -0.00001 -0.00000 -0.00001 1.91807 A22 1.92542 -0.00000 -0.00000 -0.00000 -0.00000 1.92542 A23 1.86600 0.00000 0.00001 -0.00000 0.00001 1.86601 A24 1.91940 0.00000 0.00000 -0.00000 -0.00000 1.91940 A25 1.90639 -0.00000 -0.00001 0.00000 -0.00001 1.90638 A26 1.92782 0.00000 0.00000 0.00000 0.00001 1.92782 A27 1.93840 -0.00000 -0.00002 -0.00000 -0.00002 1.93838 A28 1.92828 0.00000 0.00001 -0.00000 0.00000 1.92828 A29 1.88522 0.00000 0.00001 0.00000 0.00001 1.88523 A30 1.91050 0.00000 0.00001 0.00000 0.00001 1.91051 A31 1.90815 0.00000 0.00000 0.00000 0.00000 1.90815 A32 1.89248 -0.00000 -0.00001 0.00000 -0.00000 1.89248 A33 1.91398 0.00000 0.00001 -0.00000 0.00000 1.91398 A34 1.93145 -0.00000 -0.00000 0.00000 -0.00000 1.93145 A35 1.93000 -0.00000 -0.00000 -0.00000 -0.00001 1.93000 A36 1.90149 0.00000 0.00000 0.00000 0.00000 1.90149 A37 1.89358 -0.00000 -0.00000 0.00000 0.00000 1.89358 A38 1.89262 0.00000 0.00000 0.00000 0.00000 1.89263 A39 1.98377 -0.00000 -0.00001 0.00000 -0.00000 1.98376 A40 2.13779 0.00000 0.00001 -0.00000 0.00001 2.13780 A41 2.16149 0.00000 -0.00000 0.00000 -0.00000 2.16148 A42 1.92862 -0.00000 -0.00000 0.00000 0.00000 1.92862 A43 2.11514 0.00000 -0.00000 0.00000 -0.00000 2.11514 A44 2.23918 0.00000 0.00000 -0.00000 0.00000 2.23918 A45 1.98988 -0.00000 -0.00001 -0.00000 -0.00001 1.98987 A46 2.08302 0.00000 -0.00000 0.00000 0.00000 2.08302 A47 2.21022 0.00000 0.00001 -0.00000 0.00001 2.21023 A48 2.11537 0.00000 -0.00000 -0.00000 -0.00000 2.11537 A49 2.09192 0.00000 0.00001 0.00000 0.00001 2.09193 A50 2.07589 -0.00000 -0.00000 -0.00000 -0.00000 2.07588 A51 2.10804 0.00000 0.00000 0.00000 0.00000 2.10804 A52 2.09622 0.00000 0.00000 -0.00000 0.00000 2.09622 A53 2.07874 -0.00000 -0.00001 -0.00000 -0.00001 2.07874 A54 2.09142 0.00000 0.00000 -0.00000 0.00000 2.09142 A55 2.10213 -0.00000 -0.00000 0.00000 0.00000 2.10213 A56 2.08960 -0.00000 -0.00000 -0.00000 -0.00000 2.08959 A57 2.09403 -0.00000 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2.06441 A76 2.09257 -0.00000 -0.00000 -0.00000 -0.00000 2.09257 A77 2.12620 0.00000 0.00000 -0.00000 0.00000 2.12621 A78 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A79 2.12718 0.00000 0.00000 0.00000 0.00000 2.12719 A80 2.07795 0.00000 -0.00000 -0.00000 -0.00000 2.07795 A81 2.07980 0.00000 0.00000 -0.00000 0.00000 2.07980 A82 2.05327 -0.00000 -0.00000 -0.00000 -0.00000 2.05327 A83 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A84 3.13952 -0.00000 -0.00002 0.00001 -0.00001 3.13951 A85 3.14452 0.00000 0.00002 0.00000 0.00002 3.14453 D1 -0.00091 0.00000 0.00003 -0.00000 0.00003 -0.00088 D2 3.12331 0.00000 0.00001 0.00000 0.00002 3.12333 D3 0.00788 -0.00000 -0.00002 0.00000 -0.00002 0.00786 D4 -3.11157 -0.00000 -0.00001 -0.00000 -0.00001 -3.11158 D5 1.15819 0.00000 0.00007 0.00001 0.00009 1.15828 D6 -0.96110 0.00000 0.00008 0.00002 0.00009 -0.96100 D7 -3.05794 -0.00000 0.00006 0.00002 0.00008 -3.05786 D8 0.00896 0.00000 0.00001 0.00000 0.00001 0.00897 D9 3.07332 0.00000 0.00003 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-0.00001 3.13962 D100 0.00322 0.00000 0.00001 -0.00000 0.00001 0.00323 D101 -3.11106 0.00000 0.00002 0.00000 0.00003 -3.11103 D102 0.01921 0.00000 0.00003 -0.00000 0.00003 0.01924 D103 -0.00132 -0.00000 -0.00001 0.00001 -0.00001 -0.00132 D104 3.12896 -0.00000 -0.00001 0.00000 -0.00001 3.12895 D105 -0.02422 -0.00000 -0.00002 0.00000 -0.00002 -0.02424 D106 3.10850 -0.00000 -0.00003 -0.00000 -0.00003 3.10848 D107 -3.13343 0.00000 0.00001 0.00000 0.00001 -3.13342 D108 -0.00071 0.00000 0.00001 -0.00001 0.00000 -0.00070 D109 -3.14079 0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D110 0.00246 0.00000 0.00000 -0.00000 0.00000 0.00246 D111 0.01220 -0.00000 -0.00001 0.00000 -0.00000 0.01220 D112 -3.12774 -0.00000 -0.00000 0.00000 0.00000 -3.12773 D113 -3.14143 0.00000 0.00001 -0.00000 0.00001 -3.14142 D114 -0.00177 -0.00000 0.00000 -0.00000 0.00000 -0.00177 D115 -0.00149 0.00000 0.00001 -0.00000 0.00000 -0.00149 D116 3.13817 -0.00000 -0.00000 -0.00000 -0.00001 3.13816 D117 -0.00054 -0.00000 -0.00001 0.00000 -0.00000 -0.00055 D118 3.14124 -0.00000 -0.00001 -0.00000 -0.00001 3.14123 D119 -3.14016 0.00000 0.00000 0.00000 0.00001 -3.14015 D120 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D121 3.13450 -0.00000 -0.00000 -0.00001 -0.00001 3.13449 D122 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D123 -0.00727 -0.00000 -0.00000 -0.00000 -0.00000 -0.00727 D124 -3.14012 0.00000 -0.00000 0.00001 0.00001 -3.14011 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000461 0.000006 NO RMS Displacement 0.000092 0.000004 NO Predicted change in Energy=-9.300317D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003740 7.876459 6.631062 2 9 0 -2.037022 10.798951 2.859955 3 9 0 2.342069 9.517010 -0.057525 4 8 0 1.068428 8.394009 4.422436 5 7 0 1.132544 11.116129 5.112543 6 7 0 2.111669 10.809774 5.992467 7 7 0 2.806417 12.409974 4.556689 8 7 0 -0.505585 7.375493 6.475054 9 7 0 3.789903 4.382654 12.017843 10 6 0 3.088118 11.611690 5.619917 11 6 0 1.571721 12.064840 4.262940 12 6 0 -0.112512 10.386960 5.120445 13 6 0 -0.073890 9.166370 4.164595 14 6 0 -1.363312 8.304996 4.347129 15 6 0 -1.347240 7.085097 3.417969 16 6 0 -1.492529 7.846442 5.774484 17 6 0 -2.215682 7.206412 8.006599 18 6 0 -0.890194 7.013091 7.750658 19 6 0 3.003250 4.831857 11.298725 20 6 0 0.112402 6.461230 8.677413 21 6 0 -0.129348 6.399434 10.053023 22 6 0 0.812282 5.864670 10.914064 23 6 0 2.024247 5.386520 10.408619 24 6 0 2.280185 5.453578 9.037255 25 6 0 1.330353 5.987004 8.182925 26 6 0 0.038766 9.658093 2.727437 27 6 0 1.155000 9.346330 1.957285 28 6 0 1.257126 9.832091 0.665140 29 6 0 0.283180 10.631343 0.093046 30 6 0 -0.835653 10.950729 0.851993 31 6 0 -0.934586 10.461733 2.140517 32 1 0 4.037349 11.627574 6.135807 33 1 0 0.962399 12.462187 3.463842 34 1 0 0.964553 8.014189 5.312973 35 1 0 -2.224913 8.931462 4.106365 36 1 0 -2.763555 6.975338 8.907135 37 1 0 -1.054949 6.790335 10.460658 38 1 0 0.620336 5.822131 11.979951 39 1 0 3.222319 5.085655 8.647625 40 1 0 1.524185 6.036205 7.118617 41 1 0 1.941975 8.734629 2.376196 42 1 0 0.407216 10.991275 -0.920816 43 1 0 -1.632911 11.572124 0.462385 44 1 0 -0.928011 11.056609 4.845638 45 1 0 -0.261644 10.050336 6.145821 46 1 0 -0.449633 6.493827 3.603976 47 1 0 -2.225861 6.459155 3.588465 48 1 0 -1.344583 7.399016 2.372620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867931 0.000000 3 F 8.718159 5.415857 0.000000 4 O 4.661378 4.227164 4.790965 0.000000 5 N 5.469024 3.901398 5.545244 2.808967 0.000000 6 N 5.931235 5.198499 6.190858 3.064191 1.351594 7 N 7.655959 5.378959 5.465879 4.377968 2.187431 8 N 2.552662 5.209060 7.441090 2.779952 4.304912 9 N 9.347603 12.609078 13.201226 9.010416 10.004221 10 C 7.217001 5.877499 6.097345 3.983287 2.080211 11 C 6.639683 4.073558 5.074573 3.708604 1.347128 12 C 4.116282 2.997214 5.795960 2.419440 1.442885 13 C 4.041207 2.867280 4.877100 1.402824 2.481058 14 C 2.844468 2.980837 5.882160 2.434534 3.836356 15 C 3.700569 3.818363 5.621767 2.925348 5.026941 16 C 1.737350 4.184288 7.176857 2.947265 4.245002 17 C 1.721075 6.279029 9.546835 5.004197 5.905258 18 C 2.542828 6.290225 8.813902 4.101243 5.280724 19 C 8.193937 11.498843 12.302529 7.982218 9.014459 20 C 3.987576 7.568267 9.518842 4.770162 5.951225 21 C 4.706756 8.644953 10.865099 6.092332 6.946074 22 C 6.078932 9.865816 11.664287 6.971685 7.831861 23 C 6.763903 10.137586 11.256205 6.767050 7.853152 24 C 6.291262 9.239606 9.961442 5.604555 6.984621 25 C 4.976211 7.926415 9.021614 4.472533 5.981162 26 C 5.260167 2.372344 3.616783 2.351837 3.001824 27 C 6.426495 3.621316 2.344723 2.644122 3.617782 28 C 7.587602 4.074733 1.341127 4.027525 4.630730 29 C 7.819136 3.614860 2.345940 4.936182 5.113881 30 C 6.895606 2.344832 3.602873 4.786482 4.696109 31 C 5.579430 1.358924 4.057137 3.673513 3.678885 32 H 7.993315 6.950957 6.759129 4.712332 3.121944 33 H 6.840354 3.482465 4.793494 4.180935 2.135189 34 H 4.183740 4.773013 5.744412 0.973709 3.112945 35 H 2.844943 2.253077 6.207912 3.351843 4.130095 36 H 2.459719 7.191402 10.625095 6.067063 6.835545 37 H 4.432071 8.648939 11.384492 6.598532 7.218030 38 H 6.779735 10.724021 12.708947 7.995710 8.686200 39 H 7.114697 9.685016 9.807721 5.782445 7.295930 40 H 4.911858 7.314517 8.017603 3.610588 5.475706 41 H 6.580308 4.508644 2.587507 2.250824 3.716762 42 H 8.852546 4.506165 2.581160 5.977737 6.078084 43 H 7.320498 2.551361 4.504916 5.751491 5.429516 44 H 4.196397 2.288936 6.091371 3.354744 2.078622 45 H 3.532746 3.809109 6.748723 2.735428 2.036502 46 H 4.195043 4.648383 5.508160 2.566141 5.113192 47 H 3.445467 4.404568 6.596189 3.910436 5.940464 48 H 4.595116 3.503787 4.897234 3.318792 5.240254 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344789 6.324198 0.000000 9 N 8.968249 11.003360 7.624357 0.000000 10 C 1.317314 1.359068 5.620616 9.679098 0.000000 11 C 2.204087 1.315249 5.585573 11.138889 2.084752 12 C 2.426144 3.595908 3.325418 9.942567 3.463159 13 C 3.289158 4.355556 2.954965 9.974285 4.253921 14 C 4.588741 5.855032 2.475426 10.038937 5.689415 15 C 5.697834 6.848640 3.184098 10.375513 6.709025 16 C 4.671092 6.386689 1.298710 8.881523 5.931553 17 C 5.980544 8.012516 2.301880 7.754401 7.296096 18 C 5.149487 7.279610 1.380734 6.857943 6.443147 19 C 8.042808 10.145030 6.484582 1.156606 8.844331 20 C 5.487789 7.721764 2.463365 5.385441 6.688079 21 C 6.400107 8.657656 3.727749 4.825810 7.561226 22 C 7.096800 9.339903 4.870746 3.504416 8.138529 23 C 6.994407 9.175281 5.082224 2.591310 7.925670 24 C 6.163437 8.291190 4.244897 3.508566 7.088956 25 C 5.354219 7.522160 2.866251 4.830106 6.426184 26 C 4.035309 4.310325 4.421676 11.323116 4.634817 27 C 4.397679 4.343961 5.201151 11.523699 4.720559 28 C 5.483295 4.918326 6.549589 12.845045 5.573986 29 C 6.178866 5.427187 7.207824 13.912010 6.274955 30 C 5.927145 5.396188 6.671586 13.755420 6.210149 31 C 4.923243 4.860929 5.338270 12.523481 5.441578 32 H 2.097042 2.149641 6.231655 9.335333 1.080479 33 H 3.231909 2.144165 6.090716 12.101429 3.144946 34 H 3.097237 4.825697 1.979816 8.131786 4.188765 35 H 5.088357 6.133279 3.314787 10.929829 6.140257 36 H 6.853174 8.915506 3.342690 7.703657 8.157429 37 H 6.793238 9.019276 4.065618 5.629773 7.990196 38 H 7.934142 10.162846 5.829625 3.481334 8.947568 39 H 6.406945 8.399666 4.884741 3.489231 7.195426 40 H 4.939667 6.988028 2.515518 5.645363 5.981473 41 H 4.172822 4.360043 4.963712 10.738524 4.484735 42 H 7.122611 6.145887 8.282872 14.917284 7.096008 43 H 6.721969 6.096963 7.418541 14.650052 6.992125 44 H 3.258190 3.982592 4.047722 10.873865 4.127580 45 H 2.496573 4.184045 2.706047 9.111438 3.733002 46 H 5.558107 6.819847 3.003923 9.655251 6.540047 47 H 6.597066 7.853249 3.483018 10.561992 7.675532 48 H 6.056586 6.863720 4.187414 11.335419 6.923900 11 12 13 14 15 11 C 0.000000 12 C 2.527299 0.000000 13 C 3.334492 1.550799 0.000000 14 C 4.770528 2.548940 1.561375 0.000000 15 C 5.833709 3.914751 2.551582 1.533542 0.000000 16 C 5.428562 2.964194 2.519224 1.504763 2.480709 17 C 7.208587 4.782164 4.815569 3.914734 4.671663 18 C 6.614029 4.348080 4.261785 3.671085 4.357323 19 C 10.191545 8.873459 8.896775 8.913711 9.279556 20 C 7.281321 5.302260 5.264790 4.932399 5.493770 21 C 8.277411 6.342789 6.506351 6.140934 6.780659 22 C 9.124489 7.407588 7.565835 7.335736 7.895848 23 C 9.087030 7.585178 7.594557 7.532246 7.944890 24 C 8.185645 6.738297 6.562721 6.588090 6.884507 25 C 7.236341 5.551599 5.312932 5.228981 5.574954 26 C 3.240394 2.506117 1.523124 2.533792 3.003025 27 C 3.588872 3.563015 2.532741 3.624586 3.675320 28 C 4.245975 4.693989 3.802759 4.770299 4.680466 29 C 4.593830 5.048865 4.341792 5.120551 5.127304 30 C 4.321025 4.365828 3.838952 4.415235 4.667876 31 C 3.654614 3.092146 2.552577 3.115198 3.633709 32 H 3.127004 4.448756 5.181263 6.588326 7.550797 33 H 1.080609 2.864670 3.525246 4.844726 5.852319 34 H 4.228356 2.612886 1.929938 2.537002 3.130278 35 H 4.925140 2.758454 2.164595 1.092146 2.157142 36 H 8.140406 5.745104 5.875935 4.952003 5.670004 37 H 8.551696 6.507055 6.800619 6.305911 7.054912 38 H 9.971400 8.272095 8.529108 8.267977 8.875470 39 H 8.405889 7.187901 6.900347 7.063032 7.226889 40 H 6.670952 5.059697 4.591081 4.600673 4.800005 41 H 3.845413 3.805525 2.729192 3.872220 3.824289 42 H 5.420326 6.093615 5.424311 6.172691 6.096015 43 H 4.995664 5.041205 4.682366 5.083114 5.380567 44 H 2.757667 1.090408 2.183196 2.830084 4.241096 45 H 3.311298 1.089473 2.177591 2.737733 4.172810 46 H 5.962910 4.191635 2.756440 2.160420 1.090824 47 H 6.804429 4.716021 3.505983 2.174095 1.092175 48 H 5.817908 4.242210 2.819463 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432062 0.000000 18 C 2.227676 1.363744 0.000000 19 C 7.734144 6.611645 5.701356 0.000000 20 C 3.594664 2.534810 1.472624 4.228846 0.000000 21 C 4.717838 3.031808 2.501270 3.717827 1.398058 22 C 5.971168 4.407061 3.771529 2.452551 2.418331 23 C 6.316181 5.201798 4.266668 1.434707 2.794142 24 C 5.532164 4.934318 3.760148 2.454303 2.417464 25 C 4.150513 3.753986 2.484057 3.720371 1.397431 26 C 3.861534 6.242022 5.752543 10.273641 6.754818 27 C 4.881607 7.248100 6.571909 10.538453 7.387214 28 C 6.132602 8.535315 7.922266 11.879579 8.767531 29 C 6.571724 8.977683 8.550297 12.907364 9.545174 30 C 5.856535 8.192239 7.943522 12.700865 9.071472 31 C 4.511847 6.830025 6.585498 11.448791 7.735063 32 H 6.708731 7.883332 6.941317 8.596909 6.968219 33 H 5.715842 7.639372 7.176457 11.125304 7.994704 34 H 2.505671 4.245235 3.222513 7.079035 3.802275 35 H 2.120443 4.264705 4.329260 9.791347 5.697329 36 H 3.491107 1.079132 2.201896 6.600777 2.930564 37 H 4.823594 2.746420 2.724126 4.583336 2.156613 38 H 6.860747 5.074126 4.646182 2.668893 3.401941 39 H 6.173060 5.871999 4.629505 2.672215 3.400688 40 H 3.766193 4.018022 2.680113 4.594713 2.145605 41 H 4.912542 7.164008 6.314247 9.796400 6.944135 42 H 7.637150 10.045075 9.628275 13.928209 10.617637 43 H 6.489901 8.735802 8.628750 13.577608 9.831278 44 H 3.389190 5.145269 4.979017 9.790030 6.073094 45 H 2.551494 3.920289 3.492197 8.027731 4.408010 46 H 2.761939 4.796853 4.202225 8.596144 5.104576 47 H 2.690914 4.480893 4.406211 9.457262 5.600434 48 H 3.434350 5.704177 5.410980 10.255209 6.538552 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406328 1.397484 0.000000 24 C 2.780697 2.417881 1.396654 0.000000 25 C 2.407923 2.782532 2.407444 1.384415 0.000000 26 C 8.019435 9.055896 9.010496 7.906688 6.701301 27 C 8.710610 9.615784 9.373406 8.157544 7.076327 28 C 10.091471 10.999034 10.737176 9.503174 8.444355 29 C 10.829607 11.836196 11.702587 10.525975 9.386830 30 C 10.289418 11.394251 11.422283 10.340485 9.114423 31 C 8.930758 10.057815 10.142682 9.109410 7.852632 32 H 7.748509 8.151310 7.826893 7.044448 6.582898 33 H 9.020321 9.952666 9.971084 9.050972 8.020793 34 H 5.125635 6.001319 5.830369 4.707217 3.532692 35 H 6.794506 8.060678 8.386918 7.530289 6.158578 36 H 2.929808 4.248288 5.263255 5.269915 4.273333 37 H 1.084300 2.132834 3.384502 3.864726 3.394565 38 H 2.146708 1.083867 2.151698 3.398586 3.866357 39 H 3.864560 3.398807 2.151045 1.083879 2.146604 40 H 3.387749 3.865442 3.390614 2.142933 1.082932 41 H 8.287171 9.077889 8.702668 7.432993 6.453032 42 H 11.907899 12.903896 12.743005 11.547176 10.429430 43 H 10.999899 12.156956 12.270456 11.237318 9.979039 44 H 7.031644 8.173778 8.474226 7.697800 6.476001 45 H 5.349095 6.435002 6.719221 5.995954 4.816110 46 H 6.457685 7.444840 7.324574 6.168836 4.938825 47 H 6.796282 7.952868 8.107309 7.141774 5.829120 48 H 7.839934 8.942178 8.942955 7.832052 6.550474 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384208 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439837 2.785402 2.380334 1.389170 0.000000 31 C 1.392022 2.375724 2.716024 2.388275 1.381738 32 H 5.611106 5.565255 6.393872 7.183399 7.219623 33 H 3.042751 3.466321 3.851883 3.895587 3.512728 34 H 3.200703 3.615455 4.999271 5.878895 5.635987 35 H 2.748396 4.026719 4.977726 5.028603 4.074115 36 H 7.296496 8.323286 9.605071 10.016842 9.187266 37 H 8.320034 9.150100 10.514282 11.136934 10.472984 38 H 10.033038 10.637654 12.021240 12.827342 12.339119 39 H 8.129626 8.196817 9.492665 10.610090 10.565893 40 H 5.882772 6.142685 7.491824 8.486108 8.306140 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901651 3.398307 2.140400 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166306 1.083304 44 H 2.716115 3.950515 4.873482 4.922902 3.996115 45 H 3.453904 4.477314 5.691411 6.104956 5.400445 46 H 3.319553 3.663770 4.763799 5.475644 5.252275 47 H 4.012869 4.735689 5.661601 5.993362 5.440147 48 H 2.672635 3.195691 3.950218 4.277148 3.896918 31 32 33 34 35 31 C 0.000000 32 H 6.483954 0.000000 33 H 3.058031 4.158280 0.000000 34 H 4.434149 4.814112 4.817050 0.000000 35 H 2.805571 7.113619 4.799772 3.531287 0.000000 36 H 7.828614 8.693437 8.580075 5.281667 5.211905 37 H 9.094965 8.248315 9.230115 5.663468 6.806635 38 H 10.989001 8.918137 10.804233 7.026535 8.930663 39 H 9.408747 7.054800 9.294733 4.979329 8.067565 40 H 7.100164 6.208488 7.413922 2.736048 5.613547 41 H 3.363486 5.185981 4.004652 3.177900 4.516103 42 H 3.384170 7.961072 4.658008 6.930642 6.036844 43 H 2.129966 8.021387 4.066521 6.552398 4.538959 44 H 2.769765 5.161912 2.731054 3.613381 2.597061 45 H 4.082224 4.579205 3.808978 2.518549 3.043959 46 H 4.256896 7.273137 6.134720 2.689255 3.057135 47 H 4.447986 8.510541 6.798303 3.945986 2.525970 48 H 3.098742 7.810728 5.669976 3.788961 2.475731 36 37 38 39 40 36 H 0.000000 37 H 2.316677 0.000000 38 H 4.714107 2.460132 0.000000 39 H 6.282430 4.948539 4.291516 0.000000 40 H 4.739776 4.288342 4.949276 2.474888 0.000000 41 H 8.239557 8.838572 10.122326 7.367843 5.472349 42 H 11.080170 12.219811 13.899470 11.591213 9.509618 43 H 9.681044 11.097973 13.068813 11.517191 9.215155 44 H 6.043323 7.053060 8.983071 8.205647 6.031928 45 H 4.831152 5.465780 7.258972 6.560875 4.499863 46 H 5.805996 6.889732 8.470712 6.395668 4.056855 47 H 5.370644 6.979093 8.883899 7.560705 5.167562 48 H 6.700215 8.116079 9.932185 8.098390 5.710655 41 42 43 44 45 41 H 0.000000 42 H 4.279980 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441459 5.919382 4.469401 0.000000 45 H 4.560384 7.160314 6.041329 1.774009 0.000000 46 H 3.499775 6.437000 6.087597 4.752846 4.375508 47 H 4.900841 6.914248 6.022161 4.939786 4.826469 48 H 3.547582 5.178788 4.598582 4.434787 4.737014 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771028 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338055 0.0735402 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1356385710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0945319820 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000541 -0.000168 0.000303 Rot= 1.000000 0.000009 -0.000005 0.000014 Ang= 0.00 deg. B after Tr= -0.000035 0.000032 -0.000025 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000646 -0.000000779 -0.000000222 2 9 0.000000258 -0.000000286 -0.000000229 3 9 0.000000468 0.000000262 0.000000030 4 8 -0.000000903 0.000001086 -0.000000453 5 7 0.000001290 0.000000281 -0.000000447 6 7 -0.000000389 -0.000000265 0.000000062 7 7 0.000000918 -0.000000801 0.000000217 8 7 -0.000000255 0.000000311 -0.000000330 9 7 0.000000654 -0.000000323 0.000001353 10 6 -0.000000058 0.000001057 0.000000707 11 6 -0.000002081 0.000000978 0.000001170 12 6 0.000000224 -0.000000672 -0.000000165 13 6 0.000001476 -0.000000412 0.000000235 14 6 0.000000453 0.000000068 -0.000000586 15 6 0.000000336 -0.000000256 0.000000559 16 6 -0.000000682 -0.000000193 -0.000000265 17 6 -0.000000028 0.000000047 0.000000163 18 6 -0.000000493 -0.000000800 -0.000000041 19 6 -0.000000938 0.000000302 -0.000001917 20 6 -0.000000291 0.000000473 0.000000138 21 6 -0.000000683 -0.000000273 -0.000000145 22 6 -0.000000410 0.000000176 -0.000000165 23 6 0.000000445 0.000000033 0.000000485 24 6 0.000000380 -0.000000066 0.000000583 25 6 0.000000128 -0.000000111 -0.000000166 26 6 -0.000000389 -0.000000187 0.000000105 27 6 0.000000450 0.000000437 0.000000142 28 6 0.000000335 0.000000156 0.000000576 29 6 0.000000411 -0.000000068 -0.000000379 30 6 -0.000000108 0.000000345 0.000000410 31 6 -0.000000027 0.000000426 0.000000542 32 1 -0.000000529 0.000000269 0.000000201 33 1 -0.000000057 0.000000049 -0.000000276 34 1 -0.000000335 0.000000253 0.000000079 35 1 0.000000569 -0.000000693 -0.000000037 36 1 -0.000000311 -0.000000429 -0.000000362 37 1 -0.000000238 -0.000000283 -0.000000133 38 1 -0.000000396 -0.000000100 0.000000000 39 1 0.000000000 0.000000106 0.000000091 40 1 0.000000067 -0.000000045 -0.000000110 41 1 0.000000086 0.000000204 -0.000000018 42 1 0.000000304 0.000000146 0.000000009 43 1 0.000000199 -0.000000140 -0.000000079 44 1 -0.000000910 -0.000000222 -0.000000164 45 1 -0.000000349 0.000000289 -0.000000096 46 1 0.000000105 -0.000000013 -0.000000605 47 1 0.000000269 -0.000000227 -0.000000179 48 1 0.000000389 -0.000000110 -0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002081 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001869 RMS 0.000000286 Search for a local minimum. Step number 143 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 45 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 DE= -8.59D-10 DEPred=-9.30D-10 R= 9.24D-01 Trust test= 9.24D-01 RLast= 3.88D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00203 0.00279 0.00341 0.00406 0.00530 Eigenvalues --- 0.00665 0.00856 0.01090 0.01437 0.01528 Eigenvalues --- 0.01535 0.01684 0.01869 0.01903 0.01978 Eigenvalues --- 0.02028 0.02090 0.02134 0.02155 0.02189 Eigenvalues --- 0.02214 0.02218 0.02243 0.02276 0.02320 Eigenvalues --- 0.02343 0.02372 0.02459 0.02633 0.02765 Eigenvalues --- 0.02921 0.03754 0.04019 0.04177 0.04621 Eigenvalues --- 0.04880 0.04964 0.05076 0.05203 0.05502 Eigenvalues --- 0.05564 0.05944 0.06152 0.06667 0.06938 Eigenvalues --- 0.07472 0.08113 0.08750 0.09159 0.11942 Eigenvalues --- 0.12235 0.12868 0.13853 0.14697 0.14888 Eigenvalues --- 0.15114 0.15287 0.15575 0.15623 0.15649 Eigenvalues --- 0.15843 0.15944 0.16062 0.16086 0.16970 Eigenvalues --- 0.17953 0.18701 0.19705 0.20288 0.20473 Eigenvalues --- 0.20967 0.21462 0.22267 0.22306 0.22756 Eigenvalues --- 0.23070 0.23152 0.23406 0.23455 0.23982 Eigenvalues --- 0.24460 0.25005 0.25325 0.25945 0.27124 Eigenvalues --- 0.27661 0.28544 0.28798 0.30345 0.31618 Eigenvalues --- 0.32521 0.33041 0.33543 0.33662 0.34417 Eigenvalues --- 0.34568 0.34661 0.34892 0.35390 0.35499 Eigenvalues --- 0.35546 0.35607 0.35698 0.35946 0.36110 Eigenvalues --- 0.36453 0.36583 0.36935 0.37191 0.37575 Eigenvalues --- 0.38124 0.38417 0.39227 0.40434 0.41550 Eigenvalues --- 0.42409 0.43079 0.43806 0.44172 0.44851 Eigenvalues --- 0.45269 0.46171 0.46598 0.46870 0.47820 Eigenvalues --- 0.47871 0.48559 0.49025 0.50714 0.51599 Eigenvalues --- 0.52717 0.53088 0.53516 0.55463 0.57092 Eigenvalues --- 0.62376 0.63171 1.25570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-7.30116949D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84570 0.15430 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 -0.00000 0.00000 -0.00000 0.00000 3.25236 R3 2.56799 -0.00000 -0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 0.00000 -0.00000 0.00000 2.53436 R5 2.65095 -0.00000 -0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 0.00000 -0.00000 0.00000 0.00000 1.84004 R7 2.55414 0.00000 -0.00000 0.00000 0.00000 2.55414 R8 2.54570 -0.00000 -0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 0.00000 0.00000 0.00000 0.00000 2.72666 R10 2.48936 0.00000 -0.00000 0.00000 0.00000 2.48936 R11 2.56827 -0.00000 -0.00000 -0.00000 -0.00000 2.56827 R12 2.48546 0.00000 0.00000 0.00000 0.00000 2.48546 R13 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-0.00000 0.00000 -0.00038 D98 -3.13678 0.00000 -0.00000 0.00000 0.00000 -3.13678 D99 3.13962 -0.00000 0.00000 -0.00000 -0.00000 3.13962 D100 0.00323 -0.00000 -0.00000 0.00000 -0.00000 0.00323 D101 -3.11103 -0.00000 -0.00000 0.00000 -0.00000 -3.11103 D102 0.01924 0.00000 -0.00000 0.00001 0.00000 0.01924 D103 -0.00132 -0.00000 0.00000 -0.00001 -0.00000 -0.00132 D104 3.12895 -0.00000 0.00000 -0.00000 0.00000 3.12895 D105 -0.02424 -0.00000 0.00000 -0.00001 -0.00001 -0.02424 D106 3.10848 0.00000 0.00000 -0.00000 -0.00000 3.10847 D107 -3.13342 0.00000 -0.00000 0.00000 -0.00000 -3.13342 D108 -0.00070 0.00000 -0.00000 0.00000 0.00000 -0.00070 D109 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D110 0.00246 0.00000 -0.00000 0.00000 0.00000 0.00246 D111 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D112 -3.12773 -0.00000 -0.00000 -0.00000 -0.00000 -3.12774 D113 -3.14142 0.00000 -0.00000 0.00000 0.00000 -3.14142 D114 -0.00177 -0.00000 -0.00000 0.00000 0.00000 -0.00177 D115 -0.00149 0.00000 -0.00000 0.00000 0.00000 -0.00148 D116 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D117 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D118 3.14123 -0.00000 0.00000 -0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D120 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D121 3.13449 0.00000 0.00000 0.00000 0.00001 3.13450 D122 0.00165 0.00000 -0.00000 0.00000 0.00000 0.00165 D123 -0.00727 -0.00000 0.00000 0.00000 0.00000 -0.00727 D124 -3.14011 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.230139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003754 7.876416 6.631044 2 9 0 -2.037009 10.798973 2.859979 3 9 0 2.342052 9.517001 -0.057535 4 8 0 1.068428 8.393998 4.422432 5 7 0 1.132560 11.116119 5.112538 6 7 0 2.111698 10.809745 5.992441 7 7 0 2.806428 12.409965 4.556676 8 7 0 -0.505590 7.375497 6.475057 9 7 0 3.789906 4.382697 12.017862 10 6 0 3.088144 11.611664 5.619887 11 6 0 1.571723 12.064845 4.262946 12 6 0 -0.112499 10.386951 5.120450 13 6 0 -0.073886 9.166364 4.164597 14 6 0 -1.363311 8.304993 4.347128 15 6 0 -1.347246 7.085097 3.417964 16 6 0 -1.492535 7.846433 5.774481 17 6 0 -2.215698 7.206376 8.006586 18 6 0 -0.890205 7.013077 7.750655 19 6 0 3.003255 4.831891 11.298733 20 6 0 0.112394 6.461231 8.677414 21 6 0 -0.129365 6.399419 10.053023 22 6 0 0.812270 5.864669 10.914066 23 6 0 2.024249 5.386545 10.408628 24 6 0 2.280194 5.453617 9.037265 25 6 0 1.330358 5.987030 8.182932 26 6 0 0.038767 9.658094 2.727442 27 6 0 1.154993 9.346324 1.957282 28 6 0 1.257117 9.832091 0.665140 29 6 0 0.283176 10.631356 0.093056 30 6 0 -0.835648 10.950752 0.852012 31 6 0 -0.934579 10.461750 2.140534 32 1 0 4.037384 11.627535 6.135760 33 1 0 0.962392 12.462203 3.463860 34 1 0 0.964554 8.014186 5.312972 35 1 0 -2.224909 8.931462 4.106365 36 1 0 -2.763578 6.975286 8.907114 37 1 0 -1.054977 6.790298 10.460654 38 1 0 0.620316 5.822119 11.979952 39 1 0 3.222337 5.085711 8.647639 40 1 0 1.524195 6.036239 7.118626 41 1 0 1.941963 8.734611 2.376184 42 1 0 0.407209 10.991291 -0.920806 43 1 0 -1.632902 11.572157 0.462412 44 1 0 -0.928001 11.056601 4.845648 45 1 0 -0.261626 10.050330 6.145826 46 1 0 -0.449633 6.493831 3.603951 47 1 0 -2.225861 6.459149 3.588473 48 1 0 -1.344609 7.399020 2.372615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867943 0.000000 3 F 8.718156 5.415858 0.000000 4 O 4.661387 4.227162 4.790966 0.000000 5 N 5.469061 3.901380 5.545241 2.808968 0.000000 6 N 5.931280 5.198481 6.190836 3.064175 1.351594 7 N 7.655997 5.378937 5.465878 4.377974 2.187431 8 N 2.552660 5.209052 7.441093 2.779955 4.304910 9 N 9.347604 12.609059 13.201233 9.010413 10.004198 10 C 7.217045 5.877478 6.097326 3.983281 2.080211 11 C 6.639716 4.073536 5.074591 3.708620 1.347127 12 C 4.116314 2.997203 5.795960 2.419438 1.442886 13 C 4.041220 2.867280 4.877100 1.402822 2.481058 14 C 2.844470 2.980842 5.882153 2.434532 3.836359 15 C 3.700552 3.818376 5.621759 2.925348 5.026943 16 C 1.737349 4.184288 7.176856 2.947269 4.245014 17 C 1.721075 6.279032 9.546838 5.004207 5.905289 18 C 2.542827 6.290221 8.813906 4.101250 5.280738 19 C 8.193938 11.498822 12.302531 7.982211 9.014436 20 C 3.987575 7.568256 9.518847 4.770164 5.951224 21 C 4.706758 8.644944 10.865109 6.092340 6.946086 22 C 6.078934 9.865803 11.664295 6.971688 7.831861 23 C 6.763905 10.137568 11.256208 6.767046 7.853133 24 C 6.291261 9.239586 9.961441 5.604544 6.984590 25 C 4.976210 7.926398 9.021613 4.472523 5.981137 26 C 5.260174 2.372344 3.616784 2.351836 3.001817 27 C 6.426497 3.621316 2.344723 2.644122 3.617778 28 C 7.587602 4.074733 1.341128 4.027525 4.630723 29 C 7.819137 3.614861 2.345941 4.936182 5.113868 30 C 6.895610 2.344832 3.602873 4.786480 4.696090 31 C 5.579437 1.358923 4.057138 3.673512 3.678867 32 H 7.993361 6.950936 6.759098 4.712319 3.121944 33 H 6.840382 3.482444 4.793527 4.180957 2.135190 34 H 4.183750 4.773007 5.744414 0.973709 3.112940 35 H 2.844948 2.253083 6.207902 3.351840 4.130098 36 H 2.459718 7.191406 10.625098 6.067074 6.835583 37 H 4.432076 8.648938 11.384507 6.598547 7.218060 38 H 6.779737 10.724009 12.708958 7.995716 8.686208 39 H 7.114695 9.684993 9.807715 5.782426 7.295884 40 H 4.911854 7.314498 8.017598 3.610570 5.475669 41 H 6.580308 4.508644 2.587507 2.250825 3.716766 42 H 8.852545 4.506165 2.581160 5.977737 6.078072 43 H 7.320504 2.551362 4.504916 5.751490 5.429495 44 H 4.196423 2.288919 6.091372 3.354742 2.078625 45 H 3.532790 3.809100 6.748724 2.735428 2.036504 46 H 4.195041 4.648388 5.508134 2.566136 5.113190 47 H 3.445432 4.404593 6.596185 3.910430 5.940466 48 H 4.595094 3.503801 4.897238 3.318806 5.240264 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344787 6.324201 0.000000 9 N 8.968223 11.003343 7.624357 0.000000 10 C 1.317314 1.359068 5.620619 9.679076 0.000000 11 C 2.204088 1.315250 5.585576 11.138872 2.084753 12 C 2.426144 3.595909 3.325409 9.942542 3.463159 13 C 3.289147 4.355557 2.954962 9.974274 4.253915 14 C 4.588738 5.855034 2.475426 10.038935 5.689414 15 C 5.697826 6.848642 3.184106 10.375526 6.709021 16 C 4.671105 6.386702 1.298710 8.881523 5.931567 17 C 5.980585 8.012551 2.301880 7.754404 7.296138 18 C 5.149507 7.279628 1.380734 6.857944 6.443169 19 C 8.042783 10.145013 6.484580 1.156607 8.844310 20 C 5.487793 7.721770 2.463364 5.385442 6.688088 21 C 6.400129 8.657676 3.727749 4.825810 7.561253 22 C 7.096808 9.339912 4.870745 3.504415 8.138543 23 C 6.994387 9.175269 5.082223 2.591311 7.925656 24 C 6.163396 8.291163 4.244895 3.508569 7.088921 25 C 5.354187 7.522141 2.866249 4.830109 6.426159 26 C 4.035290 4.310318 4.421674 11.323108 4.634801 27 C 4.397657 4.343959 5.201153 11.523699 4.720541 28 C 5.483270 4.918318 6.549590 12.845046 5.573963 29 C 6.178840 5.427169 7.207823 13.912006 6.274928 30 C 5.927119 5.396161 6.671583 13.755410 6.210119 31 C 4.923219 4.860907 5.338266 12.523468 5.441553 32 H 2.097042 2.149641 6.231658 9.335311 1.080478 33 H 3.231910 2.144165 6.090720 12.101413 3.144947 34 H 3.097219 4.825698 1.979820 8.131782 4.188757 35 H 5.088358 6.133279 3.314783 10.929824 6.140257 36 H 6.853226 8.915549 3.342690 7.703663 8.157482 37 H 6.793284 9.019315 4.065620 5.629771 7.990246 38 H 7.934161 10.162865 5.829624 3.481332 8.947593 39 H 6.406883 8.399621 4.884738 3.489236 7.195369 40 H 4.939616 6.987996 2.515516 5.645366 5.981431 41 H 4.172805 4.360054 4.963715 10.738529 4.484727 42 H 7.122586 6.145869 8.282872 14.917281 7.095981 43 H 6.721943 6.096932 7.418537 14.650038 6.992094 44 H 3.258196 3.982595 4.047707 10.873835 4.127585 45 H 2.496579 4.184045 2.706038 9.111409 3.733006 46 H 5.558094 6.819843 3.003950 9.655282 6.540036 47 H 6.597057 7.853251 3.483015 10.561993 7.675526 48 H 6.056586 6.863730 4.187426 11.335441 6.923903 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334500 1.550799 0.000000 14 C 4.770534 2.548942 1.561376 0.000000 15 C 5.833718 3.914754 2.551584 1.533542 0.000000 16 C 5.428574 2.964202 2.519228 1.504764 2.480708 17 C 7.208615 4.782185 4.815578 3.914736 4.671656 18 C 6.614043 4.348084 4.261788 3.671086 4.357325 19 C 10.191527 8.873433 8.896761 8.913707 9.279565 20 C 7.281323 5.302250 5.264786 4.932398 5.493776 21 C 8.277424 6.342789 6.506352 6.140934 6.780663 22 C 9.124492 7.407579 7.565831 7.335735 7.895853 23 C 9.087017 7.585156 7.594546 7.532243 7.944900 24 C 8.185622 6.738265 6.562704 6.588085 6.884519 25 C 7.236324 5.551571 5.312917 5.228977 5.574965 26 C 3.240398 2.506113 1.523123 2.533789 3.003026 27 C 3.588886 3.563014 2.532739 3.624581 3.675315 28 C 4.245984 4.693986 3.802757 4.770294 4.680462 29 C 4.593826 5.048860 4.341790 5.120548 5.127304 30 C 4.321008 4.365819 3.838950 4.415235 4.667883 31 C 3.654599 3.092136 2.552576 3.115199 3.633718 32 H 3.127004 4.448756 5.181253 6.588322 7.550788 33 H 1.080609 2.864673 3.525260 4.844735 5.852334 34 H 4.228363 2.612877 1.929932 2.537002 3.130284 35 H 4.925142 2.758458 2.164594 1.092145 2.157139 36 H 8.140439 5.745129 5.875945 4.952004 5.669993 37 H 8.551724 6.507070 6.800629 6.305916 7.054914 38 H 9.971409 8.272091 8.529107 8.267977 8.875475 39 H 8.405853 7.187860 6.900324 7.063026 7.226903 40 H 6.670926 5.059662 4.591060 4.600667 4.800018 41 H 3.845440 3.805527 2.729191 3.872212 3.824278 42 H 5.420323 6.093611 5.424310 6.172687 6.096014 43 H 4.995640 5.041196 4.682365 5.083115 5.380576 44 H 2.757666 1.090408 2.183194 2.830081 4.241095 45 H 3.311296 1.089473 2.177593 2.737741 4.172818 46 H 5.962915 4.191636 2.756437 2.160423 1.090824 47 H 6.804439 4.716024 3.505985 2.174095 1.092176 48 H 5.817926 4.242219 2.819475 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734143 6.611648 5.701357 0.000000 20 C 3.594663 2.534811 1.472624 4.228847 0.000000 21 C 4.717839 3.031810 2.501270 3.717829 1.398058 22 C 5.971168 4.407064 3.771529 2.452554 2.418331 23 C 6.316180 5.201801 4.266669 1.434707 2.794143 24 C 5.532162 4.934320 3.760149 2.454302 2.417465 25 C 4.150511 3.753987 2.484057 3.720370 1.397432 26 C 3.861535 6.242027 5.752545 10.273630 6.754816 27 C 4.881607 7.248104 6.571914 10.538449 7.387216 28 C 6.132601 8.535318 7.922270 11.879575 8.767533 29 C 6.571723 8.977685 8.550298 12.907356 9.545173 30 C 5.856535 8.192241 7.943521 12.700852 9.071467 31 C 4.511848 6.830029 6.585497 11.448776 7.735057 32 H 6.708745 7.883379 6.941342 8.596888 6.968231 33 H 5.715853 7.639394 7.176469 11.125288 7.994706 34 H 2.505677 4.245246 3.222522 7.079029 3.802278 35 H 2.120441 4.264708 4.329259 9.791341 5.697326 36 H 3.491108 1.079132 2.201897 6.600785 2.930568 37 H 4.823598 2.746424 2.724128 4.583338 2.156614 38 H 6.860748 5.074129 4.646182 2.668897 3.401941 39 H 6.173057 5.872000 4.629505 2.672214 3.400689 40 H 3.766190 4.018021 2.680112 4.594711 2.145605 41 H 4.912541 7.164013 6.314253 9.796400 6.944140 42 H 7.637148 10.045076 9.628276 13.928202 10.617636 43 H 6.489900 8.735804 8.628749 13.577593 9.831271 44 H 3.389190 5.145282 4.979014 9.790000 6.073078 45 H 2.551508 3.920318 3.492204 8.027703 4.408000 46 H 2.761952 4.796864 4.202247 8.596171 5.104603 47 H 2.690902 4.480868 4.406197 9.457259 5.600425 48 H 3.434349 5.704168 5.410984 10.255226 6.538562 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407923 2.782532 2.407444 1.384415 0.000000 26 C 8.019437 9.055893 9.010488 7.906675 6.701291 27 C 8.710617 9.615787 9.373404 8.157537 7.076321 28 C 10.091477 10.999037 10.737175 9.503168 8.444350 29 C 10.829609 11.836195 11.702581 10.525966 9.386823 30 C 10.289415 11.394244 11.422273 10.340471 9.114412 31 C 8.930755 10.057808 10.142669 9.109395 7.852619 32 H 7.748543 8.151330 7.826881 7.044410 6.582871 33 H 9.020330 9.952666 9.971072 9.050952 8.020780 34 H 5.125642 6.001322 5.830365 4.707206 3.532682 35 H 6.794504 8.060674 8.386912 7.530282 6.158571 36 H 2.929814 4.248296 5.263262 5.269921 4.273336 37 H 1.084300 2.132834 3.384503 3.864728 3.394566 38 H 2.146707 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398807 2.151046 1.083880 2.146604 40 H 3.387749 3.865442 3.390614 2.142933 1.082932 41 H 8.287181 9.077896 8.702670 7.432989 6.453029 42 H 11.907902 12.903896 12.743001 11.547168 10.429424 43 H 10.999894 12.156947 12.270443 11.237303 9.979027 44 H 7.031637 8.173763 8.474199 7.697766 6.475971 45 H 5.349096 6.434992 6.719196 5.995919 4.816079 46 H 6.457710 7.444866 7.324602 6.168866 4.938854 47 H 6.796269 7.952859 8.107307 7.141776 5.829120 48 H 7.839941 8.942189 8.942972 7.832072 6.550492 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611085 5.565229 6.393840 7.183365 7.219589 33 H 3.042766 3.466349 3.851907 3.895595 3.512717 34 H 3.200701 3.615455 4.999272 5.878893 5.635984 35 H 2.748391 4.026711 4.977717 5.028596 4.074112 36 H 7.296502 8.323292 9.605075 10.016845 9.187269 37 H 8.320042 9.150113 10.514294 11.136942 10.472988 38 H 10.033038 10.637660 12.021246 12.827343 12.339115 39 H 8.129608 8.196804 9.492654 10.610077 10.565876 40 H 5.882757 6.142674 7.491816 8.486099 8.306127 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166306 1.083303 44 H 2.716111 3.950515 4.873481 4.922897 3.996105 45 H 3.453902 4.477314 5.691409 6.104952 5.400438 46 H 3.319543 3.663749 4.763778 5.475628 5.252268 47 H 4.012874 4.735688 5.661603 5.993373 5.440166 48 H 2.672648 3.195701 3.950226 4.277157 3.896932 31 32 33 34 35 31 C 0.000000 32 H 6.483926 0.000000 33 H 3.058023 4.158280 0.000000 34 H 4.434145 4.814100 4.817062 0.000000 35 H 2.805570 7.113618 4.799775 3.531284 0.000000 36 H 7.828619 8.693498 8.580101 5.281679 5.211907 37 H 9.094968 8.248375 9.230136 5.663482 6.806637 38 H 10.988995 8.918171 10.804238 7.026541 8.930660 39 H 9.408727 7.054735 9.294705 4.979312 8.067555 40 H 7.100149 6.208440 7.413903 2.736029 5.613538 41 H 3.363486 5.185963 4.004691 3.177903 4.516094 42 H 3.384171 7.961037 4.658016 6.930641 6.036836 43 H 2.129966 8.021352 4.066500 6.552395 4.538958 44 H 2.769752 5.161919 2.731052 3.613370 2.597060 45 H 4.082217 4.579210 3.808976 2.518541 3.043969 46 H 4.256894 7.273121 6.134730 2.689267 3.057134 47 H 4.448005 8.510529 6.798319 3.945983 2.525973 48 H 3.098758 7.810726 5.669999 3.788978 2.475721 36 37 38 39 40 36 H 0.000000 37 H 2.316685 0.000000 38 H 4.714114 2.460131 0.000000 39 H 6.282436 4.948540 4.291517 0.000000 40 H 4.739778 4.288343 4.949276 2.474887 0.000000 41 H 8.239562 8.838589 10.122338 7.367833 5.472339 42 H 11.080171 12.219818 13.899472 11.591201 9.509609 43 H 9.681046 11.097974 13.068805 11.517172 9.215142 44 H 6.043342 7.053067 8.983061 8.205605 6.031892 45 H 4.831187 5.465798 7.258968 6.560830 4.499825 46 H 5.806004 6.889754 8.470737 6.395697 4.056887 47 H 5.370612 6.979076 8.883887 7.560711 5.167568 48 H 6.700201 8.116083 9.932193 8.098414 5.710676 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532340 0.000000 44 H 4.441462 5.919378 4.469389 0.000000 45 H 4.560387 7.160310 6.041321 1.774007 0.000000 46 H 3.499748 6.436983 6.087593 4.752842 4.375518 47 H 4.900829 6.914258 6.022185 4.939786 4.826474 48 H 3.547587 5.178793 4.598594 4.434788 4.737026 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338054 0.0735403 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1358622687 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0947556692 Hartrees. 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-44707.chk" B after Tr= 0.000017 -0.000010 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000332 -0.000000202 2 9 -0.000000071 -0.000000109 -0.000000094 3 9 0.000000330 0.000000332 0.000000190 4 8 0.000000109 0.000000111 0.000000109 5 7 -0.000000152 -0.000000122 0.000000233 6 7 -0.000000252 0.000000248 0.000000046 7 7 -0.000000102 0.000000077 0.000000425 8 7 0.000000231 -0.000000113 -0.000000158 9 7 -0.000000095 0.000000056 0.000000126 10 6 -0.000000360 0.000000395 0.000000309 11 6 -0.000000253 0.000000154 0.000000238 12 6 -0.000000098 0.000000066 0.000000062 13 6 -0.000000011 0.000000061 -0.000000131 14 6 0.000000166 -0.000000232 -0.000000055 15 6 0.000000308 -0.000000067 -0.000000201 16 6 -0.000000055 -0.000000136 -0.000000212 17 6 -0.000000148 -0.000000233 -0.000000225 18 6 -0.000000145 -0.000000147 -0.000000171 19 6 -0.000000412 0.000000191 -0.000000026 20 6 0.000000015 -0.000000160 -0.000000028 21 6 -0.000000204 -0.000000256 -0.000000027 22 6 -0.000000003 -0.000000184 -0.000000097 23 6 -0.000000094 0.000000043 0.000000016 24 6 -0.000000077 0.000000055 0.000000287 25 6 0.000000089 0.000000025 0.000000074 26 6 0.000000178 0.000000028 -0.000000011 27 6 0.000000207 0.000000212 0.000000096 28 6 0.000000279 0.000000164 0.000000138 29 6 0.000000279 0.000000178 0.000000049 30 6 0.000000155 0.000000066 -0.000000073 31 6 0.000000144 -0.000000119 -0.000000085 32 1 -0.000000364 0.000000303 0.000000364 33 1 -0.000000205 0.000000131 0.000000092 34 1 0.000000087 -0.000000014 0.000000080 35 1 0.000000034 -0.000000138 -0.000000194 36 1 -0.000000139 -0.000000389 -0.000000279 37 1 -0.000000272 -0.000000183 -0.000000192 38 1 -0.000000282 -0.000000120 -0.000000117 39 1 -0.000000026 0.000000143 0.000000126 40 1 0.000000050 0.000000020 -0.000000030 41 1 0.000000221 0.000000264 0.000000118 42 1 0.000000297 0.000000197 0.000000060 43 1 0.000000081 -0.000000026 -0.000000093 44 1 -0.000000189 -0.000000091 -0.000000002 45 1 -0.000000203 -0.000000089 0.000000031 46 1 0.000000297 -0.000000037 -0.000000124 47 1 0.000000322 -0.000000154 -0.000000267 48 1 0.000000353 -0.000000067 -0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000425 RMS 0.000000184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000060 Search for a local minimum. Step number 144 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 46 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 DE= -1.00D-11 DEPred=-7.23D-11 R= 1.38D-01 Trust test= 1.38D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00000 0.00144 0.00224 0.00297 0.00552 Eigenvalues --- 0.00598 0.00877 0.01022 0.01341 0.01509 Eigenvalues --- 0.01605 0.01635 0.01753 0.01851 0.01967 Eigenvalues --- 0.01994 0.02063 0.02113 0.02156 0.02174 Eigenvalues --- 0.02193 0.02221 0.02227 0.02260 0.02318 Eigenvalues --- 0.02370 0.02385 0.02441 0.02613 0.02674 Eigenvalues --- 0.02840 0.03538 0.03752 0.03919 0.04330 Eigenvalues --- 0.04528 0.04802 0.04949 0.05251 0.05445 Eigenvalues --- 0.05603 0.05708 0.05844 0.06466 0.07445 Eigenvalues --- 0.07904 0.08229 0.08742 0.09224 0.10925 Eigenvalues --- 0.12294 0.12456 0.13663 0.14000 0.14757 Eigenvalues --- 0.15045 0.15296 0.15574 0.15712 0.15791 Eigenvalues --- 0.15809 0.15899 0.15965 0.16106 0.16826 Eigenvalues --- 0.17996 0.18062 0.19881 0.20185 0.20393 Eigenvalues --- 0.20878 0.21588 0.22004 0.22195 0.22432 Eigenvalues --- 0.22656 0.23092 0.23411 0.23615 0.24142 Eigenvalues --- 0.24528 0.24995 0.25228 0.26037 0.26604 Eigenvalues --- 0.27577 0.28087 0.29073 0.29294 0.31081 Eigenvalues --- 0.31350 0.32262 0.33297 0.33582 0.34157 Eigenvalues --- 0.34344 0.34628 0.34818 0.35078 0.35496 Eigenvalues --- 0.35524 0.35566 0.35617 0.35744 0.35952 Eigenvalues --- 0.35970 0.36412 0.37020 0.37162 0.37276 Eigenvalues --- 0.37835 0.38076 0.38609 0.39552 0.39844 Eigenvalues --- 0.41597 0.42937 0.43508 0.44318 0.44450 Eigenvalues --- 0.45365 0.46033 0.46518 0.46891 0.47607 Eigenvalues --- 0.48043 0.48529 0.49292 0.50178 0.51714 Eigenvalues --- 0.53098 0.53244 0.54145 0.56396 0.58968 Eigenvalues --- 0.62490 0.62715 1.27181 Eigenvalue 1 is 1.72D-06 Eigenvector: D76 D75 D74 D73 D18 1 -0.39550 -0.39314 -0.38465 -0.38230 -0.18731 D19 D32 D13 D30 D31 1 -0.18105 -0.16022 0.15382 -0.15351 -0.14835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-4.63137470D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.57005. Iteration 1 RMS(Cart)= 0.00055857 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 -0.00003 -0.00003 3.28309 R2 3.25236 -0.00000 -0.00000 0.00000 0.00000 3.25236 R3 2.56799 0.00000 0.00000 0.00001 0.00001 2.56800 R4 2.53436 -0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 0.00000 0.00000 -0.00001 -0.00000 2.65094 R6 1.84004 0.00000 -0.00000 0.00001 0.00001 1.84005 R7 2.55414 -0.00000 -0.00000 0.00000 0.00000 2.55415 R8 2.54570 0.00000 0.00000 0.00000 0.00000 2.54571 R9 2.72666 -0.00000 -0.00000 -0.00005 -0.00005 2.72661 R10 2.48936 -0.00000 -0.00000 -0.00002 -0.00002 2.48935 R11 2.56827 -0.00000 0.00000 0.00005 0.00005 2.56831 R12 2.48546 0.00000 -0.00000 0.00002 0.00002 2.48548 R13 2.45421 0.00000 0.00000 0.00002 0.00002 2.45422 R14 2.60921 0.00000 -0.00000 -0.00002 -0.00003 2.60918 R15 2.18567 0.00000 -0.00000 -0.00001 -0.00001 2.18566 R16 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 0.00000 -0.00000 0.00002 0.00002 2.04207 R18 2.93059 0.00000 0.00000 -0.00001 -0.00001 2.93058 R19 2.06057 0.00000 -0.00000 0.00001 0.00001 2.06058 R20 2.05881 0.00000 0.00000 -0.00003 -0.00003 2.05877 R21 2.95057 0.00000 -0.00000 -0.00002 -0.00002 2.95055 R22 2.87829 0.00000 0.00000 -0.00003 -0.00003 2.87826 R23 2.89797 0.00000 -0.00000 -0.00002 -0.00002 2.89795 R24 2.84359 -0.00000 -0.00000 -0.00002 -0.00002 2.84358 R25 2.06386 0.00000 0.00000 -0.00003 -0.00003 2.06383 R26 2.06136 -0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 0.00002 0.00002 2.06393 R28 2.06258 0.00000 -0.00000 0.00002 0.00002 2.06260 R29 2.57710 0.00000 0.00000 -0.00003 -0.00003 2.57707 R30 2.03926 0.00000 0.00000 -0.00001 -0.00001 2.03925 R31 2.78286 0.00000 0.00000 -0.00003 -0.00003 2.78283 R32 2.71120 -0.00000 0.00000 0.00003 0.00003 2.71123 R33 2.64195 -0.00000 0.00000 -0.00001 -0.00001 2.64193 R34 2.64076 -0.00000 -0.00000 0.00003 0.00003 2.64079 R35 2.61441 -0.00000 -0.00000 0.00001 0.00001 2.61442 R36 2.04903 0.00000 0.00000 -0.00001 -0.00001 2.04902 R37 2.64086 -0.00000 -0.00000 0.00004 0.00003 2.64090 R38 2.04821 -0.00000 -0.00000 0.00000 0.00000 2.04822 R39 2.63929 -0.00000 0.00000 0.00005 0.00005 2.63934 R40 2.61617 -0.00000 -0.00000 0.00002 0.00002 2.61619 R41 2.04824 -0.00000 -0.00000 0.00002 0.00002 2.04825 R42 2.04644 0.00000 -0.00000 0.00001 0.00001 2.04646 R43 2.62958 -0.00000 0.00000 0.00001 0.00001 2.62959 R44 2.63054 0.00000 0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 -0.00000 0.00000 -0.00001 -0.00001 2.61576 R46 2.04317 -0.00000 0.00000 -0.00001 -0.00001 2.04316 R47 2.61484 0.00000 -0.00000 -0.00001 -0.00001 2.61483 R48 2.62515 0.00000 -0.00000 -0.00001 -0.00001 2.62514 R49 2.04654 0.00000 0.00000 -0.00001 -0.00001 2.04653 R50 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04715 0.00000 0.00000 -0.00000 -0.00000 2.04714 A1 1.55983 0.00000 -0.00000 0.00000 0.00000 1.55984 A2 1.87129 0.00000 0.00000 0.00001 0.00002 1.87131 A3 1.91139 -0.00000 -0.00000 0.00003 0.00003 1.91142 A4 2.10248 0.00000 0.00000 -0.00007 -0.00007 2.10242 A5 2.26616 0.00000 -0.00000 0.00001 0.00001 2.26617 A6 1.78736 0.00000 0.00000 -0.00001 -0.00001 1.78735 A7 1.78766 0.00000 -0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 -0.00000 -0.00000 -0.00001 -0.00001 1.96259 A9 2.00995 0.00000 0.00000 0.00001 0.00001 2.00996 A10 2.12365 -0.00000 -0.00000 0.00001 0.00001 2.12366 A11 2.14956 -0.00000 -0.00000 -0.00002 -0.00002 2.14955 A12 1.92835 -0.00000 0.00000 -0.00002 -0.00002 1.92834 A13 2.14303 0.00000 -0.00000 0.00002 0.00002 2.14305 A14 2.21180 0.00000 0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 0.00000 0.00000 -0.00005 -0.00005 1.95286 A16 1.91093 -0.00000 -0.00000 0.00012 0.00012 1.91105 A17 1.85398 -0.00000 -0.00000 -0.00006 -0.00006 1.85392 A18 1.92479 -0.00000 0.00000 0.00005 0.00005 1.92484 A19 1.91805 0.00000 -0.00000 -0.00002 -0.00002 1.91803 A20 1.90135 0.00000 0.00000 -0.00004 -0.00004 1.90132 A21 1.91807 0.00000 -0.00000 0.00002 0.00002 1.91809 A22 1.92542 0.00000 0.00000 -0.00003 -0.00003 1.92539 A23 1.86601 -0.00000 -0.00000 0.00002 0.00002 1.86603 A24 1.91940 -0.00000 -0.00000 0.00006 0.00006 1.91946 A25 1.90637 0.00000 0.00000 -0.00004 -0.00003 1.90634 A26 1.92782 0.00000 0.00000 -0.00003 -0.00003 1.92779 A27 1.93838 0.00000 -0.00000 -0.00005 -0.00005 1.93833 A28 1.92829 -0.00000 -0.00000 0.00004 0.00003 1.92832 A29 1.88523 -0.00000 -0.00000 0.00011 0.00011 1.88534 A30 1.91050 0.00000 0.00000 0.00000 0.00000 1.91051 A31 1.90815 -0.00000 0.00000 -0.00006 -0.00006 1.90809 A32 1.89248 0.00000 0.00000 -0.00004 -0.00003 1.89244 A33 1.91398 0.00000 -0.00000 0.00000 -0.00000 1.91398 A34 1.93145 -0.00000 0.00000 0.00003 0.00003 1.93148 A35 1.93000 0.00000 0.00000 -0.00004 -0.00004 1.92996 A36 1.90149 -0.00000 0.00000 0.00002 0.00002 1.90151 A37 1.89358 -0.00000 0.00000 -0.00002 -0.00001 1.89356 A38 1.89263 -0.00000 0.00000 0.00000 0.00000 1.89263 A39 1.98376 0.00000 0.00000 -0.00000 -0.00000 1.98376 A40 2.13780 0.00000 -0.00000 0.00002 0.00002 2.13781 A41 2.16148 -0.00000 0.00000 -0.00002 -0.00001 2.16147 A42 1.92862 -0.00000 0.00000 -0.00001 -0.00001 1.92861 A43 2.11514 0.00000 0.00000 0.00006 0.00006 2.11519 A44 2.23918 -0.00000 -0.00000 -0.00005 -0.00005 2.23913 A45 1.98987 0.00000 0.00000 0.00002 0.00002 1.98989 A46 2.08302 -0.00000 0.00000 0.00001 0.00001 2.08303 A47 2.21023 -0.00000 -0.00000 -0.00003 -0.00003 2.21020 A48 2.11537 0.00000 -0.00000 -0.00002 -0.00002 2.11535 A49 2.09193 -0.00000 0.00000 -0.00002 -0.00002 2.09191 A50 2.07588 0.00000 0.00000 0.00004 0.00004 2.07592 A51 2.10804 -0.00000 0.00000 -0.00002 -0.00002 2.10802 A52 2.09622 -0.00000 -0.00000 -0.00002 -0.00003 2.09620 A53 2.07874 0.00000 0.00000 0.00004 0.00004 2.07878 A54 2.09142 0.00000 -0.00000 -0.00000 -0.00000 2.09142 A55 2.10213 -0.00000 0.00000 0.00000 0.00000 2.10213 A56 2.08959 0.00000 -0.00000 -0.00000 -0.00000 2.08959 A57 2.09402 0.00000 -0.00000 0.00001 0.00001 2.09402 A58 2.09751 -0.00000 0.00000 -0.00002 -0.00002 2.09749 A59 2.09166 0.00000 0.00000 0.00001 0.00001 2.09167 A60 2.09290 0.00000 0.00000 -0.00002 -0.00002 2.09288 A61 2.08973 0.00000 -0.00000 -0.00001 -0.00001 2.08972 A62 2.10055 -0.00000 0.00000 0.00003 0.00003 2.10058 A63 2.10640 -0.00000 -0.00000 -0.00002 -0.00002 2.10638 A64 2.08099 -0.00000 -0.00000 -0.00001 -0.00001 2.08099 A65 2.09578 0.00000 0.00000 0.00002 0.00003 2.09580 A66 2.10508 0.00000 0.00000 0.00001 0.00001 2.10509 A67 2.13234 0.00000 0.00000 -0.00001 -0.00001 2.13233 A68 2.04530 -0.00000 -0.00000 -0.00001 -0.00001 2.04529 A69 2.09118 0.00000 -0.00000 -0.00000 -0.00000 2.09118 A70 2.09001 0.00000 -0.00000 0.00001 0.00001 2.09002 A71 2.10194 -0.00000 0.00000 -0.00001 -0.00001 2.10193 A72 2.07174 -0.00000 -0.00000 -0.00001 -0.00001 2.07173 A73 2.07411 -0.00000 0.00000 0.00000 0.00000 2.07411 A74 2.13734 0.00000 0.00000 0.00001 0.00001 2.13735 A75 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 A76 2.09257 0.00000 -0.00000 -0.00001 -0.00001 2.09256 A77 2.12621 0.00000 -0.00000 0.00000 0.00000 2.12621 A78 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A79 2.12719 0.00000 0.00000 0.00000 0.00000 2.12719 A80 2.07795 0.00000 -0.00000 -0.00000 -0.00000 2.07795 A81 2.07980 0.00000 -0.00000 -0.00000 -0.00001 2.07979 A82 2.05327 -0.00000 -0.00000 0.00000 0.00000 2.05327 A83 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A84 3.13950 0.00000 0.00001 -0.00002 -0.00001 3.13949 A85 3.14453 0.00000 0.00000 -0.00006 -0.00005 3.14448 D1 -0.00088 0.00000 -0.00000 -0.00006 -0.00006 -0.00094 D2 3.12333 0.00000 0.00000 -0.00008 -0.00008 3.12325 D3 0.00786 -0.00000 0.00000 0.00005 0.00005 0.00791 D4 -3.11158 0.00000 -0.00000 0.00001 0.00001 -3.11157 D5 1.15827 -0.00000 0.00001 0.00013 0.00013 1.15840 D6 -0.96101 0.00000 0.00001 0.00006 0.00007 -0.96095 D7 -3.05788 0.00000 0.00001 0.00010 0.00011 -3.05776 D8 0.00897 0.00000 0.00000 0.00004 0.00005 0.00902 D9 3.07335 0.00000 0.00000 -0.00031 -0.00031 3.07303 D10 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-0.76855 -0.00000 -0.00001 0.00003 0.00002 -0.76853 D65 -1.75106 -0.00000 -0.00002 0.00001 -0.00000 -1.75107 D66 1.37136 -0.00000 -0.00001 -0.00001 -0.00002 1.37133 D67 0.32931 -0.00000 -0.00001 -0.00008 -0.00009 0.32922 D68 -2.83146 -0.00000 -0.00001 -0.00010 -0.00011 -2.83157 D69 -0.01316 0.00000 -0.00000 -0.00003 -0.00003 -0.01319 D70 3.14045 0.00000 0.00000 -0.00001 -0.00001 3.14045 D71 3.10428 -0.00000 0.00000 0.00001 0.00001 3.10429 D72 -0.02529 0.00000 0.00000 0.00003 0.00004 -0.02526 D73 2.85371 -0.00000 0.00000 -0.00091 -0.00091 2.85280 D74 -0.28884 -0.00000 0.00000 -0.00092 -0.00092 -0.28976 D75 -0.30048 -0.00000 -0.00000 -0.00093 -0.00094 -0.30142 D76 2.84015 -0.00000 -0.00000 -0.00094 -0.00094 2.83921 D77 3.12811 -0.00000 -0.00000 -0.00018 -0.00018 3.12793 D78 -0.03432 -0.00000 -0.00000 -0.00009 -0.00009 -0.03441 D79 -0.01253 0.00000 -0.00000 -0.00017 -0.00018 -0.01270 D80 3.10822 -0.00000 -0.00000 -0.00008 -0.00008 3.10814 D81 -3.13129 0.00000 -0.00000 0.00008 0.00008 -3.13121 D82 0.00514 -0.00000 0.00000 0.00024 0.00024 0.00539 D83 0.00936 0.00000 0.00000 0.00007 0.00007 0.00943 D84 -3.13739 -0.00000 0.00000 0.00023 0.00023 -3.13716 D85 0.00666 -0.00000 0.00000 0.00013 0.00014 0.00680 D86 3.13845 -0.00000 0.00000 0.00011 0.00011 3.13856 D87 -3.11430 -0.00000 0.00000 0.00004 0.00004 -3.11425 D88 0.01749 0.00000 0.00000 0.00001 0.00001 0.01751 D89 3.14112 0.00000 -0.00000 0.00001 0.00001 3.14112 D90 0.00250 0.00000 -0.00000 0.00001 0.00001 0.00252 D91 0.00925 0.00000 -0.00000 0.00004 0.00004 0.00929 D92 -3.12936 0.00000 0.00000 0.00004 0.00004 -3.12932 D93 3.13895 -0.00000 0.00000 -0.00011 -0.00011 3.13884 D94 -0.00106 -0.00000 0.00000 -0.00010 -0.00010 -0.00116 D95 -0.00562 0.00000 -0.00000 -0.00012 -0.00012 -0.00574 D96 3.13755 0.00000 -0.00000 -0.00011 -0.00011 3.13744 D97 -0.00038 -0.00000 -0.00000 0.00008 0.00008 -0.00031 D98 -3.13678 0.00000 -0.00000 -0.00009 -0.00009 -3.13687 D99 3.13962 -0.00000 0.00000 0.00007 0.00007 3.13969 D100 0.00323 0.00000 0.00000 -0.00010 -0.00010 0.00313 D101 -3.11103 -0.00000 0.00000 0.00013 0.00013 -3.11090 D102 0.01924 -0.00000 -0.00000 0.00010 0.00010 0.01934 D103 -0.00132 0.00000 0.00000 0.00004 0.00005 -0.00128 D104 3.12895 -0.00000 -0.00000 0.00002 0.00002 3.12897 D105 -0.02424 -0.00000 0.00000 -0.00013 -0.00012 -0.02437 D106 3.10847 0.00000 0.00000 -0.00011 -0.00011 3.10836 D107 -3.13342 -0.00000 0.00000 -0.00004 -0.00004 -3.13346 D108 -0.00070 -0.00000 -0.00000 -0.00002 -0.00003 -0.00072 D109 -3.14079 -0.00000 -0.00000 -0.00003 -0.00004 -3.14082 D110 0.00246 0.00000 -0.00000 -0.00005 -0.00005 0.00241 D111 0.01220 0.00000 0.00000 -0.00001 -0.00001 0.01219 D112 -3.12774 0.00000 0.00000 -0.00002 -0.00002 -3.12776 D113 -3.14142 -0.00000 -0.00000 0.00002 0.00002 -3.14140 D114 -0.00177 0.00000 -0.00000 -0.00003 -0.00003 -0.00180 D115 -0.00148 -0.00000 -0.00000 0.00003 0.00003 -0.00145 D116 3.13816 0.00000 -0.00000 -0.00001 -0.00001 3.13815 D117 -0.00055 0.00000 0.00000 -0.00001 -0.00001 -0.00056 D118 3.14123 0.00000 -0.00000 -0.00005 -0.00005 3.14118 D119 -3.14016 0.00000 0.00000 0.00003 0.00004 -3.14012 D120 0.00162 0.00000 -0.00000 -0.00000 -0.00000 0.00162 D121 3.13450 0.00000 -0.00000 0.00002 0.00002 3.13452 D122 0.00165 -0.00000 -0.00000 0.00001 0.00001 0.00166 D123 -0.00727 -0.00000 -0.00000 0.00006 0.00006 -0.00721 D124 -3.14012 -0.00000 0.00000 0.00004 0.00004 -3.14007 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.003207 0.000006 NO RMS Displacement 0.000559 0.000004 NO Predicted change in Energy=-2.491203D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003734 7.875979 6.630808 2 9 0 -2.037397 10.798707 2.859990 3 9 0 2.341928 9.517801 -0.057587 4 8 0 1.068472 8.394238 4.422320 5 7 0 1.132429 11.116030 5.112731 6 7 0 2.111271 10.809428 5.992887 7 7 0 2.806887 12.409145 4.556965 8 7 0 -0.505462 7.375575 6.475011 9 7 0 3.789728 4.382784 12.018102 10 6 0 3.088089 11.610903 5.620386 11 6 0 1.572122 12.064397 4.263009 12 6 0 -0.112713 10.387050 5.120335 13 6 0 -0.073947 9.166453 4.164511 14 6 0 -1.363213 8.304860 4.347013 15 6 0 -1.346805 7.084957 3.417883 16 6 0 -1.492461 7.846308 5.774358 17 6 0 -2.215659 7.206016 8.006378 18 6 0 -0.890116 7.013032 7.750547 19 6 0 3.003146 4.831978 11.298906 20 6 0 0.112485 6.461351 8.677379 21 6 0 -0.128999 6.400444 10.053069 22 6 0 0.812548 5.865640 10.914186 23 6 0 2.024221 5.386704 10.408730 24 6 0 2.279962 5.453034 9.037265 25 6 0 1.330153 5.986397 8.182853 26 6 0 0.038585 9.658215 2.727371 27 6 0 1.154865 9.346689 1.957177 28 6 0 1.256925 9.832623 0.665098 29 6 0 0.282855 10.631771 0.093082 30 6 0 -0.836026 10.950906 0.852054 31 6 0 -0.934889 10.461759 2.140527 32 1 0 4.037222 11.626545 6.136465 33 1 0 0.963107 12.461831 3.463709 34 1 0 0.964632 8.014317 5.312821 35 1 0 -2.224973 8.931052 4.106171 36 1 0 -2.763511 6.974758 8.906873 37 1 0 -1.054343 6.791995 10.460653 38 1 0 0.620790 5.823691 11.980132 39 1 0 3.221910 5.084588 8.647656 40 1 0 1.523821 6.035127 7.118487 41 1 0 1.941931 8.735061 2.376004 42 1 0 0.406860 10.991850 -0.920727 43 1 0 -1.633363 11.572244 0.462522 44 1 0 -0.928150 11.056741 4.845424 45 1 0 -0.262046 10.050427 6.145663 46 1 0 -0.449109 6.493857 3.604003 47 1 0 -2.225348 6.458851 3.588234 48 1 0 -1.344042 7.398900 2.372531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867774 0.000000 3 F 8.718160 5.415852 0.000000 4 O 4.661425 4.227146 4.790996 0.000000 5 N 5.469034 3.901709 5.545215 2.808720 0.000000 6 N 5.930881 5.198712 6.191102 3.063863 1.351596 7 N 7.655961 5.379621 5.465359 4.377179 2.187426 8 N 2.552654 5.208938 7.441209 2.780015 4.304590 9 N 9.347539 12.609143 13.201772 9.010711 10.004098 10 C 7.216711 5.877930 6.097312 3.982606 2.080197 11 C 6.639863 4.074195 5.073983 3.707979 1.347130 12 C 4.116432 2.997171 5.795837 2.419447 1.442861 13 C 4.041238 2.867257 4.877090 1.402819 2.480991 14 C 2.844463 2.980778 5.882159 2.434492 3.836304 15 C 3.700543 3.818390 5.621776 2.925179 5.026794 16 C 1.737336 4.184156 7.176907 2.947305 4.244865 17 C 1.721077 6.278895 9.546910 5.004285 5.905176 18 C 2.542809 6.290083 8.814019 4.101329 5.280470 19 C 8.193882 11.498880 12.303011 7.982487 9.014303 20 C 3.987536 7.568135 9.519030 4.770271 5.950885 21 C 4.706717 8.644484 10.865025 6.092166 6.945135 22 C 6.078882 9.865466 11.664351 6.971630 7.831079 23 C 6.763839 10.137553 11.256584 6.767261 7.852902 24 C 6.291196 9.239835 9.962053 5.605008 6.984864 25 C 4.976137 7.926638 9.022159 4.473006 5.981461 26 C 5.260123 2.372343 3.616779 2.351841 3.001943 27 C 6.426489 3.621320 2.344711 2.644155 3.617816 28 C 7.587581 4.074730 1.341125 4.027553 4.630774 29 C 7.819074 3.614860 2.345934 4.936197 5.114015 30 C 6.895515 2.344837 3.602864 4.786487 4.696323 31 C 5.579338 1.358927 4.057128 3.673510 3.679113 32 H 7.992883 6.951374 6.759223 4.711643 3.121935 33 H 6.840788 3.483315 4.792492 4.180353 2.135211 34 H 4.183798 4.772986 5.744449 0.973712 3.112686 35 H 2.844897 2.253062 6.207877 3.351850 4.130307 36 H 2.459752 7.191289 10.625164 6.067144 6.835496 37 H 4.432026 8.648133 11.384113 6.598105 7.216614 38 H 6.779699 10.723513 12.708872 7.995539 8.685149 39 H 7.114646 9.685482 9.808619 5.783126 7.296569 40 H 4.911753 7.314968 8.018376 3.611380 5.476478 41 H 6.580349 4.508650 2.587478 2.250889 3.716716 42 H 8.852485 4.506164 2.581146 5.977747 6.078197 43 H 7.320386 2.551363 4.504906 5.751489 5.429749 44 H 4.196772 2.288877 6.091080 3.354764 2.078691 45 H 3.532767 3.808864 6.748680 2.735535 2.036423 46 H 4.194988 4.648435 5.508300 2.565959 5.112925 47 H 3.445490 4.404545 6.596149 3.910329 5.940377 48 H 4.595118 3.503861 4.897100 3.318517 5.240101 6 7 8 9 10 6 N 0.000000 7 N 2.259391 0.000000 8 N 4.344086 6.323558 0.000000 9 N 8.967842 11.002592 7.624389 0.000000 10 C 1.317305 1.359092 5.619786 9.678263 0.000000 11 C 2.204111 1.315258 5.585191 11.138511 2.084775 12 C 2.426078 3.595875 3.325414 9.942809 3.463091 13 C 3.288998 4.355259 2.954972 9.974486 4.253632 14 C 4.588443 5.854825 2.475416 10.038979 5.689068 15 C 5.697423 6.848185 3.184078 10.375427 6.708465 16 C 4.670624 6.386386 1.298719 8.881546 5.931047 17 C 5.980055 8.012302 2.301871 7.754305 7.295597 18 C 5.148818 7.279069 1.380721 6.857927 6.442370 19 C 8.042338 10.144248 6.484611 1.156602 8.843451 20 C 5.487023 7.721002 2.463348 5.385443 6.687100 21 C 6.398674 8.656274 3.727614 4.825839 7.559578 22 C 7.095555 9.338582 4.870660 3.504439 8.136980 23 C 6.993796 9.174443 5.082228 2.591322 7.924689 24 C 6.163413 8.290852 4.244985 3.508592 7.088546 25 C 5.354225 7.521935 2.866360 4.830137 6.425857 26 C 4.035458 4.310282 4.421678 11.323380 4.634869 27 C 4.397872 4.343583 5.201231 11.524108 4.720501 28 C 5.483557 4.918076 6.549671 12.845487 5.574076 29 C 6.179188 5.427342 7.207862 13.912372 6.275279 30 C 5.927457 5.396632 6.671575 13.755670 6.210577 31 C 4.923479 4.861313 5.338230 12.523675 5.441903 32 H 2.097041 2.149653 6.230677 9.334184 1.080479 33 H 3.231943 2.144180 6.090536 12.101175 3.144978 34 H 3.096760 4.824908 1.979862 8.132034 4.187971 35 H 5.088321 6.133511 3.314759 10.929868 6.140283 36 H 6.852701 8.915358 3.342663 7.703441 8.156964 37 H 6.791304 9.017483 4.065363 5.629829 7.988103 38 H 7.932604 10.161232 5.829506 3.481354 8.945711 39 H 6.407427 8.399711 4.884906 3.489248 7.195489 40 H 4.940245 6.988259 2.515720 5.645423 5.981682 41 H 4.172951 4.359316 4.963848 10.739028 4.484436 42 H 7.122945 6.146052 8.282917 14.917668 7.096363 43 H 6.722284 6.097596 7.418505 14.650245 6.992651 44 H 3.258208 3.982802 4.047864 10.874162 4.127692 45 H 2.496409 4.184001 2.706022 9.111783 3.732882 46 H 5.557560 6.819112 3.003879 9.655124 6.539246 47 H 6.596677 7.852887 3.483084 10.561907 7.675018 48 H 6.056226 6.863273 4.187374 11.335325 6.923389 11 12 13 14 15 11 C 0.000000 12 C 2.527285 0.000000 13 C 3.334266 1.550794 0.000000 14 C 4.770469 2.548979 1.561364 0.000000 15 C 5.833455 3.914734 2.551518 1.533530 0.000000 16 C 5.428455 2.964258 2.519240 1.504755 2.480694 17 C 7.208604 4.782322 4.815619 3.914726 4.671601 18 C 6.613761 4.348146 4.261809 3.671061 4.357261 19 C 10.191151 8.873677 8.896953 8.913744 9.279468 20 C 7.280888 5.302300 5.264818 4.932371 5.493697 21 C 8.276411 6.342331 6.506071 6.140779 6.780657 22 C 9.123579 7.407291 7.565669 7.335632 7.895828 23 C 9.086576 7.585319 7.594675 7.532248 7.944798 24 C 8.185639 6.738824 6.563087 6.588179 6.884335 25 C 7.236422 5.552173 5.313316 5.229069 5.574754 26 C 3.240314 2.506067 1.523110 2.533742 3.002960 27 C 3.588440 3.562959 2.532743 3.624560 3.675247 28 C 4.245601 4.693872 3.802748 4.770292 4.680482 29 C 4.593791 5.048726 4.341773 5.120545 5.127375 30 C 4.321302 4.365700 3.838933 4.415226 4.667969 31 C 3.654926 3.092056 2.552557 3.115165 3.633746 32 H 3.127022 4.448688 5.180962 6.587900 7.550129 33 H 1.080617 2.864701 3.525070 4.844832 5.852227 34 H 4.227801 2.612965 1.929944 2.536940 3.130055 35 H 4.925483 2.758641 2.164654 1.092131 2.157078 36 H 8.140493 5.745289 5.875992 4.952003 5.669940 37 H 8.550282 6.506157 6.800046 6.305613 7.054925 38 H 9.970227 8.271583 8.528813 8.267828 8.875490 39 H 8.406228 7.188728 6.900934 7.063218 7.226698 40 H 6.671445 5.060641 4.591736 4.600839 4.799698 41 H 3.844740 3.805520 2.729216 3.872199 3.824152 42 H 5.420268 6.093453 5.424287 6.172694 6.096120 43 H 4.996103 5.041060 4.682342 5.083114 5.380707 44 H 2.757887 1.090413 2.183231 2.830290 4.241251 45 H 3.311289 1.089456 2.177558 2.737648 4.172709 46 H 5.962431 4.191585 2.756390 2.160413 1.090825 47 H 6.804282 4.716069 3.505956 2.174114 1.092184 48 H 5.817627 4.242127 2.819322 2.172489 1.091480 16 17 18 19 20 16 C 0.000000 17 C 2.432058 0.000000 18 C 2.227666 1.363729 0.000000 19 C 7.734164 6.611560 5.701345 0.000000 20 C 3.594647 2.534762 1.472609 4.228852 0.000000 21 C 4.717725 3.031838 2.501234 3.717866 1.398052 22 C 5.971092 4.407039 3.771496 2.452587 2.418319 23 C 6.316178 5.201708 4.266642 1.434723 2.794133 24 C 5.532224 4.934195 3.760137 2.454328 2.417474 25 C 4.150574 3.753851 2.484041 3.720400 1.397445 26 C 3.861507 6.242020 5.752546 10.273870 6.754850 27 C 4.881633 7.248155 6.571989 10.538817 7.387343 28 C 6.132627 8.535356 7.922341 11.879968 8.767660 29 C 6.571715 8.977674 8.550316 12.907675 9.545238 30 C 5.856493 8.192188 7.943487 12.701072 9.071465 31 C 4.511784 6.829967 6.585443 11.448951 7.735030 32 H 6.708108 7.882650 6.940348 8.595711 6.966996 33 H 5.715940 7.639633 7.176408 11.125050 7.994477 34 H 2.505703 4.245333 3.222603 7.079268 3.802381 35 H 2.120399 4.264675 4.329217 9.791377 5.697286 36 H 3.491106 1.079126 2.201854 6.600580 2.930461 37 H 4.823368 2.746549 2.724059 4.583400 2.156589 38 H 6.860644 5.074148 4.646154 2.668929 3.401935 39 H 6.173187 5.871870 4.629521 2.672227 3.400719 40 H 3.766299 4.017840 2.680091 4.594767 2.145619 41 H 4.912610 7.164122 6.314396 9.796857 6.944347 42 H 7.637146 10.045066 9.628299 13.928537 10.617707 43 H 6.489842 8.735719 8.628681 13.577762 9.831229 44 H 3.389432 5.145619 4.979235 9.790312 6.073254 45 H 2.551457 3.920400 3.492263 8.028051 4.408097 46 H 2.761910 4.796747 4.202126 8.596013 5.104467 47 H 2.690966 4.480887 4.406225 9.457185 5.600435 48 H 3.434330 5.704135 5.410915 10.255111 6.538468 21 22 23 24 25 21 C 0.000000 22 C 1.383491 0.000000 23 C 2.406349 1.397503 0.000000 24 C 2.780744 2.417928 1.396681 0.000000 25 C 2.407959 2.782566 2.407465 1.384426 0.000000 26 C 8.019166 9.055749 9.010651 7.907091 6.701692 27 C 8.710461 9.615762 9.373687 8.158066 7.076816 28 C 10.091316 10.999011 10.737472 9.503715 8.444848 29 C 10.829362 11.836083 11.702805 10.526450 9.387263 30 C 10.289085 11.394043 11.422408 10.340873 9.114784 31 C 8.930401 10.057581 10.142765 9.109753 7.852960 32 H 7.746568 8.149427 7.825601 7.043781 6.582340 33 H 9.019578 9.951985 9.970792 9.051070 8.020990 34 H 5.125482 6.001269 5.830554 4.707626 3.533149 35 H 6.794313 8.060543 8.386912 7.530388 6.158672 36 H 2.929890 4.248252 5.263066 5.269655 4.273072 37 H 1.084296 2.132864 3.384537 3.864769 3.394581 38 H 2.146717 1.083869 2.151716 3.398633 3.866393 39 H 3.864615 3.398856 2.151072 1.083888 2.146637 40 H 3.387779 3.865484 3.390657 2.142964 1.082939 41 H 8.287130 9.077975 8.703042 7.433597 6.453597 42 H 11.907659 12.903788 12.743237 11.547666 10.429870 43 H 10.999510 12.156689 12.270528 11.237663 9.979359 44 H 7.031310 8.173582 8.474444 7.698380 6.476632 45 H 5.348636 6.434750 6.719454 5.996598 4.816802 46 H 6.457682 7.444811 7.324442 6.168588 4.938538 47 H 6.796484 7.953005 8.107250 7.141529 5.828836 48 H 7.839892 8.942127 8.942852 7.831889 6.550292 26 27 28 29 30 26 C 0.000000 27 C 1.391520 0.000000 28 C 2.401612 1.384203 0.000000 29 C 2.819034 2.426249 1.383709 0.000000 30 C 2.439838 2.785400 2.380327 1.389166 0.000000 31 C 1.392021 2.375725 2.716018 2.388270 1.381738 32 H 5.611180 5.565265 6.394065 7.183823 7.220113 33 H 3.042565 3.465620 3.851141 3.895252 3.512907 34 H 3.200706 3.615488 4.999301 5.878908 5.635989 35 H 2.748372 4.026690 4.977693 5.028571 4.074096 36 H 7.296502 8.323341 9.605112 10.016836 9.187223 37 H 8.319456 9.149653 10.513814 11.136359 10.472314 38 H 10.032752 10.637498 12.021073 12.827072 12.338750 39 H 8.130277 8.197603 9.493485 10.610844 10.566549 40 H 5.883416 6.143426 7.492559 8.486780 8.306740 41 H 2.144387 1.081193 2.145012 3.400260 3.866451 42 H 3.901643 3.398293 2.140387 1.082979 2.165455 43 H 3.404182 3.867984 3.379509 2.166303 1.083301 44 H 2.715990 3.950342 4.873207 4.922589 3.995834 45 H 3.453829 4.477310 5.691337 6.104803 5.400242 46 H 3.319562 3.663798 4.763935 5.475826 5.252449 47 H 4.012780 4.735588 5.661562 5.993365 5.440170 48 H 2.672465 3.195455 3.950110 4.277164 3.897009 31 32 33 34 35 31 C 0.000000 32 H 6.484299 0.000000 33 H 3.058347 4.158306 0.000000 34 H 4.434141 4.813251 4.816597 0.000000 35 H 2.805555 7.113569 4.800314 3.531287 0.000000 36 H 7.828568 8.692770 8.580425 5.281756 5.211895 37 H 9.094280 8.245939 9.228996 5.663082 6.806274 38 H 10.988614 8.915916 10.803311 7.026386 8.930471 39 H 9.409340 7.054645 9.295118 4.979934 8.067770 40 H 7.100733 6.208503 7.414467 2.736843 5.613722 41 H 3.363485 5.185748 4.003750 3.177968 4.516080 42 H 3.384163 7.961552 4.657631 6.930652 6.036815 43 H 2.129963 8.021976 4.066957 6.552391 4.538951 44 H 2.769569 5.162014 2.731349 3.613507 2.597460 45 H 4.082037 4.579076 3.809035 2.518752 3.043947 46 H 4.256994 7.272208 6.134391 2.688963 3.057088 47 H 4.447967 8.509896 6.798347 3.945840 2.525874 48 H 3.098764 7.810133 5.669821 3.788670 2.475689 36 37 38 39 40 36 H 0.000000 37 H 2.317086 0.000000 38 H 4.714166 2.460183 0.000000 39 H 6.282133 4.948589 4.291561 0.000000 40 H 4.739456 4.288339 4.949319 2.474953 0.000000 41 H 8.239666 8.838252 10.122290 7.368713 5.473171 42 H 11.080162 12.219234 13.899200 11.591989 9.510292 43 H 9.680970 11.097236 13.068373 11.517803 9.215711 44 H 6.043717 7.052289 8.982655 8.206497 6.032875 45 H 4.831289 5.464819 7.258493 6.561820 4.500926 46 H 5.805872 6.889763 8.470734 6.395378 4.056412 47 H 5.370634 6.979426 8.884137 7.560356 5.167059 48 H 6.700180 8.116031 9.932161 8.098219 5.710394 41 42 43 44 45 41 H 0.000000 42 H 4.279950 0.000000 43 H 4.949116 2.532339 0.000000 44 H 4.441351 5.919033 4.469104 0.000000 45 H 4.560486 7.160138 6.041070 1.773975 0.000000 46 H 3.499722 6.437220 6.087805 4.752949 4.375411 47 H 4.900699 6.914284 6.022234 4.940024 4.826430 48 H 3.547246 5.178851 4.598765 4.434858 4.736860 46 47 48 46 H 0.000000 47 H 1.776654 0.000000 48 H 1.771026 1.771532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338250 0.0735413 0.0655823 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1562276737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.1151202386 Hartrees. 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-44707.chk" B after Tr= 0.000502 0.000119 -0.000237 Rot= 1.000000 -0.000007 0.000006 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827036 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007058 -0.000003315 0.000000910 2 9 0.000004054 0.000001525 -0.000003085 3 9 0.000002110 -0.000000168 -0.000002357 4 8 0.000000608 -0.000000226 0.000001304 5 7 -0.000001091 0.000001094 -0.000012846 6 7 -0.000000566 0.000005106 -0.000005738 7 7 -0.000001682 -0.000016246 0.000007205 8 7 -0.000002482 -0.000003808 -0.000017056 9 7 0.000007098 -0.000006538 0.000006228 10 6 0.000002189 0.000022874 -0.000009770 11 6 0.000009774 0.000006355 0.000012884 12 6 -0.000010441 -0.000008682 0.000009943 13 6 -0.000011255 -0.000004136 -0.000006362 14 6 -0.000006764 -0.000008109 0.000005067 15 6 -0.000001197 -0.000008471 -0.000009987 16 6 0.000013271 -0.000002714 0.000006520 17 6 -0.000007284 0.000007963 0.000002539 18 6 0.000007948 0.000004523 -0.000000741 19 6 -0.000015860 0.000015285 -0.000011956 20 6 0.000013293 -0.000003727 -0.000003952 21 6 0.000003861 -0.000017696 -0.000001821 22 6 0.000015125 -0.000002737 -0.000005545 23 6 -0.000004173 0.000000143 -0.000008903 24 6 -0.000010345 0.000000535 0.000012942 25 6 0.000006221 0.000011586 0.000013326 26 6 0.000011507 0.000003272 -0.000008920 27 6 -0.000007223 0.000004961 0.000004453 28 6 0.000002559 -0.000006542 -0.000000142 29 6 0.000000915 0.000005425 -0.000001500 30 6 -0.000001715 0.000000874 0.000003695 31 6 -0.000004761 -0.000000181 0.000001390 32 1 -0.000000484 -0.000000460 -0.000000148 33 1 0.000002586 -0.000003265 0.000005133 34 1 0.000000846 0.000004965 0.000001781 35 1 0.000000170 0.000014120 -0.000002735 36 1 -0.000005480 -0.000001898 0.000001913 37 1 -0.000002240 0.000001457 0.000002222 38 1 0.000000992 0.000000774 -0.000000902 39 1 -0.000006598 0.000000595 0.000001243 40 1 -0.000003005 -0.000006449 0.000003274 41 1 0.000004140 -0.000001902 0.000004198 42 1 -0.000000212 0.000000856 -0.000003515 43 1 -0.000001926 -0.000000625 -0.000001559 44 1 0.000007765 0.000000038 -0.000003960 45 1 -0.000004755 -0.000004552 0.000011772 46 1 -0.000002607 -0.000001231 -0.000001001 47 1 0.000005190 0.000003628 0.000000478 48 1 -0.000001021 -0.000004278 0.000004085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022874 RMS 0.000006803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021439 RMS 0.000004938 Search for a local minimum. Step number 145 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 47 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 DE= 2.43D-08 DEPred=-2.49D-10 R=-9.75D+01 Trust test=-9.75D+01 RLast= 2.47D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00025 0.00200 0.00228 0.00321 0.00448 Eigenvalues --- 0.00566 0.00837 0.00869 0.01226 0.01524 Eigenvalues --- 0.01609 0.01656 0.01758 0.01790 0.02000 Eigenvalues --- 0.02015 0.02060 0.02113 0.02126 0.02155 Eigenvalues --- 0.02189 0.02214 0.02223 0.02262 0.02317 Eigenvalues --- 0.02346 0.02384 0.02407 0.02474 0.02620 Eigenvalues --- 0.02853 0.03584 0.03776 0.04081 0.04398 Eigenvalues --- 0.04479 0.04786 0.05085 0.05287 0.05459 Eigenvalues --- 0.05593 0.05686 0.05941 0.06271 0.07125 Eigenvalues --- 0.07829 0.08148 0.08738 0.09331 0.10741 Eigenvalues --- 0.12149 0.12411 0.13857 0.14099 0.14778 Eigenvalues --- 0.15036 0.15132 0.15509 0.15654 0.15780 Eigenvalues --- 0.15817 0.15886 0.15958 0.16076 0.16944 Eigenvalues --- 0.17623 0.18118 0.19679 0.20020 0.20319 Eigenvalues --- 0.20993 0.21323 0.21968 0.22209 0.22438 Eigenvalues --- 0.22493 0.23001 0.23322 0.23658 0.23822 Eigenvalues --- 0.24451 0.25001 0.25204 0.26140 0.26908 Eigenvalues --- 0.27792 0.27989 0.28838 0.29392 0.31009 Eigenvalues --- 0.31720 0.32470 0.33404 0.33971 0.34233 Eigenvalues --- 0.34609 0.34714 0.34846 0.35087 0.35465 Eigenvalues --- 0.35534 0.35552 0.35631 0.35748 0.35983 Eigenvalues --- 0.36101 0.36418 0.37095 0.37205 0.37672 Eigenvalues --- 0.37843 0.38319 0.38719 0.39807 0.40295 Eigenvalues --- 0.41420 0.42946 0.43342 0.44048 0.44252 Eigenvalues --- 0.44667 0.45500 0.46612 0.46930 0.47717 Eigenvalues --- 0.47976 0.48464 0.49308 0.50112 0.51520 Eigenvalues --- 0.52557 0.53603 0.53873 0.55943 0.57629 Eigenvalues --- 0.62209 0.62730 1.25881 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-4.88090872D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.01875 0.65000 0.33125 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00054232 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28309 0.00001 0.00002 -0.00000 0.00002 3.28311 R2 3.25236 0.00000 -0.00000 -0.00000 -0.00000 3.25236 R3 2.56800 -0.00000 -0.00001 -0.00000 -0.00001 2.56799 R4 2.53436 0.00000 0.00000 0.00000 0.00001 2.53436 R5 2.65094 -0.00000 0.00001 -0.00000 0.00000 2.65095 R6 1.84005 -0.00000 -0.00001 -0.00000 -0.00001 1.84004 R7 2.55415 -0.00000 -0.00000 -0.00000 -0.00000 2.55414 R8 2.54571 -0.00000 -0.00000 -0.00000 -0.00000 2.54570 R9 2.72661 0.00002 0.00005 0.00000 0.00005 2.72666 R10 2.48935 0.00001 0.00002 0.00000 0.00002 2.48936 R11 2.56831 -0.00002 -0.00004 -0.00000 -0.00005 2.56827 R12 2.48548 -0.00001 -0.00002 0.00000 -0.00002 2.48546 R13 2.45422 -0.00001 -0.00002 0.00000 -0.00002 2.45421 R14 2.60918 0.00001 0.00002 0.00000 0.00003 2.60921 R15 2.18566 0.00001 0.00001 0.00000 0.00001 2.18567 R16 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R17 2.04207 -0.00001 -0.00002 -0.00000 -0.00002 2.04206 R18 2.93058 0.00001 0.00001 -0.00000 0.00001 2.93059 R19 2.06058 -0.00000 -0.00001 0.00000 -0.00001 2.06057 R20 2.05877 0.00001 0.00003 0.00000 0.00003 2.05881 R21 2.95055 0.00001 0.00002 0.00000 0.00002 2.95057 R22 2.87826 0.00001 0.00003 -0.00000 0.00002 2.87829 R23 2.89795 0.00001 0.00002 -0.00000 0.00002 2.89797 R24 2.84358 0.00000 0.00002 -0.00000 0.00002 2.84359 R25 2.06383 0.00001 0.00003 -0.00000 0.00003 2.06385 R26 2.06136 -0.00000 -0.00000 -0.00000 -0.00000 2.06136 R27 2.06393 -0.00001 -0.00002 -0.00000 -0.00002 2.06391 R28 2.06260 -0.00001 -0.00002 0.00000 -0.00002 2.06258 R29 2.57707 0.00001 0.00003 0.00000 0.00003 2.57710 R30 2.03925 0.00000 0.00001 0.00000 0.00001 2.03926 R31 2.78283 0.00001 0.00003 0.00000 0.00003 2.78286 R32 2.71123 -0.00001 -0.00003 -0.00000 -0.00003 2.71120 R33 2.64193 0.00000 0.00001 0.00000 0.00001 2.64195 R34 2.64079 -0.00001 -0.00002 0.00000 -0.00002 2.64076 R35 2.61442 -0.00000 -0.00001 0.00000 -0.00001 2.61441 R36 2.04902 0.00000 0.00001 0.00000 0.00001 2.04903 R37 2.64090 -0.00002 -0.00003 -0.00000 -0.00004 2.64086 R38 2.04822 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R39 2.63934 -0.00002 -0.00005 -0.00000 -0.00005 2.63929 R40 2.61619 -0.00001 -0.00002 0.00000 -0.00002 2.61617 R41 2.04825 -0.00001 -0.00002 -0.00000 -0.00002 2.04824 R42 2.04646 -0.00000 -0.00001 0.00000 -0.00001 2.04645 R43 2.62959 -0.00000 -0.00001 -0.00000 -0.00001 2.62958 R44 2.63054 0.00000 0.00000 -0.00000 0.00000 2.63054 R45 2.61576 0.00000 0.00001 -0.00000 0.00001 2.61577 R46 2.04316 0.00001 0.00001 -0.00000 0.00001 2.04317 R47 2.61483 0.00001 0.00001 0.00000 0.00001 2.61484 R48 2.62514 0.00000 0.00001 0.00000 0.00001 2.62515 R49 2.04653 0.00000 0.00001 0.00000 0.00001 2.04654 R50 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Maximum Force 0.000021 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.003039 0.000006 NO RMS Displacement 0.000542 0.000004 NO Predicted change in Energy=-2.437396D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003740 7.876446 6.631057 2 9 0 -2.037021 10.798951 2.859959 3 9 0 2.342074 9.517017 -0.057521 4 8 0 1.068432 8.394016 4.422440 5 7 0 1.132538 11.116138 5.112537 6 7 0 2.111667 10.809780 5.992456 7 7 0 2.806406 12.409987 4.556683 8 7 0 -0.505584 7.375492 6.475056 9 7 0 3.789893 4.382634 12.017845 10 6 0 3.088112 11.611700 5.619906 11 6 0 1.571707 12.064857 4.262940 12 6 0 -0.112516 10.386962 5.120442 13 6 0 -0.073887 9.166370 4.164596 14 6 0 -1.363305 8.304988 4.347127 15 6 0 -1.347228 7.085088 3.417970 16 6 0 -1.492528 7.846435 5.774483 17 6 0 -2.215684 7.206408 8.006600 18 6 0 -0.890195 7.013089 7.750660 19 6 0 3.003246 4.831843 11.298722 20 6 0 0.112402 6.461231 8.677416 21 6 0 -0.129336 6.399462 10.053030 22 6 0 0.812295 5.864697 10.914069 23 6 0 2.024246 5.386515 10.408621 24 6 0 2.280171 5.453544 9.037252 25 6 0 1.330340 5.986974 8.182922 26 6 0 0.038768 9.658094 2.727439 27 6 0 1.155003 9.346335 1.957288 28 6 0 1.257130 9.832097 0.665145 29 6 0 0.283183 10.631349 0.093051 30 6 0 -0.835649 10.950735 0.851999 31 6 0 -0.934583 10.461737 2.140523 32 1 0 4.037345 11.627583 6.135792 33 1 0 0.962384 12.462203 3.463842 34 1 0 0.964557 8.014199 5.312978 35 1 0 -2.224908 8.931447 4.106360 36 1 0 -2.763560 6.975331 8.907133 37 1 0 -1.054926 6.790387 10.460666 38 1 0 0.620359 5.822180 11.979959 39 1 0 3.222292 5.085593 8.647618 40 1 0 1.524159 6.036151 7.118612 41 1 0 1.941977 8.734632 2.376198 42 1 0 0.407219 10.991283 -0.920811 43 1 0 -1.632907 11.572130 0.462391 44 1 0 -0.928022 11.056603 4.845632 45 1 0 -0.261648 10.050344 6.145820 46 1 0 -0.449611 6.493829 3.603963 47 1 0 -2.225839 6.459134 3.588478 48 1 0 -1.344589 7.399005 2.372619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867932 0.000000 3 F 8.718158 5.415858 0.000000 4 O 4.661379 4.227162 4.790965 0.000000 5 N 5.469031 3.901387 5.545238 2.808967 0.000000 6 N 5.931243 5.198487 6.190844 3.064181 1.351594 7 N 7.655966 5.378949 5.465872 4.377968 2.187431 8 N 2.552660 5.209059 7.441092 2.779955 4.304920 9 N 9.347601 12.609081 13.201233 9.010423 10.004243 10 C 7.217009 5.877488 6.097332 3.983281 2.080211 11 C 6.639689 4.073548 5.074577 3.708611 1.347127 12 C 4.116287 2.997206 5.795957 2.419438 1.442886 13 C 4.041209 2.867280 4.877099 1.402822 2.481058 14 C 2.844470 2.980841 5.882157 2.434532 3.836359 15 C 3.700569 3.818373 5.621767 2.925349 5.026944 16 C 1.737349 4.184288 7.176857 2.947267 4.245008 17 C 1.721075 6.279028 9.546838 5.004202 5.905267 18 C 2.542827 6.290224 8.813905 4.101248 5.280734 19 C 8.193936 11.498843 12.302531 7.982220 9.014477 20 C 3.987575 7.568265 9.518844 4.770165 5.951235 21 C 4.706759 8.644943 10.865094 6.092327 6.946066 22 C 6.078935 9.865807 11.664282 6.971680 7.831856 23 C 6.763903 10.137586 11.256207 6.767053 7.853167 24 C 6.291259 9.239614 9.961453 5.604568 6.984656 25 C 4.976207 7.926423 9.021625 4.472547 5.981197 26 C 5.260167 2.372344 3.616784 2.351835 3.001819 27 C 6.426494 3.621316 2.344723 2.644121 3.617776 28 C 7.587601 4.074733 1.341128 4.027524 4.630721 29 C 7.819135 3.614861 2.345941 4.936181 5.113870 30 C 6.895606 2.344832 3.602874 4.786479 4.696094 31 C 5.579430 1.358923 4.057138 3.673511 3.678872 32 H 7.993322 6.950945 6.759110 4.712322 3.121944 33 H 6.840362 3.482458 4.793501 4.180945 2.135190 34 H 4.183741 4.773009 5.744412 0.973709 3.112944 35 H 2.844943 2.253084 6.207908 3.351840 4.130098 36 H 2.459719 7.191401 10.625098 6.067068 6.835556 37 H 4.432077 8.648922 11.384480 6.598519 7.218006 38 H 6.779738 10.724007 12.708936 7.995700 8.686185 39 H 7.114692 9.685031 9.807740 5.782465 7.295981 40 H 4.911850 7.314533 8.017624 3.610617 5.475762 41 H 6.580306 4.508644 2.587507 2.250824 3.716762 42 H 8.852545 4.506165 2.581160 5.977736 6.078072 43 H 7.320499 2.551362 4.504916 5.751489 5.429500 44 H 4.196397 2.288922 6.091368 3.354742 2.078626 45 H 3.532755 3.809101 6.748722 2.735430 2.036503 46 H 4.195057 4.648385 5.508143 2.566139 5.113192 47 H 3.445459 4.404589 6.596195 3.910432 5.940466 48 H 4.595109 3.503797 4.897248 3.318807 5.240265 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344794 6.324205 0.000000 9 N 8.968275 11.003390 7.624357 0.000000 10 C 1.317314 1.359068 5.620622 9.679128 0.000000 11 C 2.204087 1.315250 5.585583 11.138916 2.084753 12 C 2.426143 3.595909 3.325422 9.942580 3.463159 13 C 3.289151 4.355557 2.954967 9.974289 4.253917 14 C 4.588738 5.855034 2.475425 10.038935 5.689414 15 C 5.697829 6.848642 3.184097 10.375506 6.709023 16 C 4.671096 6.386695 1.298710 8.881523 5.931558 17 C 5.980554 8.012524 2.301881 7.754401 7.296106 18 C 5.149496 7.279620 1.380734 6.857943 6.443157 19 C 8.042829 10.145053 6.484581 1.156607 8.844355 20 C 5.487800 7.721775 2.463365 5.385441 6.688091 21 C 6.400098 8.657646 3.727747 4.825810 7.561216 22 C 7.096794 9.339897 4.870744 3.504415 8.138523 23 C 6.994423 9.175299 5.082224 2.591310 7.925688 24 C 6.163476 8.291232 4.244898 3.508567 7.089000 25 C 5.354257 7.522200 2.866253 4.830107 6.426225 26 C 4.035297 4.310321 4.421677 11.323121 4.634808 27 C 4.397665 4.343956 5.201153 11.523705 4.720547 28 C 5.483278 4.918316 6.549591 12.845051 5.573970 29 C 6.178849 5.427174 7.207826 13.912015 6.274938 30 C 5.927127 5.396171 6.671587 13.755424 6.210130 31 C 4.923226 4.860916 5.338270 12.523484 5.441562 32 H 2.097042 2.149641 6.231660 9.335366 1.080478 33 H 3.231910 2.144165 6.090728 12.101455 3.144947 34 H 3.097228 4.825696 1.979820 8.131791 4.188760 35 H 5.088357 6.133283 3.314784 10.929827 6.140258 36 H 6.853188 8.915517 3.342691 7.703658 8.157442 37 H 6.793212 9.019247 4.065614 5.629773 7.990168 38 H 7.934125 10.162826 5.829621 3.481332 8.947549 39 H 6.407003 8.399730 4.884743 3.489234 7.195493 40 H 4.939729 6.988092 2.515523 5.645366 5.981540 41 H 4.172812 4.360044 4.963714 10.738531 4.484729 42 H 7.122594 6.145873 8.282874 14.917290 7.095991 43 H 6.721952 6.096945 7.418542 14.650056 6.992107 44 H 3.258194 3.982598 4.047722 10.873878 4.127586 45 H 2.496574 4.184045 2.706055 9.111454 3.733003 46 H 5.558100 6.819842 3.003937 9.655255 6.540040 47 H 6.597058 7.853251 3.483004 10.561965 7.675527 48 H 6.056591 6.863733 4.187418 11.335421 6.923909 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334498 1.550799 0.000000 14 C 4.770534 2.548942 1.561376 0.000000 15 C 5.833717 3.914754 2.551585 1.533541 0.000000 16 C 5.428570 2.964199 2.519227 1.504763 2.480708 17 C 7.208595 4.782169 4.815572 3.914737 4.671665 18 C 6.614039 4.348085 4.261787 3.671086 4.357323 19 C 10.191566 8.873469 8.896776 8.913707 9.279547 20 C 7.281332 5.302265 5.264791 4.932398 5.493768 21 C 8.277403 6.342780 6.506344 6.140931 6.780661 22 C 9.124484 7.407582 7.565828 7.335733 7.895847 23 C 9.087048 7.585186 7.594558 7.532243 7.944884 24 C 8.185685 6.738320 6.562732 6.588089 6.884496 25 C 7.236379 5.551622 5.312943 5.228981 5.574944 26 C 3.240397 2.506112 1.523123 2.533791 3.003028 27 C 3.588876 3.563012 2.532739 3.624584 3.675322 28 C 4.245975 4.693983 3.802757 4.770298 4.680469 29 C 4.593823 5.048858 4.341790 5.120551 5.127309 30 C 4.321012 4.365818 3.838950 4.415237 4.667885 31 C 3.654605 3.092136 2.552576 3.115200 3.633718 32 H 3.127004 4.448755 5.181256 6.588322 7.550791 33 H 1.080609 2.864674 3.525255 4.844735 5.852331 34 H 4.228361 2.612883 1.929934 2.537000 3.130280 35 H 4.925146 2.758458 2.164595 1.092145 2.157139 36 H 8.140415 5.745110 5.875938 4.952005 5.670005 37 H 8.551669 6.507033 6.800605 6.305908 7.054917 38 H 9.971382 8.272080 8.529096 8.267973 8.875471 39 H 8.405948 7.187936 6.900364 7.063032 7.226874 40 H 6.671013 5.059737 4.591104 4.600674 4.799988 41 H 3.845425 3.805524 2.729190 3.872215 3.824285 42 H 5.420320 6.093609 5.424310 6.172690 6.096020 43 H 4.995649 5.041196 4.682366 5.083117 5.380577 44 H 2.757671 1.090408 2.183194 2.830082 4.241095 45 H 3.311297 1.089473 2.177593 2.737738 4.172816 46 H 5.962913 4.191638 2.756439 2.160423 1.090824 47 H 6.804438 4.716023 3.505985 2.174095 1.092176 48 H 5.817926 4.242219 2.819476 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432064 0.000000 18 C 2.227678 1.363744 0.000000 19 C 7.734143 6.611646 5.701356 0.000000 20 C 3.594664 2.534811 1.472625 4.228845 0.000000 21 C 4.717838 3.031813 2.501270 3.717828 1.398058 22 C 5.971167 4.407065 3.771529 2.452553 2.418330 23 C 6.316181 5.201800 4.266669 1.434706 2.794143 24 C 5.532165 4.934317 3.760149 2.454301 2.417465 25 C 4.150513 3.753984 2.484057 3.720369 1.397432 26 C 3.861535 6.242023 5.752545 10.273642 6.754819 27 C 4.881607 7.248102 6.571912 10.538454 7.387216 28 C 6.132602 8.535317 7.922269 11.879580 8.767533 29 C 6.571724 8.977684 8.550298 12.907365 9.545175 30 C 5.856536 8.192239 7.943523 12.700865 9.071471 31 C 4.511848 6.830025 6.585498 11.448791 7.735063 32 H 6.708734 7.883342 6.941326 8.596935 6.968230 33 H 5.715852 7.639381 7.176468 11.125325 7.994716 34 H 2.505673 4.245239 3.222518 7.079038 3.802279 35 H 2.120440 4.264705 4.329259 9.791344 5.697327 36 H 3.491110 1.079132 2.201897 6.600780 2.930567 37 H 4.823593 2.746430 2.724127 4.583338 2.156613 38 H 6.860746 5.074132 4.646182 2.668896 3.401940 39 H 6.173061 5.871996 4.629506 2.672213 3.400689 40 H 3.766193 4.018016 2.680112 4.594712 2.145606 41 H 4.912541 7.164010 6.314250 9.796402 6.944138 42 H 7.637150 10.045076 9.628277 13.928210 10.617638 43 H 6.489902 8.735802 8.628751 13.577609 9.831278 44 H 3.389190 5.145269 4.979018 9.790039 6.073096 45 H 2.551503 3.920297 3.492206 8.027744 4.408018 46 H 2.761951 4.796874 4.202243 8.596147 5.104591 47 H 2.690904 4.480884 4.406197 9.457233 5.600416 48 H 3.434349 5.704177 5.410982 10.255209 6.538555 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397484 0.000000 24 C 2.780699 2.417881 1.396654 0.000000 25 C 2.407925 2.782532 2.407444 1.384415 0.000000 26 C 8.019428 9.055889 9.010497 7.906698 6.701312 27 C 8.710604 9.615777 9.373408 8.157556 7.076339 28 C 10.091465 10.999027 10.737178 9.503185 8.444366 29 C 10.829600 11.836189 11.702588 10.525985 9.386841 30 C 10.289409 11.394242 11.422284 10.340494 9.114432 31 C 8.930749 10.057807 10.142682 9.109419 7.852641 32 H 7.748499 8.151303 7.826913 7.044494 6.582939 33 H 9.020315 9.952663 9.971102 9.051009 8.020829 34 H 5.125629 6.001314 5.830372 4.707230 3.532707 35 H 6.794502 8.060674 8.386915 7.530289 6.158577 36 H 2.929820 4.248298 5.263258 5.269913 4.273330 37 H 1.084300 2.132836 3.384504 3.864728 3.394567 38 H 2.146707 1.083867 2.151699 3.398587 3.866357 39 H 3.864562 3.398807 2.151046 1.083880 2.146604 40 H 3.387750 3.865443 3.390616 2.142934 1.082932 41 H 8.287166 9.077883 8.702671 7.433005 6.453044 42 H 11.907892 12.903889 12.743007 11.547187 10.429440 43 H 10.999890 12.156948 12.270456 11.237327 9.979049 44 H 7.031633 8.173770 8.474233 7.697821 6.476021 45 H 5.349088 6.434997 6.719232 5.995981 4.816138 46 H 6.457705 7.444856 7.324581 6.168836 4.938826 47 H 6.796272 7.952854 8.107285 7.141741 5.829087 48 H 7.839939 8.942182 8.942957 7.832052 6.550473 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785401 2.380335 1.389171 0.000000 31 C 1.392021 2.375724 2.716025 2.388276 1.381738 32 H 5.611094 5.565239 6.393852 7.183379 7.219603 33 H 3.042758 3.466329 3.851887 3.895583 3.512717 34 H 3.200701 3.615454 4.999270 5.878893 5.635984 35 H 2.748394 4.026716 4.977723 5.028602 4.074117 36 H 7.296498 8.323289 9.605074 10.016844 9.187266 37 H 8.320019 9.150087 10.514269 11.136920 10.472968 38 H 10.033026 10.637643 12.021229 12.827330 12.339106 39 H 8.129644 8.196836 9.492683 10.610108 10.565910 40 H 5.882793 6.142707 7.491845 8.486128 8.306158 41 H 2.144379 1.081200 2.145028 3.400278 3.866459 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867987 3.379518 2.166306 1.083303 44 H 2.716109 3.950511 4.873477 4.922894 3.996103 45 H 3.453902 4.477312 5.691408 6.104951 5.400437 46 H 3.319545 3.663756 4.763785 5.475633 5.252270 47 H 4.012876 4.735694 5.661610 5.993378 5.440168 48 H 2.672649 3.195708 3.950234 4.277163 3.896933 31 32 33 34 35 31 C 0.000000 32 H 6.483937 0.000000 33 H 3.058025 4.158280 0.000000 34 H 4.434145 4.814104 4.817058 0.000000 35 H 2.805574 7.113618 4.799781 3.531283 0.000000 36 H 7.828615 8.693452 8.580084 5.281672 5.211906 37 H 9.094948 8.248286 9.230091 5.663455 6.806629 38 H 10.988987 8.918116 10.804218 7.026526 8.930658 39 H 9.408763 7.054872 9.294788 4.979350 8.067565 40 H 7.100183 6.208555 7.413978 2.736082 5.613547 41 H 3.363485 5.185970 4.004667 3.177901 4.516098 42 H 3.384171 7.961052 4.658003 6.930640 6.036842 43 H 2.129966 8.021367 4.066506 6.552395 4.538963 44 H 2.769752 5.161918 2.731060 3.613376 2.597061 45 H 4.082217 4.579206 3.808980 2.518549 3.043964 46 H 4.256894 7.273126 6.134725 2.689262 3.057134 47 H 4.448005 8.510531 6.798318 3.945979 2.525972 48 H 3.098758 7.810733 5.669996 3.788974 2.475722 36 37 38 39 40 36 H 0.000000 37 H 2.316700 0.000000 38 H 4.714120 2.460133 0.000000 39 H 6.282426 4.948541 4.291517 0.000000 40 H 4.739769 4.288343 4.949277 2.474889 0.000000 41 H 8.239560 8.838561 10.122316 7.367863 5.472373 42 H 11.080171 12.219796 13.899458 11.591231 9.509637 43 H 9.681044 11.097956 13.068799 11.517207 9.215173 44 H 6.043325 7.053036 8.983056 8.205679 6.031962 45 H 4.831162 5.465758 7.258959 6.560913 4.499908 46 H 5.806016 6.889756 8.470730 6.395659 4.056845 47 H 5.370632 6.979093 8.883890 7.560663 5.167518 48 H 6.700213 8.116084 9.932189 8.098388 5.710651 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949126 2.532340 0.000000 44 H 4.441458 5.919375 4.469389 0.000000 45 H 4.560386 7.160309 6.041321 1.774007 0.000000 46 H 3.499757 6.436989 6.087594 4.752844 4.375519 47 H 4.900837 6.914264 6.022185 4.939786 4.826472 48 H 3.547595 5.178800 4.598594 4.434788 4.737025 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338056 0.0735401 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1353350555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0942284819 Hartrees. 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-44707.chk" B after Tr= -0.000500 -0.000104 0.000218 Rot= 1.000000 0.000007 -0.000006 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000252 -0.000000285 2 9 0.000000022 -0.000000173 -0.000000076 3 9 0.000000300 0.000000325 0.000000241 4 8 0.000000172 0.000000097 0.000000139 5 7 -0.000000071 0.000000049 0.000000117 6 7 -0.000000176 -0.000000116 0.000000437 7 7 -0.000000353 -0.000000015 0.000000349 8 7 0.000000049 -0.000000106 0.000000173 9 7 0.000000270 -0.000000115 0.000000572 10 6 -0.000000262 0.000000582 0.000000220 11 6 -0.000000104 0.000000414 0.000000120 12 6 -0.000000544 -0.000000021 0.000000165 13 6 0.000000158 -0.000000167 -0.000000075 14 6 0.000000135 -0.000000192 -0.000000017 15 6 0.000000431 -0.000000232 -0.000000411 16 6 -0.000000034 -0.000000269 0.000000245 17 6 0.000000446 -0.000000371 -0.000000416 18 6 -0.000000115 -0.000000230 -0.000000186 19 6 -0.000000366 0.000000149 -0.000000221 20 6 -0.000000050 -0.000000159 -0.000000358 21 6 -0.000000093 -0.000000057 -0.000000461 22 6 -0.000000543 0.000000000 0.000000003 23 6 -0.000000112 0.000000058 -0.000000057 24 6 -0.000000172 0.000000246 -0.000000285 25 6 -0.000000265 0.000000045 0.000000292 26 6 0.000000161 0.000000045 0.000000103 27 6 0.000000275 0.000000141 -0.000000051 28 6 0.000000300 0.000000193 -0.000000004 29 6 0.000000184 0.000000253 0.000000138 30 6 0.000000252 0.000000068 -0.000000116 31 6 -0.000000249 0.000000127 -0.000000223 32 1 -0.000000343 0.000000266 0.000000341 33 1 -0.000000221 0.000000085 0.000000126 34 1 0.000000028 0.000000023 0.000000064 35 1 -0.000000031 0.000000083 -0.000000328 36 1 -0.000000124 -0.000000355 -0.000000390 37 1 -0.000000159 -0.000000322 -0.000000122 38 1 -0.000000277 -0.000000192 0.000000056 39 1 0.000000041 0.000000168 0.000000179 40 1 0.000000083 0.000000047 0.000000211 41 1 0.000000350 0.000000149 0.000000180 42 1 0.000000302 0.000000135 0.000000076 43 1 0.000000124 -0.000000056 -0.000000034 44 1 -0.000000019 -0.000000125 0.000000006 45 1 -0.000000167 -0.000000071 -0.000000054 46 1 0.000000303 -0.000000009 -0.000000104 47 1 0.000000316 -0.000000112 -0.000000212 48 1 0.000000352 -0.000000031 -0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000582 RMS 0.000000228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000642 RMS 0.000000108 Search for a local minimum. Step number 146 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 48 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 DE= -2.43D-08 DEPred=-2.44D-08 R= 9.96D-01 Trust test= 9.96D-01 RLast= 2.41D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00054 0.00162 0.00238 0.00305 0.00407 Eigenvalues --- 0.00533 0.00639 0.00961 0.01061 0.01119 Eigenvalues --- 0.01538 0.01605 0.01663 0.01717 0.01851 Eigenvalues --- 0.01977 0.02016 0.02058 0.02115 0.02152 Eigenvalues --- 0.02184 0.02196 0.02227 0.02240 0.02257 Eigenvalues --- 0.02315 0.02371 0.02413 0.02459 0.02497 Eigenvalues --- 0.02679 0.03018 0.03532 0.04095 0.04555 Eigenvalues --- 0.04639 0.04941 0.05146 0.05318 0.05503 Eigenvalues --- 0.05543 0.05733 0.06287 0.06387 0.07072 Eigenvalues --- 0.07302 0.08208 0.08730 0.09100 0.11664 Eigenvalues --- 0.11891 0.12679 0.13711 0.14427 0.14700 Eigenvalues --- 0.14971 0.15062 0.15340 0.15571 0.15686 Eigenvalues --- 0.15814 0.15902 0.16043 0.16092 0.16423 Eigenvalues --- 0.17241 0.18070 0.18840 0.19253 0.20127 Eigenvalues --- 0.20523 0.21638 0.22110 0.22367 0.22520 Eigenvalues --- 0.22809 0.23083 0.23395 0.23612 0.23893 Eigenvalues --- 0.24027 0.24978 0.25161 0.25626 0.26394 Eigenvalues --- 0.27112 0.27656 0.28362 0.29573 0.30558 Eigenvalues --- 0.31815 0.33051 0.33527 0.33786 0.34249 Eigenvalues --- 0.34360 0.34663 0.35016 0.35374 0.35478 Eigenvalues --- 0.35540 0.35598 0.35711 0.35877 0.35930 Eigenvalues --- 0.36121 0.36531 0.36775 0.37261 0.37624 Eigenvalues --- 0.37737 0.38830 0.39310 0.40778 0.41382 Eigenvalues --- 0.42390 0.42598 0.43572 0.43895 0.44203 Eigenvalues --- 0.45405 0.46092 0.46400 0.46979 0.47862 Eigenvalues --- 0.48413 0.49203 0.49764 0.51378 0.51714 Eigenvalues --- 0.52929 0.53304 0.55443 0.55981 0.57331 Eigenvalues --- 0.61687 0.66091 1.28408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-6.82292638D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.00733 -0.00733 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 -0.00000 0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 -0.00000 -0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 0.00000 -0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 -0.00000 0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 0.00000 0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 0.00000 -0.00000 0.00000 0.00000 1.84004 R7 2.55414 0.00000 -0.00000 0.00000 0.00000 2.55414 R8 2.54570 0.00000 -0.00000 0.00000 0.00000 2.54570 R9 2.72666 0.00000 0.00000 0.00000 0.00000 2.72666 R10 2.48936 0.00000 0.00000 0.00000 0.00000 2.48936 R11 2.56827 -0.00000 -0.00000 -0.00000 -0.00000 2.56826 R12 2.48546 -0.00000 -0.00000 0.00000 0.00000 2.48546 R13 2.45421 -0.00000 -0.00000 0.00000 0.00000 2.45421 R14 2.60921 -0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 0.00000 -0.00000 0.00000 0.00000 2.04206 R18 2.93059 0.00000 0.00000 -0.00000 -0.00000 2.93058 R19 2.06057 -0.00000 -0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 0.00000 -0.00000 0.00000 2.05881 R21 2.95057 -0.00000 0.00000 0.00000 0.00000 2.95057 R22 2.87829 0.00000 0.00000 0.00000 0.00000 2.87829 R23 2.89797 0.00000 0.00000 0.00000 0.00000 2.89797 R24 2.84359 0.00000 0.00000 -0.00000 0.00000 2.84359 R25 2.06385 0.00000 0.00000 -0.00000 -0.00000 2.06385 R26 2.06136 -0.00000 -0.00000 0.00000 0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 0.00000 0.00000 2.06258 R29 2.57710 -0.00000 0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 -0.00000 0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00039 D98 -3.13678 -0.00000 0.00000 0.00000 0.00000 -3.13677 D99 3.13962 0.00000 -0.00000 -0.00000 -0.00000 3.13962 D100 0.00323 -0.00000 0.00000 -0.00000 0.00000 0.00323 D101 -3.11103 -0.00000 -0.00000 -0.00000 -0.00000 -3.11104 D102 0.01925 -0.00000 -0.00000 -0.00000 -0.00000 0.01924 D103 -0.00133 0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D104 3.12895 0.00000 -0.00000 -0.00000 -0.00000 3.12895 D105 -0.02425 0.00000 0.00000 -0.00000 0.00000 -0.02425 D106 3.10847 0.00000 0.00000 0.00000 0.00000 3.10848 D107 -3.13342 -0.00000 0.00000 -0.00000 0.00000 -3.13342 D108 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00069 D109 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14078 D110 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D111 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D112 -3.12774 0.00000 0.00000 -0.00000 -0.00000 -3.12774 D113 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D114 -0.00177 0.00000 0.00000 -0.00000 -0.00000 -0.00178 D115 -0.00148 -0.00000 -0.00000 0.00000 0.00000 -0.00148 D116 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D117 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D118 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14122 D119 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D120 0.00162 -0.00000 0.00000 0.00000 0.00000 0.00162 D121 3.13450 0.00000 -0.00000 0.00000 0.00000 3.13450 D122 0.00165 0.00000 -0.00000 -0.00000 -0.00000 0.00165 D123 -0.00727 -0.00000 -0.00000 0.00000 0.00000 -0.00727 D124 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-8.081578D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003744 7.876429 6.631053 2 9 0 -2.037019 10.798958 2.859963 3 9 0 2.342053 9.516993 -0.057538 4 8 0 1.068435 8.394022 4.422445 5 7 0 1.132556 11.116142 5.112536 6 7 0 2.111679 10.809795 5.992466 7 7 0 2.806433 12.409976 4.556668 8 7 0 -0.505582 7.375511 6.475068 9 7 0 3.789892 4.382630 12.017847 10 6 0 3.088129 11.611708 5.619907 11 6 0 1.571733 12.064847 4.262927 12 6 0 -0.112501 10.386971 5.120442 13 6 0 -0.073882 9.166379 4.164599 14 6 0 -1.363303 8.305003 4.347136 15 6 0 -1.347236 7.085106 3.417973 16 6 0 -1.492526 7.846447 5.774490 17 6 0 -2.215693 7.206385 8.006594 18 6 0 -0.890200 7.013085 7.750665 19 6 0 3.003245 4.831844 11.298728 20 6 0 0.112398 6.461229 8.677421 21 6 0 -0.129358 6.399417 10.053029 22 6 0 0.812273 5.864655 10.914069 23 6 0 2.024245 5.386517 10.408627 24 6 0 2.280188 5.453589 9.037264 25 6 0 1.330356 5.987017 8.182934 26 6 0 0.038767 9.658096 2.727438 27 6 0 1.154997 9.346330 1.957282 28 6 0 1.257117 9.832082 0.665134 29 6 0 0.283165 10.631330 0.093040 30 6 0 -0.835660 10.950726 0.851994 31 6 0 -0.934585 10.461738 2.140522 32 1 0 4.037358 11.627598 6.135799 33 1 0 0.962416 12.462182 3.463818 34 1 0 0.964555 8.014204 5.312982 35 1 0 -2.224904 8.931467 4.106373 36 1 0 -2.763576 6.975291 8.907119 37 1 0 -1.054963 6.790308 10.460664 38 1 0 0.620323 5.822106 11.979955 39 1 0 3.222324 5.085671 8.647633 40 1 0 1.524191 6.036224 7.118627 41 1 0 1.941975 8.734629 2.376190 42 1 0 0.407195 10.991254 -0.920826 43 1 0 -1.632920 11.572119 0.462386 44 1 0 -0.928004 11.056617 4.845634 45 1 0 -0.261635 10.050353 6.145820 46 1 0 -0.449623 6.493840 3.603963 47 1 0 -2.225851 6.459159 3.588480 48 1 0 -1.344595 7.399029 2.372624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867942 0.000000 3 F 8.718156 5.415858 0.000000 4 O 4.661383 4.227163 4.790972 0.000000 5 N 5.469060 3.901397 5.545253 2.808963 0.000000 6 N 5.931272 5.198499 6.190878 3.064194 1.351594 7 N 7.655996 5.378960 5.465885 4.377961 2.187432 8 N 2.552659 5.209057 7.441096 2.779956 4.304917 9 N 9.347603 12.609084 13.201244 9.010424 10.004246 10 C 7.217039 5.877499 6.097364 3.983288 2.080211 11 C 6.639719 4.073557 5.074581 3.708600 1.347128 12 C 4.116315 2.997210 5.795963 2.419433 1.442886 13 C 4.041220 2.867280 4.877101 1.402821 2.481059 14 C 2.844469 2.980837 5.882154 2.434532 3.836359 15 C 3.700553 3.818360 5.621752 2.925352 5.026943 16 C 1.737348 4.184288 7.176857 2.947268 4.245014 17 C 1.721074 6.279038 9.546842 5.004209 5.905298 18 C 2.542826 6.290230 8.813913 4.101255 5.280752 19 C 8.193936 11.498846 12.302543 7.982222 9.014479 20 C 3.987575 7.568269 9.518853 4.770170 5.951247 21 C 4.706759 8.644960 10.865115 6.092343 6.946106 22 C 6.078935 9.865822 11.664303 6.971693 7.831889 23 C 6.763904 10.137589 11.256218 6.767055 7.853171 24 C 6.291260 9.239605 9.961451 5.604556 6.984630 25 C 4.976207 7.926412 9.021621 4.472534 5.981170 26 C 5.260173 2.372344 3.616784 2.351839 3.001827 27 C 6.426498 3.621316 2.344723 2.644127 3.617784 28 C 7.587602 4.074733 1.341127 4.027530 4.630735 29 C 7.819135 3.614861 2.345941 4.936187 5.113888 30 C 6.895608 2.344831 3.602874 4.786484 4.696111 31 C 5.579436 1.358923 4.057138 3.673514 3.678883 32 H 7.993351 6.950957 6.759153 4.712335 3.121943 33 H 6.840390 3.482464 4.793484 4.180924 2.135191 34 H 4.183741 4.773008 5.744420 0.973710 3.112944 35 H 2.844944 2.253078 6.207905 3.351839 4.130097 36 H 2.459717 7.191413 10.625101 6.067076 6.835595 37 H 4.432079 8.648952 11.384512 6.598546 7.218071 38 H 6.779739 10.724028 12.708965 7.995719 8.686233 39 H 7.114693 9.685013 9.807727 5.782443 7.295932 40 H 4.911851 7.314511 8.017605 3.610585 5.475704 41 H 6.580312 4.508645 2.587506 2.250831 3.716766 42 H 8.852544 4.506165 2.581160 5.977742 6.078092 43 H 7.320501 2.551362 4.504916 5.751493 5.429518 44 H 4.196429 2.288928 6.091372 3.354738 2.078626 45 H 3.532784 3.809102 6.748727 2.735423 2.036504 46 H 4.195040 4.648377 5.508130 2.566146 5.113195 47 H 3.445435 4.404572 6.596176 3.910436 5.940466 48 H 4.595096 3.503779 4.897227 3.318808 5.240260 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344798 6.324203 0.000000 9 N 8.968281 11.003393 7.624358 0.000000 10 C 1.317315 1.359067 5.620625 9.679136 0.000000 11 C 2.204088 1.315250 5.585578 11.138918 2.084752 12 C 2.426146 3.595910 3.325420 9.942584 3.463161 13 C 3.289163 4.355554 2.954969 9.974293 4.253924 14 C 4.588747 5.855033 2.475427 10.038937 5.689419 15 C 5.697843 6.848637 3.184108 10.375514 6.709031 16 C 4.671108 6.386700 1.298711 8.881525 5.931567 17 C 5.980588 8.012559 2.301882 7.754405 7.296141 18 C 5.149520 7.279639 1.380737 6.857944 6.443180 19 C 8.042835 10.145057 6.484582 1.156607 8.844363 20 C 5.487817 7.721789 2.463366 5.385442 6.688109 21 C 6.400145 8.657694 3.727749 4.825812 7.561268 22 C 7.096833 9.339938 4.870745 3.504417 8.138568 23 C 6.994431 9.175305 5.082225 2.591311 7.925698 24 C 6.163452 8.291200 4.244897 3.508566 7.088972 25 C 5.354233 7.522168 2.866250 4.830107 6.426198 26 C 4.035318 4.310325 4.421679 11.323126 4.634823 27 C 4.397690 4.343958 5.201157 11.523713 4.720567 28 C 5.483308 4.918328 6.549594 12.845060 5.573997 29 C 6.178879 5.427194 7.207826 13.912024 6.274968 30 C 5.927152 5.396190 6.671587 13.755431 6.210154 31 C 4.923245 4.860926 5.338270 12.523489 5.441579 32 H 2.097042 2.149639 6.231665 9.335378 1.080478 33 H 3.231911 2.144166 6.090719 12.101454 3.144946 34 H 3.097244 4.825695 1.979816 8.131794 4.188771 35 H 5.088361 6.133281 3.314782 10.929827 6.140260 36 H 6.853229 8.915561 3.342692 7.703666 8.157486 37 H 6.793283 9.019324 4.065619 5.629774 7.990246 38 H 7.934180 10.162888 5.829624 3.481336 8.947612 39 H 6.406953 8.399667 4.884740 3.489232 7.195435 40 H 4.939672 6.988024 2.515519 5.645364 5.981478 41 H 4.172837 4.360039 4.963721 10.738540 4.484746 42 H 7.122626 6.145897 8.282874 14.917299 7.096024 43 H 6.721975 6.096966 7.418541 14.650062 6.992130 44 H 3.258192 3.982600 4.047720 10.873881 4.127584 45 H 2.496575 4.184049 2.706048 9.111457 3.733006 46 H 5.558119 6.819840 3.003950 9.655265 6.540053 47 H 6.597072 7.853247 3.483018 10.561978 7.675535 48 H 6.056601 6.863721 4.187427 11.335429 6.923912 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334491 1.550798 0.000000 14 C 4.770530 2.548941 1.561376 0.000000 15 C 5.833707 3.914752 2.551583 1.533541 0.000000 16 C 5.428573 2.964205 2.519231 1.504763 2.480709 17 C 7.208627 4.782198 4.815585 3.914737 4.671656 18 C 6.614056 4.348103 4.261798 3.671089 4.357326 19 C 10.191568 8.873473 8.896780 8.913709 9.279556 20 C 7.281343 5.302276 5.264798 4.932400 5.493773 21 C 8.277445 6.342814 6.506364 6.140937 6.780661 22 C 9.124520 7.407608 7.565844 7.335738 7.895849 23 C 9.087051 7.585191 7.594563 7.532245 7.944893 24 C 8.185655 6.738302 6.562722 6.588088 6.884510 25 C 7.236349 5.551602 5.312932 5.228978 5.574957 26 C 3.240395 2.506115 1.523124 2.533788 3.003018 27 C 3.588872 3.563014 2.532740 3.624583 3.675312 28 C 4.245978 4.693988 3.802758 4.770294 4.680454 29 C 4.593837 5.048865 4.341792 5.120546 5.127289 30 C 4.321026 4.365825 3.838952 4.415232 4.667866 31 C 3.654612 3.092141 2.552577 3.115196 3.633704 32 H 3.127003 4.448757 5.181266 6.588330 7.550805 33 H 1.080610 2.864673 3.525240 4.844724 5.852310 34 H 4.228356 2.612881 1.929934 2.536996 3.130281 35 H 4.925142 2.758455 2.164594 1.092144 2.157138 36 H 8.140455 5.745144 5.875953 4.952004 5.669991 37 H 8.551739 6.507087 6.800638 6.305918 7.054915 38 H 9.971436 8.272118 8.529119 8.267979 8.875471 39 H 8.405891 7.187901 6.900344 7.063028 7.226892 40 H 6.670950 5.059694 4.591077 4.600668 4.800009 41 H 3.845413 3.805526 2.729192 3.872217 3.824283 42 H 5.420336 6.093617 5.424311 6.172684 6.095999 43 H 4.995667 5.041204 4.682367 5.083111 5.380557 44 H 2.757673 1.090408 2.183193 2.830082 4.241093 45 H 3.311300 1.089473 2.177590 2.737734 4.172813 46 H 5.962905 4.191639 2.756440 2.160424 1.090824 47 H 6.804430 4.716022 3.505984 2.174095 1.092175 48 H 5.817910 4.242212 2.819470 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432065 0.000000 18 C 2.227680 1.363743 0.000000 19 C 7.734144 6.611649 5.701357 0.000000 20 C 3.594665 2.534812 1.472625 4.228846 0.000000 21 C 4.717841 3.031813 2.501270 3.717828 1.398058 22 C 5.971170 4.407066 3.771529 2.452553 2.418330 23 C 6.316182 5.201803 4.266670 1.434706 2.794144 24 C 5.532164 4.934321 3.760150 2.454301 2.417466 25 C 4.150512 3.753987 2.484058 3.720370 1.397433 26 C 3.861536 6.242033 5.752554 10.273648 6.754827 27 C 4.881609 7.248110 6.571922 10.538463 7.387225 28 C 6.132602 8.535323 7.922277 11.879590 8.767541 29 C 6.571722 8.977688 8.550305 12.907374 9.545182 30 C 5.856534 8.192246 7.943529 12.700872 9.071477 31 C 4.511848 6.830034 6.585505 11.448796 7.735069 32 H 6.708745 7.883378 6.941351 8.596946 6.968251 33 H 5.715851 7.639410 7.176482 11.125324 7.994724 34 H 2.505669 4.245244 3.222523 7.079041 3.802282 35 H 2.120439 4.264706 4.329260 9.791343 5.697327 36 H 3.491110 1.079132 2.201897 6.600786 2.930571 37 H 4.823600 2.746429 2.724127 4.583337 2.156613 38 H 6.860750 5.074132 4.646182 2.668896 3.401940 39 H 6.173058 5.872001 4.629507 2.672214 3.400690 40 H 3.766191 4.018021 2.680115 4.594712 2.145607 41 H 4.912546 7.164020 6.314263 9.796413 6.944149 42 H 7.637147 10.045079 9.628283 13.928220 10.617645 43 H 6.489899 8.735807 8.628756 13.577615 9.831283 44 H 3.389196 5.145299 4.979034 9.790042 6.073106 45 H 2.551506 3.920329 3.492223 8.027747 4.408028 46 H 2.761952 4.796863 4.202245 8.596158 5.104597 47 H 2.690906 4.480869 4.406199 9.457247 5.600423 48 H 3.434350 5.704169 5.410985 10.255217 6.538560 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780699 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407445 1.384416 0.000000 26 C 8.019448 9.055906 9.010504 7.906691 6.701303 27 C 8.710625 9.615797 9.373417 8.157551 7.076332 28 C 10.091486 10.999047 10.737187 9.503180 8.444359 29 C 10.829619 11.836208 11.702596 10.525980 9.386833 30 C 10.289428 11.394260 11.422290 10.340487 9.114423 31 C 8.930768 10.057823 10.142687 9.109411 7.852632 32 H 7.748554 8.151352 7.826926 7.044468 6.582915 33 H 9.020354 9.952695 9.971103 9.050978 8.020798 34 H 5.125644 6.001327 5.830375 4.707219 3.532693 35 H 6.794506 8.060676 8.386915 7.530284 6.158572 36 H 2.929820 4.248301 5.263265 5.269922 4.273338 37 H 1.084300 2.132834 3.384503 3.864728 3.394566 38 H 2.146707 1.083867 2.151699 3.398587 3.866357 39 H 3.864562 3.398808 2.151046 1.083880 2.146605 40 H 3.387750 3.865443 3.390616 2.142934 1.082932 41 H 8.287189 9.077905 8.702681 7.433002 6.453040 42 H 11.907912 12.903909 12.743015 11.547182 10.429433 43 H 10.999908 12.156964 12.270461 11.237320 9.979039 44 H 7.031665 8.173795 8.474237 7.697804 6.476002 45 H 5.349123 6.435025 6.719236 5.995962 4.816116 46 H 6.457705 7.444858 7.324592 6.168854 4.938843 47 H 6.796268 7.952854 8.107298 7.141765 5.829111 48 H 7.839940 8.942185 8.942965 7.832064 6.550484 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401613 1.384207 0.000000 29 C 2.819037 2.426255 1.383716 0.000000 30 C 2.439837 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611114 5.565266 6.393887 7.183415 7.219630 33 H 3.042742 3.466305 3.851870 3.895580 3.512719 34 H 3.200704 3.615460 4.999277 5.878898 5.635987 35 H 2.748392 4.026715 4.977720 5.028597 4.074112 36 H 7.296508 8.323297 9.605079 10.016848 9.187273 37 H 8.320051 9.150119 10.514300 11.136951 10.472999 38 H 10.033051 10.637669 12.021256 12.827356 12.339131 39 H 8.129627 8.196820 9.492669 10.610092 10.565893 40 H 5.882770 6.142685 7.491824 8.486107 8.306137 41 H 2.144380 1.081201 2.145028 3.400279 3.866460 42 H 3.901651 3.398307 2.140401 1.082983 2.165462 43 H 3.404185 3.867988 3.379519 2.166306 1.083303 44 H 2.716112 3.950513 4.873481 4.922901 3.996111 45 H 3.453903 4.477315 5.691412 6.104956 5.400442 46 H 3.319539 3.663750 4.763773 5.475617 5.252256 47 H 4.012865 4.735683 5.661592 5.993352 5.440143 48 H 2.672633 3.195693 3.950212 4.277134 3.896907 31 32 33 34 35 31 C 0.000000 32 H 6.483956 0.000000 33 H 3.058021 4.158279 0.000000 34 H 4.434147 4.814121 4.817045 0.000000 35 H 2.805570 7.113621 4.799773 3.531278 0.000000 36 H 7.828624 8.693496 8.580123 5.281678 5.211905 37 H 9.094979 8.248367 9.230158 5.663480 6.806639 38 H 10.989011 8.918185 10.804269 7.026544 8.930663 39 H 9.408745 7.054814 9.294732 4.979330 8.067557 40 H 7.100160 6.208495 7.413916 2.736046 5.613538 41 H 3.363486 5.185996 4.004637 3.177910 4.516099 42 H 3.384172 7.961092 4.658004 6.930646 6.036837 43 H 2.129966 8.021393 4.066518 6.552398 4.538956 44 H 2.769757 5.161915 2.731065 3.613374 2.597059 45 H 4.082219 4.579207 3.808983 2.518544 3.043957 46 H 4.256884 7.273147 6.134704 2.689267 3.057133 47 H 4.447987 8.510545 6.798299 3.945981 2.525970 48 H 3.098737 7.810743 5.669966 3.788974 2.475721 36 37 38 39 40 36 H 0.000000 37 H 2.316696 0.000000 38 H 4.714120 2.460131 0.000000 39 H 6.282436 4.948541 4.291517 0.000000 40 H 4.739778 4.288344 4.949277 2.474888 0.000000 41 H 8.239570 8.838594 10.122344 7.367849 5.472352 42 H 11.080174 12.219827 13.899485 11.591216 9.509617 43 H 9.681050 11.097986 13.068823 11.517190 9.215151 44 H 6.043361 7.053089 8.983092 8.205645 6.031923 45 H 4.831200 5.465816 7.258998 6.560877 4.499862 46 H 5.806000 6.889752 8.470730 6.395682 4.056873 47 H 5.370611 6.979080 8.883884 7.560696 5.167555 48 H 6.700200 8.116084 9.932190 8.098402 5.710667 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949128 2.532341 0.000000 44 H 4.441459 5.919383 4.469397 0.000000 45 H 4.560387 7.160316 6.041325 1.774006 0.000000 46 H 3.499757 6.436970 6.087578 4.752845 4.375519 47 H 4.900835 6.914236 6.022158 4.939784 4.826470 48 H 3.547588 5.178771 4.598567 4.434781 4.737017 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338051 0.0735400 0.0655826 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1337398763 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0926333279 Hartrees. 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-44707.chk" B after Tr= -0.000024 -0.000008 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001246 -0.000000010 -0.000000656 2 9 -0.000000181 0.000000055 0.000000164 3 9 0.000000532 0.000000415 0.000000237 4 8 0.000000649 -0.000000632 -0.000000162 5 7 0.000000178 0.000001008 -0.000000384 6 7 -0.000000351 0.000000188 -0.000000434 7 7 -0.000001300 0.000000658 0.000000278 8 7 -0.000000510 -0.000000885 0.000000726 9 7 -0.000000858 0.000000651 -0.000000296 10 6 -0.000000216 -0.000000351 0.000001168 11 6 -0.000000337 -0.000000646 -0.000000103 12 6 -0.000000537 0.000000395 0.000000533 13 6 -0.000000640 -0.000000075 0.000000221 14 6 0.000000714 0.000000072 -0.000000187 15 6 0.000000228 -0.000000383 -0.000000177 16 6 0.000000694 -0.000000681 0.000000700 17 6 0.000000298 -0.000000444 -0.000000368 18 6 0.000001269 0.000000579 -0.000001745 19 6 0.000000849 -0.000000669 0.000000594 20 6 0.000000419 -0.000000276 -0.000000785 21 6 -0.000000143 0.000000049 0.000000142 22 6 0.000000007 -0.000000081 0.000000149 23 6 -0.000000379 0.000000131 -0.000000342 24 6 -0.000000417 0.000000291 -0.000000186 25 6 -0.000000313 -0.000000212 0.000000281 26 6 0.000001079 0.000000239 0.000000510 27 6 0.000000234 0.000000078 0.000000078 28 6 -0.000000474 0.000000189 -0.000000132 29 6 0.000000707 0.000000262 0.000000426 30 6 0.000000450 -0.000000176 0.000000124 31 6 -0.000000061 -0.000000154 -0.000000586 32 1 0.000000099 0.000000168 0.000000437 33 1 -0.000000035 0.000000005 0.000000411 34 1 0.000000063 0.000000369 -0.000000366 35 1 -0.000000368 0.000000248 -0.000000474 36 1 -0.000000173 -0.000000394 -0.000000067 37 1 -0.000000483 -0.000000271 -0.000000190 38 1 -0.000000369 -0.000000199 0.000000017 39 1 -0.000000068 0.000000264 0.000000238 40 1 -0.000000044 0.000000121 0.000000406 41 1 0.000000055 0.000000209 0.000000196 42 1 0.000000214 0.000000108 0.000000141 43 1 0.000000083 -0.000000048 -0.000000052 44 1 -0.000000274 0.000000076 -0.000000173 45 1 0.000000024 0.000000082 0.000000002 46 1 0.000000307 0.000000055 -0.000000120 47 1 0.000000294 -0.000000235 -0.000000220 48 1 0.000000329 -0.000000139 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001745 RMS 0.000000458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001942 RMS 0.000000285 Search for a local minimum. Step number 147 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 49 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 DE= 6.96D-11 DEPred=-8.08D-12 R=-8.61D+00 Trust test=-8.61D+00 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00221 0.00272 0.00318 0.00428 0.00488 Eigenvalues --- 0.00590 0.00856 0.01057 0.01133 0.01314 Eigenvalues --- 0.01587 0.01639 0.01660 0.01851 0.01877 Eigenvalues --- 0.01989 0.02033 0.02104 0.02130 0.02159 Eigenvalues --- 0.02181 0.02211 0.02225 0.02259 0.02272 Eigenvalues --- 0.02314 0.02388 0.02401 0.02554 0.02722 Eigenvalues --- 0.02949 0.03266 0.03835 0.04155 0.04566 Eigenvalues --- 0.04789 0.04983 0.05172 0.05307 0.05466 Eigenvalues --- 0.05580 0.05866 0.05970 0.06615 0.07098 Eigenvalues --- 0.07383 0.08279 0.08766 0.08958 0.11783 Eigenvalues --- 0.11944 0.12708 0.13548 0.14632 0.14864 Eigenvalues --- 0.14983 0.15355 0.15519 0.15622 0.15807 Eigenvalues --- 0.15853 0.15953 0.15976 0.16137 0.17449 Eigenvalues --- 0.17937 0.18718 0.19000 0.20004 0.20058 Eigenvalues --- 0.20829 0.21366 0.21957 0.22064 0.22285 Eigenvalues --- 0.22718 0.23070 0.23350 0.23548 0.23965 Eigenvalues --- 0.24354 0.25003 0.25555 0.25860 0.26943 Eigenvalues --- 0.27323 0.28300 0.28988 0.30352 0.30895 Eigenvalues --- 0.31995 0.32503 0.33561 0.33663 0.34175 Eigenvalues --- 0.34395 0.34623 0.34978 0.35382 0.35537 Eigenvalues --- 0.35550 0.35599 0.35772 0.35911 0.36033 Eigenvalues --- 0.36415 0.36640 0.37052 0.37148 0.37685 Eigenvalues --- 0.38217 0.38472 0.39433 0.40170 0.41170 Eigenvalues --- 0.41819 0.43093 0.43513 0.44365 0.44784 Eigenvalues --- 0.45484 0.46324 0.46549 0.47381 0.47773 Eigenvalues --- 0.48038 0.48798 0.49367 0.51093 0.51336 Eigenvalues --- 0.52700 0.53916 0.55392 0.55595 0.57203 Eigenvalues --- 0.61859 0.62438 1.26753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-6.49983497D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21073098D-03 Quartic linear search produced a step of -0.93189. Iteration 1 RMS(Cart)= 0.00002927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 0.00000 0.00000 3.28311 R2 3.25236 0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 0.00000 0.00000 -0.00000 0.00000 2.56799 R4 2.53436 0.00000 0.00000 -0.00000 0.00000 2.53436 R5 2.65095 0.00000 0.00000 -0.00000 0.00000 2.65095 R6 1.84004 -0.00000 -0.00000 0.00000 -0.00000 1.84004 R7 2.55414 -0.00000 -0.00000 0.00000 0.00000 2.55414 R8 2.54570 -0.00000 -0.00000 0.00000 -0.00000 2.54570 R9 2.72666 -0.00000 -0.00000 0.00000 -0.00000 2.72666 R10 2.48936 -0.00000 -0.00000 0.00000 -0.00000 2.48936 R11 2.56826 0.00000 0.00000 -0.00000 0.00000 2.56827 R12 2.48546 -0.00000 -0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 -0.00000 -0.00000 -0.00000 -0.00000 2.45421 R14 2.60921 -0.00000 -0.00000 -0.00000 -0.00001 2.60921 R15 2.18567 -0.00000 -0.00000 0.00000 0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R18 2.93058 0.00000 0.00000 0.00000 0.00000 2.93059 R19 2.06057 0.00000 0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 -0.00000 -0.00000 2.05880 R21 2.95057 -0.00000 -0.00000 0.00000 0.00000 2.95057 R22 2.87829 -0.00000 -0.00000 0.00000 -0.00000 2.87829 R23 2.89797 0.00000 -0.00000 0.00000 0.00000 2.89797 R24 2.84359 -0.00000 -0.00000 0.00000 0.00000 2.84359 R25 2.06385 0.00000 0.00000 0.00000 0.00000 2.06386 R26 2.06136 -0.00000 -0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 0.00000 0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 0.00000 0.00000 -0.00000 0.00000 2.03926 R31 2.78286 -0.00000 0.00000 -0.00000 -0.00000 2.78286 R32 2.71120 0.00000 0.00000 0.00000 0.00000 2.71120 R33 2.64195 0.00000 0.00000 -0.00000 0.00000 2.64195 R34 2.64077 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 0.00000 0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 0.00000 0.00000 -0.00000 0.00000 2.04903 R37 2.64086 0.00000 -0.00000 0.00000 0.00000 2.64086 R38 2.04821 0.00000 -0.00000 0.00000 0.00000 2.04821 R39 2.63929 -0.00000 -0.00000 0.00000 -0.00000 2.63929 R40 2.61617 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 -0.00000 -0.00000 -0.00000 -0.00000 2.04824 R42 2.04645 -0.00000 -0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 -0.00000 -0.00000 0.00000 -0.00000 2.62958 R44 2.63054 0.00000 -0.00000 0.00000 0.00000 2.63054 R45 2.61577 -0.00000 -0.00000 0.00000 0.00000 2.61577 R46 2.04317 -0.00000 -0.00000 0.00000 0.00000 2.04317 R47 2.61484 -0.00000 -0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 -0.00000 0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 -0.00000 -0.00000 2.61111 R51 2.04715 0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55984 -0.00000 -0.00000 -0.00000 -0.00000 1.55983 A2 1.87129 -0.00000 0.00000 -0.00000 -0.00000 1.87129 A3 1.91139 0.00000 0.00000 0.00000 0.00000 1.91139 A4 2.10248 -0.00000 -0.00000 0.00000 -0.00000 2.10248 A5 2.26615 0.00000 0.00000 -0.00000 -0.00000 2.26615 A6 1.78736 0.00000 0.00000 -0.00000 -0.00000 1.78736 A7 1.78766 0.00000 0.00000 0.00000 0.00000 1.78767 A8 1.96260 -0.00000 -0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 -0.00000 -0.00000 0.00000 -0.00000 2.00995 A10 2.12365 0.00000 0.00000 -0.00000 0.00000 2.12365 A11 2.14956 0.00000 0.00000 -0.00000 0.00000 2.14956 A12 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 0.00000 0.00000 -0.00000 -0.00000 2.14303 A14 2.21180 0.00000 -0.00000 0.00000 0.00000 2.21180 A15 1.95291 -0.00000 -0.00000 0.00000 -0.00000 1.95291 A16 1.91093 0.00000 0.00000 -0.00000 -0.00000 1.91093 A17 1.85398 -0.00000 -0.00000 0.00000 -0.00000 1.85398 A18 1.92479 0.00000 -0.00000 -0.00000 -0.00000 1.92479 A19 1.91805 0.00000 0.00000 0.00000 0.00000 1.91806 A20 1.90135 0.00000 0.00000 -0.00000 0.00000 1.90135 A21 1.91807 0.00000 0.00000 0.00000 0.00000 1.91807 A22 1.92542 -0.00000 -0.00000 0.00000 0.00000 1.92542 A23 1.86602 -0.00000 -0.00000 0.00000 -0.00000 1.86601 A24 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A25 1.90638 -0.00000 -0.00000 0.00000 -0.00000 1.90637 A26 1.92782 0.00000 0.00000 -0.00000 0.00000 1.92782 A27 1.93838 0.00000 0.00000 -0.00000 0.00000 1.93838 A28 1.92829 -0.00000 -0.00000 -0.00000 -0.00001 1.92829 A29 1.88523 -0.00000 0.00000 -0.00000 -0.00000 1.88523 A30 1.91051 -0.00000 -0.00000 0.00000 -0.00000 1.91051 A31 1.90815 -0.00000 0.00000 0.00000 0.00000 1.90815 A32 1.89248 0.00000 0.00000 0.00000 0.00000 1.89248 A33 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A34 1.93145 0.00000 0.00000 -0.00000 -0.00000 1.93145 A35 1.93000 0.00000 0.00000 -0.00000 -0.00000 1.92999 A36 1.90149 0.00000 -0.00000 0.00000 0.00000 1.90150 A37 1.89358 0.00000 -0.00000 0.00000 0.00000 1.89358 A38 1.89263 -0.00000 -0.00000 0.00000 0.00000 1.89263 A39 1.98376 0.00000 0.00000 0.00000 0.00000 1.98376 A40 2.13780 0.00000 0.00000 0.00000 0.00000 2.13780 A41 2.16148 -0.00000 -0.00000 -0.00000 -0.00000 2.16148 A42 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A43 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A44 2.23918 -0.00000 -0.00000 0.00000 -0.00000 2.23918 A45 1.98987 0.00000 0.00000 0.00000 0.00000 1.98988 A46 2.08302 0.00000 0.00000 -0.00000 0.00000 2.08302 A47 2.21023 -0.00000 -0.00000 0.00000 -0.00000 2.21023 A48 2.11537 -0.00000 -0.00000 0.00000 0.00000 2.11537 A49 2.09193 -0.00000 -0.00000 0.00000 -0.00000 2.09193 A50 2.07588 0.00000 0.00000 -0.00000 0.00000 2.07588 A51 2.10804 -0.00000 -0.00000 0.00000 0.00000 2.10804 A52 2.09622 -0.00000 -0.00000 0.00000 0.00000 2.09622 A53 2.07874 0.00000 0.00000 -0.00000 -0.00000 2.07874 A54 2.09142 -0.00000 -0.00000 -0.00000 -0.00000 2.09142 A55 2.10213 0.00000 -0.00000 0.00000 0.00000 2.10213 A56 2.08959 0.00000 0.00000 0.00000 0.00000 2.08960 A57 2.09402 0.00000 -0.00000 0.00000 -0.00000 2.09402 A58 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09750 A59 2.09166 0.00000 0.00000 -0.00000 0.00000 2.09166 A60 2.09290 0.00000 0.00000 -0.00000 0.00000 2.09290 A61 2.08973 -0.00000 -0.00000 -0.00000 -0.00000 2.08973 A62 2.10055 -0.00000 0.00000 0.00000 0.00000 2.10055 A63 2.10640 0.00000 -0.00000 0.00000 0.00000 2.10640 A64 2.08100 -0.00000 -0.00000 0.00000 -0.00000 2.08099 A65 2.09578 0.00000 0.00000 -0.00000 -0.00000 2.09578 A66 2.10508 -0.00000 0.00000 -0.00000 -0.00000 2.10508 A67 2.13234 0.00000 -0.00000 0.00000 -0.00000 2.13234 A68 2.04530 0.00000 -0.00000 0.00000 0.00000 2.04530 A69 2.09118 -0.00000 0.00000 -0.00000 -0.00000 2.09118 A70 2.09001 -0.00000 -0.00000 0.00000 -0.00000 2.09001 A71 2.10194 0.00000 0.00000 -0.00000 0.00000 2.10194 A72 2.07174 -0.00000 -0.00000 -0.00000 -0.00000 2.07174 A73 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A74 2.13734 0.00000 0.00000 -0.00000 0.00000 2.13734 A75 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 A76 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A77 2.12621 -0.00000 -0.00000 0.00000 -0.00000 2.12621 A78 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A79 2.12719 0.00000 -0.00000 0.00000 0.00000 2.12719 A80 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A81 2.07980 0.00000 0.00000 -0.00000 -0.00000 2.07980 A82 2.05327 0.00000 0.00000 0.00000 0.00000 2.05327 A83 2.15009 -0.00000 -0.00000 -0.00000 -0.00000 2.15009 A84 3.13951 -0.00000 -0.00000 -0.00000 -0.00001 3.13950 A85 3.14454 -0.00000 -0.00000 -0.00000 -0.00001 3.14453 D1 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 D2 3.12332 0.00000 0.00001 -0.00000 0.00001 3.12333 D3 0.00786 -0.00000 -0.00000 0.00000 0.00000 0.00786 D4 -3.11157 -0.00000 -0.00000 -0.00000 -0.00000 -3.11158 D5 1.15829 0.00000 -0.00001 -0.00001 -0.00001 1.15827 D6 -0.96100 0.00000 -0.00001 -0.00001 -0.00001 -0.96101 D7 -3.05786 -0.00000 -0.00001 -0.00001 -0.00002 -3.05787 D8 0.00897 0.00000 0.00000 -0.00000 0.00000 0.00897 D9 3.07335 0.00000 0.00000 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0.00000 3.14122 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D121 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D122 0.00165 0.00000 0.00000 -0.00000 0.00000 0.00165 D123 -0.00727 -0.00000 -0.00000 -0.00000 -0.00000 -0.00727 D124 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-6.157731D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003747 7.876442 6.631052 2 9 0 -2.037012 10.798962 2.859973 3 9 0 2.342069 9.517018 -0.057523 4 8 0 1.068431 8.394002 4.422437 5 7 0 1.132545 11.116125 5.112545 6 7 0 2.111679 10.809764 5.992458 7 7 0 2.806408 12.409977 4.556683 8 7 0 -0.505591 7.375485 6.475051 9 7 0 3.789906 4.382681 12.017849 10 6 0 3.088122 11.611687 5.619902 11 6 0 1.571707 12.064847 4.262947 12 6 0 -0.112509 10.386949 5.120451 13 6 0 -0.073885 9.166362 4.164598 14 6 0 -1.363308 8.304985 4.347125 15 6 0 -1.347234 7.085087 3.417964 16 6 0 -1.492534 7.846431 5.774479 17 6 0 -2.215691 7.206398 8.006592 18 6 0 -0.890203 7.013079 7.750653 19 6 0 3.003255 4.831875 11.298721 20 6 0 0.112395 6.461226 8.677409 21 6 0 -0.129341 6.399461 10.053023 22 6 0 0.812292 5.864706 10.914065 23 6 0 2.024248 5.386533 10.408618 24 6 0 2.280172 5.453561 9.037249 25 6 0 1.330336 5.986977 8.182918 26 6 0 0.038770 9.658093 2.727443 27 6 0 1.155003 9.346332 1.957288 28 6 0 1.257129 9.832099 0.665147 29 6 0 0.283183 10.631357 0.093058 30 6 0 -0.835646 10.950746 0.852010 31 6 0 -0.934578 10.461744 2.140532 32 1 0 4.037359 11.627569 6.135781 33 1 0 0.962377 12.462194 3.463855 34 1 0 0.964555 8.014186 5.312976 35 1 0 -2.224907 8.931451 4.106357 36 1 0 -2.763568 6.975321 8.907125 37 1 0 -1.054934 6.790379 10.460660 38 1 0 0.620355 5.822188 11.979955 39 1 0 3.222298 5.085620 8.647616 40 1 0 1.524157 6.036155 7.118608 41 1 0 1.941977 8.734624 2.376194 42 1 0 0.407218 10.991292 -0.920803 43 1 0 -1.632902 11.572146 0.462407 44 1 0 -0.928014 11.056593 4.845646 45 1 0 -0.261639 10.050327 6.145827 46 1 0 -0.449623 6.493822 3.603961 47 1 0 -2.225851 6.459140 3.588467 48 1 0 -1.344587 7.399009 2.372615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867930 0.000000 3 F 8.718158 5.415858 0.000000 4 O 4.661382 4.227162 4.790966 0.000000 5 N 5.469033 3.901379 5.545240 2.808970 0.000000 6 N 5.931254 5.198482 6.190843 3.064186 1.351595 7 N 7.655968 5.378932 5.465868 4.377971 2.187430 8 N 2.552661 5.209053 7.441092 2.779954 4.304916 9 N 9.347603 12.609058 13.201222 9.010406 10.004203 10 C 7.217018 5.877476 6.097326 3.983286 2.080210 11 C 6.639687 4.073531 5.074579 3.708615 1.347127 12 C 4.116287 2.997203 5.795959 2.419438 1.442886 13 C 4.041211 2.867280 4.877099 1.402821 2.481059 14 C 2.844471 2.980842 5.882156 2.434533 3.836360 15 C 3.700569 3.818379 5.621767 2.925349 5.026945 16 C 1.737349 4.184285 7.176858 2.947269 4.245009 17 C 1.721076 6.279023 9.546837 5.004201 5.905266 18 C 2.542827 6.290217 8.813904 4.101246 5.280730 19 C 8.193936 11.498821 12.302520 7.982204 9.014440 20 C 3.987574 7.568253 9.518841 4.770159 5.951222 21 C 4.706757 8.644928 10.865089 6.092319 6.946049 22 C 6.078933 9.865790 11.664276 6.971670 7.831833 23 C 6.763903 10.137566 11.256198 6.767039 7.853136 24 C 6.291259 9.239596 9.961445 5.604551 6.984625 25 C 4.976207 7.926410 9.021622 4.472536 5.981177 26 C 5.260168 2.372344 3.616783 2.351836 3.001818 27 C 6.426496 3.621316 2.344723 2.644123 3.617778 28 C 7.587601 4.074733 1.341127 4.027526 4.630723 29 C 7.819133 3.614860 2.345941 4.936182 5.113870 30 C 6.895603 2.344832 3.602873 4.786481 4.696092 31 C 5.579429 1.358923 4.057138 3.673513 3.678869 32 H 7.993336 6.950934 6.759100 4.712327 3.121943 33 H 6.840352 3.482435 4.793507 4.180946 2.135190 34 H 4.183745 4.773008 5.744415 0.973709 3.112944 35 H 2.844947 2.253081 6.207903 3.351841 4.130097 36 H 2.459718 7.191395 10.625096 6.067067 6.835554 37 H 4.432076 8.648911 11.384479 6.598517 7.217997 38 H 6.779737 10.723989 12.708931 7.995691 8.686163 39 H 7.114692 9.685010 9.807728 5.782445 7.295943 40 H 4.911851 7.314521 8.017621 3.610605 5.475742 41 H 6.580310 4.508645 2.587506 2.250826 3.716765 42 H 8.852542 4.506165 2.581160 5.977737 6.078073 43 H 7.320494 2.551361 4.504916 5.751490 5.429497 44 H 4.196392 2.288918 6.091370 3.354741 2.078625 45 H 3.532758 3.809099 6.748723 2.735429 2.036504 46 H 4.195054 4.648393 5.508150 2.566141 5.113196 47 H 3.445460 4.404591 6.596192 3.910434 5.940467 48 H 4.595111 3.503806 4.897241 3.318801 5.240263 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344798 6.324205 0.000000 9 N 8.968233 11.003352 7.624355 0.000000 10 C 1.317315 1.359067 5.620628 9.679089 0.000000 11 C 2.204089 1.315249 5.585578 11.138878 2.084753 12 C 2.426146 3.595907 3.325413 9.942545 3.463160 13 C 3.289154 4.355554 2.954963 9.974269 4.253917 14 C 4.588744 5.855032 2.475423 10.038930 5.689417 15 C 5.697835 6.848640 3.184097 10.375511 6.709026 16 C 4.671104 6.386696 1.298710 8.881521 5.931565 17 C 5.980562 8.012526 2.301880 7.754403 7.296115 18 C 5.149502 7.279621 1.380733 6.857943 6.443164 19 C 8.042792 10.145021 6.484577 1.156608 8.844323 20 C 5.487794 7.721769 2.463363 5.385442 6.688090 21 C 6.400089 8.657637 3.727743 4.825810 7.561212 22 C 7.096776 9.339881 4.870740 3.504415 8.138511 23 C 6.994394 9.175275 5.082220 2.591311 7.925665 24 C 6.163445 8.291207 4.244894 3.508570 7.088974 25 C 5.354240 7.522187 2.866250 4.830109 6.426214 26 C 4.035297 4.310313 4.421674 11.323103 4.634803 27 C 4.397665 4.343951 5.201152 11.523690 4.720543 28 C 5.483277 4.918309 6.549590 12.845037 5.573964 29 C 6.178847 5.427163 7.207822 13.911999 6.274929 30 C 5.927124 5.396157 6.671583 13.755405 6.210120 31 C 4.923224 4.860902 5.338266 12.523465 5.441553 32 H 2.097043 2.149640 6.231670 9.335329 1.080478 33 H 3.231911 2.144166 6.090717 12.101416 3.144947 34 H 3.097232 4.825699 1.979820 8.131775 4.188765 35 H 5.088361 6.133275 3.314784 10.929822 6.140258 36 H 6.853195 8.915518 3.342690 7.703662 8.157451 37 H 6.793212 9.019245 4.065612 5.629772 7.990173 38 H 7.934109 10.162812 5.829618 3.481332 8.947538 39 H 6.406963 8.399696 4.884739 3.489237 7.195458 40 H 4.939711 6.988078 2.515521 5.645366 5.981527 41 H 4.172813 4.360044 4.963716 10.738518 4.484728 42 H 7.122592 6.145863 8.282870 14.917273 7.095982 43 H 6.721947 6.096927 7.418536 14.650034 6.992095 44 H 3.258195 3.982594 4.047710 10.873839 4.127584 45 H 2.496579 4.184045 2.706045 9.111415 3.733007 46 H 5.558106 6.819846 3.003935 9.655260 6.540046 47 H 6.597065 7.853249 3.483009 10.561984 7.675531 48 H 6.056590 6.863724 4.187415 11.335422 6.923904 11 12 13 14 15 11 C 0.000000 12 C 2.527299 0.000000 13 C 3.334495 1.550799 0.000000 14 C 4.770530 2.548942 1.561377 0.000000 15 C 5.833715 3.914754 2.551585 1.533542 0.000000 16 C 5.428567 2.964196 2.519227 1.504764 2.480710 17 C 7.208591 4.782164 4.815570 3.914736 4.671664 18 C 6.614035 4.348077 4.261783 3.671084 4.357322 19 C 10.191532 8.873436 8.896757 8.913701 9.279550 20 C 7.281321 5.302248 5.264782 4.932394 5.493767 21 C 8.277387 6.342761 6.506333 6.140926 6.780660 22 C 9.124463 7.407557 7.565815 7.335728 7.895847 23 C 9.087020 7.585157 7.594541 7.532237 7.944886 24 C 8.185657 6.738290 6.562713 6.588083 6.884498 25 C 7.236362 5.551600 5.312930 5.228976 5.574945 26 C 3.240391 2.506113 1.523124 2.533790 3.003030 27 C 3.588876 3.563013 2.532740 3.624584 3.675322 28 C 4.245974 4.693986 3.802758 4.770297 4.680469 29 C 4.593818 5.048860 4.341790 5.120549 5.127309 30 C 4.321002 4.365819 3.838951 4.415235 4.667887 31 C 3.654593 3.092136 2.552577 3.115200 3.633722 32 H 3.127004 4.448757 5.181257 6.588327 7.550795 33 H 1.080609 2.864670 3.525250 4.844725 5.852324 34 H 4.228362 2.612879 1.929933 2.537002 3.130282 35 H 4.925137 2.758457 2.164595 1.092145 2.157141 36 H 8.140410 5.745105 5.875936 4.952004 5.670003 37 H 8.551660 6.507020 6.800599 6.305905 7.054917 38 H 9.971362 8.272057 8.529084 8.267968 8.875472 39 H 8.405913 7.187901 6.900343 7.063025 7.226877 40 H 6.670996 5.059715 4.591091 4.600670 4.799990 41 H 3.845429 3.805527 2.729192 3.872217 3.824287 42 H 5.420316 6.093611 5.424310 6.172687 6.096019 43 H 4.995636 5.041196 4.682365 5.083114 5.380579 44 H 2.757665 1.090407 2.183193 2.830079 4.241094 45 H 3.311296 1.089473 2.177594 2.737740 4.172817 46 H 5.962915 4.191638 2.756441 2.160423 1.090823 47 H 6.804434 4.716023 3.505986 2.174094 1.092176 48 H 5.817918 4.242217 2.819472 2.172517 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432062 0.000000 18 C 2.227676 1.363743 0.000000 19 C 7.734139 6.611647 5.701356 0.000000 20 C 3.594661 2.534809 1.472624 4.228846 0.000000 21 C 4.717834 3.031812 2.501269 3.717829 1.398058 22 C 5.971164 4.407064 3.771528 2.452554 2.418330 23 C 6.316177 5.201800 4.266668 1.434707 2.794143 24 C 5.532161 4.934316 3.760147 2.454302 2.417464 25 C 4.150511 3.753982 2.484055 3.720369 1.397431 26 C 3.861534 6.242021 5.752542 10.273625 6.754812 27 C 4.881608 7.248101 6.571911 10.538440 7.387211 28 C 6.132602 8.535316 7.922267 11.879567 8.767528 29 C 6.571722 8.977680 8.550294 12.907349 9.545168 30 C 5.856533 8.192235 7.943518 12.700847 9.071463 31 C 4.511846 6.830022 6.585493 11.448772 7.735054 32 H 6.708745 7.883357 6.941340 8.596905 6.968236 33 H 5.715842 7.639370 7.176458 11.125290 7.994700 34 H 2.505677 4.245240 3.222517 7.079022 3.802272 35 H 2.120442 4.264708 4.329259 9.791338 5.697325 36 H 3.491107 1.079132 2.201897 6.600783 2.930567 37 H 4.823591 2.746430 2.724127 4.583338 2.156613 38 H 6.860742 5.074131 4.646181 2.668897 3.401941 39 H 6.173057 5.871996 4.629504 2.672213 3.400688 40 H 3.766192 4.018015 2.680111 4.594711 2.145605 41 H 4.912545 7.164012 6.314252 9.796390 6.944136 42 H 7.637147 10.045072 9.628273 13.928194 10.617631 43 H 6.489898 8.735796 8.628744 13.577589 9.831268 44 H 3.389182 5.145259 4.979006 9.790004 6.073076 45 H 2.551502 3.920293 3.492197 8.027708 4.407999 46 H 2.761950 4.796867 4.202237 8.596148 5.104587 47 H 2.690907 4.480885 4.406200 9.457249 5.600422 48 H 3.434349 5.704176 5.410979 10.255207 6.538552 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407923 2.782532 2.407444 1.384414 0.000000 26 C 8.019419 9.055877 9.010483 7.906683 6.701302 27 C 8.710597 9.615769 9.373396 8.157543 7.076332 28 C 10.091458 10.999019 10.737167 9.503174 8.444360 29 C 10.829590 11.836178 11.702575 10.525972 9.386833 30 C 10.289398 11.394229 11.422268 10.340479 9.114422 31 C 8.930737 10.057793 10.142666 9.109403 7.852631 32 H 7.748502 8.151297 7.826894 7.044472 6.582934 33 H 9.020295 9.952638 9.971072 9.050980 8.020810 34 H 5.125622 6.001304 5.830358 4.707213 3.532696 35 H 6.794499 8.060670 8.386910 7.530283 6.158574 36 H 2.929821 4.248299 5.263261 5.269915 4.273330 37 H 1.084300 2.132834 3.384502 3.864727 3.394565 38 H 2.146708 1.083868 2.151700 3.398587 3.866357 39 H 3.864561 3.398808 2.151046 1.083880 2.146604 40 H 3.387748 3.865442 3.390614 2.142932 1.082932 41 H 8.287162 9.077878 8.702661 7.432995 6.453039 42 H 11.907883 12.903878 12.742993 11.547174 10.429432 43 H 10.999877 12.156932 12.270438 11.237310 9.979037 44 H 7.031609 8.173742 8.474201 7.697789 6.475997 45 H 5.349066 6.434971 6.719200 5.995948 4.816113 46 H 6.457700 7.444853 7.324580 6.168836 4.938825 47 H 6.796279 7.952864 8.107298 7.141755 5.829098 48 H 7.839935 8.942179 8.942955 7.832049 6.550470 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384208 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388275 1.381738 32 H 5.611089 5.565233 6.393843 7.183368 7.219591 33 H 3.042751 3.466330 3.851889 3.895580 3.512705 34 H 3.200702 3.615456 4.999272 5.878894 5.635985 35 H 2.748390 4.026712 4.977717 5.028595 4.074110 36 H 7.296495 8.323288 9.605072 10.016840 9.187261 37 H 8.320013 9.150084 10.514266 11.136913 10.472960 38 H 10.033015 10.637635 12.021221 12.827319 12.339092 39 H 8.129626 8.196820 9.492669 10.610092 10.565892 40 H 5.882784 6.142700 7.491840 8.486121 8.306150 41 H 2.144380 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398306 2.140400 1.082983 2.165461 43 H 3.404184 3.867988 3.379518 2.166306 1.083303 44 H 2.716110 3.950513 4.873480 4.922897 3.996106 45 H 3.453903 4.477314 5.691409 6.104952 5.400438 46 H 3.319552 3.663764 4.763793 5.475640 5.252278 47 H 4.012876 4.735693 5.661608 5.993373 5.440164 48 H 2.672647 3.195702 3.950229 4.277159 3.896935 31 32 33 34 35 31 C 0.000000 32 H 6.483928 0.000000 33 H 3.058010 4.158281 0.000000 34 H 4.434146 4.814111 4.817056 0.000000 35 H 2.805568 7.113620 4.799764 3.531285 0.000000 36 H 7.828610 8.693467 8.580072 5.281672 5.211907 37 H 9.094940 8.248298 9.230076 5.663453 6.806629 38 H 10.988974 8.918112 10.804194 7.026517 8.930654 39 H 9.408744 7.054838 9.294755 4.979330 8.067558 40 H 7.100173 6.208546 7.413959 2.736068 5.613544 41 H 3.363487 5.185967 4.004672 3.177904 4.516096 42 H 3.384171 7.961040 4.658002 6.930641 6.036834 43 H 2.129965 8.021353 4.066491 6.552395 4.538955 44 H 2.769753 5.161917 2.731051 3.613371 2.597057 45 H 4.082218 4.579211 3.808975 2.518545 3.043968 46 H 4.256902 7.273134 6.134724 2.689264 3.057135 47 H 4.448004 8.510538 6.798308 3.945984 2.525972 48 H 3.098761 7.810728 5.669986 3.788971 2.475723 36 37 38 39 40 36 H 0.000000 37 H 2.316701 0.000000 38 H 4.714121 2.460131 0.000000 39 H 6.282428 4.948540 4.291517 0.000000 40 H 4.739769 4.288342 4.949276 2.474887 0.000000 41 H 8.239561 8.838561 10.122312 7.367849 5.472367 42 H 11.080167 12.219790 13.899447 11.591216 9.509630 43 H 9.681037 11.097946 13.068783 11.517188 9.215163 44 H 6.043315 7.053019 8.983029 8.205643 6.031939 45 H 4.831157 5.465745 7.258934 6.560875 4.499883 46 H 5.806009 6.889751 8.470727 6.395662 4.056847 47 H 5.370634 6.979098 8.883900 7.560679 5.167531 48 H 6.700212 8.116082 9.932187 8.098385 5.710649 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949128 2.532341 0.000000 44 H 4.441461 5.919379 4.469390 0.000000 45 H 4.560387 7.160311 6.041321 1.774006 0.000000 46 H 3.499765 6.436995 6.087601 4.752843 4.375518 47 H 4.900839 6.914258 6.022181 4.939782 4.826473 48 H 3.547588 5.178796 4.598597 4.434787 4.737024 46 47 48 46 H 0.000000 47 H 1.776635 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338054 0.0735403 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1364401420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0953335300 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000514 -0.000166 0.000299 Rot= 1.000000 0.000009 -0.000004 0.000013 Ang= 0.00 deg. B after Tr= 0.000032 0.000005 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000137 -0.000000587 -0.000000372 2 9 -0.000000240 -0.000000116 -0.000000115 3 9 0.000000376 0.000000317 0.000000042 4 8 0.000000202 0.000000031 0.000000200 5 7 -0.000000348 -0.000000095 0.000000071 6 7 -0.000000481 0.000000460 -0.000000879 7 7 0.000000285 0.000000568 0.000000350 8 7 0.000000059 -0.000000224 -0.000000159 9 7 -0.000001068 0.000000478 -0.000000769 10 6 -0.000000259 0.000000077 0.000000615 11 6 -0.000000464 -0.000000407 0.000000863 12 6 0.000000383 0.000000094 0.000000218 13 6 -0.000000313 0.000000020 -0.000000083 14 6 0.000000320 0.000000202 -0.000000060 15 6 0.000000031 0.000000266 0.000000189 16 6 -0.000000083 0.000000054 -0.000000797 17 6 -0.000000643 -0.000000286 -0.000000172 18 6 0.000000227 0.000000084 0.000000243 19 6 0.000000738 -0.000000239 0.000001108 20 6 -0.000000267 0.000000074 0.000000289 21 6 -0.000000647 -0.000000635 0.000000107 22 6 0.000000147 -0.000000171 -0.000000027 23 6 -0.000000266 -0.000000047 0.000000197 24 6 0.000000367 -0.000000245 0.000000418 25 6 0.000000300 0.000000472 -0.000000477 26 6 0.000000369 0.000000022 -0.000000025 27 6 0.000000218 0.000000132 0.000000107 28 6 0.000000158 -0.000000010 0.000000488 29 6 0.000000583 0.000000184 -0.000000132 30 6 0.000000040 0.000000168 0.000000006 31 6 0.000000385 -0.000000381 0.000000216 32 1 -0.000000343 0.000000310 0.000000345 33 1 -0.000000159 0.000000247 0.000000017 34 1 0.000000039 0.000000004 -0.000000116 35 1 0.000000124 -0.000000342 -0.000000213 36 1 -0.000000102 -0.000000483 -0.000000220 37 1 -0.000000286 -0.000000169 -0.000000294 38 1 -0.000000223 -0.000000127 -0.000000126 39 1 0.000000070 0.000000137 0.000000115 40 1 0.000000004 -0.000000061 -0.000000173 41 1 -0.000000130 0.000000419 0.000000006 42 1 0.000000260 0.000000256 -0.000000008 43 1 0.000000060 0.000000031 -0.000000190 44 1 -0.000000592 0.000000242 -0.000000151 45 1 -0.000000187 -0.000000294 0.000000208 46 1 0.000000402 -0.000000127 -0.000000133 47 1 0.000000484 -0.000000171 -0.000000327 48 1 0.000000334 -0.000000131 -0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001108 RMS 0.000000338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001333 RMS 0.000000213 Search for a local minimum. Step number 148 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 50 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 DE= -5.82D-11 DEPred=-6.16D-11 R= 9.45D-01 Trust test= 9.45D-01 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00237 0.00285 0.00357 0.00438 0.00526 Eigenvalues --- 0.00618 0.00794 0.01027 0.01274 0.01522 Eigenvalues --- 0.01596 0.01667 0.01796 0.01908 0.01978 Eigenvalues --- 0.02022 0.02079 0.02132 0.02152 0.02166 Eigenvalues --- 0.02186 0.02210 0.02253 0.02263 0.02275 Eigenvalues --- 0.02353 0.02367 0.02434 0.02649 0.02705 Eigenvalues --- 0.02959 0.03631 0.04000 0.04178 0.04733 Eigenvalues --- 0.04823 0.04947 0.05224 0.05419 0.05604 Eigenvalues --- 0.05633 0.05993 0.06253 0.07036 0.07356 Eigenvalues --- 0.07517 0.08580 0.08785 0.09122 0.11462 Eigenvalues --- 0.12328 0.13587 0.13681 0.14773 0.14928 Eigenvalues --- 0.14983 0.15425 0.15592 0.15640 0.15816 Eigenvalues --- 0.15875 0.15948 0.16053 0.16431 0.17286 Eigenvalues --- 0.17920 0.18531 0.19800 0.20290 0.20495 Eigenvalues --- 0.21382 0.21407 0.22006 0.22193 0.22680 Eigenvalues --- 0.22971 0.23188 0.23337 0.23928 0.24413 Eigenvalues --- 0.24531 0.24986 0.25771 0.25949 0.26993 Eigenvalues --- 0.27629 0.28374 0.28775 0.30664 0.31076 Eigenvalues --- 0.32131 0.33401 0.33460 0.33806 0.34366 Eigenvalues --- 0.34600 0.34758 0.34897 0.35160 0.35528 Eigenvalues --- 0.35557 0.35618 0.35757 0.35973 0.36085 Eigenvalues --- 0.36306 0.36493 0.36834 0.37220 0.37921 Eigenvalues --- 0.38179 0.38438 0.39538 0.40117 0.41904 Eigenvalues --- 0.42286 0.43098 0.43708 0.44065 0.44705 Eigenvalues --- 0.46034 0.46409 0.46473 0.46838 0.47653 Eigenvalues --- 0.48220 0.48994 0.49120 0.50788 0.51318 Eigenvalues --- 0.51852 0.53839 0.54668 0.55451 0.57157 Eigenvalues --- 0.61773 0.63145 1.30341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-3.02021197D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36946589D-03 Quartic linear search produced a step of -0.21300. 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 3.28311 -0.00000 -0.00000 0.00000 -0.00000 3.28311 R2 3.25236 -0.00000 -0.00000 0.00000 -0.00000 3.25236 R3 2.56799 0.00000 -0.00000 0.00000 0.00000 2.56799 R4 2.53436 0.00000 -0.00000 0.00000 0.00000 2.53436 R5 2.65095 0.00000 -0.00000 0.00000 0.00000 2.65095 R6 1.84004 -0.00000 0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 -0.00000 -0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 -0.00000 0.00000 -0.00000 0.00000 2.54570 R9 2.72666 -0.00000 0.00000 0.00000 0.00000 2.72666 R10 2.48936 -0.00000 0.00000 -0.00000 -0.00000 2.48936 R11 2.56827 -0.00000 -0.00000 -0.00000 -0.00000 2.56826 R12 2.48546 0.00000 0.00000 0.00000 0.00000 2.48546 R13 2.45421 0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 0.00000 0.00000 -0.00000 0.00000 2.60921 R15 2.18567 -0.00000 -0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.93059 0.00000 -0.00000 0.00000 -0.00000 2.93059 R19 2.06057 0.00000 0.00000 0.00000 0.00000 2.06057 R20 2.05880 0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95057 -0.00000 -0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 -0.00000 0.00000 -0.00000 -0.00000 2.87829 R23 2.89797 -0.00000 -0.00000 0.00000 0.00000 2.89797 R24 2.84359 0.00000 -0.00000 0.00000 0.00000 2.84359 R25 2.06386 -0.00000 -0.00000 0.00000 0.00000 2.06386 R26 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 0.00000 0.00000 0.00000 0.00000 2.57710 R30 2.03926 0.00000 -0.00000 0.00000 0.00000 2.03926 R31 2.78286 0.00000 0.00000 -0.00000 0.00000 2.78286 R32 2.71120 0.00000 -0.00000 0.00000 -0.00000 2.71120 R33 2.64195 0.00000 -0.00000 0.00000 0.00000 2.64195 R34 2.64076 0.00000 0.00000 -0.00000 0.00000 2.64076 R35 2.61441 0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 -0.00000 0.00000 -0.00000 2.04903 R37 2.64086 -0.00000 -0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 0.00000 0.00000 -0.00000 -0.00000 2.63929 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R41 2.04824 0.00000 0.00000 -0.00000 -0.00000 2.04824 R42 2.04644 0.00000 0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 -0.00000 0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 -0.00000 -0.00000 0.00000 0.00000 2.63054 R45 2.61577 -0.00000 -0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 0.00000 0.00000 -0.00000 0.00000 2.61484 R48 2.62515 0.00000 0.00000 0.00000 0.00000 2.62515 R49 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 0.00000 0.00000 -0.00000 0.00000 1.55983 A2 1.87129 0.00000 0.00000 -0.00000 -0.00000 1.87129 A3 1.91139 -0.00000 -0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 -0.00000 0.00000 -0.00000 -0.00000 2.10248 A5 2.26615 0.00000 0.00000 0.00000 0.00000 2.26615 A6 1.78736 0.00000 0.00000 0.00000 0.00000 1.78736 A7 1.78767 -0.00000 -0.00000 0.00000 -0.00000 1.78767 A8 1.96260 0.00000 0.00000 -0.00000 0.00000 1.96260 A9 2.00995 -0.00000 0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 0.00000 -0.00000 0.00000 0.00000 2.12365 A11 2.14956 0.00000 -0.00000 0.00000 0.00000 2.14956 A12 1.92835 0.00000 0.00000 -0.00000 0.00000 1.92835 A13 2.14303 0.00000 0.00000 0.00000 0.00000 2.14303 A14 2.21180 -0.00000 -0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 -0.00000 0.00000 -0.00000 -0.00000 1.95291 A16 1.91093 0.00000 0.00000 -0.00000 -0.00000 1.91093 A17 1.85398 0.00000 0.00000 0.00000 0.00000 1.85398 A18 1.92479 0.00000 0.00000 -0.00000 0.00000 1.92479 A19 1.91806 -0.00000 -0.00000 0.00000 -0.00000 1.91806 A20 1.90135 -0.00000 -0.00000 0.00000 0.00000 1.90135 A21 1.91807 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.012507D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003747 7.876434 6.631050 2 9 0 -2.037009 10.798965 2.859976 3 9 0 2.342062 9.517005 -0.057528 4 8 0 1.068435 8.394006 4.422439 5 7 0 1.132548 11.116133 5.112538 6 7 0 2.111691 10.809769 5.992439 7 7 0 2.806401 12.409997 4.556674 8 7 0 -0.505587 7.375493 6.475056 9 7 0 3.789895 4.382656 12.017849 10 6 0 3.088127 11.611700 5.619885 11 6 0 1.571699 12.064865 4.262946 12 6 0 -0.112505 10.386953 5.120452 13 6 0 -0.073882 9.166366 4.164600 14 6 0 -1.363304 8.304989 4.347127 15 6 0 -1.347228 7.085089 3.417968 16 6 0 -1.492531 7.846434 5.774482 17 6 0 -2.215692 7.206393 8.006592 18 6 0 -0.890202 7.013082 7.750656 19 6 0 3.003246 4.831859 11.298725 20 6 0 0.112395 6.461228 8.677414 21 6 0 -0.129346 6.399455 10.053027 22 6 0 0.812285 5.864695 10.914068 23 6 0 2.024243 5.386525 10.408622 24 6 0 2.280171 5.453561 9.037255 25 6 0 1.330338 5.986982 8.182924 26 6 0 0.038772 9.658095 2.727444 27 6 0 1.155002 9.346329 1.957287 28 6 0 1.257125 9.832092 0.665144 29 6 0 0.283180 10.631350 0.093055 30 6 0 -0.835647 10.950743 0.852009 31 6 0 -0.934577 10.461744 2.140533 32 1 0 4.037367 11.627581 6.135756 33 1 0 0.962362 12.462215 3.463860 34 1 0 0.964561 8.014192 5.312979 35 1 0 -2.224903 8.931454 4.106357 36 1 0 -2.763571 6.975308 8.907121 37 1 0 -1.054940 6.790371 10.460662 38 1 0 0.620345 5.822173 11.979957 39 1 0 3.222297 5.085620 8.647623 40 1 0 1.524161 6.036163 7.118614 41 1 0 1.941975 8.734621 2.376192 42 1 0 0.407212 10.991281 -0.920808 43 1 0 -1.632904 11.572142 0.462405 44 1 0 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6.279025 9.546836 5.004204 5.905279 18 C 2.542827 6.290218 8.813905 4.101249 5.280740 19 C 8.193936 11.498827 12.302530 7.982211 9.014462 20 C 3.987574 7.568255 9.518845 4.770163 5.951234 21 C 4.706758 8.644932 10.865095 6.092325 6.946068 22 C 6.078934 9.865795 11.664284 6.971677 7.831853 23 C 6.763903 10.137571 11.256207 6.767045 7.853155 24 C 6.291258 9.239598 9.961451 5.604556 6.984638 25 C 4.976206 7.926411 9.021624 4.472539 5.981185 26 C 5.260169 2.372345 3.616783 2.351836 3.001815 27 C 6.426495 3.621316 2.344723 2.644123 3.617777 28 C 7.587599 4.074734 1.341128 4.027526 4.630723 29 C 7.819132 3.614861 2.345941 4.936183 5.113868 30 C 6.895603 2.344832 3.602873 4.786481 4.696089 31 C 5.579430 1.358924 4.057138 3.673513 3.678864 32 H 7.993354 6.950928 6.759094 4.712327 3.121943 33 H 6.840358 3.482428 4.793539 4.180963 2.135191 34 H 4.183748 4.773008 5.744415 0.973709 3.112946 35 H 2.844950 2.253080 6.207897 3.351841 4.130097 36 H 2.459718 7.191399 10.625096 6.067071 6.835571 37 H 4.432077 8.648914 11.384484 6.598523 7.218016 38 H 6.779738 10.723995 12.708940 7.995698 8.686185 39 H 7.114691 9.685013 9.807734 5.782449 7.295956 40 H 4.911850 7.314521 8.017621 3.610605 5.475746 41 H 6.580309 4.508645 2.587507 2.250826 3.716767 42 H 8.852540 4.506166 2.581160 5.977737 6.078072 43 H 7.320495 2.551362 4.504916 5.751491 5.429493 44 H 4.196397 2.288919 6.091377 3.354742 2.078625 45 H 3.532773 3.809103 6.748725 2.735426 2.036504 46 H 4.195048 4.648394 5.508142 2.566138 5.113195 47 H 3.445451 4.404592 6.596182 3.910432 5.940466 48 H 4.595107 3.503809 4.897231 3.318800 5.240262 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344803 6.324214 0.000000 9 N 8.968262 11.003391 7.624355 0.000000 10 C 1.317315 1.359067 5.620636 9.679128 0.000000 11 C 2.204088 1.315250 5.585585 11.138907 2.084753 12 C 2.426145 3.595909 3.325411 9.942555 3.463160 13 C 3.289149 4.355559 2.954963 9.974276 4.253917 14 C 4.588743 5.855035 2.475424 10.038931 5.689418 15 C 5.697830 6.848644 3.184098 10.375506 6.709025 16 C 4.671111 6.386703 1.298710 8.881521 5.931573 17 C 5.980583 8.012543 2.301880 7.754402 7.296135 18 C 5.149517 7.279635 1.380734 6.857943 6.443181 19 C 8.042820 10.145057 6.484579 1.156607 8.844359 20 C 5.487812 7.721789 2.463363 5.385442 6.688111 21 C 6.400116 8.657662 3.727744 4.825811 7.561242 22 C 7.096805 9.339911 4.870741 3.504417 8.138544 23 C 6.994419 9.175306 5.082221 2.591311 7.925697 24 C 6.163462 8.291232 4.244895 3.508567 7.088999 25 C 5.354252 7.522205 2.866251 4.830107 6.426231 26 C 4.035287 4.310315 4.421674 11.323110 4.634797 27 C 4.397654 4.343960 5.201153 11.523698 4.720540 28 C 5.483267 4.918319 6.549589 12.845046 5.573960 29 C 6.178837 5.427165 7.207822 13.912007 6.274923 30 C 5.927115 5.396154 6.671582 13.755413 6.210113 31 C 4.923216 4.860899 5.338265 12.523471 5.441547 32 H 2.097042 2.149640 6.231678 9.335374 1.080478 33 H 3.231911 2.144166 6.090724 12.101444 3.144947 34 H 3.097229 4.825710 1.979822 8.131781 4.188769 35 H 5.088361 6.133275 3.314785 10.929825 6.140258 36 H 6.853221 8.915538 3.342690 7.703661 8.157476 37 H 6.793241 9.019270 4.065613 5.629774 7.990203 38 H 7.934142 10.162844 5.829619 3.481335 8.947575 39 H 6.406976 8.399723 4.884740 3.489233 7.195480 40 H 4.939714 6.988092 2.515522 5.645364 5.981538 41 H 4.172803 4.360060 4.963716 10.738527 4.484728 42 H 7.122582 6.145866 8.282870 14.917283 7.095976 43 H 6.721940 6.096922 7.418536 14.650042 6.992087 44 H 3.258196 3.982593 4.047706 10.873848 4.127585 45 H 2.496581 4.184045 2.706043 9.111422 3.733008 46 H 5.558100 6.819853 3.003936 9.655254 6.540046 47 H 6.597062 7.853253 3.483009 10.561975 7.675531 48 H 6.056584 6.863728 4.187417 11.335418 6.923902 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334502 1.550799 0.000000 14 C 4.770533 2.548942 1.561376 0.000000 15 C 5.833720 3.914754 2.551585 1.533542 0.000000 16 C 5.428573 2.964197 2.519227 1.504764 2.480708 17 C 7.208603 4.782172 4.815573 3.914736 4.671660 18 C 6.614045 4.348080 4.261785 3.671085 4.357321 19 C 10.191560 8.873446 8.896764 8.913703 9.279547 20 C 7.281335 5.302252 5.264785 4.932395 5.493766 21 C 8.277406 6.342769 6.506339 6.140928 6.780659 22 C 9.124486 7.407567 7.565821 7.335730 7.895845 23 C 9.087044 7.585165 7.594547 7.532239 7.944884 24 C 8.185677 6.738294 6.562717 6.588084 6.884497 25 C 7.236376 5.551601 5.312932 5.228977 5.574944 26 C 3.240397 2.506113 1.523124 2.533789 3.003029 27 C 3.588890 3.563015 2.532740 3.624581 3.675316 28 C 4.245988 4.693988 3.802758 4.770293 4.680462 29 C 4.593826 5.048862 4.341791 5.120546 5.127304 30 C 4.321003 4.365821 3.838951 4.415233 4.667884 31 C 3.654593 3.092137 2.552577 3.115198 3.633720 32 H 3.127004 4.448757 5.181255 6.588327 7.550793 33 H 1.080609 2.864672 3.525260 4.844730 5.852333 34 H 4.228372 2.612878 1.929933 2.537003 3.130282 35 H 4.925137 2.758459 2.164594 1.092146 2.157140 36 H 8.140425 5.745115 5.875940 4.952004 5.669998 37 H 8.551678 6.507030 6.800605 6.305907 7.054915 38 H 9.971386 8.272068 8.529091 8.267971 8.875470 39 H 8.405934 7.187905 6.900347 7.063026 7.226875 40 H 6.671008 5.059714 4.591090 4.600670 4.799990 41 H 3.845447 3.805529 2.729191 3.872213 3.824279 42 H 5.420324 6.093614 5.424310 6.172684 6.096013 43 H 4.995634 5.041198 4.682366 5.083113 5.380577 44 H 2.757663 1.090408 2.183193 2.830077 4.241094 45 H 3.311296 1.089473 2.177593 2.737743 4.172819 46 H 5.962923 4.191637 2.756440 2.160423 1.090823 47 H 6.804438 4.716023 3.505985 2.174094 1.092176 48 H 5.817924 4.242218 2.819473 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363743 0.000000 19 C 7.734141 6.611646 5.701356 0.000000 20 C 3.594662 2.534810 1.472624 4.228846 0.000000 21 C 4.717835 3.031812 2.501269 3.717829 1.398058 22 C 5.971165 4.407064 3.771528 2.452554 2.418330 23 C 6.316178 5.201799 4.266668 1.434707 2.794143 24 C 5.532162 4.934316 3.760147 2.454301 2.417464 25 C 4.150511 3.753982 2.484055 3.720369 1.397431 26 C 3.861534 6.242023 5.752543 10.273632 6.754814 27 C 4.881607 7.248102 6.571912 10.538449 7.387214 28 C 6.132600 8.535315 7.922267 11.879576 8.767531 29 C 6.571721 8.977681 8.550295 12.907358 9.545171 30 C 5.856532 8.192236 7.943518 12.700855 9.071465 31 C 4.511845 6.830023 6.585494 11.448779 7.735056 32 H 6.708753 7.883380 6.941358 8.596947 6.968260 33 H 5.715847 7.639378 7.176466 11.125316 7.994713 34 H 2.505679 4.245244 3.222520 7.079028 3.802277 35 H 2.120443 4.264710 4.329261 9.791342 5.697327 36 H 3.491108 1.079132 2.201897 6.600782 2.930567 37 H 4.823592 2.746430 2.724127 4.583339 2.156613 38 H 6.860744 5.074131 4.646182 2.668898 3.401941 39 H 6.173058 5.871995 4.629504 2.672212 3.400688 40 H 3.766192 4.018015 2.680111 4.594711 2.145605 41 H 4.912543 7.164012 6.314253 9.796399 6.944139 42 H 7.637146 10.045072 9.628273 13.928204 10.617634 43 H 6.489897 8.735797 8.628745 13.577596 9.831270 44 H 3.389181 5.145263 4.979005 9.790011 6.073077 45 H 2.551506 3.920305 3.492200 8.027714 4.408002 46 H 2.761949 4.796863 4.202236 8.596145 5.104585 47 H 2.690904 4.480878 4.406197 9.457242 5.600419 48 H 3.434349 5.704173 5.410979 10.255205 6.538551 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407923 2.782532 2.407444 1.384415 0.000000 26 C 8.019424 9.055883 9.010489 7.906687 6.701304 27 C 8.710603 9.615776 9.373404 8.157548 7.076334 28 C 10.091464 10.999026 10.737174 9.503179 8.444362 29 C 10.829596 11.836185 11.702582 10.525977 9.386835 30 C 10.289403 11.394235 11.422274 10.340483 9.114424 31 C 8.930742 10.057799 10.142671 9.109407 7.852632 32 H 7.748536 8.151336 7.826931 7.044499 6.582953 33 H 9.020311 9.952658 9.971094 9.051000 8.020824 34 H 5.125628 6.001311 5.830364 4.707218 3.532699 35 H 6.794502 8.060673 8.386913 7.530285 6.158575 36 H 2.929820 4.248299 5.263259 5.269913 4.273329 37 H 1.084300 2.132834 3.384503 3.864727 3.394565 38 H 2.146708 1.083867 2.151700 3.398587 3.866357 39 H 3.864561 3.398807 2.151046 1.083879 2.146604 40 H 3.387749 3.865442 3.390614 2.142933 1.082932 41 H 8.287168 9.077885 8.702669 7.433000 6.453042 42 H 11.907888 12.903885 12.743001 11.547179 10.429434 43 H 10.999881 12.156938 12.270445 11.237315 9.979039 44 H 7.031614 8.173748 8.474206 7.697792 6.475996 45 H 5.349074 6.434978 6.719204 5.995948 4.816110 46 H 6.457698 7.444850 7.324578 6.168835 4.938824 47 H 6.796273 7.952858 8.107293 7.141751 5.829095 48 H 7.839935 8.942178 8.942954 7.832048 6.550470 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439837 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611081 5.565226 6.393835 7.183358 7.219581 33 H 3.042765 3.466355 3.851915 3.895598 3.512713 34 H 3.200701 3.615456 4.999272 5.878894 5.635985 35 H 2.748388 4.026708 4.977712 5.028590 4.074106 36 H 7.296498 8.323289 9.605072 10.016840 9.187263 37 H 8.320018 9.150090 10.514271 11.136918 10.472965 38 H 10.033022 10.637643 12.021229 12.827327 12.339099 39 H 8.129630 8.196825 9.492675 10.610097 10.565897 40 H 5.882784 6.142701 7.491840 8.486121 8.306150 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140400 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716113 3.950518 4.873486 4.922903 3.996111 45 H 3.453903 4.477314 5.691411 6.104955 5.400441 46 H 3.319551 3.663759 4.763787 5.475637 5.252276 47 H 4.012874 4.735687 5.661600 5.993368 5.440162 48 H 2.672647 3.195696 3.950221 4.277154 3.896933 31 32 33 34 35 31 C 0.000000 32 H 6.483920 0.000000 33 H 3.058016 4.158281 0.000000 34 H 4.434146 4.814113 4.817069 0.000000 35 H 2.805565 7.113620 4.799764 3.531286 0.000000 36 H 7.828613 8.693496 8.580082 5.281676 5.211910 37 H 9.094945 8.248334 9.230090 5.663459 6.806632 38 H 10.988980 8.918156 10.804215 7.026524 8.930658 39 H 9.408748 7.054862 9.294776 4.979334 8.067560 40 H 7.100173 6.208556 7.413973 2.736069 5.613545 41 H 3.363487 5.185962 4.004700 3.177904 4.516092 42 H 3.384171 7.961030 4.658020 6.930641 6.036829 43 H 2.129966 8.021343 4.066493 6.552395 4.538952 44 H 2.769756 5.161918 2.731048 3.613370 2.597057 45 H 4.082220 4.579212 3.808975 2.518540 3.043975 46 H 4.256901 7.273131 6.134737 2.689263 3.057135 47 H 4.448002 8.510537 6.798314 3.945983 2.525972 48 H 3.098761 7.810724 5.669997 3.788972 2.475723 36 37 38 39 40 36 H 0.000000 37 H 2.316702 0.000000 38 H 4.714120 2.460132 0.000000 39 H 6.282426 4.948540 4.291517 0.000000 40 H 4.739768 4.288342 4.949276 2.474887 0.000000 41 H 8.239562 8.838566 10.122320 7.367855 5.472368 42 H 11.080167 12.219795 13.899455 11.591221 9.509631 43 H 9.681039 11.097950 13.068790 11.517193 9.215163 44 H 6.043321 7.053024 8.983036 8.205646 6.031937 45 H 4.831172 5.465754 7.258943 6.560874 4.499878 46 H 5.806003 6.889749 8.470724 6.395660 4.056847 47 H 5.370624 6.979091 8.883893 7.560675 5.167529 48 H 6.700208 8.116081 9.932186 8.098385 5.710649 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441465 5.919385 4.469395 0.000000 45 H 4.560386 7.160314 6.041325 1.774007 0.000000 46 H 3.499758 6.436990 6.087600 4.752843 4.375517 47 H 4.900831 6.914252 6.022179 4.939781 4.826475 48 H 3.547581 5.178790 4.598596 4.434789 4.737027 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338054 0.0735402 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1355876943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0944810998 Hartrees. 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-44707.chk" B after Tr= -0.000009 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000393 -0.000000373 2 9 0.000000018 -0.000000204 -0.000000257 3 9 0.000000427 0.000000316 0.000000117 4 8 0.000000113 0.000000202 0.000000040 5 7 -0.000000495 0.000000218 0.000000039 6 7 -0.000000235 0.000000233 0.000000116 7 7 -0.000000250 0.000000537 0.000000179 8 7 -0.000000137 -0.000000255 -0.000000276 9 7 -0.000000468 0.000000227 -0.000000088 10 6 -0.000000360 -0.000000005 0.000000413 11 6 -0.000000140 -0.000000206 0.000000225 12 6 0.000000161 0.000000054 -0.000000051 13 6 -0.000000094 0.000000220 -0.000000127 14 6 0.000000079 -0.000000112 -0.000000071 15 6 0.000000083 0.000000139 0.000000020 16 6 0.000000128 0.000000022 -0.000000510 17 6 -0.000000394 -0.000000271 -0.000000134 18 6 0.000000035 -0.000000051 -0.000000032 19 6 0.000000060 0.000000089 0.000000299 20 6 -0.000000040 -0.000000015 0.000000089 21 6 -0.000000442 -0.000000401 0.000000062 22 6 0.000000056 -0.000000170 0.000000021 23 6 -0.000000134 -0.000000078 0.000000106 24 6 0.000000056 -0.000000112 0.000000192 25 6 0.000000257 0.000000120 -0.000000121 26 6 -0.000000134 0.000000111 -0.000000108 27 6 0.000000162 0.000000148 0.000000199 28 6 0.000000262 0.000000258 0.000000153 29 6 0.000000222 0.000000114 0.000000015 30 6 0.000000078 -0.000000019 0.000000126 31 6 0.000000415 -0.000000096 0.000000110 32 1 -0.000000269 0.000000327 0.000000436 33 1 -0.000000097 0.000000112 0.000000251 34 1 0.000000062 -0.000000106 0.000000075 35 1 0.000000248 -0.000000425 -0.000000039 36 1 -0.000000113 -0.000000382 -0.000000209 37 1 -0.000000320 -0.000000164 -0.000000195 38 1 -0.000000269 -0.000000106 -0.000000086 39 1 0.000000042 0.000000148 0.000000128 40 1 0.000000053 0.000000013 -0.000000117 41 1 0.000000142 0.000000268 0.000000088 42 1 0.000000306 0.000000234 0.000000076 43 1 0.000000173 -0.000000026 -0.000000096 44 1 -0.000000213 -0.000000044 0.000000005 45 1 -0.000000192 -0.000000143 -0.000000011 46 1 0.000000379 -0.000000047 -0.000000112 47 1 0.000000365 -0.000000209 -0.000000320 48 1 0.000000343 -0.000000071 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000537 RMS 0.000000214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000084 Search for a local minimum. Step number 149 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 51 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 DE= -5.87D-11 DEPred=-2.01D-11 R= 2.91D+00 Trust test= 2.91D+00 RLast= 4.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00177 0.00227 0.00249 0.00423 0.00602 Eigenvalues --- 0.00703 0.00795 0.01194 0.01416 0.01572 Eigenvalues --- 0.01680 0.01716 0.01817 0.01840 0.01960 Eigenvalues --- 0.02042 0.02068 0.02117 0.02139 0.02179 Eigenvalues --- 0.02195 0.02223 0.02228 0.02258 0.02284 Eigenvalues --- 0.02369 0.02413 0.02504 0.02599 0.02854 Eigenvalues --- 0.02997 0.03561 0.03790 0.04243 0.04745 Eigenvalues --- 0.04929 0.05221 0.05422 0.05488 0.05588 Eigenvalues --- 0.05679 0.05840 0.06263 0.07070 0.07447 Eigenvalues --- 0.07739 0.08352 0.08850 0.09030 0.11670 Eigenvalues --- 0.12293 0.13549 0.13658 0.14779 0.14811 Eigenvalues --- 0.15057 0.15464 0.15555 0.15643 0.15808 Eigenvalues --- 0.15880 0.15939 0.16046 0.16188 0.17683 Eigenvalues --- 0.17966 0.19245 0.19619 0.19805 0.20261 Eigenvalues --- 0.21305 0.21388 0.21909 0.22267 0.22705 Eigenvalues --- 0.22859 0.23224 0.23387 0.23920 0.24341 Eigenvalues --- 0.24683 0.24977 0.25537 0.26223 0.26328 Eigenvalues --- 0.27231 0.28158 0.29310 0.29600 0.31499 Eigenvalues --- 0.32192 0.33451 0.33815 0.34245 0.34480 Eigenvalues --- 0.34585 0.34717 0.35120 0.35473 0.35541 Eigenvalues --- 0.35608 0.35644 0.35696 0.36064 0.36210 Eigenvalues --- 0.36429 0.36559 0.37087 0.37299 0.37708 Eigenvalues --- 0.38083 0.39069 0.39278 0.41043 0.41550 Eigenvalues --- 0.41877 0.42833 0.43762 0.44073 0.44999 Eigenvalues --- 0.45623 0.46261 0.46751 0.46998 0.47803 Eigenvalues --- 0.48764 0.49312 0.49644 0.50623 0.52425 Eigenvalues --- 0.52699 0.54541 0.54880 0.55888 0.57476 Eigenvalues --- 0.61472 0.64147 1.29282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-6.41975077D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76540643D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 -0.00000 0.00000 0.00000 0.00000 3.28311 R2 3.25236 0.00000 0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 -0.00000 0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 0.00000 0.00000 0.00000 2.53436 R5 2.65095 0.00000 0.00000 0.00000 0.00000 2.65095 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55414 -0.00000 0.00000 0.00000 0.00000 2.55414 R8 2.54570 -0.00000 0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 -0.00000 0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 -0.00000 0.00000 -0.00000 -0.00000 2.48936 R11 2.56826 0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 0.00000 0.00000 0.00000 0.00000 2.48546 R13 2.45421 0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 -0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R18 2.93059 -0.00000 0.00000 0.00000 0.00000 2.93059 R19 2.06057 0.00000 0.00000 0.00000 0.00000 2.06057 R20 2.05881 0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95057 0.00000 0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 -0.00000 0.00000 -0.00000 -0.00000 2.87829 R23 2.89797 -0.00000 0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 -0.00000 0.00000 -0.00000 -0.00000 2.84359 R25 2.06386 -0.00000 0.00000 -0.00000 -0.00000 2.06386 R26 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 0.00000 0.00000 0.00000 0.00000 2.57710 R30 2.03926 0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78286 0.00000 0.00000 0.00000 0.00000 2.78286 R32 2.71120 -0.00000 0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R35 2.61441 0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 0.00000 0.00000 -0.00000 -0.00000 2.63929 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R41 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 0.00000 0.00000 0.00000 0.00000 2.04644 R43 2.62958 -0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63054 -0.00000 0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R46 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 -0.00000 0.00000 0.00000 0.00000 2.62515 R49 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 -0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 0.00000 0.00000 0.00000 0.00000 1.55983 A2 1.87129 0.00000 0.00000 0.00000 0.00000 1.87129 A3 1.91139 -0.00000 0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 -0.00000 0.00000 -0.00000 -0.00000 2.10248 A5 2.26615 0.00000 0.00000 0.00000 0.00000 2.26616 A6 1.78736 0.00000 0.00000 0.00000 0.00000 1.78736 A7 1.78767 -0.00000 0.00000 -0.00000 -0.00000 1.78767 A8 1.96260 0.00000 0.00000 0.00000 0.00000 1.96260 A9 2.00995 -0.00000 0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A11 2.14956 0.00000 0.00000 -0.00000 -0.00000 2.14956 A12 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A13 2.14303 -0.00000 0.00000 0.00000 0.00000 2.14303 A14 2.21180 -0.00000 0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 0.00000 0.00000 -0.00000 -0.00000 1.95291 A16 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A17 1.85398 -0.00000 0.00000 -0.00000 -0.00000 1.85398 A18 1.92479 -0.00000 0.00000 0.00000 0.00000 1.92479 A19 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A20 1.90135 0.00000 0.00000 -0.00000 -0.00000 1.90135 A21 1.91807 0.00000 0.00000 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0.00000 2.09750 A59 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A60 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A61 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A62 2.10055 0.00000 0.00000 -0.00000 -0.00000 2.10055 A63 2.10640 -0.00000 0.00000 -0.00000 -0.00000 2.10640 A64 2.08099 0.00000 0.00000 -0.00000 -0.00000 2.08099 A65 2.09578 0.00000 0.00000 0.00000 0.00000 2.09578 A66 2.10508 -0.00000 0.00000 -0.00000 -0.00000 2.10508 A67 2.13234 0.00000 0.00000 0.00000 0.00000 2.13234 A68 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 A69 2.09118 0.00000 0.00000 0.00000 0.00000 2.09118 A70 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A71 2.10194 -0.00000 0.00000 -0.00000 -0.00000 2.10194 A72 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 A73 2.07411 0.00000 0.00000 -0.00000 -0.00000 2.07411 A74 2.13734 -0.00000 0.00000 -0.00000 -0.00000 2.13734 A75 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 A76 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A77 2.12621 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-1.05052 -0.00000 0.00000 -0.00000 -0.00000 -1.05052 D48 -0.03146 -0.00000 0.00000 -0.00000 -0.00000 -0.03146 D49 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D50 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 D51 -1.06490 -0.00000 0.00000 -0.00000 -0.00000 -1.06490 D52 -2.12678 -0.00000 0.00000 -0.00000 -0.00000 -2.12678 D53 1.04832 0.00000 0.00000 -0.00000 -0.00000 1.04832 D54 0.99091 -0.00000 0.00000 -0.00000 -0.00000 0.99091 D55 3.08910 -0.00000 0.00000 -0.00000 -0.00000 3.08910 D56 -1.09656 0.00000 0.00000 -0.00000 -0.00000 -1.09656 D57 -1.14297 -0.00000 0.00000 -0.00000 -0.00000 -1.14297 D58 0.95522 -0.00000 0.00000 -0.00000 -0.00000 0.95522 D59 3.05275 -0.00000 0.00000 -0.00000 -0.00000 3.05275 D60 3.06954 0.00000 0.00000 -0.00000 -0.00000 3.06954 D61 -1.11545 0.00000 0.00000 -0.00000 -0.00000 -1.11545 D62 0.98208 0.00000 0.00000 0.00000 0.00000 0.98208 D63 2.39220 -0.00000 0.00000 0.00000 0.00000 2.39221 D64 -0.76856 -0.00000 0.00000 0.00001 0.00001 -0.76856 D65 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0.00000 0.00000 0.00936 D84 -3.13739 -0.00000 0.00000 -0.00000 -0.00000 -3.13739 D85 0.00666 -0.00000 0.00000 -0.00000 -0.00000 0.00666 D86 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D87 -3.11430 0.00000 0.00000 0.00000 0.00000 -3.11430 D88 0.01749 0.00000 0.00000 0.00000 0.00000 0.01750 D89 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D90 0.00250 0.00000 0.00000 0.00000 0.00000 0.00251 D91 0.00926 0.00000 0.00000 0.00000 0.00000 0.00926 D92 -3.12936 0.00000 0.00000 0.00000 0.00000 -3.12936 D93 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D94 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D95 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00562 D96 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D97 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D98 -3.13678 -0.00000 0.00000 0.00000 0.00000 -3.13678 D99 3.13962 -0.00000 0.00000 -0.00000 -0.00000 3.13962 D100 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.11104 0.00000 0.00000 0.00000 0.00000 -3.11103 D102 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-3.14016 D120 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D121 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D122 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D123 -0.00727 0.00000 0.00000 0.00000 0.00000 -0.00727 D124 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.080492D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003749 7.876426 6.631048 2 9 0 -2.037016 10.798961 2.859969 3 9 0 2.342063 9.517011 -0.057527 4 8 0 1.068429 8.394006 4.422436 5 7 0 1.132549 11.116125 5.112542 6 7 0 2.111678 10.809759 5.992458 7 7 0 2.806420 12.409970 4.556688 8 7 0 -0.505588 7.375494 6.475054 9 7 0 3.789903 4.382674 12.017851 10 6 0 3.088126 11.611678 5.619908 11 6 0 1.571719 12.064845 4.262947 12 6 0 -0.112509 10.386955 5.120448 13 6 0 -0.073887 9.166367 4.164597 14 6 0 -1.363309 8.304990 4.347126 15 6 0 -1.347238 7.085093 3.417964 16 6 0 -1.492533 7.846432 5.774480 17 6 0 -2.215692 7.206387 8.006590 18 6 0 -0.890201 7.013081 7.750655 19 6 0 3.003254 4.831874 11.298725 20 6 0 0.112398 6.461231 8.677412 21 6 0 -0.129345 6.399452 10.053025 22 6 0 0.812288 5.864697 10.914066 23 6 0 2.024249 5.386536 10.408622 24 6 0 2.280180 5.453576 9.037255 25 6 0 1.330345 5.986995 8.182923 26 6 0 0.038767 9.658095 2.727441 27 6 0 1.154998 9.346331 1.957286 28 6 0 1.257124 9.832096 0.665143 29 6 0 0.283179 10.631354 0.093054 30 6 0 -0.835649 10.950745 0.852006 31 6 0 -0.934581 10.461744 2.140529 32 1 0 4.037361 11.627555 6.135791 33 1 0 0.962395 12.462197 3.463853 34 1 0 0.964554 8.014189 5.312974 35 1 0 -2.224909 8.931455 4.106361 36 1 0 -2.763569 6.975301 8.907120 37 1 0 -1.054943 6.790362 10.460659 38 1 0 0.620347 5.822172 11.979955 39 1 0 3.222309 5.085642 8.647624 40 1 0 1.524170 6.036180 7.118614 41 1 0 1.941971 8.734623 2.376191 42 1 0 0.407214 10.991288 -0.920808 43 1 0 -1.632906 11.572143 0.462402 44 1 0 -0.928011 11.056602 4.845640 45 1 0 -0.261641 10.050335 6.145825 46 1 0 -0.449625 6.493828 3.603957 47 1 0 -2.225853 6.459145 3.588470 48 1 0 -1.344595 7.399014 2.372615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867939 0.000000 3 F 8.718158 5.415858 0.000000 4 O 4.661384 4.227163 4.790966 0.000000 5 N 5.469047 3.901387 5.545242 2.808966 0.000000 6 N 5.931260 5.198487 6.190848 3.064180 1.351594 7 N 7.655982 5.378948 5.465878 4.377967 2.187431 8 N 2.552661 5.209054 7.441091 2.779953 4.304911 9 N 9.347602 12.609066 13.201228 9.010413 10.004209 10 C 7.217026 5.877487 6.097337 3.983281 2.080211 11 C 6.639704 4.073546 5.074583 3.708611 1.347127 12 C 4.116302 2.997206 5.795960 2.419438 1.442886 13 C 4.041215 2.867280 4.877100 1.402822 2.481057 14 C 2.844471 2.980840 5.882155 2.434532 3.836358 15 C 3.700560 3.818373 5.621762 2.925349 5.026943 16 C 1.737349 4.184288 7.176856 2.947268 4.245010 17 C 1.721075 6.279030 9.546837 5.004203 5.905275 18 C 2.542827 6.290221 8.813904 4.101247 5.280731 19 C 8.193936 11.498829 12.302526 7.982210 9.014444 20 C 3.987575 7.568258 9.518842 4.770161 5.951222 21 C 4.706758 8.644937 10.865095 6.092326 6.946060 22 C 6.078934 9.865799 11.664282 6.971677 7.831842 23 C 6.763903 10.137573 11.256203 6.767044 7.853138 24 C 6.291259 9.239599 9.961446 5.604554 6.984618 25 C 4.976207 7.926411 9.021619 4.472535 5.981165 26 C 5.260171 2.372344 3.616784 2.351836 3.001819 27 C 6.426496 3.621316 2.344723 2.644122 3.617778 28 C 7.587602 4.074733 1.341128 4.027525 4.630724 29 C 7.819137 3.614861 2.345941 4.936182 5.113872 30 C 6.895609 2.344832 3.602873 4.786480 4.696096 31 C 5.579435 1.358923 4.057138 3.673512 3.678872 32 H 7.993340 6.950945 6.759114 4.712322 3.121944 33 H 6.840375 3.482455 4.793508 4.180945 2.135190 34 H 4.183746 4.773009 5.744414 0.973709 3.112941 35 H 2.844948 2.253081 6.207904 3.351840 4.130097 36 H 2.459719 7.191404 10.625096 6.067069 6.835567 37 H 4.432076 8.648920 11.384485 6.598524 7.218012 38 H 6.779737 10.723999 12.708939 7.995699 8.686176 39 H 7.114693 9.685013 9.807728 5.782446 7.295932 40 H 4.911851 7.314519 8.017614 3.610598 5.475722 41 H 6.580308 4.508645 2.587507 2.250825 3.716764 42 H 8.852546 4.506165 2.581160 5.977736 6.078076 43 H 7.320501 2.551361 4.504916 5.751490 5.429502 44 H 4.196414 2.288922 6.091369 3.354742 2.078626 45 H 3.532772 3.809100 6.748725 2.735431 2.036504 46 H 4.195046 4.648387 5.508142 2.566140 5.113192 47 H 3.445446 4.404587 6.596188 3.910433 5.940465 48 H 4.595103 3.503798 4.897239 3.318804 5.240263 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344786 6.324198 0.000000 9 N 8.968234 11.003348 7.624357 0.000000 10 C 1.317314 1.359068 5.620615 9.679084 0.000000 11 C 2.204088 1.315250 5.585574 11.138879 2.084753 12 C 2.426144 3.595908 3.325413 9.942554 3.463159 13 C 3.289150 4.355556 2.954963 9.974277 4.253917 14 C 4.588738 5.855033 2.475425 10.038933 5.689414 15 C 5.697829 6.848641 3.184102 10.375516 6.709023 16 C 4.671099 6.386696 1.298710 8.881522 5.931561 17 C 5.980564 8.012534 2.301880 7.754402 7.296117 18 C 5.149495 7.279618 1.380734 6.857943 6.443156 19 C 8.042791 10.145015 6.484580 1.156607 8.844315 20 C 5.487786 7.721762 2.463364 5.385441 6.688078 21 C 6.400094 8.657641 3.727746 4.825810 7.561213 22 C 7.096780 9.339883 4.870743 3.504415 8.138509 23 C 6.994390 9.175268 5.082222 2.591311 7.925655 24 C 6.163431 8.291189 4.244896 3.508568 7.088953 25 C 5.354220 7.522166 2.866251 4.830108 6.426189 26 C 4.035297 4.310320 4.421674 11.323110 4.634808 27 C 4.397667 4.343958 5.201151 11.523697 4.720549 28 C 5.483281 4.918321 6.549589 12.845044 5.573974 29 C 6.178851 5.427177 7.207823 13.912006 6.274941 30 C 5.927129 5.396172 6.671584 13.755413 6.210132 31 C 4.923227 4.860916 5.338266 12.523472 5.441563 32 H 2.097043 2.149640 6.231654 9.335318 1.080478 33 H 3.231910 2.144165 6.090719 12.101421 3.144947 34 H 3.097225 4.825694 1.979818 8.131782 4.188758 35 H 5.088357 6.133280 3.314784 10.929824 6.140258 36 H 6.853201 8.915529 3.342690 7.703659 8.157456 37 H 6.793222 9.019256 4.065613 5.629773 7.990180 38 H 7.934118 10.162819 5.829620 3.481332 8.947542 39 H 6.406944 8.399672 4.884741 3.489235 7.195430 40 H 4.939681 6.988049 2.515521 5.645366 5.981493 41 H 4.172814 4.360048 4.963714 10.738525 4.484732 42 H 7.122597 6.145878 8.282871 14.917281 7.095995 43 H 6.721954 6.096946 7.418538 14.650042 6.992108 44 H 3.258194 3.982596 4.047714 10.873851 4.127585 45 H 2.496576 4.184045 2.706045 9.111426 3.733004 46 H 5.558100 6.819843 3.003942 9.655267 6.540041 47 H 6.597059 7.853250 3.483013 10.561985 7.675527 48 H 6.056589 6.863729 4.187421 11.335429 6.923905 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334497 1.550799 0.000000 14 C 4.770533 2.548942 1.561376 0.000000 15 C 5.833716 3.914754 2.551584 1.533542 0.000000 16 C 5.428571 2.964200 2.519227 1.504764 2.480708 17 C 7.208603 4.782176 4.815574 3.914736 4.671660 18 C 6.614036 4.348082 4.261786 3.671085 4.357324 19 C 10.191532 8.873444 8.896764 8.913705 9.279556 20 C 7.281319 5.302253 5.264785 4.932397 5.493772 21 C 8.277397 6.342774 6.506341 6.140930 6.780663 22 C 9.124470 7.407569 7.565822 7.335732 7.895851 23 C 9.087019 7.585164 7.594547 7.532241 7.944892 24 C 8.185647 6.738291 6.562716 6.588087 6.884507 25 C 7.236348 5.551598 5.312930 5.228979 5.574953 26 C 3.240396 2.506113 1.523123 2.533790 3.003028 27 C 3.588879 3.563014 2.532739 3.624582 3.675318 28 C 4.245979 4.693986 3.802757 4.770295 4.680465 29 C 4.593826 5.048860 4.341791 5.120549 5.127305 30 C 4.321014 4.365820 3.838951 4.415235 4.667883 31 C 3.654604 3.092137 2.552577 3.115199 3.633718 32 H 3.127004 4.448756 5.181256 6.588323 7.550791 33 H 1.080609 2.864673 3.525254 4.844733 5.852329 34 H 4.228359 2.612881 1.929933 2.537001 3.130282 35 H 4.925143 2.758457 2.164595 1.092145 2.157140 36 H 8.140425 5.745119 5.875941 4.952005 5.669998 37 H 8.551676 6.507036 6.800608 6.305908 7.054916 38 H 9.971374 8.272072 8.529093 8.267972 8.875474 39 H 8.405898 7.187900 6.900345 7.063029 7.226887 40 H 6.670974 5.059707 4.591086 4.600672 4.800001 41 H 3.845428 3.805527 2.729191 3.872214 3.824282 42 H 5.420324 6.093611 5.424310 6.172688 6.096016 43 H 4.995650 5.041197 4.682366 5.083115 5.380574 44 H 2.757668 1.090408 2.183194 2.830083 4.241096 45 H 3.311297 1.089473 2.177594 2.737739 4.172817 46 H 5.962913 4.191638 2.756440 2.160423 1.090824 47 H 6.804436 4.716023 3.505985 2.174095 1.092176 48 H 5.817922 4.242218 2.819474 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611646 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228846 0.000000 21 C 4.717836 3.031812 2.501270 3.717828 1.398058 22 C 5.971166 4.407064 3.771529 2.452553 2.418330 23 C 6.316179 5.201799 4.266668 1.434707 2.794143 24 C 5.532163 4.934317 3.760148 2.454301 2.417465 25 C 4.150512 3.753983 2.484056 3.720369 1.397432 26 C 3.861535 6.242024 5.752543 10.273631 6.754814 27 C 4.881607 7.248102 6.571911 10.538446 7.387213 28 C 6.132601 8.535317 7.922267 11.879573 8.767530 29 C 6.571723 8.977684 8.550296 12.907356 9.545171 30 C 5.856535 8.192240 7.943521 12.700854 9.071466 31 C 4.511848 6.830027 6.585496 11.448779 7.735057 32 H 6.708738 7.883354 6.941326 8.596891 6.968218 33 H 5.715851 7.639387 7.176464 11.125293 7.994703 34 H 2.505675 4.245241 3.222517 7.079028 3.802274 35 H 2.120441 4.264708 4.329259 9.791341 5.697326 36 H 3.491108 1.079132 2.201897 6.600781 2.930567 37 H 4.823592 2.746428 2.724127 4.583339 2.156613 38 H 6.860745 5.074131 4.646182 2.668897 3.401941 39 H 6.173059 5.871996 4.629505 2.672213 3.400688 40 H 3.766193 4.018016 2.680112 4.594711 2.145605 41 H 4.912542 7.164011 6.314250 9.796396 6.944136 42 H 7.637148 10.045075 9.628275 13.928201 10.617634 43 H 6.489900 8.735802 8.628748 13.577596 9.831272 44 H 3.389192 5.145277 4.979016 9.790014 6.073085 45 H 2.551506 3.920306 3.492202 8.027718 4.408005 46 H 2.761949 4.796865 4.202241 8.596157 5.104594 47 H 2.690904 4.480877 4.406200 9.457252 5.600425 48 H 3.434349 5.704173 5.410982 10.255215 6.538557 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019426 9.055884 9.010488 7.906685 6.701301 27 C 8.710604 9.615776 9.373401 8.157545 7.076330 28 C 10.091465 10.999025 10.737172 9.503175 8.444358 29 C 10.829598 11.836185 11.702580 10.525974 9.386832 30 C 10.289406 11.394237 11.422274 10.340481 9.114422 31 C 8.930745 10.057801 10.142671 9.109406 7.852630 32 H 7.748497 8.151290 7.826878 7.044444 6.582902 33 H 9.020308 9.952649 9.971075 9.050974 8.020801 34 H 5.125629 6.001311 5.830364 4.707216 3.532694 35 H 6.794501 8.060672 8.386912 7.530285 6.158575 36 H 2.929818 4.248297 5.263259 5.269914 4.273330 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146707 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398807 2.151046 1.083880 2.146604 40 H 3.387749 3.865442 3.390615 2.142933 1.082932 41 H 8.287167 9.077884 8.702666 7.432996 6.453037 42 H 11.907890 12.903886 12.742999 11.547176 10.429431 43 H 10.999885 12.156941 12.270445 11.237314 9.979038 44 H 7.031626 8.173757 8.474211 7.697793 6.475998 45 H 5.349080 6.434984 6.719208 5.995950 4.816111 46 H 6.457705 7.444859 7.324589 6.168848 4.938836 47 H 6.796277 7.952864 8.107301 7.141762 5.829106 48 H 7.839939 8.942185 8.942963 7.832059 6.550480 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439837 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611094 5.565241 6.393855 7.183381 7.219604 33 H 3.042758 3.466332 3.851892 3.895587 3.512719 34 H 3.200701 3.615455 4.999271 5.878894 5.635985 35 H 2.748391 4.026713 4.977719 5.028598 4.074113 36 H 7.296500 8.323290 9.605074 10.016844 9.187268 37 H 8.320021 9.150091 10.514272 11.136921 10.472969 38 H 10.033024 10.637643 12.021229 12.827328 12.339102 39 H 8.129627 8.196820 9.492670 10.610093 10.565894 40 H 5.882779 6.142694 7.491834 8.486117 8.306146 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140400 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716109 3.950512 4.873478 4.922895 3.996104 45 H 3.453903 4.477315 5.691410 6.104952 5.400438 46 H 3.319547 3.663757 4.763785 5.475634 5.252271 47 H 4.012874 4.735690 5.661604 5.993372 5.440163 48 H 2.672646 3.195701 3.950226 4.277157 3.896930 31 32 33 34 35 31 C 0.000000 32 H 6.483937 0.000000 33 H 3.058025 4.158281 0.000000 34 H 4.434146 4.814102 4.817055 0.000000 35 H 2.805570 7.113618 4.799777 3.531284 0.000000 36 H 7.828617 8.693467 8.580093 5.281674 5.211908 37 H 9.094949 8.248301 9.230095 5.663460 6.806629 38 H 10.988983 8.918111 10.804209 7.026525 8.930656 39 H 9.408746 7.054803 9.294743 4.979331 8.067561 40 H 7.100170 6.208506 7.413944 2.736060 5.613545 41 H 3.363486 5.185972 4.004670 3.177902 4.516096 42 H 3.384171 7.961055 4.658009 6.930641 6.036837 43 H 2.129966 8.021368 4.066508 6.552395 4.538958 44 H 2.769752 5.161917 2.731056 3.613375 2.597061 45 H 4.082217 4.579208 3.808978 2.518548 3.043965 46 H 4.256896 7.273127 6.134725 2.689264 3.057135 47 H 4.448002 8.510532 6.798315 3.945982 2.525972 48 H 3.098756 7.810730 5.669993 3.788973 2.475723 36 37 38 39 40 36 H 0.000000 37 H 2.316698 0.000000 38 H 4.714118 2.460132 0.000000 39 H 6.282427 4.948540 4.291517 0.000000 40 H 4.739769 4.288342 4.949276 2.474888 0.000000 41 H 8.239561 8.838566 10.122319 7.367849 5.472360 42 H 11.080171 12.219798 13.899456 11.591217 9.509626 43 H 9.681045 11.097956 13.068793 11.517190 9.215160 44 H 6.043336 7.053038 8.983046 8.205644 6.031935 45 H 4.831173 5.465761 7.258950 6.560876 4.499876 46 H 5.806005 6.889753 8.470733 6.395675 4.056861 47 H 5.370624 6.979091 8.883897 7.560689 5.167542 48 H 6.700208 8.116083 9.932191 8.098397 5.710660 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441460 5.919376 4.469389 0.000000 45 H 4.560388 7.160311 6.041321 1.774007 0.000000 46 H 3.499757 6.436988 6.087595 4.752845 4.375520 47 H 4.900834 6.914257 6.022179 4.939786 4.826473 48 H 3.547587 5.178793 4.598592 4.434788 4.737024 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338054 0.0735403 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1359091476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0948025560 Hartrees. 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-44707.chk" B after Tr= 0.000010 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000292 -0.000000290 2 9 0.000000005 -0.000000100 -0.000000089 3 9 0.000000360 0.000000316 0.000000173 4 8 0.000000126 0.000000082 0.000000059 5 7 -0.000000200 0.000000058 0.000000148 6 7 -0.000000183 0.000000082 0.000000078 7 7 -0.000000256 0.000000233 0.000000371 8 7 0.000000026 -0.000000188 -0.000000109 9 7 -0.000000154 0.000000099 0.000000086 10 6 -0.000000184 0.000000352 0.000000244 11 6 -0.000000163 0.000000261 0.000000424 12 6 -0.000000160 -0.000000190 -0.000000028 13 6 0.000000003 0.000000039 0.000000100 14 6 0.000000133 -0.000000163 -0.000000148 15 6 0.000000267 -0.000000005 -0.000000183 16 6 -0.000000022 -0.000000056 -0.000000196 17 6 -0.000000110 -0.000000301 -0.000000192 18 6 -0.000000017 -0.000000159 -0.000000023 19 6 -0.000000285 0.000000148 0.000000117 20 6 -0.000000114 -0.000000077 -0.000000094 21 6 -0.000000229 -0.000000143 -0.000000094 22 6 -0.000000168 -0.000000133 -0.000000014 23 6 -0.000000032 -0.000000074 0.000000098 24 6 0.000000020 0.000000034 0.000000108 25 6 0.000000006 0.000000012 -0.000000000 26 6 0.000000116 0.000000038 -0.000000104 27 6 0.000000262 0.000000205 0.000000055 28 6 0.000000249 0.000000217 0.000000190 29 6 0.000000243 0.000000094 0.000000026 30 6 0.000000160 0.000000049 0.000000017 31 6 0.000000099 -0.000000087 -0.000000064 32 1 -0.000000380 0.000000279 0.000000354 33 1 -0.000000200 0.000000107 0.000000128 34 1 0.000000009 0.000000094 0.000000036 35 1 0.000000099 -0.000000224 -0.000000195 36 1 -0.000000129 -0.000000373 -0.000000343 37 1 -0.000000211 -0.000000267 -0.000000167 38 1 -0.000000272 -0.000000131 -0.000000071 39 1 0.000000010 0.000000144 0.000000127 40 1 0.000000082 0.000000032 -0.000000001 41 1 0.000000173 0.000000252 0.000000130 42 1 0.000000284 0.000000204 0.000000072 43 1 0.000000141 -0.000000014 -0.000000084 44 1 -0.000000256 -0.000000047 -0.000000060 45 1 -0.000000157 -0.000000117 -0.000000028 46 1 0.000000352 -0.000000037 -0.000000110 47 1 0.000000323 -0.000000182 -0.000000271 48 1 0.000000331 -0.000000069 -0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000424 RMS 0.000000177 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 0.000000065 Search for a local minimum. Step number 150 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 52 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 DE= 3.50D-11 DEPred=-8.08D-12 R=-4.33D+00 Trust test=-4.33D+00 RLast= 4.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00000 0.00006 0.00316 0.00367 0.00489 Eigenvalues --- 0.00667 0.00782 0.00866 0.01098 0.01376 Eigenvalues --- 0.01542 0.01638 0.01681 0.01735 0.01836 Eigenvalues --- 0.01920 0.01938 0.01996 0.02068 0.02126 Eigenvalues --- 0.02177 0.02180 0.02201 0.02237 0.02267 Eigenvalues --- 0.02271 0.02309 0.02388 0.02441 0.02720 Eigenvalues --- 0.02761 0.02945 0.03481 0.04252 0.04471 Eigenvalues --- 0.04554 0.04856 0.05029 0.05167 0.05411 Eigenvalues --- 0.05568 0.05634 0.06067 0.06447 0.06714 Eigenvalues --- 0.07482 0.08229 0.08649 0.08920 0.11083 Eigenvalues --- 0.12134 0.12916 0.13586 0.14396 0.14680 Eigenvalues --- 0.14764 0.14909 0.15221 0.15566 0.15743 Eigenvalues --- 0.15841 0.15895 0.16020 0.16229 0.16623 Eigenvalues --- 0.17805 0.18287 0.18763 0.19702 0.20074 Eigenvalues --- 0.21187 0.21477 0.21931 0.22197 0.22377 Eigenvalues --- 0.22727 0.22968 0.23311 0.23789 0.24041 Eigenvalues --- 0.24233 0.24972 0.25086 0.25932 0.26433 Eigenvalues --- 0.27016 0.28144 0.28567 0.29587 0.30682 Eigenvalues --- 0.31125 0.31910 0.33217 0.33620 0.34154 Eigenvalues --- 0.34257 0.34567 0.34757 0.34773 0.35501 Eigenvalues --- 0.35555 0.35572 0.35650 0.35765 0.35986 Eigenvalues --- 0.36290 0.36459 0.36564 0.36995 0.37263 Eigenvalues --- 0.37935 0.38045 0.39150 0.39903 0.41220 Eigenvalues --- 0.41698 0.42423 0.42952 0.44033 0.44361 Eigenvalues --- 0.45273 0.45526 0.46309 0.47040 0.47699 Eigenvalues --- 0.48370 0.49581 0.49936 0.50865 0.51276 Eigenvalues --- 0.53207 0.53800 0.54671 0.56203 0.59336 Eigenvalues --- 0.62455 0.66366 1.26949 Eigenvalue 1 is 4.42D-07 Eigenvector: D58 D59 D57 D48 D52 1 -0.25200 -0.24700 -0.23335 -0.21671 -0.20855 D55 D76 D50 D56 D61 1 -0.20104 -0.19967 -0.19813 -0.19604 -0.18950 Eigenvalue 2 is 5.58D-05 Eigenvector: D76 D75 D74 D73 D63 1 0.31244 0.31095 0.26070 0.25921 -0.20902 D57 D59 D67 D54 D58 1 -0.19660 -0.18944 -0.18732 -0.18569 -0.18527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-5.85807645D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00015025 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 3.28311 -0.00000 0.00000 0.00001 0.00001 3.28313 R2 3.25236 -0.00000 0.00000 0.00001 0.00001 3.25237 R3 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R4 2.53436 0.00000 0.00000 0.00001 0.00001 2.53437 R5 2.65095 -0.00000 0.00000 0.00003 0.00003 2.65098 R6 1.84004 -0.00000 0.00000 0.00000 0.00000 1.84005 R7 2.55414 -0.00000 0.00000 0.00001 0.00001 2.55415 R8 2.54570 0.00000 0.00000 -0.00001 -0.00001 2.54569 R9 2.72666 0.00000 0.00000 -0.00002 -0.00002 2.72664 R10 2.48936 0.00000 0.00000 -0.00001 -0.00001 2.48936 R11 2.56827 -0.00000 0.00000 0.00002 0.00002 2.56828 R12 2.48546 -0.00000 0.00000 -0.00001 -0.00001 2.48546 R13 2.45421 0.00000 0.00000 -0.00000 -0.00000 2.45420 R14 2.60921 0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 -0.00000 0.00000 -0.00001 -0.00001 2.18566 R16 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04205 R18 2.93059 -0.00000 0.00000 -0.00001 -0.00001 2.93058 R19 2.06057 0.00000 0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R21 2.95057 -0.00000 0.00000 -0.00001 -0.00001 2.95056 R22 2.87829 0.00000 0.00000 0.00001 0.00001 2.87830 R23 2.89797 -0.00000 0.00000 -0.00001 -0.00001 2.89796 R24 2.84359 0.00000 0.00000 -0.00001 -0.00001 2.84358 R25 2.06386 -0.00000 0.00000 0.00001 0.00001 2.06386 R26 2.06136 0.00000 0.00000 0.00001 0.00001 2.06136 R27 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 R28 2.06258 0.00000 0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 -0.00000 0.00000 0.00001 0.00001 2.57711 R30 2.03926 -0.00000 0.00000 0.00000 0.00000 2.03927 R31 2.78286 -0.00000 0.00000 -0.00001 -0.00001 2.78285 R32 2.71120 -0.00000 0.00000 0.00000 0.00000 2.71120 R33 2.64195 0.00000 0.00000 -0.00000 -0.00000 2.64194 R34 2.64076 0.00000 0.00000 -0.00001 -0.00001 2.64076 R35 2.61441 0.00000 0.00000 0.00001 0.00001 2.61441 R36 2.04903 -0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64086 -0.00000 0.00000 -0.00001 -0.00001 2.64085 R38 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 0.00000 0.00001 0.00001 2.63930 R40 2.61616 0.00000 0.00000 -0.00001 -0.00001 2.61616 R41 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R42 2.04644 0.00000 0.00000 0.00000 0.00000 2.04645 R43 2.62958 -0.00000 0.00000 -0.00001 -0.00001 2.62957 R44 2.63054 -0.00000 0.00000 -0.00001 -0.00001 2.63053 R45 2.61577 -0.00000 0.00000 0.00000 0.00000 2.61577 R46 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 -0.00000 0.00000 0.00000 0.00000 2.61485 R48 2.62515 0.00000 0.00000 0.00000 0.00000 2.62515 R49 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R51 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 0.00000 0.00000 -0.00001 -0.00001 1.55983 A2 1.87129 -0.00000 0.00000 0.00001 0.00001 1.87131 A3 1.91139 -0.00000 0.00000 -0.00001 -0.00001 1.91138 A4 2.10248 0.00000 0.00000 -0.00000 -0.00000 2.10248 A5 2.26616 0.00000 0.00000 0.00000 0.00000 2.26616 A6 1.78736 0.00000 0.00000 0.00000 0.00000 1.78736 A7 1.78767 -0.00000 0.00000 -0.00001 -0.00001 1.78766 A8 1.96260 -0.00000 0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 -0.00000 0.00000 0.00000 0.00000 2.00995 A10 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 0.00000 0.00000 -0.00000 -0.00000 2.14956 A12 1.92835 0.00000 0.00000 0.00001 0.00001 1.92837 A13 2.14303 -0.00000 0.00000 -0.00001 -0.00001 2.14302 A14 2.21180 -0.00000 0.00000 -0.00001 -0.00001 2.21180 A15 1.95291 0.00000 0.00000 0.00001 0.00001 1.95292 A16 1.91093 -0.00000 0.00000 -0.00004 -0.00004 1.91089 A17 1.85398 -0.00000 0.00000 0.00001 0.00001 1.85399 A18 1.92479 0.00000 0.00000 0.00002 0.00002 1.92481 A19 1.91806 -0.00000 0.00000 -0.00002 -0.00002 1.91803 A20 1.90135 0.00000 0.00000 0.00003 0.00003 1.90138 A21 1.91807 -0.00000 0.00000 -0.00001 -0.00001 1.91806 A22 1.92542 0.00000 0.00000 -0.00001 -0.00001 1.92541 A23 1.86601 -0.00000 0.00000 -0.00001 -0.00001 1.86601 A24 1.91940 -0.00000 0.00000 -0.00001 -0.00001 1.91940 A25 1.90637 0.00000 0.00000 0.00002 0.00002 1.90640 A26 1.92782 -0.00000 0.00000 0.00001 0.00001 1.92784 A27 1.93838 0.00000 0.00000 -0.00001 -0.00001 1.93837 A28 1.92829 0.00000 0.00000 0.00001 0.00001 1.92830 A29 1.88523 -0.00000 0.00000 0.00001 0.00001 1.88524 A30 1.91050 0.00000 0.00000 -0.00000 -0.00000 1.91050 A31 1.90815 0.00000 0.00000 -0.00000 -0.00000 1.90815 A32 1.89248 -0.00000 0.00000 -0.00000 -0.00000 1.89248 A33 1.91399 -0.00000 0.00000 -0.00002 -0.00002 1.91397 A34 1.93145 0.00000 0.00000 0.00001 0.00001 1.93146 A35 1.93000 0.00000 0.00000 0.00001 0.00001 1.93001 A36 1.90149 -0.00000 0.00000 -0.00001 -0.00001 1.90149 A37 1.89358 -0.00000 0.00000 0.00001 0.00001 1.89359 A38 1.89263 -0.00000 0.00000 -0.00001 -0.00001 1.89262 A39 1.98376 -0.00000 0.00000 0.00001 0.00001 1.98377 A40 2.13780 -0.00000 0.00000 -0.00003 -0.00003 2.13777 A41 2.16148 0.00000 0.00000 0.00002 0.00002 2.16150 A42 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A43 2.11514 -0.00000 0.00000 0.00002 0.00002 2.11516 A44 2.23918 0.00000 0.00000 -0.00002 -0.00002 2.23916 A45 1.98988 -0.00000 0.00000 0.00000 0.00000 1.98988 A46 2.08302 0.00000 0.00000 0.00002 0.00002 2.08304 A47 2.21023 -0.00000 0.00000 -0.00003 -0.00003 2.21020 A48 2.11537 -0.00000 0.00000 -0.00002 -0.00002 2.11535 A49 2.09193 0.00000 0.00000 0.00001 0.00001 2.09194 A50 2.07588 -0.00000 0.00000 0.00001 0.00001 2.07589 A51 2.10804 0.00000 0.00000 -0.00000 -0.00000 2.10804 A52 2.09622 -0.00000 0.00000 -0.00002 -0.00002 2.09621 A53 2.07874 -0.00000 0.00000 0.00002 0.00002 2.07876 A54 2.09142 -0.00000 0.00000 -0.00001 -0.00001 2.09141 A55 2.10213 -0.00000 0.00000 0.00001 0.00001 2.10214 A56 2.08960 0.00000 0.00000 -0.00000 -0.00000 2.08959 A57 2.09402 -0.00000 0.00000 -0.00001 -0.00001 2.09401 A58 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09751 A59 2.09166 0.00000 0.00000 0.00001 0.00001 2.09167 A60 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A61 2.08973 0.00000 0.00000 -0.00000 -0.00000 2.08973 A62 2.10055 -0.00000 0.00000 0.00000 0.00000 2.10056 A63 2.10640 -0.00000 0.00000 -0.00001 -0.00001 2.10639 A64 2.08099 0.00000 0.00000 -0.00000 -0.00000 2.08099 A65 2.09578 0.00000 0.00000 0.00001 0.00001 2.09579 A66 2.10508 0.00000 0.00000 0.00000 0.00000 2.10508 A67 2.13234 -0.00000 0.00000 -0.00000 -0.00000 2.13234 A68 2.04530 0.00000 0.00000 -0.00000 -0.00000 2.04530 A69 2.09118 0.00000 0.00000 0.00000 0.00000 2.09118 A70 2.09001 -0.00000 0.00000 -0.00001 -0.00001 2.09000 A71 2.10194 0.00000 0.00000 0.00001 0.00001 2.10195 A72 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 A73 2.07411 0.00000 0.00000 -0.00000 -0.00000 2.07410 A74 2.13734 -0.00000 0.00000 -0.00000 -0.00000 2.13734 A75 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06440 A76 2.09257 0.00000 0.00000 0.00001 0.00001 2.09258 A77 2.12621 -0.00000 0.00000 -0.00001 -0.00001 2.12620 A78 2.07805 -0.00000 0.00000 -0.00000 -0.00000 2.07805 A79 2.12719 -0.00000 0.00000 -0.00001 -0.00001 2.12718 A80 2.07795 0.00000 0.00000 0.00001 0.00001 2.07796 A81 2.07980 -0.00000 0.00000 -0.00000 -0.00000 2.07980 A82 2.05327 0.00000 0.00000 -0.00000 -0.00000 2.05326 A83 2.15009 -0.00000 0.00000 0.00000 0.00000 2.15010 A84 3.13950 0.00000 0.00000 0.00004 0.00004 3.13954 A85 3.14453 0.00000 0.00000 0.00001 0.00001 3.14455 D1 -0.00088 0.00000 0.00000 0.00005 0.00005 -0.00083 D2 3.12333 0.00000 0.00000 -0.00004 -0.00004 3.12329 D3 0.00786 -0.00000 0.00000 0.00000 0.00000 0.00786 D4 -3.11158 0.00000 0.00000 -0.00000 -0.00000 -3.11158 D5 1.15828 -0.00000 0.00000 -0.00011 -0.00011 1.15817 D6 -0.96101 0.00000 0.00000 -0.00008 -0.00008 -0.96109 D7 -3.05787 0.00000 0.00000 -0.00009 -0.00009 -3.05796 D8 0.00897 0.00000 0.00000 0.00001 0.00001 0.00898 D9 3.07335 0.00000 0.00000 -0.00006 -0.00006 3.07329 D10 -0.01112 -0.00000 0.00000 -0.00003 -0.00003 -0.01114 D11 3.13155 0.00000 0.00000 -0.00001 -0.00001 3.13154 D12 -3.06601 -0.00000 0.00000 0.00004 0.00004 -3.06596 D13 0.07666 -0.00000 0.00000 0.00006 0.00006 0.07672 D14 -1.59051 0.00000 0.00000 0.00002 0.00002 -1.59050 D15 2.55320 0.00000 0.00000 0.00002 0.00002 2.55322 D16 0.50265 0.00000 0.00000 0.00000 0.00000 0.50265 D17 1.45624 0.00000 0.00000 -0.00006 -0.00006 1.45618 D18 -0.68322 0.00000 0.00000 -0.00006 -0.00006 -0.68329 D19 -2.73378 0.00000 0.00000 -0.00008 -0.00008 -2.73385 D20 -0.00429 0.00000 0.00000 0.00002 0.00002 -0.00427 D21 3.13073 0.00000 0.00000 -0.00001 -0.00001 3.13073 D22 -0.00208 -0.00000 0.00000 -0.00003 -0.00003 -0.00211 D23 -3.13699 -0.00000 0.00000 -0.00001 -0.00001 -3.13700 D24 0.00781 0.00000 0.00000 0.00003 0.00003 0.00784 D25 -3.13491 -0.00000 0.00000 0.00002 0.00002 -3.13489 D26 -0.00636 -0.00000 0.00000 -0.00008 -0.00008 -0.00644 D27 -3.13030 -0.00000 0.00000 0.00001 0.00001 -3.13029 D28 0.01278 0.00000 0.00000 0.00009 0.00009 0.01286 D29 -3.13988 0.00000 0.00000 0.00004 0.00004 -3.13984 D30 0.88829 0.00000 0.00000 0.00006 0.00006 0.88835 D31 3.01117 0.00000 0.00000 0.00004 0.00004 3.01121 D32 -1.15368 0.00000 0.00000 0.00006 0.00006 -1.15362 D33 3.01984 0.00000 0.00000 0.00003 0.00003 3.01987 D34 -1.14046 0.00000 0.00000 0.00000 0.00000 -1.14046 D35 0.97787 0.00000 0.00000 0.00003 0.00003 0.97790 D36 -1.16693 0.00000 0.00000 0.00006 0.00006 -1.16687 D37 0.95595 0.00000 0.00000 0.00003 0.00003 0.95599 D38 3.07429 -0.00000 0.00000 0.00006 0.00006 3.07435 D39 -1.01743 -0.00000 0.00000 -0.00002 -0.00002 -1.01745 D40 1.10609 0.00000 0.00000 -0.00002 -0.00002 1.10607 D41 -3.10976 -0.00000 0.00000 -0.00001 -0.00001 -3.10977 D42 -3.13593 0.00000 0.00000 0.00001 0.00001 -3.13592 D43 -1.01241 0.00000 0.00000 0.00000 0.00000 -1.01240 D44 1.05493 0.00000 0.00000 0.00002 0.00002 1.05495 D45 1.04181 -0.00000 0.00000 -0.00003 -0.00003 1.04178 D46 -3.11786 0.00000 0.00000 -0.00003 -0.00003 -3.11789 D47 -1.05052 -0.00000 0.00000 -0.00002 -0.00002 -1.05054 D48 -0.03146 0.00000 0.00000 -0.00010 -0.00010 -0.03156 D49 -3.13955 0.00000 0.00000 -0.00006 -0.00006 -3.13960 D50 2.04319 0.00000 0.00000 -0.00010 -0.00010 2.04308 D51 -1.06490 0.00000 0.00000 -0.00006 -0.00006 -1.06496 D52 -2.12678 -0.00000 0.00000 -0.00009 -0.00009 -2.12687 D53 1.04832 -0.00000 0.00000 -0.00004 -0.00004 1.04827 D54 0.99091 0.00000 0.00000 0.00007 0.00007 0.99098 D55 3.08910 0.00000 0.00000 0.00006 0.00006 3.08916 D56 -1.09656 0.00000 0.00000 0.00006 0.00006 -1.09650 D57 -1.14297 -0.00000 0.00000 0.00006 0.00006 -1.14291 D58 0.95522 -0.00000 0.00000 0.00005 0.00005 0.95527 D59 3.05275 -0.00000 0.00000 0.00005 0.00005 3.05280 D60 3.06954 -0.00000 0.00000 0.00007 0.00007 3.06961 D61 -1.11545 -0.00000 0.00000 0.00005 0.00005 -1.11540 D62 0.98208 -0.00000 0.00000 0.00006 0.00006 0.98213 D63 2.39221 -0.00000 0.00000 0.00018 0.00018 2.39239 D64 -0.76856 -0.00000 0.00000 0.00009 0.00009 -0.76847 D65 -1.75108 -0.00000 0.00000 0.00018 0.00018 -1.75090 D66 1.37135 -0.00000 0.00000 0.00008 0.00008 1.37143 D67 0.32930 -0.00000 0.00000 0.00017 0.00017 0.32947 D68 -2.83146 -0.00000 0.00000 0.00007 0.00007 -2.83139 D69 -0.01316 0.00000 0.00000 -0.00005 -0.00005 -0.01321 D70 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D71 3.10428 -0.00000 0.00000 -0.00004 -0.00004 3.10424 D72 -0.02529 -0.00000 0.00000 0.00001 0.00001 -0.02528 D73 2.85369 -0.00000 0.00000 -0.00024 -0.00024 2.85345 D74 -0.28887 -0.00000 0.00000 -0.00025 -0.00025 -0.28912 D75 -0.30050 -0.00000 0.00000 -0.00029 -0.00029 -0.30080 D76 2.84013 -0.00000 0.00000 -0.00030 -0.00030 2.83983 D77 3.12811 -0.00000 0.00000 -0.00001 -0.00001 3.12810 D78 -0.03432 -0.00000 0.00000 -0.00003 -0.00003 -0.03435 D79 -0.01253 0.00000 0.00000 -0.00000 -0.00000 -0.01253 D80 3.10822 -0.00000 0.00000 -0.00002 -0.00002 3.10820 D81 -3.13129 0.00000 0.00000 0.00003 0.00003 -3.13126 D82 0.00515 -0.00000 0.00000 0.00001 0.00001 0.00515 D83 0.00936 0.00000 0.00000 0.00002 0.00002 0.00939 D84 -3.13739 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0.00003 0.00003 0.01927 D103 -0.00132 -0.00000 0.00000 -0.00004 -0.00004 -0.00137 D104 3.12895 0.00000 0.00000 -0.00001 -0.00001 3.12894 D105 -0.02424 0.00000 0.00000 0.00004 0.00004 -0.02420 D106 3.10848 0.00000 0.00000 0.00001 0.00001 3.10848 D107 -3.13342 0.00000 0.00000 0.00008 0.00008 -3.13334 D108 -0.00070 0.00000 0.00000 0.00004 0.00004 -0.00065 D109 -3.14079 0.00000 0.00000 0.00002 0.00002 -3.14077 D110 0.00246 0.00000 0.00000 0.00001 0.00001 0.00247 D111 0.01220 -0.00000 0.00000 -0.00001 -0.00001 0.01219 D112 -3.12774 -0.00000 0.00000 -0.00003 -0.00003 -3.12777 D113 -3.14142 0.00000 0.00000 0.00002 0.00002 -3.14140 D114 -0.00177 -0.00000 0.00000 -0.00003 -0.00003 -0.00180 D115 -0.00148 0.00000 0.00000 0.00003 0.00003 -0.00145 D116 3.13816 -0.00000 0.00000 -0.00001 -0.00001 3.13815 D117 -0.00055 -0.00000 0.00000 -0.00003 -0.00003 -0.00058 D118 3.14123 -0.00000 0.00000 -0.00005 -0.00005 3.14118 D119 -3.14016 -0.00000 0.00000 0.00001 0.00001 -3.14014 D120 0.00162 0.00000 0.00000 -0.00001 -0.00001 0.00161 D121 3.13450 -0.00000 0.00000 -0.00004 -0.00004 3.13446 D122 0.00165 0.00000 0.00000 -0.00001 -0.00001 0.00165 D123 -0.00727 -0.00000 0.00000 -0.00002 -0.00002 -0.00729 D124 -3.14012 0.00000 0.00000 0.00001 0.00001 -3.14010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000798 0.000006 NO RMS Displacement 0.000150 0.000004 NO Predicted change in Energy=-5.777057D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003786 7.876128 6.630949 2 9 0 -2.037032 10.798975 2.860002 3 9 0 2.342094 9.517219 -0.057504 4 8 0 1.068417 8.393957 4.422381 5 7 0 1.132573 11.116089 5.112551 6 7 0 2.111770 10.809677 5.992384 7 7 0 2.806425 12.409924 4.556608 8 7 0 -0.505554 7.375472 6.475031 9 7 0 3.789867 4.382868 12.018024 10 6 0 3.088204 11.611578 5.619778 11 6 0 1.571705 12.064811 4.262948 12 6 0 -0.112466 10.386904 5.120496 13 6 0 -0.073895 9.166364 4.164586 14 6 0 -1.363318 8.305006 4.347127 15 6 0 -1.347286 7.085153 3.417914 16 6 0 -1.492513 7.846380 5.774458 17 6 0 -2.215707 7.206100 8.006490 18 6 0 -0.890174 7.012984 7.750607 19 6 0 3.003210 4.832020 11.298881 20 6 0 0.112421 6.461200 8.677403 21 6 0 -0.129298 6.399635 10.053027 22 6 0 0.812318 5.864933 10.914125 23 6 0 2.024218 5.386599 10.408713 24 6 0 2.280121 5.453421 9.037326 25 6 0 1.330318 5.986810 8.182944 26 6 0 0.038754 9.658128 2.727437 27 6 0 1.155013 9.346451 1.957297 28 6 0 1.257131 9.832241 0.665163 29 6 0 0.283147 10.631451 0.093071 30 6 0 -0.835692 10.950791 0.852029 31 6 0 -0.934608 10.461762 2.140542 32 1 0 4.037479 11.627424 6.135591 33 1 0 0.962329 12.462186 3.463905 34 1 0 0.964597 8.014177 5.312943 35 1 0 -2.224923 8.931489 4.106410 36 1 0 -2.763583 6.974881 8.906990 37 1 0 -1.054858 6.790691 10.460611 38 1 0 0.620417 5.822594 11.980027 39 1 0 3.222207 5.085345 8.647727 40 1 0 1.524115 6.035835 7.118621 41 1 0 1.941998 8.734763 2.376205 42 1 0 0.407171 10.991423 -0.920781 43 1 0 -1.632955 11.572190 0.462432 44 1 0 -0.927964 11.056588 4.845770 45 1 0 -0.261531 10.050212 6.145858 46 1 0 -0.449701 6.493843 3.603917 47 1 0 -2.225925 6.459232 3.588371 48 1 0 -1.344608 7.399108 2.372576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.868027 0.000000 3 F 8.718200 5.415854 0.000000 4 O 4.661412 4.227168 4.790964 0.000000 5 N 5.469218 3.901401 5.545159 2.808995 0.000000 6 N 5.931474 5.198508 6.190689 3.064179 1.351599 7 N 7.656158 5.378913 5.465654 4.377977 2.187433 8 N 2.552672 5.209052 7.441114 2.779940 4.304884 9 N 9.347575 12.609066 13.201363 9.010490 10.004151 10 C 7.217229 5.877477 6.097093 3.983263 2.080212 11 C 6.639850 4.073522 5.074448 3.708623 1.347121 12 C 4.116454 2.997263 5.795938 2.419440 1.442878 13 C 4.041276 2.867274 4.877104 1.402836 2.481054 14 C 2.844453 2.980824 5.882203 2.434525 3.836344 15 C 3.700437 3.818309 5.621832 2.925328 5.026922 16 C 1.737356 4.184300 7.176886 2.947256 4.245020 17 C 1.721081 6.279093 9.546875 5.004230 5.905411 18 C 2.542835 6.290233 8.813929 4.101251 5.280750 19 C 8.193912 11.498838 12.302668 7.982298 9.014405 20 C 3.987574 7.568262 9.518891 4.770188 5.951208 21 C 4.706732 8.644839 10.865079 6.092292 6.945902 22 C 6.078910 9.865721 11.664306 6.971678 7.831696 23 C 6.763880 10.137583 11.256320 6.767121 7.853115 24 C 6.291250 9.239701 9.961637 5.604703 6.984736 25 C 4.976211 7.926518 9.021777 4.472671 5.981298 26 C 5.260227 2.372339 3.616783 2.351844 3.001810 27 C 6.426545 3.621305 2.344727 2.644122 3.617699 28 C 7.587647 4.074727 1.341131 4.027525 4.630663 29 C 7.819181 3.614858 2.345943 4.936188 5.113862 30 C 6.895658 2.344828 3.602874 4.786485 4.696108 31 C 5.579495 1.358924 4.057135 3.673515 3.678888 32 H 7.993560 6.950934 6.758825 4.712295 3.121947 33 H 6.840480 3.482404 4.793423 4.180959 2.135180 34 H 4.183810 4.773028 5.744417 0.973711 3.112914 35 H 2.844945 2.253073 6.207970 3.351845 4.130081 36 H 2.459736 7.191497 10.625138 6.067101 6.835744 37 H 4.432020 8.648714 11.384374 6.598408 7.217733 38 H 6.779711 10.723864 12.708917 7.995663 8.685944 39 H 7.114692 9.685190 9.808014 5.782670 7.296157 40 H 4.911862 7.314718 8.017848 3.610833 5.476002 41 H 6.580340 4.508626 2.587519 2.250805 3.716648 42 H 8.852588 4.506160 2.581172 5.977746 6.078062 43 H 7.320564 2.551368 4.504914 5.751501 5.429528 44 H 4.196573 2.289032 6.091390 3.354758 2.078588 45 H 3.532976 3.809186 6.748677 2.735383 2.036503 46 H 4.194877 4.648353 5.508260 2.566126 5.113192 47 H 3.445278 4.404494 6.596248 3.910425 5.940450 48 H 4.595015 3.503731 4.897290 3.318752 5.240214 6 7 8 9 10 6 N 0.000000 7 N 2.259379 0.000000 8 N 4.344778 6.324181 0.000000 9 N 8.968178 11.003342 7.624375 0.000000 10 C 1.317310 1.359076 5.620601 9.679057 0.000000 11 C 2.204082 1.315246 5.585536 11.138837 2.084749 12 C 2.426139 3.595901 3.325358 9.942462 3.463149 13 C 3.289142 4.355526 2.954958 9.974316 4.253884 14 C 4.588734 5.854997 2.475432 10.038981 5.689386 15 C 5.697810 6.848586 3.184142 10.375673 6.708972 16 C 4.671132 6.386702 1.298709 8.881530 5.931578 17 C 5.980756 8.012695 2.301886 7.754352 7.296308 18 C 5.149553 7.279660 1.380734 6.857925 6.443214 19 C 8.042758 10.145029 6.484605 1.156604 8.844312 20 C 5.487802 7.721783 2.463378 5.385426 6.688106 21 C 6.399974 8.657521 3.727718 4.825808 7.561109 22 C 7.096661 9.339775 4.870736 3.504412 8.138409 23 C 6.994383 9.175297 5.082245 2.591308 7.925675 24 C 6.163561 8.291367 4.244952 3.508558 7.089114 25 C 5.354369 7.522340 2.866318 4.830098 6.426352 26 C 4.035262 4.310250 4.421680 11.323173 4.634733 27 C 4.397537 4.343782 5.201169 11.523794 4.720360 28 C 5.483162 4.918140 6.549606 12.845150 5.573785 29 C 6.178796 5.427067 7.207833 13.912095 6.274830 30 C 5.927114 5.396108 6.671585 13.755466 6.210075 31 C 4.923225 4.860868 5.338265 12.523509 5.441524 32 H 2.097039 2.149649 6.231650 9.335305 1.080480 33 H 3.231904 2.144159 6.090667 12.101376 3.144943 34 H 3.097170 4.825657 1.979832 8.131830 4.188694 35 H 5.088358 6.133241 3.314783 10.929835 6.140234 36 H 6.853440 8.915744 3.342692 7.703556 8.157704 37 H 6.792999 9.019010 4.065532 5.629788 7.989968 38 H 7.933915 10.162613 5.829599 3.481331 8.947351 39 H 6.407175 8.399976 4.884822 3.489214 7.195704 40 H 4.939971 6.988365 2.515629 5.645359 5.981791 41 H 4.172629 4.359839 4.963723 10.738635 4.484487 42 H 7.122537 6.145758 8.282885 14.917382 7.095875 43 H 6.721960 6.096898 7.418545 14.650087 6.992074 44 H 3.258170 3.982562 4.047658 10.873716 4.127556 45 H 2.496577 4.184055 2.705945 9.111254 3.733009 46 H 5.558087 6.819824 3.003945 9.655431 6.540007 47 H 6.597063 7.853201 3.483099 10.562201 7.675497 48 H 6.056528 6.863625 4.187446 11.335573 6.923804 11 12 13 14 15 11 C 0.000000 12 C 2.527289 0.000000 13 C 3.334467 1.550796 0.000000 14 C 4.770490 2.548927 1.561368 0.000000 15 C 5.833659 3.914732 2.551565 1.533537 0.000000 16 C 5.428559 2.964196 2.519231 1.504760 2.480697 17 C 7.208722 4.782269 4.815623 3.914729 4.671597 18 C 6.614044 4.348063 4.261796 3.671085 4.357338 19 C 10.191508 8.873366 8.896813 8.913758 9.279713 20 C 7.281303 5.302199 5.264802 4.932415 5.493841 21 C 8.277236 6.342591 6.506273 6.140890 6.780720 22 C 9.124325 7.407400 7.565784 7.335721 7.895949 23 C 9.087007 7.585097 7.594591 7.532285 7.945023 24 C 8.185781 6.738344 6.562845 6.588182 6.884651 25 C 7.236486 5.551671 5.313058 5.229073 5.575073 26 C 3.240348 2.506136 1.523129 2.533800 3.003009 27 C 3.588751 3.562987 2.532740 3.624622 3.675373 28 C 4.245866 4.693979 3.802760 4.770331 4.680504 29 C 4.593776 5.048893 4.341796 5.120565 5.127292 30 C 4.320991 4.365871 3.838951 4.415233 4.667831 31 C 3.654583 3.092191 2.552575 3.115190 3.633658 32 H 3.127002 4.448747 5.181223 6.588298 7.550740 33 H 1.080609 2.864660 3.525218 4.844674 5.852258 34 H 4.228322 2.612841 1.929955 2.537040 3.130339 35 H 4.925098 2.758455 2.164594 1.092149 2.157135 36 H 8.140591 5.745246 5.876002 4.952001 5.669922 37 H 8.551385 6.506741 6.800444 6.305789 7.054913 38 H 9.971135 8.271832 8.529009 8.267934 8.875567 39 H 8.406151 7.188041 6.900547 7.063173 7.227063 40 H 6.671258 5.059911 4.591315 4.600824 4.800130 41 H 3.845274 3.805460 2.729178 3.872252 3.824363 42 H 5.420272 6.093643 5.424317 6.172708 6.096009 43 H 4.995642 5.041264 4.682372 5.083114 5.380518 44 H 2.757633 1.090407 2.183207 2.830085 4.241096 45 H 3.311301 1.089472 2.177575 2.737720 4.172783 46 H 5.962893 4.191619 2.756438 2.160409 1.090827 47 H 6.804378 4.716007 3.505969 2.174093 1.092172 48 H 5.817832 4.242189 2.819434 2.172522 1.091470 16 17 18 19 20 16 C 0.000000 17 C 2.432064 0.000000 18 C 2.227673 1.363748 0.000000 19 C 7.734155 6.611596 5.701342 0.000000 20 C 3.594667 2.534795 1.472621 4.228834 0.000000 21 C 4.717794 3.031798 2.501253 3.717820 1.398056 22 C 5.971143 4.407041 3.771517 2.452540 2.418329 23 C 6.316188 5.201752 4.266653 1.434707 2.794130 24 C 5.532208 4.934266 3.760140 2.454309 2.417454 25 C 4.150564 3.753945 2.484056 3.720372 1.397429 26 C 3.861548 6.242071 5.752560 10.273704 6.754841 27 C 4.881632 7.248144 6.571933 10.538554 7.387252 28 C 6.132624 8.535356 7.922288 11.879687 8.767569 29 C 6.571739 8.977723 8.550313 12.907453 9.545203 30 C 5.856542 8.192281 7.943530 12.700915 9.071484 31 C 4.511854 6.830073 6.585505 11.448825 7.735071 32 H 6.708764 7.883572 6.941405 8.596906 6.968267 33 H 5.715818 7.639466 7.176447 11.125263 7.994670 34 H 2.505702 4.245294 3.222541 7.079091 3.802306 35 H 2.120441 4.264701 4.329248 9.791357 5.697323 36 H 3.491115 1.079133 2.201892 6.600674 2.930525 37 H 4.823489 2.746423 2.724087 4.583341 2.156603 38 H 6.860705 5.074119 4.646171 2.668876 3.401941 39 H 6.173133 5.871941 4.629502 2.672218 3.400679 40 H 3.766284 4.017972 2.680115 4.594722 2.145603 41 H 4.912557 7.164037 6.314263 9.796516 6.944172 42 H 7.637167 10.045114 9.628294 13.928309 10.617670 43 H 6.489915 8.735854 8.628765 13.577649 9.831292 44 H 3.389190 5.145356 4.978980 9.789894 6.073007 45 H 2.551496 3.920425 3.492159 8.027560 4.407899 46 H 2.761895 4.796743 4.202210 8.596321 5.104636 47 H 2.690919 4.480814 4.406255 9.457465 5.600546 48 H 3.434346 5.704126 5.410991 10.255359 6.538612 21 22 23 24 25 21 C 0.000000 22 C 1.383488 0.000000 23 C 2.406322 1.397478 0.000000 24 C 2.780697 2.417884 1.396658 0.000000 25 C 2.407928 2.782539 2.407445 1.384412 0.000000 26 C 8.019370 9.055860 9.010551 7.906832 6.701439 27 C 8.710569 9.615777 9.373493 8.157717 7.076482 28 C 10.091430 10.999027 10.737267 9.503351 8.444509 29 C 10.829548 11.836170 11.702660 10.526139 9.386976 30 C 10.289333 11.394194 11.422325 10.340621 9.114550 31 C 8.930667 10.057750 10.142710 9.109533 7.852752 32 H 7.748426 8.151217 7.826920 7.044621 6.583076 33 H 9.020128 9.952488 9.971052 9.051098 8.020925 34 H 5.125597 6.001306 5.830422 4.707345 3.532828 35 H 6.794423 8.060619 8.386922 7.530359 6.158653 36 H 2.929806 4.248252 5.263159 5.269798 4.273237 37 H 1.084302 2.132851 3.384506 3.864728 3.394563 38 H 2.146714 1.083867 2.151692 3.398588 3.866363 39 H 3.864558 3.398805 2.151046 1.083878 2.146603 40 H 3.387752 3.865450 3.390621 2.142937 1.082933 41 H 8.287139 9.077894 8.702766 7.433173 6.453186 42 H 11.907845 12.903876 12.743088 11.547350 10.429581 43 H 10.999810 12.156892 12.270490 11.237450 9.979166 44 H 7.031401 8.173543 8.474107 7.697820 6.476050 45 H 5.348847 6.434756 6.719067 5.995922 4.816113 46 H 6.457752 7.444955 7.324719 6.168982 4.938932 47 H 6.796409 7.953036 8.107485 7.141933 5.829250 48 H 7.839978 8.942264 8.943080 7.832193 6.550588 26 27 28 29 30 26 C 0.000000 27 C 1.391507 0.000000 28 C 2.401610 1.384207 0.000000 29 C 2.819037 2.426256 1.383716 0.000000 30 C 2.439833 2.785396 2.380332 1.389171 0.000000 31 C 1.392015 2.375713 2.716019 2.388275 1.381737 32 H 5.611011 5.565032 6.393637 7.183246 7.219532 33 H 3.042716 3.466237 3.851814 3.895562 3.512704 34 H 3.200719 3.615463 4.999279 5.878908 5.636000 35 H 2.748418 4.026766 4.977774 5.028635 4.074130 36 H 7.296559 8.323338 9.605121 10.016897 9.187329 37 H 8.319866 9.149961 10.514139 11.136767 10.472789 38 H 10.032950 10.637597 12.021182 12.827259 12.339003 39 H 8.129856 8.197083 9.492938 10.610349 10.566121 40 H 5.883010 6.142937 7.492069 8.486345 8.306362 41 H 2.144365 1.081199 2.145033 3.400282 3.866452 42 H 3.901653 3.398313 2.140409 1.082985 2.165459 43 H 3.404187 3.867984 3.379514 2.166301 1.083305 44 H 2.716168 3.950524 4.873514 4.922974 3.996207 45 H 3.453912 4.477267 5.691385 6.104977 5.400493 46 H 3.319564 3.663856 4.763869 5.475665 5.252263 47 H 4.012844 4.735734 5.661627 5.993328 5.440075 48 H 2.672600 3.195733 3.950246 4.277122 3.896859 31 32 33 34 35 31 C 0.000000 32 H 6.483890 0.000000 33 H 3.057999 4.158278 0.000000 34 H 4.434161 4.814032 4.817026 0.000000 35 H 2.805581 7.113600 4.799709 3.531320 0.000000 36 H 7.828685 8.693747 8.580216 5.281726 5.211913 37 H 9.094766 8.248131 9.229777 5.663356 6.806462 38 H 10.988879 8.917948 10.803954 7.026486 8.930567 39 H 9.408955 7.055089 9.294990 4.979522 8.067689 40 H 7.100382 6.208801 7.414212 2.736306 5.613690 41 H 3.363469 5.185702 4.004563 3.177890 4.516142 42 H 3.384170 7.960905 4.657984 6.930658 6.036877 43 H 2.129974 8.021321 4.066501 6.552418 4.538976 44 H 2.769859 5.161891 2.731019 3.613351 2.597075 45 H 4.082274 4.579213 3.808979 2.518448 3.043977 46 H 4.256875 7.273088 6.134701 2.689317 3.057128 47 H 4.447916 8.510509 6.798229 3.946065 2.525949 48 H 3.098676 7.810621 5.669896 3.788997 2.475748 36 37 38 39 40 36 H 0.000000 37 H 2.316766 0.000000 38 H 4.714104 2.460160 0.000000 39 H 6.282295 4.948539 4.291511 0.000000 40 H 4.739664 4.288333 4.949283 2.474896 0.000000 41 H 8.239588 8.838448 10.122287 7.368119 5.472600 42 H 11.080223 12.219646 13.899392 11.591485 9.509858 43 H 9.681122 11.097770 13.068685 11.517413 9.215376 44 H 6.043454 7.052689 8.982751 8.205763 6.032123 45 H 4.831332 5.465431 7.258658 6.560921 4.500003 46 H 5.805861 6.889745 8.470830 6.395842 4.056953 47 H 5.370537 6.979179 8.884079 7.560872 5.167662 48 H 6.700151 8.116060 9.932263 8.098569 5.710782 41 42 43 44 45 41 H 0.000000 42 H 4.279991 0.000000 43 H 4.949122 2.532327 0.000000 44 H 4.441430 5.919454 4.469508 0.000000 45 H 4.560288 7.160337 6.041403 1.774022 0.000000 46 H 3.499889 6.437029 6.087579 4.752849 4.375459 47 H 4.900915 6.914217 6.022080 4.939780 4.826460 48 H 3.547642 5.178769 4.598522 4.434799 4.736989 46 47 48 46 H 0.000000 47 H 1.776629 0.000000 48 H 1.771035 1.771509 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338084 0.0735402 0.0655817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1342219115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0931151779 Hartrees. 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-44707.chk" B after Tr= 0.000373 -0.000015 -0.000032 Rot= 1.000000 -0.000001 0.000005 -0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.85D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004943 0.000000344 0.000003077 2 9 -0.000000518 -0.000001863 0.000000408 3 9 -0.000001330 0.000001090 0.000001970 4 8 -0.000003276 0.000005086 -0.000000997 5 7 0.000009610 -0.000005928 0.000005764 6 7 -0.000002400 -0.000002200 -0.000001325 7 7 0.000004205 -0.000007193 0.000003451 8 7 0.000002634 0.000006931 0.000004419 9 7 0.000004611 -0.000002134 0.000006251 10 6 0.000000847 0.000007975 -0.000000198 11 6 -0.000004253 0.000007411 -0.000004036 12 6 -0.000001545 0.000003037 -0.000004101 13 6 0.000007739 -0.000005525 0.000002626 14 6 -0.000002571 0.000002474 -0.000004860 15 6 0.000003193 -0.000004819 0.000000769 16 6 -0.000005905 -0.000006506 -0.000001603 17 6 0.000003587 0.000001919 -0.000001308 18 6 -0.000008770 -0.000005117 -0.000001865 19 6 -0.000003867 0.000000249 -0.000008376 20 6 -0.000002345 0.000001265 -0.000000333 21 6 0.000000189 -0.000000350 0.000001206 22 6 -0.000005450 0.000002502 -0.000001099 23 6 0.000004080 0.000000780 -0.000001233 24 6 0.000001709 -0.000000115 0.000003890 25 6 -0.000000349 -0.000001723 -0.000001145 26 6 -0.000000431 0.000001946 0.000008366 27 6 0.000002209 -0.000004360 -0.000003168 28 6 0.000001165 -0.000001291 -0.000002823 29 6 0.000001721 0.000002278 0.000001632 30 6 0.000000585 0.000000892 -0.000002329 31 6 -0.000004782 0.000005539 -0.000000173 32 1 -0.000001030 0.000000516 -0.000000193 33 1 -0.000000434 0.000000823 -0.000000038 34 1 -0.000001685 0.000001162 -0.000002470 35 1 0.000002157 -0.000000981 0.000000718 36 1 -0.000000668 0.000000357 -0.000001375 37 1 0.000001171 -0.000000746 0.000000714 38 1 -0.000001197 -0.000000482 0.000000346 39 1 0.000001164 0.000000241 -0.000000223 40 1 0.000000527 0.000000264 0.000000072 41 1 0.000002009 -0.000000027 -0.000000425 42 1 0.000000625 -0.000001267 0.000000912 43 1 0.000000079 -0.000001416 0.000001329 44 1 -0.000004910 -0.000003775 -0.000000482 45 1 -0.000001271 0.000002310 0.000000665 46 1 -0.000000898 0.000000861 -0.000002518 47 1 -0.000001879 -0.000001145 0.000000775 48 1 0.000001006 0.000000709 -0.000000666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009610 RMS 0.000003219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008172 RMS 0.000001829 Search for a local minimum. Step number 151 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 53 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 DE= 3.30D-09 DEPred=-5.78D-11 R=-5.71D+01 Trust test=-5.71D+01 RLast= 7.91D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00000 0.00222 0.00274 0.00336 0.00402 Eigenvalues --- 0.00480 0.00654 0.00842 0.01329 0.01433 Eigenvalues --- 0.01468 0.01605 0.01732 0.01788 0.01826 Eigenvalues --- 0.01931 0.01981 0.02063 0.02099 0.02159 Eigenvalues --- 0.02169 0.02184 0.02204 0.02222 0.02246 Eigenvalues --- 0.02252 0.02290 0.02405 0.02501 0.02602 Eigenvalues --- 0.02818 0.03539 0.03791 0.04180 0.04372 Eigenvalues --- 0.04699 0.04813 0.04950 0.05093 0.05363 Eigenvalues --- 0.05504 0.05621 0.06085 0.06293 0.06906 Eigenvalues --- 0.07635 0.08162 0.08738 0.08838 0.11322 Eigenvalues --- 0.12112 0.12629 0.13764 0.14535 0.14747 Eigenvalues --- 0.14806 0.14862 0.15183 0.15581 0.15743 Eigenvalues --- 0.15839 0.15913 0.16033 0.16226 0.16720 Eigenvalues --- 0.17667 0.18850 0.19134 0.19293 0.19995 Eigenvalues --- 0.21094 0.21324 0.21553 0.22021 0.22300 Eigenvalues --- 0.22589 0.22732 0.22977 0.23484 0.23731 Eigenvalues --- 0.24290 0.24980 0.25589 0.25785 0.26197 Eigenvalues --- 0.27027 0.27869 0.28381 0.29795 0.30835 Eigenvalues --- 0.31246 0.32445 0.33216 0.33638 0.34108 Eigenvalues --- 0.34213 0.34454 0.34746 0.34979 0.35485 Eigenvalues --- 0.35527 0.35601 0.35668 0.35780 0.35943 Eigenvalues --- 0.36202 0.36479 0.36679 0.37021 0.37492 Eigenvalues --- 0.38126 0.38452 0.39085 0.39841 0.40957 Eigenvalues --- 0.41291 0.42613 0.43039 0.43970 0.44224 Eigenvalues --- 0.44292 0.45729 0.46480 0.46938 0.47856 Eigenvalues --- 0.48391 0.48741 0.49380 0.49808 0.50959 Eigenvalues --- 0.52409 0.53000 0.53977 0.55075 0.56895 Eigenvalues --- 0.62126 0.63010 1.26628 Eigenvalue 1 is 1.14D-06 Eigenvector: D58 D59 D57 D55 D56 1 -0.28413 -0.27426 -0.26499 -0.25028 -0.24040 D54 D61 D62 D60 D52 1 -0.23114 -0.23048 -0.22060 -0.21134 -0.18221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-3.35929751D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.01343 0.98657 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027430 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28313 -0.00000 -0.00001 0.00001 -0.00001 3.28312 R2 3.25237 -0.00000 -0.00001 0.00000 -0.00001 3.25236 R3 2.56799 0.00000 -0.00000 0.00001 0.00001 2.56801 R4 2.53437 -0.00000 -0.00001 -0.00001 -0.00002 2.53435 R5 2.65098 -0.00001 -0.00003 0.00002 -0.00001 2.65096 R6 1.84005 -0.00000 -0.00000 0.00000 -0.00000 1.84005 R7 2.55415 -0.00000 -0.00001 0.00001 0.00000 2.55415 R8 2.54569 0.00001 0.00001 0.00000 0.00002 2.54571 R9 2.72664 0.00001 0.00001 0.00002 0.00003 2.72667 R10 2.48936 0.00000 0.00001 0.00001 0.00002 2.48937 R11 2.56828 -0.00000 -0.00002 0.00000 -0.00001 2.56827 R12 2.48546 0.00000 0.00001 -0.00001 -0.00000 2.48545 R13 2.45420 -0.00000 0.00000 0.00001 0.00001 2.45421 R14 2.60921 -0.00000 -0.00000 -0.00002 -0.00002 2.60919 R15 2.18566 0.00001 0.00001 0.00001 0.00001 2.18568 R16 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R17 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R18 2.93058 0.00000 0.00001 0.00001 0.00001 2.93059 R19 2.06057 0.00000 0.00000 0.00000 0.00000 2.06058 R20 2.05880 0.00000 0.00000 -0.00001 -0.00001 2.05880 R21 2.95056 0.00000 0.00001 -0.00001 0.00001 2.95056 R22 2.87830 -0.00000 -0.00001 0.00000 -0.00001 2.87829 R23 2.89796 0.00000 0.00001 0.00001 0.00002 2.89799 R24 2.84358 0.00000 0.00001 0.00000 0.00001 2.84359 R25 2.06386 -0.00000 -0.00001 0.00000 -0.00000 2.06386 R26 2.06136 -0.00000 -0.00001 0.00000 -0.00000 2.06136 R27 2.06391 0.00000 0.00001 0.00001 0.00002 2.06392 R28 2.06258 0.00000 0.00000 -0.00000 0.00000 2.06258 R29 2.57711 -0.00000 -0.00001 -0.00002 -0.00003 2.57708 R30 2.03927 -0.00000 -0.00000 -0.00000 -0.00000 2.03926 R31 2.78285 0.00000 0.00001 -0.00003 -0.00003 2.78282 R32 2.71120 0.00000 -0.00000 0.00001 0.00001 2.71122 R33 2.64194 0.00000 0.00000 -0.00000 -0.00000 2.64194 R34 2.64076 0.00000 0.00000 -0.00002 -0.00001 2.64074 R35 2.61441 -0.00000 -0.00001 -0.00000 -0.00001 2.61440 R36 2.04903 -0.00000 -0.00000 0.00000 -0.00000 2.04903 R37 2.64085 0.00001 0.00001 0.00000 0.00002 2.64087 R38 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R39 2.63930 -0.00000 -0.00001 -0.00000 -0.00001 2.63929 R40 2.61616 0.00000 0.00001 -0.00001 -0.00000 2.61615 R41 2.04823 0.00000 0.00000 0.00000 0.00001 2.04824 R42 2.04645 0.00000 -0.00000 -0.00000 -0.00000 2.04644 R43 2.62957 0.00001 0.00001 0.00001 0.00002 2.62958 R44 2.63053 0.00000 0.00001 0.00002 0.00003 2.63056 R45 2.61577 -0.00000 -0.00000 -0.00001 -0.00001 2.61576 R46 2.04317 0.00000 0.00000 -0.00001 -0.00001 2.04316 R47 2.61485 -0.00000 -0.00000 -0.00001 -0.00001 2.61483 R48 2.62515 0.00000 -0.00000 -0.00001 -0.00001 2.62514 R49 2.04654 -0.00000 -0.00000 -0.00001 -0.00001 2.04654 R50 2.61111 0.00000 0.00000 0.00002 0.00002 2.61113 R51 2.04715 -0.00000 -0.00000 0.00001 0.00000 2.04715 A1 1.55983 0.00000 0.00001 -0.00000 0.00000 1.55983 A2 1.87131 -0.00000 -0.00001 0.00003 0.00002 1.87132 A3 1.91138 -0.00000 0.00001 -0.00003 -0.00002 1.91136 A4 2.10248 0.00000 0.00000 -0.00002 -0.00001 2.10247 A5 2.26616 -0.00000 -0.00000 0.00004 0.00004 2.26620 A6 1.78736 0.00000 -0.00000 0.00001 0.00001 1.78737 A7 1.78766 0.00000 0.00001 -0.00001 -0.00000 1.78765 A8 1.96260 0.00000 0.00000 0.00001 0.00001 1.96261 A9 2.00995 0.00000 -0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 0.00000 0.00000 0.00001 0.00001 2.12366 A11 2.14956 -0.00000 0.00000 -0.00000 -0.00000 2.14956 A12 1.92837 -0.00000 -0.00001 0.00003 0.00002 1.92838 A13 2.14302 0.00000 0.00001 -0.00000 0.00001 2.14303 A14 2.21180 0.00000 0.00001 -0.00003 -0.00002 2.21178 A15 1.95292 -0.00000 -0.00001 0.00003 0.00003 1.95294 A16 1.91089 0.00000 0.00004 -0.00001 0.00003 1.91092 A17 1.85399 -0.00000 -0.00001 0.00000 -0.00001 1.85399 A18 1.92481 -0.00000 -0.00002 -0.00003 -0.00005 1.92476 A19 1.91803 0.00000 0.00002 -0.00002 0.00000 1.91804 A20 1.90138 -0.00000 -0.00003 0.00002 -0.00001 1.90137 A21 1.91806 0.00000 0.00001 0.00001 0.00002 1.91808 A22 1.92541 0.00000 0.00001 -0.00001 0.00000 1.92541 A23 1.86601 0.00000 0.00001 0.00002 0.00003 1.86604 A24 1.91940 0.00000 0.00001 -0.00001 -0.00000 1.91939 A25 1.90640 -0.00000 -0.00002 -0.00003 -0.00005 1.90635 A26 1.92784 -0.00000 -0.00001 0.00001 -0.00000 1.92784 A27 1.93837 0.00000 0.00001 0.00004 0.00005 1.93842 A28 1.92830 -0.00000 -0.00001 0.00001 -0.00000 1.92830 A29 1.88524 -0.00000 -0.00001 -0.00001 -0.00001 1.88522 A30 1.91050 -0.00000 0.00000 -0.00001 -0.00001 1.91049 A31 1.90815 -0.00000 0.00000 0.00001 0.00001 1.90816 A32 1.89248 -0.00000 0.00000 -0.00003 -0.00003 1.89244 A33 1.91397 0.00000 0.00002 -0.00000 0.00001 1.91398 A34 1.93146 -0.00000 -0.00001 -0.00001 -0.00002 1.93144 A35 1.93001 -0.00000 -0.00001 0.00002 0.00001 1.93002 A36 1.90149 0.00000 0.00001 -0.00001 -0.00000 1.90149 A37 1.89359 -0.00000 -0.00001 -0.00000 -0.00001 1.89358 A38 1.89262 0.00000 0.00001 0.00000 0.00001 1.89263 A39 1.98377 -0.00000 -0.00001 -0.00001 -0.00002 1.98375 A40 2.13777 0.00000 0.00003 -0.00001 0.00002 2.13779 A41 2.16150 -0.00000 -0.00002 0.00002 -0.00000 2.16150 A42 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A43 2.11516 -0.00000 -0.00002 0.00002 -0.00000 2.11515 A44 2.23916 0.00000 0.00002 -0.00002 -0.00000 2.23916 A45 1.98988 0.00000 -0.00000 0.00000 0.00000 1.98988 A46 2.08304 -0.00000 -0.00002 -0.00002 -0.00004 2.08300 A47 2.21020 0.00000 0.00003 0.00001 0.00004 2.21024 A48 2.11535 0.00000 0.00002 0.00001 0.00003 2.11538 A49 2.09194 -0.00000 -0.00001 -0.00002 -0.00003 2.09191 A50 2.07589 -0.00000 -0.00001 0.00001 0.00000 2.07589 A51 2.10804 -0.00000 0.00000 -0.00001 -0.00000 2.10804 A52 2.09621 0.00000 0.00002 -0.00000 0.00001 2.09622 A53 2.07876 -0.00000 -0.00002 0.00001 -0.00001 2.07875 A54 2.09141 0.00000 0.00001 -0.00001 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0.00000 0.00003 0.00005 0.00008 -0.00033 D98 -3.13678 0.00000 0.00001 0.00002 0.00002 -3.13676 D99 3.13960 0.00000 0.00002 0.00002 0.00004 3.13963 D100 0.00323 -0.00000 -0.00000 -0.00002 -0.00002 0.00321 D101 -3.11104 0.00000 0.00000 0.00004 0.00005 -3.11099 D102 0.01927 -0.00000 -0.00003 0.00002 -0.00000 0.01927 D103 -0.00137 0.00000 0.00004 -0.00000 0.00004 -0.00133 D104 3.12894 0.00000 0.00001 -0.00002 -0.00001 3.12893 D105 -0.02420 -0.00000 -0.00004 0.00006 0.00002 -0.02419 D106 3.10848 -0.00000 -0.00001 -0.00004 -0.00004 3.10844 D107 -3.13334 -0.00000 -0.00008 0.00010 0.00002 -3.13331 D108 -0.00065 -0.00000 -0.00004 0.00001 -0.00004 -0.00069 D109 -3.14077 -0.00000 -0.00002 -0.00003 -0.00005 -3.14082 D110 0.00247 -0.00000 -0.00001 0.00002 0.00001 0.00248 D111 0.01219 0.00000 0.00001 -0.00001 0.00000 0.01219 D112 -3.12777 0.00000 0.00003 0.00004 0.00006 -3.12770 D113 -3.14140 -0.00000 -0.00002 0.00002 -0.00000 -3.14140 D114 -0.00180 0.00000 0.00003 0.00006 0.00009 -0.00171 D115 -0.00145 -0.00000 -0.00003 -0.00003 -0.00007 -0.00152 D116 3.13815 0.00000 0.00001 0.00001 0.00002 3.13817 D117 -0.00058 0.00000 0.00003 0.00004 0.00007 -0.00051 D118 3.14118 0.00000 0.00005 0.00003 0.00008 3.14126 D119 -3.14014 -0.00000 -0.00001 -0.00001 -0.00002 -3.14016 D120 0.00161 0.00000 0.00001 -0.00002 -0.00001 0.00160 D121 3.13446 0.00000 0.00004 -0.00012 -0.00008 3.13438 D122 0.00165 -0.00000 0.00001 -0.00003 -0.00002 0.00163 D123 -0.00729 0.00000 0.00002 -0.00011 -0.00009 -0.00738 D124 -3.14010 -0.00000 -0.00001 -0.00002 -0.00003 -3.14013 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001360 0.000006 NO RMS Displacement 0.000274 0.000004 NO Predicted change in Energy=-3.524713D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003665 7.876665 6.631167 2 9 0 -2.037094 10.798730 2.859833 3 9 0 2.342303 9.517266 -0.057386 4 8 0 1.068487 8.394054 4.422535 5 7 0 1.132483 11.116322 5.112424 6 7 0 2.111640 10.810041 5.992347 7 7 0 2.806270 12.410317 4.556589 8 7 0 -0.505561 7.375468 6.475142 9 7 0 3.789805 4.382148 12.017674 10 6 0 3.088021 11.612065 5.619829 11 6 0 1.571621 12.065050 4.262818 12 6 0 -0.112523 10.387049 5.120367 13 6 0 -0.073842 9.166383 4.164612 14 6 0 -1.363242 8.304993 4.347192 15 6 0 -1.347208 7.085035 3.418097 16 6 0 -1.492466 7.846503 5.774568 17 6 0 -2.215645 7.206561 8.006699 18 6 0 -0.890189 7.013115 7.750742 19 6 0 3.003188 4.831524 11.298619 20 6 0 0.112372 6.461179 8.677462 21 6 0 -0.129276 6.399539 10.053095 22 6 0 0.812335 5.864681 10.914095 23 6 0 2.024190 5.386319 10.408579 24 6 0 2.280029 5.453244 9.037191 25 6 0 1.330193 5.986719 8.182904 26 6 0 0.038818 9.658039 2.727431 27 6 0 1.155139 9.346424 1.957340 28 6 0 1.257265 9.832175 0.665199 29 6 0 0.283258 10.631293 0.093034 30 6 0 -0.835671 10.950527 0.851894 31 6 0 -0.934613 10.461545 2.140434 32 1 0 4.037249 11.628023 6.135721 33 1 0 0.962308 12.462319 3.463677 34 1 0 0.964579 8.014215 5.313062 35 1 0 -2.224855 8.931446 4.106433 36 1 0 -2.763516 6.975512 8.907242 37 1 0 -1.054784 6.790623 10.460765 38 1 0 0.620473 5.822235 11.980000 39 1 0 3.222076 5.085143 8.647517 40 1 0 1.523932 6.035804 7.118575 41 1 0 1.942179 8.734857 2.376311 42 1 0 0.407297 10.991212 -0.920829 43 1 0 -1.632999 11.571794 0.462216 44 1 0 -0.928068 11.056615 4.845484 45 1 0 -0.261641 10.050485 6.145758 46 1 0 -0.449494 6.493882 3.603962 47 1 0 -2.225721 6.458996 3.588820 48 1 0 -1.344799 7.398874 2.372722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867821 0.000000 3 F 8.718239 5.415849 0.000000 4 O 4.661348 4.227190 4.791023 0.000000 5 N 5.468974 3.901441 5.545049 2.809054 0.000000 6 N 5.931201 5.198535 6.190617 3.064225 1.351600 7 N 7.655927 5.379067 5.465690 4.378154 2.187450 8 N 2.552659 5.209105 7.441206 2.779989 4.305134 9 N 9.347585 12.609176 13.201203 9.010388 10.004646 10 C 7.216970 5.877576 6.097134 3.983419 2.080229 11 C 6.639645 4.073666 5.074378 3.708756 1.347129 12 C 4.116218 2.997243 5.795844 2.419459 1.442894 13 C 4.041179 2.867292 4.877103 1.402830 2.481095 14 C 2.844467 2.980778 5.882259 2.434525 3.836377 15 C 3.700588 3.818262 5.622029 2.925407 5.027015 16 C 1.737353 4.184250 7.176949 2.947250 4.245057 17 C 1.721076 6.278995 9.546921 5.004187 5.905338 18 C 2.542822 6.290251 8.814003 4.101264 5.280931 19 C 8.193916 11.498916 12.302511 7.982181 9.014834 20 C 3.987557 7.568313 9.518919 4.770174 5.951511 21 C 4.706761 8.644979 10.865116 6.092284 6.946244 22 C 6.078932 9.865861 11.664286 6.971635 7.832089 23 C 6.763874 10.137642 11.256213 6.767020 7.853492 24 C 6.291211 9.239671 9.961500 5.604573 6.985063 25 C 4.976154 7.926484 9.021724 4.472597 5.981619 26 C 5.260148 2.372365 3.616775 2.351862 3.001813 27 C 6.426547 3.621331 2.344709 2.644184 3.617680 28 C 7.587643 4.074733 1.341120 4.027581 4.630595 29 C 7.819145 3.614864 2.345921 4.936234 5.113776 30 C 6.895566 2.344841 3.602852 4.786528 4.696087 31 C 5.579360 1.358930 4.057124 3.673542 3.678905 32 H 7.993286 6.951030 6.758899 4.712442 3.121962 33 H 6.840334 3.482610 4.793287 4.181084 2.135189 34 H 4.183693 4.773038 5.744475 0.973710 3.113120 35 H 2.844889 2.253001 6.208019 3.351837 4.130062 36 H 2.459728 7.191372 10.625180 6.067050 6.835624 37 H 4.432093 8.648932 11.384475 6.598446 7.218072 38 H 6.779754 10.724067 12.708918 7.995639 8.686375 39 H 7.114641 9.685103 9.807805 5.782500 7.296465 40 H 4.911768 7.314591 8.017775 3.610734 5.476270 41 H 6.580401 4.508656 2.587498 2.250893 3.716625 42 H 8.852554 4.506163 2.581142 5.977787 6.077967 43 H 7.320428 2.551370 4.504897 5.751539 5.429529 44 H 4.196290 2.288941 6.091227 3.354751 2.078627 45 H 3.532678 3.809122 6.748618 2.735417 2.036509 46 H 4.195217 4.648216 5.508217 2.566122 5.113224 47 H 3.445411 4.404576 6.596566 3.910414 5.940504 48 H 4.595049 3.503650 4.897727 3.319046 5.240449 6 7 8 9 10 6 N 0.000000 7 N 2.259379 0.000000 8 N 4.345012 6.324458 0.000000 9 N 8.968758 11.003937 7.624290 0.000000 10 C 1.317320 1.359070 5.620867 9.679702 0.000000 11 C 2.204073 1.315244 5.585807 11.139350 2.084741 12 C 2.426144 3.595944 3.325585 9.942829 3.463179 13 C 3.289159 4.355663 2.955048 9.974330 4.253986 14 C 4.588748 5.855114 2.475440 10.038869 5.689470 15 C 5.697900 6.848807 3.184061 10.375318 6.709164 16 C 4.671142 6.386783 1.298714 8.881470 5.931633 17 C 5.980642 8.012613 2.301865 7.754396 7.296197 18 C 5.149717 7.279850 1.380723 6.857918 6.443391 19 C 8.043260 10.145533 6.484512 1.156610 8.844862 20 C 5.488126 7.722106 2.463327 5.385434 6.688441 21 C 6.400305 8.657855 3.727704 4.825830 7.561433 22 C 7.097069 9.340183 4.870691 3.504443 8.138822 23 C 6.994820 9.175728 5.082153 2.591320 7.926145 24 C 6.163984 8.291778 4.244826 3.508554 7.089590 25 C 5.354777 7.522737 2.866194 4.830093 6.426806 26 C 4.035267 4.310411 4.421743 11.323142 4.634849 27 C 4.397540 4.343935 5.201262 11.523707 4.720487 28 C 5.483128 4.918246 6.549687 12.845047 5.573871 29 C 6.178740 5.427139 7.207908 13.912035 6.274877 30 C 5.927111 5.396248 6.671652 13.755482 6.210170 31 C 4.923246 4.861041 5.338319 12.523540 5.441643 32 H 2.097050 2.149640 6.231898 9.336022 1.080478 33 H 3.231897 2.144144 6.090945 12.101850 3.144929 34 H 3.097389 4.825949 1.979833 8.131767 4.188990 35 H 5.088318 6.133302 3.314788 10.929775 6.140255 36 H 6.853275 8.915593 3.342669 7.703657 8.157523 37 H 6.793285 9.019312 4.065573 5.629810 7.990231 38 H 7.934342 10.163049 5.829575 3.481370 8.947776 39 H 6.407609 8.400402 4.884678 3.489195 7.196220 40 H 4.940357 6.988746 2.515462 5.645346 5.982249 41 H 4.172628 4.359962 4.963848 10.738513 4.484606 42 H 7.122472 6.145814 8.282952 14.917303 7.095911 43 H 6.721975 6.097059 7.418595 14.650135 6.992184 44 H 3.258209 3.982618 4.047857 10.874151 4.127603 45 H 2.496583 4.184058 2.706235 9.111732 3.733011 46 H 5.558150 6.819949 3.003999 9.655135 6.540148 47 H 6.597064 7.853390 3.482776 10.561507 7.675610 48 H 6.056791 6.864052 4.187448 11.335338 6.924203 11 12 13 14 15 11 C 0.000000 12 C 2.527334 0.000000 13 C 3.334586 1.550803 0.000000 14 C 4.770594 2.548931 1.561371 0.000000 15 C 5.833838 3.914775 2.551617 1.533549 0.000000 16 C 5.428643 2.964219 2.519234 1.504764 2.480704 17 C 7.208671 4.782210 4.815584 3.914733 4.671640 18 C 6.614240 4.348226 4.261844 3.671087 4.357276 19 C 10.191946 8.873686 8.896806 8.913642 9.279379 20 C 7.281611 5.302449 5.264848 4.932375 5.493678 21 C 8.277582 6.342895 6.506361 6.140908 6.780595 22 C 9.124723 7.407730 7.565849 7.335699 7.895751 23 C 9.087389 7.585383 7.594587 7.532182 7.944734 24 C 8.186114 6.738564 6.562784 6.588018 6.884316 25 C 7.236813 5.551889 5.313026 5.228926 5.574779 26 C 3.240463 2.506092 1.523124 2.533798 3.003071 27 C 3.588819 3.562949 2.532757 3.624668 3.675517 28 C 4.245870 4.693903 3.802764 4.770369 4.680652 29 C 4.593761 5.048799 4.341800 5.120595 5.127417 30 C 4.321067 4.365812 3.838965 4.415234 4.667879 31 C 3.654717 3.092148 2.552580 3.115159 3.633658 32 H 3.126992 4.448772 5.181314 6.588374 7.550933 33 H 1.080607 2.864722 3.525353 4.844806 5.852446 34 H 4.228566 2.612971 1.929960 2.536968 3.130276 35 H 4.925156 2.758403 2.164587 1.092147 2.157152 36 H 8.140484 5.745152 5.875951 4.952004 5.669977 37 H 8.551732 6.507072 6.800590 6.305889 7.054883 38 H 9.971576 8.272205 8.529108 8.267948 8.875394 39 H 8.406467 7.188223 6.900437 7.062957 7.226670 40 H 6.671539 5.060054 4.591220 4.600604 4.799778 41 H 3.845310 3.805441 2.729208 3.872333 3.824565 42 H 5.420238 6.093543 5.424316 6.172733 6.096128 43 H 4.995746 5.041214 4.682384 5.083090 5.380513 44 H 2.757696 1.090410 2.183178 2.830034 4.241056 45 H 3.311312 1.089468 2.177578 2.737719 4.172827 46 H 5.962962 4.191632 2.756393 2.160428 1.090824 47 H 6.804552 4.716020 3.506004 2.174099 1.092181 48 H 5.818176 4.242315 2.819625 2.172539 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432061 0.000000 18 C 2.227675 1.363733 0.000000 19 C 7.734089 6.611638 5.701329 0.000000 20 C 3.594638 2.534794 1.472608 4.228835 0.000000 21 C 4.717815 3.031824 2.501258 3.717839 1.398055 22 C 5.971136 4.407069 3.771511 2.452571 2.418323 23 C 6.316124 5.201780 4.266634 1.434714 2.794125 24 C 5.532098 4.934280 3.760110 2.454292 2.417451 25 C 4.150455 3.753935 2.484019 3.720358 1.397422 26 C 3.861546 6.242036 5.752594 10.273655 6.754864 27 C 4.881681 7.248168 6.572002 10.538458 7.387290 28 C 6.132664 8.535372 7.922347 11.879578 8.767597 29 C 6.571764 8.977717 8.550362 12.907380 9.545232 30 C 5.856541 8.192243 7.943570 12.700909 9.071524 31 C 4.511826 6.830009 6.585529 11.448832 7.735104 32 H 6.708806 7.883436 6.941565 8.597511 6.968600 33 H 5.715934 7.639465 7.176664 11.125670 7.994976 34 H 2.505631 4.245210 3.222523 7.079007 3.802285 35 H 2.120418 4.264667 4.329240 9.791288 5.697294 36 H 3.491108 1.079131 2.201876 6.600775 2.930541 37 H 4.823576 2.746461 2.724118 4.583361 2.156608 38 H 6.860725 5.074155 4.646172 2.668917 3.401936 39 H 6.172993 5.871956 4.629472 2.672186 3.400681 40 H 3.766117 4.017944 2.680066 4.594698 2.145594 41 H 4.912648 7.164109 6.314366 9.796393 6.944229 42 H 7.637188 10.045106 9.628337 13.928219 10.617691 43 H 6.489888 8.735786 8.628786 13.577669 9.831327 44 H 3.389184 5.145294 4.979142 9.790275 6.073270 45 H 2.551519 3.920349 3.492372 8.027991 4.408235 46 H 2.762047 4.797008 4.202333 8.596057 5.104622 47 H 2.690787 4.480693 4.405938 9.456804 5.600086 48 H 3.434346 5.704126 5.410969 10.255140 6.538529 21 22 23 24 25 21 C 0.000000 22 C 1.383483 0.000000 23 C 2.406325 1.397487 0.000000 24 C 2.780698 2.417887 1.396652 0.000000 25 C 2.407921 2.782531 2.407435 1.384410 0.000000 26 C 8.019440 9.055902 9.010512 7.906731 6.701374 27 C 8.710632 9.615795 9.373426 8.157605 7.076433 28 C 10.091485 10.999038 10.737190 9.503227 8.444450 29 C 10.829623 11.836211 11.702609 10.526026 9.386913 30 C 10.289441 11.394282 11.422322 10.340541 9.114498 31 C 8.930770 10.057838 10.142714 9.109459 7.852697 32 H 7.748728 8.151628 7.827425 7.045158 6.583572 33 H 9.020492 9.952892 9.971411 9.051385 8.021212 34 H 5.125584 6.001271 5.830344 4.707241 3.532762 35 H 6.794468 8.060635 8.386856 7.530222 6.158522 36 H 2.929837 4.248307 5.263238 5.269870 4.273269 37 H 1.084300 2.132841 3.384505 3.864728 3.394559 38 H 2.146711 1.083866 2.151699 3.398589 3.866355 39 H 3.864563 3.398810 2.151041 1.083881 2.146608 40 H 3.387744 3.865440 3.390607 2.142929 1.082931 41 H 8.287198 9.077897 8.702687 7.433064 6.453163 42 H 11.907912 12.903907 12.743023 11.547223 10.429508 43 H 10.999926 12.156998 12.270505 11.237377 9.979108 44 H 7.031760 8.173936 8.474439 7.698056 6.476262 45 H 5.349225 6.435170 6.719458 5.996257 4.816440 46 H 6.457767 7.444875 7.324522 6.168728 4.938746 47 H 6.795989 7.952525 8.106879 7.141293 5.828651 48 H 7.839917 8.942149 8.942900 7.831986 6.550418 26 27 28 29 30 26 C 0.000000 27 C 1.391516 0.000000 28 C 2.401611 1.384201 0.000000 29 C 2.819047 2.426253 1.383710 0.000000 30 C 2.439856 2.785406 2.380326 1.389166 0.000000 31 C 1.392033 2.375728 2.716019 2.388278 1.381749 32 H 5.611125 5.565171 6.393746 7.183313 7.219639 33 H 3.042841 3.466272 3.851771 3.895510 3.512785 34 H 3.200730 3.615517 4.999327 5.878944 5.636031 35 H 2.748418 4.026807 4.977807 5.028666 4.074131 36 H 7.296512 8.323354 9.605127 10.016877 9.187272 37 H 8.320006 9.150089 10.514263 11.136918 10.472976 38 H 10.033033 10.637645 12.021225 12.827342 12.339144 39 H 8.129694 8.196902 9.492744 10.610165 10.565973 40 H 5.882881 6.142846 7.491969 8.486225 8.306234 41 H 2.144373 1.081195 2.145022 3.400271 3.866458 42 H 3.901657 3.398301 2.140396 1.082980 2.165450 43 H 3.404209 3.867996 3.379513 2.166306 1.083307 44 H 2.716069 3.950428 4.873368 4.922803 3.996067 45 H 3.453875 4.477256 5.691333 6.104894 5.400425 46 H 3.319434 3.663770 4.763776 5.475556 5.252114 47 H 4.012980 4.735946 5.661898 5.993627 5.440299 48 H 2.672834 3.196120 3.950611 4.277392 3.896969 31 32 33 34 35 31 C 0.000000 32 H 6.484012 0.000000 33 H 3.058167 4.158260 0.000000 34 H 4.434176 4.814320 4.817246 0.000000 35 H 2.805544 7.113612 4.799813 3.531254 0.000000 36 H 7.828601 8.693537 8.580164 5.281641 5.211871 37 H 9.094944 8.248348 9.230170 5.663379 6.806594 38 H 10.989019 8.918359 10.804412 7.026468 8.930629 39 H 9.408819 7.055700 9.295239 4.979392 8.067499 40 H 7.100247 6.209322 7.414432 2.736214 5.613479 41 H 3.363484 5.185836 4.004559 3.177976 4.516209 42 H 3.384170 7.960966 4.657906 6.930690 6.036905 43 H 2.129980 8.021443 4.066624 6.552442 4.538949 44 H 2.769737 5.161937 2.731102 3.613439 2.596958 45 H 4.082215 4.579212 3.809010 2.518610 3.043896 46 H 4.256713 7.273244 6.134746 2.689245 3.057140 47 H 4.448053 8.510602 6.798462 3.945850 2.526052 48 H 3.098735 7.811037 5.670221 3.789125 2.475688 36 37 38 39 40 36 H 0.000000 37 H 2.316762 0.000000 38 H 4.714156 2.460149 0.000000 39 H 6.282377 4.948542 4.291514 0.000000 40 H 4.739683 4.288329 4.949273 2.474896 0.000000 41 H 8.239655 8.838565 10.122308 7.367942 5.472557 42 H 11.080202 12.219792 13.899466 11.591284 9.509729 43 H 9.681030 11.097970 13.068853 11.517272 9.215233 44 H 6.043356 7.053094 8.983209 8.205951 6.032230 45 H 4.831214 5.465808 7.259105 6.561228 4.500257 46 H 5.806156 6.889861 8.470770 6.395500 4.056692 47 H 5.370440 6.978875 8.883591 7.560184 5.167026 48 H 6.700145 8.116066 9.932164 8.098318 5.710578 41 42 43 44 45 41 H 0.000000 42 H 4.279969 0.000000 43 H 4.949129 2.532331 0.000000 44 H 4.441362 5.919277 4.469382 0.000000 45 H 4.560311 7.160245 6.041330 1.774017 0.000000 46 H 3.499886 6.436909 6.087401 4.752783 4.375551 47 H 4.901134 6.914528 6.022266 4.939758 4.826421 48 H 3.548111 5.179016 4.598517 4.434781 4.737096 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771026 1.771522 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338032 0.0735381 0.0655821 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1224306699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0813246441 Hartrees. 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-44707.chk" B after Tr= -0.000384 0.000124 -0.000099 Rot= 1.000000 -0.000003 -0.000004 0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000908 -0.000000679 -0.000000296 2 9 0.000002708 -0.000005176 -0.000004062 3 9 0.000006380 -0.000003171 -0.000003922 4 8 -0.000001461 0.000004931 -0.000005443 5 7 0.000014066 -0.000008164 0.000000133 6 7 0.000001080 0.000007452 0.000006269 7 7 0.000000877 -0.000006559 0.000003373 8 7 0.000000049 0.000006939 -0.000015753 9 7 -0.000003945 0.000005325 -0.000003919 10 6 -0.000005033 -0.000007384 -0.000001124 11 6 -0.000013603 0.000006681 -0.000006116 12 6 0.000001731 0.000001413 -0.000007069 13 6 0.000006134 -0.000003412 0.000001742 14 6 -0.000007057 0.000000493 0.000001334 15 6 0.000000504 0.000001330 0.000001974 16 6 0.000002866 -0.000003708 0.000004436 17 6 -0.000010014 -0.000000445 0.000003547 18 6 0.000001366 0.000001854 -0.000002554 19 6 -0.000001432 -0.000003939 0.000002648 20 6 -0.000001268 -0.000000993 0.000005613 21 6 -0.000001740 -0.000002045 0.000001252 22 6 0.000003968 -0.000000015 -0.000000265 23 6 0.000003728 -0.000001662 0.000004094 24 6 0.000002022 -0.000004753 0.000002696 25 6 0.000007668 0.000001602 -0.000004089 26 6 -0.000006094 0.000004509 -0.000006745 27 6 -0.000007027 -0.000001263 0.000008657 28 6 0.000004343 0.000003959 0.000000195 29 6 -0.000006643 -0.000002591 -0.000002609 30 6 -0.000004594 -0.000001805 0.000010662 31 6 0.000005976 0.000005801 -0.000000507 32 1 -0.000000903 0.000000276 0.000001698 33 1 -0.000003386 0.000001155 -0.000000396 34 1 -0.000001430 0.000002205 -0.000000693 35 1 0.000001427 -0.000002475 -0.000002224 36 1 -0.000001743 0.000000754 -0.000000045 37 1 -0.000000086 -0.000000242 0.000000321 38 1 -0.000000675 0.000000251 0.000000784 39 1 -0.000000971 0.000000869 -0.000000315 40 1 0.000000121 -0.000000139 -0.000000406 41 1 0.000003238 -0.000003005 0.000001074 42 1 0.000001885 0.000001311 -0.000001995 43 1 0.000002613 -0.000000412 0.000001990 44 1 0.000000379 -0.000000172 0.000002514 45 1 -0.000000737 0.000000840 0.000004464 46 1 0.000000254 0.000000064 0.000000996 47 1 0.000002657 0.000002361 -0.000001916 48 1 0.000000897 0.000001831 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015753 RMS 0.000004181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013175 RMS 0.000003184 Search for a local minimum. Step number 152 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 DE= 3.31D-09 DEPred=-3.52D-09 R=-9.38D-01 Trust test=-9.38D-01 RLast= 1.22D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00015 0.00217 0.00230 0.00294 0.00394 Eigenvalues --- 0.00633 0.00824 0.01004 0.01368 0.01480 Eigenvalues --- 0.01577 0.01599 0.01785 0.01811 0.01852 Eigenvalues --- 0.01933 0.02043 0.02097 0.02131 0.02165 Eigenvalues --- 0.02172 0.02185 0.02220 0.02243 0.02248 Eigenvalues --- 0.02252 0.02329 0.02403 0.02554 0.02610 Eigenvalues --- 0.02941 0.03601 0.03809 0.04235 0.04678 Eigenvalues --- 0.04746 0.04823 0.05101 0.05360 0.05482 Eigenvalues --- 0.05585 0.05621 0.06116 0.06463 0.07051 Eigenvalues --- 0.07634 0.08077 0.08550 0.09122 0.11725 Eigenvalues --- 0.12243 0.12978 0.13746 0.14626 0.14774 Eigenvalues --- 0.14800 0.14971 0.15399 0.15604 0.15694 Eigenvalues --- 0.15839 0.15923 0.16031 0.16161 0.17173 Eigenvalues --- 0.17742 0.18800 0.19219 0.19627 0.20241 Eigenvalues --- 0.20907 0.21349 0.21524 0.21944 0.22270 Eigenvalues --- 0.22644 0.22892 0.23132 0.23669 0.23974 Eigenvalues --- 0.24268 0.24989 0.25514 0.25735 0.26239 Eigenvalues --- 0.27654 0.28132 0.28439 0.29662 0.31108 Eigenvalues --- 0.31619 0.33206 0.33549 0.34020 0.34151 Eigenvalues --- 0.34356 0.34438 0.34746 0.35387 0.35478 Eigenvalues --- 0.35555 0.35668 0.35673 0.35976 0.36092 Eigenvalues --- 0.36330 0.36459 0.36643 0.37016 0.37765 Eigenvalues --- 0.38155 0.38302 0.39034 0.40119 0.40903 Eigenvalues --- 0.41280 0.42704 0.43429 0.43915 0.44168 Eigenvalues --- 0.44866 0.46136 0.46859 0.47390 0.47929 Eigenvalues --- 0.48436 0.48651 0.49312 0.49766 0.51355 Eigenvalues --- 0.52179 0.53212 0.53874 0.55923 0.56888 Eigenvalues --- 0.62129 0.63190 1.26915 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-7.84600537D-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=T Rises=F RFO-DIIS coefs: 0.01636 0.00012 0.23189 0.75163 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020535 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 -0.00001 -0.00000 -0.00001 3.28311 R2 3.25236 -0.00000 -0.00000 0.00000 -0.00000 3.25236 R3 2.56801 -0.00001 -0.00001 -0.00000 -0.00001 2.56799 R4 2.53435 0.00001 0.00001 0.00000 0.00001 2.53436 R5 2.65096 -0.00001 -0.00002 -0.00000 -0.00002 2.65095 R6 1.84005 -0.00000 -0.00000 0.00000 -0.00000 1.84004 R7 2.55415 -0.00000 -0.00001 -0.00000 -0.00001 2.55414 R8 2.54571 -0.00000 -0.00000 -0.00000 -0.00000 2.54570 R9 2.72667 -0.00001 -0.00001 -0.00000 -0.00001 2.72666 R10 2.48937 -0.00001 -0.00001 -0.00000 -0.00001 2.48936 R11 2.56827 0.00000 -0.00000 0.00000 -0.00000 2.56827 R12 2.48545 0.00000 0.00001 0.00000 0.00001 2.48546 R13 2.45421 -0.00000 -0.00001 0.00000 -0.00001 2.45421 R14 2.60919 0.00001 0.00002 0.00000 0.00002 2.60921 R15 2.18568 -0.00001 -0.00000 -0.00000 -0.00001 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04205 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.93059 -0.00000 -0.00001 0.00000 -0.00001 2.93059 R19 2.06058 -0.00000 -0.00000 0.00000 -0.00000 2.06057 R20 2.05880 0.00000 0.00001 0.00000 0.00001 2.05881 R21 2.95056 -0.00000 0.00001 -0.00000 0.00001 2.95057 R22 2.87829 -0.00000 -0.00000 -0.00000 -0.00000 2.87829 R23 2.89799 -0.00001 -0.00001 -0.00000 -0.00001 2.89797 R24 2.84359 -0.00000 -0.00000 -0.00000 -0.00000 2.84359 R25 2.06386 -0.00000 -0.00000 -0.00000 -0.00000 2.06386 R26 2.06136 0.00000 -0.00000 0.00000 -0.00000 2.06136 R27 2.06392 -0.00000 -0.00001 -0.00000 -0.00001 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57708 0.00001 0.00002 0.00000 0.00002 2.57710 R30 2.03926 0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78282 0.00001 0.00003 0.00000 0.00003 2.78286 R32 2.71122 -0.00000 -0.00001 -0.00000 -0.00001 2.71120 R33 2.64194 0.00000 0.00000 0.00000 0.00001 2.64195 R34 2.64074 0.00001 0.00002 0.00000 0.00002 2.64076 R35 2.61440 0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 -0.00000 0.00000 -0.00000 2.04903 R37 2.64087 -0.00000 -0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 0.00000 0.00000 -0.00000 0.00000 2.04821 R39 2.63929 0.00000 0.00000 0.00000 0.00000 2.63929 R40 2.61615 0.00001 0.00001 0.00000 0.00001 2.61617 R41 2.04824 -0.00000 -0.00000 -0.00000 -0.00000 2.04824 R42 2.04644 0.00000 0.00000 0.00000 0.00000 2.04644 R43 2.62958 -0.00000 -0.00001 -0.00000 -0.00001 2.62958 R44 2.63056 -0.00001 -0.00002 -0.00000 -0.00002 2.63054 R45 2.61576 0.00000 0.00001 0.00000 0.00001 2.61577 R46 2.04316 0.00000 0.00001 -0.00000 0.00001 2.04317 R47 2.61483 0.00001 0.00001 0.00000 0.00001 2.61484 R48 2.62514 0.00000 0.00001 0.00000 0.00001 2.62515 R49 2.04654 0.00000 0.00001 0.00000 0.00001 2.04654 R50 2.61113 -0.00001 -0.00002 -0.00000 -0.00002 2.61111 R51 2.04715 -0.00000 -0.00001 -0.00000 -0.00001 2.04715 A1 1.55983 0.00000 0.00000 0.00000 0.00000 1.55983 A2 1.87132 -0.00000 -0.00003 0.00000 -0.00003 1.87129 A3 1.91136 0.00001 0.00003 0.00000 0.00003 1.91139 A4 2.10247 0.00000 0.00002 -0.00000 0.00002 2.10248 A5 2.26620 -0.00001 -0.00004 0.00000 -0.00004 2.26616 A6 1.78737 -0.00000 -0.00001 0.00000 -0.00001 1.78736 A7 1.78765 0.00000 0.00001 -0.00000 0.00001 1.78766 A8 1.96261 -0.00000 -0.00001 -0.00000 -0.00001 1.96260 A9 2.00995 0.00000 0.00000 -0.00000 0.00000 2.00995 A10 2.12366 -0.00000 -0.00001 0.00000 -0.00001 2.12365 A11 2.14956 0.00000 0.00000 0.00000 0.00000 2.14956 A12 1.92838 -0.00001 -0.00003 -0.00000 -0.00003 1.92835 A13 2.14303 0.00000 0.00000 0.00000 0.00000 2.14303 A14 2.21178 0.00001 0.00003 -0.00000 0.00003 2.21180 A15 1.95294 -0.00001 -0.00003 -0.00000 -0.00003 1.95291 A16 1.91092 0.00000 0.00001 0.00000 0.00001 1.91093 A17 1.85399 0.00000 -0.00000 -0.00000 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0.00001 2.09142 A55 2.10214 -0.00000 -0.00001 -0.00000 -0.00001 2.10213 A56 2.08959 -0.00000 0.00000 0.00000 0.00000 2.08960 A57 2.09403 -0.00000 -0.00001 -0.00000 -0.00001 2.09402 A58 2.09748 0.00000 0.00002 0.00000 0.00002 2.09750 A59 2.09167 -0.00000 -0.00001 0.00000 -0.00001 2.09166 A60 2.09290 0.00000 0.00001 0.00000 0.00001 2.09290 A61 2.08972 0.00000 0.00001 0.00000 0.00001 2.08973 A62 2.10056 -0.00000 -0.00001 -0.00000 -0.00001 2.10055 A63 2.10640 -0.00000 0.00000 -0.00000 -0.00000 2.10640 A64 2.08099 0.00000 0.00000 -0.00000 0.00000 2.08099 A65 2.09578 0.00000 -0.00000 0.00000 -0.00000 2.09578 A66 2.10510 -0.00001 -0.00002 -0.00000 -0.00002 2.10508 A67 2.13233 0.00000 0.00001 0.00000 0.00001 2.13234 A68 2.04529 0.00000 0.00001 0.00000 0.00001 2.04530 A69 2.09118 -0.00000 -0.00000 0.00000 -0.00000 2.09118 A70 2.09000 0.00000 0.00001 -0.00000 0.00001 2.09001 A71 2.10195 -0.00000 -0.00001 -0.00000 -0.00001 2.10194 A72 2.07173 0.00000 0.00000 0.00000 0.00000 2.07174 A73 2.07409 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0.00001 0.00000 0.00002 -0.01253 D80 3.10823 -0.00000 -0.00000 -0.00000 -0.00001 3.10822 D81 -3.13132 0.00000 0.00003 0.00000 0.00003 -3.13129 D82 0.00515 0.00000 -0.00000 -0.00000 -0.00000 0.00515 D83 0.00933 0.00000 0.00003 0.00000 0.00003 0.00936 D84 -3.13738 -0.00000 -0.00000 -0.00000 -0.00000 -3.13739 D85 0.00670 -0.00000 -0.00004 -0.00000 -0.00004 0.00666 D86 3.13848 -0.00000 -0.00003 -0.00000 -0.00003 3.13845 D87 -3.11428 -0.00000 -0.00002 0.00000 -0.00002 -3.11429 D88 0.01750 -0.00000 -0.00001 0.00000 -0.00001 0.01750 D89 3.14113 -0.00000 -0.00002 0.00000 -0.00001 3.14112 D90 0.00249 0.00000 0.00002 0.00000 0.00002 0.00251 D91 0.00928 -0.00000 -0.00003 0.00000 -0.00003 0.00926 D92 -3.12936 0.00000 0.00001 0.00000 0.00001 -3.12936 D93 3.13889 0.00000 0.00006 0.00000 0.00006 3.13895 D94 -0.00108 0.00000 0.00002 0.00000 0.00003 -0.00106 D95 -0.00565 0.00000 0.00003 0.00000 0.00003 -0.00562 D96 3.13756 -0.00000 -0.00001 0.00000 -0.00001 3.13755 D97 -0.00033 -0.00000 -0.00005 -0.00000 -0.00005 -0.00039 D98 -3.13676 -0.00000 -0.00002 0.00000 -0.00002 -3.13678 D99 3.13963 -0.00000 -0.00001 -0.00000 -0.00002 3.13962 D100 0.00321 0.00000 0.00002 0.00000 0.00002 0.00323 D101 -3.11099 -0.00000 -0.00005 0.00000 -0.00004 -3.11103 D102 0.01927 0.00000 -0.00003 0.00000 -0.00002 0.01924 D103 -0.00133 -0.00000 0.00000 0.00000 0.00000 -0.00132 D104 3.12893 0.00000 0.00002 0.00000 0.00002 3.12895 D105 -0.02419 -0.00000 -0.00005 -0.00000 -0.00006 -0.02424 D106 3.10844 0.00000 0.00004 -0.00000 0.00004 3.10847 D107 -3.13331 -0.00000 -0.00010 -0.00000 -0.00010 -3.13342 D108 -0.00069 0.00000 -0.00001 -0.00000 -0.00001 -0.00070 D109 -3.14082 0.00000 0.00003 0.00000 0.00003 -3.14079 D110 0.00248 -0.00000 -0.00002 0.00000 -0.00002 0.00246 D111 0.01219 0.00000 0.00001 0.00000 0.00001 0.01220 D112 -3.12770 -0.00000 -0.00004 -0.00000 -0.00004 -3.12774 D113 -3.14140 -0.00000 -0.00002 -0.00000 -0.00002 -3.14142 D114 -0.00171 -0.00000 -0.00006 -0.00000 -0.00006 -0.00177 D115 -0.00152 0.00000 0.00003 -0.00000 0.00003 -0.00148 D116 3.13817 0.00000 -0.00001 -0.00000 -0.00001 3.13816 D117 -0.00051 -0.00000 -0.00004 0.00000 -0.00004 -0.00055 D118 3.14126 -0.00000 -0.00003 0.00000 -0.00003 3.14123 D119 -3.14016 -0.00000 0.00001 0.00000 0.00001 -3.14016 D120 0.00160 0.00000 0.00002 0.00000 0.00002 0.00162 D121 3.13438 0.00000 0.00012 0.00000 0.00012 3.13450 D122 0.00163 0.00000 0.00003 0.00000 0.00003 0.00165 D123 -0.00738 0.00000 0.00011 0.00000 0.00011 -0.00727 D124 -3.14013 -0.00000 0.00002 0.00000 0.00002 -3.14012 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000932 0.000006 NO RMS Displacement 0.000205 0.000004 NO Predicted change in Energy=-6.670937D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003740 7.876445 6.631054 2 9 0 -2.037019 10.798953 2.859965 3 9 0 2.342069 9.517016 -0.057524 4 8 0 1.068435 8.394013 4.422439 5 7 0 1.132539 11.116136 5.112539 6 7 0 2.111673 10.809776 5.992452 7 7 0 2.806399 12.409996 4.556686 8 7 0 -0.505585 7.375488 6.475053 9 7 0 3.789892 4.382641 12.017847 10 6 0 3.088113 11.611705 5.619904 11 6 0 1.571700 12.064862 4.262946 12 6 0 -0.112513 10.386957 5.120447 13 6 0 -0.073885 9.166368 4.164597 14 6 0 -1.363303 8.304986 4.347125 15 6 0 -1.347223 7.085085 3.417967 16 6 0 -1.492528 7.846432 5.774480 17 6 0 -2.215684 7.206406 8.006596 18 6 0 -0.890196 7.013086 7.750657 19 6 0 3.003245 4.831848 11.298723 20 6 0 0.112400 6.461229 8.677413 21 6 0 -0.129333 6.399474 10.053029 22 6 0 0.812297 5.864712 10.914070 23 6 0 2.024244 5.386518 10.408621 24 6 0 2.280164 5.453534 9.037251 25 6 0 1.330333 5.986961 8.182920 26 6 0 0.038770 9.658095 2.727441 27 6 0 1.155003 9.346334 1.957288 28 6 0 1.257128 9.832098 0.665145 29 6 0 0.283182 10.631353 0.093054 30 6 0 -0.835649 10.950740 0.852004 31 6 0 -0.934581 10.461740 2.140527 32 1 0 4.037348 11.627587 6.135785 33 1 0 0.962372 12.462210 3.463852 34 1 0 0.964558 8.014192 5.312975 35 1 0 -2.224905 8.931446 4.106355 36 1 0 -2.763560 6.975327 8.907130 37 1 0 -1.054919 6.790409 10.460664 38 1 0 0.620365 5.822206 11.979961 39 1 0 3.222282 5.085574 8.647617 40 1 0 1.524149 6.036127 7.118608 41 1 0 1.941977 8.734628 2.376194 42 1 0 0.407217 10.991287 -0.920808 43 1 0 -1.632907 11.572135 0.462398 44 1 0 -0.928021 11.056598 4.845640 45 1 0 -0.261642 10.050336 6.145824 46 1 0 -0.449608 6.493825 3.603964 47 1 0 -2.225835 6.459134 3.588472 48 1 0 -1.344578 7.399004 2.372617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867927 0.000000 3 F 8.718156 5.415858 0.000000 4 O 4.661381 4.227163 4.790966 0.000000 5 N 5.469030 3.901383 5.545241 2.808968 0.000000 6 N 5.931247 5.198483 6.190842 3.064180 1.351594 7 N 7.655966 5.378941 5.465882 4.377975 2.187431 8 N 2.552661 5.209056 7.441092 2.779956 4.304921 9 N 9.347601 12.609074 13.201234 9.010419 10.004237 10 C 7.217012 5.877482 6.097335 3.983285 2.080211 11 C 6.639686 4.073540 5.074589 3.708618 1.347127 12 C 4.116285 2.997205 5.795960 2.419438 1.442886 13 C 4.041208 2.867280 4.877099 1.402822 2.481058 14 C 2.844471 2.980840 5.882154 2.434532 3.836359 15 C 3.700571 3.818376 5.621762 2.925347 5.026943 16 C 1.737349 4.184286 7.176856 2.947268 4.245009 17 C 1.721075 6.279023 9.546836 5.004201 5.905265 18 C 2.542827 6.290219 8.813904 4.101247 5.280733 19 C 8.193935 11.498836 12.302532 7.982217 9.014471 20 C 3.987575 7.568259 9.518844 4.770163 5.951232 21 C 4.706758 8.644931 10.865090 6.092321 6.946054 22 C 6.078934 9.865796 11.664279 6.971674 7.831843 23 C 6.763902 10.137579 11.256208 6.767050 7.853161 24 C 6.291258 9.239612 9.961459 5.604569 6.984659 25 C 4.976206 7.926422 9.021631 4.472550 5.981203 26 C 5.260165 2.372344 3.616784 2.351836 3.001817 27 C 6.426493 3.621316 2.344723 2.644122 3.617778 28 C 7.587599 4.074733 1.341128 4.027525 4.630723 29 C 7.819132 3.614861 2.345941 4.936182 5.113869 30 C 6.895602 2.344832 3.602873 4.786480 4.696091 31 C 5.579427 1.358924 4.057138 3.673512 3.678869 32 H 7.993328 6.950940 6.759110 4.712325 3.121944 33 H 6.840355 3.482448 4.793519 4.180952 2.135191 34 H 4.183742 4.773009 5.744413 0.973709 3.112948 35 H 2.844946 2.253081 6.207901 3.351840 4.130098 36 H 2.459719 7.191396 10.625096 6.067067 6.835554 37 H 4.432075 8.648906 11.384472 6.598511 7.217987 38 H 6.779738 10.723993 12.708931 7.995692 8.686167 39 H 7.114692 9.685032 9.807749 5.782469 7.295990 40 H 4.911849 7.314538 8.017634 3.610627 5.475779 41 H 6.580306 4.508644 2.587507 2.250825 3.716766 42 H 8.852542 4.506166 2.581160 5.977737 6.078072 43 H 7.320494 2.551362 4.504916 5.751490 5.429497 44 H 4.196390 2.288921 6.091372 3.354742 2.078626 45 H 3.532755 3.809102 6.748724 2.735428 2.036504 46 H 4.195057 4.648390 5.508143 2.566139 5.113193 47 H 3.445463 4.404589 6.596187 3.910432 5.940465 48 H 4.595112 3.503803 4.897237 3.318802 5.240263 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344799 6.324211 0.000000 9 N 8.968270 11.003391 7.624356 0.000000 10 C 1.317314 1.359067 5.620630 9.679129 0.000000 11 C 2.204087 1.315250 5.585585 11.138913 2.084753 12 C 2.426144 3.595909 3.325419 9.942570 3.463159 13 C 3.289150 4.355559 2.954966 9.974284 4.253918 14 C 4.588740 5.855035 2.475424 10.038933 5.689416 15 C 5.697829 6.848644 3.184095 10.375504 6.709024 16 C 4.671101 6.386698 1.298710 8.881522 5.931563 17 C 5.980558 8.012525 2.301881 7.754400 7.296110 18 C 5.149501 7.279623 1.380734 6.857942 6.443163 19 C 8.042825 10.145055 6.484580 1.156607 8.844356 20 C 5.487802 7.721778 2.463364 5.385441 6.688096 21 C 6.400090 8.657637 3.727744 4.825811 7.561211 22 C 7.096785 9.339888 4.870742 3.504416 8.138517 23 C 6.994421 9.175301 5.082223 2.591311 7.925691 24 C 6.163483 8.291245 4.244898 3.508567 7.089013 25 C 5.354268 7.522215 2.866254 4.830107 6.426242 26 C 4.035293 4.310321 4.421675 11.323117 4.634806 27 C 4.397662 4.343962 5.201153 11.523703 4.720548 28 C 5.483275 4.918322 6.549590 12.845050 5.573970 29 C 6.178844 5.427173 7.207824 13.912013 6.274934 30 C 5.927122 5.396165 6.671585 13.755420 6.210124 31 C 4.923222 4.860911 5.338268 12.523479 5.441558 32 H 2.097042 2.149640 6.231669 9.335370 1.080478 33 H 3.231910 2.144166 6.090728 12.101451 3.144947 34 H 3.097233 4.825707 1.979820 8.131788 4.188769 35 H 5.088359 6.133280 3.314785 10.929826 6.140259 36 H 6.853192 8.915516 3.342690 7.703656 8.157446 37 H 6.793198 9.019229 4.065610 5.629774 7.990155 38 H 7.934111 10.162811 5.829619 3.481333 8.947536 39 H 6.407015 8.399752 4.884744 3.489233 7.195514 40 H 4.939751 6.988119 2.515525 5.645365 5.981569 41 H 4.172811 4.360057 4.963715 10.738531 4.484735 42 H 7.122590 6.145873 8.282872 14.917288 7.095987 43 H 6.721946 6.096937 7.418539 14.650050 6.992100 44 H 3.258195 3.982596 4.047717 10.873866 4.127585 45 H 2.496577 4.184045 2.706051 9.111440 3.733005 46 H 5.558099 6.819849 3.003933 9.655251 6.540044 47 H 6.597059 7.853253 3.483004 10.561968 7.675529 48 H 6.056587 6.863732 4.187415 11.335417 6.923906 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334500 1.550799 0.000000 14 C 4.770534 2.548942 1.561376 0.000000 15 C 5.833719 3.914754 2.551584 1.533541 0.000000 16 C 5.428571 2.964198 2.519226 1.504763 2.480708 17 C 7.208591 4.782164 4.815570 3.914736 4.671666 18 C 6.614038 4.348080 4.261785 3.671085 4.357322 19 C 10.191563 8.873459 8.896771 8.913705 9.279545 20 C 7.281331 5.302258 5.264787 4.932396 5.493766 21 C 8.277390 6.342765 6.506335 6.140928 6.780660 22 C 9.124472 7.407566 7.565820 7.335730 7.895846 23 C 9.087045 7.585177 7.594553 7.532241 7.944882 24 C 8.185693 6.738318 6.562731 6.588088 6.884493 25 C 7.236389 5.551622 5.312944 5.228980 5.574940 26 C 3.240398 2.506113 1.523123 2.533789 3.003028 27 C 3.588885 3.563014 2.532739 3.624582 3.675318 28 C 4.245983 4.693986 3.802757 4.770295 4.680465 29 C 4.593825 5.048860 4.341791 5.120549 5.127308 30 C 4.321009 4.365819 3.838950 4.415235 4.667886 31 C 3.654601 3.092137 2.552577 3.115199 3.633720 32 H 3.127004 4.448756 5.181257 6.588325 7.550792 33 H 1.080609 2.864674 3.525258 4.844734 5.852333 34 H 4.228370 2.612884 1.929934 2.536999 3.130275 35 H 4.925142 2.758458 2.164595 1.092145 2.157139 36 H 8.140411 5.745105 5.875936 4.952005 5.670005 37 H 8.551649 6.507013 6.800593 6.305902 7.054917 38 H 9.971364 8.272061 8.529086 8.267969 8.875472 39 H 8.405963 7.187938 6.900366 7.063032 7.226870 40 H 6.671035 5.059746 4.591111 4.600675 4.799982 41 H 3.845438 3.805527 2.729191 3.872213 3.824280 42 H 5.420322 6.093611 5.424310 6.172688 6.096018 43 H 4.995643 5.041196 4.682366 5.083115 5.380578 44 H 2.757668 1.090408 2.183194 2.830081 4.241095 45 H 3.311297 1.089473 2.177593 2.737740 4.172817 46 H 5.962918 4.191638 2.756440 2.160423 1.090824 47 H 6.804438 4.716023 3.505985 2.174095 1.092175 48 H 5.817925 4.242218 2.819474 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611645 5.701355 0.000000 20 C 3.594663 2.534810 1.472624 4.228845 0.000000 21 C 4.717835 3.031812 2.501269 3.717829 1.398058 22 C 5.971165 4.407064 3.771528 2.452553 2.418330 23 C 6.316179 5.201798 4.266668 1.434707 2.794142 24 C 5.532164 4.934315 3.760148 2.454301 2.417465 25 C 4.150513 3.753981 2.484056 3.720369 1.397432 26 C 3.861534 6.242021 5.752543 10.273638 6.754816 27 C 4.881607 7.248100 6.571911 10.538453 7.387214 28 C 6.132600 8.535315 7.922267 11.879579 8.767531 29 C 6.571722 8.977681 8.550296 12.907363 9.545173 30 C 5.856534 8.192235 7.943519 12.700861 9.071468 31 C 4.511846 6.830021 6.585495 11.448786 7.735059 32 H 6.708741 7.883349 6.941335 8.596939 6.968239 33 H 5.715850 7.639374 7.176465 11.125321 7.994713 34 H 2.505674 4.245239 3.222517 7.079034 3.802277 35 H 2.120441 4.264707 4.329259 9.791343 5.697327 36 H 3.491109 1.079132 2.201897 6.600778 2.930566 37 H 4.823589 2.746430 2.724126 4.583339 2.156613 38 H 6.860743 5.074132 4.646182 2.668897 3.401941 39 H 6.173061 5.871994 4.629505 2.672212 3.400688 40 H 3.766195 4.018013 2.680111 4.594711 2.145605 41 H 4.912541 7.164010 6.314250 9.796402 6.944138 42 H 7.637148 10.045073 9.628274 13.928208 10.617636 43 H 6.489899 8.735797 8.628747 13.577603 9.831273 44 H 3.389185 5.145260 4.979010 9.790028 6.073086 45 H 2.551503 3.920293 3.492200 8.027731 4.408009 46 H 2.761950 4.796871 4.202238 8.596143 5.104586 47 H 2.690905 4.480887 4.406198 9.457236 5.600417 48 H 3.434349 5.704178 5.410980 10.255204 6.538552 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019420 9.055881 9.010494 7.906699 6.701314 27 C 8.710598 9.615773 9.373407 8.157558 7.076342 28 C 10.091459 10.999022 10.737177 9.503188 8.444370 29 C 10.829592 11.836182 11.702586 10.525987 9.386844 30 C 10.289400 11.394234 11.422279 10.340494 9.114434 31 C 8.930740 10.057798 10.142677 9.109419 7.852642 32 H 7.748497 8.151300 7.826919 7.044511 6.582960 33 H 9.020301 9.952650 9.971098 9.051016 8.020838 34 H 5.125623 6.001309 5.830369 4.707230 3.532710 35 H 6.794500 8.060672 8.386914 7.530289 6.158579 36 H 2.929820 4.248298 5.263256 5.269909 4.273326 37 H 1.084300 2.132836 3.384504 3.864728 3.394566 38 H 2.146708 1.083867 2.151699 3.398587 3.866357 39 H 3.864562 3.398807 2.151046 1.083879 2.146604 40 H 3.387750 3.865443 3.390615 2.142934 1.082932 41 H 8.287162 9.077880 8.702671 7.433009 6.453049 42 H 11.907885 12.903883 12.743005 11.547189 10.429443 43 H 10.999880 12.156938 12.270451 11.237327 9.979049 44 H 7.031615 8.173752 8.474221 7.697817 6.476019 45 H 5.349070 6.434980 6.719219 5.995975 4.816136 46 H 6.457701 7.444853 7.324577 6.168830 4.938819 47 H 6.796277 7.952859 8.107287 7.141741 5.829085 48 H 7.839936 8.942180 8.942953 7.832047 6.550468 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611091 5.565238 6.393850 7.183373 7.219595 33 H 3.042762 3.466342 3.851900 3.895590 3.512715 34 H 3.200701 3.615455 4.999271 5.878893 5.635984 35 H 2.748390 4.026711 4.977717 5.028596 4.074111 36 H 7.296495 8.323287 9.605071 10.016841 9.187262 37 H 8.320007 9.150078 10.514259 11.136908 10.472955 38 H 10.033016 10.637636 12.021222 12.827320 12.339094 39 H 8.129648 8.196842 9.492691 10.610114 10.565914 40 H 5.882801 6.142716 7.491854 8.486136 8.306165 41 H 2.144379 1.081200 2.145029 3.400279 3.866459 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716111 3.950515 4.873481 4.922897 3.996106 45 H 3.453902 4.477314 5.691409 6.104952 5.400438 46 H 3.319549 3.663758 4.763788 5.475638 5.252276 47 H 4.012875 4.735689 5.661604 5.993374 5.440165 48 H 2.672648 3.195700 3.950226 4.277160 3.896935 31 32 33 34 35 31 C 0.000000 32 H 6.483932 0.000000 33 H 3.058022 4.158281 0.000000 34 H 4.434145 4.814113 4.817066 0.000000 35 H 2.805569 7.113620 4.799775 3.531283 0.000000 36 H 7.828611 8.693459 8.580077 5.281671 5.211908 37 H 9.094935 8.248277 9.230068 5.663447 6.806626 38 H 10.988976 8.918106 10.804199 7.026519 8.930655 39 H 9.408766 7.054897 9.294803 4.979353 8.067567 40 H 7.100189 6.208586 7.413998 2.736091 5.613550 41 H 3.363486 5.185973 4.004683 3.177902 4.516093 42 H 3.384171 7.961045 4.658010 6.930641 6.036836 43 H 2.129966 8.021358 4.066501 6.552395 4.538957 44 H 2.769753 5.161918 2.731056 3.613377 2.597060 45 H 4.082218 4.579208 3.808978 2.518548 3.043969 46 H 4.256899 7.273129 6.134731 2.689256 3.057134 47 H 4.448004 8.510534 6.798317 3.945976 2.525971 48 H 3.098760 7.810729 5.669997 3.788967 2.475723 36 37 38 39 40 36 H 0.000000 37 H 2.316705 0.000000 38 H 4.714121 2.460133 0.000000 39 H 6.282422 4.948540 4.291517 0.000000 40 H 4.739763 4.288342 4.949277 2.474889 0.000000 41 H 8.239559 8.838554 10.122312 7.367870 5.472383 42 H 11.080168 12.219785 13.899449 11.591237 9.509645 43 H 9.681039 11.097942 13.068786 11.517211 9.215179 44 H 6.043317 7.053012 8.983034 8.205679 6.031969 45 H 4.831157 5.465735 7.258938 6.560911 4.499915 46 H 5.806013 6.889753 8.470728 6.395653 4.056837 47 H 5.370636 6.979099 8.883897 7.560661 5.167512 48 H 6.700214 8.116083 9.932188 8.098382 5.710644 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441462 5.919379 4.469390 0.000000 45 H 4.560387 7.160311 6.041322 1.774007 0.000000 46 H 3.499756 6.436993 6.087600 4.752845 4.375517 47 H 4.900832 6.914259 6.022183 4.939785 4.826473 48 H 3.547584 5.178796 4.598598 4.434790 4.737025 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338056 0.0735401 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1355386703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0944320912 Hartrees. 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-44707.chk" B after Tr= 0.000008 -0.000101 0.000122 Rot= 1.000000 0.000004 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.92D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000004 -0.000000271 -0.000000233 2 9 0.000000123 -0.000000152 -0.000000174 3 9 0.000000406 0.000000289 0.000000152 4 8 0.000000083 0.000000124 0.000000025 5 7 -0.000000161 0.000000081 0.000000255 6 7 -0.000000099 0.000000086 0.000000440 7 7 -0.000000355 0.000000225 0.000000373 8 7 -0.000000004 -0.000000086 -0.000000208 9 7 -0.000000106 0.000000011 0.000000174 10 6 -0.000000362 0.000000177 0.000000144 11 6 -0.000000069 0.000000344 0.000000055 12 6 -0.000000302 -0.000000103 -0.000000085 13 6 0.000000042 0.000000054 -0.000000029 14 6 0.000000026 -0.000000219 -0.000000179 15 6 0.000000308 -0.000000092 -0.000000253 16 6 0.000000082 -0.000000140 -0.000000029 17 6 -0.000000086 -0.000000320 -0.000000244 18 6 -0.000000155 -0.000000196 -0.000000146 19 6 -0.000000089 0.000000105 0.000000220 20 6 -0.000000081 -0.000000129 -0.000000063 21 6 -0.000000075 -0.000000066 -0.000000117 22 6 -0.000000421 -0.000000081 -0.000000031 23 6 -0.000000131 0.000000018 0.000000005 24 6 -0.000000012 0.000000108 -0.000000068 25 6 -0.000000055 -0.000000075 0.000000046 26 6 -0.000000076 0.000000091 -0.000000117 27 6 0.000000213 0.000000186 0.000000117 28 6 0.000000350 0.000000296 0.000000109 29 6 0.000000040 0.000000141 0.000000061 30 6 0.000000124 -0.000000032 0.000000052 31 6 0.000000096 0.000000058 -0.000000103 32 1 -0.000000359 0.000000313 0.000000401 33 1 -0.000000202 0.000000091 0.000000163 34 1 0.000000069 0.000000024 0.000000133 35 1 0.000000120 -0.000000201 -0.000000149 36 1 -0.000000151 -0.000000328 -0.000000329 37 1 -0.000000213 -0.000000285 -0.000000124 38 1 -0.000000277 -0.000000156 -0.000000026 39 1 0.000000071 0.000000124 0.000000116 40 1 0.000000122 0.000000075 0.000000007 41 1 0.000000330 0.000000213 0.000000179 42 1 0.000000316 0.000000209 0.000000063 43 1 0.000000170 -0.000000055 -0.000000065 44 1 -0.000000043 -0.000000183 0.000000026 45 1 -0.000000156 -0.000000043 -0.000000044 46 1 0.000000318 -0.000000008 -0.000000100 47 1 0.000000295 -0.000000177 -0.000000270 48 1 0.000000341 -0.000000048 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000440 RMS 0.000000184 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 0.000000059 Search for a local minimum. Step number 153 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 54 55 56 57 58 59 60 61 62 63 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 DE= -6.60D-09 DEPred=-6.67D-09 R= 9.90D-01 Trust test= 9.90D-01 RLast= 8.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00000 0.00001 0.00004 0.00019 0.00190 Eigenvalues --- 0.00299 0.00353 0.00492 0.00742 0.01016 Eigenvalues --- 0.01201 0.01321 0.01438 0.01605 0.01787 Eigenvalues --- 0.01819 0.01854 0.01951 0.02008 0.02038 Eigenvalues --- 0.02127 0.02167 0.02202 0.02209 0.02226 Eigenvalues --- 0.02233 0.02296 0.02336 0.02438 0.02457 Eigenvalues --- 0.02646 0.02868 0.03112 0.03498 0.04077 Eigenvalues --- 0.04196 0.04381 0.04495 0.04600 0.05031 Eigenvalues --- 0.05463 0.05559 0.05916 0.06234 0.06573 Eigenvalues --- 0.07080 0.07540 0.07665 0.08590 0.09876 Eigenvalues --- 0.11081 0.12461 0.13266 0.13551 0.13973 Eigenvalues --- 0.14440 0.14565 0.14898 0.15129 0.15681 Eigenvalues --- 0.15789 0.15862 0.15965 0.16032 0.16362 Eigenvalues --- 0.16710 0.17088 0.17722 0.18177 0.18774 Eigenvalues --- 0.19835 0.21126 0.21354 0.21734 0.22137 Eigenvalues --- 0.22337 0.22895 0.23174 0.23225 0.23858 Eigenvalues --- 0.24436 0.24511 0.25020 0.25292 0.25580 Eigenvalues --- 0.27519 0.27723 0.28270 0.29696 0.30057 Eigenvalues --- 0.30856 0.31387 0.32684 0.33250 0.33696 Eigenvalues --- 0.34094 0.34355 0.34639 0.34837 0.35239 Eigenvalues --- 0.35480 0.35578 0.35630 0.35662 0.35857 Eigenvalues --- 0.35925 0.36176 0.36547 0.36643 0.37618 Eigenvalues --- 0.37945 0.38316 0.38974 0.39988 0.40219 Eigenvalues --- 0.41758 0.42285 0.43029 0.43354 0.44137 Eigenvalues --- 0.45552 0.45979 0.46212 0.47152 0.47269 Eigenvalues --- 0.47893 0.48214 0.49418 0.50718 0.51928 Eigenvalues --- 0.53458 0.54807 0.58711 0.59232 0.63264 Eigenvalues --- 0.67960 0.83308 1.25460 Eigenvalue 1 is 1.10D-10 Eigenvector: D67 D68 D63 D65 D56 1 -0.23686 -0.21653 -0.21162 -0.20345 -0.20124 D59 D54 D57 D64 D55 1 -0.19847 -0.19655 -0.19377 -0.19128 -0.18804 Eigenvalue 2 is 5.67D-06 Eigenvector: D65 D63 D67 D66 D64 1 0.33368 0.32772 0.28923 0.28684 0.28089 D68 D6 D5 D7 D59 1 0.24240 -0.18884 -0.18549 -0.18427 -0.18073 Eigenvalue 3 is 4.27D-05 Eigenvector: D73 D74 D75 D76 D34 1 0.35117 0.29580 0.27626 0.22089 0.21175 D37 D33 D35 D31 D36 1 0.18818 0.18762 0.18699 0.18537 0.16405 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-5.13255003D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16231 0.32703 0.51066 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00082615 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 -0.00000 0.00001 -0.00004 -0.00003 3.28308 R2 3.25236 -0.00000 0.00001 0.00001 0.00001 3.25238 R3 2.56799 -0.00000 0.00000 -0.00000 0.00000 2.56800 R4 2.53436 0.00000 -0.00000 0.00001 0.00001 2.53437 R5 2.65095 0.00000 0.00002 -0.00004 -0.00002 2.65093 R6 1.84004 0.00000 0.00000 -0.00002 -0.00002 1.84003 R7 2.55414 0.00000 0.00001 -0.00002 -0.00001 2.55413 R8 2.54570 0.00000 -0.00000 0.00002 0.00002 2.54572 R9 2.72666 0.00000 -0.00000 0.00002 0.00002 2.72668 R10 2.48936 -0.00000 -0.00000 0.00001 0.00001 2.48937 R11 2.56827 -0.00000 0.00001 -0.00002 -0.00001 2.56826 R12 2.48546 -0.00000 -0.00001 0.00000 -0.00001 2.48546 R13 2.45421 -0.00000 0.00000 -0.00001 -0.00001 2.45420 R14 2.60921 0.00000 -0.00001 -0.00000 -0.00001 2.60920 R15 2.18567 0.00000 -0.00000 0.00000 0.00000 2.18567 R16 2.04181 -0.00000 0.00000 -0.00000 0.00000 2.04181 R17 2.04206 0.00000 -0.00000 0.00000 0.00000 2.04206 R18 2.93059 -0.00000 -0.00000 -0.00002 -0.00002 2.93056 R19 2.06057 -0.00000 0.00000 -0.00002 -0.00002 2.06056 R20 2.05881 -0.00000 -0.00000 -0.00001 -0.00001 2.05880 R21 2.95057 0.00000 -0.00001 0.00005 0.00004 2.95061 R22 2.87829 0.00000 0.00001 0.00000 0.00001 2.87829 R23 2.89797 0.00000 0.00000 -0.00001 -0.00001 2.89796 R24 2.84359 0.00000 -0.00000 -0.00001 -0.00001 2.84358 R25 2.06386 -0.00000 0.00000 -0.00002 -0.00001 2.06384 R26 2.06136 -0.00000 0.00000 -0.00001 -0.00001 2.06135 R27 2.06391 0.00000 -0.00000 0.00000 0.00000 2.06392 R28 2.06258 -0.00000 -0.00000 -0.00000 -0.00001 2.06258 R29 2.57710 -0.00000 -0.00000 0.00003 0.00002 2.57712 R30 2.03926 -0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78286 0.00000 -0.00001 0.00003 0.00002 2.78287 R32 2.71120 0.00000 0.00000 -0.00001 -0.00000 2.71120 R33 2.64195 0.00000 -0.00000 0.00001 0.00001 2.64195 R34 2.64076 0.00000 -0.00001 0.00001 0.00000 2.64077 R35 2.61441 -0.00000 0.00000 0.00001 0.00001 2.61442 R36 2.04903 -0.00000 0.00000 -0.00000 0.00000 2.04903 R37 2.64086 0.00000 -0.00001 0.00001 0.00000 2.64087 R38 2.04821 0.00000 -0.00000 0.00001 0.00000 2.04822 R39 2.63929 0.00000 0.00000 0.00000 0.00001 2.63930 R40 2.61617 -0.00000 -0.00001 -0.00000 -0.00001 2.61615 R41 2.04824 0.00000 -0.00000 -0.00000 -0.00000 2.04823 R42 2.04644 0.00000 0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 0.00000 -0.00000 -0.00000 -0.00001 2.62957 R44 2.63054 -0.00000 0.00000 -0.00001 -0.00001 2.63053 R45 2.61577 0.00000 -0.00000 0.00001 0.00000 2.61578 R46 2.04317 0.00000 -0.00000 0.00002 0.00001 2.04318 R47 2.61484 0.00000 -0.00000 0.00001 0.00000 2.61485 R48 2.62515 -0.00000 -0.00000 0.00001 0.00000 2.62516 R49 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R50 2.61111 -0.00000 0.00001 -0.00002 -0.00001 2.61109 R51 2.04715 -0.00000 0.00000 -0.00001 -0.00000 2.04714 A1 1.55983 -0.00000 -0.00000 0.00001 0.00000 1.55984 A2 1.87129 0.00000 0.00001 -0.00002 -0.00001 1.87129 A3 1.91139 0.00000 -0.00001 0.00002 0.00001 1.91140 A4 2.10248 0.00000 -0.00001 0.00003 0.00002 2.10250 A5 2.26616 -0.00000 0.00002 -0.00006 -0.00004 2.26612 A6 1.78736 -0.00000 0.00000 -0.00001 -0.00000 1.78736 A7 1.78766 0.00000 -0.00001 0.00002 0.00002 1.78768 A8 1.96260 -0.00000 -0.00000 -0.00001 -0.00001 1.96259 A9 2.00995 0.00000 -0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 -0.00000 0.00000 -0.00001 -0.00001 2.12364 A11 2.14956 -0.00000 -0.00000 0.00002 0.00002 2.14958 A12 1.92835 -0.00000 0.00002 -0.00004 -0.00002 1.92833 A13 2.14303 -0.00000 -0.00000 -0.00000 -0.00000 2.14302 A14 2.21180 0.00000 -0.00001 0.00004 0.00002 2.21183 A15 1.95291 0.00000 0.00001 0.00002 0.00004 1.95295 A16 1.91093 -0.00000 -0.00002 0.00003 0.00001 1.91094 A17 1.85398 -0.00000 0.00001 -0.00003 -0.00002 1.85396 A18 1.92479 -0.00000 0.00000 -0.00003 -0.00003 1.92477 A19 1.91805 -0.00000 -0.00002 0.00003 0.00001 1.91807 A20 1.90135 0.00000 0.00002 -0.00003 -0.00001 1.90134 A21 1.91807 -0.00000 0.00000 -0.00000 -0.00000 1.91807 A22 1.92542 0.00000 -0.00001 0.00000 -0.00001 1.92541 A23 1.86601 -0.00000 0.00000 -0.00002 -0.00002 1.86600 A24 1.91940 -0.00000 -0.00001 -0.00001 -0.00002 1.91939 A25 1.90637 0.00000 0.00000 0.00001 0.00001 1.90639 A26 1.92782 0.00000 0.00001 0.00002 0.00003 1.92785 A27 1.93838 0.00000 0.00001 0.00000 0.00001 1.93839 A28 1.92829 -0.00000 0.00001 -0.00010 -0.00009 1.92819 A29 1.88523 -0.00000 0.00000 0.00000 0.00000 1.88523 A30 1.91050 0.00000 -0.00001 0.00004 0.00003 1.91054 A31 1.90815 -0.00000 -0.00000 0.00003 0.00003 1.90818 A32 1.89248 0.00000 -0.00001 0.00004 0.00002 1.89250 A33 1.91399 -0.00000 -0.00001 0.00002 0.00001 1.91400 A34 1.93145 0.00000 0.00000 -0.00002 -0.00002 1.93143 A35 1.93000 -0.00000 0.00001 -0.00003 -0.00002 1.92998 A36 1.90149 0.00000 -0.00001 0.00001 0.00001 1.90150 A37 1.89358 0.00000 0.00000 0.00000 0.00001 1.89358 A38 1.89263 0.00000 -0.00000 0.00001 0.00000 1.89263 A39 1.98376 0.00000 0.00000 0.00002 0.00002 1.98378 A40 2.13780 -0.00000 -0.00002 0.00006 0.00004 2.13784 A41 2.16148 -0.00000 0.00002 -0.00007 -0.00006 2.16142 A42 1.92862 -0.00000 0.00000 -0.00002 -0.00002 1.92859 A43 2.11514 -0.00000 0.00001 -0.00001 0.00000 2.11514 A44 2.23918 0.00000 -0.00002 0.00003 0.00002 2.23920 A45 1.98988 0.00000 0.00000 0.00001 0.00001 1.98989 A46 2.08302 -0.00000 0.00001 -0.00001 -0.00001 2.08302 A47 2.21023 0.00000 -0.00001 0.00000 -0.00001 2.21022 A48 2.11537 0.00000 -0.00001 0.00001 0.00001 2.11538 A49 2.09193 -0.00000 -0.00000 0.00000 -0.00000 2.09193 A50 2.07588 -0.00000 0.00001 -0.00001 -0.00000 2.07588 A51 2.10804 0.00000 -0.00000 0.00001 0.00000 2.10804 A52 2.09622 0.00000 -0.00001 0.00002 0.00001 2.09623 A53 2.07874 -0.00000 0.00001 -0.00002 -0.00001 2.07873 A54 2.09142 -0.00000 -0.00000 0.00000 -0.00000 2.09142 A55 2.10213 0.00000 0.00001 -0.00001 -0.00000 2.10213 A56 2.08960 -0.00000 -0.00000 0.00001 0.00000 2.08960 A57 2.09402 0.00000 -0.00000 -0.00002 -0.00002 2.09400 A58 2.09750 0.00000 -0.00000 0.00002 0.00002 2.09752 A59 2.09166 -0.00000 0.00001 -0.00000 0.00000 2.09166 A60 2.09290 -0.00000 -0.00000 0.00000 0.00000 2.09290 A61 2.08973 0.00000 -0.00000 -0.00000 -0.00000 2.08973 A62 2.10055 0.00000 0.00001 -0.00000 0.00000 2.10055 A63 2.10640 0.00000 -0.00000 0.00001 0.00001 2.10641 A64 2.08099 0.00000 -0.00000 -0.00001 -0.00001 2.08098 A65 2.09578 -0.00000 0.00000 0.00000 0.00001 2.09578 A66 2.10508 0.00000 0.00001 -0.00001 -0.00001 2.10508 A67 2.13234 -0.00000 -0.00000 0.00000 -0.00000 2.13234 A68 2.04530 -0.00000 -0.00000 0.00001 0.00001 2.04531 A69 2.09118 -0.00000 0.00000 -0.00000 -0.00000 2.09118 A70 2.09001 0.00000 -0.00001 0.00001 0.00000 2.09001 A71 2.10194 0.00000 0.00001 -0.00001 -0.00000 2.10194 A72 2.07174 0.00000 0.00000 -0.00000 -0.00000 2.07173 A73 2.07411 0.00000 -0.00000 0.00001 0.00001 2.07412 A74 2.13734 -0.00000 0.00000 -0.00001 -0.00001 2.13734 A75 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 A76 2.09257 -0.00000 0.00001 -0.00001 0.00000 2.09257 A77 2.12621 0.00000 -0.00001 0.00000 -0.00000 2.12621 A78 2.07805 0.00000 -0.00000 0.00000 0.00000 2.07805 A79 2.12719 -0.00000 -0.00001 0.00001 0.00000 2.12719 A80 2.07795 0.00000 0.00001 -0.00001 -0.00000 2.07795 A81 2.07980 -0.00000 0.00000 0.00000 0.00001 2.07980 A82 2.05327 -0.00000 -0.00001 0.00000 -0.00000 2.05326 A83 2.15009 0.00000 0.00000 -0.00000 -0.00000 2.15009 A84 3.13950 0.00000 0.00002 -0.00003 -0.00001 3.13950 A85 3.14453 0.00000 0.00003 -0.00011 -0.00008 3.14445 D1 -0.00088 0.00000 0.00002 -0.00003 -0.00001 -0.00089 D2 3.12333 0.00000 -0.00003 0.00023 0.00020 3.12353 D3 0.00786 -0.00000 0.00000 -0.00001 -0.00001 0.00785 D4 -3.11157 -0.00000 0.00001 0.00002 0.00002 -3.11155 D5 1.15828 -0.00000 -0.00003 0.00009 0.00006 1.15834 D6 -0.96100 0.00000 -0.00001 0.00010 0.00009 -0.96091 D7 -3.05786 0.00000 -0.00002 0.00009 0.00007 -3.05780 D8 0.00897 -0.00000 0.00002 -0.00003 -0.00000 0.00896 D9 3.07335 0.00000 -0.00001 -0.00008 -0.00009 3.07326 D10 -0.01112 -0.00000 -0.00003 0.00004 0.00001 -0.01110 D11 3.13155 0.00000 -0.00002 0.00003 0.00000 3.13155 D12 -3.06601 -0.00000 0.00001 0.00009 0.00010 -3.06591 D13 0.07666 -0.00000 0.00002 0.00007 0.00009 0.07675 D14 -1.59051 -0.00000 0.00002 0.00012 0.00014 -1.59037 D15 2.55320 -0.00000 0.00003 0.00012 0.00014 2.55335 D16 0.50265 0.00000 0.00001 0.00015 0.00017 0.50282 D17 1.45625 0.00000 -0.00002 0.00006 0.00004 1.45629 D18 -0.68322 -0.00000 -0.00002 0.00006 0.00004 -0.68318 D19 -2.73377 0.00000 -0.00003 0.00010 0.00007 -2.73371 D20 -0.00429 0.00000 -0.00000 0.00000 -0.00000 -0.00429 D21 3.13073 -0.00000 -0.00000 0.00003 0.00002 3.13076 D22 -0.00208 -0.00000 -0.00002 0.00002 0.00001 -0.00207 D23 -3.13699 0.00000 -0.00002 -0.00000 -0.00002 -3.13701 D24 0.00781 0.00000 0.00003 -0.00004 -0.00001 0.00780 D25 -3.13491 0.00000 0.00002 -0.00002 -0.00000 -3.13491 D26 -0.00636 -0.00000 -0.00004 0.00007 0.00003 -0.00633 D27 -3.13030 -0.00000 0.00002 -0.00020 -0.00018 -3.13048 D28 0.01278 -0.00000 0.00004 -0.00008 -0.00004 0.01274 D29 -3.13989 -0.00000 0.00002 0.00004 0.00006 -3.13982 D30 0.88829 -0.00000 0.00005 -0.00008 -0.00003 0.88826 D31 3.01118 -0.00000 0.00003 -0.00008 -0.00005 3.01112 D32 -1.15368 -0.00000 0.00004 -0.00006 -0.00002 -1.15370 D33 3.01985 0.00000 0.00002 -0.00004 -0.00001 3.01983 D34 -1.14045 0.00000 0.00001 -0.00004 -0.00004 -1.14049 D35 0.97788 -0.00000 0.00002 -0.00002 -0.00000 0.97787 D36 -1.16693 -0.00000 0.00004 -0.00008 -0.00004 -1.16697 D37 0.95596 -0.00000 0.00002 -0.00008 -0.00006 0.95590 D38 3.07429 -0.00000 0.00003 -0.00006 -0.00003 3.07426 D39 -1.01743 -0.00000 -0.00003 0.00018 0.00015 -1.01728 D40 1.10609 0.00000 -0.00002 0.00016 0.00013 1.10622 D41 -3.10976 -0.00000 -0.00003 0.00014 0.00011 -3.10965 D42 -3.13592 0.00000 -0.00002 0.00018 0.00017 -3.13576 D43 -1.01240 0.00000 -0.00001 0.00016 0.00015 -1.01225 D44 1.05493 -0.00000 -0.00002 0.00015 0.00013 1.05506 D45 1.04181 -0.00000 -0.00002 0.00017 0.00014 1.04195 D46 -3.11785 0.00000 -0.00002 0.00015 0.00013 -3.11773 D47 -1.05052 -0.00000 -0.00003 0.00013 0.00011 -1.05041 D48 -0.03146 -0.00000 -0.00010 0.00008 -0.00002 -0.03148 D49 -3.13954 -0.00000 -0.00006 0.00004 -0.00002 -3.13957 D50 2.04319 -0.00000 -0.00010 0.00008 -0.00002 2.04316 D51 -1.06490 0.00000 -0.00006 0.00004 -0.00002 -1.06492 D52 -2.12678 -0.00000 -0.00010 0.00008 -0.00002 -2.12680 D53 1.04832 -0.00000 -0.00006 0.00004 -0.00002 1.04830 D54 0.99091 0.00000 -0.00003 -0.00001 -0.00003 0.99087 D55 3.08910 0.00000 -0.00004 0.00001 -0.00002 3.08907 D56 -1.09656 0.00000 -0.00003 -0.00001 -0.00004 -1.09660 D57 -1.14297 0.00000 -0.00004 0.00009 0.00005 -1.14292 D58 0.95522 0.00000 -0.00005 0.00012 0.00006 0.95528 D59 3.05275 0.00000 -0.00005 0.00009 0.00005 3.05280 D60 3.06954 -0.00000 -0.00002 0.00001 -0.00001 3.06953 D61 -1.11545 -0.00000 -0.00003 0.00003 -0.00000 -1.11546 D62 0.98208 -0.00000 -0.00003 0.00001 -0.00002 0.98206 D63 2.39219 -0.00000 0.00007 -0.00103 -0.00095 2.39123 D64 -0.76857 -0.00000 0.00001 -0.00074 -0.00073 -0.76930 D65 -1.75109 -0.00000 0.00008 -0.00107 -0.00098 -1.75208 D66 1.37133 -0.00000 0.00002 -0.00078 -0.00076 1.37058 D67 0.32928 -0.00000 0.00007 -0.00099 -0.00092 0.32836 D68 -2.83148 -0.00000 0.00001 -0.00070 -0.00069 -2.83217 D69 -0.01316 0.00000 -0.00002 0.00005 0.00003 -0.01313 D70 3.14046 0.00000 -0.00000 -0.00008 -0.00008 3.14038 D71 3.10428 0.00000 -0.00003 0.00002 -0.00001 3.10427 D72 -0.02529 0.00000 -0.00000 -0.00011 -0.00012 -0.02541 D73 2.85367 -0.00000 -0.00014 -0.00053 -0.00067 2.85300 D74 -0.28888 -0.00000 -0.00015 -0.00043 -0.00057 -0.28946 D75 -0.30052 -0.00000 -0.00017 -0.00039 -0.00056 -0.30108 D76 2.84011 -0.00000 -0.00017 -0.00029 -0.00046 2.83965 D77 3.12811 -0.00000 -0.00001 0.00012 0.00011 3.12822 D78 -0.03433 -0.00000 -0.00001 0.00009 0.00008 -0.03425 D79 -0.01253 -0.00000 -0.00001 0.00002 0.00001 -0.01252 D80 3.10822 -0.00000 -0.00001 -0.00001 -0.00002 3.10820 D81 -3.13129 0.00000 0.00000 -0.00012 -0.00012 -3.13141 D82 0.00515 0.00000 0.00001 -0.00004 -0.00004 0.00511 D83 0.00936 0.00000 0.00000 -0.00002 -0.00002 0.00934 D84 -3.13739 0.00000 0.00000 0.00005 0.00006 -3.13733 D85 0.00666 0.00000 0.00001 0.00001 0.00001 0.00667 D86 3.13845 0.00000 -0.00000 -0.00005 -0.00005 3.13840 D87 -3.11429 -0.00000 0.00001 0.00004 0.00004 -3.11425 D88 0.01750 -0.00000 -0.00000 -0.00002 -0.00002 0.01748 D89 3.14112 0.00000 -0.00001 -0.00010 -0.00011 3.14101 D90 0.00251 0.00000 -0.00000 -0.00003 -0.00003 0.00248 D91 0.00926 0.00000 0.00000 -0.00005 -0.00004 0.00922 D92 -3.12936 0.00000 0.00001 0.00003 0.00003 -3.12932 D93 3.13895 -0.00000 0.00000 0.00009 0.00010 3.13905 D94 -0.00106 -0.00000 0.00001 0.00007 0.00008 -0.00098 D95 -0.00562 -0.00000 -0.00000 0.00002 0.00002 -0.00560 D96 3.13755 0.00000 0.00001 -0.00000 0.00000 3.13755 D97 -0.00039 0.00000 0.00000 0.00000 0.00001 -0.00038 D98 -3.13678 0.00000 0.00000 -0.00008 -0.00007 -3.13685 D99 3.13962 -0.00000 -0.00001 0.00003 0.00003 3.13964 D100 0.00323 -0.00000 -0.00001 -0.00005 -0.00006 0.00317 D101 -3.11103 -0.00000 0.00001 -0.00003 -0.00002 -3.11105 D102 0.01924 -0.00000 0.00002 -0.00005 -0.00002 0.01922 D103 -0.00132 -0.00000 -0.00002 0.00001 -0.00002 -0.00134 D104 3.12895 -0.00000 -0.00001 -0.00001 -0.00002 3.12893 D105 -0.02424 0.00000 0.00004 0.00002 0.00006 -0.02419 D106 3.10847 0.00000 -0.00001 0.00004 0.00003 3.10851 D107 -3.13342 0.00000 0.00008 -0.00002 0.00006 -3.13336 D108 -0.00070 0.00000 0.00003 0.00001 0.00003 -0.00067 D109 -3.14079 0.00000 -0.00000 -0.00003 -0.00003 -3.14082 D110 0.00246 -0.00000 0.00001 -0.00003 -0.00002 0.00244 D111 0.01220 0.00000 -0.00001 -0.00002 -0.00003 0.01217 D112 -3.12774 -0.00000 -0.00000 -0.00001 -0.00002 -3.12775 D113 -3.14142 0.00000 0.00001 0.00004 0.00006 -3.14136 D114 -0.00177 -0.00000 0.00001 0.00000 0.00001 -0.00176 D115 -0.00148 0.00000 0.00001 0.00004 0.00005 -0.00144 D116 3.13816 0.00000 -0.00000 0.00000 -0.00000 3.13816 D117 -0.00055 -0.00000 -0.00000 -0.00003 -0.00003 -0.00058 D118 3.14123 -0.00000 -0.00002 -0.00004 -0.00006 3.14117 D119 -3.14016 0.00000 0.00001 0.00001 0.00002 -3.14014 D120 0.00162 0.00000 -0.00001 -0.00000 -0.00001 0.00161 D121 3.13450 -0.00000 -0.00006 0.00003 -0.00003 3.13447 D122 0.00165 -0.00000 -0.00001 0.00000 -0.00001 0.00165 D123 -0.00727 0.00000 -0.00005 0.00004 -0.00000 -0.00728 D124 -3.14012 -0.00000 0.00000 0.00002 0.00002 -3.14010 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.005079 0.000006 NO RMS Displacement 0.000826 0.000004 NO Predicted change in Energy=-5.766781D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003438 7.877490 6.631315 2 9 0 -2.037155 10.798623 2.859700 3 9 0 2.342554 9.517482 -0.057220 4 8 0 1.068516 8.394218 4.422534 5 7 0 1.132057 11.116345 5.112736 6 7 0 2.111184 10.810064 5.992676 7 7 0 2.805747 12.410489 4.557067 8 7 0 -0.505609 7.375073 6.474835 9 7 0 3.789917 4.382240 12.017570 10 6 0 3.087527 11.612167 5.620238 11 6 0 1.571115 12.065211 4.263231 12 6 0 -0.112867 10.386923 5.120423 13 6 0 -0.073906 9.166363 4.164570 14 6 0 -1.363201 8.304732 4.346984 15 6 0 -1.346716 7.084712 3.418000 16 6 0 -1.492461 7.846395 5.774398 17 6 0 -2.215443 7.207339 8.006847 18 6 0 -0.890122 7.013186 7.750609 19 6 0 3.003234 4.831391 11.298450 20 6 0 0.112414 6.461066 8.677288 21 6 0 -0.128717 6.400502 10.053067 22 6 0 0.812891 5.865604 10.914054 23 6 0 2.024219 5.386081 10.408376 24 6 0 2.279532 5.451879 9.036831 25 6 0 1.329726 5.985440 8.182566 26 6 0 0.038842 9.658112 2.727425 27 6 0 1.155236 9.346563 1.957426 28 6 0 1.257432 9.832327 0.665287 29 6 0 0.283380 10.631353 0.093053 30 6 0 -0.835600 10.950548 0.851868 31 6 0 -0.934587 10.461563 2.140386 32 1 0 4.036736 11.628128 6.136165 33 1 0 0.961759 12.462522 3.464139 34 1 0 0.964574 8.014329 5.313024 35 1 0 -2.224886 8.930992 4.106013 36 1 0 -2.763242 6.976781 8.907561 37 1 0 -1.053778 6.792505 10.460870 38 1 0 0.621448 5.824070 11.980074 39 1 0 3.221172 5.082886 8.647022 40 1 0 1.523092 6.033729 7.118133 41 1 0 1.942287 8.735026 2.376450 42 1 0 0.407469 10.991301 -0.920798 43 1 0 -1.632918 11.571804 0.462166 44 1 0 -0.928456 11.056403 4.845502 45 1 0 -0.262090 10.050278 6.145773 46 1 0 -0.449009 6.493667 3.604201 47 1 0 -2.225230 6.458606 3.588464 48 1 0 -1.343992 7.398502 2.372614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867422 0.000000 3 F 8.718124 5.415864 0.000000 4 O 4.661173 4.227151 4.790938 0.000000 5 N 5.467960 3.901413 5.545278 2.808985 0.000000 6 N 5.930194 5.198498 6.190763 3.064117 1.351588 7 N 7.654881 5.378928 5.465865 4.377957 2.187421 8 N 2.552657 5.209177 7.441081 2.780012 4.305157 9 N 9.347631 12.609176 13.200990 9.010359 10.004455 10 C 7.215950 5.877481 6.097230 3.983227 2.080206 11 C 6.638626 4.073543 5.074675 3.708662 1.347137 12 C 4.115270 2.997207 5.795947 2.419419 1.442897 13 C 4.040814 2.867281 4.877097 1.402813 2.481087 14 C 2.844482 2.980892 5.882210 2.434536 3.836386 15 C 3.701164 3.818578 5.621942 2.925276 5.026979 16 C 1.737332 4.184233 7.176883 2.947245 4.244817 17 C 1.721083 6.278712 9.546793 5.004035 5.904402 18 C 2.542823 6.290167 8.813846 4.101170 5.280482 19 C 8.193960 11.498951 12.302324 7.982173 9.014710 20 C 3.987581 7.568314 9.518763 4.770131 5.951246 21 C 4.706793 8.644658 10.864651 6.091894 6.945185 22 C 6.078973 9.865600 11.663830 6.971303 7.831184 23 C 6.763922 10.137696 11.256043 6.767020 7.853387 24 C 6.291254 9.240044 9.961670 5.604967 6.985800 25 C 4.976198 7.926885 9.021930 4.473062 5.982400 26 C 5.259889 2.372346 3.616782 2.351819 3.001878 27 C 6.426350 3.621317 2.344725 2.644094 3.617823 28 C 7.587483 4.074737 1.341130 4.027500 4.630791 29 C 7.818938 3.614858 2.345951 4.936154 5.113970 30 C 6.895303 2.344825 3.602884 4.786453 4.696185 31 C 5.579069 1.358925 4.057143 3.673491 3.678943 32 H 7.992278 6.950932 6.758927 4.712222 3.121936 33 H 6.839320 3.482441 4.793727 4.181030 2.135196 34 H 4.183507 4.772994 5.744373 0.973701 3.112984 35 H 2.844847 2.253127 6.207897 3.351837 4.130173 36 H 2.459729 7.190987 10.625046 6.066875 6.834475 37 H 4.432139 8.648340 11.383795 6.597812 7.216371 38 H 6.779791 10.723598 12.708263 7.995120 8.685000 39 H 7.114679 9.685697 9.808233 5.783177 7.297822 40 H 4.911814 7.315314 8.018338 3.611759 5.477911 41 H 6.580231 4.508649 2.587508 2.250797 3.716775 42 H 8.852373 4.506159 2.581175 5.977710 6.078174 43 H 7.320156 2.551350 4.504928 5.751462 5.429580 44 H 4.195254 2.288902 6.091344 3.354703 2.078635 45 H 3.531535 3.809088 6.748716 2.735435 2.036495 46 H 4.195652 4.648562 5.508383 2.566056 5.113179 47 H 3.446415 4.404794 6.596392 3.910374 5.940481 48 H 4.595620 3.504076 4.897427 3.318707 5.240367 6 7 8 9 10 6 N 0.000000 7 N 2.259370 0.000000 8 N 4.345025 6.324423 0.000000 9 N 8.968524 11.003658 7.624337 0.000000 10 C 1.317318 1.359062 5.620847 9.679414 0.000000 11 C 2.204098 1.315246 5.585818 11.139161 2.084760 12 C 2.426164 3.595900 3.325645 9.942765 3.463171 13 C 3.289124 4.355549 2.955065 9.974296 4.253890 14 C 4.588719 5.855041 2.475375 10.038848 5.689401 15 C 5.697743 6.848673 3.183710 10.375016 6.708965 16 C 4.670892 6.386505 1.298704 8.881502 5.931365 17 C 5.979650 8.011623 2.301897 7.754446 7.295197 18 C 5.149217 7.279356 1.380729 6.857959 6.442887 19 C 8.043104 10.145342 6.484563 1.156608 8.844666 20 C 5.487806 7.721781 2.463364 5.385446 6.688101 21 C 6.399075 8.656617 3.727677 4.825801 7.560135 22 C 7.095999 9.339072 4.870689 3.504397 8.137656 23 C 6.994681 9.175560 5.082211 2.591311 7.925972 24 C 6.164850 8.292614 4.244940 3.508589 7.090495 25 C 5.355678 7.523572 2.866335 4.830119 6.427709 26 C 4.035277 4.310329 4.421738 11.323082 4.634779 27 C 4.397603 4.343957 5.201169 11.523564 4.720477 28 C 5.483242 4.918349 6.549600 12.844893 5.573923 29 C 6.178863 5.427253 7.207843 13.911913 6.274951 30 C 5.927156 5.396233 6.671631 13.755398 6.210154 31 C 4.923242 4.860942 5.338342 12.523493 5.441568 32 H 2.097039 2.149645 6.231859 9.335670 1.080478 33 H 3.231917 2.144175 6.090943 12.101678 3.144957 34 H 3.097220 4.825724 1.979871 8.131763 4.188764 35 H 5.088409 6.133320 3.314833 10.929855 6.140302 36 H 6.852053 8.914349 3.342709 7.703746 8.156273 37 H 6.791356 9.017348 4.065507 5.629750 7.988196 38 H 7.932741 10.161353 5.829539 3.481304 8.946011 39 H 6.409227 8.402028 4.884814 3.489265 7.197971 40 H 4.942254 6.990517 2.515683 5.645387 5.984155 41 H 4.172697 4.360009 4.963711 10.738328 4.484604 42 H 7.122613 6.145961 8.282886 14.917172 7.096009 43 H 6.721985 6.096995 7.418596 14.650063 6.992134 44 H 3.258236 3.982589 4.047927 10.874100 4.127615 45 H 2.496626 4.184042 2.706345 9.111719 3.733044 46 H 5.557939 6.819837 3.003435 9.654605 6.539919 47 H 6.596962 7.853269 3.482548 10.561397 7.675459 48 H 6.056554 6.863831 4.187081 11.334903 6.923900 11 12 13 14 15 11 C 0.000000 12 C 2.527296 0.000000 13 C 3.334538 1.550786 0.000000 14 C 4.770579 2.548933 1.561398 0.000000 15 C 5.833826 3.914745 2.551605 1.533536 0.000000 16 C 5.428401 2.963992 2.519159 1.504757 2.480729 17 C 7.207746 4.781425 4.815293 3.914739 4.671963 18 C 6.613807 4.347884 4.261696 3.671043 4.357189 19 C 10.191831 8.873670 8.896798 8.913626 9.279063 20 C 7.281357 5.302301 5.264786 4.932351 5.493461 21 C 8.276506 6.342142 6.505949 6.140800 6.780544 22 C 9.123786 7.407125 7.565511 7.335607 7.895629 23 C 9.087293 7.585380 7.594588 7.532172 7.944426 24 C 8.186897 6.739175 6.563154 6.588091 6.883828 25 C 7.237615 5.552553 5.313449 5.229021 5.574301 26 C 3.240476 2.506117 1.523127 2.533837 3.003173 27 C 3.588974 3.563002 2.532735 3.624627 3.675460 28 C 4.246101 4.693990 3.802757 4.770342 4.680642 29 C 4.593973 5.048882 4.341786 5.120578 5.127490 30 C 4.321127 4.365842 3.838943 4.415262 4.668079 31 C 3.654682 3.092154 2.552575 3.115237 3.633906 32 H 3.127014 4.448767 5.181202 6.588281 7.550670 33 H 1.080609 2.864648 3.525318 4.844798 5.852523 34 H 4.228428 2.612886 1.929915 2.536948 3.130075 35 H 4.925207 2.758512 2.164611 1.092140 2.157150 36 H 8.139322 5.744211 5.875607 4.952013 5.670403 37 H 8.549984 6.505807 6.799907 6.305726 7.055013 38 H 9.970124 8.271254 8.528572 8.267804 8.875359 39 H 8.407923 7.189264 6.901065 7.063079 7.226035 40 H 6.673196 5.061373 4.592095 4.600805 4.799099 41 H 3.845496 3.805497 2.729188 3.872262 3.824384 42 H 5.420471 6.093634 5.424306 6.172718 6.096209 43 H 4.995735 5.041216 4.682357 5.083141 5.380787 44 H 2.757642 1.090400 2.183156 2.830055 4.241112 45 H 3.311278 1.089468 2.177586 2.737703 4.172738 46 H 5.962996 4.191582 2.756451 2.160424 1.090818 47 H 6.804525 4.715999 3.506001 2.174081 1.092178 48 H 5.818114 4.242261 2.819496 2.172500 1.091468 16 17 18 19 20 16 C 0.000000 17 C 2.432061 0.000000 18 C 2.227657 1.363756 0.000000 19 C 7.734123 6.611684 5.701370 0.000000 20 C 3.594653 2.534824 1.472634 4.228849 0.000000 21 C 4.717775 3.031901 2.501286 3.717823 1.398062 22 C 5.971117 4.407144 3.771549 2.452541 2.418339 23 C 6.316164 5.201832 4.266682 1.434707 2.794147 24 C 5.532188 4.934299 3.760154 2.454317 2.417464 25 C 4.150562 3.753949 2.484064 3.720375 1.397433 26 C 3.861509 6.241825 5.752476 10.273622 6.754805 27 C 4.881606 7.247982 6.571841 10.538339 7.387159 28 C 6.132607 8.535217 7.922205 11.879451 8.767476 29 C 6.571704 8.977534 8.550228 12.907288 9.545136 30 C 5.856495 8.192027 7.943451 12.700858 9.071460 31 C 4.511804 6.829783 6.585429 11.448817 7.735069 32 H 6.708532 7.882422 6.941040 8.597264 6.968224 33 H 5.715691 7.638570 7.176248 11.125565 7.994735 34 H 2.505612 4.245047 3.222422 7.079022 3.802246 35 H 2.120450 4.264689 4.329279 9.791380 5.697374 36 H 3.491106 1.079132 2.201918 6.600856 2.930595 37 H 4.823499 2.746594 2.724151 4.583324 2.156622 38 H 6.860672 5.074241 4.646205 2.668881 3.401951 39 H 6.173109 5.871959 4.629508 2.672231 3.400687 40 H 3.766290 4.017936 2.680104 4.594724 2.145598 41 H 4.912557 7.163932 6.314179 9.796227 6.944055 42 H 7.637135 10.044943 9.628210 13.928119 10.617596 43 H 6.489855 8.735566 8.628682 13.577633 9.831280 44 H 3.388968 5.144485 4.978826 9.790275 6.073147 45 H 2.551242 3.919373 3.491969 8.028026 4.408091 46 H 2.761960 4.797177 4.202045 8.595500 5.104163 47 H 2.690951 4.481383 4.406078 9.456666 5.600064 48 H 3.434354 5.704432 5.410849 10.254705 6.538258 21 22 23 24 25 21 C 0.000000 22 C 1.383489 0.000000 23 C 2.406331 1.397486 0.000000 24 C 2.780699 2.417886 1.396657 0.000000 25 C 2.407926 2.782536 2.407443 1.384409 0.000000 26 C 8.019047 9.055560 9.010493 7.907066 6.701751 27 C 8.710178 9.615376 9.373318 8.157853 7.076719 28 C 10.091048 10.998625 10.737079 9.503461 8.444718 29 C 10.829210 11.835827 11.702533 10.526288 9.387202 30 C 10.289055 11.393935 11.422289 10.340842 9.114826 31 C 8.930406 10.057523 10.142717 9.109800 7.853072 32 H 7.747334 8.150342 7.827206 7.046111 6.584496 33 H 9.019489 9.952021 9.971322 9.052101 8.021941 34 H 5.125205 6.000963 5.830364 4.707654 3.533270 35 H 6.794465 8.060652 8.386958 7.530404 6.158719 36 H 2.930018 4.248466 5.263322 5.269878 4.273261 37 H 1.084300 2.132833 3.384501 3.864728 3.394571 38 H 2.146714 1.083870 2.151705 3.398595 3.866363 39 H 3.864561 3.398809 2.151045 1.083878 2.146600 40 H 3.387747 3.865445 3.390616 2.142931 1.082931 41 H 8.286707 9.077434 8.702528 7.433268 6.453406 42 H 11.907503 12.903521 12.742941 11.547476 10.429786 43 H 10.999562 12.156672 12.270490 11.237688 9.979444 44 H 7.031054 8.173372 8.474456 7.698644 6.476885 45 H 5.348420 6.434562 6.719504 5.996944 4.817189 46 H 6.457487 7.444516 7.323961 6.167960 4.937978 47 H 6.796310 7.952741 8.106745 7.140804 5.828153 48 H 7.839786 8.941930 8.942491 7.831414 6.549889 26 27 28 29 30 26 C 0.000000 27 C 1.391509 0.000000 28 C 2.401610 1.384210 0.000000 29 C 2.819027 2.426254 1.383717 0.000000 30 C 2.439826 2.785400 2.380339 1.389173 0.000000 31 C 1.392018 2.375723 2.716028 2.388272 1.381732 32 H 5.611028 5.565109 6.393742 7.183345 7.219596 33 H 3.042900 3.466528 3.852133 3.895844 3.512909 34 H 3.200676 3.615416 4.999235 5.878855 5.635949 35 H 2.748394 4.026704 4.977705 5.028566 4.074086 36 H 7.296251 8.323143 9.604949 10.016654 9.186991 37 H 8.319356 9.149399 10.513594 11.136264 10.472337 38 H 10.032488 10.637027 12.020608 12.826750 12.338587 39 H 8.130285 8.197421 9.493237 10.610678 10.566516 40 H 5.883661 6.143540 7.492606 8.486859 8.306901 41 H 2.144382 1.081206 2.145034 3.400283 3.866463 42 H 3.901642 3.398308 2.140403 1.082984 2.165462 43 H 3.404174 3.867985 3.379521 2.166308 1.083302 44 H 2.716088 3.950482 4.873466 4.922904 3.996116 45 H 3.453905 4.477307 5.691413 6.104966 5.400447 46 H 3.319705 3.663943 4.764012 5.475856 5.252482 47 H 4.013009 4.735834 5.661793 5.993567 5.440365 48 H 2.672818 3.195851 3.950428 4.277390 3.897199 31 32 33 34 35 31 C 0.000000 32 H 6.483917 0.000000 33 H 3.058151 4.158295 0.000000 34 H 4.434118 4.814071 4.817136 0.000000 35 H 2.805567 7.113647 4.799834 3.531261 0.000000 36 H 7.828304 8.692259 8.579034 5.281459 5.211874 37 H 9.094320 8.246191 9.228527 5.662766 6.806528 38 H 10.988496 8.916420 10.803055 7.025989 8.930589 39 H 9.409400 7.057601 9.296571 4.980073 8.067727 40 H 7.100977 6.211277 7.415938 2.737359 5.613763 41 H 3.363490 5.185770 4.004838 3.177861 4.516096 42 H 3.384166 7.961021 4.658262 6.930604 6.036803 43 H 2.129959 8.021372 4.066641 6.552360 4.538936 44 H 2.769752 5.161958 2.730979 3.613358 2.597103 45 H 4.082222 4.579259 3.808922 2.518584 3.044009 46 H 4.257081 7.272925 6.134909 2.688998 3.057141 47 H 4.448186 8.510403 6.798482 3.945786 2.525975 48 H 3.099014 7.810652 5.670292 3.788764 2.475717 36 37 38 39 40 36 H 0.000000 37 H 2.317109 0.000000 38 H 4.714362 2.460128 0.000000 39 H 6.282351 4.948539 4.291521 0.000000 40 H 4.739626 4.288343 4.949281 2.474889 0.000000 41 H 8.239469 8.837853 10.121654 7.368429 5.473235 42 H 11.080000 12.219144 13.898869 11.591784 9.510339 43 H 9.680732 11.097351 13.068314 11.517817 9.215887 44 H 6.042356 7.051871 8.982295 8.206940 6.033422 45 H 4.830074 5.464423 7.258136 6.562343 4.501669 46 H 5.806437 6.889772 8.470507 6.394574 4.055669 47 H 5.371289 6.979523 8.883992 7.559424 5.166140 48 H 6.700571 8.116116 9.932023 8.097591 5.709879 41 42 43 44 45 41 H 0.000000 42 H 4.279986 0.000000 43 H 4.949129 2.532340 0.000000 44 H 4.441416 5.919388 4.469401 0.000000 45 H 4.560369 7.160325 6.041325 1.773988 0.000000 46 H 3.499909 6.437226 6.087816 4.752816 4.375387 47 H 4.900946 6.914468 6.022406 4.939787 4.826370 48 H 3.547667 5.179033 4.598885 4.434871 4.736999 46 47 48 46 H 0.000000 47 H 1.776637 0.000000 48 H 1.771024 1.771518 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338087 0.0735378 0.0655865 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1449940426 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.1038876790 Hartrees. 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-44707.chk" B after Tr= 0.000075 0.000350 -0.000345 Rot= 1.000000 -0.000011 0.000003 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827037 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002817 -0.000003318 0.000003729 2 9 0.000000108 -0.000002766 0.000000355 3 9 -0.000003132 0.000000352 0.000000364 4 8 0.000001152 0.000001499 0.000000156 5 7 -0.000011943 0.000000615 -0.000014238 6 7 0.000000412 -0.000000066 -0.000000749 7 7 0.000003381 0.000008816 -0.000003611 8 7 0.000006295 -0.000006864 0.000007702 9 7 -0.000002192 -0.000001574 -0.000001162 10 6 -0.000003007 -0.000005204 0.000002963 11 6 0.000000492 -0.000010489 0.000008422 12 6 0.000007212 0.000006593 0.000005724 13 6 0.000001914 -0.000001061 -0.000009371 14 6 0.000008809 0.000002019 0.000001019 15 6 -0.000004960 0.000004377 0.000001089 16 6 -0.000006793 0.000004039 -0.000010666 17 6 0.000008604 -0.000002033 -0.000007256 18 6 -0.000004880 0.000003459 0.000013675 19 6 0.000003109 0.000000675 -0.000000348 20 6 -0.000002140 0.000002714 0.000003669 21 6 -0.000001679 -0.000003329 -0.000002196 22 6 0.000000794 0.000001574 -0.000003317 23 6 -0.000003427 0.000001764 0.000001325 24 6 0.000002377 -0.000003196 0.000005690 25 6 -0.000003032 0.000005776 -0.000002562 26 6 -0.000003706 -0.000003961 0.000007009 27 6 0.000005389 -0.000001981 -0.000002728 28 6 0.000000097 -0.000000254 0.000001329 29 6 0.000002597 0.000002220 0.000000297 30 6 0.000002324 0.000001318 -0.000004780 31 6 -0.000002252 0.000001997 0.000001862 32 1 -0.000000411 0.000002269 0.000000079 33 1 0.000000993 0.000000485 -0.000000087 34 1 0.000005120 -0.000009191 0.000005903 35 1 -0.000002404 0.000001271 -0.000000579 36 1 0.000001975 -0.000001875 0.000000904 37 1 -0.000001878 0.000001394 -0.000002976 38 1 -0.000000275 -0.000001067 -0.000001841 39 1 0.000001191 0.000000034 -0.000000285 40 1 -0.000000593 -0.000000691 -0.000003276 41 1 -0.000002974 0.000002371 -0.000001620 42 1 0.000000201 -0.000000240 0.000000277 43 1 -0.000000745 -0.000000531 -0.000001147 44 1 -0.000002825 0.000006207 0.000000243 45 1 -0.000001552 -0.000002841 0.000004300 46 1 0.000002032 -0.000001431 0.000000965 47 1 0.000002017 0.000000046 -0.000001160 48 1 0.000001023 0.000000078 -0.000003093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014238 RMS 0.000004114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015021 RMS 0.000002924 Search for a local minimum. Step number 154 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 DE= 1.35D-08 DEPred=-5.77D-10 R=-2.34D+01 Trust test=-2.34D+01 RLast= 2.48D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00002 0.00012 0.00143 0.00258 Eigenvalues --- 0.00310 0.00456 0.00607 0.00741 0.01182 Eigenvalues --- 0.01279 0.01366 0.01416 0.01504 0.01702 Eigenvalues --- 0.01826 0.01903 0.01952 0.02075 0.02110 Eigenvalues --- 0.02136 0.02179 0.02199 0.02219 0.02228 Eigenvalues --- 0.02246 0.02329 0.02365 0.02387 0.02492 Eigenvalues --- 0.02626 0.02832 0.03311 0.03486 0.03768 Eigenvalues --- 0.04212 0.04365 0.04448 0.04656 0.04986 Eigenvalues --- 0.05366 0.05522 0.05623 0.05819 0.06525 Eigenvalues --- 0.06900 0.07474 0.08138 0.08530 0.09704 Eigenvalues --- 0.11300 0.12663 0.13281 0.13549 0.14129 Eigenvalues --- 0.14324 0.14677 0.14943 0.15230 0.15715 Eigenvalues --- 0.15783 0.15842 0.15884 0.16044 0.16615 Eigenvalues --- 0.16924 0.17411 0.17607 0.17991 0.18338 Eigenvalues --- 0.20565 0.20753 0.21311 0.21832 0.22246 Eigenvalues --- 0.22399 0.22676 0.23148 0.23353 0.23913 Eigenvalues --- 0.24215 0.24416 0.24958 0.25436 0.25709 Eigenvalues --- 0.25992 0.27744 0.28321 0.29060 0.30147 Eigenvalues --- 0.30776 0.31157 0.32617 0.33148 0.33560 Eigenvalues --- 0.34136 0.34204 0.34554 0.34953 0.35206 Eigenvalues --- 0.35494 0.35565 0.35604 0.35641 0.35730 Eigenvalues --- 0.35924 0.36271 0.36538 0.36643 0.37393 Eigenvalues --- 0.37481 0.38658 0.39322 0.39463 0.39753 Eigenvalues --- 0.41206 0.41634 0.42955 0.43262 0.44295 Eigenvalues --- 0.44796 0.45865 0.47004 0.47114 0.47481 Eigenvalues --- 0.47867 0.48186 0.49156 0.49873 0.51319 Eigenvalues --- 0.52453 0.54303 0.54769 0.56589 0.58240 Eigenvalues --- 0.62196 0.64088 1.22735 Eigenvalue 1 is 5.59D-10 Eigenvector: D73 D59 D57 D56 D54 1 -0.25808 0.24785 0.24275 0.23831 0.23320 D58 D55 D62 D75 D60 1 0.23148 0.22193 0.21614 -0.21287 0.21104 Eigenvalue 2 is 1.83D-05 Eigenvector: D63 D65 D35 D64 D67 1 0.22379 0.21696 -0.19227 0.19166 0.18968 D34 D66 D38 D33 D32 1 -0.18785 0.18483 -0.18265 -0.18025 -0.17839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-2.64624291D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. 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=T Rises=F RFO-DIIS coefs: 0.04157 0.43392 0.37576 0.14876 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00075635 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28308 0.00000 0.00004 0.00001 0.00005 3.28313 R2 3.25238 -0.00000 -0.00001 -0.00000 -0.00002 3.25236 R3 2.56800 -0.00000 0.00000 0.00000 0.00000 2.56800 R4 2.53437 -0.00000 -0.00001 0.00000 -0.00001 2.53436 R5 2.65093 0.00001 0.00003 -0.00001 0.00002 2.65095 R6 1.84003 0.00001 0.00002 0.00000 0.00002 1.84005 R7 2.55413 0.00000 0.00002 0.00000 0.00002 2.55415 R8 2.54572 -0.00001 -0.00002 0.00000 -0.00002 2.54570 R9 2.72668 -0.00001 -0.00002 -0.00000 -0.00002 2.72666 R10 2.48937 -0.00000 -0.00000 -0.00001 -0.00001 2.48936 R11 2.56826 0.00000 0.00001 -0.00001 0.00001 2.56826 R12 2.48546 0.00000 0.00000 0.00001 0.00001 2.48546 R13 2.45420 0.00001 0.00001 -0.00000 0.00001 2.45421 R14 2.60920 0.00000 0.00000 0.00001 0.00001 2.60921 R15 2.18567 -0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 -0.00000 0.00000 -0.00001 -0.00001 2.04180 R17 2.04206 -0.00000 -0.00000 0.00001 0.00000 2.04206 R18 2.93056 0.00001 0.00003 -0.00001 0.00002 2.93058 R19 2.06056 0.00001 0.00002 0.00002 0.00003 2.06059 R20 2.05880 0.00001 0.00001 0.00001 0.00002 2.05881 R21 2.95061 -0.00000 -0.00005 0.00000 -0.00004 2.95057 R22 2.87829 -0.00000 -0.00000 -0.00002 -0.00002 2.87827 R23 2.89796 -0.00000 0.00001 0.00001 0.00002 2.89798 R24 2.84358 0.00000 0.00001 -0.00001 -0.00000 2.84358 R25 2.06384 0.00000 0.00001 -0.00001 0.00000 2.06385 R26 2.06135 0.00000 0.00001 0.00000 0.00001 2.06136 R27 2.06392 -0.00000 -0.00000 -0.00001 -0.00001 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00001 2.06258 R29 2.57712 -0.00001 -0.00003 -0.00000 -0.00003 2.57709 R30 2.03926 0.00000 -0.00000 -0.00000 -0.00000 2.03926 R31 2.78287 -0.00001 -0.00003 -0.00000 -0.00003 2.78284 R32 2.71120 0.00000 0.00001 0.00000 0.00001 2.71121 R33 2.64195 -0.00001 -0.00001 -0.00000 -0.00001 2.64194 R34 2.64077 -0.00000 -0.00001 0.00001 -0.00000 2.64076 R35 2.61442 -0.00000 -0.00001 0.00001 -0.00000 2.61441 R36 2.04903 0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64087 -0.00000 -0.00000 0.00002 0.00001 2.64088 R38 2.04822 -0.00000 -0.00001 0.00000 -0.00000 2.04822 R39 2.63930 -0.00000 -0.00001 0.00001 0.00000 2.63930 R40 2.61615 0.00000 0.00001 0.00001 0.00002 2.61617 R41 2.04823 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 0.00000 0.00000 -0.00000 0.00000 2.04644 R43 2.62957 0.00000 0.00001 0.00000 0.00001 2.62958 R44 2.63053 0.00000 0.00001 -0.00002 -0.00000 2.63053 R45 2.61578 -0.00000 -0.00001 0.00001 -0.00000 2.61578 R46 2.04318 -0.00000 -0.00001 0.00000 -0.00001 2.04317 R47 2.61485 -0.00000 -0.00001 -0.00000 -0.00001 2.61484 R48 2.62516 -0.00000 -0.00001 -0.00000 -0.00001 2.62515 R49 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61109 0.00001 0.00002 -0.00001 0.00001 2.61110 R51 2.04714 0.00000 0.00001 -0.00001 -0.00000 2.04714 A1 1.55984 0.00000 -0.00001 -0.00000 -0.00001 1.55983 A2 1.87129 0.00002 0.00002 -0.00003 -0.00001 1.87128 A3 1.91140 -0.00000 -0.00002 0.00001 -0.00001 1.91139 A4 2.10250 -0.00000 -0.00003 0.00001 -0.00002 2.10249 A5 2.26612 0.00001 0.00005 -0.00002 0.00004 2.26615 A6 1.78736 0.00000 0.00001 -0.00001 -0.00000 1.78736 A7 1.78768 -0.00000 -0.00002 0.00001 -0.00002 1.78767 A8 1.96259 -0.00000 0.00001 -0.00001 0.00000 1.96259 A9 2.00995 0.00000 0.00000 0.00001 0.00001 2.00995 A10 2.12364 0.00000 0.00001 -0.00000 0.00001 2.12365 A11 2.14958 -0.00000 -0.00002 -0.00000 -0.00002 2.14956 A12 1.92833 0.00001 0.00003 -0.00001 0.00002 1.92835 A13 2.14302 -0.00000 0.00000 -0.00000 -0.00000 2.14302 A14 2.21183 -0.00000 -0.00003 0.00002 -0.00002 2.21181 A15 1.95295 -0.00001 -0.00002 -0.00002 -0.00004 1.95291 A16 1.91094 -0.00000 -0.00002 -0.00000 -0.00002 1.91092 A17 1.85396 0.00000 0.00002 0.00003 0.00005 1.85401 A18 1.92477 0.00000 0.00002 0.00002 0.00004 1.92481 A19 1.91807 0.00000 -0.00002 -0.00002 -0.00004 1.91802 A20 1.90134 -0.00000 0.00002 -0.00001 0.00001 1.90136 A21 1.91807 0.00000 0.00000 -0.00001 -0.00000 1.91806 A22 1.92541 0.00000 0.00000 0.00000 0.00000 1.92542 A23 1.86600 0.00000 0.00002 -0.00001 0.00001 1.86601 A24 1.91939 0.00000 0.00001 0.00002 0.00003 1.91941 A25 1.90639 -0.00000 -0.00002 -0.00001 -0.00003 1.90636 A26 1.92785 -0.00001 -0.00002 0.00001 -0.00001 1.92784 A27 1.93839 -0.00001 0.00000 -0.00001 -0.00001 1.93838 A28 1.92819 0.00001 0.00010 -0.00002 0.00008 1.92827 A29 1.88523 0.00000 -0.00000 0.00002 0.00001 1.88525 A30 1.91054 0.00000 -0.00004 0.00002 -0.00002 1.91052 A31 1.90818 0.00000 -0.00002 -0.00000 -0.00002 1.90815 A32 1.89250 -0.00000 -0.00004 -0.00001 -0.00005 1.89246 A33 1.91400 -0.00000 -0.00002 0.00001 -0.00001 1.91399 A34 1.93143 0.00000 0.00001 0.00001 0.00002 1.93145 A35 1.92998 0.00000 0.00002 -0.00000 0.00002 1.93000 A36 1.90150 -0.00000 -0.00001 0.00000 -0.00001 1.90149 A37 1.89358 -0.00000 -0.00001 -0.00001 -0.00002 1.89357 A38 1.89263 -0.00000 -0.00000 -0.00000 -0.00001 1.89262 A39 1.98378 -0.00001 -0.00002 0.00001 -0.00002 1.98377 A40 2.13784 0.00000 -0.00005 0.00001 -0.00003 2.13781 A41 2.16142 0.00001 0.00007 -0.00002 0.00005 2.16147 A42 1.92859 0.00000 0.00002 0.00000 0.00003 1.92862 A43 2.11514 0.00000 0.00000 -0.00000 0.00000 2.11514 A44 2.23920 -0.00000 -0.00003 0.00000 -0.00003 2.23917 A45 1.98989 0.00000 -0.00001 0.00001 -0.00001 1.98988 A46 2.08302 -0.00000 0.00000 0.00001 0.00001 2.08302 A47 2.21022 -0.00000 0.00001 -0.00001 -0.00000 2.21022 A48 2.11538 -0.00000 -0.00001 -0.00001 -0.00002 2.11536 A49 2.09193 -0.00000 -0.00000 0.00001 0.00001 2.09194 A50 2.07588 0.00000 0.00001 0.00000 0.00001 2.07589 A51 2.10804 -0.00000 -0.00000 0.00000 -0.00000 2.10804 A52 2.09623 -0.00000 -0.00001 -0.00000 -0.00001 2.09622 A53 2.07873 0.00000 0.00002 0.00000 0.00002 2.07875 A54 2.09142 0.00000 0.00000 0.00000 0.00000 2.09142 A55 2.10213 -0.00000 0.00000 0.00000 0.00000 2.10213 A56 2.08960 -0.00000 -0.00000 -0.00000 -0.00001 2.08959 A57 2.09400 0.00000 0.00002 0.00001 0.00003 2.09403 A58 2.09752 -0.00000 -0.00002 -0.00000 -0.00003 2.09749 A59 2.09166 0.00000 0.00000 -0.00000 -0.00000 2.09166 A60 2.09290 -0.00000 -0.00000 -0.00000 -0.00000 2.09290 A61 2.08973 0.00000 0.00000 -0.00000 0.00000 2.08973 A62 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A63 2.10641 -0.00000 -0.00001 0.00000 -0.00001 2.10640 A64 2.08098 0.00000 0.00001 0.00000 0.00001 2.08099 A65 2.09578 0.00000 -0.00000 -0.00000 -0.00001 2.09578 A66 2.10508 0.00000 0.00001 -0.00001 -0.00000 2.10508 A67 2.13234 -0.00000 -0.00000 0.00001 0.00001 2.13235 A68 2.04531 -0.00000 -0.00001 0.00000 -0.00001 2.04530 A69 2.09118 0.00000 0.00000 -0.00000 -0.00000 2.09118 A70 2.09001 -0.00000 -0.00001 0.00001 0.00000 2.09002 A71 2.10194 -0.00000 0.00001 -0.00001 -0.00000 2.10194 A72 2.07173 0.00000 0.00000 0.00000 0.00000 2.07174 A73 2.07412 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0.00000 0.00001 -0.00037 D98 -3.13685 0.00000 0.00008 0.00001 0.00009 -3.13676 D99 3.13964 -0.00000 -0.00002 0.00001 -0.00001 3.13963 D100 0.00317 0.00000 0.00005 0.00002 0.00006 0.00324 D101 -3.11105 0.00000 0.00003 0.00000 0.00003 -3.11102 D102 0.01922 0.00000 0.00004 0.00003 0.00007 0.01929 D103 -0.00134 0.00000 0.00001 -0.00003 -0.00002 -0.00136 D104 3.12893 0.00000 0.00001 0.00000 0.00001 3.12894 D105 -0.02419 -0.00000 -0.00003 -0.00008 -0.00011 -0.02429 D106 3.10851 -0.00000 -0.00005 -0.00001 -0.00006 3.10845 D107 -3.13336 -0.00000 -0.00000 -0.00005 -0.00005 -3.13341 D108 -0.00067 -0.00000 -0.00002 0.00002 0.00000 -0.00066 D109 -3.14082 0.00000 0.00002 0.00003 0.00005 -3.14077 D110 0.00244 0.00000 0.00003 0.00001 0.00004 0.00247 D111 0.01217 0.00000 0.00002 -0.00001 0.00001 0.01219 D112 -3.12775 0.00000 0.00002 -0.00002 0.00000 -3.12775 D113 -3.14136 -0.00000 -0.00005 0.00000 -0.00004 -3.14140 D114 -0.00176 -0.00000 0.00001 -0.00001 -0.00000 -0.00176 D115 -0.00144 -0.00000 -0.00005 0.00002 -0.00003 -0.00147 D116 3.13816 0.00000 0.00000 0.00001 0.00001 3.13817 D117 -0.00058 0.00000 0.00004 -0.00003 0.00001 -0.00057 D118 3.14117 0.00000 0.00006 0.00001 0.00007 3.14123 D119 -3.14014 -0.00000 -0.00002 -0.00001 -0.00003 -3.14017 D120 0.00161 0.00000 0.00000 0.00002 0.00002 0.00163 D121 3.13447 0.00000 -0.00002 0.00007 0.00005 3.13452 D122 0.00165 0.00000 -0.00000 0.00001 0.00000 0.00165 D123 -0.00728 0.00000 -0.00004 0.00004 0.00000 -0.00728 D124 -3.14010 -0.00000 -0.00002 -0.00003 -0.00005 -3.14015 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.004499 0.000006 NO RMS Displacement 0.000756 0.000004 NO Predicted change in Energy=-1.315112D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003639 7.876724 6.631163 2 9 0 -2.037099 10.798771 2.859960 3 9 0 2.342182 9.517311 -0.057446 4 8 0 1.068492 8.394004 4.422407 5 7 0 1.132503 11.116188 5.112416 6 7 0 2.111735 10.809947 5.992269 7 7 0 2.806208 12.410172 4.556389 8 7 0 -0.505550 7.375412 6.475056 9 7 0 3.789673 4.382271 12.017914 10 6 0 3.088076 11.611934 5.619603 11 6 0 1.571506 12.064944 4.262774 12 6 0 -0.112492 10.386909 5.120445 13 6 0 -0.073855 9.166329 4.164589 14 6 0 -1.363240 8.304902 4.347129 15 6 0 -1.347087 7.084955 3.418025 16 6 0 -1.492470 7.846438 5.774505 17 6 0 -2.215583 7.206714 8.006718 18 6 0 -0.890143 7.013187 7.750716 19 6 0 3.003092 4.831537 11.298751 20 6 0 0.112411 6.461251 8.677459 21 6 0 -0.129339 6.399507 10.053069 22 6 0 0.812235 5.864640 10.914113 23 6 0 2.024140 5.386322 10.408661 24 6 0 2.280070 5.453320 9.037288 25 6 0 1.330288 5.986846 8.182959 26 6 0 0.038780 9.658088 2.727451 27 6 0 1.155073 9.346463 1.957329 28 6 0 1.257193 9.832275 0.665201 29 6 0 0.283192 10.631456 0.093105 30 6 0 -0.835678 10.950733 0.852039 31 6 0 -0.934606 10.461683 2.140542 32 1 0 4.037352 11.627912 6.135401 33 1 0 0.962084 12.462189 3.463697 34 1 0 0.964595 8.014120 5.312916 35 1 0 -2.224871 8.931303 4.106325 36 1 0 -2.763431 6.975776 8.907304 37 1 0 -1.054895 6.790523 10.460694 38 1 0 0.620290 5.822129 11.980003 39 1 0 3.222153 5.085267 8.647657 40 1 0 1.524103 6.035991 7.118646 41 1 0 1.942088 8.734807 2.376231 42 1 0 0.407228 10.991418 -0.920745 43 1 0 -1.632985 11.572062 0.462431 44 1 0 -0.928079 11.056503 4.845724 45 1 0 -0.261510 10.050241 6.145828 46 1 0 -0.449445 6.493744 3.604061 47 1 0 -2.225670 6.458970 3.588538 48 1 0 -1.344436 7.398821 2.372657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867703 0.000000 3 F 8.718189 5.415856 0.000000 4 O 4.661377 4.227155 4.790948 0.000000 5 N 5.468857 3.901371 5.545016 2.809003 0.000000 6 N 5.931191 5.198491 6.190563 3.064246 1.351599 7 N 7.655793 5.378858 5.465477 4.378038 2.187430 8 N 2.552671 5.209026 7.441162 2.780019 4.305045 9 N 9.347587 12.609158 13.201446 9.010580 10.004603 10 C 7.216928 5.877439 6.096941 3.983350 2.080209 11 C 6.639458 4.073464 5.074315 3.708680 1.347128 12 C 4.116070 2.997255 5.795876 2.419432 1.442888 13 C 4.041127 2.867273 4.877089 1.402823 2.481053 14 C 2.844478 2.980795 5.882208 2.434528 3.836369 15 C 3.700718 3.818374 5.621918 2.925305 5.026944 16 C 1.737358 4.184192 7.176909 2.947290 4.245010 17 C 1.721074 6.278841 9.546875 5.004208 5.905138 18 C 2.542825 6.290123 8.813964 4.101286 5.280752 19 C 8.193922 11.498896 12.302703 7.982353 9.014804 20 C 3.987563 7.568208 9.518926 4.770230 5.951350 21 C 4.706720 8.644876 10.865156 6.092386 6.946177 22 C 6.078901 9.865786 11.664384 6.971772 7.832051 23 C 6.763886 10.137611 11.256359 6.767175 7.853445 24 C 6.291256 9.239653 9.961630 5.604701 6.984956 25 C 4.976206 7.926426 9.021773 4.472661 5.981430 26 C 5.260089 2.372338 3.616785 2.351827 3.001723 27 C 6.426488 3.621313 2.344725 2.644104 3.617597 28 C 7.587593 4.074732 1.341127 4.027509 4.630518 29 C 7.819079 3.614862 2.345937 4.936166 5.113685 30 C 6.895495 2.344835 3.602868 4.786465 4.695947 31 C 5.579300 1.358926 4.057133 3.673501 3.678771 32 H 7.993294 6.950896 6.758668 4.712393 3.121940 33 H 6.840051 3.482322 4.793269 4.180979 2.135190 34 H 4.183722 4.772991 5.744399 0.973711 3.113073 35 H 2.844894 2.253025 6.207928 3.351841 4.130121 36 H 2.459721 7.191191 10.625132 6.067068 6.835386 37 H 4.432014 8.648811 11.384497 6.598548 7.218045 38 H 6.779699 10.723986 12.709031 7.995792 8.686379 39 H 7.114701 9.685107 9.807965 5.782623 7.296340 40 H 4.911861 7.314550 8.017802 3.610750 5.476013 41 H 6.580347 4.508644 2.587504 2.250811 3.716599 42 H 8.852493 4.506170 2.581147 5.977716 6.077879 43 H 7.320346 2.551358 4.504911 5.751472 5.429374 44 H 4.196038 2.289020 6.091371 3.354757 2.078626 45 H 3.532563 3.809192 6.748617 2.735362 2.036531 46 H 4.195221 4.648396 5.508337 2.566088 5.113187 47 H 3.445697 4.404572 6.596357 3.910396 5.940473 48 H 4.595238 3.503841 4.897403 3.318747 5.240260 6 7 8 9 10 6 N 0.000000 7 N 2.259373 0.000000 8 N 4.345030 6.324384 0.000000 9 N 8.968772 11.004033 7.624376 0.000000 10 C 1.317310 1.359066 5.620860 9.679805 0.000000 11 C 2.204092 1.315250 5.585701 11.139386 2.084752 12 C 2.426154 3.595909 3.325444 9.942718 3.463161 13 C 3.289179 4.355547 2.954996 9.974405 4.253923 14 C 4.588811 5.855026 2.475411 10.038949 5.689452 15 C 5.697872 6.848625 3.184021 10.375399 6.709035 16 C 4.671198 6.386713 1.298710 8.881534 5.931640 17 C 5.980549 8.012436 2.301882 7.754371 7.296101 18 C 5.149640 7.279710 1.380734 6.857943 6.443318 19 C 8.043299 10.145636 6.484590 1.156609 8.844983 20 C 5.488050 7.722009 2.463360 5.385448 6.688393 21 C 6.400350 8.657887 3.727747 4.825817 7.561532 22 C 7.097134 9.340266 4.870751 3.504416 8.138960 23 C 6.994848 9.175794 5.082230 2.591316 7.926240 24 C 6.163922 8.291748 4.244897 3.508586 7.089568 25 C 5.354631 7.522597 2.866243 4.830126 6.426680 26 C 4.035214 4.310178 4.421702 11.323256 4.634680 27 C 4.397468 4.343693 5.201209 11.523875 4.720287 28 C 5.483041 4.917962 6.549645 12.845236 5.573637 29 C 6.178637 5.426817 7.207859 13.912181 6.274623 30 C 5.926974 5.395878 6.671598 13.755556 6.209888 31 C 4.923138 4.860722 5.338274 12.523600 5.441408 32 H 2.097035 2.149634 6.231940 9.336199 1.080475 33 H 3.231916 2.144172 6.090774 12.101857 3.144950 34 H 3.097434 4.825883 1.979859 8.131936 4.188973 35 H 5.088441 6.133257 3.314777 10.929852 6.140293 36 H 6.853141 8.915380 3.342689 7.703593 8.157394 37 H 6.793389 9.019390 4.065610 5.629783 7.990393 38 H 7.934462 10.163198 5.829635 3.481324 8.947988 39 H 6.407501 8.400341 4.884744 3.489257 7.196142 40 H 4.940110 6.988501 2.515501 5.645389 5.981996 41 H 4.172615 4.359828 4.963794 10.738723 4.484486 42 H 7.122362 6.145483 8.282906 14.917461 7.095642 43 H 6.721819 6.096667 7.418533 14.650170 6.991883 44 H 3.258193 3.982592 4.047676 10.873953 4.127578 45 H 2.496602 4.184075 2.706040 9.111496 3.733032 46 H 5.558128 6.819848 3.003848 9.655121 6.540056 47 H 6.597121 7.853238 3.482911 10.561790 7.675557 48 H 6.056606 6.863685 4.187356 11.335326 6.923882 11 12 13 14 15 11 C 0.000000 12 C 2.527301 0.000000 13 C 3.334490 1.550797 0.000000 14 C 4.770510 2.548949 1.561375 0.000000 15 C 5.833701 3.914762 2.551586 1.533547 0.000000 16 C 5.428542 2.964140 2.519208 1.504756 2.480724 17 C 7.208437 4.781967 4.815501 3.914729 4.671747 18 C 6.614054 4.347996 4.261766 3.671070 4.357311 19 C 10.191987 8.873584 8.896870 8.913707 9.279429 20 C 7.281468 5.302238 5.264802 4.932378 5.493704 21 C 8.277533 6.342746 6.506349 6.140911 6.780601 22 C 9.124724 7.407606 7.565869 7.335724 7.895769 23 C 9.087398 7.585268 7.594634 7.532239 7.944779 24 C 8.186063 6.738421 6.562819 6.588082 6.884375 25 C 7.236664 5.551681 5.313005 5.228964 5.574834 26 C 3.240280 2.506089 1.523115 2.533797 3.003087 27 C 3.588681 3.562942 2.532728 3.624623 3.675440 28 C 4.245720 4.693917 3.802747 4.770338 4.680606 29 C 4.593558 5.048813 4.341780 5.120577 5.127432 30 C 4.320776 4.365797 3.838940 4.415245 4.667982 31 C 3.654437 3.092133 2.552568 3.115198 3.633785 32 H 3.127000 4.448756 5.181266 6.588376 7.550813 33 H 1.080611 2.864667 3.525212 4.844649 5.852265 34 H 4.228513 2.612909 1.929927 2.536950 3.130149 35 H 4.925105 2.758509 2.164602 1.092141 2.157142 36 H 8.140207 5.744877 5.875857 4.952001 5.670109 37 H 8.551708 6.506948 6.800576 6.305878 7.054875 38 H 9.971619 8.272106 8.529139 8.267970 8.875403 39 H 8.406410 7.188080 6.900480 7.063032 7.226739 40 H 6.671322 5.059816 4.591180 4.600654 4.799860 41 H 3.845281 3.805450 2.729186 3.872266 3.824397 42 H 5.420043 6.093563 5.424298 6.172715 6.096145 43 H 4.995427 5.041188 4.682351 5.083106 5.380650 44 H 2.757664 1.090417 2.183210 2.830065 4.241118 45 H 3.311324 1.089478 2.177573 2.737761 4.172805 46 H 5.962920 4.191622 2.756441 2.160431 1.090825 47 H 6.804417 4.716033 3.505986 2.174101 1.092173 48 H 5.817900 4.242251 2.819482 2.172527 1.091472 16 17 18 19 20 16 C 0.000000 17 C 2.432060 0.000000 18 C 2.227671 1.363738 0.000000 19 C 7.734145 6.611620 5.701353 0.000000 20 C 3.594653 2.534791 1.472617 4.228851 0.000000 21 C 4.717822 3.031757 2.501251 3.717846 1.398055 22 C 5.971161 4.407016 3.771516 2.452571 2.418330 23 C 6.316179 5.201770 4.266662 1.434710 2.794144 24 C 5.532163 4.934305 3.760147 2.454301 2.417467 25 C 4.150505 3.753977 2.484054 3.720373 1.397431 26 C 3.861520 6.241959 5.752529 10.273750 6.754834 27 C 4.881638 7.248101 6.571942 10.538591 7.387269 28 C 6.132632 8.535316 7.922299 11.879728 8.767588 29 C 6.571727 8.977639 8.550297 12.907495 9.545203 30 C 5.856508 8.192145 7.943486 12.700965 9.071467 31 C 4.511807 6.829916 6.585451 11.448879 7.735050 32 H 6.708854 7.883402 6.941552 8.597709 6.968616 33 H 5.715752 7.639151 7.176413 11.125675 7.994781 34 H 2.505663 4.245233 3.222543 7.079162 3.802337 35 H 2.120417 4.264664 4.329232 9.791357 5.697307 36 H 3.491107 1.079132 2.201887 6.600725 2.930535 37 H 4.823567 2.746345 2.724097 4.583364 2.156606 38 H 6.860743 5.074076 4.646171 2.668917 3.401943 39 H 6.173065 5.871994 4.629510 2.672203 3.400693 40 H 3.766185 4.018024 2.680113 4.594714 2.145604 41 H 4.912601 7.164055 6.314316 9.796561 6.944224 42 H 7.637153 10.045034 9.628277 13.928343 10.617666 43 H 6.489849 8.735671 8.628687 13.577692 9.831250 44 H 3.389054 5.144941 4.978837 9.790090 6.072985 45 H 2.551448 3.920071 3.492068 8.027772 4.407927 46 H 2.761975 4.796974 4.202236 8.596000 5.104518 47 H 2.690930 4.481020 4.406191 9.457055 5.600335 48 H 3.434362 5.704248 5.410971 10.255101 6.538498 21 22 23 24 25 21 C 0.000000 22 C 1.383489 0.000000 23 C 2.406338 1.397493 0.000000 24 C 2.780707 2.417891 1.396657 0.000000 25 C 2.407926 2.782538 2.407449 1.384419 0.000000 26 C 8.019432 9.055932 9.010584 7.906801 6.701386 27 C 8.710641 9.615852 9.373527 8.157696 7.076453 28 C 10.091502 10.999105 10.737305 9.503335 8.444486 29 C 10.829609 11.836242 11.702692 10.526111 9.386934 30 C 10.289388 11.394265 11.422357 10.340587 9.114492 31 C 8.930723 10.057823 10.142745 9.109498 7.852688 32 H 7.748913 8.151857 7.827594 7.045182 6.583488 33 H 9.020373 9.952829 9.971378 9.051312 8.021039 34 H 5.125691 6.001407 5.830486 4.707347 3.532805 35 H 6.794483 8.060670 8.386920 7.530289 6.158565 36 H 2.929728 4.248211 5.263201 5.269884 4.273312 37 H 1.084300 2.132843 3.384516 3.864736 3.394565 38 H 2.146715 1.083869 2.151706 3.398597 3.866365 39 H 3.864571 3.398816 2.151047 1.083880 2.146612 40 H 3.387750 3.865448 3.390620 2.142937 1.082932 41 H 8.287235 9.077987 8.702816 7.433173 6.453190 42 H 11.907902 12.903942 12.743113 11.547315 10.429534 43 H 10.999845 12.156949 12.270510 11.237400 9.979086 44 H 7.031503 8.173706 8.474244 7.697863 6.476015 45 H 5.349005 6.434961 6.719232 5.995987 4.816108 46 H 6.457635 7.444761 7.324452 6.168687 4.938695 47 H 6.796198 7.952745 8.107129 7.141562 5.828932 48 H 7.839886 8.942114 8.942863 7.831942 6.550376 26 27 28 29 30 26 C 0.000000 27 C 1.391514 0.000000 28 C 2.401614 1.384210 0.000000 29 C 2.819035 2.426255 1.383713 0.000000 30 C 2.439831 2.785397 2.380329 1.389169 0.000000 31 C 1.392016 2.375720 2.716021 2.388274 1.381736 32 H 5.610963 5.564964 6.393488 7.183034 7.219342 33 H 3.042619 3.466142 3.851639 3.895301 3.512436 34 H 3.200686 3.615437 4.999256 5.878876 5.635965 35 H 2.748386 4.026731 4.977735 5.028601 4.074105 36 H 7.296422 8.323280 9.605065 10.016786 9.187154 37 H 8.319982 9.150082 10.514261 11.136882 10.472901 38 H 10.033068 10.637713 12.021301 12.827377 12.339125 39 H 8.129784 8.197018 9.492879 10.610280 10.566046 40 H 5.882887 6.142850 7.491993 8.486246 8.306239 41 H 2.144385 1.081201 2.145027 3.400276 3.866455 42 H 3.901648 3.398302 2.140391 1.082982 2.165464 43 H 3.404175 3.867981 3.379512 2.166305 1.083301 44 H 2.716148 3.950518 4.873492 4.922929 3.996154 45 H 3.453875 4.477224 5.691330 6.104913 5.400440 46 H 3.319621 3.663907 4.763958 5.475785 5.252384 47 H 4.012925 4.735809 5.661750 5.993503 5.440261 48 H 2.672724 3.195834 3.950389 4.277319 3.897075 31 32 33 34 35 31 C 0.000000 32 H 6.483777 0.000000 33 H 3.057810 4.158280 0.000000 34 H 4.434128 4.814334 4.817151 0.000000 35 H 2.805557 7.113669 4.799668 3.531257 0.000000 36 H 7.828488 8.693473 8.579805 5.281663 5.211865 37 H 9.094879 8.248605 9.230058 5.663492 6.806599 38 H 10.989003 8.918678 10.804383 7.026622 8.930662 39 H 9.408881 7.055649 9.295178 4.979482 8.067574 40 H 7.100248 6.209088 7.414212 2.736184 5.613530 41 H 3.363483 5.185706 4.004544 3.177892 4.516124 42 H 3.384171 7.960660 4.657721 6.930619 6.036840 43 H 2.129959 8.021123 4.066240 6.552371 4.538931 44 H 2.769814 5.161907 2.731057 3.613389 2.597086 45 H 4.082237 4.579233 3.809003 2.518504 3.044073 46 H 4.256972 7.273150 6.134693 2.689096 3.057139 47 H 4.448062 8.510577 6.798236 3.945854 2.525972 48 H 3.098865 7.810704 5.669930 3.788843 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.316557 0.000000 38 H 4.714017 2.460149 0.000000 39 H 6.282409 4.948550 4.291525 0.000000 40 H 4.739773 4.288337 4.949284 2.474899 0.000000 41 H 8.239600 8.838590 10.122415 7.368072 5.472551 42 H 11.080117 12.219757 13.899505 11.591407 9.509756 43 H 9.680890 11.097863 13.068797 11.517325 9.215231 44 H 6.042953 7.052840 8.982987 8.205777 6.031991 45 H 4.830910 5.465646 7.258933 6.560947 4.499888 46 H 5.806141 6.889707 8.470645 6.395491 4.056691 47 H 5.370806 6.979053 8.883792 7.560458 5.167337 48 H 6.700308 8.116046 9.932130 8.098264 5.710537 41 42 43 44 45 41 H 0.000000 42 H 4.279969 0.000000 43 H 4.949120 2.532349 0.000000 44 H 4.441456 5.919413 4.469446 0.000000 45 H 4.560270 7.160270 6.041347 1.774020 0.000000 46 H 3.499908 6.437144 6.087685 4.752850 4.375450 47 H 4.900952 6.914395 6.022253 4.939795 4.826477 48 H 3.547691 5.178955 4.598713 4.434868 4.737042 46 47 48 46 H 0.000000 47 H 1.776633 0.000000 48 H 1.771024 1.771513 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338149 0.0735380 0.0655820 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1376241809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0965172913 Hartrees. 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-44707.chk" B after Tr= -0.000245 -0.000266 0.000282 Rot= 1.000000 0.000009 -0.000004 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004573 0.000000957 -0.000002203 2 9 0.000002312 0.000001360 -0.000001100 3 9 0.000000473 0.000000126 0.000000207 4 8 -0.000002020 -0.000001556 0.000006437 5 7 -0.000001460 0.000000826 0.000008394 6 7 -0.000004644 -0.000004084 -0.000004138 7 7 -0.000002083 0.000003358 -0.000000772 8 7 -0.000001974 0.000003654 0.000000371 9 7 -0.000002667 0.000000724 -0.000004580 10 6 0.000000940 0.000003100 0.000001421 11 6 0.000001764 -0.000004852 -0.000004000 12 6 -0.000004244 0.000001667 0.000001519 13 6 -0.000000002 0.000001394 -0.000002072 14 6 -0.000001654 -0.000002681 -0.000002541 15 6 0.000003521 0.000001815 0.000000498 16 6 -0.000002078 -0.000004116 0.000001827 17 6 -0.000005326 -0.000000783 -0.000000387 18 6 0.000003675 -0.000002171 -0.000003133 19 6 -0.000001683 0.000002288 0.000005735 20 6 0.000000704 -0.000003976 -0.000000135 21 6 0.000005246 -0.000002143 0.000005062 22 6 0.000002507 -0.000001972 -0.000002531 23 6 -0.000001506 0.000000340 -0.000002342 24 6 -0.000003706 0.000001349 0.000001875 25 6 0.000003550 0.000000286 0.000002279 26 6 0.000005487 -0.000001242 -0.000002493 27 6 -0.000000979 -0.000001258 -0.000003908 28 6 0.000001934 -0.000001950 0.000003269 29 6 0.000001640 0.000001395 -0.000000242 30 6 -0.000002474 -0.000000217 -0.000000691 31 6 -0.000006031 -0.000000628 0.000000630 32 1 0.000001920 0.000000235 0.000001618 33 1 0.000000857 0.000001261 0.000002326 34 1 0.000002455 0.000000551 -0.000001576 35 1 -0.000000108 0.000001877 -0.000002547 36 1 -0.000001010 0.000000291 -0.000000750 37 1 0.000000780 -0.000000254 0.000001445 38 1 -0.000000006 0.000000417 -0.000001310 39 1 -0.000000845 0.000000125 -0.000000260 40 1 0.000000104 0.000000213 -0.000000052 41 1 0.000000017 0.000000712 0.000000595 42 1 -0.000000409 0.000001276 -0.000000950 43 1 -0.000000507 0.000001312 -0.000000801 44 1 0.000002571 -0.000004944 0.000000184 45 1 0.000002366 0.000004804 -0.000001651 46 1 -0.000001120 0.000000704 0.000000178 47 1 -0.000001286 -0.000000733 0.000000649 48 1 0.000000424 0.000001144 0.000000645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008394 RMS 0.000002481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007504 RMS 0.000001798 Search for a local minimum. Step number 155 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 DE= -1.06D-08 DEPred=-1.32D-08 R= 8.08D-01 Trust test= 8.08D-01 RLast= 2.26D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00000 0.00009 0.00017 0.00234 0.00278 Eigenvalues --- 0.00341 0.00421 0.00543 0.00918 0.01173 Eigenvalues --- 0.01274 0.01441 0.01510 0.01585 0.01758 Eigenvalues --- 0.01855 0.01897 0.01982 0.02057 0.02126 Eigenvalues --- 0.02144 0.02182 0.02202 0.02227 0.02238 Eigenvalues --- 0.02273 0.02319 0.02335 0.02392 0.02470 Eigenvalues --- 0.02723 0.03190 0.03360 0.03683 0.03757 Eigenvalues --- 0.04363 0.04502 0.04619 0.04765 0.05264 Eigenvalues --- 0.05408 0.05516 0.05718 0.05800 0.06732 Eigenvalues --- 0.07009 0.07257 0.08452 0.08709 0.10410 Eigenvalues --- 0.11364 0.12205 0.13226 0.13479 0.14046 Eigenvalues --- 0.14379 0.14683 0.14968 0.15163 0.15696 Eigenvalues --- 0.15768 0.15842 0.15976 0.16065 0.16463 Eigenvalues --- 0.16820 0.17484 0.17614 0.17925 0.18951 Eigenvalues --- 0.20091 0.20962 0.21260 0.21812 0.22284 Eigenvalues --- 0.22470 0.22648 0.22945 0.23411 0.23725 Eigenvalues --- 0.23987 0.24690 0.24965 0.25119 0.25756 Eigenvalues --- 0.26323 0.27753 0.28354 0.28554 0.30192 Eigenvalues --- 0.31073 0.32385 0.32951 0.33231 0.33350 Eigenvalues --- 0.34008 0.34337 0.34443 0.35190 0.35306 Eigenvalues --- 0.35447 0.35546 0.35622 0.35639 0.35843 Eigenvalues --- 0.36163 0.36388 0.36494 0.36556 0.37080 Eigenvalues --- 0.37783 0.38281 0.38739 0.39184 0.39889 Eigenvalues --- 0.41209 0.41426 0.42746 0.43171 0.44331 Eigenvalues --- 0.44739 0.45882 0.46225 0.46857 0.47305 Eigenvalues --- 0.47889 0.48070 0.48884 0.50354 0.50828 Eigenvalues --- 0.51945 0.52716 0.53375 0.55824 0.57883 Eigenvalues --- 0.61475 0.62345 1.21897 Eigenvalue 1 is 2.50D-10 Eigenvector: D59 D57 D56 D62 D58 1 -0.26690 -0.25149 -0.24950 -0.24690 -0.24103 D54 D60 D55 D61 D6 1 -0.23408 -0.23148 -0.22363 -0.22103 -0.21535 Eigenvalue 2 is 8.98D-05 Eigenvector: D34 D35 D33 D37 D31 1 0.26637 0.25177 0.24479 0.24298 0.23483 D38 D36 D32 D30 D18 1 0.22839 0.22140 0.22024 0.21325 -0.18907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-3.01966414D-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=T Rises=F RFO-DIIS coefs: -0.61372 0.11769 1.68605 -0.19003 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021201 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28313 -0.00000 -0.00003 0.00002 -0.00002 3.28311 R2 3.25236 0.00000 0.00001 -0.00000 0.00000 3.25236 R3 2.56800 -0.00000 -0.00001 0.00001 -0.00000 2.56800 R4 2.53436 0.00000 0.00000 -0.00001 -0.00000 2.53436 R5 2.65095 0.00000 -0.00001 0.00000 -0.00000 2.65095 R6 1.84005 -0.00000 -0.00001 0.00000 -0.00000 1.84004 R7 2.55415 -0.00000 -0.00002 0.00001 -0.00001 2.55415 R8 2.54570 0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 -0.00000 -0.00001 0.00001 0.00000 2.72666 R10 2.48936 0.00000 0.00001 -0.00000 0.00001 2.48936 R11 2.56826 0.00000 0.00000 -0.00000 0.00000 2.56826 R12 2.48546 -0.00000 0.00000 -0.00000 0.00000 2.48546 R13 2.45421 -0.00000 -0.00000 -0.00000 -0.00000 2.45420 R14 2.60921 0.00000 0.00000 -0.00000 0.00000 2.60921 R15 2.18567 -0.00000 -0.00001 0.00001 -0.00000 2.18567 R16 2.04180 0.00000 0.00001 -0.00000 0.00001 2.04181 R17 2.04206 -0.00000 -0.00001 0.00000 -0.00000 2.04206 R18 2.93058 0.00000 0.00000 0.00001 0.00001 2.93059 R19 2.06059 -0.00001 -0.00003 0.00001 -0.00002 2.06057 R20 2.05881 -0.00000 -0.00001 0.00001 -0.00001 2.05881 R21 2.95057 -0.00000 0.00001 -0.00001 0.00001 2.95058 R22 2.87827 0.00001 0.00003 -0.00001 0.00002 2.87829 R23 2.89798 -0.00000 -0.00002 0.00002 -0.00000 2.89798 R24 2.84358 0.00000 0.00002 -0.00001 0.00001 2.84359 R25 2.06385 0.00000 0.00001 -0.00000 0.00001 2.06386 R26 2.06136 -0.00000 -0.00001 0.00000 -0.00000 2.06136 R27 2.06391 0.00000 0.00001 -0.00001 0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 0.00000 -0.00000 2.06258 R29 2.57709 0.00001 0.00002 -0.00001 0.00001 2.57710 R30 2.03926 -0.00000 0.00000 0.00000 0.00000 2.03927 R31 2.78284 0.00001 0.00003 -0.00002 0.00001 2.78286 R32 2.71121 -0.00000 -0.00001 0.00001 0.00000 2.71121 R33 2.64194 0.00000 0.00001 -0.00001 0.00000 2.64195 R34 2.64076 -0.00000 0.00001 -0.00001 -0.00000 2.64076 R35 2.61441 -0.00000 -0.00001 0.00001 -0.00000 2.61441 R36 2.04903 -0.00000 0.00000 -0.00000 0.00000 2.04903 R37 2.64088 -0.00001 -0.00002 0.00001 -0.00001 2.64086 R38 2.04822 -0.00000 -0.00000 0.00000 -0.00000 2.04821 R39 2.63930 -0.00000 -0.00001 0.00000 -0.00001 2.63929 R40 2.61617 -0.00000 -0.00001 0.00000 -0.00001 2.61617 R41 2.04824 -0.00000 -0.00000 0.00000 -0.00000 2.04824 R42 2.04644 0.00000 0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 0.00000 -0.00001 0.00000 -0.00000 2.62958 R44 2.63053 0.00001 0.00001 0.00000 0.00001 2.63054 R45 2.61578 -0.00000 -0.00000 0.00000 -0.00000 2.61577 R46 2.04317 -0.00000 0.00000 -0.00000 0.00000 2.04317 R47 2.61484 0.00000 0.00001 -0.00001 0.00001 2.61484 R48 2.62515 0.00000 0.00001 -0.00000 0.00001 2.62516 R49 2.04654 0.00000 0.00001 -0.00000 0.00000 2.04654 R50 2.61110 0.00000 0.00000 0.00001 0.00001 2.61111 R51 2.04714 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 0.00000 0.00001 -0.00001 0.00001 1.55983 A2 1.87128 0.00000 0.00002 -0.00001 0.00001 1.87129 A3 1.91139 -0.00000 0.00001 -0.00000 0.00000 1.91139 A4 2.10249 -0.00000 -0.00000 -0.00001 -0.00001 2.10248 A5 2.26615 0.00000 -0.00001 0.00001 0.00001 2.26616 A6 1.78736 0.00000 0.00000 -0.00000 0.00000 1.78736 A7 1.78767 -0.00000 0.00000 0.00000 0.00000 1.78767 A8 1.96259 0.00000 0.00001 -0.00000 0.00001 1.96260 A9 2.00995 -0.00000 -0.00001 0.00000 -0.00000 2.00995 A10 2.12365 0.00000 -0.00000 0.00000 0.00000 2.12365 A11 2.14956 0.00000 0.00001 -0.00000 0.00000 2.14956 A12 1.92835 0.00000 -0.00000 0.00000 -0.00000 1.92835 A13 2.14302 0.00000 0.00001 -0.00000 0.00001 2.14303 A14 2.21181 -0.00000 -0.00000 -0.00000 -0.00001 2.21181 A15 1.95291 0.00000 0.00001 -0.00001 -0.00001 1.95290 A16 1.91092 0.00000 0.00002 -0.00001 0.00001 1.91093 A17 1.85401 -0.00001 -0.00005 0.00003 -0.00002 1.85399 A18 1.92481 -0.00000 -0.00002 0.00002 0.00000 1.92481 A19 1.91802 0.00000 0.00005 -0.00003 0.00002 1.91804 A20 1.90136 0.00000 -0.00001 0.00001 0.00000 1.90136 A21 1.91806 -0.00000 0.00001 -0.00001 -0.00001 1.91806 A22 1.92542 -0.00000 0.00001 0.00000 0.00001 1.92543 A23 1.86601 0.00000 -0.00000 0.00001 0.00001 1.86602 A24 1.91941 0.00000 -0.00002 0.00000 -0.00001 1.91940 A25 1.90636 0.00000 0.00003 -0.00001 0.00003 1.90638 A26 1.92784 -0.00000 -0.00003 0.00000 -0.00003 1.92781 A27 1.93838 0.00000 -0.00000 -0.00000 -0.00001 1.93837 A28 1.92827 0.00000 0.00001 0.00000 0.00001 1.92828 A29 1.88525 -0.00000 -0.00002 -0.00000 -0.00002 1.88522 A30 1.91052 -0.00000 -0.00002 -0.00000 -0.00002 1.91050 A31 1.90815 -0.00000 0.00000 0.00002 0.00002 1.90817 A32 1.89246 0.00000 0.00004 -0.00001 0.00003 1.89249 A33 1.91399 0.00000 -0.00000 -0.00000 -0.00000 1.91399 A34 1.93145 -0.00000 -0.00001 -0.00001 -0.00001 1.93144 A35 1.93000 -0.00000 -0.00001 0.00002 0.00001 1.93001 A36 1.90149 0.00000 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2.09142 A55 2.10213 -0.00000 -0.00001 0.00001 0.00000 2.10214 A56 2.08959 -0.00000 0.00000 -0.00001 -0.00000 2.08959 A57 2.09403 -0.00000 -0.00002 0.00001 -0.00001 2.09402 A58 2.09749 0.00000 0.00002 -0.00001 0.00001 2.09750 A59 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A60 2.09290 0.00000 0.00000 -0.00000 0.00000 2.09290 A61 2.08973 0.00000 0.00001 -0.00001 -0.00000 2.08973 A62 2.10056 -0.00000 -0.00001 0.00001 -0.00000 2.10056 A63 2.10640 -0.00000 0.00000 0.00000 0.00000 2.10640 A64 2.08099 0.00000 -0.00000 0.00000 0.00000 2.08100 A65 2.09578 0.00000 -0.00000 -0.00000 -0.00000 2.09578 A66 2.10508 0.00000 0.00001 0.00000 0.00001 2.10508 A67 2.13235 -0.00000 -0.00001 0.00000 -0.00001 2.13234 A68 2.04530 -0.00000 0.00000 -0.00000 0.00000 2.04530 A69 2.09118 0.00000 0.00000 0.00000 0.00000 2.09118 A70 2.09002 -0.00000 -0.00001 0.00000 -0.00001 2.09001 A71 2.10194 0.00000 0.00001 -0.00000 0.00000 2.10194 A72 2.07174 -0.00000 -0.00000 0.00000 0.00000 2.07174 A73 2.07410 -0.00000 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-3.13486 -0.00000 -0.00009 0.00003 -0.00006 -3.13492 D26 -0.00638 0.00000 0.00004 -0.00001 0.00002 -0.00636 D27 -3.13036 0.00000 0.00006 -0.00002 0.00004 -3.13031 D28 0.01279 -0.00000 -0.00002 0.00001 -0.00001 0.01278 D29 -3.13990 0.00000 0.00003 -0.00000 0.00003 -3.13987 D30 0.88839 -0.00000 -0.00017 0.00005 -0.00012 0.88827 D31 3.01127 -0.00000 -0.00016 0.00005 -0.00012 3.01115 D32 -1.15357 -0.00000 -0.00019 0.00005 -0.00014 -1.15371 D33 3.01993 0.00000 -0.00015 0.00004 -0.00011 3.01982 D34 -1.14037 0.00000 -0.00015 0.00004 -0.00011 -1.14048 D35 0.97798 -0.00000 -0.00017 0.00004 -0.00013 0.97785 D36 -1.16685 0.00000 -0.00014 0.00005 -0.00010 -1.16694 D37 0.95604 0.00000 -0.00014 0.00004 -0.00009 0.95594 D38 3.07439 -0.00000 -0.00016 0.00004 -0.00012 3.07427 D39 -1.01736 -0.00000 -0.00008 0.00004 -0.00004 -1.01740 D40 1.10617 -0.00000 -0.00011 0.00004 -0.00007 1.10610 D41 -3.10970 -0.00000 -0.00007 0.00002 -0.00004 -3.10974 D42 -3.13585 0.00000 -0.00008 0.00005 -0.00003 -3.13588 D43 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-0.00002 -0.00003 -0.00150 D116 3.13817 -0.00000 -0.00002 0.00002 0.00000 3.13818 D117 -0.00057 0.00000 0.00002 0.00001 0.00003 -0.00053 D118 3.14123 -0.00000 -0.00002 0.00005 0.00002 3.14126 D119 -3.14017 0.00000 0.00002 -0.00003 -0.00001 -3.14017 D120 0.00163 -0.00000 -0.00002 0.00000 -0.00001 0.00162 D121 3.13452 -0.00000 -0.00001 0.00001 -0.00000 3.13452 D122 0.00165 0.00000 0.00001 -0.00001 0.00001 0.00166 D123 -0.00728 -0.00000 0.00003 -0.00002 0.00000 -0.00727 D124 -3.14015 0.00000 0.00005 -0.00004 0.00001 -3.14013 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000970 0.000006 NO RMS Displacement 0.000212 0.000004 NO Predicted change in Energy=-2.653175D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003739 7.876470 6.631028 2 9 0 -2.037059 10.798916 2.859964 3 9 0 2.342036 9.517055 -0.057554 4 8 0 1.068451 8.394037 4.422434 5 7 0 1.132540 11.116104 5.112600 6 7 0 2.111659 10.809689 5.992514 7 7 0 2.806422 12.409968 4.556831 8 7 0 -0.505594 7.375464 6.475012 9 7 0 3.789911 4.382714 12.017843 10 6 0 3.088109 11.611634 5.620023 11 6 0 1.571724 12.064860 4.263051 12 6 0 -0.112525 10.386941 5.120471 13 6 0 -0.073879 9.166374 4.164591 14 6 0 -1.363292 8.304977 4.347093 15 6 0 -1.347160 7.085069 3.417941 16 6 0 -1.492533 7.846421 5.774445 17 6 0 -2.215688 7.206417 8.006568 18 6 0 -0.890204 7.013074 7.750620 19 6 0 3.003261 4.831914 11.298717 20 6 0 0.112393 6.461223 8.677378 21 6 0 -0.129294 6.399588 10.053006 22 6 0 0.812345 5.864858 10.914060 23 6 0 2.024250 5.386562 10.408605 24 6 0 2.280121 5.453449 9.037219 25 6 0 1.330285 5.986856 8.182880 26 6 0 0.038771 9.658125 2.727442 27 6 0 1.154999 9.346375 1.957277 28 6 0 1.257099 9.832123 0.665126 29 6 0 0.283135 10.631360 0.093038 30 6 0 -0.835698 10.950728 0.851996 31 6 0 -0.934607 10.461738 2.140528 32 1 0 4.037339 11.627480 6.135914 33 1 0 0.962414 12.462250 3.463965 34 1 0 0.964544 8.014169 5.312946 35 1 0 -2.224891 8.931436 4.106303 36 1 0 -2.763560 6.975353 8.907109 37 1 0 -1.054836 6.790623 10.460645 38 1 0 0.620462 5.822463 11.979966 39 1 0 3.222204 5.085403 8.647583 40 1 0 1.524061 6.035915 7.118558 41 1 0 1.941991 8.734688 2.376180 42 1 0 0.407147 10.991270 -0.920835 43 1 0 -1.632986 11.572086 0.462387 44 1 0 -0.928017 11.056604 4.845674 45 1 0 -0.261673 10.050283 6.145835 46 1 0 -0.449556 6.493810 3.603991 47 1 0 -2.225779 6.459121 3.588412 48 1 0 -1.344460 7.398971 2.372586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867862 0.000000 3 F 8.718139 5.415861 0.000000 4 O 4.661383 4.227168 4.790979 0.000000 5 N 5.468972 3.901453 5.545298 2.808929 0.000000 6 N 5.931170 5.198543 6.190905 3.064116 1.351596 7 N 7.655904 5.379048 5.465999 4.377934 2.187429 8 N 2.552660 5.209028 7.441090 2.779961 4.304885 9 N 9.347609 12.609043 13.201250 9.010399 10.004126 10 C 7.216938 5.877566 6.097439 3.983236 2.080211 11 C 6.639638 4.073646 5.074674 3.708589 1.347129 12 C 4.116232 2.997240 5.795991 2.419427 1.442889 13 C 4.041194 2.867285 4.877102 1.402820 2.481051 14 C 2.844476 2.980813 5.882134 2.434540 3.836354 15 C 3.700607 3.818372 5.621725 2.925335 5.026930 16 C 1.737349 4.184248 7.176847 2.947279 4.244981 17 C 1.721077 6.278972 9.546830 5.004201 5.905195 18 C 2.542827 6.290182 8.813903 4.101245 5.280672 19 C 8.193942 11.498804 12.302546 7.982197 9.014359 20 C 3.987574 7.568225 9.518847 4.770154 5.951156 21 C 4.706756 8.644854 10.865058 6.092270 6.945887 22 C 6.078935 9.865724 11.664254 6.971625 7.831669 23 C 6.763904 10.137543 11.256218 6.767031 7.853054 24 C 6.291261 9.239618 9.961507 5.604591 6.984642 25 C 4.976208 7.926434 9.021679 4.472587 5.981212 26 C 5.260147 2.372349 3.616785 2.351841 3.001835 27 C 6.426482 3.621319 2.344724 2.644132 3.617804 28 C 7.587576 4.074737 1.341127 4.027536 4.630783 29 C 7.819097 3.614866 2.345938 4.936193 5.113948 30 C 6.895555 2.344835 3.602872 4.786489 4.696175 31 C 5.579383 1.358925 4.057139 3.673517 3.678928 32 H 7.993247 6.951020 6.759215 4.712267 3.121944 33 H 6.840325 3.482576 4.793602 4.180940 2.135194 34 H 4.183727 4.773003 5.744425 0.973709 3.112934 35 H 2.844960 2.253025 6.207856 3.351841 4.130103 36 H 2.459724 7.191342 10.625090 6.067065 6.835474 37 H 4.432071 8.648787 11.384405 6.598430 7.217754 38 H 6.779743 10.723896 12.708883 7.995622 8.685941 39 H 7.114697 9.685072 9.807836 5.782525 7.296037 40 H 4.911853 7.314600 8.017730 3.610734 5.475899 41 H 6.580313 4.508650 2.587507 2.250838 3.716766 42 H 8.852500 4.506172 2.581154 5.977747 6.078168 43 H 7.320428 2.551361 4.504917 5.751497 5.429598 44 H 4.196352 2.288978 6.091395 3.354739 2.078625 45 H 3.532676 3.809120 6.748752 2.735414 2.036511 46 H 4.195063 4.648406 5.508167 2.566137 5.113172 47 H 3.445520 4.404551 6.596132 3.910428 5.940450 48 H 4.595165 3.503835 4.897153 3.318761 5.240256 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344735 6.324168 0.000000 9 N 8.968117 11.003216 7.624362 0.000000 10 C 1.317315 1.359066 5.620573 9.678942 0.000000 11 C 2.204093 1.315250 5.585558 11.138784 2.084756 12 C 2.426143 3.595911 3.325399 9.942509 3.463161 13 C 3.289128 4.355558 2.954959 9.974259 4.253910 14 C 4.588713 5.855037 2.475415 10.038927 5.689403 15 C 5.697777 6.848640 3.184061 10.375478 6.708992 16 C 4.671050 6.386670 1.298708 8.881526 5.931522 17 C 5.980462 8.012441 2.301883 7.754408 7.296013 18 C 5.149408 7.279546 1.380735 6.857949 6.443072 19 C 8.042670 10.144884 6.484585 1.156608 8.844172 20 C 5.487688 7.721675 2.463364 5.385448 6.687978 21 C 6.399879 8.657426 3.727731 4.825819 7.560982 22 C 7.096562 9.339656 4.870734 3.504424 8.138266 23 C 6.994270 9.175145 5.082224 2.591316 7.925518 24 C 6.163434 8.291202 4.244909 3.508569 7.088958 25 C 5.354248 7.522206 2.866269 4.830111 6.426221 26 C 4.035302 4.310359 4.421668 11.323098 4.634833 27 C 4.397684 4.344016 5.201152 11.523700 4.720595 28 C 5.483336 4.918440 6.549583 12.845053 5.574070 29 C 6.178925 5.427326 7.207811 13.912010 6.275059 30 C 5.927203 5.396316 6.671565 13.755406 6.210245 31 C 4.923272 4.861010 5.338248 12.523456 5.441635 32 H 2.097043 2.149639 6.231602 9.335145 1.080478 33 H 3.231916 2.144167 6.090718 12.101342 3.144950 34 H 3.097195 4.825689 1.979810 8.131777 4.188744 35 H 5.088349 6.133292 3.314787 10.929830 6.140259 36 H 6.853084 8.915417 3.342693 7.703663 8.157332 37 H 6.792921 9.018945 4.065584 5.629784 7.989853 38 H 7.933831 10.162508 5.829609 3.481339 8.947215 39 H 6.407040 8.399785 4.884765 3.489228 7.195540 40 H 4.939855 6.988236 2.515560 5.645365 5.981680 41 H 4.172804 4.360065 4.963727 10.738536 4.484744 42 H 7.122691 6.146060 8.282856 14.917288 7.096142 43 H 6.722047 6.097118 7.418510 14.650032 6.992246 44 H 3.258195 3.982594 4.047712 10.873806 4.127583 45 H 2.496580 4.184047 2.706014 9.111375 3.733006 46 H 5.558029 6.819840 3.003867 9.655191 6.539999 47 H 6.597008 7.853245 3.482984 10.561974 7.675496 48 H 6.056537 6.863734 4.187380 11.335368 6.923875 11 12 13 14 15 11 C 0.000000 12 C 2.527307 0.000000 13 C 3.334506 1.550802 0.000000 14 C 4.770546 2.548943 1.561377 0.000000 15 C 5.833732 3.914754 2.551581 1.533545 0.000000 16 C 5.428555 2.964177 2.519223 1.504762 2.480706 17 C 7.208529 4.782111 4.815555 3.914738 4.671677 18 C 6.613983 4.348040 4.261771 3.671080 4.357304 19 C 10.191438 8.873397 8.896746 8.913699 9.279520 20 C 7.281256 5.302211 5.264769 4.932387 5.493738 21 C 8.277219 6.342646 6.506275 6.140904 6.780647 22 C 9.124287 7.407449 7.565761 7.335710 7.895833 23 C 9.086929 7.585114 7.594527 7.532232 7.944855 24 C 8.185674 6.738324 6.562746 6.588092 6.884449 25 C 7.236400 5.551648 5.312971 5.228987 5.574893 26 C 3.240435 2.506123 1.523123 2.533784 3.003034 27 C 3.588929 3.563031 2.532740 3.624572 3.675303 28 C 4.246077 4.694017 3.802759 4.770273 4.680435 29 C 4.593952 5.048898 4.341795 5.120524 5.127283 30 C 4.321143 4.365858 3.838954 4.415207 4.667868 31 C 3.654696 3.092164 2.552578 3.115176 3.633715 32 H 3.127007 4.448756 5.181242 6.588302 7.550742 33 H 1.080609 2.864684 3.525277 4.844765 5.852379 34 H 4.228362 2.612886 1.929927 2.536979 3.130216 35 H 4.925161 2.758464 2.164589 1.092146 2.157157 36 H 8.140335 5.745045 5.875920 4.952009 5.670026 37 H 8.551407 6.506835 6.800497 6.305865 7.054915 38 H 9.971118 8.271904 8.529006 8.267945 8.875471 39 H 8.406012 7.187993 6.900414 7.063048 7.226819 40 H 6.671159 5.059861 4.591199 4.600703 4.799917 41 H 3.845443 3.805537 2.729194 3.872215 3.824268 42 H 5.420472 6.093657 5.424314 6.172657 6.095981 43 H 4.995802 5.041241 4.682368 5.083077 5.380550 44 H 2.757668 1.090407 2.183207 2.830106 4.241131 45 H 3.311305 1.089474 2.177588 2.737724 4.172791 46 H 5.962930 4.191631 2.756448 2.160426 1.090823 47 H 6.804446 4.716017 3.505977 2.174089 1.092173 48 H 5.817948 4.242229 2.819463 2.172528 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432064 0.000000 18 C 2.227675 1.363745 0.000000 19 C 7.734145 6.611652 5.701361 0.000000 20 C 3.594660 2.534810 1.472623 4.228851 0.000000 21 C 4.717821 3.031818 2.501265 3.717835 1.398057 22 C 5.971156 4.407071 3.771528 2.452559 2.418333 23 C 6.316178 5.201801 4.266669 1.434711 2.794144 24 C 5.532172 4.934312 3.760150 2.454304 2.417465 25 C 4.150523 3.753976 2.484058 3.720373 1.397430 26 C 3.861526 6.242005 5.752530 10.273620 6.754801 27 C 4.881604 7.248095 6.571908 10.538450 7.387211 28 C 6.132587 8.535301 7.922259 11.879580 8.767526 29 C 6.571701 8.977656 8.550279 12.907358 9.545160 30 C 5.856505 8.192200 7.943494 12.700845 9.071446 31 C 4.511819 6.829986 6.585468 11.448762 7.735033 32 H 6.708692 7.883241 6.941232 8.596718 6.968102 33 H 5.715851 7.639330 7.176428 11.125215 7.994657 34 H 2.505663 4.245226 3.222505 7.079023 3.802263 35 H 2.120449 4.264721 4.329267 9.791347 5.697331 36 H 3.491111 1.079133 2.201897 6.600783 2.930565 37 H 4.823563 2.746444 2.724118 4.583346 2.156611 38 H 6.860733 5.074147 4.646185 2.668898 3.401946 39 H 6.173078 5.871990 4.629509 2.672209 3.400690 40 H 3.766219 4.018005 2.680115 4.594712 2.145603 41 H 4.912553 7.164020 6.314261 9.796408 6.944146 42 H 7.637122 10.045044 9.628255 13.928206 10.617622 43 H 6.489858 8.735747 8.628711 13.577582 9.831243 44 H 3.389184 5.145220 4.978984 9.789968 6.073050 45 H 2.551461 3.920214 3.492137 8.027662 4.407946 46 H 2.761925 4.796845 4.202183 8.596083 5.104518 47 H 2.690909 4.480921 4.406200 9.457244 5.600413 48 H 3.434353 5.704198 5.410963 10.255158 6.538516 21 22 23 24 25 21 C 0.000000 22 C 1.383486 0.000000 23 C 2.406330 1.397485 0.000000 24 C 2.780698 2.417883 1.396654 0.000000 25 C 2.407922 2.782533 2.407445 1.384416 0.000000 26 C 8.019363 9.055827 9.010474 7.906721 6.701345 27 C 8.710556 9.615734 9.373402 8.157595 7.076385 28 C 10.091416 10.998985 10.737175 9.503226 8.444410 29 C 10.829540 11.836136 11.702577 10.526019 9.386878 30 C 10.289337 11.394177 11.422260 10.340516 9.114459 31 C 8.930672 10.057735 10.142650 9.109434 7.852664 32 H 7.748244 8.151017 7.826715 7.044433 6.582921 33 H 9.020153 9.952488 9.971002 9.051011 8.020861 34 H 5.125575 6.001265 5.830355 4.707254 3.532745 35 H 6.794488 8.060662 8.386915 7.530303 6.158596 36 H 2.929837 4.248311 5.263256 5.269899 4.273312 37 H 1.084300 2.132837 3.384504 3.864727 3.394563 38 H 2.146714 1.083869 2.151698 3.398588 3.866359 39 H 3.864561 3.398807 2.151043 1.083879 2.146608 40 H 3.387746 3.865442 3.390613 2.142931 1.082930 41 H 8.287133 9.077854 8.702676 7.433055 6.453103 42 H 11.907833 12.903838 12.742997 11.547222 10.429476 43 H 10.999808 12.156873 12.270425 11.237342 9.979066 44 H 7.031505 8.173641 8.474164 7.697827 6.476049 45 H 5.348933 6.434848 6.719148 5.995973 4.816152 46 H 6.457650 7.444803 7.324513 6.168748 4.938731 47 H 6.796305 7.952891 8.107291 7.141709 5.829045 48 H 7.839914 8.942153 8.942908 7.831984 6.550408 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401614 1.384208 0.000000 29 C 2.819040 2.426256 1.383716 0.000000 30 C 2.439840 2.785403 2.380336 1.389173 0.000000 31 C 1.392023 2.375725 2.716027 2.388280 1.381741 32 H 5.611113 5.565279 6.393948 7.183498 7.219715 33 H 3.042811 3.466392 3.852001 3.895732 3.512875 34 H 3.200700 3.615461 4.999278 5.878898 5.635985 35 H 2.748363 4.026679 4.977669 5.028542 4.074053 36 H 7.296479 8.323281 9.605057 10.016815 9.187225 37 H 8.319914 9.150000 10.514179 11.136817 10.472852 38 H 10.032939 10.637574 12.021160 12.827249 12.339012 39 H 8.129705 8.196915 9.492767 10.610184 10.565973 40 H 5.882889 6.142814 7.491945 8.486220 8.306241 41 H 2.144380 1.081202 2.145028 3.400280 3.866462 42 H 3.901654 3.398307 2.140400 1.082983 2.165465 43 H 3.404187 3.867989 3.379521 2.166311 1.083304 44 H 2.716123 3.950528 4.873506 4.922932 3.996147 45 H 3.453905 4.477327 5.691435 6.104982 5.400466 46 H 3.319592 3.663795 4.763815 5.475669 5.252304 47 H 4.012865 4.735663 5.661553 5.993319 5.440113 48 H 2.672644 3.195647 3.950159 4.277119 3.896923 31 32 33 34 35 31 C 0.000000 32 H 6.484005 0.000000 33 H 3.058141 4.158283 0.000000 34 H 4.434141 4.814079 4.817070 0.000000 35 H 2.805518 7.113614 4.799809 3.531270 0.000000 36 H 7.828574 8.693332 8.580020 5.281657 5.211925 37 H 9.094827 8.247952 9.229852 5.663370 6.806598 38 H 10.988888 8.917747 10.803980 7.026459 8.930640 39 H 9.408817 7.054906 9.294860 4.979408 8.067592 40 H 7.100263 6.208683 7.414127 2.736198 5.613587 41 H 3.363488 5.185975 4.004693 3.177916 4.516076 42 H 3.384177 7.961204 4.658173 6.930646 6.036775 43 H 2.129967 8.021506 4.066689 6.552393 4.538888 44 H 2.769787 5.161916 2.731060 3.613383 2.597093 45 H 4.082232 4.579209 3.808989 2.518545 3.043967 46 H 4.256930 7.273062 6.134782 2.689182 3.057148 47 H 4.447970 8.510485 6.798354 3.945929 2.525975 48 H 3.098770 7.810678 5.670059 3.788890 2.475759 36 37 38 39 40 36 H 0.000000 37 H 2.316751 0.000000 38 H 4.714150 2.460141 0.000000 39 H 6.282406 4.948539 4.291514 0.000000 40 H 4.739741 4.288338 4.949277 2.474890 0.000000 41 H 8.239569 8.838492 10.122263 7.367953 5.472494 42 H 11.080138 12.219693 13.899379 11.591309 9.509725 43 H 9.680985 11.097828 13.068696 11.517263 9.215244 44 H 6.043268 7.052841 8.982881 8.205735 6.032081 45 H 4.831073 5.465535 7.258768 6.560958 4.500020 46 H 5.805993 6.889714 8.470691 6.395565 4.056724 47 H 5.370683 6.979153 8.883952 7.560611 5.167430 48 H 6.700246 8.116075 9.932173 8.098309 5.710568 41 42 43 44 45 41 H 0.000000 42 H 4.279978 0.000000 43 H 4.949130 2.532349 0.000000 44 H 4.441468 5.919422 4.469441 0.000000 45 H 4.560397 7.160349 6.041354 1.774011 0.000000 46 H 3.499793 6.437013 6.087615 4.752872 4.375474 47 H 4.900818 6.914187 6.022113 4.939812 4.826444 48 H 3.547522 5.178741 4.598586 4.434847 4.737013 46 47 48 46 H 0.000000 47 H 1.776631 0.000000 48 H 1.771025 1.771518 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338049 0.0735406 0.0655832 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1370616068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0959550416 Hartrees. 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-44707.chk" B after Tr= 0.000212 -0.000063 0.000037 Rot= 1.000000 0.000001 0.000001 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.85D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000939 -0.000000161 2 9 0.000002276 0.000000537 -0.000000425 3 9 0.000001104 -0.000000402 0.000000025 4 8 -0.000001214 -0.000001497 -0.000001639 5 7 -0.000001213 -0.000001568 0.000001338 6 7 -0.000001893 0.000004261 -0.000000021 7 7 -0.000000332 0.000001997 -0.000000500 8 7 0.000001451 -0.000002545 0.000002047 9 7 -0.000001763 0.000001461 -0.000001227 10 6 0.000000201 -0.000002744 -0.000001473 11 6 0.000000397 -0.000001310 0.000003536 12 6 0.000003042 -0.000000804 -0.000001768 13 6 -0.000001155 0.000003249 0.000001138 14 6 0.000002576 -0.000001356 -0.000001894 15 6 -0.000000494 0.000001755 0.000000734 16 6 -0.000002216 0.000001406 -0.000001466 17 6 0.000001185 0.000000120 -0.000000403 18 6 -0.000000680 0.000000345 -0.000000484 19 6 -0.000000653 -0.000000313 -0.000000269 20 6 -0.000000343 0.000000145 0.000000947 21 6 0.000001121 0.000001388 0.000002434 22 6 0.000000259 -0.000000177 -0.000000646 23 6 0.000000825 -0.000000616 0.000001256 24 6 -0.000000498 -0.000000068 0.000000798 25 6 0.000000606 -0.000002011 0.000000142 26 6 -0.000001850 -0.000001029 -0.000000534 27 6 0.000001777 0.000000153 0.000000030 28 6 0.000000175 0.000002550 0.000001068 29 6 -0.000002064 -0.000001543 0.000000683 30 6 0.000000468 -0.000001317 0.000001709 31 6 0.000000197 0.000000940 -0.000001882 32 1 -0.000000434 0.000000669 0.000000675 33 1 -0.000000250 -0.000000067 0.000000156 34 1 0.000001333 -0.000000086 0.000001296 35 1 0.000000154 -0.000002547 0.000000111 36 1 0.000000014 -0.000000338 -0.000000868 37 1 -0.000000750 -0.000000988 -0.000000304 38 1 -0.000001057 -0.000000377 -0.000001082 39 1 0.000000046 0.000000513 -0.000000389 40 1 0.000000544 0.000001010 -0.000001312 41 1 -0.000000440 0.000000403 0.000000066 42 1 0.000000347 0.000000907 0.000000418 43 1 0.000000902 0.000000290 -0.000000005 44 1 -0.000001392 -0.000000338 -0.000000841 45 1 0.000000303 0.000001711 -0.000000696 46 1 0.000000508 0.000000219 0.000000041 47 1 -0.000001013 -0.000001562 -0.000000696 48 1 -0.000000088 0.000000514 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004261 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002903 RMS 0.000000875 Search for a local minimum. Step number 156 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 DE= -2.12D-09 DEPred=-2.65D-09 R= 8.00D-01 Trust test= 8.00D-01 RLast= 7.76D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00000 0.00020 0.00149 0.00241 0.00272 Eigenvalues --- 0.00378 0.00459 0.00830 0.01078 0.01310 Eigenvalues --- 0.01426 0.01490 0.01557 0.01634 0.01786 Eigenvalues --- 0.01921 0.01989 0.02040 0.02074 0.02130 Eigenvalues --- 0.02160 0.02180 0.02216 0.02242 0.02265 Eigenvalues --- 0.02274 0.02326 0.02370 0.02421 0.02473 Eigenvalues --- 0.02805 0.03218 0.03489 0.03847 0.04182 Eigenvalues --- 0.04303 0.04590 0.04763 0.04911 0.05266 Eigenvalues --- 0.05484 0.05579 0.05800 0.05950 0.06655 Eigenvalues --- 0.07292 0.07584 0.08318 0.08563 0.10930 Eigenvalues --- 0.11521 0.12705 0.13240 0.13596 0.14422 Eigenvalues --- 0.14440 0.14686 0.15017 0.15432 0.15623 Eigenvalues --- 0.15656 0.15793 0.15969 0.16087 0.16357 Eigenvalues --- 0.16579 0.17320 0.17898 0.19236 0.19673 Eigenvalues --- 0.20207 0.21028 0.21621 0.22015 0.22274 Eigenvalues --- 0.22500 0.22655 0.22835 0.23390 0.23738 Eigenvalues --- 0.23996 0.24677 0.24951 0.25134 0.25945 Eigenvalues --- 0.26828 0.27792 0.28176 0.28376 0.29734 Eigenvalues --- 0.31123 0.32781 0.33006 0.33075 0.33860 Eigenvalues --- 0.34000 0.34319 0.34617 0.35112 0.35371 Eigenvalues --- 0.35470 0.35529 0.35652 0.35750 0.35808 Eigenvalues --- 0.36075 0.36305 0.36537 0.36894 0.37227 Eigenvalues --- 0.37860 0.38227 0.38354 0.39568 0.40249 Eigenvalues --- 0.40896 0.41385 0.42674 0.43137 0.44321 Eigenvalues --- 0.44451 0.45529 0.46093 0.46628 0.47408 Eigenvalues --- 0.47857 0.47978 0.48755 0.49866 0.50848 Eigenvalues --- 0.51484 0.52113 0.52944 0.55219 0.57002 Eigenvalues --- 0.60278 0.62289 1.21929 Eigenvalue 1 is 5.44D-10 Eigenvector: D62 D56 D61 D60 D59 1 0.25657 0.24121 0.23220 0.22551 0.22130 D55 D54 D58 D57 D5 1 0.21683 0.21015 0.19692 0.19023 0.18518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-8.76579325D-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. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.84539 -0.25961 0.13778 1.96722 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 -0.00000 -0.00001 0.00002 0.00001 3.28313 R2 3.25236 -0.00000 -0.00000 0.00000 -0.00000 3.25236 R3 2.56800 -0.00000 -0.00001 0.00001 -0.00000 2.56800 R4 2.53436 0.00000 0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 0.00000 0.00000 -0.00000 -0.00000 2.65094 R6 1.84004 0.00000 -0.00000 0.00000 -0.00000 1.84004 R7 2.55415 -0.00000 -0.00001 0.00001 0.00000 2.55415 R8 2.54570 -0.00000 -0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 -0.00000 -0.00001 0.00000 -0.00001 2.72666 R10 2.48936 -0.00000 0.00000 -0.00000 -0.00000 2.48936 R11 2.56826 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R12 2.48546 -0.00000 -0.00000 0.00000 0.00000 2.48546 R13 2.45420 0.00000 0.00001 -0.00001 -0.00000 2.45420 R14 2.60921 -0.00000 -0.00000 0.00000 -0.00000 2.60921 R15 2.18567 -0.00000 -0.00000 0.00000 -0.00000 2.18567 R16 2.04181 0.00000 0.00000 -0.00000 0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 0.00000 0.00000 2.04206 R18 2.93059 -0.00000 -0.00001 0.00001 0.00000 2.93059 R19 2.06057 0.00000 -0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 -0.00001 0.00000 -0.00001 2.05880 R21 2.95058 0.00000 0.00000 0.00001 0.00002 2.95059 R22 2.87829 -0.00000 0.00001 -0.00000 0.00000 2.87829 R23 2.89798 -0.00000 -0.00002 0.00001 -0.00000 2.89798 R24 2.84359 0.00000 0.00001 -0.00000 0.00000 2.84359 R25 2.06386 -0.00000 -0.00000 0.00000 -0.00000 2.06386 R26 2.06136 0.00000 -0.00000 0.00000 -0.00000 2.06136 R27 2.06391 0.00000 0.00001 -0.00001 0.00001 2.06391 R28 2.06258 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 -0.00000 0.00000 -0.00001 -0.00000 2.57710 R30 2.03927 -0.00000 -0.00000 0.00000 0.00000 2.03927 R31 2.78286 -0.00000 0.00001 -0.00001 0.00000 2.78286 R32 2.71121 -0.00000 -0.00002 0.00001 -0.00001 2.71120 R33 2.64195 0.00000 0.00001 -0.00000 0.00000 2.64195 R34 2.64076 0.00000 0.00001 -0.00000 0.00000 2.64076 R35 2.61441 -0.00000 -0.00001 0.00000 -0.00001 2.61440 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64086 -0.00000 -0.00001 0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 -0.00000 0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 -0.00000 -0.00000 -0.00001 2.63929 R40 2.61617 -0.00000 -0.00001 0.00000 -0.00000 2.61616 R41 2.04824 0.00000 -0.00000 0.00000 -0.00000 2.04823 R42 2.04644 0.00000 0.00001 -0.00000 0.00000 2.04645 R43 2.62958 0.00000 -0.00000 0.00000 0.00000 2.62958 R44 2.63054 -0.00000 -0.00000 0.00000 0.00000 2.63054 R45 2.61577 -0.00000 -0.00000 0.00000 -0.00000 2.61577 R46 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R47 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R48 2.62516 -0.00000 -0.00000 -0.00000 -0.00001 2.62515 R49 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 -0.00001 0.00001 -0.00001 2.61111 R51 2.04715 -0.00000 -0.00000 0.00000 -0.00000 2.04715 A1 1.55983 -0.00000 0.00000 -0.00001 -0.00000 1.55983 A2 1.87129 0.00000 0.00002 0.00000 0.00002 1.87130 A3 1.91139 -0.00000 -0.00000 0.00000 -0.00000 1.91139 A4 2.10248 0.00000 0.00001 -0.00000 0.00001 2.10249 A5 2.26616 -0.00000 -0.00001 -0.00000 -0.00002 2.26615 A6 1.78736 0.00000 0.00001 -0.00001 -0.00000 1.78735 A7 1.78767 -0.00000 -0.00001 0.00000 -0.00001 1.78766 A8 1.96260 -0.00000 0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 -0.00000 -0.00000 0.00001 0.00000 2.00995 A10 2.12365 0.00000 -0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 -0.00000 0.00000 -0.00001 -0.00000 2.14956 A12 1.92835 0.00000 0.00001 -0.00000 0.00000 1.92835 A13 2.14303 -0.00000 -0.00000 -0.00000 -0.00000 2.14303 A14 2.21181 -0.00000 -0.00000 0.00000 -0.00000 2.21181 A15 1.95290 0.00000 0.00003 -0.00002 0.00002 1.95291 A16 1.91093 -0.00000 0.00001 -0.00001 0.00000 1.91093 A17 1.85399 -0.00000 -0.00002 0.00002 -0.00000 1.85398 A18 1.92481 -0.00000 -0.00004 0.00003 -0.00001 1.92480 A19 1.91804 0.00000 0.00003 -0.00002 0.00001 1.91805 A20 1.90136 0.00000 -0.00001 0.00000 -0.00001 1.90135 A21 1.91806 0.00000 0.00003 -0.00001 0.00001 1.91807 A22 1.92543 -0.00000 -0.00002 0.00002 0.00001 1.92544 A23 1.86602 -0.00000 -0.00001 0.00001 -0.00001 1.86602 A24 1.91940 0.00000 -0.00000 -0.00000 -0.00000 1.91940 A25 1.90638 -0.00000 -0.00001 -0.00000 -0.00001 1.90637 A26 1.92781 0.00000 0.00001 -0.00001 0.00000 1.92782 A27 1.93837 0.00000 0.00002 -0.00000 0.00002 1.93839 A28 1.92828 -0.00000 -0.00000 -0.00001 -0.00001 1.92827 A29 1.88522 0.00000 0.00001 -0.00002 -0.00000 1.88522 A30 1.91050 -0.00000 0.00001 0.00001 0.00002 1.91052 A31 1.90817 -0.00000 -0.00003 0.00003 0.00000 1.90817 A32 1.89249 -0.00000 -0.00001 -0.00001 -0.00002 1.89247 A33 1.91399 -0.00000 0.00000 -0.00001 -0.00001 1.91398 A34 1.93144 0.00000 0.00001 -0.00000 0.00001 1.93145 A35 1.93001 -0.00000 -0.00002 0.00001 -0.00001 1.92999 A36 1.90149 -0.00000 0.00000 0.00000 0.00001 1.90150 A37 1.89357 0.00000 0.00001 -0.00001 0.00000 1.89358 A38 1.89263 -0.00000 -0.00001 0.00001 0.00000 1.89263 A39 1.98377 -0.00000 -0.00000 0.00000 -0.00000 1.98376 A40 2.13781 -0.00000 -0.00001 -0.00000 -0.00001 2.13779 A41 2.16147 0.00000 0.00001 0.00000 0.00001 2.16149 A42 1.92861 0.00000 -0.00000 0.00000 0.00000 1.92862 A43 2.11514 -0.00000 -0.00001 0.00001 -0.00000 2.11514 A44 2.23918 -0.00000 0.00001 -0.00001 -0.00000 2.23918 A45 1.98988 0.00000 -0.00000 0.00001 0.00000 1.98988 A46 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A47 2.21023 -0.00000 0.00000 -0.00001 -0.00001 2.21022 A48 2.11537 0.00000 0.00001 -0.00001 -0.00000 2.11537 A49 2.09193 -0.00000 -0.00001 0.00001 -0.00000 2.09193 A50 2.07588 0.00000 -0.00000 0.00000 0.00000 2.07588 A51 2.10804 -0.00000 -0.00000 -0.00000 -0.00000 2.10804 A52 2.09622 0.00000 0.00001 -0.00001 -0.00000 2.09622 A53 2.07874 0.00000 -0.00000 0.00001 0.00000 2.07874 A54 2.09142 0.00000 0.00000 -0.00000 0.00000 2.09142 A55 2.10214 -0.00000 -0.00001 0.00001 -0.00001 2.10213 A56 2.08959 0.00000 0.00001 -0.00000 0.00001 2.08960 A57 2.09402 -0.00000 -0.00001 -0.00000 -0.00001 2.09401 A58 2.09750 -0.00000 0.00001 -0.00000 0.00001 2.09751 A59 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A60 2.09290 -0.00000 0.00000 -0.00000 0.00000 2.09290 A61 2.08973 0.00000 0.00001 -0.00000 0.00000 2.08973 A62 2.10056 -0.00000 -0.00001 0.00000 -0.00001 2.10055 A63 2.10640 -0.00000 -0.00000 -0.00000 -0.00000 2.10640 A64 2.08100 0.00000 -0.00000 0.00000 0.00000 2.08100 A65 2.09578 0.00000 0.00001 -0.00000 0.00000 2.09578 A66 2.10508 -0.00000 -0.00000 -0.00000 -0.00000 2.10508 A67 2.13234 0.00000 -0.00000 0.00000 0.00000 2.13234 A68 2.04530 0.00000 0.00000 -0.00000 -0.00000 2.04530 A69 2.09118 -0.00000 -0.00000 -0.00000 -0.00000 2.09118 A70 2.09001 0.00000 -0.00000 0.00000 0.00000 2.09001 A71 2.10194 0.00000 0.00001 -0.00000 0.00000 2.10194 A72 2.07174 -0.00000 -0.00001 0.00000 -0.00000 2.07174 A73 2.07410 0.00000 0.00001 -0.00000 0.00000 2.07410 A74 2.13734 -0.00000 -0.00000 0.00000 0.00000 2.13734 A75 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 A76 2.09256 0.00000 0.00001 -0.00001 -0.00000 2.09256 A77 2.12621 -0.00000 -0.00001 0.00001 -0.00000 2.12621 A78 2.07805 0.00000 -0.00000 -0.00000 -0.00000 2.07805 A79 2.12719 -0.00000 -0.00001 0.00001 0.00000 2.12719 A80 2.07795 0.00000 0.00001 -0.00001 0.00000 2.07795 A81 2.07980 -0.00000 -0.00000 0.00000 -0.00000 2.07980 A82 2.05326 0.00000 0.00000 -0.00000 -0.00000 2.05326 A83 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A84 3.13951 -0.00000 0.00001 -0.00002 -0.00001 3.13949 A85 3.14455 -0.00000 -0.00003 0.00001 -0.00002 3.14453 D1 -0.00088 0.00000 0.00000 -0.00001 -0.00001 -0.00089 D2 3.12334 -0.00000 -0.00001 0.00001 0.00000 3.12335 D3 0.00786 -0.00000 -0.00001 0.00001 0.00000 0.00787 D4 -3.11158 0.00000 0.00000 0.00001 0.00001 -3.11156 D5 1.15833 0.00000 -0.00010 0.00005 -0.00004 1.15829 D6 -0.96095 -0.00000 -0.00010 0.00005 -0.00005 -0.96100 D7 -3.05781 -0.00000 -0.00010 0.00005 -0.00005 -3.05787 D8 0.00899 -0.00000 -0.00002 0.00002 -0.00000 0.00898 D9 3.07337 -0.00000 -0.00005 0.00000 -0.00005 3.07333 D10 -0.01113 0.00000 0.00001 -0.00002 -0.00001 -0.01113 D11 3.13154 0.00000 0.00002 -0.00001 0.00001 3.13155 D12 -3.06602 0.00000 0.00004 0.00000 0.00004 -3.06598 D13 0.07665 -0.00000 0.00004 0.00001 0.00005 0.07670 D14 -1.59049 -0.00000 -0.00000 -0.00001 -0.00002 -1.59051 D15 2.55321 -0.00000 0.00002 -0.00003 -0.00002 2.55320 D16 0.50265 0.00000 0.00004 -0.00004 -0.00000 0.50265 D17 1.45627 -0.00000 -0.00004 -0.00003 -0.00007 1.45620 D18 -0.68320 0.00000 -0.00002 -0.00005 -0.00007 -0.68327 D19 -2.73376 0.00000 0.00000 -0.00006 -0.00005 -2.73382 D20 -0.00431 0.00000 0.00003 -0.00001 0.00001 -0.00430 D21 3.13074 -0.00000 -0.00001 0.00001 -0.00001 3.13074 D22 -0.00206 -0.00000 -0.00002 0.00001 -0.00002 -0.00208 D23 -3.13701 0.00000 0.00002 -0.00002 0.00000 -3.13701 D24 0.00781 0.00000 0.00001 0.00001 0.00001 0.00782 D25 -3.13492 0.00000 0.00000 -0.00000 -0.00000 -3.13492 D26 -0.00636 -0.00000 0.00000 0.00000 0.00001 -0.00635 D27 -3.13031 0.00000 0.00001 -0.00001 -0.00000 -3.13031 D28 0.01278 0.00000 -0.00001 0.00000 -0.00000 0.01277 D29 -3.13987 -0.00000 -0.00002 0.00001 -0.00001 -3.13988 D30 0.88827 0.00000 0.00002 0.00005 0.00006 0.88833 D31 3.01115 -0.00000 0.00001 0.00006 0.00008 3.01123 D32 -1.15371 0.00000 0.00002 0.00005 0.00007 -1.15364 D33 3.01982 0.00000 0.00002 0.00005 0.00007 3.01989 D34 -1.14048 -0.00000 0.00002 0.00006 0.00008 -1.14040 D35 0.97785 0.00000 0.00003 0.00005 0.00008 0.97792 D36 -1.16694 -0.00000 0.00000 0.00005 0.00005 -1.16689 D37 0.95594 -0.00000 -0.00000 0.00007 0.00007 0.95601 D38 3.07427 0.00000 0.00001 0.00005 0.00006 3.07433 D39 -1.01740 0.00000 -0.00005 0.00003 -0.00001 -1.01742 D40 1.10610 0.00000 -0.00002 0.00004 0.00001 1.10611 D41 -3.10974 0.00000 -0.00003 0.00001 -0.00002 -3.10977 D42 -3.13588 -0.00000 -0.00007 0.00004 -0.00003 -3.13591 D43 -1.01238 -0.00000 -0.00005 0.00004 -0.00001 -1.01238 D44 1.05496 -0.00000 -0.00005 0.00001 -0.00004 1.05492 D45 1.04185 -0.00000 -0.00007 0.00005 -0.00001 1.04183 D46 -3.11783 0.00000 -0.00004 0.00005 0.00001 -3.11782 D47 -1.05049 0.00000 -0.00005 0.00002 -0.00002 -1.05052 D48 -0.03144 -0.00000 -0.00002 0.00001 -0.00001 -0.03144 D49 -3.13957 0.00000 0.00005 0.00000 0.00005 -3.13952 D50 2.04320 0.00000 -0.00000 0.00000 -0.00000 2.04320 D51 -1.06493 0.00000 0.00006 -0.00001 0.00005 -1.06488 D52 -2.12677 0.00000 -0.00000 -0.00001 -0.00001 -2.12678 D53 1.04829 0.00000 0.00007 -0.00002 0.00004 1.04833 D54 0.99094 -0.00000 -0.00006 0.00006 0.00001 0.99094 D55 3.08912 0.00000 -0.00004 0.00006 0.00002 3.08914 D56 -1.09653 -0.00000 -0.00006 0.00007 0.00002 -1.09651 D57 -1.14293 -0.00000 -0.00007 0.00007 -0.00000 -1.14293 D58 0.95526 -0.00000 -0.00006 0.00007 0.00001 0.95526 D59 3.05279 -0.00000 -0.00007 0.00008 0.00001 3.05280 D60 3.06956 0.00000 -0.00005 0.00006 0.00001 3.06958 D61 -1.11544 0.00000 -0.00004 0.00006 0.00002 -1.11541 D62 0.98210 0.00000 -0.00005 0.00007 0.00002 0.98212 D63 2.39215 -0.00000 0.00000 -0.00001 -0.00001 2.39214 D64 -0.76860 -0.00000 -0.00001 0.00001 0.00000 -0.76859 D65 -1.75115 0.00000 0.00003 -0.00001 0.00002 -1.75113 D66 1.37129 0.00000 0.00002 0.00001 0.00003 1.37132 D67 0.32925 -0.00000 -0.00001 0.00002 0.00002 0.32926 D68 -2.83150 -0.00000 -0.00002 0.00004 0.00003 -2.83147 D69 -0.01316 0.00000 0.00001 -0.00001 -0.00000 -0.01316 D70 3.14044 0.00000 0.00002 -0.00001 0.00000 3.14044 D71 3.10428 -0.00000 -0.00000 -0.00001 -0.00001 3.10427 D72 -0.02530 0.00000 0.00001 -0.00001 -0.00001 -0.02531 D73 2.85358 0.00000 0.00005 -0.00005 -0.00000 2.85357 D74 -0.28896 0.00000 0.00005 -0.00004 0.00001 -0.28896 D75 -0.30060 0.00000 0.00004 -0.00005 -0.00001 -0.30061 D76 2.84004 -0.00000 0.00004 -0.00004 0.00000 2.84005 D77 3.12813 -0.00000 -0.00002 0.00000 -0.00002 3.12811 D78 -0.03434 0.00000 0.00003 -0.00003 0.00001 -0.03433 D79 -0.01252 -0.00000 -0.00002 -0.00001 -0.00003 -0.01255 D80 3.10819 0.00000 0.00004 -0.00004 -0.00000 3.10819 D81 -3.13130 0.00000 0.00001 -0.00001 -0.00000 -3.13131 D82 0.00511 0.00000 0.00004 -0.00002 0.00003 0.00514 D83 0.00936 0.00000 0.00000 0.00000 0.00000 0.00937 D84 -3.13740 0.00000 0.00004 -0.00000 0.00003 -3.13737 D85 0.00665 0.00000 0.00002 0.00001 0.00003 0.00668 D86 3.13843 0.00000 0.00003 -0.00000 0.00003 3.13845 D87 -3.11427 -0.00000 -0.00003 0.00004 0.00000 -3.11427 D88 0.01751 -0.00000 -0.00002 0.00002 0.00000 0.01751 D89 3.14113 -0.00000 -0.00003 0.00001 -0.00002 3.14111 D90 0.00251 -0.00000 -0.00001 0.00000 -0.00001 0.00250 D91 0.00928 -0.00000 -0.00004 0.00002 -0.00002 0.00926 D92 -3.12934 -0.00000 -0.00002 0.00001 -0.00001 -3.12935 D93 3.13896 -0.00000 0.00001 -0.00002 -0.00000 3.13895 D94 -0.00105 -0.00000 0.00000 -0.00001 -0.00000 -0.00106 D95 -0.00562 -0.00000 -0.00001 -0.00001 -0.00001 -0.00563 D96 3.13756 -0.00000 -0.00001 0.00000 -0.00001 3.13754 D97 -0.00039 0.00000 0.00001 0.00001 0.00002 -0.00038 D98 -3.13677 -0.00000 -0.00003 0.00001 -0.00001 -3.13678 D99 3.13961 0.00000 0.00002 -0.00000 0.00002 3.13962 D100 0.00323 -0.00000 -0.00002 0.00000 -0.00002 0.00322 D101 -3.11107 0.00000 0.00006 -0.00001 0.00005 -3.11102 D102 0.01921 0.00000 0.00005 -0.00002 0.00003 0.01924 D103 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D104 3.12896 -0.00000 -0.00002 -0.00001 -0.00003 3.12894 D105 -0.02423 0.00000 -0.00001 -0.00001 -0.00002 -0.02425 D106 3.10851 -0.00000 -0.00005 0.00000 -0.00005 3.10846 D107 -3.13345 0.00000 0.00006 -0.00002 0.00003 -3.13341 D108 -0.00071 0.00000 0.00001 -0.00001 0.00000 -0.00071 D109 -3.14079 0.00000 -0.00001 -0.00001 -0.00001 -3.14080 D110 0.00247 -0.00000 -0.00002 0.00002 -0.00000 0.00246 D111 0.01219 0.00000 0.00001 0.00000 0.00001 0.01220 D112 -3.12773 -0.00000 -0.00001 0.00003 0.00002 -3.12771 D113 -3.14143 0.00000 0.00002 -0.00000 0.00002 -3.14141 D114 -0.00175 -0.00000 -0.00004 0.00003 -0.00002 -0.00177 D115 -0.00150 0.00000 0.00004 -0.00003 0.00001 -0.00149 D116 3.13818 -0.00000 -0.00003 -0.00000 -0.00003 3.13815 D117 -0.00053 -0.00000 -0.00002 0.00002 -0.00000 -0.00054 D118 3.14126 -0.00000 -0.00007 0.00003 -0.00003 3.14123 D119 -3.14017 0.00000 0.00004 -0.00001 0.00003 -3.14014 D120 0.00162 -0.00000 -0.00000 0.00000 0.00000 0.00162 D121 3.13452 -0.00000 -0.00004 0.00001 -0.00003 3.13449 D122 0.00166 -0.00000 -0.00000 -0.00000 -0.00000 0.00165 D123 -0.00727 -0.00000 -0.00000 -0.00000 -0.00000 -0.00727 D124 -3.14013 0.00000 0.00004 -0.00001 0.00003 -3.14011 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000515 0.000006 NO RMS Displacement 0.000091 0.000004 NO Predicted change in Energy=-7.346038D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003720 7.876462 6.631050 2 9 0 -2.037002 10.798961 2.860018 3 9 0 2.342077 9.517119 -0.057523 4 8 0 1.068471 8.393987 4.422415 5 7 0 1.132518 11.116132 5.112533 6 7 0 2.111703 10.809801 5.992405 7 7 0 2.806315 12.410038 4.556599 8 7 0 -0.505575 7.375431 6.475032 9 7 0 3.789837 4.382669 12.017929 10 6 0 3.088099 11.611761 5.619808 11 6 0 1.571616 12.064860 4.262910 12 6 0 -0.112503 10.386901 5.120470 13 6 0 -0.073860 9.166328 4.164593 14 6 0 -1.363284 8.304933 4.347104 15 6 0 -1.347203 7.085037 3.417938 16 6 0 -1.492509 7.846387 5.774461 17 6 0 -2.215671 7.206413 8.006592 18 6 0 -0.890190 7.013056 7.750643 19 6 0 3.003204 4.831856 11.298776 20 6 0 0.112395 6.461195 8.677410 21 6 0 -0.129300 6.399578 10.053039 22 6 0 0.812316 5.864819 10.914095 23 6 0 2.024217 5.386510 10.408649 24 6 0 2.280107 5.453401 9.037270 25 6 0 1.330285 5.986812 8.182920 26 6 0 0.038783 9.658092 2.727447 27 6 0 1.155012 9.346353 1.957279 28 6 0 1.257133 9.832165 0.665154 29 6 0 0.283192 10.631448 0.093097 30 6 0 -0.835639 10.950807 0.852056 31 6 0 -0.934570 10.461760 2.140562 32 1 0 4.037359 11.627673 6.135642 33 1 0 0.962237 12.462187 3.463844 34 1 0 0.964611 8.014141 5.312941 35 1 0 -2.224879 8.931410 4.106350 36 1 0 -2.763544 6.975352 8.907133 37 1 0 -1.054841 6.790629 10.460668 38 1 0 0.620415 5.822416 11.979996 39 1 0 3.222193 5.085355 8.647642 40 1 0 1.524080 6.035888 7.118599 41 1 0 1.941994 8.734645 2.376167 42 1 0 0.407234 10.991427 -0.920748 43 1 0 -1.632894 11.572225 0.462479 44 1 0 -0.928046 11.056514 4.845711 45 1 0 -0.261582 10.050251 6.145843 46 1 0 -0.449608 6.493758 3.603965 47 1 0 -2.225838 6.459106 3.588407 48 1 0 -1.344509 7.398965 2.372592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867877 0.000000 3 F 8.718160 5.415856 0.000000 4 O 4.661399 4.227168 4.790965 0.000000 5 N 5.468987 3.901318 5.545211 2.808992 0.000000 6 N 5.931265 5.198434 6.190778 3.064206 1.351597 7 N 7.655924 5.378818 5.465769 4.377987 2.187430 8 N 2.552666 5.209046 7.441118 2.779986 4.304951 9 N 9.347592 12.609052 13.201331 9.010457 10.004267 10 C 7.217016 5.877392 6.097226 3.983304 2.080209 11 C 6.639613 4.073417 5.074519 3.708625 1.347127 12 C 4.116223 2.997188 5.795955 2.419439 1.442886 13 C 4.041193 2.867287 4.877097 1.402820 2.481063 14 C 2.844473 2.980855 5.882163 2.434551 3.836372 15 C 3.700606 3.818420 5.621801 2.925373 5.026967 16 C 1.737357 4.184274 7.176868 2.947289 4.245015 17 C 1.721077 6.278978 9.546853 5.004224 5.905240 18 C 2.542826 6.290189 8.813929 4.101272 5.280739 19 C 8.193927 11.498811 12.302614 7.982250 9.014499 20 C 3.987574 7.568234 9.518887 4.770194 5.951255 21 C 4.706749 8.644851 10.865093 6.092311 6.945982 22 C 6.078924 9.865726 11.664300 6.971673 7.831791 23 C 6.763895 10.137553 11.256276 6.767080 7.853187 24 C 6.291260 9.239637 9.961572 5.604641 6.984772 25 C 4.976212 7.926456 9.021735 4.472633 5.981330 26 C 5.260146 2.372349 3.616781 2.351836 3.001795 27 C 6.426489 3.621320 2.344721 2.644122 3.617769 28 C 7.587592 4.074733 1.341126 4.027525 4.630690 29 C 7.819115 3.614860 2.345938 4.936181 5.113807 30 C 6.895574 2.344832 3.602871 4.786483 4.696024 31 C 5.579393 1.358925 4.057135 3.673515 3.678814 32 H 7.993360 6.950852 6.758973 4.712342 3.121943 33 H 6.840240 3.482292 4.793476 4.180956 2.135190 34 H 4.183780 4.773022 5.744410 0.973708 3.112990 35 H 2.844928 2.253085 6.207898 3.351847 4.130077 36 H 2.459724 7.191347 10.625113 6.067089 6.835522 37 H 4.432059 8.648772 11.384426 6.598464 7.217830 38 H 6.779726 10.723892 12.708927 7.995672 8.686065 39 H 7.114697 9.685093 9.807907 5.782570 7.296164 40 H 4.911862 7.314622 8.017782 3.610765 5.475993 41 H 6.580319 4.508650 2.587504 2.250826 3.716777 42 H 8.852528 4.506164 2.581155 5.977735 6.077999 43 H 7.320457 2.551358 4.504916 5.751492 5.429414 44 H 4.196258 2.288907 6.091400 3.354744 2.078623 45 H 3.532719 3.809112 6.748706 2.735408 2.036504 46 H 4.195068 4.648446 5.508241 2.566182 5.113241 47 H 3.445529 4.404607 6.596219 3.910474 5.940489 48 H 4.595154 3.503870 4.897240 3.318782 5.240255 6 7 8 9 10 6 N 0.000000 7 N 2.259377 0.000000 8 N 4.344879 6.324261 0.000000 9 N 8.968338 11.003518 7.624362 0.000000 10 C 1.317314 1.359066 5.620711 9.679264 0.000000 11 C 2.204091 1.315251 5.585602 11.138980 2.084752 12 C 2.426151 3.595906 3.325402 9.942535 3.463159 13 C 3.289162 4.355541 2.954966 9.974289 4.253913 14 C 4.588781 5.855026 2.475423 10.038943 5.689437 15 C 5.697875 6.848643 3.184100 10.375539 6.709051 16 C 4.671153 6.386704 1.298706 8.881521 5.931604 17 C 5.980596 8.012523 2.301884 7.754385 7.296150 18 C 5.149567 7.279663 1.380734 6.857939 6.443239 19 C 8.042895 10.145174 6.484582 1.156608 8.844489 20 C 5.487882 7.721853 2.463368 5.385436 6.688203 21 C 6.400071 8.657616 3.727734 4.825800 7.561219 22 C 7.096780 9.339898 4.870736 3.504404 8.138551 23 C 6.994494 9.175408 5.082224 2.591311 7.925818 24 C 6.163650 8.291448 4.244913 3.508572 7.089238 25 C 5.354456 7.522414 2.866274 4.830110 6.426469 26 C 4.035267 4.310248 4.421681 11.323142 4.634749 27 C 4.397633 4.343896 5.201171 11.523764 4.720488 28 C 5.483217 4.918206 6.549608 12.845119 5.573867 29 C 6.178762 5.427005 7.207836 13.912060 6.274795 30 C 5.927047 5.396000 6.671590 13.755442 6.209994 31 C 4.923171 4.860787 5.338268 12.523488 5.441463 32 H 2.097041 2.149637 6.231774 9.335558 1.080478 33 H 3.231915 2.144168 6.090716 12.101500 3.144947 34 H 3.097290 4.825748 1.979862 8.131811 4.188823 35 H 5.088370 6.133229 3.314775 10.929819 6.140242 36 H 6.853224 8.915509 3.342694 7.703626 8.157483 37 H 6.793094 9.019109 4.065585 5.629763 7.990069 38 H 7.934053 10.162763 5.829608 3.481315 8.947512 39 H 6.407242 8.400034 4.884766 3.489244 7.195814 40 H 4.940026 6.988402 2.515562 5.645371 5.981880 41 H 4.172799 4.360029 4.963744 10.738612 4.484702 42 H 7.122491 6.145680 8.282887 14.917340 7.095824 43 H 6.721858 6.096748 7.418539 14.650056 6.991951 44 H 3.258197 3.982596 4.047659 10.873791 4.127583 45 H 2.496586 4.184052 2.706023 9.111360 3.733013 46 H 5.558163 6.819891 3.003915 9.655277 6.540102 47 H 6.597122 7.853252 3.483039 10.562044 7.675569 48 H 6.056587 6.863679 4.187407 11.335435 6.923877 11 12 13 14 15 11 C 0.000000 12 C 2.527293 0.000000 13 C 3.334478 1.550804 0.000000 14 C 4.770511 2.548948 1.561386 0.000000 15 C 5.833705 3.914767 2.551601 1.533543 0.000000 16 C 5.428550 2.964174 2.519223 1.504763 2.480719 17 C 7.208551 4.782104 4.815556 3.914737 4.671693 18 C 6.614038 4.348038 4.261776 3.671082 4.357336 19 C 10.191623 8.873422 8.896771 8.913710 9.279573 20 C 7.281359 5.302222 5.264784 4.932398 5.493783 21 C 8.277326 6.342654 6.506288 6.140912 6.780686 22 C 9.124435 7.407470 7.565782 7.335719 7.895874 23 C 9.087096 7.585138 7.594550 7.532244 7.944905 24 C 8.185833 6.738348 6.562772 6.588111 6.884513 25 C 7.236531 5.551668 5.312994 5.229005 5.574953 26 C 3.240332 2.506114 1.523124 2.533795 3.003056 27 C 3.588840 3.563019 2.532739 3.624587 3.675344 28 C 4.245901 4.693983 3.802756 4.770302 4.680502 29 C 4.593697 5.048847 4.341790 5.120559 5.127357 30 C 4.320869 4.365807 3.838954 4.415248 4.667936 31 C 3.654485 3.092127 2.552581 3.115208 3.633760 32 H 3.127003 4.448758 5.181252 6.588355 7.550826 33 H 1.080610 2.864662 3.525228 4.844683 5.852296 34 H 4.228397 2.612893 1.929938 2.537025 3.130296 35 H 4.925078 2.758446 2.164593 1.092145 2.157155 36 H 8.140363 5.745042 5.875923 4.952008 5.670037 37 H 8.551491 6.506834 6.800503 6.305865 7.054942 38 H 9.971274 8.271927 8.529026 8.267950 8.875503 39 H 8.406174 7.188013 6.900437 7.063067 7.226888 40 H 6.671261 5.059865 4.591211 4.600720 4.799987 41 H 3.845427 3.805536 2.729191 3.872223 3.824306 42 H 5.420180 6.093594 5.424309 6.172701 6.096075 43 H 4.995483 5.041176 4.682369 5.083128 5.380633 44 H 2.757668 1.090406 2.183199 2.830059 4.241091 45 H 3.311299 1.089471 2.177593 2.737762 4.172833 46 H 5.962946 4.191656 2.756468 2.160420 1.090823 47 H 6.804417 4.716034 3.506002 2.174097 1.092176 48 H 5.817874 4.242220 2.819466 2.172516 1.091470 16 17 18 19 20 16 C 0.000000 17 C 2.432065 0.000000 18 C 2.227672 1.363743 0.000000 19 C 7.734138 6.611630 5.701351 0.000000 20 C 3.594661 2.534805 1.472625 4.228839 0.000000 21 C 4.717820 3.031810 2.501267 3.717821 1.398059 22 C 5.971153 4.407058 3.771526 2.452546 2.418329 23 C 6.316175 5.201786 4.266664 1.434706 2.794137 24 C 5.532173 4.934306 3.760149 2.454301 2.417462 25 C 4.150526 3.753975 2.484060 3.720368 1.397432 26 C 3.861531 6.242008 5.752539 10.273657 6.754822 27 C 4.881612 7.248106 6.571925 10.538503 7.387242 28 C 6.132606 8.535318 7.922281 11.879636 8.767560 29 C 6.571725 8.977672 8.550298 12.907400 9.545188 30 C 5.856532 8.192214 7.943511 12.700875 9.071468 31 C 4.511839 6.829994 6.585480 11.448789 7.735052 32 H 6.708801 7.883425 6.941446 8.597125 6.968387 33 H 5.715797 7.639295 7.176431 11.125360 7.994710 34 H 2.505709 4.245277 3.222553 7.079055 3.802310 35 H 2.120433 4.264691 4.329243 9.791332 5.697315 36 H 3.491113 1.079133 2.201896 6.600751 2.930556 37 H 4.823559 2.746433 2.724118 4.583333 2.156613 38 H 6.860726 5.074127 4.646179 2.668887 3.401940 39 H 6.173077 5.871984 4.629507 2.672214 3.400686 40 H 3.766221 4.018009 2.680119 4.594712 2.145607 41 H 4.912557 7.164033 6.314280 9.796473 6.944182 42 H 7.637153 10.045066 9.628279 13.928249 10.617653 43 H 6.489894 8.735765 8.628729 13.577603 9.831264 44 H 3.389116 5.145136 4.978917 9.789951 6.073004 45 H 2.551494 3.920238 3.492146 8.027652 4.407948 46 H 2.761937 4.796872 4.202228 8.596158 5.104581 47 H 2.690938 4.480952 4.406248 9.457304 5.600472 48 H 3.434356 5.704205 5.410985 10.255214 6.538556 21 22 23 24 25 21 C 0.000000 22 C 1.383483 0.000000 23 C 2.406326 1.397483 0.000000 24 C 2.780698 2.417881 1.396651 0.000000 25 C 2.407927 2.782533 2.407441 1.384414 0.000000 26 C 8.019380 9.055854 9.010507 7.906759 6.701378 27 C 8.710584 9.615772 9.373448 8.157646 7.076429 28 C 10.091444 10.999023 10.737224 9.503283 8.444460 29 C 10.829558 11.836162 11.702614 10.526067 9.386921 30 C 10.289348 11.394194 11.422287 10.340555 9.114496 31 C 8.930682 10.057752 10.142675 9.109468 7.852696 32 H 7.748550 8.151381 7.827097 7.044787 6.583230 33 H 9.020209 9.952587 9.971124 9.051129 8.020949 34 H 5.125620 6.001309 5.830390 4.707287 3.532784 35 H 6.794464 8.060641 8.386901 7.530301 6.158594 36 H 2.929822 4.248288 5.263234 5.269885 4.273305 37 H 1.084301 2.132837 3.384502 3.864728 3.394567 38 H 2.146707 1.083867 2.151698 3.398586 3.866358 39 H 3.864561 3.398806 2.151043 1.083879 2.146603 40 H 3.387753 3.865445 3.390613 2.142934 1.082933 41 H 8.287169 9.077902 8.702732 7.433114 6.453151 42 H 11.907852 12.903864 12.743036 11.547273 10.429524 43 H 10.999814 12.156884 12.270446 11.237377 9.979102 44 H 7.031451 8.173606 8.474142 7.697811 6.476025 45 H 5.348934 6.434853 6.719142 5.995963 4.816146 46 H 6.457710 7.444865 7.324584 6.168832 4.938810 47 H 6.796358 7.952941 8.107351 7.141785 5.829119 48 H 7.839948 8.942191 8.942959 7.832050 6.550467 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401611 1.384207 0.000000 29 C 2.819035 2.426255 1.383714 0.000000 30 C 2.439839 2.785405 2.380334 1.389170 0.000000 31 C 1.392024 2.375726 2.716023 2.388274 1.381738 32 H 5.611030 5.565165 6.393727 7.183216 7.219455 33 H 3.042695 3.466312 3.851837 3.895464 3.512557 34 H 3.200705 3.615454 4.999271 5.878895 5.635992 35 H 2.748382 4.026704 4.977711 5.028594 4.074111 36 H 7.296482 8.323293 9.605074 10.016830 9.187238 37 H 8.319920 9.150017 10.514194 11.136820 10.472849 38 H 10.032964 10.637611 12.021196 12.827271 12.339024 39 H 8.129744 8.196969 9.492828 10.610237 10.566016 40 H 5.882915 6.142851 7.491992 8.486263 8.306279 41 H 2.144380 1.081201 2.145029 3.400279 3.866462 42 H 3.901649 3.398305 2.140398 1.082983 2.165460 43 H 3.404187 3.867991 3.379519 2.166308 1.083304 44 H 2.716134 3.950547 4.873510 4.922918 3.996122 45 H 3.453902 4.477307 5.691398 6.104941 5.400437 46 H 3.319611 3.663833 4.763878 5.475735 5.252362 47 H 4.012888 4.735707 5.661628 5.993402 5.440189 48 H 2.672653 3.195686 3.950234 4.277202 3.896994 31 32 33 34 35 31 C 0.000000 32 H 6.483834 0.000000 33 H 3.057885 4.158280 0.000000 34 H 4.434154 4.814171 4.817082 0.000000 35 H 2.805565 7.113613 4.799678 3.531302 0.000000 36 H 7.828581 8.693535 8.579989 5.281708 5.211894 37 H 9.094825 8.248234 9.229882 5.663414 6.806563 38 H 10.988901 8.918127 10.804084 7.026503 8.930612 39 H 9.408853 7.055251 9.294989 4.979427 8.067594 40 H 7.100293 6.208933 7.414191 2.736219 5.613590 41 H 3.363489 5.185925 4.004689 3.177900 4.516092 42 H 3.384169 7.960858 4.657876 6.930640 6.036837 43 H 2.129965 8.021198 4.066317 6.552402 4.538959 44 H 2.769767 5.161918 2.731052 3.613376 2.597017 45 H 4.082222 4.579221 3.808975 2.518535 3.043990 46 H 4.256968 7.273193 6.134743 2.689270 3.057143 47 H 4.448019 8.510590 6.798259 3.946025 2.525976 48 H 3.098806 7.810699 5.669931 3.788948 2.475754 36 37 38 39 40 36 H 0.000000 37 H 2.316735 0.000000 38 H 4.714119 2.460137 0.000000 39 H 6.282394 4.948540 4.291514 0.000000 40 H 4.739743 4.288343 4.949278 2.474889 0.000000 41 H 8.239583 8.838517 10.122311 7.368014 5.472533 42 H 11.080160 12.219697 13.899399 11.591366 9.509775 43 H 9.681002 11.097819 13.068699 11.517302 9.215284 44 H 6.043185 7.052772 8.982846 8.205724 6.032050 45 H 4.831102 5.465539 7.258777 6.560936 4.499995 46 H 5.806016 6.889762 8.470746 6.395654 4.056814 47 H 5.370706 6.979192 8.883990 7.560694 5.167519 48 H 6.700249 8.116093 9.932202 8.098384 5.710636 41 42 43 44 45 41 H 0.000000 42 H 4.279976 0.000000 43 H 4.949130 2.532344 0.000000 44 H 4.441493 5.919397 4.469395 0.000000 45 H 4.560376 7.160296 6.041318 1.774002 0.000000 46 H 3.499832 6.437098 6.087687 4.752849 4.375515 47 H 4.900860 6.914295 6.022209 4.939761 4.826500 48 H 3.547557 5.178848 4.598673 4.434797 4.737032 46 47 48 46 H 0.000000 47 H 1.776637 0.000000 48 H 1.771025 1.771520 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338085 0.0735396 0.0655826 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1355755642 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0944688578 Hartrees. 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-44707.chk" B after Tr= 0.000028 -0.000004 0.000008 Rot= 1.000000 0.000000 0.000001 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002310 -0.000001595 -0.000001426 2 9 0.000000857 -0.000001023 -0.000000921 3 9 0.000001049 -0.000000357 -0.000000719 4 8 -0.000000302 -0.000001632 0.000000088 5 7 0.000000543 -0.000002706 -0.000000610 6 7 -0.000002906 0.000001671 -0.000001764 7 7 -0.000001305 -0.000000046 -0.000001306 8 7 0.000002274 -0.000002632 0.000001409 9 7 -0.000001298 0.000000505 -0.000001194 10 6 0.000001893 -0.000000362 0.000001354 11 6 0.000000085 0.000002436 0.000002106 12 6 0.000001215 -0.000002190 0.000000119 13 6 -0.000003973 0.000001654 -0.000000082 14 6 0.000004173 0.000002677 0.000001878 15 6 0.000000616 0.000002734 0.000001922 16 6 -0.000005283 0.000001283 -0.000001294 17 6 -0.000000481 0.000000092 -0.000000438 18 6 0.000001151 -0.000000724 0.000001546 19 6 0.000001891 -0.000000611 0.000001735 20 6 -0.000000119 0.000001628 0.000000115 21 6 -0.000001040 -0.000000411 -0.000001708 22 6 -0.000000762 0.000001112 0.000000203 23 6 0.000000354 -0.000000980 0.000002091 24 6 0.000000443 -0.000000681 -0.000001812 25 6 -0.000000770 0.000001050 -0.000000271 26 6 -0.000001059 -0.000000005 -0.000000506 27 6 -0.000000090 0.000000923 0.000000328 28 6 0.000001304 0.000000894 0.000001326 29 6 -0.000000025 -0.000000064 -0.000001309 30 6 -0.000000595 0.000000231 0.000001847 31 6 0.000000227 -0.000000517 0.000001301 32 1 -0.000000413 0.000000436 0.000000780 33 1 0.000000550 -0.000000142 0.000000411 34 1 -0.000000984 0.000000663 -0.000000011 35 1 -0.000000004 -0.000001435 -0.000002122 36 1 0.000000277 0.000000012 -0.000001028 37 1 -0.000000212 -0.000000988 -0.000000295 38 1 -0.000000271 -0.000000247 0.000000260 39 1 0.000000264 0.000000122 0.000000147 40 1 -0.000000351 -0.000000220 0.000000260 41 1 -0.000000193 -0.000000124 -0.000000076 42 1 0.000000173 0.000000200 -0.000000489 43 1 0.000000468 -0.000000272 -0.000000312 44 1 -0.000001085 0.000000730 -0.000001029 45 1 0.000000015 -0.000000359 0.000000904 46 1 0.000000572 -0.000000638 -0.000000282 47 1 0.000000840 0.000000014 -0.000000233 48 1 -0.000000022 -0.000000107 -0.000000895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005283 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005056 RMS 0.000000808 Search for a local minimum. Step number 157 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 DE= -1.12D-10 DEPred=-7.35D-10 R= 1.53D-01 Trust test= 1.53D-01 RLast= 3.36D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00169 0.00209 0.00246 0.00287 Eigenvalues --- 0.00398 0.00752 0.00926 0.01105 0.01388 Eigenvalues --- 0.01469 0.01544 0.01652 0.01773 0.01903 Eigenvalues --- 0.01987 0.01998 0.02050 0.02106 0.02169 Eigenvalues --- 0.02175 0.02210 0.02232 0.02242 0.02278 Eigenvalues --- 0.02336 0.02344 0.02428 0.02469 0.02562 Eigenvalues --- 0.02868 0.03508 0.03647 0.04216 0.04320 Eigenvalues --- 0.04597 0.04677 0.04789 0.05059 0.05401 Eigenvalues --- 0.05478 0.05614 0.05791 0.06047 0.06499 Eigenvalues --- 0.07608 0.07836 0.08334 0.08828 0.10476 Eigenvalues --- 0.11552 0.13105 0.13410 0.13872 0.14468 Eigenvalues --- 0.14582 0.14634 0.15159 0.15524 0.15584 Eigenvalues --- 0.15694 0.15766 0.15901 0.16048 0.16597 Eigenvalues --- 0.16744 0.17867 0.18264 0.19368 0.19751 Eigenvalues --- 0.20452 0.21180 0.21495 0.21986 0.22276 Eigenvalues --- 0.22530 0.22725 0.22936 0.23240 0.23784 Eigenvalues --- 0.23843 0.24475 0.24961 0.25360 0.26002 Eigenvalues --- 0.27663 0.27861 0.28094 0.28406 0.30210 Eigenvalues --- 0.31641 0.32551 0.33121 0.33193 0.33768 Eigenvalues --- 0.34006 0.34484 0.34697 0.35290 0.35391 Eigenvalues --- 0.35441 0.35526 0.35617 0.35682 0.35812 Eigenvalues --- 0.36267 0.36362 0.36511 0.37030 0.37457 Eigenvalues --- 0.37639 0.38079 0.38467 0.40045 0.40098 Eigenvalues --- 0.40963 0.41464 0.42707 0.43013 0.44104 Eigenvalues --- 0.44421 0.45483 0.46071 0.46275 0.47360 Eigenvalues --- 0.47449 0.48009 0.48716 0.49925 0.50403 Eigenvalues --- 0.51729 0.52297 0.52425 0.55254 0.56599 Eigenvalues --- 0.59968 0.62192 1.22547 Eigenvalue 1 is 1.00D-09 Eigenvector: D5 D6 D7 D41 D17 1 -0.25569 -0.25182 -0.22945 0.19539 -0.17727 D13 D62 D44 D12 D47 1 0.17665 -0.17548 0.17519 0.17471 0.17415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-6.97675830D-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. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52403 0.50554 -0.02957 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28313 -0.00000 -0.00001 -0.00001 -0.00001 3.28311 R2 3.25236 0.00000 0.00000 -0.00000 -0.00000 3.25236 R3 2.56800 -0.00000 0.00000 0.00000 0.00000 2.56800 R4 2.53436 0.00000 0.00000 0.00000 0.00000 2.53436 R5 2.65094 -0.00000 0.00000 0.00001 0.00001 2.65095 R6 1.84004 -0.00000 0.00000 -0.00000 -0.00000 1.84004 R7 2.55415 -0.00000 -0.00000 -0.00001 -0.00001 2.55414 R8 2.54570 0.00000 0.00000 0.00000 0.00001 2.54571 R9 2.72666 0.00000 0.00000 -0.00000 0.00000 2.72666 R10 2.48936 0.00000 0.00000 -0.00000 -0.00000 2.48936 R11 2.56826 0.00000 0.00000 0.00001 0.00001 2.56827 R12 2.48546 -0.00000 -0.00000 -0.00000 -0.00000 2.48546 R13 2.45420 0.00000 0.00000 0.00000 0.00000 2.45420 R14 2.60921 -0.00000 0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 -0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R18 2.93059 -0.00000 -0.00000 -0.00001 -0.00001 2.93058 R19 2.06057 0.00000 0.00000 0.00000 0.00001 2.06057 R20 2.05880 0.00000 0.00000 -0.00000 -0.00000 2.05880 R21 2.95059 -0.00001 -0.00001 -0.00002 -0.00002 2.95057 R22 2.87829 -0.00000 -0.00000 -0.00001 -0.00001 2.87828 R23 2.89798 -0.00000 0.00000 -0.00001 -0.00001 2.89797 R24 2.84359 -0.00000 -0.00000 -0.00001 -0.00001 2.84358 R25 2.06386 -0.00000 0.00000 -0.00000 -0.00000 2.06385 R26 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 0.00000 0.00000 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 0.00000 0.00000 0.00000 0.00000 2.57710 R30 2.03927 -0.00000 -0.00000 -0.00000 -0.00000 2.03927 R31 2.78286 -0.00000 -0.00000 -0.00000 -0.00000 2.78285 R32 2.71120 0.00000 0.00000 -0.00001 -0.00000 2.71120 R33 2.64195 -0.00000 -0.00000 0.00000 0.00000 2.64195 R34 2.64076 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 R35 2.61440 0.00000 0.00000 -0.00000 -0.00000 2.61440 R36 2.04903 -0.00000 -0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R38 2.04821 0.00000 0.00000 -0.00000 0.00000 2.04821 R39 2.63929 0.00000 0.00000 -0.00000 0.00000 2.63929 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61617 R41 2.04823 0.00000 0.00000 -0.00000 -0.00000 2.04823 R42 2.04645 -0.00000 -0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 0.00000 -0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 -0.00000 -0.00000 -0.00001 -0.00001 2.63054 R45 2.61577 0.00000 0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 0.00000 0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 0.00000 0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 0.00000 0.00000 -0.00000 0.00000 2.04654 R50 2.61111 -0.00000 0.00000 -0.00001 -0.00000 2.61110 R51 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 0.00000 0.00000 0.00000 0.00000 1.55983 A2 1.87130 -0.00000 -0.00001 -0.00001 -0.00002 1.87129 A3 1.91139 -0.00000 0.00000 -0.00000 -0.00000 1.91139 A4 2.10249 -0.00000 -0.00001 0.00000 -0.00000 2.10248 A5 2.26615 0.00000 0.00001 0.00000 0.00001 2.26616 A6 1.78735 0.00000 0.00000 0.00001 0.00001 1.78736 A7 1.78766 -0.00000 0.00000 -0.00000 0.00000 1.78767 A8 1.96260 0.00000 0.00000 0.00000 0.00000 1.96260 A9 2.00995 -0.00000 -0.00000 -0.00000 -0.00001 2.00995 A10 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A11 2.14956 0.00000 0.00000 0.00000 0.00001 2.14957 A12 1.92835 0.00000 -0.00000 0.00000 -0.00000 1.92835 A13 2.14303 0.00000 0.00000 -0.00000 0.00000 2.14303 A14 2.21181 -0.00000 -0.00000 0.00000 0.00000 2.21181 A15 1.95291 0.00000 -0.00001 0.00002 0.00001 1.95292 A16 1.91093 0.00000 -0.00000 0.00001 0.00000 1.91094 A17 1.85398 -0.00000 0.00000 -0.00000 -0.00000 1.85398 A18 1.92480 -0.00000 0.00001 -0.00001 -0.00000 1.92480 A19 1.91805 -0.00000 -0.00000 -0.00001 -0.00002 1.91804 A20 1.90135 0.00000 0.00000 -0.00000 0.00000 1.90135 A21 1.91807 -0.00000 -0.00001 0.00000 -0.00000 1.91806 A22 1.92544 -0.00000 -0.00000 -0.00001 -0.00001 1.92542 A23 1.86602 0.00000 0.00000 -0.00000 0.00000 1.86602 A24 1.91940 0.00000 0.00000 0.00001 0.00001 1.91940 A25 1.90637 0.00000 0.00001 -0.00000 0.00000 1.90637 A26 1.92782 -0.00000 -0.00000 0.00001 0.00001 1.92782 A27 1.93839 -0.00000 -0.00001 0.00000 -0.00000 1.93839 A28 1.92827 0.00000 0.00000 0.00001 0.00001 1.92829 A29 1.88522 0.00000 0.00000 0.00001 0.00001 1.88523 A30 1.91052 -0.00000 -0.00001 0.00000 -0.00000 1.91051 A31 1.90817 -0.00000 0.00000 -0.00002 -0.00002 1.90815 A32 1.89247 0.00000 0.00001 -0.00001 0.00000 1.89247 A33 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A34 1.93145 -0.00000 -0.00001 0.00001 0.00000 1.93145 A35 1.92999 0.00000 0.00001 -0.00000 0.00000 1.93000 A36 1.90150 -0.00000 -0.00000 -0.00000 -0.00001 1.90149 A37 1.89358 -0.00000 -0.00000 0.00000 -0.00000 1.89358 A38 1.89263 -0.00000 -0.00000 -0.00000 -0.00000 1.89263 A39 1.98376 -0.00000 0.00000 -0.00000 -0.00000 1.98376 A40 2.13779 0.00000 0.00001 -0.00001 -0.00000 2.13779 A41 2.16149 -0.00000 -0.00001 0.00001 0.00001 2.16149 A42 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A43 2.11514 -0.00000 0.00000 -0.00001 -0.00001 2.11514 A44 2.23918 -0.00000 0.00000 0.00000 0.00001 2.23918 A45 1.98988 -0.00000 -0.00000 -0.00000 -0.00001 1.98987 A46 2.08302 -0.00000 -0.00000 0.00000 0.00000 2.08303 A47 2.21022 0.00000 0.00000 -0.00000 0.00000 2.21022 A48 2.11537 0.00000 0.00000 0.00000 0.00000 2.11537 A49 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A50 2.07588 0.00000 -0.00000 -0.00000 -0.00000 2.07588 A51 2.10804 0.00000 0.00000 0.00000 0.00000 2.10804 A52 2.09622 -0.00000 0.00000 0.00001 0.00001 2.09622 A53 2.07874 -0.00000 -0.00000 -0.00001 -0.00001 2.07873 A54 2.09142 0.00000 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Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000443 0.000006 NO RMS Displacement 0.000095 0.000004 NO Predicted change in Energy=-6.695253D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003697 7.876509 6.631082 2 9 0 -2.037012 10.798926 2.859946 3 9 0 2.342076 9.516967 -0.057530 4 8 0 1.068456 8.394044 4.422465 5 7 0 1.132522 11.116198 5.112500 6 7 0 2.111656 10.809891 5.992429 7 7 0 2.806327 12.410137 4.556665 8 7 0 -0.505556 7.375490 6.475065 9 7 0 3.789833 4.382464 12.017837 10 6 0 3.088068 11.611856 5.619886 11 6 0 1.571648 12.064947 4.262910 12 6 0 -0.112513 10.386990 5.120421 13 6 0 -0.073873 9.166382 4.164598 14 6 0 -1.363281 8.304993 4.347141 15 6 0 -1.347210 7.085091 3.417986 16 6 0 -1.492491 7.846451 5.774497 17 6 0 -2.215646 7.206459 8.006622 18 6 0 -0.890163 7.013102 7.750672 19 6 0 3.003197 4.831712 11.298728 20 6 0 0.112420 6.461217 8.677424 21 6 0 -0.129314 6.399469 10.053041 22 6 0 0.812299 5.864676 10.914080 23 6 0 2.024224 5.386429 10.408627 24 6 0 2.280143 5.453436 9.037258 25 6 0 1.330333 5.986905 8.182929 26 6 0 0.038782 9.658080 2.727436 27 6 0 1.155013 9.346307 1.957285 28 6 0 1.257136 9.832057 0.665136 29 6 0 0.283192 10.631309 0.093040 30 6 0 -0.835640 10.950699 0.851985 31 6 0 -0.934569 10.461712 2.140512 32 1 0 4.037296 11.627782 6.135779 33 1 0 0.962310 12.462263 3.463808 34 1 0 0.964546 8.014203 5.312988 35 1 0 -2.224891 8.931447 4.106385 36 1 0 -2.763521 6.975411 8.907165 37 1 0 -1.054881 6.790442 10.460684 38 1 0 0.620368 5.822182 11.979972 39 1 0 3.222244 5.085437 8.647621 40 1 0 1.524147 6.036058 7.118618 41 1 0 1.941989 8.734611 2.376196 42 1 0 0.407227 10.991230 -0.920827 43 1 0 -1.632903 11.572083 0.462372 44 1 0 -0.928041 11.056608 4.845618 45 1 0 -0.261625 10.050369 6.145799 46 1 0 -0.449608 6.493817 3.603997 47 1 0 -2.225835 6.459152 3.588477 48 1 0 -1.344543 7.399009 2.372636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867902 0.000000 3 F 8.718138 5.415856 0.000000 4 O 4.661358 4.227156 4.790973 0.000000 5 N 5.469002 3.901359 5.545248 2.808981 0.000000 6 N 5.931226 5.198463 6.190861 3.064208 1.351593 7 N 7.655937 5.378921 5.465964 4.378038 2.187431 8 N 2.552659 5.209065 7.441084 2.779952 4.304972 9 N 9.347594 12.609126 13.201273 9.010457 10.004407 10 C 7.216989 5.877462 6.097386 3.983336 2.080211 11 C 6.639656 4.073517 5.074639 3.708664 1.347130 12 C 4.116255 2.997187 5.795958 2.419435 1.442886 13 C 4.041186 2.867269 4.877097 1.402824 2.481066 14 C 2.844460 2.980833 5.882149 2.434532 3.836363 15 C 3.700578 3.818350 5.621749 2.925368 5.026954 16 C 1.737350 4.184282 7.176842 2.947253 4.245018 17 C 1.721075 6.279013 9.546822 5.004184 5.905271 18 C 2.542828 6.290224 8.813894 4.101238 5.280777 19 C 8.193929 11.498886 12.302573 7.982257 9.014633 20 C 3.987574 7.568277 9.518844 4.770168 5.951314 21 C 4.706753 8.644949 10.865091 6.092320 6.946129 22 C 6.078928 9.865823 11.664291 6.971684 7.831945 23 C 6.763899 10.137620 11.256235 6.767081 7.853302 24 C 6.291258 9.239658 9.961491 5.604612 6.984815 25 C 4.976208 7.926456 9.021648 4.472582 5.981331 26 C 5.260145 2.372343 3.616782 2.351837 3.001817 27 C 6.426473 3.621314 2.344722 2.644128 3.617790 28 C 7.587580 4.074731 1.341128 4.027530 4.630722 29 C 7.819115 3.614860 2.345940 4.936185 5.113850 30 C 6.895584 2.344832 3.602871 4.786480 4.696066 31 C 5.579408 1.358925 4.057134 3.673510 3.678850 32 H 7.993307 6.950921 6.759171 4.712379 3.121944 33 H 6.840320 3.482423 4.793573 4.180992 2.135193 34 H 4.183693 4.772991 5.744419 0.973708 3.113002 35 H 2.844913 2.253083 6.207915 3.351841 4.130087 36 H 2.459718 7.191379 10.625082 6.067050 6.835550 37 H 4.432073 8.648915 11.384466 6.598498 7.218031 38 H 6.779729 10.724016 12.708941 7.995697 8.686258 39 H 7.114692 9.685086 9.807793 5.782527 7.296170 40 H 4.911855 7.314578 8.017658 3.610678 5.475921 41 H 6.580289 4.508642 2.587504 2.250836 3.716793 42 H 8.852526 4.506165 2.581157 5.977739 6.078051 43 H 7.320473 2.551360 4.504915 5.751488 5.429466 44 H 4.196339 2.288910 6.091389 3.354744 2.078629 45 H 3.532722 3.809090 6.748709 2.735399 2.036503 46 H 4.195050 4.648378 5.508150 2.566178 5.113230 47 H 3.445492 4.404549 6.596167 3.910460 5.940479 48 H 4.595124 3.503772 4.897204 3.318804 5.240249 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344864 6.324279 0.000000 9 N 8.968480 11.003632 7.624362 0.000000 10 C 1.317314 1.359069 5.620699 9.679378 0.000000 11 C 2.204090 1.315250 5.585643 11.139110 2.084755 12 C 2.426144 3.595911 3.325459 9.942685 3.463160 13 C 3.289168 4.355596 2.954980 9.974340 4.253948 14 C 4.588755 5.855062 2.475425 10.038944 5.689440 15 C 5.697863 6.848692 3.184092 10.375492 6.709072 16 C 4.671119 6.386720 1.298708 8.881523 5.931585 17 C 5.980572 8.012533 2.301879 7.754390 7.296123 18 C 5.149557 7.279678 1.380732 6.857939 6.443222 19 C 8.043026 10.145280 6.484588 1.156606 8.844592 20 C 5.487905 7.721881 2.463366 5.385438 6.688206 21 C 6.400182 8.657729 3.727746 4.825810 7.561308 22 C 7.096909 9.340018 4.870745 3.504417 8.138654 23 C 6.994597 9.175490 5.082230 2.591308 7.925891 24 C 6.163682 8.291458 4.244908 3.508560 7.089239 25 C 5.354433 7.522384 2.866262 4.830102 6.426422 26 C 4.035301 4.310360 4.421679 11.323164 4.634830 27 C 4.397685 4.344039 5.201148 11.523746 4.720599 28 C 5.483285 4.918383 6.549586 12.845094 5.574005 29 C 6.178833 5.427191 7.207824 13.912059 6.274937 30 C 5.927103 5.396160 6.671589 13.755470 6.210111 31 C 4.923209 4.860912 5.338275 12.523530 5.441552 32 H 2.097042 2.149643 6.231742 9.335656 1.080479 33 H 3.231912 2.144167 6.090777 12.101630 3.144950 34 H 3.097316 4.825807 1.979792 8.131837 4.188870 35 H 5.088354 6.133286 3.314779 10.929832 6.140261 36 H 6.853194 8.915509 3.342690 7.703642 8.157445 37 H 6.793249 9.019276 4.065611 5.629773 7.990205 38 H 7.934220 10.162926 5.829620 3.481340 8.947657 39 H 6.407247 8.400008 4.884755 3.489224 7.195785 40 H 4.939934 6.988310 2.515538 5.645357 5.981770 41 H 4.172854 4.360162 4.963709 10.738573 4.484814 42 H 7.122575 6.145885 8.282871 14.917333 7.095985 43 H 6.721919 6.096912 7.418543 14.650101 6.992074 44 H 3.258191 3.982593 4.047743 10.873972 4.127581 45 H 2.496569 4.184039 2.706085 9.111547 3.732997 46 H 5.558163 6.819936 3.003915 9.655225 6.540128 47 H 6.597101 7.853297 3.483019 10.561960 7.675581 48 H 6.056594 6.863754 4.187407 11.335399 6.923926 11 12 13 14 15 11 C 0.000000 12 C 2.527303 0.000000 13 C 3.334528 1.550799 0.000000 14 C 4.770551 2.548940 1.561373 0.000000 15 C 5.833745 3.914754 2.551585 1.533540 0.000000 16 C 5.428586 2.964202 2.519221 1.504759 2.480709 17 C 7.208597 4.782165 4.815562 3.914729 4.671668 18 C 6.614086 4.348112 4.261792 3.671082 4.357320 19 C 10.191749 8.873570 8.896828 8.913718 9.279540 20 C 7.281419 5.302316 5.264810 4.932398 5.493762 21 C 8.277471 6.342819 6.506354 6.140928 6.780656 22 C 9.124584 7.407637 7.565849 7.335733 7.895842 23 C 9.087203 7.585274 7.594601 7.532252 7.944878 24 C 8.185868 6.738425 6.562788 6.588104 6.884490 25 C 7.236531 5.551713 5.312990 5.228992 5.574938 26 C 3.240426 2.506108 1.523119 2.533786 3.003016 27 C 3.588940 3.563015 2.532738 3.624576 3.675305 28 C 4.246020 4.693980 3.802754 4.770290 4.680451 29 C 4.593828 5.048845 4.341784 5.120547 5.127294 30 C 4.320994 4.365802 3.838942 4.415233 4.667868 31 C 3.654594 3.092122 2.552568 3.115196 3.633701 32 H 3.127007 4.448757 5.181289 6.588352 7.550850 33 H 1.080610 2.864676 3.525282 4.844744 5.852346 34 H 4.228446 2.612902 1.929930 2.536967 3.130255 35 H 4.925142 2.758444 2.164593 1.092145 2.157139 36 H 8.140403 5.745097 5.875926 4.951997 5.670013 37 H 8.551693 6.507044 6.800601 6.305900 7.054917 38 H 9.971464 8.272123 8.529110 8.267970 8.875466 39 H 8.406171 7.188060 6.900434 7.063052 7.226867 40 H 6.671194 5.059848 4.591169 4.600695 4.799983 41 H 3.845514 3.805536 2.729195 3.872209 3.824274 42 H 5.420320 6.093596 5.424303 6.172686 6.096004 43 H 4.995613 5.041175 4.682355 5.083110 5.380555 44 H 2.757669 1.090409 2.183197 2.830071 4.241083 45 H 3.311296 1.089471 2.177577 2.737728 4.172808 46 H 5.962979 4.191655 2.756456 2.160420 1.090823 47 H 6.804460 4.716025 3.505988 2.174097 1.092176 48 H 5.817928 4.242199 2.819457 2.172517 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432062 0.000000 18 C 2.227675 1.363745 0.000000 19 C 7.734145 6.611634 5.701353 0.000000 20 C 3.594662 2.534807 1.472623 4.228844 0.000000 21 C 4.717833 3.031806 2.501268 3.717825 1.398059 22 C 5.971165 4.407056 3.771526 2.452551 2.418331 23 C 6.316182 5.201791 4.266667 1.434706 2.794142 24 C 5.532170 4.934310 3.760147 2.454301 2.417463 25 C 4.150518 3.753979 2.484055 3.720369 1.397430 26 C 3.861525 6.242010 5.752542 10.273686 6.754828 27 C 4.881593 7.248087 6.571904 10.538497 7.387220 28 C 6.132589 8.535302 7.922261 11.879624 8.767536 29 C 6.571715 8.977671 8.550293 12.907409 9.545181 30 C 5.856529 8.192227 7.943521 12.700910 9.071480 31 C 4.511842 6.830013 6.585498 11.448836 7.735074 32 H 6.708766 7.883364 6.941398 8.597207 6.968357 33 H 5.715860 7.639374 7.176505 11.125489 7.994789 34 H 2.505627 4.245202 3.222492 7.079084 3.802278 35 H 2.120430 4.264682 4.329246 9.791350 5.697319 36 H 3.491108 1.079133 2.201900 6.600762 2.930564 37 H 4.823588 2.746428 2.724128 4.583333 2.156617 38 H 6.860741 5.074121 4.646178 2.668895 3.401941 39 H 6.173068 5.871989 4.629503 2.672214 3.400686 40 H 3.766204 4.018015 2.680113 4.594710 2.145603 41 H 4.912528 7.163998 6.314243 9.796446 6.944142 42 H 7.637141 10.045063 9.628271 13.928253 10.617643 43 H 6.489894 8.735787 8.628748 13.577652 9.831286 44 H 3.389178 5.145243 4.979028 9.790128 6.073130 45 H 2.551500 3.920291 3.492230 8.027834 4.408066 46 H 2.761936 4.796858 4.202220 8.596124 5.104566 47 H 2.690924 4.480912 4.406216 9.457236 5.600430 48 H 3.434349 5.704182 5.410976 10.255193 6.538543 21 22 23 24 25 21 C 0.000000 22 C 1.383483 0.000000 23 C 2.406328 1.397485 0.000000 24 C 2.780697 2.417880 1.396652 0.000000 25 C 2.407923 2.782532 2.407444 1.384415 0.000000 26 C 8.019432 9.055903 9.010531 7.906743 6.701346 27 C 8.710604 9.615789 9.373439 8.157597 7.076367 28 C 10.091465 10.999038 10.737209 9.503226 8.444393 29 C 10.829601 11.836201 11.702620 10.526027 9.386869 30 C 10.289413 11.394257 11.422317 10.340537 9.114463 31 C 8.930755 10.057823 10.142716 9.109463 7.852675 32 H 7.748602 8.151451 7.827144 7.044765 6.583158 33 H 9.020372 9.952749 9.971239 9.051171 8.020961 34 H 5.125622 6.001323 5.830408 4.707283 3.532747 35 H 6.794488 8.060665 8.386917 7.530299 6.158584 36 H 2.929810 4.248285 5.263245 5.269903 4.273324 37 H 1.084300 2.132832 3.384501 3.864726 3.394567 38 H 2.146706 1.083867 2.151700 3.398586 3.866357 39 H 3.864560 3.398806 2.151044 1.083879 2.146604 40 H 3.387749 3.865441 3.390613 2.142932 1.082931 41 H 8.287166 9.077895 8.702703 7.433048 6.453074 42 H 11.907893 12.903901 12.743037 11.547226 10.429466 43 H 10.999893 12.156961 12.270488 11.237368 9.979078 44 H 7.031655 8.173810 8.474307 7.697911 6.476094 45 H 5.349123 6.435048 6.719311 5.996075 4.816220 46 H 6.457682 7.444833 7.324557 6.168813 4.938802 47 H 6.796289 7.952868 8.107292 7.141744 5.829094 48 H 7.839929 8.942171 8.942943 7.832036 6.550459 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401611 1.384207 0.000000 29 C 2.819035 2.426255 1.383714 0.000000 30 C 2.439835 2.785401 2.380332 1.389169 0.000000 31 C 1.392020 2.375722 2.716021 2.388273 1.381737 32 H 5.611117 5.565294 6.393892 7.183381 7.219586 33 H 3.042793 3.466400 3.851943 3.895597 3.512701 34 H 3.200695 3.615456 4.999273 5.878890 5.635976 35 H 2.748402 4.026722 4.977730 5.028613 4.074128 36 H 7.296483 8.323273 9.605058 10.016828 9.187250 37 H 8.320010 9.150075 10.514257 11.136909 10.472960 38 H 10.033034 10.637648 12.021234 12.827336 12.339114 39 H 8.129703 8.196893 9.492740 10.610164 10.565967 40 H 5.882842 6.142750 7.491884 8.486169 8.306201 41 H 2.144379 1.081199 2.145027 3.400276 3.866457 42 H 3.901648 3.398305 2.140398 1.082983 2.165461 43 H 3.404182 3.867986 3.379516 2.166306 1.083303 44 H 2.716123 3.950533 4.873495 4.922902 3.996106 45 H 3.453888 4.477300 5.691393 6.104934 5.400422 46 H 3.319555 3.663764 4.763793 5.475642 5.252275 47 H 4.012858 4.735672 5.661581 5.993346 5.440132 48 H 2.672616 3.195664 3.950191 4.277130 3.896905 31 32 33 34 35 31 C 0.000000 32 H 6.483928 0.000000 33 H 3.058017 4.158284 0.000000 34 H 4.434134 4.814221 4.817126 0.000000 35 H 2.805584 7.113624 4.799772 3.531251 0.000000 36 H 7.828598 8.693460 8.580064 5.281636 5.211879 37 H 9.094942 8.248329 9.230108 5.663431 6.806609 38 H 10.988997 8.918239 10.804289 7.026528 8.930643 39 H 9.408820 7.055206 9.294987 4.979422 8.067582 40 H 7.100229 6.208806 7.414136 2.736149 5.613565 41 H 3.363483 5.186059 4.004754 3.177912 4.516103 42 H 3.384168 7.961048 4.658012 6.930637 6.036854 43 H 2.129964 8.021335 4.066469 6.552383 4.538969 44 H 2.769755 5.161912 2.731061 3.613385 2.597035 45 H 4.082204 4.579198 3.808980 2.518539 3.043946 46 H 4.256897 7.273226 6.134779 2.689248 3.057133 47 H 4.447973 8.510599 6.798320 3.945967 2.525960 48 H 3.098728 7.810759 5.669989 3.788935 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.316697 0.000000 38 H 4.714105 2.460127 0.000000 39 H 6.282415 4.948538 4.291516 0.000000 40 H 4.739766 4.288343 4.949275 2.474886 0.000000 41 H 8.239548 8.838550 10.122323 7.367923 5.472417 42 H 11.080156 12.219785 13.899463 11.591285 9.509674 43 H 9.681023 11.097947 13.068806 11.517262 9.215213 44 H 6.043287 7.053030 8.983084 8.205789 6.032055 45 H 4.831148 5.465767 7.258998 6.561021 4.500006 46 H 5.806006 6.889738 8.470708 6.395637 4.056823 47 H 5.370667 6.979119 8.883906 7.560660 5.167520 48 H 6.700224 8.116081 9.932178 8.098370 5.710636 41 42 43 44 45 41 H 0.000000 42 H 4.279975 0.000000 43 H 4.949124 2.532343 0.000000 44 H 4.441485 5.919383 4.469383 0.000000 45 H 4.560377 7.160292 6.041304 1.774007 0.000000 46 H 3.499770 6.436996 6.087592 4.752850 4.375517 47 H 4.900826 6.914229 6.022140 4.939765 4.826474 48 H 3.547554 5.178768 4.598566 4.434766 4.737002 46 47 48 46 H 0.000000 47 H 1.776633 0.000000 48 H 1.771026 1.771519 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338055 0.0735389 0.0655826 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1315821385 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0904757248 Hartrees. 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-44707.chk" B after Tr= -0.000111 -0.000002 0.000001 Rot= 1.000000 -0.000000 -0.000002 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000276 -0.000000633 0.000000379 2 9 0.000000792 -0.000000068 -0.000000989 3 9 0.000000366 0.000000326 0.000000106 4 8 -0.000001791 0.000000861 -0.000001897 5 7 -0.000001240 0.000001758 -0.000000856 6 7 0.000000336 -0.000001096 -0.000000569 7 7 0.000000069 -0.000001274 -0.000000232 8 7 0.000003028 -0.000001310 -0.000000704 9 7 0.000001525 -0.000000979 0.000002586 10 6 -0.000001025 0.000002258 0.000000416 11 6 0.000000028 -0.000001575 0.000002110 12 6 -0.000000996 -0.000001572 0.000000589 13 6 0.000003074 0.000000295 0.000000160 14 6 -0.000000636 0.000000930 -0.000000764 15 6 0.000000509 -0.000000688 -0.000000244 16 6 -0.000003598 0.000000057 0.000000596 17 6 0.000000138 0.000000013 0.000000224 18 6 -0.000002479 0.000000336 0.000001162 19 6 -0.000000520 0.000000912 -0.000002595 20 6 -0.000001294 -0.000000219 0.000001561 21 6 0.000000111 0.000001308 -0.000000462 22 6 -0.000000310 -0.000000881 -0.000000396 23 6 -0.000001173 0.000000507 0.000001237 24 6 0.000000512 0.000000204 -0.000000461 25 6 0.000000438 -0.000001056 0.000000202 26 6 0.000000737 -0.000000084 -0.000001079 27 6 0.000000181 0.000001154 -0.000000270 28 6 0.000001605 -0.000000126 0.000000563 29 6 0.000000231 -0.000000358 -0.000001288 30 6 -0.000000955 0.000000562 -0.000000104 31 6 -0.000002271 0.000000824 0.000000884 32 1 -0.000000519 0.000000412 0.000000110 33 1 -0.000000040 0.000000126 0.000000395 34 1 0.000001374 -0.000000839 0.000001731 35 1 0.000000283 0.000000173 -0.000001309 36 1 0.000000301 -0.000000785 -0.000000904 37 1 -0.000000385 -0.000000358 -0.000000718 38 1 -0.000000217 -0.000000336 0.000000090 39 1 0.000000192 -0.000000015 0.000000111 40 1 0.000000312 0.000000533 -0.000000866 41 1 0.000000889 -0.000000576 0.000000734 42 1 0.000000256 0.000000479 -0.000000180 43 1 0.000000206 0.000000319 -0.000000210 44 1 0.000000447 -0.000000164 -0.000000140 45 1 -0.000000334 0.000000780 0.000001687 46 1 0.000000791 -0.000000311 -0.000000279 47 1 0.000000732 0.000000393 -0.000000049 48 1 0.000000041 -0.000000214 -0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003598 RMS 0.000001005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003083 RMS 0.000000675 Search for a local minimum. Step number 158 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 DE= -2.36D-10 DEPred=-6.70D-10 R= 3.53D-01 Trust test= 3.53D-01 RLast= 3.35D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00195 0.00249 0.00278 0.00347 Eigenvalues --- 0.00471 0.00683 0.00990 0.01304 0.01344 Eigenvalues --- 0.01450 0.01565 0.01578 0.01732 0.01911 Eigenvalues --- 0.01943 0.02032 0.02052 0.02091 0.02125 Eigenvalues --- 0.02180 0.02187 0.02228 0.02245 0.02252 Eigenvalues --- 0.02331 0.02367 0.02464 0.02505 0.02597 Eigenvalues --- 0.02898 0.03524 0.03695 0.04292 0.04417 Eigenvalues --- 0.04513 0.04766 0.04827 0.05002 0.05440 Eigenvalues --- 0.05503 0.05531 0.05870 0.06248 0.06986 Eigenvalues --- 0.07289 0.08056 0.08308 0.08947 0.10967 Eigenvalues --- 0.11602 0.13111 0.13450 0.14461 0.14577 Eigenvalues --- 0.14683 0.15192 0.15267 0.15545 0.15687 Eigenvalues --- 0.15741 0.15824 0.15973 0.16042 0.16792 Eigenvalues --- 0.17664 0.18074 0.18683 0.19494 0.20230 Eigenvalues --- 0.20508 0.21145 0.21686 0.21932 0.22284 Eigenvalues --- 0.22553 0.22683 0.23050 0.23269 0.23708 Eigenvalues --- 0.24062 0.24507 0.24956 0.25600 0.25991 Eigenvalues --- 0.27628 0.28017 0.28432 0.28732 0.30412 Eigenvalues --- 0.31810 0.32703 0.32971 0.33202 0.33858 Eigenvalues --- 0.34262 0.34521 0.34801 0.35107 0.35391 Eigenvalues --- 0.35442 0.35510 0.35592 0.35677 0.35864 Eigenvalues --- 0.36197 0.36317 0.36449 0.36805 0.37225 Eigenvalues --- 0.37744 0.38081 0.38439 0.39645 0.40169 Eigenvalues --- 0.41355 0.41559 0.42500 0.42916 0.44428 Eigenvalues --- 0.44598 0.45513 0.46214 0.46430 0.47280 Eigenvalues --- 0.47650 0.48378 0.48738 0.49603 0.50835 Eigenvalues --- 0.52011 0.52520 0.53094 0.55250 0.56703 Eigenvalues --- 0.59350 0.62537 1.24293 Eigenvalue 1 is 1.83D-08 Eigenvector: D13 D16 D14 D15 D12 1 0.42182 0.30153 0.28893 0.28484 0.23074 D25 D11 D9 D73 D75 1 -0.21696 0.20739 -0.19701 0.14401 0.13811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-4.13745089D-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. RFO-DIIS uses 6 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07278 0.00149 0.00881 0.00668 0.03709 RFO-DIIS coefs: 0.87315 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 -0.00000 0.00000 -0.00000 3.28311 R2 3.25236 0.00000 0.00000 -0.00000 0.00000 3.25236 R3 2.56800 -0.00000 -0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 -0.00000 -0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55414 0.00000 0.00000 0.00000 0.00000 2.55414 R8 2.54571 -0.00000 -0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 -0.00000 0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 0.00000 0.00000 -0.00000 0.00000 2.48936 R11 2.56827 -0.00000 -0.00000 0.00000 -0.00000 2.56827 R12 2.48546 -0.00000 -0.00000 -0.00000 -0.00000 2.48546 R13 2.45420 0.00000 0.00000 0.00000 0.00001 2.45421 R14 2.60921 0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R18 2.93058 0.00000 0.00000 0.00000 0.00000 2.93059 R19 2.06057 -0.00000 -0.00000 0.00000 -0.00000 2.06057 R20 2.05880 0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95057 0.00000 0.00001 -0.00000 0.00001 2.95057 R22 2.87828 0.00000 0.00001 0.00000 0.00001 2.87829 R23 2.89797 0.00000 0.00000 -0.00000 0.00000 2.89797 R24 2.84358 0.00000 0.00001 0.00000 0.00001 2.84359 R25 2.06385 0.00000 0.00000 0.00000 0.00000 2.06386 R26 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 0.00000 0.00000 2.06258 R29 2.57710 -0.00000 -0.00000 -0.00000 -0.00000 2.57710 R30 2.03927 -0.00000 -0.00000 -0.00000 -0.00000 2.03926 R31 2.78285 0.00000 0.00000 -0.00000 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.885190D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003722 7.876493 6.631070 2 9 0 -2.037028 10.798929 2.859948 3 9 0 2.342092 9.517034 -0.057511 4 8 0 1.068444 8.394029 4.422448 5 7 0 1.132516 11.116156 5.112540 6 7 0 2.111649 10.809809 5.992458 7 7 0 2.806364 12.410034 4.556692 8 7 0 -0.505579 7.375476 6.475049 9 7 0 3.789875 4.382570 12.017828 10 6 0 3.088082 11.611748 5.619912 11 6 0 1.571671 12.064886 4.262947 12 6 0 -0.112528 10.386964 5.120442 13 6 0 -0.073882 9.166371 4.164597 14 6 0 -1.363294 8.304978 4.347123 15 6 0 -1.347198 7.085072 3.417974 16 6 0 -1.492520 7.846435 5.774481 17 6 0 -2.215668 7.206452 8.006612 18 6 0 -0.890187 7.013098 7.750661 19 6 0 3.003233 4.831794 11.298710 20 6 0 0.112405 6.461227 8.677413 21 6 0 -0.129305 6.399518 10.053035 22 6 0 0.812320 5.864741 10.914072 23 6 0 2.024238 5.386484 10.408612 24 6 0 2.280136 5.453454 9.037236 25 6 0 1.330310 5.986898 8.182909 26 6 0 0.038774 9.658094 2.727440 27 6 0 1.155016 9.346345 1.957295 28 6 0 1.257143 9.832105 0.665150 29 6 0 0.283189 10.631343 0.093049 30 6 0 -0.835650 10.950719 0.851992 31 6 0 -0.934583 10.461725 2.140517 32 1 0 4.037314 11.627643 6.135799 33 1 0 0.962341 12.462226 3.463851 34 1 0 0.964564 8.014203 5.312981 35 1 0 -2.224900 8.931429 4.106345 36 1 0 -2.763540 6.975394 8.907153 37 1 0 -1.054867 6.790503 10.460677 38 1 0 0.620407 5.822270 11.979968 39 1 0 3.222231 5.085446 8.647594 40 1 0 1.524107 6.036029 7.118592 41 1 0 1.941997 8.734653 2.376209 42 1 0 0.407225 10.991273 -0.920814 43 1 0 -1.632915 11.572102 0.462378 44 1 0 -0.928041 11.056595 4.845628 45 1 0 -0.261659 10.050345 6.145820 46 1 0 -0.449580 6.493819 3.603981 47 1 0 -2.225807 6.459115 3.588477 48 1 0 -1.344548 7.398983 2.372622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867905 0.000000 3 F 8.718155 5.415858 0.000000 4 O 4.661373 4.227163 4.790966 0.000000 5 N 5.468987 3.901386 5.545241 2.808969 0.000000 6 N 5.931205 5.198487 6.190840 3.064181 1.351594 7 N 7.655922 5.378945 5.465882 4.377977 2.187431 8 N 2.552661 5.209062 7.441092 2.779959 4.304936 9 N 9.347600 12.609093 13.201235 9.010427 10.004287 10 C 7.216969 5.877485 6.097333 3.983287 2.080210 11 C 6.639643 4.073544 5.074590 3.708621 1.347127 12 C 4.116244 2.997207 5.795959 2.419438 1.442886 13 C 4.041193 2.867280 4.877099 1.402822 2.481059 14 C 2.844472 2.980839 5.882157 2.434533 3.836359 15 C 3.700596 3.818376 5.621770 2.925348 5.026945 16 C 1.737349 4.184282 7.176858 2.947268 4.245004 17 C 1.721075 6.279010 9.546835 5.004195 5.905234 18 C 2.542826 6.290218 8.813902 4.101245 5.280729 19 C 8.193934 11.498853 12.302533 7.982224 9.014515 20 C 3.987574 7.568265 9.518843 4.770164 5.951245 21 C 4.706758 8.644925 10.865075 6.092306 6.946032 22 C 6.078933 9.865796 11.664265 6.971663 7.831837 23 C 6.763901 10.137593 11.256208 6.767055 7.853197 24 C 6.291256 9.239637 9.961473 5.604592 6.984731 25 C 4.976205 7.926445 9.021646 4.472575 5.981269 26 C 5.260154 2.372344 3.616784 2.351836 3.001819 27 C 6.426488 3.621316 2.344723 2.644122 3.617777 28 C 7.587595 4.074733 1.341128 4.027525 4.630723 29 C 7.819124 3.614861 2.345941 4.936182 5.113872 30 C 6.895589 2.344832 3.602874 4.786480 4.696096 31 C 5.579411 1.358923 4.057138 3.673512 3.678872 32 H 7.993286 6.950943 6.759108 4.712327 3.121943 33 H 6.840314 3.482452 4.793523 4.180956 2.135190 34 H 4.183733 4.773011 5.744413 0.973709 3.112957 35 H 2.844942 2.253078 6.207902 3.351840 4.130098 36 H 2.459720 7.191379 10.625094 6.067059 6.835515 37 H 4.432076 8.648885 11.384445 6.598482 7.217929 38 H 6.779738 10.723985 12.708910 7.995674 8.686142 39 H 7.114689 9.685068 9.807776 5.782507 7.296094 40 H 4.911846 7.314571 8.017665 3.610677 5.475882 41 H 6.580305 4.508645 2.587507 2.250824 3.716762 42 H 8.852535 4.506165 2.581160 5.977736 6.078075 43 H 7.320479 2.551361 4.504916 5.751490 5.429502 44 H 4.196344 2.288924 6.091371 3.354742 2.078626 45 H 3.532706 3.809103 6.748723 2.735428 2.036504 46 H 4.195080 4.648392 5.508157 2.566141 5.113196 47 H 3.445503 4.404587 6.596196 3.910433 5.940466 48 H 4.595134 3.503805 4.897244 3.318799 5.240264 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344816 6.324226 0.000000 9 N 8.968329 11.003455 7.624356 0.000000 10 C 1.317314 1.359068 5.620646 9.679197 0.000000 11 C 2.204088 1.315249 5.585600 11.138967 2.084752 12 C 2.426144 3.595909 3.325433 9.942607 3.463159 13 C 3.289150 4.355560 2.954972 9.974298 4.253919 14 C 4.588740 5.855036 2.475422 10.038931 5.689417 15 C 5.697829 6.848648 3.184079 10.375476 6.709026 16 C 4.671095 6.386693 1.298711 8.881522 5.931558 17 C 5.980525 8.012492 2.301881 7.754399 7.296076 18 C 5.149497 7.279619 1.380734 6.857942 6.443159 19 C 8.042878 10.145111 6.484580 1.156607 8.844417 20 C 5.487816 7.721792 2.463364 5.385440 6.688111 21 C 6.400064 8.657612 3.727742 4.825812 7.561183 22 C 7.096777 9.339880 4.870740 3.504417 8.138508 23 C 6.994463 9.175345 5.082222 2.591311 7.925738 24 C 6.163570 8.291333 4.244900 3.508566 7.089108 25 C 5.354348 7.522291 2.866256 4.830106 6.426325 26 C 4.035295 4.310324 4.421679 11.323128 4.634807 27 C 4.397660 4.343962 5.201155 11.523709 4.720547 28 C 5.483275 4.918323 6.549591 12.845056 5.573970 29 C 6.178846 5.427178 7.207825 13.912022 6.274937 30 C 5.927126 5.396172 6.671588 13.755434 6.210129 31 C 4.923225 4.860915 5.338272 12.523494 5.441561 32 H 2.097042 2.149640 6.231685 9.335448 1.080478 33 H 3.231910 2.144165 6.090742 12.101501 3.144946 34 H 3.097242 4.825716 1.979822 8.131796 4.188778 35 H 5.088359 6.133280 3.314787 10.929831 6.140259 36 H 6.853149 8.915473 3.342691 7.703653 8.157402 37 H 6.793131 9.019162 4.065605 5.629777 7.990083 38 H 7.934080 10.162779 5.829616 3.481336 8.947501 39 H 6.407143 8.399882 4.884748 3.489231 7.195656 40 H 4.939875 6.988237 2.515531 5.645365 5.981697 41 H 4.172806 4.360053 4.963716 10.738533 4.484729 42 H 7.122592 6.145878 8.282873 14.917297 7.095991 43 H 6.721952 6.096944 7.418542 14.650066 6.992105 44 H 3.258196 3.982595 4.047731 10.873904 4.127585 45 H 2.496577 4.184044 2.706069 9.111481 3.733005 46 H 5.558101 6.819855 3.003912 9.655214 6.540047 47 H 6.597060 7.853256 3.482988 10.561933 7.675531 48 H 6.056587 6.863735 4.187401 11.335389 6.923907 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334502 1.550799 0.000000 14 C 4.770535 2.548941 1.561376 0.000000 15 C 5.833723 3.914754 2.551585 1.533541 0.000000 16 C 5.428566 2.964191 2.519224 1.504763 2.480709 17 C 7.208560 4.782137 4.815559 3.914736 4.671677 18 C 6.614035 4.348077 4.261783 3.671083 4.357317 19 C 10.191611 8.873492 8.896784 8.913703 9.279520 20 C 7.281343 5.302268 5.264791 4.932394 5.493753 21 C 8.277368 6.342750 6.506324 6.140923 6.780654 22 C 9.124466 7.407563 7.565813 7.335726 7.895835 23 C 9.087083 7.585204 7.594563 7.532239 7.944860 24 C 8.185767 6.738370 6.562756 6.588089 6.884462 25 C 7.236456 5.551672 5.312969 5.228982 5.574911 26 C 3.240401 2.506113 1.523123 2.533790 3.003032 27 C 3.588885 3.563012 2.532739 3.624584 3.675326 28 C 4.245984 4.693985 3.802757 4.770297 4.680473 29 C 4.593831 5.048860 4.341790 5.120549 5.127312 30 C 4.321016 4.365821 3.838950 4.415235 4.667888 31 C 3.654606 3.092138 2.552577 3.115199 3.633722 32 H 3.127004 4.448756 5.181258 6.588325 7.550794 33 H 1.080609 2.864673 3.525261 4.844735 5.852339 34 H 4.228379 2.612890 1.929936 2.536997 3.130268 35 H 4.925142 2.758458 2.164595 1.092145 2.157139 36 H 8.140370 5.745072 5.875924 4.952005 5.670021 37 H 8.551589 6.506969 6.800567 6.305894 7.054919 38 H 9.971337 8.272044 8.529072 8.267964 8.875464 39 H 8.406073 7.188012 6.900404 7.063035 7.226832 40 H 6.671138 5.059823 4.591155 4.600680 4.799943 41 H 3.845435 3.805524 2.729190 3.872217 3.824290 42 H 5.420328 6.093612 5.424310 6.172688 6.096023 43 H 4.995651 5.041199 4.682366 5.083114 5.380579 44 H 2.757667 1.090408 2.183194 2.830079 4.241095 45 H 3.311296 1.089473 2.177593 2.737738 4.172814 46 H 5.962925 4.191638 2.756442 2.160423 1.090823 47 H 6.804441 4.716022 3.505986 2.174094 1.092176 48 H 5.817930 4.242218 2.819473 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227676 1.363744 0.000000 19 C 7.734142 6.611643 5.701355 0.000000 20 C 3.594663 2.534809 1.472624 4.228845 0.000000 21 C 4.717833 3.031814 2.501269 3.717829 1.398058 22 C 5.971163 4.407065 3.771528 2.452554 2.418330 23 C 6.316179 5.201797 4.266667 1.434707 2.794142 24 C 5.532165 4.934312 3.760147 2.454301 2.417464 25 C 4.150515 3.753979 2.484056 3.720369 1.397432 26 C 3.861532 6.242013 5.752541 10.273649 6.754818 27 C 4.881607 7.248096 6.571909 10.538458 7.387215 28 C 6.132601 8.535311 7.922266 11.879584 8.767531 29 C 6.571721 8.977675 8.550294 12.907371 9.545174 30 C 5.856531 8.192227 7.943518 12.700873 9.071470 31 C 4.511844 6.830011 6.585493 11.448800 7.735062 32 H 6.708737 7.883316 6.941331 8.597008 6.968255 33 H 5.715845 7.639345 7.176462 11.125365 7.994724 34 H 2.505672 4.245231 3.222514 7.079042 3.802277 35 H 2.120441 4.264706 4.329260 9.791347 5.697329 36 H 3.491109 1.079132 2.201896 6.600775 2.930564 37 H 4.823584 2.746435 2.724125 4.583341 2.156612 38 H 6.860741 5.074134 4.646182 2.668898 3.401941 39 H 6.173064 5.871990 4.629505 2.672211 3.400688 40 H 3.766198 4.018008 2.680110 4.594712 2.145605 41 H 4.912544 7.164008 6.314249 9.796404 6.944137 42 H 7.637147 10.045067 9.628273 13.928216 10.617636 43 H 6.489896 8.735787 8.628745 13.577617 9.831276 44 H 3.389179 5.145231 4.979008 9.790062 6.073097 45 H 2.551495 3.920258 3.492196 8.027768 4.408022 46 H 2.761949 4.796881 4.202230 8.596108 5.104567 47 H 2.690908 4.480908 4.406195 9.457205 5.600403 48 H 3.434349 5.704188 5.410975 10.255179 6.538539 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780699 2.417882 1.396654 0.000000 25 C 2.407925 2.782533 2.407444 1.384415 0.000000 26 C 8.019409 9.055874 9.010501 7.906721 6.701335 27 C 8.710584 9.615762 9.373410 8.157577 7.076361 28 C 10.091445 10.999011 10.737180 9.503206 8.444387 29 C 10.829580 11.836174 11.702591 10.526006 9.386861 30 C 10.289390 11.394228 11.422288 10.340516 9.114453 31 C 8.930730 10.057793 10.142687 9.109442 7.852664 32 H 7.748467 8.151290 7.826971 7.044617 6.583049 33 H 9.020281 9.952644 9.971132 9.051082 8.020897 34 H 5.125608 6.001298 5.830375 4.707253 3.532735 35 H 6.794499 8.060672 8.386917 7.530295 6.158584 36 H 2.929825 4.248299 5.263253 5.269904 4.273320 37 H 1.084300 2.132836 3.384504 3.864729 3.394566 38 H 2.146708 1.083867 2.151699 3.398588 3.866358 39 H 3.864562 3.398808 2.151046 1.083880 2.146605 40 H 3.387750 3.865443 3.390616 2.142934 1.082932 41 H 8.287146 9.077867 8.702672 7.433026 6.453068 42 H 11.907873 12.903874 12.743010 11.547207 10.429460 43 H 10.999871 12.156935 12.270461 11.237349 9.979069 44 H 7.031602 8.173752 8.474249 7.697867 6.476066 45 H 5.349054 6.434978 6.719250 5.996033 4.816191 46 H 6.457690 7.444834 7.324546 6.168789 4.938781 47 H 6.796277 7.952852 8.107260 7.141698 5.829045 48 H 7.839929 8.942167 8.942931 7.832017 6.550442 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401613 1.384207 0.000000 29 C 2.819036 2.426255 1.383716 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716026 2.388276 1.381738 32 H 5.611092 5.565236 6.393849 7.183376 7.219600 33 H 3.042767 3.466345 3.851905 3.895598 3.512725 34 H 3.200702 3.615454 4.999271 5.878893 5.635985 35 H 2.748389 4.026712 4.977717 5.028594 4.074109 36 H 7.296486 8.323282 9.605067 10.016833 9.187252 37 H 8.319981 9.150051 10.514233 11.136883 10.472931 38 H 10.033002 10.637617 12.021203 12.827304 12.339082 39 H 8.129683 8.196874 9.492721 10.610145 10.565947 40 H 5.882839 6.142753 7.491887 8.486168 8.306197 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166306 1.083303 44 H 2.716111 3.950513 4.873480 4.922898 3.996108 45 H 3.453903 4.477312 5.691409 6.104953 5.400440 46 H 3.319556 3.663770 4.763799 5.475646 5.252281 47 H 4.012877 4.735696 5.661611 5.993376 5.440165 48 H 2.672650 3.195706 3.950232 4.277164 3.896938 31 32 33 34 35 31 C 0.000000 32 H 6.483935 0.000000 33 H 3.058029 4.158280 0.000000 34 H 4.434147 4.814122 4.817074 0.000000 35 H 2.805567 7.113620 4.799775 3.531283 0.000000 36 H 7.828599 8.693414 8.580039 5.281662 5.211906 37 H 9.094911 8.248201 9.230014 5.663419 6.806620 38 H 10.988964 8.918068 10.804174 7.026502 8.930654 39 H 9.408801 7.055057 9.294901 4.979389 8.067575 40 H 7.100224 6.208723 7.414090 2.736145 5.613558 41 H 3.363486 5.185967 4.004683 3.177901 4.516096 42 H 3.384171 7.961049 4.658019 6.930641 6.036834 43 H 2.129966 8.021364 4.066511 6.552396 4.538953 44 H 2.769755 5.161917 2.731054 3.613382 2.597059 45 H 4.082219 4.579208 3.808977 2.518555 3.043969 46 H 4.256904 7.273133 6.134741 2.689247 3.057135 47 H 4.448004 8.510536 6.798321 3.945971 2.525970 48 H 3.098763 7.810730 5.670004 3.788958 2.475723 36 37 38 39 40 36 H 0.000000 37 H 2.316718 0.000000 38 H 4.714125 2.460134 0.000000 39 H 6.282414 4.948541 4.291517 0.000000 40 H 4.739755 4.288342 4.949277 2.474890 0.000000 41 H 8.239557 8.838525 10.122290 7.367902 5.472421 42 H 11.080161 12.219759 13.899432 11.591268 9.509675 43 H 9.681026 11.097919 13.068776 11.517244 9.215209 44 H 6.043281 7.052971 8.983020 8.205750 6.032038 45 H 4.831117 5.465688 7.258921 6.560990 4.499998 46 H 5.806028 6.889751 8.470714 6.395603 4.056784 47 H 5.370663 6.979116 8.883897 7.560605 5.167453 48 H 6.700229 8.116083 9.932178 8.098345 5.710609 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441460 5.919380 4.469393 0.000000 45 H 4.560384 7.160312 6.041324 1.774008 0.000000 46 H 3.499771 6.437001 6.087603 4.752845 4.375515 47 H 4.900842 6.914262 6.022180 4.939783 4.826470 48 H 3.547591 5.178801 4.598599 4.434790 4.737023 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338058 0.0735398 0.0655829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1351068757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0940003228 Hartrees. 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-44707.chk" B after Tr= 0.000032 0.000004 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000365 -0.000000337 2 9 -0.000000165 -0.000000063 -0.000000020 3 9 0.000000371 0.000000379 0.000000212 4 8 0.000000132 0.000000069 0.000000107 5 7 -0.000000327 0.000000033 -0.000000044 6 7 -0.000000393 0.000000092 0.000000248 7 7 -0.000000195 0.000000361 0.000000327 8 7 -0.000000162 0.000000056 -0.000000164 9 7 -0.000000159 0.000000081 0.000000200 10 6 0.000000090 0.000000328 0.000000387 11 6 -0.000000393 0.000000081 0.000000241 12 6 -0.000000296 -0.000000091 0.000000183 13 6 -0.000000117 0.000000063 0.000000125 14 6 0.000000035 -0.000000204 -0.000000139 15 6 0.000000310 -0.000000016 -0.000000276 16 6 0.000000165 -0.000000082 -0.000000159 17 6 -0.000000183 -0.000000383 -0.000000158 18 6 0.000000060 -0.000000200 0.000000111 19 6 -0.000000362 0.000000305 -0.000000091 20 6 -0.000000075 -0.000000149 -0.000000217 21 6 -0.000000093 -0.000000079 -0.000000091 22 6 -0.000000153 -0.000000217 -0.000000065 23 6 -0.000000032 -0.000000185 0.000000108 24 6 0.000000008 0.000000073 0.000000216 25 6 -0.000000141 0.000000025 0.000000023 26 6 0.000000477 0.000000087 -0.000000151 27 6 0.000000071 0.000000236 0.000000004 28 6 0.000000000 0.000000211 0.000000110 29 6 0.000000434 0.000000106 0.000000117 30 6 0.000000208 0.000000048 -0.000000055 31 6 0.000000317 -0.000000188 -0.000000148 32 1 -0.000000294 0.000000275 0.000000413 33 1 -0.000000219 0.000000070 0.000000074 34 1 0.000000001 0.000000072 -0.000000051 35 1 0.000000094 -0.000000202 -0.000000138 36 1 -0.000000119 -0.000000331 -0.000000357 37 1 -0.000000193 -0.000000357 -0.000000161 38 1 -0.000000289 -0.000000193 -0.000000104 39 1 0.000000011 0.000000205 0.000000139 40 1 0.000000114 0.000000140 0.000000069 41 1 0.000000175 0.000000189 0.000000121 42 1 0.000000243 0.000000157 0.000000104 43 1 0.000000120 0.000000024 -0.000000083 44 1 0.000000016 -0.000000213 0.000000050 45 1 -0.000000147 -0.000000005 -0.000000175 46 1 0.000000339 -0.000000015 -0.000000086 47 1 0.000000342 -0.000000149 -0.000000254 48 1 0.000000336 -0.000000079 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000477 RMS 0.000000201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000079 Search for a local minimum. Step number 159 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 DE= -3.29D-10 DEPred=-3.89D-10 R= 8.47D-01 Trust test= 8.47D-01 RLast= 2.15D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00009 0.00042 0.00272 0.00341 Eigenvalues --- 0.00423 0.00638 0.00888 0.01054 0.01326 Eigenvalues --- 0.01516 0.01633 0.01650 0.01725 0.01820 Eigenvalues --- 0.01935 0.01973 0.02015 0.02100 0.02142 Eigenvalues --- 0.02183 0.02191 0.02227 0.02236 0.02254 Eigenvalues --- 0.02286 0.02312 0.02436 0.02540 0.02650 Eigenvalues --- 0.02882 0.03365 0.03616 0.04060 0.04252 Eigenvalues --- 0.04601 0.04793 0.05126 0.05295 0.05456 Eigenvalues --- 0.05520 0.05646 0.05851 0.06566 0.06712 Eigenvalues --- 0.07238 0.08049 0.08196 0.09116 0.11228 Eigenvalues --- 0.11680 0.12319 0.13472 0.13717 0.14426 Eigenvalues --- 0.14667 0.15080 0.15407 0.15450 0.15713 Eigenvalues --- 0.15800 0.15881 0.15923 0.16099 0.16859 Eigenvalues --- 0.17528 0.18387 0.19040 0.19155 0.19478 Eigenvalues --- 0.20465 0.20857 0.21110 0.21767 0.22307 Eigenvalues --- 0.22515 0.22718 0.23232 0.23354 0.23678 Eigenvalues --- 0.23999 0.24146 0.25057 0.25188 0.26380 Eigenvalues --- 0.27373 0.27671 0.28105 0.28755 0.30336 Eigenvalues --- 0.31037 0.31236 0.31987 0.33425 0.33919 Eigenvalues --- 0.33986 0.34438 0.34795 0.34873 0.35435 Eigenvalues --- 0.35503 0.35564 0.35656 0.35720 0.35851 Eigenvalues --- 0.35963 0.36090 0.36287 0.36681 0.37251 Eigenvalues --- 0.37998 0.38492 0.38536 0.39729 0.40704 Eigenvalues --- 0.41239 0.42040 0.42536 0.42793 0.44033 Eigenvalues --- 0.44787 0.45027 0.46254 0.46334 0.46797 Eigenvalues --- 0.48005 0.48258 0.48808 0.49223 0.51543 Eigenvalues --- 0.51825 0.52762 0.53945 0.55436 0.56500 Eigenvalues --- 0.60545 0.61970 1.25099 Eigenvalue 1 is 9.57D-08 Eigenvector: D13 D25 D73 D75 D11 1 0.38673 -0.24350 0.23984 0.22621 0.22435 D14 D2 D64 D74 D16 1 0.18944 -0.15724 -0.15273 0.14787 0.14737 Eigenvalue 2 is 8.86D-05 Eigenvector: D55 D54 D61 D60 D58 1 -0.28639 -0.28218 -0.28061 -0.27640 -0.26409 D57 D56 D62 D59 D18 1 -0.25988 -0.25616 -0.25038 -0.23386 -0.17490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.06932062D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.07612. Iteration 1 RMS(Cart)= 0.00024016 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 -0.00000 0.00000 -0.00001 -0.00001 3.28310 R2 3.25236 0.00000 -0.00000 -0.00001 -0.00001 3.25236 R3 2.56799 0.00000 0.00000 -0.00002 -0.00002 2.56798 R4 2.53436 -0.00000 0.00000 -0.00001 -0.00001 2.53435 R5 2.65095 -0.00000 0.00000 -0.00002 -0.00002 2.65093 R6 1.84004 -0.00000 -0.00000 0.00002 0.00002 1.84007 R7 2.55414 0.00000 -0.00000 0.00003 0.00003 2.55417 R8 2.54570 -0.00000 0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 -0.00000 0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 0.00000 -0.00000 -0.00001 -0.00001 2.48936 R11 2.56827 0.00000 0.00000 0.00003 0.00003 2.56830 R12 2.48546 0.00000 0.00000 -0.00003 -0.00003 2.48544 R13 2.45421 -0.00000 -0.00000 0.00001 0.00000 2.45421 R14 2.60921 0.00000 -0.00000 -0.00002 -0.00002 2.60919 R15 2.18567 0.00000 -0.00000 0.00000 0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00001 0.00001 2.04181 R17 2.04206 0.00000 0.00000 -0.00003 -0.00003 2.04203 R18 2.93059 -0.00000 -0.00000 -0.00000 -0.00000 2.93058 R19 2.06057 -0.00000 0.00000 0.00001 0.00001 2.06058 R20 2.05881 -0.00000 -0.00000 -0.00000 -0.00000 2.05881 R21 2.95057 -0.00000 -0.00000 0.00002 0.00002 2.95059 R22 2.87829 0.00000 -0.00000 0.00001 0.00001 2.87830 R23 2.89797 -0.00000 -0.00000 -0.00001 -0.00001 2.89796 R24 2.84359 0.00000 -0.00000 -0.00000 -0.00000 2.84359 R25 2.06386 -0.00000 -0.00000 -0.00001 -0.00001 2.06385 R26 2.06136 0.00000 -0.00000 0.00001 0.00001 2.06136 R27 2.06391 -0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 -0.00001 -0.00001 2.06257 R29 2.57710 0.00000 0.00000 -0.00002 -0.00002 2.57709 R30 2.03926 -0.00000 0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 -0.00000 -0.00000 -0.00001 -0.00001 2.78285 R32 2.71120 -0.00000 -0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 -0.00000 0.00000 -0.00001 -0.00001 2.64193 R34 2.64076 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 -0.00000 -0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 -0.00000 0.00000 0.00000 0.00000 2.04904 R37 2.64086 -0.00000 0.00000 0.00000 0.00000 2.64087 R38 2.04821 -0.00000 -0.00000 0.00000 0.00000 2.04821 R39 2.63929 -0.00000 -0.00000 0.00001 0.00001 2.63930 R40 2.61617 0.00000 0.00000 -0.00001 -0.00001 2.61615 R41 2.04824 -0.00000 -0.00000 0.00000 0.00000 2.04824 R42 2.04645 -0.00000 -0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 -0.00000 -0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 -0.00000 -0.00000 0.00001 0.00001 2.63055 R45 2.61577 -0.00000 -0.00000 -0.00001 -0.00001 2.61577 R46 2.04317 -0.00000 -0.00000 0.00000 0.00000 2.04317 R47 2.61484 -0.00000 -0.00000 -0.00001 -0.00002 2.61483 R48 2.62515 -0.00000 -0.00000 -0.00002 -0.00002 2.62513 R49 2.04654 -0.00000 -0.00000 -0.00001 -0.00001 2.04653 R50 2.61111 0.00000 -0.00000 -0.00001 -0.00001 2.61110 R51 2.04715 0.00000 -0.00000 -0.00000 -0.00000 2.04714 A1 1.55983 0.00000 -0.00000 -0.00001 -0.00001 1.55982 A2 1.87130 -0.00000 -0.00000 -0.00004 -0.00004 1.87125 A3 1.91139 -0.00000 0.00000 0.00000 0.00000 1.91139 A4 2.10248 0.00000 0.00000 -0.00000 -0.00000 2.10248 A5 2.26616 -0.00000 0.00000 -0.00001 -0.00001 2.26615 A6 1.78736 0.00000 0.00000 -0.00002 -0.00002 1.78734 A7 1.78766 0.00000 0.00000 -0.00001 -0.00001 1.78766 A8 1.96260 0.00000 0.00000 -0.00001 -0.00001 1.96259 A9 2.00995 -0.00000 -0.00000 0.00001 0.00001 2.00996 A10 2.12365 0.00000 -0.00000 0.00002 0.00002 2.12367 A11 2.14956 0.00000 0.00000 -0.00003 -0.00003 2.14953 A12 1.92835 0.00000 -0.00000 0.00001 0.00001 1.92837 A13 2.14303 -0.00000 -0.00000 -0.00001 -0.00001 2.14302 A14 2.21180 0.00000 0.00000 -0.00001 -0.00001 2.21180 A15 1.95291 0.00000 0.00000 0.00003 0.00003 1.95294 A16 1.91093 -0.00000 0.00000 0.00002 0.00002 1.91096 A17 1.85398 0.00000 0.00000 -0.00004 -0.00004 1.85394 A18 1.92479 -0.00000 0.00000 0.00001 0.00001 1.92480 A19 1.91805 0.00000 -0.00000 -0.00001 -0.00001 1.91804 A20 1.90135 -0.00000 0.00000 -0.00002 -0.00002 1.90134 A21 1.91807 -0.00000 -0.00000 -0.00000 -0.00000 1.91806 A22 1.92542 -0.00000 -0.00000 -0.00001 -0.00001 1.92542 A23 1.86601 0.00000 0.00000 0.00003 0.00003 1.86605 A24 1.91940 0.00000 0.00000 -0.00003 -0.00003 1.91937 A25 1.90637 0.00000 -0.00000 0.00001 0.00001 1.90638 A26 1.92782 -0.00000 0.00000 0.00000 0.00000 1.92783 A27 1.93838 -0.00000 0.00000 0.00002 0.00002 1.93840 A28 1.92828 0.00000 0.00000 0.00002 0.00002 1.92831 A29 1.88523 0.00000 0.00000 -0.00003 -0.00003 1.88520 A30 1.91051 0.00000 0.00000 -0.00002 -0.00002 1.91049 A31 1.90815 0.00000 0.00000 0.00000 0.00000 1.90815 A32 1.89248 -0.00000 -0.00000 0.00000 0.00000 1.89248 A33 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A34 1.93145 -0.00000 0.00000 0.00001 0.00001 1.93146 A35 1.93000 0.00000 -0.00000 -0.00001 -0.00001 1.92998 A36 1.90149 0.00000 -0.00000 0.00001 0.00001 1.90150 A37 1.89358 0.00000 -0.00000 -0.00001 -0.00001 1.89357 A38 1.89263 -0.00000 0.00000 0.00000 0.00000 1.89263 A39 1.98376 -0.00000 -0.00000 0.00001 0.00001 1.98378 A40 2.13780 -0.00000 -0.00000 0.00001 0.00001 2.13782 A41 2.16148 0.00000 0.00000 -0.00003 -0.00003 2.16145 A42 1.92862 -0.00000 0.00000 0.00001 0.00001 1.92863 A43 2.11514 0.00000 -0.00000 -0.00000 -0.00000 2.11514 A44 2.23918 0.00000 0.00000 -0.00001 -0.00001 2.23917 A45 1.98988 -0.00000 -0.00000 -0.00000 -0.00000 1.98987 A46 2.08302 -0.00000 0.00000 -0.00001 -0.00000 2.08302 A47 2.21023 0.00000 -0.00000 0.00001 0.00001 2.21023 A48 2.11537 0.00000 -0.00000 -0.00000 -0.00000 2.11537 A49 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A50 2.07588 -0.00000 -0.00000 0.00000 0.00000 2.07589 A51 2.10804 0.00000 0.00000 0.00000 0.00000 2.10804 A52 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A53 2.07874 -0.00000 -0.00000 -0.00001 -0.00001 2.07873 A54 2.09142 0.00000 -0.00000 -0.00000 -0.00000 2.09142 A55 2.10213 -0.00000 -0.00000 0.00000 0.00000 2.10213 A56 2.08960 -0.00000 0.00000 0.00000 0.00000 2.08960 A57 2.09402 -0.00000 -0.00000 -0.00001 -0.00001 2.09401 A58 2.09750 0.00000 0.00000 0.00000 0.00000 2.09751 A59 2.09166 -0.00000 -0.00000 0.00000 0.00000 2.09166 A60 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A61 2.08973 0.00000 0.00000 -0.00000 -0.00000 2.08973 A62 2.10055 -0.00000 -0.00000 0.00000 0.00000 2.10056 A63 2.10640 0.00000 0.00000 0.00000 0.00000 2.10640 A64 2.08099 -0.00000 0.00000 0.00001 0.00001 2.08100 A65 2.09578 -0.00000 -0.00000 -0.00001 -0.00001 2.09577 A66 2.10508 0.00000 0.00000 -0.00003 -0.00003 2.10506 A67 2.13234 -0.00000 -0.00000 0.00003 0.00003 2.13238 A68 2.04530 -0.00000 -0.00000 -0.00001 -0.00001 2.04529 A69 2.09118 0.00000 -0.00000 0.00001 0.00001 2.09118 A70 2.09001 -0.00000 0.00000 0.00001 0.00001 2.09001 A71 2.10194 0.00000 -0.00000 -0.00001 -0.00001 2.10193 A72 2.07174 -0.00000 -0.00000 -0.00001 -0.00001 2.07173 A73 2.07411 -0.00000 -0.00000 0.00001 0.00001 2.07411 A74 2.13734 0.00000 0.00000 -0.00000 -0.00000 2.13734 A75 2.06441 -0.00000 -0.00000 0.00000 0.00000 2.06441 A76 2.09257 0.00000 -0.00000 -0.00001 -0.00001 2.09256 A77 2.12621 -0.00000 0.00000 0.00001 0.00001 2.12622 A78 2.07805 -0.00000 -0.00000 0.00001 0.00001 2.07806 A79 2.12719 0.00000 0.00000 -0.00000 -0.00000 2.12718 A80 2.07795 0.00000 -0.00000 -0.00000 -0.00000 2.07795 A81 2.07980 0.00000 -0.00000 0.00001 0.00001 2.07981 A82 2.05327 -0.00000 -0.00000 -0.00001 -0.00001 2.05326 A83 2.15009 0.00000 0.00000 -0.00000 -0.00000 2.15009 A84 3.13950 -0.00000 0.00000 -0.00007 -0.00007 3.13943 A85 3.14453 0.00000 -0.00000 0.00004 0.00004 3.14458 D1 -0.00088 -0.00000 -0.00000 0.00000 0.00000 -0.00088 D2 3.12334 -0.00000 -0.00000 -0.00011 -0.00011 3.12323 D3 0.00786 0.00000 -0.00000 0.00002 0.00002 0.00788 D4 -3.11157 0.00000 -0.00000 -0.00005 -0.00005 -3.11162 D5 1.15829 0.00000 0.00000 0.00000 0.00001 1.15830 D6 -0.96099 -0.00000 0.00000 0.00005 0.00006 -0.96093 D7 -3.05786 0.00000 0.00000 0.00003 0.00004 -3.05782 D8 0.00897 0.00000 -0.00000 0.00002 0.00002 0.00899 D9 3.07335 0.00000 0.00000 -0.00010 -0.00009 3.07326 D10 -0.01112 -0.00000 0.00000 -0.00002 -0.00002 -0.01114 D11 3.13155 -0.00000 0.00000 0.00014 0.00014 3.13169 D12 -3.06601 -0.00000 -0.00000 0.00010 0.00010 -3.06591 D13 0.07666 -0.00000 -0.00000 0.00026 0.00026 0.07692 D14 -1.59051 -0.00000 -0.00000 0.00005 0.00005 -1.59047 D15 2.55321 -0.00000 -0.00000 -0.00000 -0.00001 2.55320 D16 0.50265 -0.00000 -0.00000 0.00003 0.00002 0.50268 D17 1.45625 -0.00000 0.00000 -0.00009 -0.00009 1.45616 D18 -0.68322 -0.00000 0.00000 -0.00014 -0.00014 -0.68336 D19 -2.73377 0.00000 0.00000 -0.00011 -0.00011 -2.73388 D20 -0.00429 0.00000 0.00000 -0.00000 -0.00000 -0.00429 D21 3.13073 0.00000 0.00000 -0.00001 -0.00001 3.13073 D22 -0.00208 -0.00000 -0.00000 -0.00001 -0.00001 -0.00209 D23 -3.13699 -0.00000 -0.00000 -0.00001 -0.00001 -3.13700 D24 0.00781 0.00000 0.00000 0.00002 0.00002 0.00783 D25 -3.13491 0.00000 0.00000 -0.00015 -0.00015 -3.13506 D26 -0.00636 0.00000 0.00000 -0.00002 -0.00002 -0.00638 D27 -3.13031 0.00000 0.00000 0.00009 0.00009 -3.13022 D28 0.01277 -0.00000 -0.00000 0.00004 0.00004 0.01281 D29 -3.13989 -0.00000 -0.00000 0.00007 0.00007 -3.13982 D30 0.88829 0.00000 0.00000 -0.00009 -0.00009 0.88820 D31 3.01117 0.00000 0.00000 -0.00013 -0.00013 3.01105 D32 -1.15368 0.00000 0.00000 -0.00014 -0.00014 -1.15381 D33 3.01985 0.00000 0.00000 -0.00004 -0.00003 3.01981 D34 -1.14045 -0.00000 0.00000 -0.00007 -0.00007 -1.14052 D35 0.97788 -0.00000 0.00000 -0.00008 -0.00008 0.97780 D36 -1.16693 0.00000 0.00000 -0.00006 -0.00005 -1.16698 D37 0.95596 -0.00000 0.00000 -0.00009 -0.00009 0.95587 D38 3.07429 0.00000 0.00000 -0.00010 -0.00010 3.07419 D39 -1.01743 0.00000 -0.00000 -0.00006 -0.00007 -1.01749 D40 1.10609 0.00000 -0.00000 -0.00005 -0.00006 1.10604 D41 -3.10976 0.00000 -0.00000 -0.00006 -0.00006 -3.10982 D42 -3.13592 0.00000 -0.00000 -0.00003 -0.00003 -3.13595 D43 -1.01240 0.00000 -0.00000 -0.00002 -0.00002 -1.01242 D44 1.05493 0.00000 -0.00000 -0.00003 -0.00003 1.05491 D45 1.04181 -0.00000 -0.00000 -0.00002 -0.00003 1.04179 D46 -3.11785 -0.00000 -0.00000 -0.00002 -0.00002 -3.11787 D47 -1.05052 0.00000 -0.00000 -0.00002 -0.00002 -1.05054 D48 -0.03146 0.00000 0.00000 -0.00001 -0.00001 -0.03147 D49 -3.13955 0.00000 0.00000 0.00002 0.00002 -3.13952 D50 2.04318 0.00000 0.00000 0.00001 0.00001 2.04319 D51 -1.06490 0.00000 0.00000 0.00004 0.00004 -1.06486 D52 -2.12679 0.00000 0.00000 -0.00002 -0.00002 -2.12681 D53 1.04831 0.00000 0.00000 0.00001 0.00001 1.04832 D54 0.99091 0.00000 0.00000 0.00004 0.00004 0.99095 D55 3.08910 0.00000 0.00000 0.00005 0.00006 3.08916 D56 -1.09656 0.00000 0.00000 0.00006 0.00006 -1.09650 D57 -1.14297 -0.00000 0.00000 0.00001 0.00001 -1.14296 D58 0.95523 -0.00000 0.00000 0.00002 0.00002 0.95525 D59 3.05275 -0.00000 0.00000 0.00002 0.00003 3.05278 D60 3.06954 0.00000 0.00000 0.00001 0.00002 3.06956 D61 -1.11545 0.00000 0.00000 0.00003 0.00003 -1.11542 D62 0.98208 0.00000 0.00000 0.00003 0.00003 0.98211 D63 2.39215 0.00000 0.00000 0.00016 0.00016 2.39230 D64 -0.76860 0.00000 0.00000 0.00004 0.00004 -0.76856 D65 -1.75113 0.00000 0.00000 0.00019 0.00019 -1.75095 D66 1.37130 0.00000 0.00000 0.00007 0.00007 1.37137 D67 0.32924 0.00000 0.00000 0.00018 0.00018 0.32942 D68 -2.83151 0.00000 0.00000 0.00006 0.00006 -2.83144 D69 -0.01316 -0.00000 0.00000 -0.00004 -0.00004 -0.01320 D70 3.14046 0.00000 0.00000 -0.00007 -0.00007 3.14039 D71 3.10427 -0.00000 0.00000 0.00004 0.00004 3.10431 D72 -0.02529 0.00000 0.00000 0.00001 0.00001 -0.02529 D73 2.85365 0.00000 0.00000 0.00022 0.00022 2.85387 D74 -0.28891 0.00000 0.00000 0.00018 0.00019 -0.28872 D75 -0.30054 0.00000 0.00000 0.00025 0.00026 -0.30029 D76 2.84009 0.00000 0.00000 0.00022 0.00022 2.84030 D77 3.12811 -0.00000 -0.00000 0.00002 0.00002 3.12812 D78 -0.03433 0.00000 -0.00000 0.00002 0.00001 -0.03432 D79 -0.01253 -0.00000 0.00000 0.00006 0.00006 -0.01247 D80 3.10822 0.00000 -0.00000 0.00005 0.00005 3.10827 D81 -3.13129 -0.00000 0.00000 -0.00001 -0.00001 -3.13130 D82 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00515 D83 0.00936 -0.00000 0.00000 -0.00005 -0.00005 0.00931 D84 -3.13739 0.00000 -0.00000 -0.00004 -0.00004 -3.13743 D85 0.00666 0.00000 -0.00000 -0.00002 -0.00002 0.00664 D86 3.13845 0.00000 -0.00000 -0.00001 -0.00001 3.13844 D87 -3.11429 -0.00000 -0.00000 -0.00002 -0.00002 -3.11431 D88 0.01750 -0.00000 0.00000 -0.00001 -0.00001 0.01749 D89 3.14112 -0.00000 0.00000 -0.00006 -0.00005 3.14107 D90 0.00251 -0.00000 0.00000 -0.00003 -0.00003 0.00248 D91 0.00926 -0.00000 0.00000 -0.00006 -0.00006 0.00920 D92 -3.12935 -0.00000 0.00000 -0.00003 -0.00003 -3.12939 D93 3.13895 0.00000 -0.00000 0.00006 0.00006 3.13901 D94 -0.00106 0.00000 -0.00000 0.00003 0.00003 -0.00103 D95 -0.00563 -0.00000 -0.00000 0.00003 0.00003 -0.00559 D96 3.13755 -0.00000 -0.00000 0.00000 0.00000 3.13755 D97 -0.00039 0.00000 -0.00000 0.00001 0.00001 -0.00038 D98 -3.13678 -0.00000 0.00000 -0.00001 -0.00000 -3.13678 D99 3.13962 0.00000 -0.00000 0.00004 0.00004 3.13965 D100 0.00323 -0.00000 0.00000 0.00003 0.00003 0.00325 D101 -3.11103 -0.00000 0.00000 0.00002 0.00002 -3.11102 D102 0.01924 0.00000 0.00000 0.00003 0.00003 0.01927 D103 -0.00133 0.00000 0.00000 -0.00001 -0.00001 -0.00134 D104 3.12895 0.00000 0.00000 -0.00000 -0.00000 3.12895 D105 -0.02424 0.00000 -0.00000 -0.00009 -0.00009 -0.02433 D106 3.10848 -0.00000 -0.00000 -0.00003 -0.00003 3.10845 D107 -3.13342 -0.00000 -0.00000 -0.00006 -0.00006 -3.13347 D108 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D109 -3.14079 -0.00000 -0.00000 -0.00001 -0.00001 -3.14080 D110 0.00246 0.00000 0.00000 -0.00001 -0.00000 0.00246 D111 0.01220 -0.00000 0.00000 -0.00002 -0.00002 0.01218 D112 -3.12774 -0.00000 0.00000 -0.00002 -0.00001 -3.12775 D113 -3.14142 0.00000 -0.00000 0.00004 0.00004 -3.14138 D114 -0.00177 0.00000 0.00000 -0.00001 -0.00001 -0.00178 D115 -0.00148 -0.00000 -0.00000 0.00003 0.00003 -0.00145 D116 3.13816 -0.00000 0.00000 -0.00001 -0.00001 3.13815 D117 -0.00055 -0.00000 0.00000 -0.00004 -0.00004 -0.00059 D118 3.14123 0.00000 0.00000 -0.00004 -0.00004 3.14119 D119 -3.14015 -0.00000 -0.00000 0.00000 0.00000 -3.14015 D120 0.00162 -0.00000 0.00000 0.00000 0.00000 0.00162 D121 3.13450 0.00000 0.00000 0.00008 0.00008 3.13458 D122 0.00165 0.00000 0.00000 0.00003 0.00003 0.00168 D123 -0.00727 -0.00000 -0.00000 0.00008 0.00008 -0.00719 D124 -3.14012 0.00000 -0.00000 0.00003 0.00003 -3.14009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001440 0.000006 NO RMS Displacement 0.000240 0.000004 NO Predicted change in Energy=-1.260841D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003795 7.876430 6.631089 2 9 0 -2.037057 10.798978 2.859819 3 9 0 2.342058 9.516868 -0.057516 4 8 0 1.068373 8.394026 4.422461 5 7 0 1.132568 11.116104 5.112632 6 7 0 2.111615 10.809645 5.992633 7 7 0 2.806611 12.409743 4.556830 8 7 0 -0.505621 7.375550 6.475058 9 7 0 3.790037 4.382958 12.017827 10 6 0 3.088163 11.611446 5.620108 11 6 0 1.571907 12.064733 4.263026 12 6 0 -0.112530 10.387003 5.120404 13 6 0 -0.073914 9.166398 4.164578 14 6 0 -1.363366 8.305058 4.347168 15 6 0 -1.347397 7.085143 3.418036 16 6 0 -1.492585 7.846519 5.774525 17 6 0 -2.215709 7.206311 8.006571 18 6 0 -0.890218 7.013071 7.750632 19 6 0 3.003397 4.832094 11.298647 20 6 0 0.112410 6.461257 8.677372 21 6 0 -0.129429 6.399210 10.052949 22 6 0 0.812242 5.864505 10.913980 23 6 0 2.024329 5.386645 10.408546 24 6 0 2.280332 5.453909 9.037198 25 6 0 1.330462 5.987283 8.182890 26 6 0 0.038724 9.658085 2.727402 27 6 0 1.154956 9.346273 1.957268 28 6 0 1.257114 9.831996 0.665116 29 6 0 0.283201 10.631254 0.092990 30 6 0 -0.835608 10.950720 0.851922 31 6 0 -0.934588 10.461756 2.140450 32 1 0 4.037379 11.627259 6.136034 33 1 0 0.962642 12.462207 3.463968 34 1 0 0.964422 8.014225 5.313012 35 1 0 -2.224930 8.931571 4.106415 36 1 0 -2.763563 6.975187 8.907106 37 1 0 -1.055136 6.789874 10.460577 38 1 0 0.620233 5.821781 11.979849 39 1 0 3.222557 5.086208 8.647578 40 1 0 1.524348 6.036642 7.118601 41 1 0 1.941909 8.734550 2.376191 42 1 0 0.407271 10.991159 -0.920873 43 1 0 -1.632824 11.572154 0.462296 44 1 0 -0.927991 11.056689 4.845555 45 1 0 -0.261746 10.050396 6.145773 46 1 0 -0.449823 6.493815 3.604031 47 1 0 -2.226060 6.459264 3.588550 48 1 0 -1.344727 7.399054 2.372689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.868095 0.000000 3 F 8.718178 5.415838 0.000000 4 O 4.661383 4.227214 4.790955 0.000000 5 N 5.469068 3.901571 5.545346 2.808944 0.000000 6 N 5.931172 5.198665 6.191017 3.064150 1.351611 7 N 7.655998 5.379175 5.465961 4.377844 2.187427 8 N 2.552665 5.209137 7.441038 2.779910 4.304836 9 N 9.347590 12.609102 13.201046 9.010311 10.003955 10 C 7.216952 5.877685 6.097487 3.983178 2.080204 11 C 6.639778 4.073788 5.074626 3.708512 1.347125 12 C 4.116377 2.997294 5.795946 2.419424 1.442885 13 C 4.041274 2.867341 4.877072 1.402812 2.481081 14 C 2.844473 2.980890 5.882167 2.434530 3.836353 15 C 3.700473 3.818351 5.621817 2.925403 5.026980 16 C 1.737341 4.184372 7.176855 2.947260 4.244963 17 C 1.721072 6.279190 9.546802 5.004169 5.905279 18 C 2.542828 6.290340 8.813841 4.101199 5.280680 19 C 8.193927 11.498856 12.302314 7.982080 9.014186 20 C 3.987571 7.568352 9.518738 4.770086 5.951109 21 C 4.706727 8.645121 10.865061 6.092323 6.946110 22 C 6.078909 9.865953 11.664211 6.971649 7.831828 23 C 6.763893 10.137627 11.256028 6.766934 7.852938 24 C 6.291261 9.239568 9.961189 5.604367 6.984270 25 C 4.976218 7.926391 9.021397 4.472351 5.980840 26 C 5.260227 2.372348 3.616774 2.351861 3.001939 27 C 6.426527 3.621311 2.344711 2.644135 3.617890 28 C 7.587650 4.074720 1.341121 4.027534 4.630858 29 C 7.819216 3.614841 2.345932 4.936194 5.114031 30 C 6.895728 2.344815 3.602856 4.786500 4.696246 31 C 5.579549 1.358915 4.057126 3.673545 3.679018 32 H 7.993243 6.951144 6.759285 4.712232 3.121948 33 H 6.840514 3.482747 4.793606 4.180908 2.135173 34 H 4.183666 4.773036 5.744422 0.973722 3.112889 35 H 2.844984 2.253111 6.207920 3.351817 4.130067 36 H 2.459716 7.191583 10.625063 6.067032 6.835574 37 H 4.432026 8.649196 11.384538 6.598593 7.218228 38 H 6.779705 10.724207 12.708915 7.995710 8.686254 39 H 7.114705 9.684908 9.807380 5.782195 7.295447 40 H 4.911880 7.314415 8.017311 3.610310 5.475247 41 H 6.580313 4.508650 2.587484 2.250832 3.716846 42 H 8.852629 4.506141 2.581146 5.977741 6.078228 43 H 7.320652 2.551338 4.504896 5.751511 5.429641 44 H 4.196563 2.289015 6.091336 3.354736 2.078644 45 H 3.532774 3.809146 6.748722 2.735431 2.036474 46 H 4.194935 4.648397 5.508210 2.566231 5.113256 47 H 3.445326 4.404530 6.596245 3.910498 5.940485 48 H 4.595037 3.503727 4.897287 3.318823 5.240300 6 7 8 9 10 6 N 0.000000 7 N 2.259395 0.000000 8 N 4.344614 6.324048 0.000000 9 N 8.967852 11.002858 7.624341 0.000000 10 C 1.317310 1.359084 5.620413 9.678558 0.000000 11 C 2.204103 1.315236 5.585485 11.138523 2.084747 12 C 2.426156 3.595897 3.325426 9.942486 3.463149 13 C 3.289162 4.355522 2.954966 9.974214 4.253888 14 C 4.588683 5.855007 2.475404 10.038896 5.689349 15 C 5.697827 6.848649 3.184070 10.375521 6.709004 16 C 4.670968 6.386617 1.298713 8.881507 5.931422 17 C 5.980443 8.012498 2.301864 7.754385 7.295991 18 C 5.149324 7.279491 1.380723 6.857932 6.442958 19 C 8.042398 10.144535 6.484550 1.156609 8.843789 20 C 5.487543 7.721533 2.463348 5.385434 6.687782 21 C 6.400030 8.657607 3.727742 4.825788 7.561110 22 C 7.096649 9.339754 4.870734 3.504386 8.138319 23 C 6.994057 9.174882 5.082197 2.591312 7.925215 24 C 6.162933 8.290615 4.244856 3.508603 7.088326 25 C 5.353747 7.521657 2.866213 4.830125 6.425619 26 C 4.035432 4.310409 4.421674 11.323044 4.634916 27 C 4.397821 4.344023 5.201124 11.523585 4.720667 28 C 5.483467 4.918451 6.549564 12.844913 5.574148 29 C 6.179054 5.427383 7.207818 13.911896 6.275159 30 C 5.927305 5.396374 6.671610 13.755345 6.210325 31 C 4.923382 4.861081 5.338305 12.523436 5.441721 32 H 2.097051 2.149641 6.231438 9.334697 1.080482 33 H 3.231911 2.144136 6.090693 12.101113 3.144928 34 H 3.097146 4.825562 1.979718 8.131713 4.188626 35 H 5.088281 6.133266 3.314768 10.929782 6.140192 36 H 6.853071 8.915500 3.342671 7.703630 8.157326 37 H 6.793334 9.019437 4.065629 5.629740 7.990283 38 H 7.934089 10.162810 5.829620 3.481280 8.947470 39 H 6.406298 8.398893 4.884695 3.489294 7.194608 40 H 4.939053 6.987366 2.515471 5.645391 5.980756 41 H 4.172946 4.360039 4.963667 10.738393 4.484800 42 H 7.122802 6.146092 8.282861 14.917151 7.096222 43 H 6.722118 6.097158 7.418583 14.649992 6.992302 44 H 3.258224 3.982633 4.047772 10.873819 4.127612 45 H 2.496549 4.184026 2.706049 9.111411 3.732974 46 H 5.558127 6.819852 3.003891 9.655262 6.540035 47 H 6.597034 7.853250 3.483019 10.562064 7.675492 48 H 6.056603 6.863752 4.187372 11.335402 6.923908 11 12 13 14 15 11 C 0.000000 12 C 2.527292 0.000000 13 C 3.334481 1.550797 0.000000 14 C 4.770541 2.548917 1.561387 0.000000 15 C 5.833751 3.914745 2.551608 1.533535 0.000000 16 C 5.428542 2.964200 2.519253 1.504760 2.480688 17 C 7.208636 4.782272 4.815614 3.914712 4.671542 18 C 6.613981 4.348139 4.261802 3.671058 4.357246 19 C 10.191182 8.873371 8.896683 8.913650 9.279529 20 C 7.281176 5.302274 5.264771 4.932361 5.493713 21 C 8.277433 6.342931 6.506406 6.140911 6.780561 22 C 9.124423 7.407679 7.565857 7.335706 7.895769 23 C 9.086746 7.585130 7.594491 7.532192 7.944851 24 C 8.185204 6.738136 6.562581 6.588017 6.884498 25 C 7.235954 5.551449 5.312803 5.228915 5.574949 26 C 3.240486 2.506124 1.523128 2.533807 3.003054 27 C 3.588926 3.563014 2.532725 3.624596 3.675367 28 C 4.246077 4.693991 3.802748 4.770321 4.680518 29 C 4.593999 5.048876 4.341792 5.120585 5.127346 30 C 4.321202 4.365839 3.838967 4.415291 4.667928 31 C 3.654775 3.092166 2.552607 3.115253 3.633752 32 H 3.126994 4.448763 5.181236 6.588255 7.550771 33 H 1.080594 2.864655 3.525289 4.844816 5.852453 34 H 4.228253 2.612853 1.929908 2.536934 3.130276 35 H 4.925160 2.758385 2.164577 1.092141 2.157133 36 H 8.140471 5.745222 5.875984 4.951984 5.669877 37 H 8.551907 6.507325 6.800754 6.305914 7.054784 38 H 9.971434 8.272254 8.529171 8.267959 8.875375 39 H 8.405281 7.187642 6.900142 7.062946 7.226917 40 H 6.670416 5.059427 4.590867 4.600591 4.800046 41 H 3.845408 3.805525 2.729169 3.872215 3.824332 42 H 5.420494 6.093622 5.424307 6.172726 6.096060 43 H 4.995847 5.041214 4.682388 5.083183 5.380626 44 H 2.757713 1.090411 2.183203 2.830091 4.241095 45 H 3.311280 1.089473 2.177583 2.737655 4.172758 46 H 5.962951 4.191666 2.756486 2.160419 1.090826 47 H 6.804466 4.716006 3.506011 2.174097 1.092176 48 H 5.817963 4.242179 2.819457 2.172500 1.091467 16 17 18 19 20 16 C 0.000000 17 C 2.432038 0.000000 18 C 2.227663 1.363735 0.000000 19 C 7.734115 6.611637 5.701343 0.000000 20 C 3.594646 2.534802 1.472620 4.228837 0.000000 21 C 4.717818 3.031772 2.501257 3.717824 1.398051 22 C 5.971147 4.407035 3.771517 2.452551 2.418324 23 C 6.316155 5.201788 4.266656 1.434706 2.794135 24 C 5.532135 4.934318 3.760136 2.454308 2.417459 25 C 4.150491 3.753991 2.484051 3.720365 1.397431 26 C 3.861559 6.242059 5.752554 10.273545 6.754798 27 C 4.881617 7.248096 6.571883 10.538307 7.387153 28 C 6.132620 8.535321 7.922242 11.879416 8.767467 29 C 6.571758 8.977725 8.550301 12.907225 9.545138 30 C 5.856594 8.192331 7.943567 12.700772 9.071476 31 C 4.511909 6.830123 6.585555 11.448729 7.735086 32 H 6.708590 7.883198 6.941100 8.596276 6.967881 33 H 5.715889 7.639477 7.176466 11.124994 7.994616 34 H 2.505594 4.245141 3.222420 7.078927 3.802178 35 H 2.120438 4.264719 4.329251 9.791287 5.697303 36 H 3.491084 1.079132 2.201883 6.600769 2.930550 37 H 4.823582 2.746360 2.724117 4.583335 2.156611 38 H 6.860730 5.074094 4.646171 2.668893 3.401936 39 H 6.173031 5.872007 4.629496 2.672222 3.400685 40 H 3.766175 4.018040 2.680113 4.594705 2.145608 41 H 4.912537 7.163971 6.314195 9.796231 6.944049 42 H 7.637183 10.045116 9.628274 13.928052 10.617592 43 H 6.489977 8.735927 8.628821 13.577535 9.831307 44 H 3.389239 5.145449 4.979131 9.789984 6.073158 45 H 2.551443 3.920377 3.492262 8.027699 4.408050 46 H 2.761920 4.796704 4.202127 8.596113 5.104503 47 H 2.690901 4.480748 4.406144 9.457299 5.600407 48 H 3.434323 5.704068 5.410900 10.255155 6.538482 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406327 1.397487 0.000000 24 C 2.780699 2.417889 1.396659 0.000000 25 C 2.407921 2.782531 2.407439 1.384407 0.000000 26 C 8.019488 9.055917 9.010428 7.906544 6.701174 27 C 8.710618 9.615760 9.373290 8.157352 7.076156 28 C 10.091478 10.999005 10.737048 9.502967 8.444177 29 C 10.829646 11.836198 11.702485 10.525792 9.386677 30 C 10.289500 11.394296 11.422225 10.340346 9.114310 31 C 8.930856 10.057880 10.142650 9.109301 7.852544 32 H 7.748355 8.151050 7.826366 7.043736 6.582276 33 H 9.020378 9.952636 9.970854 9.050604 8.020484 34 H 5.125601 6.001275 5.830270 4.707059 3.532518 35 H 6.794500 8.060660 8.386868 7.530215 6.158513 36 H 2.929739 4.248239 5.263241 5.269923 4.273346 37 H 1.084303 2.132834 3.384503 3.864732 3.394567 38 H 2.146710 1.083868 2.151702 3.398595 3.866357 39 H 3.864563 3.398815 2.151051 1.083880 2.146601 40 H 3.387747 3.865440 3.390608 2.142920 1.082931 41 H 8.287150 9.077838 8.702528 7.432776 6.452837 42 H 11.907930 12.903888 12.742888 11.546977 10.429265 43 H 11.000007 12.157026 12.270419 11.237200 9.978949 44 H 7.031839 8.173919 8.474223 7.697684 6.475901 45 H 5.349270 6.435132 6.719222 5.995848 4.816000 46 H 6.457564 7.444742 7.324526 6.168829 4.938819 47 H 6.796169 7.952794 8.107322 7.141854 5.829200 48 H 7.839836 8.942092 8.942893 7.832007 6.550433 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401613 1.384204 0.000000 29 C 2.819034 2.426245 1.383708 0.000000 30 C 2.439833 2.785387 2.380320 1.389162 0.000000 31 C 1.392025 2.375721 2.716020 2.388269 1.381733 32 H 5.611209 5.565370 6.394043 7.183611 7.219803 33 H 3.042903 3.466435 3.852051 3.895834 3.512988 34 H 3.200714 3.615477 4.999290 5.878905 5.635994 35 H 2.748386 4.026715 4.977744 5.028640 4.074175 36 H 7.296540 8.323286 9.605082 10.016897 9.187375 37 H 8.320166 9.150188 10.514374 11.137064 10.473159 38 H 10.033104 10.637674 12.021258 12.827394 12.339216 39 H 8.129413 8.196547 9.492375 10.609822 10.565674 40 H 5.882564 6.142431 7.491568 8.485877 8.305950 41 H 2.144383 1.081201 2.145020 3.400265 3.866446 42 H 3.901643 3.398290 2.140386 1.082979 2.165453 43 H 3.404179 3.867971 3.379501 2.166294 1.083302 44 H 2.716101 3.950493 4.873462 4.922891 3.996107 45 H 3.453904 4.477322 5.691418 6.104961 5.400441 46 H 3.319602 3.663831 4.763854 5.475685 5.252326 47 H 4.012889 4.735734 5.661651 5.993399 5.440189 48 H 2.672635 3.195724 3.950265 4.277182 3.896956 31 32 33 34 35 31 C 0.000000 32 H 6.484099 0.000000 33 H 3.058265 4.158255 0.000000 34 H 4.434162 4.813985 4.817002 0.000000 35 H 2.805614 7.113550 4.799869 3.531198 0.000000 36 H 7.828726 8.693298 8.580195 5.281570 5.211928 37 H 9.095150 8.248374 9.230348 5.663486 6.806662 38 H 10.989113 8.917996 10.804293 7.026521 8.930661 39 H 9.408565 7.053874 9.294213 4.979136 8.067471 40 H 7.099998 6.207718 7.413483 2.735782 5.613461 41 H 3.363487 5.186057 4.004703 3.177934 4.516086 42 H 3.384162 7.961297 4.658246 6.930647 6.036887 43 H 2.129957 8.021567 4.066777 6.552403 4.539039 44 H 2.769762 5.161955 2.731073 3.613354 2.597019 45 H 4.082223 4.579200 3.808942 2.518526 3.043820 46 H 4.256950 7.273119 6.134849 2.689302 3.057130 47 H 4.448015 8.510495 6.798431 3.945991 2.525962 48 H 3.098757 7.810733 5.670129 3.788945 2.475716 36 37 38 39 40 36 H 0.000000 37 H 2.316535 0.000000 38 H 4.714040 2.460133 0.000000 39 H 6.282454 4.948545 4.291525 0.000000 40 H 4.739810 4.288344 4.949275 2.474876 0.000000 41 H 8.239519 8.838627 10.122317 7.367548 5.472067 42 H 11.080225 12.219935 13.899513 11.590925 9.509376 43 H 9.681193 11.098177 13.068936 11.516990 9.214989 44 H 6.043524 7.053392 8.983285 8.205429 6.031713 45 H 4.831248 5.466077 7.259168 6.560683 4.499638 46 H 5.805835 6.889577 8.470595 6.395709 4.056914 47 H 5.370486 6.978905 8.883787 7.560852 5.167729 48 H 6.700102 8.115965 9.932089 8.098369 5.710642 41 42 43 44 45 41 H 0.000000 42 H 4.279956 0.000000 43 H 4.949111 2.532331 0.000000 44 H 4.441442 5.919368 4.469391 0.000000 45 H 4.560405 7.160315 6.041317 1.773999 0.000000 46 H 3.499838 6.437039 6.087653 4.752877 4.375510 47 H 4.900888 6.914289 6.022212 4.939773 4.826401 48 H 3.547610 5.178828 4.598627 4.434753 4.736943 46 47 48 46 H 0.000000 47 H 1.776641 0.000000 48 H 1.771021 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338011 0.0735421 0.0655833 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1384717939 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0973654896 Hartrees. 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-44707.chk" B after Tr= -0.000030 -0.000089 0.000124 Rot= 1.000000 0.000004 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.92D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000751 -0.000001607 -0.000000447 2 9 -0.000001609 0.000002819 0.000007351 3 9 0.000004823 -0.000001465 -0.000004137 4 8 0.000001675 -0.000004952 0.000006348 5 7 -0.000000034 -0.000008314 -0.000000690 6 7 -0.000007121 0.000005989 -0.000012865 7 7 0.000012110 -0.000005775 0.000013517 8 7 -0.000003681 0.000006136 -0.000005367 9 7 -0.000001567 0.000003392 -0.000004912 10 6 0.000007998 0.000008719 -0.000005450 11 6 -0.000007638 0.000000935 0.000010218 12 6 -0.000001269 0.000003312 0.000008806 13 6 -0.000011982 -0.000000574 0.000000993 14 6 -0.000000760 0.000007843 -0.000001347 15 6 0.000004455 -0.000000735 -0.000000967 16 6 0.000007530 -0.000003750 -0.000007552 17 6 -0.000008432 0.000002064 0.000007734 18 6 0.000004985 -0.000002039 0.000003841 19 6 -0.000001105 -0.000005961 0.000006857 20 6 -0.000002471 -0.000006014 -0.000003805 21 6 -0.000001452 0.000001800 0.000005849 22 6 0.000002560 -0.000001835 -0.000000383 23 6 0.000001970 0.000002657 -0.000003721 24 6 0.000003394 -0.000000129 0.000009053 25 6 -0.000000996 0.000001654 -0.000003990 26 6 0.000005347 -0.000000239 0.000003055 27 6 0.000001213 -0.000001384 0.000002118 28 6 0.000000789 -0.000002595 0.000003273 29 6 0.000004997 0.000004776 -0.000003341 30 6 -0.000005451 0.000001865 -0.000000583 31 6 0.000001553 -0.000007347 0.000001958 32 1 -0.000003074 -0.000001224 0.000000665 33 1 -0.000005162 -0.000000352 -0.000011846 34 1 0.000004778 0.000001800 -0.000008870 35 1 -0.000004020 0.000000180 -0.000001318 36 1 -0.000001331 -0.000000270 -0.000001013 37 1 0.000002051 -0.000000718 -0.000000470 38 1 0.000000054 0.000000297 -0.000000469 39 1 -0.000000671 -0.000000311 0.000000219 40 1 -0.000000534 0.000000633 -0.000000285 41 1 -0.000000191 0.000000766 0.000001031 42 1 -0.000000144 0.000001334 -0.000002911 43 1 -0.000001865 -0.000000545 -0.000000882 44 1 0.000002221 0.000000209 -0.000001654 45 1 -0.000002478 -0.000001223 0.000000036 46 1 -0.000001081 0.000000237 0.000000025 47 1 0.000001181 0.000000183 0.000000108 48 1 -0.000000316 -0.000000242 -0.000003777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013517 RMS 0.000004445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014124 RMS 0.000003123 Search for a local minimum. Step number 160 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 DE= 6.48D-09 DEPred=-1.26D-10 R=-5.14D+01 Trust test=-5.14D+01 RLast= 8.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00000 0.00018 0.00248 0.00295 0.00385 Eigenvalues --- 0.00518 0.00781 0.00863 0.01125 0.01319 Eigenvalues --- 0.01422 0.01603 0.01654 0.01826 0.01890 Eigenvalues --- 0.01941 0.02024 0.02044 0.02107 0.02151 Eigenvalues --- 0.02176 0.02192 0.02224 0.02243 0.02265 Eigenvalues --- 0.02312 0.02338 0.02396 0.02575 0.02668 Eigenvalues --- 0.02904 0.03368 0.03814 0.04174 0.04394 Eigenvalues --- 0.04657 0.04868 0.05000 0.05189 0.05377 Eigenvalues --- 0.05493 0.05578 0.05904 0.06494 0.06818 Eigenvalues --- 0.07699 0.07934 0.08187 0.08936 0.10767 Eigenvalues --- 0.11351 0.12095 0.13357 0.14044 0.14541 Eigenvalues --- 0.14743 0.15151 0.15310 0.15487 0.15710 Eigenvalues --- 0.15739 0.15903 0.16045 0.16297 0.17010 Eigenvalues --- 0.17473 0.18626 0.18932 0.19528 0.19922 Eigenvalues --- 0.20596 0.20822 0.21346 0.22024 0.22209 Eigenvalues --- 0.22585 0.22906 0.23047 0.23327 0.23676 Eigenvalues --- 0.23935 0.24577 0.25030 0.25233 0.25861 Eigenvalues --- 0.27293 0.27747 0.28301 0.28510 0.29585 Eigenvalues --- 0.30689 0.31935 0.33144 0.33499 0.33824 Eigenvalues --- 0.34137 0.34424 0.34706 0.35279 0.35383 Eigenvalues --- 0.35491 0.35543 0.35688 0.35762 0.35875 Eigenvalues --- 0.35943 0.36313 0.36448 0.36944 0.37456 Eigenvalues --- 0.37961 0.38281 0.38892 0.39918 0.40370 Eigenvalues --- 0.40936 0.41995 0.42844 0.43121 0.44019 Eigenvalues --- 0.44525 0.45025 0.46325 0.46539 0.47162 Eigenvalues --- 0.47865 0.48434 0.48628 0.49537 0.50805 Eigenvalues --- 0.51728 0.52978 0.53359 0.55537 0.56668 Eigenvalues --- 0.60634 0.62711 1.23822 Eigenvalue 1 is 5.37D-07 Eigenvector: D17 D18 D68 D64 D19 1 -0.22725 -0.21120 0.20803 0.20316 -0.19959 D66 D67 D76 D63 D37 1 0.19681 0.15730 0.15536 0.15243 -0.14997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-7.88327347D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10971 0.89029 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016568 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28310 0.00000 0.00001 -0.00000 0.00001 3.28311 R2 3.25236 0.00000 0.00001 0.00000 0.00001 3.25236 R3 2.56798 0.00001 0.00001 -0.00001 0.00001 2.56798 R4 2.53435 0.00001 0.00001 0.00001 0.00002 2.53437 R5 2.65093 0.00001 0.00002 0.00001 0.00002 2.65096 R6 1.84007 -0.00001 -0.00002 -0.00000 -0.00002 1.84004 R7 2.55417 -0.00001 -0.00003 -0.00001 -0.00003 2.55414 R8 2.54570 0.00000 0.00000 0.00001 0.00001 2.54571 R9 2.72666 -0.00000 0.00000 -0.00001 -0.00001 2.72665 R10 2.48936 0.00000 0.00001 0.00001 0.00002 2.48938 R11 2.56830 -0.00001 -0.00003 -0.00000 -0.00003 2.56827 R12 2.48544 0.00001 0.00002 -0.00001 0.00001 2.48545 R13 2.45421 -0.00000 -0.00000 -0.00000 -0.00001 2.45420 R14 2.60919 0.00001 0.00002 -0.00001 0.00001 2.60919 R15 2.18567 -0.00001 -0.00000 0.00001 0.00001 2.18568 R16 2.04181 -0.00000 -0.00001 0.00001 0.00000 2.04182 R17 2.04203 0.00001 0.00003 -0.00001 0.00002 2.04205 R18 2.93058 0.00000 0.00000 0.00001 0.00001 2.93059 R19 2.06058 -0.00000 -0.00000 -0.00003 -0.00003 2.06054 R20 2.05881 0.00000 0.00000 -0.00001 -0.00000 2.05880 R21 2.95059 -0.00000 -0.00002 -0.00001 -0.00002 2.95057 R22 2.87830 -0.00001 -0.00001 0.00000 -0.00001 2.87829 R23 2.89796 0.00000 0.00001 -0.00001 0.00000 2.89796 R24 2.84359 0.00000 0.00000 0.00002 0.00002 2.84361 R25 2.06385 0.00000 0.00001 0.00001 0.00001 2.06386 R26 2.06136 -0.00000 -0.00000 -0.00000 -0.00001 2.06135 R27 2.06391 -0.00000 -0.00000 0.00000 -0.00000 2.06391 R28 2.06257 0.00000 0.00001 -0.00000 0.00001 2.06258 R29 2.57709 0.00001 0.00001 0.00001 0.00002 2.57711 R30 2.03926 -0.00000 0.00000 -0.00000 -0.00000 2.03926 R31 2.78285 0.00001 0.00001 -0.00001 -0.00000 2.78285 R32 2.71120 0.00000 0.00000 0.00002 0.00003 2.71123 R33 2.64193 0.00001 0.00001 0.00000 0.00001 2.64195 R34 2.64076 0.00000 0.00000 -0.00002 -0.00002 2.64074 R35 2.61441 0.00000 0.00000 -0.00001 -0.00001 2.61440 R36 2.04904 -0.00000 -0.00000 -0.00000 -0.00001 2.04903 R37 2.64087 -0.00000 -0.00000 0.00001 0.00001 2.64087 R38 2.04821 -0.00000 -0.00000 0.00000 0.00000 2.04822 R39 2.63930 -0.00000 -0.00001 -0.00000 -0.00001 2.63929 R40 2.61615 0.00001 0.00001 -0.00001 0.00000 2.61615 R41 2.04824 -0.00000 -0.00000 0.00000 0.00000 2.04824 R42 2.04644 0.00000 0.00000 -0.00001 -0.00001 2.04644 R43 2.62958 0.00000 0.00000 0.00001 0.00001 2.62958 R44 2.63055 -0.00000 -0.00001 -0.00001 -0.00001 2.63053 R45 2.61577 0.00000 0.00001 0.00001 0.00002 2.61578 R46 2.04317 -0.00000 -0.00000 0.00002 0.00001 2.04319 R47 2.61483 0.00001 0.00001 0.00001 0.00002 2.61485 R48 2.62513 0.00001 0.00002 0.00001 0.00002 2.62516 R49 2.04653 0.00000 0.00001 0.00000 0.00001 2.04655 R50 2.61110 0.00000 0.00001 -0.00001 -0.00000 2.61110 R51 2.04714 0.00000 0.00000 -0.00000 -0.00000 2.04714 A1 1.55982 0.00001 0.00001 0.00000 0.00002 1.55984 A2 1.87125 0.00001 0.00004 0.00001 0.00005 1.87130 A3 1.91139 -0.00000 -0.00000 0.00001 0.00001 1.91140 A4 2.10248 0.00000 0.00000 -0.00001 -0.00001 2.10247 A5 2.26615 0.00000 0.00001 -0.00001 0.00000 2.26615 A6 1.78734 0.00001 0.00002 -0.00001 0.00001 1.78735 A7 1.78766 0.00000 0.00001 0.00001 0.00002 1.78768 A8 1.96259 0.00000 0.00001 0.00001 0.00002 1.96261 A9 2.00996 -0.00000 -0.00001 -0.00001 -0.00002 2.00994 A10 2.12367 -0.00000 -0.00001 -0.00001 -0.00002 2.12365 A11 2.14953 0.00000 0.00003 0.00001 0.00004 2.14957 A12 1.92837 -0.00000 -0.00001 -0.00001 -0.00002 1.92834 A13 2.14302 0.00000 0.00000 -0.00001 -0.00000 2.14302 A14 2.21180 0.00000 0.00001 0.00002 0.00003 2.21182 A15 1.95294 -0.00001 -0.00003 -0.00000 -0.00003 1.95291 A16 1.91096 0.00000 -0.00002 -0.00001 -0.00003 1.91093 A17 1.85394 0.00001 0.00004 0.00002 0.00005 1.85399 A18 1.92480 0.00000 -0.00001 -0.00001 -0.00002 1.92478 A19 1.91804 0.00000 0.00001 0.00002 0.00003 1.91807 A20 1.90134 -0.00000 0.00001 -0.00001 0.00000 1.90134 A21 1.91806 0.00000 0.00000 0.00000 0.00000 1.91807 A22 1.92542 0.00000 0.00001 -0.00000 0.00000 1.92542 A23 1.86605 -0.00000 -0.00003 -0.00001 -0.00004 1.86600 A24 1.91937 0.00000 0.00003 -0.00001 0.00002 1.91939 A25 1.90638 -0.00000 -0.00001 -0.00001 -0.00002 1.90636 A26 1.92783 -0.00000 -0.00000 0.00004 0.00003 1.92786 A27 1.93840 -0.00000 -0.00002 -0.00002 -0.00004 1.93836 A28 1.92831 -0.00000 -0.00002 0.00000 -0.00002 1.92829 A29 1.88520 0.00000 0.00003 0.00001 0.00004 1.88523 A30 1.91049 0.00000 0.00001 0.00002 0.00004 1.91053 A31 1.90815 -0.00000 -0.00000 0.00000 0.00000 1.90815 A32 1.89248 -0.00000 -0.00000 -0.00002 -0.00002 1.89246 A33 1.91398 -0.00000 0.00000 -0.00001 -0.00000 1.91398 A34 1.93146 -0.00000 -0.00001 -0.00001 -0.00002 1.93144 A35 1.92998 0.00000 0.00001 -0.00001 0.00000 1.92999 A36 1.90150 -0.00000 -0.00001 0.00001 -0.00000 1.90150 A37 1.89357 -0.00000 0.00001 0.00002 0.00002 1.89359 A38 1.89263 -0.00000 -0.00000 0.00001 0.00000 1.89263 A39 1.98378 -0.00000 -0.00001 -0.00001 -0.00002 1.98376 A40 2.13782 -0.00000 -0.00001 -0.00003 -0.00004 2.13778 A41 2.16145 0.00001 0.00002 0.00003 0.00006 2.16151 A42 1.92863 -0.00000 -0.00001 -0.00000 -0.00002 1.92861 A43 2.11514 0.00000 0.00000 -0.00003 -0.00003 2.11511 A44 2.23917 0.00000 0.00001 0.00004 0.00004 2.23921 A45 1.98987 -0.00000 0.00000 -0.00000 -0.00000 1.98987 A46 2.08302 0.00000 0.00000 -0.00001 -0.00000 2.08301 A47 2.21023 0.00000 -0.00001 0.00001 0.00000 2.21024 A48 2.11537 0.00000 0.00000 0.00001 0.00001 2.11538 A49 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A50 2.07589 -0.00000 -0.00000 -0.00001 -0.00002 2.07587 A51 2.10804 0.00000 -0.00000 0.00001 0.00001 2.10805 A52 2.09622 0.00000 -0.00000 0.00002 0.00002 2.09624 A53 2.07873 -0.00000 0.00001 -0.00003 -0.00003 2.07871 A54 2.09142 0.00000 0.00000 -0.00000 0.00000 2.09142 A55 2.10213 -0.00000 -0.00000 0.00001 0.00000 2.10213 A56 2.08960 -0.00000 -0.00000 -0.00000 -0.00000 2.08959 A57 2.09401 -0.00000 0.00001 0.00000 0.00001 2.09402 A58 2.09751 0.00000 -0.00000 0.00001 0.00000 2.09751 A59 2.09166 -0.00000 -0.00000 -0.00001 -0.00001 2.09165 A60 2.09290 0.00000 0.00000 0.00000 0.00001 2.09290 A61 2.08973 -0.00000 0.00000 -0.00001 -0.00001 2.08973 A62 2.10056 -0.00000 -0.00000 0.00000 -0.00000 2.10056 A63 2.10640 -0.00000 -0.00000 0.00001 0.00001 2.10641 A64 2.08100 -0.00000 -0.00001 0.00000 -0.00000 2.08100 A65 2.09577 0.00000 0.00001 -0.00001 -0.00001 2.09576 A66 2.10506 0.00001 0.00002 0.00001 0.00003 2.10509 A67 2.13238 -0.00001 -0.00003 -0.00002 -0.00005 2.13233 A68 2.04529 0.00000 0.00001 0.00001 0.00001 2.04531 A69 2.09118 -0.00000 -0.00000 -0.00001 -0.00001 2.09117 A70 2.09001 -0.00000 -0.00000 0.00001 0.00000 2.09002 A71 2.10193 0.00000 0.00001 0.00000 0.00001 2.10194 A72 2.07173 0.00000 0.00000 -0.00000 0.00000 2.07174 A73 2.07411 -0.00000 -0.00001 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3.06948 D61 -1.11542 -0.00000 -0.00003 -0.00007 -0.00010 -1.11552 D62 0.98211 -0.00000 -0.00003 -0.00008 -0.00011 0.98200 D63 2.39230 0.00000 -0.00014 0.00017 0.00004 2.39234 D64 -0.76856 0.00000 -0.00003 0.00022 0.00019 -0.76838 D65 -1.75095 -0.00000 -0.00017 0.00017 -0.00000 -1.75095 D66 1.37137 -0.00000 -0.00006 0.00021 0.00015 1.37152 D67 0.32942 -0.00000 -0.00016 0.00017 0.00001 0.32944 D68 -2.83144 0.00000 -0.00006 0.00022 0.00016 -2.83128 D69 -0.01320 0.00000 0.00003 0.00003 0.00006 -0.01313 D70 3.14039 0.00000 0.00006 -0.00003 0.00003 3.14042 D71 3.10431 -0.00000 -0.00003 0.00010 0.00006 3.10438 D72 -0.02529 -0.00000 -0.00001 0.00003 0.00003 -0.02526 D73 2.85387 -0.00000 -0.00020 0.00007 -0.00013 2.85375 D74 -0.28872 -0.00000 -0.00017 0.00011 -0.00005 -0.28877 D75 -0.30029 -0.00000 -0.00023 0.00014 -0.00009 -0.30038 D76 2.84030 -0.00000 -0.00019 0.00018 -0.00002 2.84029 D77 3.12812 0.00000 -0.00002 0.00001 -0.00001 3.12812 D78 -0.03432 0.00000 -0.00001 0.00005 0.00004 -0.03427 D79 -0.01247 -0.00000 -0.00005 -0.00003 -0.00008 -0.01256 D80 3.10827 -0.00000 -0.00005 0.00001 -0.00003 3.10824 D81 -3.13130 -0.00000 0.00001 -0.00002 -0.00001 -3.13131 D82 0.00515 -0.00000 0.00000 0.00002 0.00002 0.00517 D83 0.00931 0.00000 0.00004 0.00002 0.00006 0.00937 D84 -3.13743 0.00000 0.00003 0.00006 0.00009 -3.13733 D85 0.00664 0.00000 0.00002 0.00003 0.00004 0.00668 D86 3.13844 0.00000 0.00001 0.00003 0.00004 3.13848 D87 -3.11431 0.00000 0.00001 -0.00002 -0.00001 -3.11432 D88 0.01749 0.00000 0.00001 -0.00002 -0.00001 0.01748 D89 3.14107 0.00000 0.00005 0.00000 0.00005 3.14112 D90 0.00248 0.00000 0.00002 -0.00000 0.00002 0.00250 D91 0.00920 0.00000 0.00005 -0.00000 0.00005 0.00925 D92 -3.12939 0.00000 0.00003 -0.00001 0.00002 -3.12937 D93 3.13901 -0.00000 -0.00005 -0.00002 -0.00007 3.13894 D94 -0.00103 -0.00000 -0.00003 -0.00003 -0.00005 -0.00108 D95 -0.00559 -0.00000 -0.00003 -0.00001 -0.00004 -0.00563 D96 3.13755 0.00000 -0.00000 -0.00002 -0.00002 3.13753 D97 -0.00038 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-0.00145 -0.00000 -0.00003 0.00004 0.00002 -0.00144 D116 3.13815 0.00000 0.00001 0.00005 0.00006 3.13821 D117 -0.00059 0.00000 0.00004 0.00001 0.00005 -0.00054 D118 3.14119 0.00000 0.00003 -0.00001 0.00003 3.14121 D119 -3.14015 -0.00000 -0.00000 0.00001 0.00001 -3.14015 D120 0.00162 -0.00000 -0.00000 -0.00001 -0.00001 0.00161 D121 3.13458 -0.00000 -0.00007 -0.00006 -0.00013 3.13445 D122 0.00168 -0.00000 -0.00002 -0.00008 -0.00010 0.00158 D123 -0.00719 -0.00000 -0.00007 -0.00004 -0.00011 -0.00730 D124 -3.14009 -0.00000 -0.00002 -0.00006 -0.00008 -3.14017 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000796 0.000006 NO RMS Displacement 0.000166 0.000004 NO Predicted change in Energy=-6.696757D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003859 7.876236 6.631021 2 9 0 -2.037047 10.798918 2.859910 3 9 0 2.342214 9.517147 -0.057393 4 8 0 1.068275 8.393901 4.422437 5 7 0 1.132585 11.115942 5.112649 6 7 0 2.111535 10.809550 5.992754 7 7 0 2.806713 12.409465 4.556861 8 7 0 -0.505672 7.375473 6.475018 9 7 0 3.790183 4.383132 12.017797 10 6 0 3.088153 11.611290 5.620240 11 6 0 1.572017 12.064472 4.262971 12 6 0 -0.112554 10.386923 5.120442 13 6 0 -0.073995 9.166333 4.164586 14 6 0 -1.363468 8.305038 4.347121 15 6 0 -1.347532 7.085243 3.417832 16 6 0 -1.492643 7.846369 5.774453 17 6 0 -2.215753 7.206244 8.006557 18 6 0 -0.890252 7.013012 7.750606 19 6 0 3.003488 4.832235 11.298650 20 6 0 0.112405 6.461263 8.677354 21 6 0 -0.129347 6.399372 10.052960 22 6 0 0.812345 5.864722 10.913994 23 6 0 2.024406 5.386796 10.408550 24 6 0 2.280351 5.453971 9.037193 25 6 0 1.330441 5.987271 8.182879 26 6 0 0.038735 9.658075 2.727439 27 6 0 1.155036 9.346379 1.957353 28 6 0 1.257217 9.832173 0.665220 29 6 0 0.283242 10.631362 0.093076 30 6 0 -0.835640 10.950696 0.851975 31 6 0 -0.934595 10.461718 2.140498 32 1 0 4.037310 11.627112 6.136277 33 1 0 0.962862 12.461786 3.463735 34 1 0 0.964363 8.014063 5.312962 35 1 0 -2.225043 8.931591 4.106475 36 1 0 -2.763624 6.975195 8.907100 37 1 0 -1.055021 6.790073 10.460619 38 1 0 0.620379 5.822087 11.979877 39 1 0 3.222560 5.086239 8.647563 40 1 0 1.524306 6.036585 7.118587 41 1 0 1.942020 8.734697 2.376297 42 1 0 0.407301 10.991289 -0.920788 43 1 0 -1.632913 11.572046 0.462333 44 1 0 -0.927936 11.056660 4.845555 45 1 0 -0.261840 10.050334 6.145804 46 1 0 -0.449917 6.493937 3.603668 47 1 0 -2.226149 6.459307 3.588376 48 1 0 -1.345002 7.399284 2.372519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.868067 0.000000 3 F 8.718255 5.415859 0.000000 4 O 4.661341 4.227130 4.790979 0.000000 5 N 5.469124 3.901526 5.545150 2.808921 0.000000 6 N 5.931187 5.198611 6.190945 3.064253 1.351593 7 N 7.656047 5.379174 5.465584 4.377784 2.187420 8 N 2.552653 5.209039 7.441076 2.779855 4.304769 9 N 9.347627 12.608958 13.200945 9.010247 10.003730 10 C 7.216988 5.877673 6.097325 3.983244 2.080208 11 C 6.639851 4.073764 5.074211 3.708407 1.347132 12 C 4.116436 2.997236 5.795893 2.419444 1.442879 13 C 4.041257 2.867245 4.877114 1.402825 2.481055 14 C 2.844460 2.980762 5.882264 2.434532 3.836339 15 C 3.700496 3.818127 5.621884 2.925396 5.026920 16 C 1.737347 4.184314 7.176911 2.947209 4.244987 17 C 1.721075 6.279110 9.546865 5.004127 5.905235 18 C 2.542825 6.290242 8.813875 4.101145 5.280599 19 C 8.193956 11.498724 12.302252 7.982031 9.013981 20 C 3.987572 7.568227 9.518734 4.770021 5.950960 21 C 4.706762 8.644958 10.865007 6.092227 6.945875 22 C 6.078935 9.865779 11.664135 6.971554 7.831569 23 C 6.763910 10.137477 11.255966 6.766861 7.852708 24 C 6.291256 9.239438 9.961161 5.604310 6.984076 25 C 4.976204 7.926281 9.021408 4.472306 5.980696 26 C 5.260255 2.372329 3.616790 2.351831 3.001851 27 C 6.426578 3.621309 2.344729 2.644122 3.617700 28 C 7.587703 4.074731 1.341130 4.027531 4.630683 29 C 7.819238 3.614857 2.345950 4.936180 5.113934 30 C 6.895713 2.344828 3.602884 4.786470 4.696229 31 C 5.579549 1.358918 4.057144 3.673500 3.678984 32 H 7.993241 6.951136 6.759205 4.712332 3.121944 33 H 6.840603 3.482699 4.792896 4.180659 2.135186 34 H 4.183665 4.772981 5.744428 0.973709 3.112889 35 H 2.844936 2.253038 6.208100 3.351848 4.130066 36 H 2.459700 7.191473 10.625123 6.066991 6.835502 37 H 4.432103 8.649045 11.384494 6.598507 7.218001 38 H 6.779741 10.724018 12.708818 7.995607 8.685970 39 H 7.114690 9.684787 9.807355 5.782150 7.295267 40 H 4.911854 7.314327 8.017355 3.610281 5.475134 41 H 6.580376 4.508644 2.587515 2.250835 3.716603 42 H 8.852648 4.506165 2.581169 5.977739 6.078152 43 H 7.320603 2.551358 4.504926 5.751474 5.429683 44 H 4.196718 2.288962 6.091214 3.354724 2.078605 45 H 3.532818 3.809047 6.748707 2.735502 2.036504 46 H 4.195025 4.648120 5.508099 2.566155 5.113146 47 H 3.445317 4.404389 6.596359 3.910440 5.940434 48 H 4.595011 3.503425 4.897487 3.318936 5.240258 6 7 8 9 10 6 N 0.000000 7 N 2.259377 0.000000 8 N 4.344564 6.323946 0.000000 9 N 8.967600 11.002491 7.624361 0.000000 10 C 1.317321 1.359068 5.620353 9.678215 0.000000 11 C 2.204100 1.315244 5.585397 11.138248 2.084759 12 C 2.426131 3.595889 3.325394 9.942352 3.463148 13 C 3.289210 4.355487 2.954931 9.974156 4.253930 14 C 4.588719 5.854975 2.475450 10.038961 5.689382 15 C 5.697880 6.848539 3.184235 10.375785 6.709024 16 C 4.670995 6.386614 1.298709 8.881531 5.931450 17 C 5.980355 8.012432 2.301875 7.754435 7.295914 18 C 5.149221 7.279373 1.380726 6.857963 6.442851 19 C 8.042165 10.144203 6.484574 1.156613 8.843478 20 C 5.487368 7.721326 2.463348 5.385465 6.687586 21 C 6.399727 8.657296 3.727742 4.825819 7.560781 22 C 7.096326 9.339396 4.870734 3.504427 8.137947 23 C 6.993791 9.174538 5.082205 2.591329 7.924884 24 C 6.162738 8.290315 4.244860 3.508602 7.088066 25 C 5.353610 7.521433 2.866218 4.830133 6.425438 26 C 4.035427 4.310294 4.421651 11.322947 4.634900 27 C 4.397752 4.343728 5.201127 11.523470 4.720541 28 C 5.483405 4.918154 6.549572 12.844803 5.574029 29 C 6.179045 5.427240 7.207800 13.911793 6.275135 30 C 5.927341 5.396381 6.671560 13.755244 6.210386 31 C 4.923390 4.861061 5.338253 12.523329 5.441748 32 H 2.097049 2.149651 6.231361 9.334270 1.080483 33 H 3.231914 2.144166 6.090566 12.100841 3.144951 34 H 3.097236 4.825506 1.979690 8.131650 4.188669 35 H 5.088289 6.133272 3.314775 10.929795 6.140222 36 H 6.852946 8.915409 3.342692 7.703740 8.157213 37 H 6.793018 9.019141 4.065648 5.629758 7.989949 38 H 7.933724 10.162419 5.829620 3.481334 8.947053 39 H 6.406144 8.398595 4.884696 3.489274 7.194375 40 H 4.938981 6.987174 2.515475 5.645384 5.980635 41 H 4.172830 4.359641 4.963688 10.738265 4.484592 42 H 7.122815 6.145977 8.282849 14.917057 7.096225 43 H 6.722191 6.097271 7.418509 14.649888 6.992425 44 H 3.258145 3.982590 4.047788 10.873714 4.127556 45 H 2.496546 4.184048 2.706051 9.111331 3.732995 46 H 5.558173 6.819654 3.004141 9.655646 6.540015 47 H 6.597056 7.853155 3.483117 10.562287 7.675494 48 H 6.056704 6.863673 4.187546 11.335726 6.923984 11 12 13 14 15 11 C 0.000000 12 C 2.527292 0.000000 13 C 3.334404 1.550803 0.000000 14 C 4.770483 2.548933 1.561374 0.000000 15 C 5.833589 3.914735 2.551563 1.533536 0.000000 16 C 5.428546 2.964252 2.519234 1.504773 2.480733 17 C 7.208607 4.782241 4.815581 3.914743 4.671707 18 C 6.613896 4.348087 4.261761 3.671100 4.357437 19 C 10.190935 8.873248 8.896638 8.913721 9.279802 20 C 7.281017 5.302173 5.264715 4.932406 5.493937 21 C 8.277196 6.342758 6.506311 6.140946 6.780805 22 C 9.124151 7.407495 7.565761 7.335743 7.896024 23 C 9.086482 7.584982 7.594423 7.532247 7.945114 24 C 8.184966 6.738022 6.562535 6.588078 6.884752 25 C 7.235773 5.551369 5.312773 5.228980 5.575192 26 C 3.240302 2.506107 1.523125 2.533822 3.002973 27 C 3.588562 3.562956 2.532748 3.624672 3.675403 28 C 4.245712 4.693935 3.802766 4.770380 4.680514 29 C 4.593775 5.048843 4.341788 5.120580 5.127221 30 C 4.321135 4.365834 3.838939 4.415219 4.667696 31 C 3.654698 3.092154 2.552565 3.115186 3.633550 32 H 3.127016 4.448748 5.181296 6.588297 7.550831 33 H 1.080604 2.864656 3.525092 4.844661 5.852115 34 H 4.228184 2.612906 1.929943 2.536989 3.130349 35 H 4.925150 2.758393 2.164599 1.092149 2.157140 36 H 8.140421 5.745158 5.875936 4.952002 5.670052 37 H 8.551693 6.507154 6.800665 6.305958 7.055036 38 H 9.971140 8.272047 8.529062 8.267990 8.875632 39 H 8.405039 7.187546 6.900110 7.063011 7.227160 40 H 6.670251 5.059381 4.590861 4.600668 4.800284 41 H 3.844976 3.805451 2.729213 3.872339 3.824480 42 H 5.420299 6.093600 5.424310 6.172716 6.095921 43 H 4.995890 5.041229 4.682346 5.083062 5.380318 44 H 2.757690 1.090393 2.183179 2.830115 4.241062 45 H 3.311321 1.089471 2.177606 2.737682 4.172808 46 H 5.962697 4.191630 2.756383 2.160413 1.090822 47 H 6.804338 4.716003 3.505963 2.174082 1.092176 48 H 5.817800 4.242169 2.819473 2.172506 1.091470 16 17 18 19 20 16 C 0.000000 17 C 2.432064 0.000000 18 C 2.227676 1.363746 0.000000 19 C 7.734142 6.611677 5.701370 0.000000 20 C 3.594653 2.534814 1.472620 4.228864 0.000000 21 C 4.717838 3.031813 2.501272 3.717839 1.398058 22 C 5.971162 4.407068 3.771529 2.452570 2.418333 23 C 6.316168 5.201817 4.266670 1.434719 2.794148 24 C 5.532135 4.934331 3.760138 2.454317 2.417459 25 C 4.150489 3.753995 2.484045 3.720379 1.397421 26 C 3.861566 6.242057 5.752529 10.273468 6.754741 27 C 4.881648 7.248122 6.571879 10.538221 7.387110 28 C 6.132651 8.535353 7.922246 11.879338 8.767435 29 C 6.571758 8.977728 8.550282 12.907149 9.545090 30 C 5.856560 8.192294 7.943517 12.700689 9.071404 31 C 4.511884 6.830090 6.585503 11.448639 7.735007 32 H 6.708600 7.883071 6.940954 8.595885 6.967636 33 H 5.715855 7.639473 7.176381 11.124751 7.994459 34 H 2.505588 4.245134 3.222392 7.078879 3.802125 35 H 2.120440 4.264686 4.329238 9.791304 5.697290 36 H 3.491105 1.079131 2.201915 6.600862 2.930606 37 H 4.823631 2.746436 2.724155 4.583332 2.156625 38 H 6.860748 5.074131 4.646185 2.668911 3.401946 39 H 6.173023 5.872015 4.629493 2.672223 3.400683 40 H 3.766164 4.018039 2.680102 4.594711 2.145594 41 H 4.912586 7.164012 6.314203 9.796137 6.944013 42 H 7.637183 10.045121 9.628261 13.927986 10.617553 43 H 6.489913 8.735860 8.628747 13.577446 9.831217 44 H 3.389353 5.145494 4.979140 9.789892 6.073110 45 H 2.551517 3.920335 3.492222 8.027624 4.407974 46 H 2.762002 4.796977 4.202431 8.596511 5.104857 47 H 2.690893 4.480887 4.406288 9.457526 5.600584 48 H 3.434361 5.704197 5.411084 10.255483 6.538721 21 22 23 24 25 21 C 0.000000 22 C 1.383479 0.000000 23 C 2.406326 1.397490 0.000000 24 C 2.780685 2.417879 1.396653 0.000000 25 C 2.407906 2.782522 2.407440 1.384409 0.000000 26 C 8.019392 9.055810 9.010337 7.906474 6.701129 27 C 8.710531 9.615654 9.373198 8.157286 7.076126 28 C 10.091399 10.998907 10.736965 9.502914 8.444159 29 C 10.829555 11.836093 11.702398 10.525733 9.386646 30 C 10.289389 11.394175 11.422127 10.340270 9.114256 31 C 8.930741 10.057754 10.142544 9.109216 7.852480 32 H 7.747948 8.150591 7.825959 7.043429 6.582061 33 H 9.020181 9.952400 9.970597 9.050341 8.020273 34 H 5.125525 6.001195 5.830200 4.706994 3.532467 35 H 6.794465 8.060628 8.386866 7.530232 6.158535 36 H 2.929843 4.248332 5.263325 5.269984 4.273389 37 H 1.084300 2.132811 3.384490 3.864714 3.394557 38 H 2.146708 1.083870 2.151705 3.398588 3.866350 39 H 3.864549 3.398806 2.151043 1.083880 2.146603 40 H 3.387732 3.865429 3.390602 2.142917 1.082928 41 H 8.287065 9.077731 8.702431 7.432709 6.452811 42 H 11.907847 12.903791 12.742812 11.546930 10.429244 43 H 10.999882 12.156894 12.270311 11.237113 9.978879 44 H 7.031724 8.173784 8.474113 7.697600 6.475855 45 H 5.349106 6.434971 6.719115 5.995783 4.815964 46 H 6.457946 7.445138 7.324920 6.169204 4.939186 47 H 6.796397 7.953029 8.107544 7.142048 5.829375 48 H 7.840077 8.942361 8.943199 7.832325 6.550730 26 27 28 29 30 26 C 0.000000 27 C 1.391516 0.000000 28 C 2.401615 1.384212 0.000000 29 C 2.819032 2.426259 1.383719 0.000000 30 C 2.439830 2.785406 2.380341 1.389173 0.000000 31 C 1.392017 2.375728 2.716028 2.388272 1.381732 32 H 5.611228 5.565308 6.393996 7.183650 7.219906 33 H 3.042521 3.465815 3.851388 3.895340 3.512733 34 H 3.200702 3.615458 4.999279 5.878894 5.635977 35 H 2.748492 4.026874 4.977893 5.028727 4.074187 36 H 7.296524 8.323304 9.605106 10.016884 9.187316 37 H 8.320084 9.150114 10.514307 11.136983 10.473058 38 H 10.032981 10.637550 12.021140 12.827269 12.339077 39 H 8.129347 8.196484 9.492326 10.609770 10.565606 40 H 5.882541 6.142429 7.491580 8.485872 8.305918 41 H 2.144393 1.081209 2.145039 3.400291 3.866472 42 H 3.901648 3.398313 2.140404 1.082985 2.165465 43 H 3.404174 3.867989 3.379523 2.166308 1.083301 44 H 2.716046 3.950386 4.873342 4.922793 3.996052 45 H 3.453901 4.477300 5.691391 6.104935 5.400420 46 H 3.319387 3.663694 4.763675 5.475406 5.251981 47 H 4.012858 4.735803 5.661705 5.993347 5.440035 48 H 2.672608 3.195893 3.950362 4.277075 3.896669 31 32 33 34 35 31 C 0.000000 32 H 6.484152 0.000000 33 H 3.058034 4.158292 0.000000 34 H 4.434138 4.814040 4.816833 0.000000 35 H 2.805639 7.113578 4.799805 3.531257 0.000000 36 H 7.828671 8.693129 8.580186 5.281568 5.211866 37 H 9.095047 8.247952 9.230198 5.663429 6.806628 38 H 10.988971 8.917476 10.804053 7.026438 8.930615 39 H 9.408485 7.053608 9.293922 4.979073 8.067501 40 H 7.099955 6.207585 7.413256 2.735733 5.613510 41 H 3.363498 5.185919 4.004055 3.177913 4.516270 42 H 3.384169 7.961369 4.657794 6.930644 6.036966 43 H 2.129957 8.021727 4.066706 6.552381 4.538987 44 H 2.769717 5.161883 2.731103 3.613400 2.597046 45 H 4.082195 4.579193 3.809001 2.518650 3.043783 46 H 4.256650 7.273156 6.134390 2.689359 3.057130 47 H 4.447893 8.510519 6.798167 3.945989 2.525987 48 H 3.098511 7.810870 5.669737 3.789106 2.475689 36 37 38 39 40 36 H 0.000000 37 H 2.316682 0.000000 38 H 4.714138 2.460104 0.000000 39 H 6.282508 4.948528 4.291519 0.000000 40 H 4.739843 4.288339 4.949266 2.474872 0.000000 41 H 8.239558 8.838556 10.122192 7.367482 5.472075 42 H 11.080214 12.219861 13.899395 11.590885 9.509381 43 H 9.681097 11.098061 13.068786 11.516914 9.214938 44 H 6.043530 7.053286 8.983127 8.205352 6.031692 45 H 4.831165 5.465900 7.258979 6.560646 4.499645 46 H 5.806138 6.889965 8.470997 6.396059 4.057263 47 H 5.370647 6.979160 8.884034 7.561027 5.167882 48 H 6.700230 8.116193 9.932351 8.098702 5.710958 41 42 43 44 45 41 H 0.000000 42 H 4.279993 0.000000 43 H 4.949137 2.532346 0.000000 44 H 4.441328 5.919277 4.469369 0.000000 45 H 4.560382 7.160298 6.041300 1.773985 0.000000 46 H 3.499829 6.436746 6.087254 4.752812 4.375590 47 H 4.901037 6.914222 6.021974 4.939788 4.826430 48 H 3.547937 5.178700 4.598222 4.434665 4.736981 46 47 48 46 H 0.000000 47 H 1.776636 0.000000 48 H 1.771034 1.771520 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338014 0.0735444 0.0655836 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1511838873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.1100769271 Hartrees. 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-44707.chk" B after Tr= 0.000329 0.000000 -0.000045 Rot= 1.000000 -0.000002 0.000004 -0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000242 0.000001625 0.000000763 2 9 -0.000004139 0.000001002 0.000000124 3 9 -0.000002092 0.000002157 0.000001813 4 8 0.000000535 0.000001141 -0.000003992 5 7 -0.000000209 -0.000002189 -0.000001987 6 7 0.000004750 0.000007831 -0.000004149 7 7 0.000008877 0.000003217 0.000001018 8 7 0.000001075 -0.000000493 -0.000005567 9 7 -0.000010065 0.000005432 -0.000010142 10 6 -0.000002768 -0.000003306 0.000002688 11 6 -0.000003473 -0.000005716 0.000010578 12 6 0.000001370 -0.000004485 -0.000001286 13 6 0.000005656 0.000000131 0.000006304 14 6 0.000001568 0.000001121 0.000000085 15 6 -0.000004034 -0.000001298 0.000002012 16 6 -0.000001292 0.000003216 -0.000004668 17 6 -0.000000990 0.000000436 -0.000002859 18 6 -0.000003545 0.000002742 0.000005992 19 6 0.000002863 -0.000000766 0.000005241 20 6 -0.000003030 0.000002470 0.000005365 21 6 -0.000006313 -0.000002386 0.000002727 22 6 0.000007754 -0.000003526 0.000001358 23 6 0.000001972 -0.000002808 0.000004797 24 6 0.000005380 -0.000002816 0.000006284 25 6 0.000005112 0.000001229 -0.000006398 26 6 0.000004024 -0.000000640 0.000002738 27 6 0.000002032 -0.000001834 -0.000000335 28 6 -0.000002770 -0.000002965 0.000000900 29 6 0.000003232 -0.000000839 -0.000000011 30 6 0.000003570 0.000002797 -0.000003230 31 6 -0.000000858 -0.000003876 0.000000410 32 1 -0.000002790 0.000000688 -0.000002247 33 1 -0.000000889 0.000002047 -0.000002553 34 1 -0.000001233 0.000001053 0.000001606 35 1 0.000002221 -0.000002343 -0.000000503 36 1 0.000001401 -0.000003781 0.000000454 37 1 -0.000001369 0.000001328 -0.000002510 38 1 -0.000000127 0.000000547 -0.000001783 39 1 -0.000000899 0.000000196 -0.000000335 40 1 -0.000000604 -0.000001668 -0.000002605 41 1 -0.000004830 0.000003215 -0.000001901 42 1 0.000000042 0.000000046 0.000001294 43 1 -0.000000678 0.000001581 -0.000001146 44 1 -0.000009050 0.000005618 -0.000002651 45 1 0.000001744 -0.000001011 0.000001375 46 1 0.000001644 -0.000001240 -0.000000621 47 1 0.000000786 -0.000001406 -0.000001756 48 1 0.000000680 -0.000001472 -0.000000694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010578 RMS 0.000003415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015204 RMS 0.000002345 Search for a local minimum. Step number 161 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 DE= -2.10D-09 DEPred=-6.70D-09 R= 3.14D-01 Trust test= 3.14D-01 RLast= 9.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00018 0.00107 0.00218 0.00280 0.00398 Eigenvalues --- 0.00681 0.00785 0.00998 0.01098 0.01299 Eigenvalues --- 0.01543 0.01630 0.01713 0.01792 0.01853 Eigenvalues --- 0.01961 0.02025 0.02105 0.02126 0.02149 Eigenvalues --- 0.02179 0.02193 0.02203 0.02240 0.02265 Eigenvalues --- 0.02296 0.02350 0.02444 0.02568 0.02650 Eigenvalues --- 0.02854 0.03180 0.03808 0.04222 0.04250 Eigenvalues --- 0.04636 0.04783 0.04975 0.05226 0.05417 Eigenvalues --- 0.05476 0.05582 0.05931 0.06544 0.06659 Eigenvalues --- 0.07444 0.07923 0.08015 0.08937 0.10509 Eigenvalues --- 0.11435 0.13170 0.13506 0.14025 0.14495 Eigenvalues --- 0.14601 0.15127 0.15213 0.15484 0.15677 Eigenvalues --- 0.15780 0.15904 0.15973 0.16111 0.16909 Eigenvalues --- 0.17825 0.18257 0.19119 0.19236 0.19833 Eigenvalues --- 0.20562 0.20963 0.21289 0.22039 0.22214 Eigenvalues --- 0.22600 0.22896 0.23063 0.23307 0.23687 Eigenvalues --- 0.23928 0.24532 0.24899 0.25177 0.25808 Eigenvalues --- 0.27180 0.27859 0.28285 0.28766 0.29663 Eigenvalues --- 0.30204 0.32865 0.33260 0.33434 0.33947 Eigenvalues --- 0.34143 0.34699 0.34818 0.35302 0.35358 Eigenvalues --- 0.35515 0.35563 0.35651 0.35765 0.35829 Eigenvalues --- 0.36104 0.36394 0.36537 0.37170 0.37634 Eigenvalues --- 0.37838 0.37991 0.38752 0.40008 0.40347 Eigenvalues --- 0.40992 0.41891 0.42977 0.43013 0.44075 Eigenvalues --- 0.44378 0.45739 0.46347 0.46510 0.47453 Eigenvalues --- 0.47806 0.48298 0.48615 0.49632 0.50332 Eigenvalues --- 0.51740 0.52680 0.53598 0.54951 0.56259 Eigenvalues --- 0.60690 0.62751 1.25355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-4.42054380D-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=T Rises=F RFO-DIIS coefs: 0.01529 0.02674 0.73437 0.22360 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026272 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 -0.00000 0.00000 3.28311 R2 3.25236 0.00000 -0.00000 -0.00000 -0.00000 3.25236 R3 2.56798 0.00000 0.00001 -0.00000 0.00001 2.56799 R4 2.53437 -0.00000 -0.00001 0.00000 -0.00000 2.53436 R5 2.65096 -0.00000 -0.00001 0.00000 -0.00001 2.65095 R6 1.84004 0.00000 -0.00000 0.00000 0.00000 1.84004 R7 2.55414 -0.00000 0.00000 0.00000 0.00000 2.55414 R8 2.54571 -0.00000 -0.00001 -0.00000 -0.00001 2.54570 R9 2.72665 0.00001 0.00001 0.00000 0.00001 2.72666 R10 2.48938 -0.00000 -0.00001 0.00000 -0.00001 2.48936 R11 2.56827 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R12 2.48545 0.00001 0.00001 0.00000 0.00001 2.48546 R13 2.45420 0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60919 0.00001 0.00001 0.00000 0.00002 2.60921 R15 2.18568 -0.00002 -0.00001 0.00000 -0.00001 2.18567 R16 2.04182 -0.00000 -0.00001 -0.00000 -0.00001 2.04181 R17 2.04205 0.00000 0.00001 0.00000 0.00001 2.04206 R18 2.93059 0.00000 -0.00001 -0.00000 -0.00001 2.93058 R19 2.06054 0.00001 0.00003 -0.00000 0.00003 2.06057 R20 2.05880 0.00000 0.00000 -0.00000 0.00000 2.05881 R21 2.95057 0.00000 0.00000 0.00000 0.00000 2.95057 R22 2.87829 -0.00000 -0.00001 0.00000 -0.00000 2.87829 R23 2.89796 0.00000 0.00001 0.00000 0.00001 2.89797 R24 2.84361 -0.00000 -0.00002 0.00000 -0.00002 2.84359 R25 2.06386 -0.00000 -0.00001 -0.00000 -0.00001 2.06385 R26 2.06135 0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 0.00000 0.00000 -0.00000 0.00000 2.06258 R29 2.57711 -0.00000 -0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 0.00000 0.00000 -0.00000 0.00000 2.03926 R31 2.78285 0.00000 0.00001 0.00000 0.00001 2.78286 R32 2.71123 -0.00001 -0.00002 0.00000 -0.00002 2.71120 R33 2.64195 0.00000 0.00000 -0.00000 0.00000 2.64195 R34 2.64074 0.00001 0.00002 0.00000 0.00002 2.64076 R35 2.61440 0.00000 0.00001 0.00000 0.00001 2.61441 R36 2.04903 0.00000 0.00000 -0.00000 0.00000 2.04903 R37 2.64087 -0.00000 -0.00001 0.00000 -0.00001 2.64086 R38 2.04822 -0.00000 -0.00000 0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 0.00000 0.00000 0.00000 2.63929 R40 2.61615 0.00001 0.00001 0.00000 0.00001 2.61616 R41 2.04824 -0.00000 -0.00000 0.00000 -0.00000 2.04824 R42 2.04644 0.00000 0.00001 0.00000 0.00001 2.04645 R43 2.62958 -0.00000 -0.00001 0.00000 -0.00001 2.62958 R44 2.63053 0.00000 0.00001 0.00000 0.00001 2.63054 R45 2.61578 -0.00000 -0.00001 0.00000 -0.00001 2.61577 R46 2.04319 -0.00001 -0.00002 0.00000 -0.00002 2.04317 R47 2.61485 -0.00000 -0.00001 0.00000 -0.00001 2.61484 R48 2.62516 -0.00000 -0.00000 0.00000 -0.00000 2.62515 R49 2.04655 -0.00000 -0.00000 0.00000 -0.00000 2.04654 R50 2.61110 0.00000 0.00001 0.00000 0.00001 2.61111 R51 2.04714 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55984 0.00000 -0.00000 0.00000 -0.00000 1.55983 A2 1.87130 -0.00000 -0.00001 0.00000 -0.00001 1.87130 A3 1.91140 -0.00001 -0.00001 -0.00000 -0.00001 1.91139 A4 2.10247 0.00000 0.00001 0.00000 0.00001 2.10248 A5 2.26615 0.00000 0.00001 0.00000 0.00001 2.26616 A6 1.78735 0.00000 0.00001 0.00000 0.00001 1.78736 A7 1.78768 -0.00000 -0.00001 0.00000 -0.00001 1.78767 A8 1.96261 -0.00000 -0.00001 -0.00000 -0.00001 1.96260 A9 2.00994 0.00000 0.00001 -0.00000 0.00000 2.00995 A10 2.12365 0.00000 0.00001 -0.00000 0.00001 2.12365 A11 2.14957 -0.00000 -0.00001 0.00000 -0.00001 2.14956 A12 1.92834 0.00000 0.00001 0.00000 0.00001 1.92835 A13 2.14302 -0.00000 0.00001 0.00000 0.00001 2.14303 A14 2.21182 -0.00000 -0.00002 -0.00000 -0.00002 2.21180 A15 1.95291 0.00000 0.00000 -0.00000 0.00000 1.95291 A16 1.91093 0.00000 0.00001 -0.00000 0.00000 1.91093 A17 1.85399 -0.00000 -0.00001 -0.00000 -0.00001 1.85398 A18 1.92478 0.00000 0.00001 -0.00000 0.00001 1.92479 A19 1.91807 -0.00000 -0.00002 0.00001 -0.00001 1.91806 A20 1.90134 0.00000 0.00001 0.00000 0.00001 1.90135 A21 1.91807 -0.00000 -0.00000 0.00000 -0.00000 1.91807 A22 1.92542 0.00000 0.00000 -0.00000 0.00000 1.92542 A23 1.86600 0.00000 0.00001 -0.00000 0.00001 1.86601 A24 1.91939 0.00000 0.00001 0.00000 0.00001 1.91940 A25 1.90636 0.00000 0.00001 0.00000 0.00001 1.90638 A26 1.92786 -0.00000 -0.00003 -0.00000 -0.00004 1.92782 A27 1.93836 0.00000 0.00002 -0.00000 0.00002 1.93838 A28 1.92829 0.00000 -0.00000 0.00000 0.00000 1.92829 A29 1.88523 -0.00000 -0.00001 0.00000 -0.00000 1.88523 A30 1.91053 -0.00000 -0.00002 -0.00000 -0.00002 1.91050 A31 1.90815 0.00000 -0.00000 -0.00000 -0.00000 1.90815 A32 1.89246 0.00000 0.00001 0.00000 0.00002 1.89248 A33 1.91398 0.00000 0.00001 0.00000 0.00001 1.91399 A34 1.93144 0.00000 0.00001 -0.00000 0.00001 1.93145 A35 1.92999 0.00000 0.00001 0.00000 0.00001 1.93000 A36 1.90150 -0.00000 -0.00001 0.00000 -0.00001 1.90149 A37 1.89359 -0.00000 -0.00001 0.00000 -0.00001 1.89358 A38 1.89263 -0.00000 -0.00001 -0.00000 -0.00001 1.89263 A39 1.98376 -0.00000 0.00001 0.00000 0.00001 1.98376 A40 2.13778 0.00000 0.00002 -0.00000 0.00002 2.13780 A41 2.16151 0.00000 -0.00003 0.00000 -0.00003 2.16148 A42 1.92861 0.00000 0.00000 0.00000 0.00000 1.92862 A43 2.11511 0.00000 0.00003 -0.00000 0.00003 2.11514 A44 2.23921 -0.00000 -0.00003 0.00000 -0.00003 2.23918 A45 1.98987 -0.00000 0.00000 -0.00000 0.00000 1.98988 A46 2.08301 0.00000 0.00001 -0.00000 0.00001 2.08302 A47 2.21024 -0.00000 -0.00001 0.00000 -0.00001 2.21023 A48 2.11538 -0.00000 -0.00001 0.00000 -0.00001 2.11537 A49 2.09193 0.00000 -0.00000 0.00000 -0.00000 2.09193 A50 2.07587 0.00000 0.00001 -0.00000 0.00001 2.07588 A51 2.10805 -0.00000 -0.00001 0.00000 -0.00001 2.10804 A52 2.09624 -0.00000 -0.00002 -0.00000 -0.00002 2.09622 A53 2.07871 0.00000 0.00003 -0.00000 0.00003 2.07874 A54 2.09142 0.00000 0.00000 -0.00000 0.00000 2.09142 A55 2.10213 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0.00000 -0.00000 2.07411 A74 2.13734 0.00000 0.00000 -0.00000 0.00000 2.13734 A75 2.06441 -0.00000 -0.00000 0.00000 -0.00000 2.06441 A76 2.09256 0.00000 0.00000 0.00000 0.00000 2.09257 A77 2.12621 -0.00000 -0.00000 -0.00000 -0.00000 2.12621 A78 2.07805 -0.00000 0.00000 0.00000 0.00000 2.07805 A79 2.12719 -0.00000 -0.00000 -0.00000 -0.00000 2.12719 A80 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A81 2.07979 0.00000 0.00001 -0.00000 0.00001 2.07980 A82 2.05327 -0.00000 -0.00001 0.00000 -0.00001 2.05327 A83 2.15009 -0.00000 -0.00000 -0.00000 -0.00000 2.15009 A84 3.13947 0.00000 0.00003 0.00000 0.00003 3.13951 A85 3.14452 0.00000 0.00001 -0.00000 0.00001 3.14453 D1 -0.00086 -0.00000 -0.00002 -0.00000 -0.00002 -0.00088 D2 3.12340 -0.00000 -0.00006 -0.00001 -0.00007 3.12333 D3 0.00783 0.00000 0.00003 0.00000 0.00003 0.00786 D4 -3.11167 0.00000 0.00009 0.00000 0.00009 -3.11157 D5 1.15830 -0.00000 -0.00000 -0.00003 -0.00003 1.15827 D6 -0.96097 -0.00000 -0.00001 -0.00003 -0.00004 -0.96101 D7 -3.05786 0.00000 0.00002 -0.00003 -0.00001 -3.05787 D8 0.00899 -0.00000 -0.00002 0.00000 -0.00002 0.00897 D9 3.07332 -0.00000 0.00004 0.00000 0.00004 3.07336 D10 -0.01114 0.00000 0.00003 0.00000 0.00003 -0.01111 D11 3.13154 0.00000 0.00001 -0.00001 0.00000 3.13155 D12 -3.06597 0.00000 -0.00004 0.00000 -0.00004 -3.06601 D13 0.07671 -0.00000 -0.00006 -0.00001 -0.00006 0.07665 D14 -1.59065 0.00000 0.00013 -0.00000 0.00013 -1.59052 D15 2.55308 0.00000 0.00011 0.00001 0.00012 2.55320 D16 0.50254 -0.00000 0.00010 0.00001 0.00011 0.50265 D17 1.45605 0.00000 0.00021 -0.00000 0.00021 1.45625 D18 -0.68341 0.00000 0.00019 0.00001 0.00019 -0.68322 D19 -2.73395 0.00000 0.00018 0.00000 0.00018 -2.73377 D20 -0.00430 0.00000 0.00002 -0.00000 0.00001 -0.00429 D21 3.13071 0.00000 0.00002 0.00000 0.00002 3.13073 D22 -0.00208 -0.00000 -0.00000 0.00000 0.00000 -0.00208 D23 -3.13699 -0.00000 -0.00001 -0.00000 -0.00001 -3.13699 D24 0.00782 -0.00000 -0.00001 -0.00000 -0.00002 0.00781 D25 -3.13491 0.00000 0.00000 0.00000 0.00001 -3.13491 D26 -0.00637 0.00000 0.00001 0.00000 0.00001 -0.00636 D27 -3.13035 0.00000 0.00005 0.00001 0.00006 -3.13030 D28 0.01277 0.00000 0.00001 -0.00000 0.00001 0.01277 D29 -3.13983 -0.00000 -0.00005 -0.00000 -0.00005 -3.13989 D30 0.88819 -0.00000 0.00010 0.00000 0.00010 0.88829 D31 3.01107 -0.00000 0.00011 0.00000 0.00011 3.01117 D32 -1.15376 -0.00000 0.00008 0.00000 0.00008 -1.15368 D33 3.01973 0.00000 0.00012 -0.00000 0.00011 3.01985 D34 -1.14058 0.00000 0.00012 -0.00000 0.00012 -1.14046 D35 0.97778 -0.00000 0.00010 -0.00000 0.00009 0.97788 D36 -1.16705 0.00000 0.00012 0.00000 0.00013 -1.16693 D37 0.95582 0.00000 0.00013 0.00000 0.00013 0.95596 D38 3.07419 -0.00000 0.00010 0.00000 0.00011 3.07429 D39 -1.01756 0.00000 0.00013 0.00001 0.00014 -1.01743 D40 1.10598 0.00000 0.00011 0.00001 0.00012 1.10609 D41 -3.10989 0.00000 0.00012 0.00001 0.00013 -3.10976 D42 -3.13605 0.00000 0.00012 0.00001 0.00013 -3.13592 D43 -1.01251 0.00000 0.00010 0.00001 0.00011 -1.01240 D44 1.05481 0.00000 0.00012 0.00001 0.00013 1.05494 D45 1.04168 0.00000 0.00012 0.00001 0.00013 1.04181 D46 -3.11796 -0.00000 0.00010 0.00000 0.00011 -3.11785 D47 -1.05064 0.00000 0.00012 0.00001 0.00013 -1.05052 D48 -0.03158 0.00000 0.00012 0.00000 0.00012 -0.03146 D49 -3.13962 0.00000 0.00007 -0.00000 0.00007 -3.13955 D50 2.04305 0.00000 0.00013 0.00000 0.00013 2.04319 D51 -1.06499 0.00000 0.00009 -0.00000 0.00008 -1.06490 D52 -2.12692 0.00000 0.00013 0.00001 0.00013 -2.12678 D53 1.04823 0.00000 0.00008 0.00000 0.00008 1.04832 D54 0.99085 0.00000 0.00007 0.00001 0.00007 0.99092 D55 3.08904 0.00000 0.00007 0.00001 0.00008 3.08911 D56 -1.09663 0.00000 0.00008 0.00000 0.00008 -1.09654 D57 -1.14304 -0.00000 0.00007 0.00000 0.00008 -1.14296 D58 0.95515 -0.00000 0.00008 0.00000 0.00008 0.95523 D59 3.05268 -0.00000 0.00008 0.00000 0.00009 3.05276 D60 3.06948 0.00000 0.00007 0.00000 0.00008 3.06955 D61 -1.11552 0.00000 0.00008 0.00000 0.00008 -1.11544 D62 0.98200 0.00000 0.00008 0.00000 0.00008 0.98209 D63 2.39234 -0.00000 -0.00018 0.00004 -0.00014 2.39220 D64 -0.76838 -0.00000 -0.00022 0.00003 -0.00019 -0.76856 D65 -1.75095 0.00000 -0.00017 0.00004 -0.00013 -1.75108 D66 1.37152 0.00000 -0.00021 0.00003 -0.00018 1.37134 D67 0.32944 -0.00000 -0.00018 0.00004 -0.00014 0.32929 D68 -2.83128 -0.00000 -0.00022 0.00003 -0.00019 -2.83147 D69 -0.01313 -0.00000 -0.00003 -0.00000 -0.00003 -0.01316 D70 3.14042 0.00000 0.00004 0.00000 0.00004 3.14046 D71 3.10438 -0.00000 -0.00009 -0.00000 -0.00010 3.10428 D72 -0.02526 -0.00000 -0.00003 -0.00000 -0.00003 -0.02529 D73 2.85375 0.00000 -0.00008 0.00004 -0.00004 2.85370 D74 -0.28877 0.00000 -0.00012 0.00004 -0.00008 -0.28885 D75 -0.30038 -0.00000 -0.00015 0.00004 -0.00011 -0.30049 D76 2.84029 -0.00000 -0.00019 0.00004 -0.00015 2.84014 D77 3.12812 0.00000 -0.00001 -0.00000 -0.00001 3.12810 D78 -0.03427 -0.00000 -0.00006 0.00000 -0.00005 -0.03433 D79 -0.01256 0.00000 0.00003 -0.00000 0.00002 -0.01253 D80 3.10824 -0.00000 -0.00002 0.00000 -0.00002 3.10822 D81 -3.13131 0.00000 0.00003 -0.00000 0.00003 -3.13129 D82 0.00517 -0.00000 -0.00002 0.00000 -0.00002 0.00515 D83 0.00937 -0.00000 -0.00001 0.00000 -0.00001 0.00936 D84 -3.13733 -0.00000 -0.00006 0.00000 -0.00005 -3.13739 D85 0.00668 -0.00000 -0.00003 0.00001 -0.00002 0.00666 D86 3.13848 -0.00000 -0.00003 0.00000 -0.00003 3.13845 D87 -3.11432 0.00000 0.00002 -0.00000 0.00002 -3.11430 D88 0.01748 0.00000 0.00002 -0.00000 0.00001 0.01749 D89 3.14112 0.00000 0.00000 -0.00000 0.00000 3.14112 D90 0.00250 0.00000 0.00001 -0.00000 0.00001 0.00251 D91 0.00925 0.00000 0.00001 0.00000 0.00001 0.00926 D92 -3.12937 0.00000 0.00001 -0.00000 0.00001 -3.12935 D93 3.13894 0.00000 0.00001 -0.00000 0.00001 3.13895 D94 -0.00108 0.00000 0.00002 -0.00000 0.00002 -0.00106 D95 -0.00563 0.00000 0.00001 -0.00000 0.00001 -0.00563 D96 3.13753 0.00000 0.00002 -0.00000 0.00002 3.13755 D97 -0.00038 -0.00000 -0.00001 0.00000 -0.00000 -0.00038 D98 -3.13681 0.00000 0.00004 0.00000 0.00004 -3.13677 D99 3.13963 -0.00000 -0.00002 0.00000 -0.00002 3.13962 D100 0.00320 0.00000 0.00003 -0.00000 0.00003 0.00323 D101 -3.11103 0.00000 -0.00001 -0.00000 -0.00001 -3.11103 D102 0.01926 0.00000 -0.00001 -0.00000 -0.00002 0.01924 D103 -0.00136 0.00000 0.00004 0.00000 0.00004 -0.00132 D104 3.12892 0.00000 0.00003 0.00000 0.00003 3.12895 D105 -0.02423 -0.00000 -0.00002 0.00001 -0.00001 -0.02424 D106 3.10852 -0.00000 -0.00005 0.00000 -0.00005 3.10848 D107 -3.13335 -0.00000 -0.00007 0.00000 -0.00006 -3.13341 D108 -0.00061 -0.00000 -0.00009 -0.00000 -0.00009 -0.00070 D109 -3.14078 -0.00000 -0.00001 -0.00000 -0.00001 -3.14079 D110 0.00243 0.00000 0.00003 0.00000 0.00003 0.00246 D111 0.01221 -0.00000 -0.00000 -0.00000 -0.00001 0.01220 D112 -3.12777 0.00000 0.00004 0.00000 0.00004 -3.12774 D113 -3.14141 0.00000 -0.00001 0.00000 -0.00001 -3.14142 D114 -0.00177 0.00000 -0.00000 -0.00000 -0.00000 -0.00177 D115 -0.00144 -0.00000 -0.00005 -0.00000 -0.00005 -0.00148 D116 3.13821 -0.00000 -0.00004 -0.00000 -0.00005 3.13816 D117 -0.00054 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D118 3.14121 0.00000 0.00001 -0.00000 0.00001 3.14123 D119 -3.14015 -0.00000 -0.00001 0.00000 -0.00001 -3.14015 D120 0.00161 0.00000 0.00001 -0.00000 0.00001 0.00162 D121 3.13445 0.00000 0.00005 -0.00001 0.00004 3.13450 D122 0.00158 0.00000 0.00007 0.00000 0.00008 0.00165 D123 -0.00730 0.00000 0.00003 -0.00000 0.00003 -0.00727 D124 -3.14017 0.00000 0.00006 0.00000 0.00006 -3.14011 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001118 0.000006 NO RMS Displacement 0.000263 0.000004 NO Predicted change in Energy=-4.680920D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003740 7.876439 6.631052 2 9 0 -2.037014 10.798961 2.859973 3 9 0 2.342053 9.517008 -0.057542 4 8 0 1.068437 8.394009 4.422432 5 7 0 1.132553 11.116133 5.112532 6 7 0 2.111689 10.809773 5.992443 7 7 0 2.806411 12.409994 4.556677 8 7 0 -0.505580 7.375498 6.475059 9 7 0 3.789883 4.382628 12.017853 10 6 0 3.088128 11.611703 5.619893 11 6 0 1.571711 12.064861 4.262940 12 6 0 -0.112501 10.386956 5.120445 13 6 0 -0.073881 9.166368 4.164594 14 6 0 -1.363301 8.304989 4.347128 15 6 0 -1.347228 7.085087 3.417972 16 6 0 -1.492525 7.846437 5.774484 17 6 0 -2.215685 7.206401 8.006595 18 6 0 -0.890195 7.013090 7.750661 19 6 0 3.003237 4.831842 11.298732 20 6 0 0.112400 6.461234 8.677419 21 6 0 -0.129353 6.399440 10.053030 22 6 0 0.812273 5.864675 10.914072 23 6 0 2.024239 5.386519 10.408630 24 6 0 2.280180 5.453577 9.037266 25 6 0 1.330352 5.987005 8.182934 26 6 0 0.038768 9.658095 2.727436 27 6 0 1.154997 9.346330 1.957277 28 6 0 1.257116 9.832092 0.665133 29 6 0 0.283168 10.631350 0.093047 30 6 0 -0.835658 10.950739 0.852004 31 6 0 -0.934584 10.461741 2.140527 32 1 0 4.037364 11.627586 6.135773 33 1 0 0.962382 12.462209 3.463848 34 1 0 0.964565 8.014194 5.312972 35 1 0 -2.224902 8.931451 4.106359 36 1 0 -2.763564 6.975317 8.907125 37 1 0 -1.054954 6.790344 10.460661 38 1 0 0.620325 5.822136 11.979959 39 1 0 3.222313 5.085648 8.647638 40 1 0 1.524184 6.036203 7.118626 41 1 0 1.941973 8.734625 2.376181 42 1 0 0.407198 10.991284 -0.920815 43 1 0 -1.632916 11.572138 0.462402 44 1 0 -0.928007 11.056598 4.845641 45 1 0 -0.261625 10.050337 6.145823 46 1 0 -0.449623 6.493815 3.603976 47 1 0 -2.225851 6.459147 3.588470 48 1 0 -1.344572 7.399004 2.372622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867929 0.000000 3 F 8.718157 5.415858 0.000000 4 O 4.661384 4.227161 4.790970 0.000000 5 N 5.469044 3.901381 5.545246 2.808969 0.000000 6 N 5.931264 5.198483 6.190850 3.064184 1.351594 7 N 7.655979 5.378940 5.465896 4.377981 2.187431 8 N 2.552661 5.209053 7.441098 2.779958 4.304916 9 N 9.347601 12.609077 13.201259 9.010431 10.004246 10 C 7.217028 5.877481 6.097348 3.983293 2.080211 11 C 6.639698 4.073538 5.074598 3.708622 1.347127 12 C 4.116296 2.997203 5.795963 2.419437 1.442887 13 C 4.041213 2.867278 4.877101 1.402822 2.481059 14 C 2.844469 2.980841 5.882155 2.434532 3.836360 15 C 3.700561 3.818380 5.621764 2.925347 5.026945 16 C 1.737349 4.184284 7.176860 2.947270 4.245011 17 C 1.721075 6.279023 9.546842 5.004208 5.905277 18 C 2.542827 6.290218 8.813913 4.101254 5.280738 19 C 8.193935 11.498838 12.302557 7.982229 9.014479 20 C 3.987574 7.568258 9.518858 4.770172 5.951236 21 C 4.706756 8.644941 10.865115 6.092342 6.946086 22 C 6.078932 9.865806 11.664308 6.971696 7.831874 23 C 6.763902 10.137580 11.256230 6.767062 7.853167 24 C 6.291259 9.239602 9.961468 5.604566 6.984635 25 C 4.976208 7.926410 9.021635 4.472543 5.981173 26 C 5.260168 2.372343 3.616784 2.351838 3.001820 27 C 6.426495 3.621315 2.344724 2.644125 3.617781 28 C 7.587600 4.074733 1.341128 4.027528 4.630728 29 C 7.819130 3.614860 2.345942 4.936184 5.113873 30 C 6.895600 2.344831 3.602874 4.786481 4.696095 31 C 5.579427 1.358922 4.057139 3.673513 3.678872 32 H 7.993345 6.950939 6.759125 4.712334 3.121944 33 H 6.840365 3.482446 4.793526 4.180955 2.135191 34 H 4.183749 4.773008 5.744418 0.973709 3.112944 35 H 2.844945 2.253081 6.207900 3.351839 4.130099 36 H 2.459718 7.191396 10.625101 6.067074 6.835570 37 H 4.432073 8.648925 11.384505 6.598541 7.218041 38 H 6.779735 10.724010 12.708968 7.995721 8.686215 39 H 7.114693 9.685016 9.807751 5.782457 7.295945 40 H 4.911852 7.314514 8.017625 3.610598 5.475716 41 H 6.580310 4.508644 2.587508 2.250828 3.716767 42 H 8.852540 4.506165 2.581161 5.977739 6.078076 43 H 7.320492 2.551362 4.504917 5.751491 5.429500 44 H 4.196400 2.288919 6.091374 3.354740 2.078626 45 H 3.532771 3.809101 6.748727 2.735427 2.036503 46 H 4.195039 4.648401 5.508163 2.566147 5.113203 47 H 3.445451 4.404583 6.596186 3.910436 5.940468 48 H 4.595107 3.503811 4.897228 3.318791 5.240258 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344797 6.324209 0.000000 9 N 8.968282 11.003407 7.624358 0.000000 10 C 1.317315 1.359067 5.620629 9.679146 0.000000 11 C 2.204088 1.315250 5.585582 11.138925 2.084753 12 C 2.426145 3.595910 3.325413 9.942575 3.463161 13 C 3.289153 4.355562 2.954966 9.974293 4.253923 14 C 4.588743 5.855038 2.475425 10.038936 5.689421 15 C 5.697833 6.848650 3.184099 10.375507 6.709031 16 C 4.671105 6.386701 1.298711 8.881524 5.931568 17 C 5.980574 8.012538 2.301881 7.754401 7.296127 18 C 5.149509 7.279629 1.380735 6.857943 6.443172 19 C 8.042836 10.145070 6.484582 1.156607 8.844373 20 C 5.487808 7.721785 2.463366 5.385442 6.688105 21 C 6.400130 8.657677 3.727749 4.825813 7.561254 22 C 7.096824 9.339929 4.870746 3.504419 8.138561 23 C 6.994429 9.175313 5.082225 2.591311 7.925704 24 C 6.163454 8.291221 4.244897 3.508565 7.088987 25 C 5.354234 7.522186 2.866251 4.830106 6.426210 26 C 4.035298 4.310327 4.421678 11.323129 4.634812 27 C 4.397669 4.343971 5.201158 11.523721 4.720558 28 C 5.483283 4.918334 6.549595 12.845070 5.573981 29 C 6.178851 5.427184 7.207826 13.912029 6.274944 30 C 5.927128 5.396174 6.671585 13.755432 6.210132 31 C 4.923227 4.860917 5.338268 12.523489 5.441564 32 H 2.097042 2.149640 6.231670 9.335391 1.080478 33 H 3.231910 2.144165 6.090724 12.101462 3.144946 34 H 3.097231 4.825706 1.979824 8.131797 4.188770 35 H 5.088362 6.133283 3.314784 10.929829 6.140262 36 H 6.853212 8.915533 3.342691 7.703657 8.157467 37 H 6.793262 9.019293 4.065617 5.629777 7.990223 38 H 7.934169 10.162872 5.829625 3.481339 8.947602 39 H 6.406961 8.399702 4.884742 3.489229 7.195460 40 H 4.939678 6.988054 2.515518 5.645363 5.981498 41 H 4.172816 4.360064 4.963722 10.738551 4.484743 42 H 7.122596 6.145883 8.282875 14.917306 7.095997 43 H 6.721951 6.096943 7.418538 14.650060 6.992105 44 H 3.258195 3.982595 4.047709 10.873867 4.127584 45 H 2.496576 4.184043 2.706044 9.111442 3.733003 46 H 5.558110 6.819866 3.003933 9.655250 6.540060 47 H 6.597066 7.853258 3.483019 10.561982 7.675538 48 H 6.056583 6.863730 4.187416 11.335416 6.923903 11 12 13 14 15 11 C 0.000000 12 C 2.527301 0.000000 13 C 3.334502 1.550799 0.000000 14 C 4.770536 2.548942 1.561376 0.000000 15 C 5.833723 3.914754 2.551586 1.533542 0.000000 16 C 5.428573 2.964198 2.519228 1.504763 2.480708 17 C 7.208603 4.782173 4.815575 3.914735 4.671659 18 C 6.614043 4.348082 4.261789 3.671085 4.357322 19 C 10.191574 8.873463 8.896780 8.913709 9.279549 20 C 7.281335 5.302258 5.264793 4.932398 5.493769 21 C 8.277424 6.342788 6.506354 6.140933 6.780658 22 C 9.124506 7.407588 7.565838 7.335736 7.895845 23 C 9.087053 7.585179 7.594561 7.532244 7.944887 24 C 8.185670 6.738297 6.562725 6.588088 6.884503 25 C 7.236362 5.551597 5.312935 5.228979 5.574951 26 C 3.240402 2.506115 1.523124 2.533790 3.003031 27 C 3.588891 3.563016 2.532741 3.624583 3.675320 28 C 4.245991 4.693989 3.802759 4.770295 4.680467 29 C 4.593834 5.048862 4.341791 5.120548 5.127308 30 C 4.321016 4.365821 3.838950 4.415234 4.667886 31 C 3.654606 3.092139 2.552576 3.115199 3.633721 32 H 3.127004 4.448757 5.181262 6.588329 7.550800 33 H 1.080609 2.864674 3.525259 4.844735 5.852336 34 H 4.228368 2.612880 1.929935 2.537001 3.130280 35 H 4.925144 2.758460 2.164594 1.092145 2.157139 36 H 8.140425 5.745116 5.875942 4.952003 5.669996 37 H 8.551704 6.507054 6.800622 6.305911 7.054911 38 H 9.971416 8.272095 8.529112 8.267977 8.875468 39 H 8.405919 7.187903 6.900352 7.063031 7.226885 40 H 6.670975 5.059696 4.591084 4.600670 4.800001 41 H 3.845442 3.805528 2.729192 3.872215 3.824284 42 H 5.420330 6.093613 5.424310 6.172687 6.096020 43 H 4.995648 5.041198 4.682365 5.083114 5.380580 44 H 2.757667 1.090407 2.183192 2.830079 4.241095 45 H 3.311295 1.089473 2.177594 2.737742 4.172818 46 H 5.962933 4.191644 2.756450 2.160425 1.090824 47 H 6.804441 4.716023 3.505986 2.174095 1.092176 48 H 5.817923 4.242215 2.819468 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363743 0.000000 19 C 7.734143 6.611645 5.701356 0.000000 20 C 3.594664 2.534809 1.472624 4.228846 0.000000 21 C 4.717838 3.031808 2.501269 3.717830 1.398058 22 C 5.971168 4.407061 3.771529 2.452555 2.418330 23 C 6.316181 5.201798 4.266668 1.434707 2.794143 24 C 5.532164 4.934317 3.760148 2.454300 2.417465 25 C 4.150512 3.753984 2.484056 3.720369 1.397432 26 C 3.861536 6.242025 5.752548 10.273651 6.754823 27 C 4.881610 7.248106 6.571918 10.538471 7.387225 28 C 6.132603 8.535319 7.922274 11.879599 8.767542 29 C 6.571723 8.977682 8.550300 12.907379 9.545180 30 C 5.856532 8.192235 7.943521 12.700872 9.071472 31 C 4.511845 6.830023 6.585496 11.448795 7.735062 32 H 6.708747 7.883367 6.941346 8.596959 6.968250 33 H 5.715851 7.639383 7.176468 11.125331 7.994716 34 H 2.505679 4.245248 3.222526 7.079044 3.802286 35 H 2.120441 4.264707 4.329259 9.791346 5.697328 36 H 3.491108 1.079132 2.201897 6.600777 2.930566 37 H 4.823594 2.746423 2.724126 4.583340 2.156613 38 H 6.860748 5.074127 4.646182 2.668899 3.401941 39 H 6.173060 5.871997 4.629505 2.672210 3.400689 40 H 3.766192 4.018019 2.680112 4.594710 2.145605 41 H 4.912546 7.164017 6.314260 9.796423 6.944152 42 H 7.637148 10.045074 9.628279 13.928226 10.617644 43 H 6.489897 8.735796 8.628747 13.577612 9.831275 44 H 3.389183 5.145266 4.979009 9.790028 6.073083 45 H 2.551505 3.920305 3.492202 8.027732 4.408008 46 H 2.761944 4.796855 4.202231 8.596142 5.104583 47 H 2.690910 4.480884 4.406207 9.457252 5.600430 48 H 3.434349 5.704173 5.410979 10.255204 6.538552 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417882 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019440 9.055902 9.010505 7.906697 6.701309 27 C 8.710621 9.615797 9.373423 8.157562 7.076342 28 C 10.091482 10.999048 10.737194 9.503193 8.444371 29 C 10.829611 11.836204 11.702599 10.525989 9.386842 30 C 10.289415 11.394251 11.422288 10.340491 9.114427 31 C 8.930755 10.057814 10.142684 9.109414 7.852635 32 H 7.748545 8.151350 7.826935 7.044483 6.582928 33 H 9.020330 9.952679 9.971105 9.050995 8.020812 34 H 5.125645 6.001329 5.830379 4.707225 3.532701 35 H 6.794505 8.060677 8.386916 7.530287 6.158575 36 H 2.929812 4.248291 5.263255 5.269914 4.273331 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146708 1.083868 2.151700 3.398588 3.866357 39 H 3.864562 3.398808 2.151045 1.083880 2.146605 40 H 3.387750 3.865443 3.390615 2.142933 1.082932 41 H 8.287187 9.077908 8.702690 7.433015 6.453051 42 H 11.907904 12.903905 12.743019 11.547192 10.429442 43 H 10.999893 12.156953 12.270457 11.237322 9.979042 44 H 7.031633 8.173769 8.474220 7.697794 6.475993 45 H 5.349094 6.435000 6.719219 5.995950 4.816106 46 H 6.457691 7.444845 7.324576 6.168838 4.938828 47 H 6.796278 7.952863 8.107303 7.141769 5.829116 48 H 7.839933 8.942177 8.942954 7.832050 6.550473 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401613 1.384208 0.000000 29 C 2.819036 2.426255 1.383716 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716026 2.388276 1.381737 32 H 5.611098 5.565249 6.393862 7.183384 7.219604 33 H 3.042765 3.466347 3.851907 3.895597 3.512722 34 H 3.200704 3.615458 4.999275 5.878896 5.635986 35 H 2.748389 4.026710 4.977715 5.028592 4.074107 36 H 7.296500 8.323293 9.605075 10.016841 9.187262 37 H 8.320035 9.150108 10.514289 11.136934 10.472978 38 H 10.033044 10.637668 12.021254 12.827349 12.339119 39 H 8.129638 8.196837 9.492688 10.610109 10.565905 40 H 5.882781 6.142700 7.491841 8.486121 8.306147 41 H 2.144380 1.081201 2.145029 3.400280 3.866460 42 H 3.901650 3.398307 2.140401 1.082984 2.165461 43 H 3.404184 3.867988 3.379518 2.166306 1.083303 44 H 2.716111 3.950515 4.873482 4.922899 3.996107 45 H 3.453904 4.477316 5.691412 6.104954 5.400440 46 H 3.319565 3.663777 4.763806 5.475654 5.252290 47 H 4.012873 4.735689 5.661601 5.993365 5.440155 48 H 2.672642 3.195690 3.950218 4.277155 3.896934 31 32 33 34 35 31 C 0.000000 32 H 6.483938 0.000000 33 H 3.058027 4.158280 0.000000 34 H 4.434147 4.814115 4.817064 0.000000 35 H 2.805566 7.113624 4.799776 3.531285 0.000000 36 H 7.828612 8.693482 8.580088 5.281681 5.211907 37 H 9.094959 8.248350 9.230118 5.663477 6.806634 38 H 10.988999 8.918180 10.804245 7.026545 8.930663 39 H 9.408755 7.054838 9.294763 4.979338 8.067563 40 H 7.100169 6.208513 7.413944 2.736057 5.613543 41 H 3.363487 5.185983 4.004685 3.177906 4.516094 42 H 3.384171 7.961056 4.658017 6.930644 6.036832 43 H 2.129966 8.021364 4.066507 6.552397 4.538954 44 H 2.769755 5.161916 2.731055 3.613372 2.597061 45 H 4.082220 4.579206 3.808977 2.518544 3.043973 46 H 4.256913 7.273146 6.134747 2.689265 3.057135 47 H 4.447996 8.510545 6.798317 3.945989 2.525965 48 H 3.098760 7.810727 5.669996 3.788962 2.475726 36 37 38 39 40 36 H 0.000000 37 H 2.316687 0.000000 38 H 4.714111 2.460133 0.000000 39 H 6.282428 4.948541 4.291517 0.000000 40 H 4.739773 4.288342 4.949277 2.474889 0.000000 41 H 8.239567 8.838587 10.122346 7.367868 5.472368 42 H 11.080168 12.219811 13.899478 11.591234 9.509632 43 H 9.681037 11.097963 13.068808 11.517200 9.215160 44 H 6.043325 7.053048 8.983063 8.205644 6.031921 45 H 4.831173 5.465780 7.258971 6.560872 4.499859 46 H 5.805994 6.889738 8.470717 6.395669 4.056857 47 H 5.370629 6.979090 8.883894 7.560699 5.167557 48 H 6.700208 8.116078 9.932184 8.098388 5.710653 41 42 43 44 45 41 H 0.000000 42 H 4.279980 0.000000 43 H 4.949127 2.532340 0.000000 44 H 4.441462 5.919380 4.469392 0.000000 45 H 4.560388 7.160313 6.041324 1.774007 0.000000 46 H 3.499777 6.437010 6.087613 4.752850 4.375520 47 H 4.900836 6.914251 6.022172 4.939781 4.826477 48 H 3.547573 5.178793 4.598600 4.434788 4.737023 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338057 0.0735400 0.0655826 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1344679056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0933613520 Hartrees. 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-44707.chk" B after Tr= -0.000317 0.000065 -0.000052 Rot= 1.000000 -0.000001 -0.000003 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000319 -0.000000223 -0.000000430 2 9 -0.000000678 -0.000000059 0.000000117 3 9 0.000000047 0.000000450 0.000000348 4 8 0.000000175 0.000000018 0.000000191 5 7 -0.000000188 0.000000042 0.000000205 6 7 -0.000000577 0.000000351 0.000000169 7 7 -0.000000301 0.000000692 0.000000025 8 7 -0.000000740 -0.000000104 0.000000483 9 7 -0.000000723 0.000000410 -0.000000265 10 6 -0.000000269 -0.000000392 0.000000482 11 6 -0.000000284 -0.000000056 0.000000167 12 6 0.000000789 0.000000002 -0.000000121 13 6 0.000000275 -0.000000607 0.000000328 14 6 0.000000345 -0.000000115 -0.000000363 15 6 0.000000110 -0.000000127 -0.000000058 16 6 0.000000574 -0.000000236 -0.000000149 17 6 -0.000000054 -0.000000407 -0.000000193 18 6 0.000000561 -0.000000190 -0.000000653 19 6 0.000000067 0.000000069 0.000000388 20 6 -0.000000156 0.000000050 -0.000000298 21 6 -0.000000140 -0.000000308 0.000000070 22 6 0.000000319 -0.000000181 -0.000000150 23 6 -0.000000113 -0.000000136 0.000000168 24 6 -0.000000062 -0.000000033 0.000000388 25 6 0.000000081 0.000000032 -0.000000446 26 6 0.000000521 -0.000000421 0.000000318 27 6 0.000000136 0.000000259 0.000000174 28 6 0.000000185 0.000000292 0.000000241 29 6 0.000000750 -0.000000105 -0.000000119 30 6 0.000000204 0.000000270 -0.000000394 31 6 0.000000669 -0.000000006 0.000000090 32 1 -0.000000269 0.000000336 0.000000385 33 1 -0.000000239 0.000000108 0.000000141 34 1 -0.000000100 0.000000360 -0.000000471 35 1 -0.000000122 -0.000000084 -0.000000185 36 1 -0.000000217 -0.000000316 -0.000000199 37 1 -0.000000226 -0.000000304 -0.000000112 38 1 -0.000000328 -0.000000160 -0.000000153 39 1 -0.000000079 0.000000230 0.000000092 40 1 -0.000000013 0.000000020 0.000000356 41 1 -0.000000015 0.000000312 0.000000019 42 1 0.000000227 0.000000080 0.000000178 43 1 0.000000015 0.000000008 -0.000000083 44 1 -0.000000679 0.000000463 -0.000000051 45 1 -0.000000339 -0.000000291 -0.000000001 46 1 0.000000343 0.000000154 -0.000000093 47 1 0.000000493 -0.000000102 -0.000000222 48 1 0.000000346 -0.000000046 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000789 RMS 0.000000309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000758 RMS 0.000000171 Search for a local minimum. Step number 162 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 DE= -4.41D-09 DEPred=-4.68D-09 R= 9.42D-01 Trust test= 9.42D-01 RLast= 9.21D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00153 0.00180 0.00324 0.00368 0.00456 Eigenvalues --- 0.00695 0.00837 0.01016 0.01115 0.01520 Eigenvalues --- 0.01549 0.01670 0.01734 0.01794 0.01827 Eigenvalues --- 0.01959 0.02025 0.02057 0.02140 0.02167 Eigenvalues --- 0.02178 0.02187 0.02227 0.02232 0.02261 Eigenvalues --- 0.02370 0.02447 0.02601 0.02683 0.02700 Eigenvalues --- 0.02936 0.03420 0.03621 0.04172 0.04680 Eigenvalues --- 0.04819 0.04872 0.04940 0.05245 0.05472 Eigenvalues --- 0.05573 0.05760 0.06017 0.06599 0.07358 Eigenvalues --- 0.07486 0.07891 0.08484 0.08896 0.10693 Eigenvalues --- 0.12278 0.13404 0.13844 0.14130 0.14601 Eigenvalues --- 0.14855 0.15042 0.15383 0.15442 0.15720 Eigenvalues --- 0.15843 0.15919 0.16069 0.16463 0.16717 Eigenvalues --- 0.17781 0.18418 0.18968 0.19385 0.19994 Eigenvalues --- 0.20534 0.20954 0.21567 0.21758 0.22394 Eigenvalues --- 0.22413 0.22762 0.22984 0.23395 0.23920 Eigenvalues --- 0.24078 0.24710 0.25003 0.25279 0.26095 Eigenvalues --- 0.26693 0.27830 0.28499 0.29167 0.31220 Eigenvalues --- 0.31623 0.32207 0.33110 0.33531 0.34085 Eigenvalues --- 0.34227 0.34609 0.34814 0.35137 0.35186 Eigenvalues --- 0.35492 0.35604 0.35651 0.35729 0.36006 Eigenvalues --- 0.36127 0.36276 0.36595 0.36928 0.37552 Eigenvalues --- 0.37813 0.38280 0.38674 0.39217 0.40830 Eigenvalues --- 0.42041 0.42120 0.42468 0.43206 0.44614 Eigenvalues --- 0.45470 0.46405 0.46467 0.47365 0.47842 Eigenvalues --- 0.48372 0.48576 0.49087 0.49821 0.51742 Eigenvalues --- 0.52082 0.53108 0.54748 0.55290 0.58242 Eigenvalues --- 0.59309 0.63625 1.28300 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.95418585D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.95725 0.04275 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 -0.00000 0.00000 0.00000 3.28311 R2 3.25236 0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 0.00000 -0.00000 0.00000 0.00000 2.56799 R4 2.53436 -0.00000 0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 -0.00000 0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 -0.00000 -0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 -0.00000 -0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 -0.00000 0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 -0.00000 -0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 -0.00000 0.00000 -0.00000 -0.00000 2.48936 R11 2.56826 0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 0.00000 -0.00000 0.00000 -0.00000 2.48546 R13 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0.00000 0.00000 3.13755 D97 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D98 -3.13677 -0.00000 -0.00000 0.00000 -0.00000 -3.13677 D99 3.13962 0.00000 0.00000 -0.00000 0.00000 3.13962 D100 0.00323 0.00000 -0.00000 0.00000 0.00000 0.00323 D101 -3.11103 -0.00000 0.00000 0.00000 0.00000 -3.11103 D102 0.01924 0.00000 0.00000 0.00000 0.00000 0.01924 D103 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00133 D104 3.12895 0.00000 -0.00000 0.00000 0.00000 3.12895 D105 -0.02424 -0.00000 0.00000 -0.00001 -0.00001 -0.02424 D106 3.10848 0.00000 0.00000 -0.00000 -0.00000 3.10847 D107 -3.13341 -0.00000 0.00000 -0.00000 -0.00000 -3.13342 D108 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D109 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D110 0.00246 -0.00000 -0.00000 0.00000 -0.00000 0.00246 D111 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D112 -3.12774 -0.00000 -0.00000 -0.00000 -0.00000 -3.12774 D113 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D114 -0.00177 0.00000 0.00000 -0.00000 0.00000 -0.00177 D115 -0.00148 0.00000 0.00000 -0.00000 0.00000 -0.00148 D116 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D117 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D118 3.14123 0.00000 -0.00000 0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 0.00162 0.00000 -0.00000 0.00000 -0.00000 0.00162 D121 3.13450 0.00000 -0.00000 0.00001 0.00000 3.13450 D122 0.00165 -0.00000 -0.00000 0.00000 -0.00000 0.00165 D123 -0.00727 0.00000 -0.00000 0.00000 0.00000 -0.00727 D124 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.799346D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003748 7.876427 6.631052 2 9 0 -2.037014 10.798961 2.859968 3 9 0 2.342061 9.517000 -0.057530 4 8 0 1.068432 8.394008 4.422439 5 7 0 1.132550 11.116133 5.112535 6 7 0 2.111681 10.809775 5.992451 7 7 0 2.806415 12.409984 4.556676 8 7 0 -0.505585 7.375502 6.475061 9 7 0 3.789893 4.382641 12.017846 10 6 0 3.088125 11.611697 5.619899 11 6 0 1.571716 12.064853 4.262937 12 6 0 -0.112506 10.386960 5.120445 13 6 0 -0.073885 9.166369 4.164598 14 6 0 -1.363307 8.304994 4.347130 15 6 0 -1.347238 7.085096 3.417970 16 6 0 -1.492531 7.846438 5.774485 17 6 0 -2.215690 7.206389 8.006594 18 6 0 -0.890199 7.013087 7.750661 19 6 0 3.003247 4.831853 11.298724 20 6 0 0.112399 6.461235 8.677417 21 6 0 -0.129349 6.399441 10.053028 22 6 0 0.812281 5.864678 10.914068 23 6 0 2.024246 5.386525 10.408623 24 6 0 2.280183 5.453581 9.037259 25 6 0 1.330350 5.987007 8.182928 26 6 0 0.038768 9.658093 2.727440 27 6 0 1.154999 9.346326 1.957285 28 6 0 1.257124 9.832088 0.665141 29 6 0 0.283179 10.631345 0.093051 30 6 0 -0.835648 10.950738 0.852003 31 6 0 -0.934580 10.461741 2.140527 32 1 0 4.037359 11.627581 6.135782 33 1 0 0.962390 12.462199 3.463842 34 1 0 0.964557 8.014191 5.312977 35 1 0 -2.224906 8.931459 4.106364 36 1 0 -2.763569 6.975300 8.907123 37 1 0 -1.054950 6.790342 10.460662 38 1 0 0.620336 5.822139 11.979955 39 1 0 3.222314 5.085653 8.647627 40 1 0 1.524179 6.036204 7.118620 41 1 0 1.941971 8.734619 2.376191 42 1 0 0.407213 10.991277 -0.920812 43 1 0 -1.632905 11.572137 0.462398 44 1 0 -0.928010 11.056605 4.845638 45 1 0 -0.261635 10.050343 6.145824 46 1 0 -0.449622 6.493834 3.603958 47 1 0 -2.225850 6.459145 3.588481 48 1 0 -1.344602 7.399016 2.372620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867942 0.000000 3 F 8.718158 5.415858 0.000000 4 O 4.661385 4.227163 4.790967 0.000000 5 N 5.469054 3.901383 5.545243 2.808969 0.000000 6 N 5.931269 5.198484 6.190849 3.064186 1.351594 7 N 7.655989 5.378942 5.465884 4.377976 2.187431 8 N 2.552660 5.209055 7.441092 2.779954 4.304914 9 N 9.347601 12.609074 13.201233 9.010418 10.004235 10 C 7.217035 5.877483 6.097341 3.983289 2.080211 11 C 6.639710 4.073541 5.074586 3.708616 1.347127 12 C 4.116308 2.997205 5.795960 2.419439 1.442886 13 C 4.041218 2.867280 4.877100 1.402822 2.481058 14 C 2.844471 2.980840 5.882154 2.434532 3.836358 15 C 3.700557 3.818371 5.621760 2.925350 5.026943 16 C 1.737349 4.184288 7.176857 2.947269 4.245013 17 C 1.721075 6.279033 9.546838 5.004205 5.905285 18 C 2.542827 6.290223 8.813905 4.101248 5.280739 19 C 8.193935 11.498836 12.302531 7.982215 9.014468 20 C 3.987575 7.568261 9.518844 4.770163 5.951233 21 C 4.706759 8.644946 10.865101 6.092332 6.946082 22 C 6.078934 9.865808 11.664289 6.971684 7.831867 23 C 6.763903 10.137579 11.256207 6.767048 7.853158 24 C 6.291258 9.239600 9.961444 5.604553 6.984627 25 C 4.976207 7.926409 9.021616 4.472531 5.981168 26 C 5.260173 2.372344 3.616784 2.351837 3.001819 27 C 6.426498 3.621316 2.344723 2.644123 3.617778 28 C 7.587604 4.074733 1.341128 4.027526 4.630724 29 C 7.819138 3.614861 2.345941 4.936183 5.113870 30 C 6.895611 2.344832 3.602873 4.786481 4.696093 31 C 5.579437 1.358923 4.057138 3.673513 3.678870 32 H 7.993350 6.950941 6.759120 4.712332 3.121944 33 H 6.840378 3.482448 4.793511 4.180948 2.135190 34 H 4.183747 4.773010 5.744415 0.973709 3.112948 35 H 2.844949 2.253081 6.207904 3.351840 4.130096 36 H 2.459719 7.191408 10.625097 6.067071 6.835579 37 H 4.432077 8.648932 11.384494 6.598533 7.218039 38 H 6.779738 10.724012 12.708949 7.995708 8.686207 39 H 7.114692 9.685010 9.807723 5.782442 7.295936 40 H 4.911849 7.314511 8.017606 3.610587 5.475713 41 H 6.580309 4.508644 2.587507 2.250826 3.716766 42 H 8.852547 4.506165 2.581160 5.977738 6.078073 43 H 7.320504 2.551362 4.504916 5.751491 5.429498 44 H 4.196418 2.288920 6.091371 3.354742 2.078625 45 H 3.532781 3.809101 6.748725 2.735430 2.036503 46 H 4.195046 4.648382 5.508133 2.566138 5.113191 47 H 3.445439 4.404588 6.596187 3.910432 5.940465 48 H 4.595098 3.503794 4.897241 3.318810 5.240264 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344793 6.324204 0.000000 9 N 8.968268 11.003387 7.624356 0.000000 10 C 1.317314 1.359068 5.620623 9.679125 0.000000 11 C 2.204087 1.315249 5.585578 11.138909 2.084752 12 C 2.426144 3.595909 3.325414 9.942570 3.463159 13 C 3.289153 4.355559 2.954963 9.974283 4.253920 14 C 4.588741 5.855035 2.475425 10.038934 5.689417 15 C 5.697833 6.848644 3.184104 10.375512 6.709028 16 C 4.671105 6.386701 1.298711 8.881523 5.931567 17 C 5.980577 8.012545 2.301880 7.754401 7.296130 18 C 5.149507 7.279628 1.380734 6.857942 6.443168 19 C 8.042821 10.145050 6.484580 1.156607 8.844351 20 C 5.487802 7.721778 2.463364 5.385441 6.688096 21 C 6.400121 8.657669 3.727747 4.825811 7.561243 22 C 7.096811 9.339916 4.870744 3.504416 8.138545 23 C 6.994417 9.175296 5.082223 2.591310 7.925686 24 C 6.163445 8.291205 4.244896 3.508566 7.088971 25 C 5.354228 7.522174 2.866250 4.830107 6.426199 26 C 4.035298 4.310323 4.421674 11.323116 4.634810 27 C 4.397668 4.343963 5.201153 11.523703 4.720553 28 C 5.483281 4.918323 6.549590 12.845049 5.573975 29 C 6.178849 5.427175 7.207824 13.912012 6.274939 30 C 5.927126 5.396168 6.671584 13.755420 6.210128 31 C 4.923226 4.860913 5.338267 12.523479 5.441561 32 H 2.097042 2.149640 6.231664 9.335366 1.080478 33 H 3.231910 2.144165 6.090721 12.101447 3.144946 34 H 3.097235 4.825705 1.979818 8.131786 4.188770 35 H 5.088357 6.133279 3.314784 10.929826 6.140258 36 H 6.853216 8.915542 3.342690 7.703657 8.157471 37 H 6.793254 9.019289 4.065616 5.629774 7.990214 38 H 7.934156 10.162860 5.829622 3.481334 8.947585 39 H 6.406952 8.399683 4.884740 3.489233 7.195443 40 H 4.939676 6.988045 2.515518 5.645365 5.981490 41 H 4.172817 4.360056 4.963715 10.738530 4.484739 42 H 7.122595 6.145875 8.282872 14.917287 7.095993 43 H 6.721950 6.096939 7.418539 14.650050 6.992103 44 H 3.258194 3.982595 4.047713 10.873866 4.127584 45 H 2.496575 4.184045 2.706046 9.111441 3.733004 46 H 5.558104 6.819846 3.003948 9.655264 6.540046 47 H 6.597062 7.853253 3.483011 10.561971 7.675532 48 H 6.056595 6.863734 4.187424 11.335428 6.923913 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334498 1.550799 0.000000 14 C 4.770533 2.548941 1.561375 0.000000 15 C 5.833716 3.914753 2.551584 1.533541 0.000000 16 C 5.428573 2.964202 2.519228 1.504764 2.480708 17 C 7.208611 4.782183 4.815577 3.914737 4.671658 18 C 6.614043 4.348087 4.261788 3.671086 4.357325 19 C 10.191558 8.873458 8.896770 8.913706 9.279553 20 C 7.281330 5.302259 5.264788 4.932397 5.493772 21 C 8.277419 6.342789 6.506349 6.140933 6.780662 22 C 9.124497 7.407586 7.565831 7.335734 7.895849 23 C 9.087040 7.585175 7.594552 7.532242 7.944890 24 C 8.185657 6.738294 6.562716 6.588086 6.884506 25 C 7.236352 5.551596 5.312927 5.228977 5.574953 26 C 3.240397 2.506113 1.523124 2.533789 3.003025 27 C 3.588882 3.563014 2.532740 3.624582 3.675317 28 C 4.245980 4.693986 3.802758 4.770295 4.680463 29 C 4.593825 5.048860 4.341791 5.120549 5.127303 30 C 4.321010 4.365819 3.838951 4.415235 4.667880 31 C 3.654601 3.092137 2.552577 3.115199 3.633714 32 H 3.127004 4.448756 5.181260 6.588327 7.550799 33 H 1.080609 2.864673 3.525255 4.844730 5.852326 34 H 4.228367 2.612884 1.929935 2.537001 3.130282 35 H 4.925140 2.758456 2.164594 1.092145 2.157139 36 H 8.140436 5.745127 5.875944 4.952005 5.669995 37 H 8.551703 6.507056 6.800619 6.305912 7.054915 38 H 9.971407 8.272093 8.529104 8.267975 8.875472 39 H 8.405903 7.187899 6.900342 7.063027 7.226887 40 H 6.670966 5.059696 4.591077 4.600667 4.800002 41 H 3.845433 3.805527 2.729191 3.872214 3.824281 42 H 5.420322 6.093611 5.424310 6.172688 6.096013 43 H 4.995644 5.041197 4.682366 5.083115 5.380572 44 H 2.757668 1.090408 2.183194 2.830080 4.241093 45 H 3.311297 1.089473 2.177594 2.737740 4.172818 46 H 5.962912 4.191636 2.756436 2.160423 1.090824 47 H 6.804436 4.716023 3.505984 2.174095 1.092176 48 H 5.817924 4.242218 2.819475 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227678 1.363744 0.000000 19 C 7.734142 6.611645 5.701355 0.000000 20 C 3.594663 2.534810 1.472624 4.228845 0.000000 21 C 4.717838 3.031811 2.501270 3.717828 1.398058 22 C 5.971168 4.407064 3.771528 2.452553 2.418330 23 C 6.316180 5.201799 4.266668 1.434707 2.794142 24 C 5.532163 4.934317 3.760148 2.454301 2.417465 25 C 4.150511 3.753984 2.484056 3.720369 1.397432 26 C 3.861535 6.242027 5.752545 10.273637 6.754817 27 C 4.881608 7.248104 6.571913 10.538452 7.387215 28 C 6.132602 8.535318 7.922269 11.879578 8.767532 29 C 6.571724 8.977686 8.550298 12.907362 9.545174 30 C 5.856535 8.192242 7.943523 12.700860 9.071469 31 C 4.511848 6.830029 6.585498 11.448786 7.735060 32 H 6.708746 7.883369 6.941341 8.596934 6.968239 33 H 5.715852 7.639393 7.176470 11.125316 7.994712 34 H 2.505676 4.245243 3.222519 7.079032 3.802276 35 H 2.120442 4.264709 4.329260 9.791343 5.697327 36 H 3.491109 1.079132 2.201897 6.600779 2.930567 37 H 4.823595 2.746427 2.724127 4.583339 2.156613 38 H 6.860747 5.074130 4.646181 2.668897 3.401940 39 H 6.173057 5.871996 4.629504 2.672213 3.400688 40 H 3.766190 4.018016 2.680111 4.594711 2.145605 41 H 4.912542 7.164012 6.314252 9.796401 6.944138 42 H 7.637149 10.045077 9.628277 13.928207 10.617637 43 H 6.489901 8.735805 8.628750 13.577603 9.831275 44 H 3.389191 5.145282 4.979018 9.790027 6.073089 45 H 2.551508 3.920315 3.492208 8.027731 4.408011 46 H 2.761952 4.796867 4.202246 8.596156 5.104598 47 H 2.690902 4.480871 4.406196 9.457240 5.600419 48 H 3.434349 5.704170 5.410984 10.255215 6.538559 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019434 9.055892 9.010493 7.906685 6.701299 27 C 8.710611 9.615783 9.373406 8.157544 7.076327 28 C 10.091472 10.999033 10.737176 9.503174 8.444355 29 C 10.829605 11.836194 11.702585 10.525974 9.386829 30 C 10.289414 11.394245 11.422279 10.340481 9.114420 31 C 8.930753 10.057809 10.142676 9.109406 7.852628 32 H 7.748531 8.151331 7.826914 7.044467 6.582916 33 H 9.020328 9.952672 9.971093 9.050982 8.020803 34 H 5.125635 6.001317 5.830367 4.707214 3.532690 35 H 6.794504 8.060675 8.386914 7.530284 6.158573 36 H 2.929817 4.248295 5.263257 5.269914 4.273331 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146707 1.083867 2.151699 3.398587 3.866357 39 H 3.864562 3.398807 2.151046 1.083880 2.146604 40 H 3.387750 3.865442 3.390615 2.142933 1.082932 41 H 8.287174 9.077890 8.702670 7.432995 6.453034 42 H 11.907898 12.903894 12.743004 11.547175 10.429429 43 H 10.999894 12.156950 12.270451 11.237314 9.979036 44 H 7.031639 8.173773 8.474221 7.697796 6.475996 45 H 5.349096 6.435001 6.719219 5.995953 4.816109 46 H 6.457708 7.444860 7.324590 6.168850 4.938840 47 H 6.796268 7.952853 8.107292 7.141756 5.829102 48 H 7.839940 8.942185 8.942964 7.832061 6.550482 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439837 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611097 5.565246 6.393858 7.183381 7.219601 33 H 3.042758 3.466334 3.851893 3.895585 3.512713 34 H 3.200703 3.615456 4.999272 5.878895 5.635986 35 H 2.748391 4.026713 4.977719 5.028597 4.074112 36 H 7.296502 8.323292 9.605075 10.016846 9.187271 37 H 8.320032 9.150101 10.514282 11.136932 10.472980 38 H 10.033035 10.637654 12.021240 12.827339 12.339114 39 H 8.129623 8.196817 9.492665 10.610089 10.565890 40 H 5.882770 6.142685 7.491825 8.486108 8.306138 41 H 2.144379 1.081200 2.145029 3.400279 3.866459 42 H 3.901651 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166306 1.083303 44 H 2.716111 3.950514 4.873480 4.922897 3.996105 45 H 3.453903 4.477315 5.691410 6.104953 5.400439 46 H 3.319540 3.663749 4.763777 5.475625 5.252264 47 H 4.012873 4.735689 5.661604 5.993372 5.440163 48 H 2.672646 3.195704 3.950228 4.277155 3.896927 31 32 33 34 35 31 C 0.000000 32 H 6.483936 0.000000 33 H 3.058020 4.158280 0.000000 34 H 4.434147 4.814116 4.817061 0.000000 35 H 2.805570 7.113619 4.799772 3.531285 0.000000 36 H 7.828620 8.693484 8.580101 5.281676 5.211909 37 H 9.094960 8.248338 9.230120 5.663468 6.806635 38 H 10.988995 8.918159 10.804239 7.026534 8.930661 39 H 9.408743 7.054820 9.294747 4.979326 8.067559 40 H 7.100161 6.208506 7.413935 2.736048 5.613540 41 H 3.363486 5.185982 4.004674 3.177903 4.516095 42 H 3.384171 7.961053 4.658006 6.930642 6.036837 43 H 2.129966 8.021363 4.066501 6.552397 4.538958 44 H 2.769753 5.161916 2.731056 3.613377 2.597058 45 H 4.082218 4.579206 3.808978 2.518550 3.043966 46 H 4.256889 7.273136 6.134720 2.689263 3.057133 47 H 4.448002 8.510539 6.798313 3.945979 2.525974 48 H 3.098753 7.810740 5.669990 3.788978 2.475720 36 37 38 39 40 36 H 0.000000 37 H 2.316694 0.000000 38 H 4.714116 2.460132 0.000000 39 H 6.282428 4.948540 4.291517 0.000000 40 H 4.739771 4.288342 4.949276 2.474888 0.000000 41 H 8.239562 8.838575 10.122329 7.367844 5.472351 42 H 11.080173 12.219809 13.899468 11.591213 9.509618 43 H 9.681048 11.097968 13.068806 11.517187 9.215153 44 H 6.043342 7.053057 8.983067 8.205643 6.031924 45 H 4.831183 5.465783 7.258971 6.560874 4.499864 46 H 5.806007 6.889755 8.470732 6.395677 4.056866 47 H 5.370616 6.979081 8.883884 7.560684 5.167541 48 H 6.700204 8.116083 9.932190 8.098400 5.710663 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532340 0.000000 44 H 4.441461 5.919378 4.469390 0.000000 45 H 4.560388 7.160311 6.041322 1.774007 0.000000 46 H 3.499750 6.436980 6.087588 4.752842 4.375520 47 H 4.900833 6.914258 6.022181 4.939784 4.826473 48 H 3.547592 5.178792 4.598588 4.434785 4.737026 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338053 0.0735401 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1351595384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0940529599 Hartrees. 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-44707.chk" B after Tr= 0.000014 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000233 -0.000000302 2 9 -0.000000109 -0.000000100 -0.000000071 3 9 0.000000426 0.000000385 0.000000205 4 8 0.000000184 0.000000137 0.000000000 5 7 0.000000232 0.000000013 0.000000250 6 7 -0.000000218 0.000000081 0.000000210 7 7 -0.000000174 -0.000000035 0.000000633 8 7 -0.000000209 -0.000000033 -0.000000453 9 7 -0.000000027 0.000000119 0.000000290 10 6 -0.000000100 0.000000472 0.000000287 11 6 -0.000000593 0.000000464 0.000000014 12 6 -0.000000360 -0.000000043 -0.000000019 13 6 -0.000000001 -0.000000053 0.000000192 14 6 -0.000000151 -0.000000158 -0.000000090 15 6 0.000000411 -0.000000276 -0.000000260 16 6 0.000000515 -0.000000277 0.000000129 17 6 -0.000000182 -0.000000253 -0.000000068 18 6 -0.000000014 -0.000000169 -0.000000433 19 6 -0.000000183 -0.000000016 0.000000054 20 6 0.000000029 -0.000000154 -0.000000287 21 6 -0.000000326 -0.000000195 -0.000000171 22 6 -0.000000355 -0.000000059 0.000000117 23 6 0.000000005 -0.000000046 -0.000000097 24 6 -0.000000015 0.000000120 -0.000000060 25 6 -0.000000066 0.000000031 0.000000086 26 6 0.000000242 0.000000232 -0.000000027 27 6 0.000000086 0.000000184 0.000000184 28 6 0.000000144 0.000000138 -0.000000026 29 6 0.000000269 0.000000173 0.000000131 30 6 0.000000200 0.000000024 0.000000028 31 6 0.000000242 -0.000000126 -0.000000109 32 1 -0.000000316 0.000000202 0.000000353 33 1 -0.000000262 0.000000142 0.000000038 34 1 -0.000000195 0.000000348 -0.000000112 35 1 0.000000121 -0.000000190 -0.000000088 36 1 -0.000000202 -0.000000328 -0.000000312 37 1 -0.000000194 -0.000000266 -0.000000104 38 1 -0.000000274 -0.000000136 0.000000048 39 1 0.000000042 0.000000154 0.000000172 40 1 0.000000091 0.000000028 0.000000137 41 1 0.000000297 0.000000188 0.000000158 42 1 0.000000296 0.000000150 0.000000081 43 1 0.000000121 -0.000000047 -0.000000043 44 1 -0.000000107 -0.000000231 0.000000014 45 1 -0.000000161 -0.000000113 -0.000000167 46 1 0.000000256 -0.000000024 -0.000000154 47 1 0.000000296 -0.000000129 -0.000000266 48 1 0.000000383 -0.000000096 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000633 RMS 0.000000215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000627 RMS 0.000000097 Search for a local minimum. Step number 163 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 DE= -3.73D-11 DEPred=-1.80D-11 R= 2.07D+00 Trust test= 2.07D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00000 0.00175 0.00279 0.00283 0.00433 Eigenvalues --- 0.00505 0.00702 0.00881 0.01093 0.01165 Eigenvalues --- 0.01340 0.01513 0.01605 0.01787 0.01827 Eigenvalues --- 0.01846 0.01966 0.01978 0.02090 0.02111 Eigenvalues --- 0.02153 0.02181 0.02190 0.02226 0.02235 Eigenvalues --- 0.02265 0.02371 0.02402 0.02481 0.02707 Eigenvalues --- 0.02879 0.03186 0.03551 0.03759 0.04214 Eigenvalues --- 0.04614 0.04895 0.05027 0.05206 0.05517 Eigenvalues --- 0.05562 0.05779 0.05945 0.06384 0.06568 Eigenvalues --- 0.07852 0.08096 0.08607 0.08877 0.10877 Eigenvalues --- 0.12067 0.13009 0.13579 0.13722 0.14649 Eigenvalues --- 0.14770 0.14836 0.15034 0.15531 0.15706 Eigenvalues --- 0.15778 0.15868 0.16053 0.16163 0.16914 Eigenvalues --- 0.17481 0.17937 0.18831 0.18992 0.19886 Eigenvalues --- 0.20239 0.21027 0.21481 0.21856 0.22170 Eigenvalues --- 0.22428 0.22654 0.22899 0.23144 0.23815 Eigenvalues --- 0.24104 0.24488 0.25132 0.25215 0.25463 Eigenvalues --- 0.26136 0.27668 0.28294 0.29126 0.30899 Eigenvalues --- 0.31322 0.32017 0.33318 0.33412 0.33755 Eigenvalues --- 0.33959 0.34369 0.34672 0.34962 0.35050 Eigenvalues --- 0.35427 0.35575 0.35612 0.35705 0.35796 Eigenvalues --- 0.36005 0.36140 0.36435 0.37088 0.37185 Eigenvalues --- 0.37810 0.37958 0.38747 0.39128 0.40514 Eigenvalues --- 0.41132 0.41923 0.42397 0.43155 0.44003 Eigenvalues --- 0.45497 0.45642 0.46350 0.47149 0.47702 Eigenvalues --- 0.48038 0.49200 0.49461 0.50064 0.50564 Eigenvalues --- 0.52201 0.53261 0.54402 0.55373 0.58187 Eigenvalues --- 0.61894 0.64614 1.29164 Eigenvalue 1 is 1.30D-09 Eigenvector: D25 D32 D11 D31 D30 1 -0.24794 0.19104 0.19084 0.18263 0.18010 D13 D18 D54 D56 D74 1 0.17333 0.17007 -0.16141 -0.15933 0.15551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-8.70560841D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 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 3.28311 0.00000 0.00000 0.00000 0.00000 3.28311 R2 3.25236 -0.00000 0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R4 2.53436 0.00000 0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 -0.00000 0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 -0.00000 0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 0.00000 0.00000 0.00000 0.00000 2.55414 R8 2.54570 0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 0.00000 0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 0.00000 0.00000 -0.00000 -0.00000 2.48936 R11 2.56827 -0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 0.00000 0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 -0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04205 R18 2.93059 -0.00000 0.00000 -0.00000 -0.00000 2.93058 R19 2.06057 -0.00000 0.00000 0.00000 0.00000 2.06057 R20 2.05881 -0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95057 0.00000 0.00000 0.00000 0.00000 2.95057 R22 2.87829 -0.00000 0.00000 -0.00000 -0.00000 2.87828 R23 2.89797 0.00000 0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 -0.00000 0.00000 -0.00000 -0.00000 2.84359 R25 2.06386 -0.00000 0.00000 0.00000 0.00000 2.06386 R26 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 -0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 0.00000 0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 0.00000 0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 0.00000 0.00000 0.00000 0.00000 2.78286 R32 2.71120 0.00000 0.00000 0.00000 0.00000 2.71120 R33 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 -0.00000 0.00000 0.00000 0.00000 2.64076 R35 2.61441 0.00000 0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 -0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63929 0.00000 0.00000 0.00000 0.00000 2.63929 R40 2.61617 0.00000 0.00000 0.00000 0.00000 2.61617 R41 2.04824 -0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 -0.00000 0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 -0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63054 -0.00000 0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 0.00000 0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 -0.00000 0.00000 0.00000 0.00000 2.61484 R48 2.62515 -0.00000 0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 -0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.87130 -0.00000 0.00000 0.00000 0.00000 1.87130 A3 1.91139 0.00000 0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 -0.00000 0.00000 0.00000 0.00000 2.10249 A5 2.26616 -0.00000 0.00000 -0.00000 -0.00000 2.26615 A6 1.78736 0.00000 0.00000 0.00000 0.00000 1.78736 A7 1.78766 0.00000 0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 -0.00000 0.00000 0.00000 0.00000 1.96260 A9 2.00995 -0.00000 0.00000 0.00000 0.00000 2.00995 A10 2.12365 -0.00000 0.00000 0.00000 0.00000 2.12365 A11 2.14956 0.00000 0.00000 -0.00000 -0.00000 2.14956 A12 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92836 A13 2.14303 0.00000 0.00000 -0.00000 -0.00000 2.14303 A14 2.21180 0.00000 0.00000 0.00000 0.00000 2.21180 A15 1.95291 0.00000 0.00000 0.00000 0.00000 1.95292 A16 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A17 1.85398 0.00000 0.00000 0.00001 0.00001 1.85399 A18 1.92479 0.00000 0.00000 -0.00000 -0.00000 1.92479 A19 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A21 1.91807 -0.00000 0.00000 -0.00000 -0.00000 1.91807 A22 1.92542 0.00000 0.00000 -0.00000 -0.00000 1.92542 A23 1.86601 -0.00000 0.00000 -0.00000 -0.00000 1.86601 A24 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A25 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A26 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A27 1.93838 0.00000 0.00000 -0.00000 -0.00000 1.93838 A28 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A29 1.88523 -0.00000 0.00000 0.00000 0.00000 1.88523 A30 1.91050 0.00000 0.00000 0.00000 0.00000 1.91050 A31 1.90815 0.00000 0.00000 0.00000 0.00000 1.90815 A32 1.89248 -0.00000 0.00000 -0.00000 -0.00000 1.89248 A33 1.91398 0.00000 0.00000 -0.00000 -0.00000 1.91398 A34 1.93145 -0.00000 0.00000 0.00000 0.00000 1.93145 A35 1.93000 0.00000 0.00000 -0.00000 -0.00000 1.92999 A36 1.90149 -0.00000 0.00000 0.00000 0.00000 1.90149 A37 1.89358 -0.00000 0.00000 0.00000 0.00000 1.89358 A38 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A39 1.98376 0.00000 0.00000 -0.00000 -0.00000 1.98376 A40 2.13780 -0.00000 0.00000 -0.00000 -0.00000 2.13780 A41 2.16148 0.00000 0.00000 0.00000 0.00000 2.16149 A42 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A43 2.11514 -0.00000 0.00000 0.00000 0.00000 2.11514 A44 2.23918 0.00000 0.00000 -0.00000 -0.00000 2.23918 A45 1.98987 0.00000 0.00000 -0.00000 -0.00000 1.98987 A46 2.08302 0.00000 0.00000 -0.00000 -0.00000 2.08302 A47 2.21023 -0.00000 0.00000 0.00000 0.00000 2.21023 A48 2.11537 -0.00000 0.00000 0.00000 0.00000 2.11537 A49 2.09193 0.00000 0.00000 -0.00000 -0.00000 2.09193 A50 2.07588 -0.00000 0.00000 -0.00000 -0.00000 2.07588 A51 2.10804 0.00000 0.00000 0.00000 0.00000 2.10804 A52 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A53 2.07874 -0.00000 0.00000 -0.00000 -0.00000 2.07874 A54 2.09142 -0.00000 0.00000 -0.00000 -0.00000 2.09142 A55 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A56 2.08960 0.00000 0.00000 -0.00000 -0.00000 2.08959 A57 2.09402 0.00000 0.00000 -0.00000 -0.00000 2.09402 A58 2.09750 0.00000 0.00000 0.00000 0.00000 2.09751 A59 2.09166 -0.00000 0.00000 0.00000 0.00000 2.09166 A60 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A61 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A62 2.10055 0.00000 0.00000 0.00000 0.00000 2.10055 A63 2.10640 0.00000 0.00000 -0.00000 -0.00000 2.10640 A64 2.08099 -0.00000 0.00000 -0.00000 -0.00000 2.08099 A65 2.09578 -0.00000 0.00000 0.00000 0.00000 2.09578 A66 2.10508 -0.00000 0.00000 -0.00000 -0.00000 2.10508 A67 2.13234 0.00000 0.00000 0.00000 0.00000 2.13234 A68 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 A69 2.09118 -0.00000 0.00000 -0.00000 -0.00000 2.09118 A70 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10194 -0.00000 0.00000 -0.00000 -0.00000 2.10194 A72 2.07174 0.00000 0.00000 -0.00000 -0.00000 2.07174 A73 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A74 2.13734 -0.00000 0.00000 -0.00000 -0.00000 2.13734 A75 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 A76 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A77 2.12621 0.00000 0.00000 0.00000 0.00000 2.12621 A78 2.07805 0.00000 0.00000 -0.00000 -0.00000 2.07805 A79 2.12719 0.00000 0.00000 0.00000 0.00000 2.12719 A80 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A81 2.07980 0.00000 0.00000 0.00000 0.00000 2.07980 A82 2.05327 -0.00000 0.00000 -0.00000 -0.00000 2.05327 A83 2.15009 -0.00000 0.00000 -0.00000 -0.00000 2.15009 A84 3.13950 -0.00000 0.00000 0.00001 0.00001 3.13951 A85 3.14454 -0.00000 0.00000 -0.00001 -0.00001 3.14453 D1 -0.00088 0.00000 0.00000 -0.00001 -0.00001 -0.00089 D2 3.12333 0.00000 0.00000 0.00000 0.00000 3.12333 D3 0.00786 -0.00000 0.00000 0.00001 0.00001 0.00787 D4 -3.11157 -0.00000 0.00000 0.00000 0.00000 -3.11157 D5 1.15828 -0.00000 0.00000 0.00001 0.00001 1.15829 D6 -0.96101 0.00000 0.00000 0.00001 0.00001 -0.96099 D7 -3.05787 -0.00000 0.00000 0.00001 0.00001 -3.05786 D8 0.00897 -0.00000 0.00000 -0.00000 -0.00000 0.00897 D9 3.07335 -0.00000 0.00000 0.00000 0.00000 3.07336 D10 -0.01112 0.00000 0.00000 0.00000 0.00000 -0.01111 D11 3.13155 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-0.00000 0.01924 D103 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00132 D104 3.12895 -0.00000 0.00000 0.00000 0.00000 3.12895 D105 -0.02424 0.00000 0.00000 0.00000 0.00000 -0.02424 D106 3.10847 0.00000 0.00000 0.00000 0.00000 3.10848 D107 -3.13342 -0.00000 0.00000 -0.00000 -0.00000 -3.13342 D108 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D109 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D110 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D111 0.01220 -0.00000 0.00000 0.00000 0.00000 0.01220 D112 -3.12774 0.00000 0.00000 0.00000 0.00000 -3.12774 D113 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D114 -0.00177 0.00000 0.00000 -0.00000 -0.00000 -0.00178 D115 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D116 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D117 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14016 -0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D121 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D122 0.00165 0.00000 0.00000 -0.00000 -0.00000 0.00165 D123 -0.00727 0.00000 0.00000 0.00000 0.00000 -0.00727 D124 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.292061D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003737 7.876466 6.631059 2 9 0 -2.037012 10.798954 2.859970 3 9 0 2.342069 9.517005 -0.057524 4 8 0 1.068437 8.394000 4.422436 5 7 0 1.132550 11.116139 5.112528 6 7 0 2.111705 10.809786 5.992423 7 7 0 2.806384 12.410025 4.556653 8 7 0 -0.505587 7.375485 6.475061 9 7 0 3.789894 4.382636 12.017844 10 6 0 3.088126 11.611731 5.619863 11 6 0 1.571684 12.064878 4.262936 12 6 0 -0.112495 10.386949 5.120451 13 6 0 -0.073878 9.166363 4.164599 14 6 0 -1.363301 8.304989 4.347131 15 6 0 -1.347227 7.085090 3.417973 16 6 0 -1.492526 7.846436 5.774485 17 6 0 -2.215691 7.206412 8.006599 18 6 0 -0.890203 7.013083 7.750664 19 6 0 3.003238 4.831840 11.298728 20 6 0 0.112390 6.461222 8.677421 21 6 0 -0.129353 6.399439 10.053033 22 6 0 0.812278 5.864676 10.914073 23 6 0 2.024237 5.386510 10.408625 24 6 0 2.280168 5.453554 9.037258 25 6 0 1.330335 5.986982 8.182929 26 6 0 0.038775 9.658092 2.727444 27 6 0 1.155006 9.346328 1.957289 28 6 0 1.257132 9.832091 0.665146 29 6 0 0.283186 10.631348 0.093056 30 6 0 -0.835643 10.950737 0.852007 31 6 0 -0.934575 10.461738 2.140531 32 1 0 4.037371 11.627625 6.135728 33 1 0 0.962333 12.462229 3.463863 34 1 0 0.964558 8.014171 5.312968 35 1 0 -2.224902 8.931452 4.106362 36 1 0 -2.763570 6.975336 8.907131 37 1 0 -1.054947 6.790353 10.460670 38 1 0 0.620337 5.822146 11.979961 39 1 0 3.222295 5.085617 8.647626 40 1 0 1.524159 6.036170 7.118620 41 1 0 1.941980 8.734621 2.376194 42 1 0 0.407222 10.991282 -0.920805 43 1 0 -1.632901 11.572135 0.462403 44 1 0 -0.928009 11.056587 4.845653 45 1 0 -0.261614 10.050323 6.145829 46 1 0 -0.449607 6.493835 3.603960 47 1 0 -2.225834 6.459133 3.588488 48 1 0 -1.344597 7.399010 2.372623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867917 0.000000 3 F 8.718152 5.415858 0.000000 4 O 4.661380 4.227164 4.790963 0.000000 5 N 5.469030 3.901378 5.545233 2.808982 0.000000 6 N 5.931271 5.198483 6.190816 3.064195 1.351595 7 N 7.655967 5.378918 5.465874 4.378005 2.187432 8 N 2.552660 5.209058 7.441097 2.779963 4.304936 9 N 9.347605 12.609069 13.201229 9.010416 10.004245 10 C 7.217031 5.877470 6.097312 3.983312 2.080211 11 C 6.639675 4.073520 5.074597 3.708645 1.347128 12 C 4.116278 2.997213 5.795957 2.419437 1.442885 13 C 4.041205 2.867282 4.877097 1.402821 2.481061 14 C 2.844467 2.980838 5.882154 2.434531 3.836361 15 C 3.700571 3.818371 5.621762 2.925342 5.026944 16 C 1.737349 4.184283 7.176855 2.947269 4.245017 17 C 1.721075 6.279019 9.546837 5.004207 5.905279 18 C 2.542827 6.290220 8.813910 4.101256 5.280753 19 C 8.193939 11.498835 12.302536 7.982220 9.014485 20 C 3.987576 7.568261 9.518852 4.770173 5.951254 21 C 4.706761 8.644944 10.865106 6.092340 6.946096 22 C 6.078937 9.865806 11.664292 6.971689 7.831880 23 C 6.763905 10.137578 11.256212 6.767054 7.853177 24 C 6.291260 9.239601 9.961453 5.604561 6.984654 25 C 4.976207 7.926411 9.021626 4.472543 5.981198 26 C 5.260160 2.372345 3.616783 2.351835 3.001811 27 C 6.426490 3.621317 2.344722 2.644120 3.617771 28 C 7.587595 4.074734 1.341127 4.027522 4.630713 29 C 7.819126 3.614861 2.345940 4.936180 5.113858 30 C 6.895594 2.344832 3.602873 4.786480 4.696082 31 C 5.579419 1.358923 4.057138 3.673512 3.678861 32 H 7.993357 6.950929 6.759078 4.712354 3.121945 33 H 6.840327 3.482418 4.793557 4.180982 2.135189 34 H 4.183742 4.773011 5.744409 0.973709 3.112972 35 H 2.844939 2.253078 6.207902 3.351841 4.130098 36 H 2.459719 7.191391 10.625097 6.067073 6.835569 37 H 4.432081 8.648929 11.384497 6.598539 7.218046 38 H 6.779741 10.724009 12.708950 7.995712 8.686216 39 H 7.114693 9.685014 9.807734 5.782451 7.295968 40 H 4.911848 7.314516 8.017620 3.610603 5.475750 41 H 6.580306 4.508645 2.587505 2.250823 3.716763 42 H 8.852536 4.506166 2.581159 5.977734 6.078060 43 H 7.320484 2.551361 4.504916 5.751489 5.429486 44 H 4.196367 2.288930 6.091378 3.354740 2.078623 45 H 3.532753 3.809115 6.748718 2.735421 2.036508 46 H 4.195066 4.648378 5.508128 2.566122 5.113188 47 H 3.445462 4.404593 6.596191 3.910422 5.940467 48 H 4.595105 3.503793 4.897247 3.318805 5.240266 6 7 8 9 10 6 N 0.000000 7 N 2.259376 0.000000 8 N 4.344833 6.324241 0.000000 9 N 8.968293 11.003437 7.624352 0.000000 10 C 1.317314 1.359069 5.620669 9.679176 0.000000 11 C 2.204088 1.315249 5.585603 11.138936 2.084752 12 C 2.426147 3.595909 3.325418 9.942557 3.463161 13 C 3.289156 4.355566 2.954970 9.974278 4.253927 14 C 4.588753 5.855040 2.475427 10.038930 5.689429 15 C 5.697838 6.848650 3.184097 10.375502 6.709036 16 C 4.671126 6.386711 1.298711 8.881520 5.931588 17 C 5.980599 8.012549 2.301880 7.754408 7.296151 18 C 5.149545 7.279659 1.380735 6.857943 6.443212 19 C 8.042857 10.145108 6.484578 1.156607 8.844412 20 C 5.487848 7.721825 2.463364 5.385442 6.688154 21 C 6.400161 8.657707 3.727748 4.825813 7.561293 22 C 7.096849 9.339959 4.870743 3.504419 8.138598 23 C 6.994456 9.175353 5.082220 2.591311 7.925748 24 C 6.163491 8.291273 4.244892 3.508565 7.089043 25 C 5.354278 7.522239 2.866246 4.830106 6.426270 26 C 4.035284 4.310313 4.421680 11.323111 4.634797 27 C 4.397645 4.343959 5.201158 11.523698 4.720536 28 C 5.483252 4.918307 6.549595 12.845045 5.573947 29 C 6.178822 5.427146 7.207828 13.912008 6.274906 30 C 5.927107 5.396135 6.671589 13.755415 6.210099 31 C 4.923213 4.860888 5.338271 12.523474 5.441541 32 H 2.097043 2.149641 6.231718 9.335438 1.080479 33 H 3.231910 2.144164 6.090736 12.101468 3.144946 34 H 3.097267 4.825750 1.979825 8.131785 4.188814 35 H 5.088371 6.133275 3.314786 10.929823 6.140265 36 H 6.853235 8.915542 3.342689 7.703669 8.157490 37 H 6.793288 9.019313 4.065619 5.629776 7.990254 38 H 7.934188 10.162896 5.829622 3.481339 8.947632 39 H 6.406998 8.399762 4.884735 3.489229 7.195521 40 H 4.939731 6.988118 2.515512 5.645363 5.981567 41 H 4.172795 4.360067 4.963722 10.738527 4.484730 42 H 7.122564 6.145841 8.282876 14.917282 7.095953 43 H 6.721932 6.096900 7.418542 14.650045 6.992072 44 H 3.258197 3.982587 4.047706 10.873847 4.127581 45 H 2.496589 4.184051 2.706044 9.111418 3.733014 46 H 5.558102 6.819853 3.003941 9.655256 6.540052 47 H 6.597070 7.853259 3.482995 10.561954 7.675541 48 H 6.056597 6.863738 4.187420 11.335422 6.923917 11 12 13 14 15 11 C 0.000000 12 C 2.527299 0.000000 13 C 3.334507 1.550798 0.000000 14 C 4.770534 2.548940 1.561376 0.000000 15 C 5.833721 3.914750 2.551581 1.533540 0.000000 16 C 5.428574 2.964195 2.519226 1.504762 2.480707 17 C 7.208600 4.782165 4.815572 3.914735 4.671663 18 C 6.614058 4.348082 4.261790 3.671087 4.357323 19 C 10.191592 8.873451 8.896770 8.913705 9.279546 20 C 7.281358 5.302258 5.264792 4.932398 5.493768 21 C 8.277437 6.342782 6.506351 6.140934 6.780661 22 C 9.124518 7.407578 7.565831 7.335734 7.895846 23 C 9.087073 7.585170 7.594553 7.532241 7.944883 24 C 8.185702 6.738294 6.562720 6.588084 6.884495 25 C 7.236396 5.551598 5.312933 5.228975 5.574943 26 C 3.240396 2.506112 1.523122 2.533789 3.003027 27 C 3.588892 3.563011 2.532738 3.624583 3.675319 28 C 4.245983 4.693984 3.802756 4.770295 4.680466 29 C 4.593815 5.048861 4.341790 5.120548 5.127306 30 C 4.320992 4.365823 3.838951 4.415234 4.667883 31 C 3.654586 3.092140 2.552577 3.115198 3.633717 32 H 3.127004 4.448759 5.181267 6.588342 7.550809 33 H 1.080609 2.864669 3.525266 4.844727 5.852333 34 H 4.228404 2.612887 1.929934 2.536995 3.130264 35 H 4.925133 2.758461 2.164596 1.092145 2.157139 36 H 8.140418 5.745106 5.875938 4.952003 5.670002 37 H 8.551708 6.507047 6.800620 6.305915 7.054919 38 H 9.971421 8.272082 8.529103 8.267976 8.875470 39 H 8.405957 7.187901 6.900346 7.063024 7.226873 40 H 6.671020 5.059703 4.591086 4.600665 4.799987 41 H 3.845455 3.805522 2.729190 3.872216 3.824283 42 H 5.420310 6.093612 5.424309 6.172688 6.096018 43 H 4.995619 5.041201 4.682366 5.083113 5.380574 44 H 2.757658 1.090409 2.183191 2.830070 4.241086 45 H 3.311299 1.089474 2.177591 2.737740 4.172812 46 H 5.962918 4.191626 2.756427 2.160421 1.090823 47 H 6.804440 4.716021 3.505983 2.174095 1.092176 48 H 5.817930 4.242218 2.819476 2.172517 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227679 1.363743 0.000000 19 C 7.734142 6.611651 5.701357 0.000000 20 C 3.594664 2.534812 1.472624 4.228846 0.000000 21 C 4.717841 3.031816 2.501271 3.717828 1.398058 22 C 5.971169 4.407068 3.771530 2.452553 2.418330 23 C 6.316179 5.201803 4.266668 1.434708 2.794142 24 C 5.532160 4.934320 3.760148 2.454303 2.417465 25 C 4.150508 3.753985 2.484055 3.720371 1.397432 26 C 3.861533 6.242021 5.752547 10.273639 6.754821 27 C 4.881607 7.248102 6.571917 10.538455 7.387222 28 C 6.132600 8.535316 7.922273 11.879581 8.767538 29 C 6.571721 8.977680 8.550300 12.907364 9.545178 30 C 5.856532 8.192233 7.943523 12.700862 9.071472 31 C 4.511844 6.830019 6.585498 11.448786 7.735062 32 H 6.708774 7.883405 6.941398 8.597017 6.968314 33 H 5.715842 7.639365 7.176472 11.125343 7.994728 34 H 2.505672 4.245245 3.222526 7.079037 3.802286 35 H 2.120440 4.264703 4.329260 9.791343 5.697328 36 H 3.491109 1.079132 2.201896 6.600787 2.930568 37 H 4.823600 2.746433 2.724130 4.583337 2.156614 38 H 6.860749 5.074136 4.646183 2.668896 3.401941 39 H 6.173054 5.871999 4.629504 2.672214 3.400689 40 H 3.766185 4.018016 2.680109 4.594713 2.145605 41 H 4.912543 7.164014 6.314260 9.796406 6.944148 42 H 7.637147 10.045072 9.628279 13.928210 10.617641 43 H 6.489896 8.735793 8.628748 13.577603 9.831276 44 H 3.389171 5.145246 4.979000 9.790013 6.073076 45 H 2.551502 3.920295 3.492197 8.027714 4.408002 46 H 2.761953 4.796879 4.202249 8.596152 5.104597 47 H 2.690898 4.480874 4.406187 9.457224 5.600405 48 H 3.434346 5.704172 5.410983 10.255212 6.538557 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406328 1.397485 0.000000 24 C 2.780698 2.417882 1.396654 0.000000 25 C 2.407924 2.782533 2.407445 1.384415 0.000000 26 C 8.019435 9.055893 9.010494 7.906689 6.701305 27 C 8.710614 9.615785 9.373409 8.157551 7.076336 28 C 10.091475 10.999035 10.737180 9.503181 8.444364 29 C 10.829607 11.836194 11.702587 10.525979 9.386837 30 C 10.289414 11.394245 11.422280 10.340485 9.114425 31 C 8.930753 10.057808 10.142677 9.109409 7.852633 32 H 7.748600 8.151404 7.826997 7.044558 6.583003 33 H 9.020331 9.952681 9.971117 9.051020 8.020838 34 H 5.125643 6.001324 5.830373 4.707221 3.532700 35 H 6.794506 8.060676 8.386913 7.530283 6.158572 36 H 2.929821 4.248302 5.263264 5.269919 4.273333 37 H 1.084300 2.132834 3.384502 3.864728 3.394566 38 H 2.146707 1.083867 2.151699 3.398588 3.866358 39 H 3.864562 3.398808 2.151046 1.083880 2.146605 40 H 3.387750 3.865443 3.390615 2.142934 1.082932 41 H 8.287180 9.077895 8.702676 7.433004 6.453046 42 H 11.907900 12.903895 12.743006 11.547181 10.429436 43 H 10.999893 12.156948 12.270450 11.237317 9.979040 44 H 7.031621 8.173754 8.474207 7.697788 6.475989 45 H 5.349083 6.434985 6.719203 5.995941 4.816100 46 H 6.457710 7.444860 7.324585 6.168840 4.938831 47 H 6.796260 7.952842 8.107275 7.141733 5.829079 48 H 7.839940 8.942184 8.942960 7.832055 6.550476 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383716 0.000000 30 C 2.439837 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611081 5.565222 6.393820 7.183339 7.219567 33 H 3.042772 3.466371 3.851927 3.895600 3.512707 34 H 3.200700 3.615452 4.999268 5.878891 5.635984 35 H 2.748391 4.026713 4.977718 5.028596 4.074111 36 H 7.296495 8.323289 9.605072 10.016839 9.187259 37 H 8.320032 9.150103 10.514284 11.136932 10.472979 38 H 10.033033 10.637654 12.021240 12.827338 12.339112 39 H 8.129630 8.196825 9.492674 10.610097 10.565897 40 H 5.882780 6.142699 7.491838 8.486119 8.306147 41 H 2.144380 1.081200 2.145028 3.400278 3.866459 42 H 3.901650 3.398306 2.140400 1.082983 2.165461 43 H 3.404185 3.867988 3.379519 2.166307 1.083303 44 H 2.716113 3.950518 4.873487 4.922906 3.996116 45 H 3.453901 4.477308 5.691405 6.104953 5.400445 46 H 3.319535 3.663744 4.763773 5.475623 5.252261 47 H 4.012878 4.735693 5.661610 5.993380 5.440172 48 H 2.672652 3.195711 3.950235 4.277162 3.896932 31 32 33 34 35 31 C 0.000000 32 H 6.483914 0.000000 33 H 3.058011 4.158280 0.000000 34 H 4.434146 4.814163 4.817096 0.000000 35 H 2.805568 7.113630 4.799756 3.531282 0.000000 36 H 7.828608 8.693519 8.580065 5.281678 5.211903 37 H 9.094959 8.248396 9.230109 5.663477 6.806638 38 H 10.988992 8.918227 10.804240 7.026540 8.930662 39 H 9.408748 7.054917 9.294797 4.979332 8.067557 40 H 7.100169 6.208597 7.413983 2.736059 5.613538 41 H 3.363486 5.185965 4.004721 3.177899 4.516096 42 H 3.384171 7.961004 4.658020 6.930638 6.036836 43 H 2.129966 8.021327 4.066481 6.552395 4.538955 44 H 2.769761 5.161916 2.731038 3.613376 2.597053 45 H 4.082224 4.579220 3.808974 2.518545 3.043977 46 H 4.256885 7.273144 6.134731 2.689237 3.057132 47 H 4.448009 8.510552 6.798316 3.945958 2.525977 48 H 3.098756 7.810745 5.670002 3.788964 2.475716 36 37 38 39 40 36 H 0.000000 37 H 2.316699 0.000000 38 H 4.714123 2.460131 0.000000 39 H 6.282433 4.948541 4.291517 0.000000 40 H 4.739771 4.288343 4.949277 2.474889 0.000000 41 H 8.239564 8.838580 10.122331 7.367855 5.472368 42 H 11.080166 12.219809 13.899466 11.591221 9.509629 43 H 9.681033 11.097965 13.068803 11.517193 9.215159 44 H 6.043302 7.053034 8.983045 8.205639 6.031923 45 H 4.831161 5.465769 7.258954 6.560863 4.499859 46 H 5.806022 6.889763 8.470735 6.395663 4.056852 47 H 5.370623 6.979081 8.883877 7.560657 5.167512 48 H 6.700207 8.116087 9.932191 8.098392 5.710655 41 42 43 44 45 41 H 0.000000 42 H 4.279978 0.000000 43 H 4.949127 2.532342 0.000000 44 H 4.441463 5.919388 4.469401 0.000000 45 H 4.560377 7.160312 6.041331 1.774009 0.000000 46 H 3.499745 6.436978 6.087585 4.752829 4.375505 47 H 4.900834 6.914267 6.022190 4.939778 4.826469 48 H 3.547599 5.178799 4.598591 4.434783 4.737024 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771028 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338054 0.0735400 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1347496693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0936430997 Hartrees. 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-44707.chk" B after Tr= -0.000016 0.000004 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000377 -0.000001106 -0.000000585 2 9 0.000000090 -0.000000031 0.000000043 3 9 0.000000725 0.000000371 0.000000014 4 8 0.000000588 -0.000000261 0.000000103 5 7 0.000000878 -0.000000060 0.000000656 6 7 -0.000001109 0.000000374 0.000000122 7 7 0.000000262 0.000000419 0.000001933 8 7 -0.000000266 -0.000000042 -0.000001079 9 7 0.000000080 -0.000000351 0.000000967 10 6 0.000000373 0.000000124 -0.000000823 11 6 -0.000001143 -0.000000307 0.000000014 12 6 -0.000001360 0.000000405 0.000000357 13 6 0.000000096 0.000000452 0.000000235 14 6 0.000000303 -0.000000092 -0.000000253 15 6 -0.000000008 -0.000000373 -0.000000569 16 6 0.000000144 0.000000150 0.000001775 17 6 -0.000000105 0.000000034 0.000000496 18 6 0.000000336 -0.000000149 -0.000000976 19 6 -0.000000317 0.000000778 -0.000001402 20 6 -0.000000007 -0.000000006 -0.000000264 21 6 -0.000000557 0.000000167 -0.000000474 22 6 -0.000000078 -0.000000276 0.000000013 23 6 0.000000104 -0.000000393 0.000000213 24 6 0.000000076 0.000000132 0.000000413 25 6 0.000000056 -0.000000307 0.000000378 26 6 0.000000288 -0.000000032 -0.000000834 27 6 -0.000000176 0.000000554 0.000000092 28 6 -0.000000323 0.000000292 0.000000068 29 6 0.000000586 0.000000064 0.000000021 30 6 0.000000107 0.000000041 0.000000462 31 6 0.000000241 -0.000000162 -0.000000218 32 1 -0.000000673 0.000000181 0.000000250 33 1 -0.000000206 0.000000021 -0.000000473 34 1 -0.000000050 0.000000252 0.000000399 35 1 0.000000308 -0.000000113 -0.000000089 36 1 -0.000000295 -0.000000241 -0.000000242 37 1 -0.000000417 -0.000000326 -0.000000251 38 1 -0.000000297 -0.000000096 -0.000000049 39 1 -0.000000190 0.000000218 0.000000220 40 1 0.000000125 0.000000056 0.000000127 41 1 0.000000368 0.000000033 0.000000298 42 1 0.000000190 0.000000167 0.000000009 43 1 0.000000163 -0.000000039 -0.000000153 44 1 -0.000000009 -0.000000446 0.000000288 45 1 0.000000262 0.000000492 -0.000000510 46 1 0.000000402 -0.000000272 -0.000000244 47 1 0.000000370 -0.000000056 -0.000000320 48 1 0.000000439 -0.000000241 -0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001933 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001293 RMS 0.000000285 Search for a local minimum. Step number 164 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 DE= 9.37D-11 DEPred=-1.29D-11 R=-7.25D+00 Trust test=-7.25D+00 RLast= 9.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00000 0.00262 0.00284 0.00331 0.00407 Eigenvalues --- 0.00668 0.00773 0.00892 0.01094 0.01367 Eigenvalues --- 0.01545 0.01604 0.01688 0.01762 0.01828 Eigenvalues --- 0.01894 0.02020 0.02051 0.02125 0.02150 Eigenvalues --- 0.02185 0.02196 0.02226 0.02241 0.02259 Eigenvalues --- 0.02334 0.02389 0.02492 0.02567 0.02693 Eigenvalues --- 0.03044 0.03704 0.03813 0.04195 0.04360 Eigenvalues --- 0.04717 0.04886 0.05322 0.05397 0.05432 Eigenvalues --- 0.05605 0.05645 0.05962 0.06545 0.07013 Eigenvalues --- 0.07665 0.08250 0.08453 0.09326 0.10261 Eigenvalues --- 0.12124 0.12917 0.13814 0.14146 0.14594 Eigenvalues --- 0.14768 0.14889 0.15064 0.15584 0.15711 Eigenvalues --- 0.15823 0.15901 0.16069 0.16280 0.17114 Eigenvalues --- 0.17604 0.18258 0.18939 0.19760 0.20093 Eigenvalues --- 0.20355 0.21236 0.21477 0.22172 0.22222 Eigenvalues --- 0.22454 0.22672 0.23006 0.23336 0.23902 Eigenvalues --- 0.24115 0.24688 0.25227 0.25762 0.25990 Eigenvalues --- 0.27412 0.27733 0.28615 0.29750 0.30309 Eigenvalues --- 0.30879 0.32013 0.32863 0.33200 0.33775 Eigenvalues --- 0.33803 0.34460 0.34729 0.34900 0.35162 Eigenvalues --- 0.35495 0.35567 0.35627 0.35713 0.35833 Eigenvalues --- 0.36033 0.36249 0.36454 0.36903 0.37252 Eigenvalues --- 0.37756 0.38007 0.39021 0.39395 0.40883 Eigenvalues --- 0.41721 0.42372 0.42516 0.43044 0.43958 Eigenvalues --- 0.45430 0.45606 0.46401 0.46753 0.47188 Eigenvalues --- 0.47966 0.48309 0.49441 0.49745 0.50587 Eigenvalues --- 0.51830 0.52770 0.54134 0.54904 0.56508 Eigenvalues --- 0.58153 0.62146 1.27176 Eigenvalue 1 is 4.29D-08 Eigenvector: D65 D67 D61 D89 D63 1 -0.20740 -0.20126 0.19075 0.18967 -0.18649 D16 D19 D15 D58 D18 1 -0.18183 -0.18016 -0.17308 0.17283 -0.17141 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-8.92863692D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.92824. Iteration 1 RMS(Cart)= 0.00009233 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 3.28311 0.00000 -0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 0.00000 -0.00000 0.00003 0.00003 2.56802 R4 2.53436 0.00000 0.00000 -0.00001 -0.00001 2.53436 R5 2.65095 0.00000 0.00000 0.00002 0.00002 2.65097 R6 1.84004 0.00000 0.00000 0.00001 0.00001 1.84005 R7 2.55414 -0.00000 -0.00000 0.00002 0.00002 2.55416 R8 2.54570 -0.00000 -0.00000 0.00002 0.00002 2.54573 R9 2.72666 -0.00000 0.00000 -0.00001 -0.00001 2.72665 R10 2.48936 0.00000 0.00000 -0.00001 -0.00001 2.48936 R11 2.56827 -0.00000 -0.00000 0.00000 -0.00000 2.56827 R12 2.48546 0.00000 0.00000 -0.00000 0.00000 2.48546 R13 2.45421 -0.00000 -0.00000 -0.00002 -0.00002 2.45418 R14 2.60921 -0.00000 -0.00000 0.00000 0.00000 2.60921 R15 2.18567 0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 -0.00001 -0.00001 2.04180 R17 2.04205 0.00000 0.00000 0.00002 0.00002 2.04207 R18 2.93058 0.00000 0.00000 -0.00001 -0.00001 2.93058 R19 2.06057 -0.00000 -0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 -0.00000 -0.00000 2.05880 R21 2.95057 0.00000 -0.00000 -0.00000 -0.00000 2.95057 R22 2.87828 0.00000 0.00000 -0.00000 0.00000 2.87829 R23 2.89797 0.00000 0.00000 0.00002 0.00002 2.89799 R24 2.84359 0.00000 0.00000 -0.00001 -0.00000 2.84359 R25 2.06386 -0.00000 -0.00000 -0.00000 -0.00000 2.06385 R26 2.06136 0.00000 0.00000 0.00001 0.00001 2.06136 R27 2.06391 -0.00000 -0.00000 -0.00001 -0.00001 2.06390 R28 2.06258 -0.00000 -0.00000 0.00001 0.00001 2.06259 R29 2.57710 0.00000 0.00000 -0.00001 -0.00001 2.57709 R30 2.03926 0.00000 0.00000 -0.00001 -0.00001 2.03925 R31 2.78286 -0.00000 -0.00000 -0.00001 -0.00001 2.78285 R32 2.71120 -0.00000 -0.00000 -0.00003 -0.00003 2.71117 R33 2.64195 -0.00000 -0.00000 -0.00001 -0.00002 2.64193 R34 2.64076 -0.00000 -0.00000 0.00001 0.00001 2.64077 R35 2.61441 0.00000 0.00000 0.00002 0.00002 2.61443 R36 2.04903 0.00000 0.00000 -0.00001 -0.00001 2.04902 R37 2.64086 0.00000 -0.00000 0.00000 0.00000 2.64087 R38 2.04821 0.00000 -0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 -0.00000 0.00001 0.00001 2.63930 R40 2.61617 -0.00000 -0.00000 0.00000 0.00000 2.61617 R41 2.04824 -0.00000 -0.00000 -0.00000 -0.00000 2.04823 R42 2.04644 -0.00000 0.00000 -0.00001 -0.00001 2.04644 R43 2.62958 -0.00000 -0.00000 0.00000 0.00000 2.62958 R44 2.63054 -0.00000 0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 0.00000 0.00000 0.00000 0.00000 2.61578 R46 2.04317 0.00000 0.00000 0.00000 0.00001 2.04318 R47 2.61484 -0.00000 -0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 0.00000 0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 0.00001 0.00001 2.61111 R51 2.04715 0.00000 -0.00000 0.00000 0.00000 2.04715 A1 1.55984 -0.00000 -0.00000 -0.00000 -0.00000 1.55983 A2 1.87130 -0.00000 -0.00000 -0.00002 -0.00002 1.87127 A3 1.91139 0.00000 0.00000 -0.00001 -0.00000 1.91138 A4 2.10249 -0.00000 -0.00000 0.00003 0.00003 2.10251 A5 2.26615 0.00000 0.00000 -0.00002 -0.00002 2.26613 A6 1.78736 0.00000 -0.00000 -0.00000 -0.00000 1.78736 A7 1.78766 0.00000 0.00000 0.00000 0.00000 1.78767 A8 1.96260 -0.00000 -0.00000 0.00001 0.00001 1.96261 A9 2.00995 -0.00000 -0.00000 0.00001 0.00001 2.00996 A10 2.12365 -0.00000 -0.00000 -0.00001 -0.00001 2.12364 A11 2.14956 0.00000 0.00000 0.00000 0.00000 2.14956 A12 1.92836 -0.00000 -0.00000 -0.00000 -0.00001 1.92835 A13 2.14303 0.00000 0.00000 -0.00002 -0.00002 2.14301 A14 2.21180 0.00000 -0.00000 0.00002 0.00002 2.21183 A15 1.95292 -0.00000 -0.00000 0.00002 0.00001 1.95293 A16 1.91093 0.00000 0.00000 -0.00004 -0.00003 1.91089 A17 1.85399 -0.00000 -0.00001 0.00001 0.00000 1.85399 A18 1.92479 0.00000 0.00000 0.00001 0.00001 1.92480 A19 1.91805 0.00000 0.00000 -0.00000 0.00000 1.91805 A20 1.90135 -0.00000 -0.00000 0.00001 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-0.00055 D118 3.14123 -0.00000 -0.00000 -0.00001 -0.00001 3.14122 D119 -3.14015 -0.00000 -0.00000 -0.00001 -0.00001 -3.14017 D120 0.00162 -0.00000 -0.00000 -0.00002 -0.00002 0.00160 D121 3.13450 -0.00000 -0.00000 0.00001 0.00001 3.13451 D122 0.00165 0.00000 0.00000 -0.00000 -0.00000 0.00165 D123 -0.00727 -0.00000 -0.00000 0.00002 0.00002 -0.00725 D124 -3.14012 0.00000 -0.00000 0.00001 0.00001 -3.14011 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000481 0.000006 NO RMS Displacement 0.000092 0.000004 NO Predicted change in Energy=-1.126833D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003799 7.876389 6.631038 2 9 0 -2.036922 10.799015 2.860046 3 9 0 2.342038 9.516877 -0.057551 4 8 0 1.068473 8.393981 4.422500 5 7 0 1.132587 11.116165 5.112542 6 7 0 2.111828 10.809789 5.992348 7 7 0 2.806352 12.410123 4.556604 8 7 0 -0.505638 7.375504 6.475077 9 7 0 3.789981 4.382891 12.017865 10 6 0 3.088199 11.611768 5.619741 11 6 0 1.571633 12.064978 4.262967 12 6 0 -0.112442 10.386956 5.120487 13 6 0 -0.073836 9.166367 4.164645 14 6 0 -1.363292 8.305045 4.347169 15 6 0 -1.347283 7.085157 3.417978 16 6 0 -1.492561 7.846465 5.774508 17 6 0 -2.215764 7.206287 8.006563 18 6 0 -0.890270 7.013004 7.750649 19 6 0 3.003281 4.831973 11.298726 20 6 0 0.112333 6.461153 8.677395 21 6 0 -0.129415 6.399328 10.052997 22 6 0 0.812231 5.864575 10.914043 23 6 0 2.024234 5.386503 10.408612 24 6 0 2.280174 5.453592 9.037246 25 6 0 1.330306 5.986963 8.182917 26 6 0 0.038831 9.658083 2.727486 27 6 0 1.155028 9.346271 1.957297 28 6 0 1.257130 9.832006 0.665140 29 6 0 0.283195 10.631280 0.093060 30 6 0 -0.835600 10.950723 0.852036 31 6 0 -0.934502 10.461750 2.140576 32 1 0 4.037469 11.627670 6.135545 33 1 0 0.962211 12.462306 3.463922 34 1 0 0.964563 8.014174 5.313041 35 1 0 -2.224847 8.931567 4.106393 36 1 0 -2.763645 6.975211 8.907086 37 1 0 -1.055041 6.790154 10.460638 38 1 0 0.620280 5.822020 11.979928 39 1 0 3.222342 5.085758 8.647620 40 1 0 1.524166 6.036211 7.118620 41 1 0 1.941996 8.734537 2.376182 42 1 0 0.407209 10.991177 -0.920815 43 1 0 -1.632847 11.572146 0.462450 44 1 0 -0.927947 11.056604 4.845695 45 1 0 -0.261546 10.050337 6.145867 46 1 0 -0.449668 6.493881 3.603944 47 1 0 -2.225894 6.459219 3.588513 48 1 0 -1.344673 7.399076 2.372624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867954 0.000000 3 F 8.718165 5.415860 0.000000 4 O 4.661431 4.227165 4.791004 0.000000 5 N 5.469156 3.901296 5.545300 2.809014 0.000000 6 N 5.931476 5.198418 6.190791 3.064171 1.351605 7 N 7.656101 5.378780 5.465974 4.378082 2.187438 8 N 2.552649 5.209002 7.441100 2.779963 4.304978 9 N 9.347614 12.608929 13.201137 9.010274 10.004110 10 C 7.217217 5.877358 6.097291 3.983320 2.080214 11 C 6.639775 4.073391 5.074762 3.708752 1.347140 12 C 4.116389 2.997167 5.795997 2.419441 1.442881 13 C 4.041265 2.867267 4.877114 1.402833 2.481064 14 C 2.844480 2.980804 5.882140 2.434556 3.836353 15 C 3.700520 3.818328 5.621713 2.925399 5.026960 16 C 1.737348 4.184253 7.176862 2.947303 4.245061 17 C 1.721076 6.279037 9.546849 5.004232 5.905418 18 C 2.542826 6.290205 8.813920 4.101262 5.280861 19 C 8.193948 11.498719 12.302463 7.982097 9.014402 20 C 3.987574 7.568216 9.518840 4.770132 5.951322 21 C 4.706761 8.644904 10.865099 6.092296 6.946171 22 C 6.078948 9.865760 11.664282 6.971634 7.831937 23 C 6.763928 10.137511 11.256179 6.766975 7.853179 24 C 6.291276 9.239516 9.961397 5.604462 6.984625 25 C 4.976216 7.926350 9.021596 4.472475 5.981222 26 C 5.260205 2.372351 3.616784 2.351848 3.001800 27 C 6.426527 3.621321 2.344720 2.644158 3.617817 28 C 7.587615 4.074739 1.341124 4.027563 4.630763 29 C 7.819138 3.614871 2.345935 4.936215 5.113881 30 C 6.895614 2.344845 3.602866 4.786505 4.696067 31 C 5.579457 1.358939 4.057124 3.673521 3.678818 32 H 7.993565 6.950812 6.759021 4.712347 3.121941 33 H 6.840358 3.482241 4.793770 4.181080 2.135198 34 H 4.183778 4.772990 5.744459 0.973712 3.113002 35 H 2.844996 2.253011 6.207854 3.351847 4.130033 36 H 2.459714 7.191404 10.625102 6.067088 6.835693 37 H 4.432088 8.648934 11.384527 6.598537 7.218187 38 H 6.779749 10.723965 12.708946 7.995660 8.686278 39 H 7.114707 9.684894 9.807637 5.782312 7.295866 40 H 4.911869 7.314445 8.017567 3.610513 5.475730 41 H 6.580357 4.508656 2.587498 2.250875 3.716848 42 H 8.852535 4.506175 2.581153 5.977768 6.078092 43 H 7.320493 2.551368 4.504913 5.751509 5.429448 44 H 4.196472 2.288881 6.091419 3.354751 2.078595 45 H 3.532901 3.809081 6.748750 2.735409 2.036506 46 H 4.195023 4.648326 5.508055 2.566157 5.113209 47 H 3.445355 4.404566 6.596139 3.910459 5.940472 48 H 4.595064 3.503766 4.897211 3.318900 5.240298 6 7 8 9 10 6 N 0.000000 7 N 2.259379 0.000000 8 N 4.344937 6.324335 0.000000 9 N 8.968170 11.003381 7.624341 0.000000 10 C 1.317310 1.359069 5.620783 9.679110 0.000000 11 C 2.204103 1.315249 5.585665 11.138850 2.084756 12 C 2.426171 3.595904 3.325411 9.942411 3.463166 13 C 3.289143 4.355578 2.954952 9.974157 4.253910 14 C 4.588771 5.855037 2.475401 10.038880 5.689431 15 C 5.697869 6.848679 3.184104 10.375537 6.709058 16 C 4.671228 6.386777 1.298699 8.881504 5.931680 17 C 5.980832 8.012726 2.301872 7.754424 7.296383 18 C 5.149737 7.279823 1.380736 6.857943 6.443417 19 C 8.042800 10.145114 6.484570 1.156604 8.844417 20 C 5.487996 7.721975 2.463358 5.385444 6.688338 21 C 6.400329 8.657870 3.727730 4.825805 7.561504 22 C 7.096984 9.340115 4.870739 3.504399 8.138790 23 C 6.994505 9.175454 5.082232 2.591292 7.925859 24 C 6.163489 8.291341 4.244903 3.508562 7.089103 25 C 5.354347 7.522356 2.866261 4.830101 6.426391 26 C 4.035229 4.310286 4.421657 11.322982 4.634724 27 C 4.397611 4.344013 5.201161 11.523591 4.720500 28 C 5.483221 4.918360 6.549590 12.844943 5.573907 29 C 6.178783 5.427138 7.207807 13.911898 6.274839 30 C 5.927056 5.396062 6.671556 13.755296 6.210007 31 C 4.923150 4.860796 5.338234 12.523343 5.441438 32 H 2.097029 2.149636 6.231856 9.335404 1.080473 33 H 3.231929 2.144186 6.090747 12.101371 3.144963 34 H 3.097280 4.825842 1.979828 8.131658 4.188864 35 H 5.088349 6.133189 3.314766 10.929776 6.140208 36 H 6.853461 8.915707 3.342679 7.703706 8.157719 37 H 6.793537 9.019536 4.065609 5.629752 7.990537 38 H 7.934335 10.163058 5.829613 3.481313 8.947837 39 H 6.406890 8.399748 4.884743 3.489239 7.195474 40 H 4.939725 6.988181 2.515543 5.645351 5.981611 41 H 4.172789 4.360192 4.963751 10.738433 4.484742 42 H 7.122532 6.145846 8.282850 14.917173 7.095894 43 H 6.721871 6.096786 7.418497 14.649918 6.991960 44 H 3.258215 3.982534 4.047682 10.873699 4.127564 45 H 2.496646 4.184059 2.706047 9.111267 3.733051 46 H 5.558129 6.819907 3.003964 9.655308 6.540084 47 H 6.597099 7.853277 3.482975 10.562002 7.675561 48 H 6.056630 6.863772 4.187440 11.335463 6.923936 11 12 13 14 15 11 C 0.000000 12 C 2.527293 0.000000 13 C 3.334543 1.550794 0.000000 14 C 4.770531 2.548921 1.561374 0.000000 15 C 5.833754 3.914747 2.551591 1.533551 0.000000 16 C 5.428618 2.964215 2.519243 1.504760 2.480711 17 C 7.208729 4.782264 4.815611 3.914734 4.671621 18 C 6.614177 4.348139 4.261803 3.671076 4.357304 19 C 10.191559 8.873342 8.896670 8.913660 9.279570 20 C 7.281455 5.302268 5.264766 4.932370 5.493753 21 C 8.277536 6.342801 6.506327 6.140903 6.780637 22 C 9.124610 7.407579 7.565799 7.335709 7.895841 23 C 9.087125 7.585129 7.594498 7.532219 7.944905 24 C 8.185731 6.738226 6.562644 6.588054 6.884520 25 C 7.236471 5.551571 5.312884 5.228952 5.574957 26 C 3.240421 2.506112 1.523123 2.533779 3.003005 27 C 3.589016 3.563043 2.532757 3.624579 3.675294 28 C 4.246108 4.694019 3.802773 4.770279 4.680413 29 C 4.593874 5.048886 4.341802 5.120521 5.127234 30 C 4.320970 4.365829 3.838957 4.415204 4.667813 31 C 3.654530 3.092127 2.552571 3.115171 3.633666 32 H 3.127001 4.448761 5.181244 6.588350 7.550837 33 H 1.080619 2.864641 3.525282 4.844678 5.852316 34 H 4.228499 2.612874 1.929932 2.537011 3.130330 35 H 4.925042 2.758405 2.164572 1.092144 2.157142 36 H 8.140529 5.745191 5.875967 4.951999 5.669963 37 H 8.551860 6.507126 6.800638 6.305904 7.054891 38 H 9.971514 8.272088 8.529074 8.267949 8.875460 39 H 8.405922 7.187777 6.900234 7.062983 7.226909 40 H 6.671060 5.059644 4.591019 4.600649 4.800027 41 H 3.845641 3.805576 2.729222 3.872232 3.824284 42 H 5.420381 6.093641 5.424319 6.172652 6.095930 43 H 4.995549 5.041192 4.682364 5.083075 5.380498 44 H 2.757588 1.090408 2.183193 2.830041 4.241062 45 H 3.311290 1.089472 2.177585 2.737737 4.172828 46 H 5.962976 4.191617 2.756414 2.160419 1.090827 47 H 6.804457 4.716009 3.505986 2.174101 1.092171 48 H 5.817979 4.242236 2.819518 2.172545 1.091475 16 17 18 19 20 16 C 0.000000 17 C 2.432060 0.000000 18 C 2.227677 1.363739 0.000000 19 C 7.734128 6.611667 5.701358 0.000000 20 C 3.594653 2.534813 1.472621 4.228851 0.000000 21 C 4.717821 3.031820 2.501261 3.717825 1.398050 22 C 5.971161 4.407083 3.771533 2.452539 2.418337 23 C 6.316184 5.201831 4.266686 1.434691 2.794164 24 C 5.532163 4.934340 3.760162 2.454299 2.417479 25 C 4.150513 3.753994 2.484064 3.720365 1.397435 26 C 3.861537 6.242048 5.752551 10.273532 6.754790 27 C 4.881624 7.248130 6.571933 10.538369 7.387208 28 C 6.132603 8.535332 7.922281 11.879501 8.767522 29 C 6.571709 8.977689 8.550299 12.907276 9.545154 30 C 5.856514 8.192247 7.943518 12.700765 9.071442 31 C 4.511830 6.830042 6.585494 11.448678 7.735027 32 H 6.708882 7.883671 6.941637 8.597063 6.968543 33 H 5.715830 7.639427 7.176532 11.125291 7.994775 34 H 2.505701 4.245259 3.222527 7.078926 3.802242 35 H 2.120447 4.264739 4.329270 9.791304 5.697317 36 H 3.491101 1.079126 2.201888 6.600822 2.930574 37 H 4.823591 2.746440 2.724124 4.583322 2.156608 38 H 6.860737 5.074147 4.646182 2.668881 3.401944 39 H 6.173053 5.872018 4.629516 2.672220 3.400699 40 H 3.766205 4.018035 2.680129 4.594698 2.145607 41 H 4.912583 7.164056 6.314293 9.796332 6.944151 42 H 7.637126 10.045072 9.628271 13.928122 10.617614 43 H 6.489865 8.735797 8.628733 13.577500 9.831238 44 H 3.389171 5.145338 4.979044 9.789903 6.073078 45 H 2.551540 3.920431 3.492278 8.027600 4.408022 46 H 2.761966 4.796840 4.202236 8.596189 5.104589 47 H 2.690874 4.480779 4.406126 9.457250 5.600360 48 H 3.434362 5.704141 5.410978 10.255243 6.538555 21 22 23 24 25 21 C 0.000000 22 C 1.383494 0.000000 23 C 2.406342 1.397486 0.000000 24 C 2.780698 2.417877 1.396657 0.000000 25 C 2.407910 2.782522 2.407449 1.384417 0.000000 26 C 8.019408 9.055858 9.010434 7.906607 6.701250 27 C 8.710604 9.615769 9.373367 8.157486 7.076299 28 C 10.091464 10.999021 10.737141 9.503120 8.444329 29 C 10.829590 11.836175 11.702544 10.525913 9.386795 30 C 10.289392 11.394219 11.422231 10.340414 9.114378 31 C 8.930725 10.057774 10.142617 9.109327 7.852577 32 H 7.748866 8.151655 7.827157 7.044657 6.583164 33 H 9.020380 9.952731 9.971139 9.051024 8.020878 34 H 5.125592 6.001266 5.830300 4.707134 3.532639 35 H 6.794495 8.060668 8.386903 7.530261 6.158559 36 H 2.929833 4.248326 5.263304 5.269950 4.273347 37 H 1.084297 2.132832 3.384506 3.864725 3.394556 38 H 2.146716 1.083867 2.151696 3.398583 3.866347 39 H 3.864560 3.398804 2.151047 1.083878 2.146606 40 H 3.387735 3.865429 3.390610 2.142922 1.082928 41 H 8.287185 9.077892 8.702645 7.432950 6.453023 42 H 11.907880 12.903874 12.742962 11.547114 10.429392 43 H 10.999861 12.156914 12.270394 11.237240 9.978986 44 H 7.031633 8.173752 8.474165 7.697719 6.475957 45 H 5.349111 6.434990 6.719162 5.995871 4.816074 46 H 6.457692 7.444862 7.324616 6.168874 4.938853 47 H 6.796202 7.952810 8.107285 7.141752 5.829076 48 H 7.839928 8.942190 8.942991 7.832088 6.550502 26 27 28 29 30 26 C 0.000000 27 C 1.391515 0.000000 28 C 2.401619 1.384209 0.000000 29 C 2.819047 2.426257 1.383713 0.000000 30 C 2.439848 2.785403 2.380331 1.389169 0.000000 31 C 1.392021 2.375715 2.716015 2.388273 1.381742 32 H 5.610994 5.565160 6.393749 7.183244 7.219454 33 H 3.042801 3.466521 3.852094 3.895693 3.512684 34 H 3.200705 3.615491 4.999310 5.878921 5.635998 35 H 2.748354 4.026680 4.977668 5.028533 4.074045 36 H 7.296516 8.323311 9.605082 10.016843 9.187268 37 H 8.320049 9.150134 10.514313 11.136957 10.473000 38 H 10.033003 10.637642 12.021231 12.827324 12.339091 39 H 8.129507 8.196717 9.492572 10.609990 10.565786 40 H 5.882707 6.142639 7.491781 8.486057 8.306082 41 H 2.144385 1.081203 2.145028 3.400279 3.866463 42 H 3.901659 3.398306 2.140396 1.082981 2.165459 43 H 3.404194 3.867989 3.379517 2.166309 1.083304 44 H 2.716125 3.950553 4.873525 4.922937 3.996130 45 H 3.453899 4.477333 5.691434 6.104975 5.400452 46 H 3.319485 3.663689 4.763697 5.475533 5.252179 47 H 4.012864 4.735670 5.661560 5.993314 5.440113 48 H 2.672662 3.195712 3.950194 4.277092 3.896863 31 32 33 34 35 31 C 0.000000 32 H 6.483798 0.000000 33 H 3.057938 4.158293 0.000000 34 H 4.434142 4.814210 4.817170 0.000000 35 H 2.805511 7.113581 4.799607 3.531281 0.000000 36 H 7.828626 8.693790 8.580108 5.281680 5.211937 37 H 9.094976 8.248737 9.230203 5.663460 6.806653 38 H 10.988962 8.918496 10.804290 7.026482 8.930654 39 H 9.408627 7.054896 9.294750 4.979217 8.067518 40 H 7.100097 6.208667 7.413994 2.735984 5.613528 41 H 3.363482 5.185946 4.004923 3.177962 4.516085 42 H 3.384168 7.960913 4.658129 6.930668 6.036765 43 H 2.129970 8.021196 4.066393 6.552400 4.538881 44 H 2.769759 5.161898 2.730933 3.613363 2.596979 45 H 4.082216 4.579260 3.808938 2.518512 3.043953 46 H 4.256817 7.273183 6.134745 2.689303 3.057127 47 H 4.447974 8.510580 6.798278 3.945998 2.526006 48 H 3.098719 7.810764 5.670004 3.789059 2.475720 36 37 38 39 40 36 H 0.000000 37 H 2.316700 0.000000 38 H 4.714144 2.460127 0.000000 39 H 6.282468 4.948535 4.291513 0.000000 40 H 4.739795 4.288336 4.949263 2.474874 0.000000 41 H 8.239599 8.838625 10.122333 7.367755 5.472318 42 H 11.080160 12.219830 13.899452 11.591113 9.509564 43 H 9.681033 11.097976 13.068773 11.517079 9.215092 44 H 6.043381 7.053108 8.983048 8.205519 6.031865 45 H 4.831276 5.465864 7.258963 6.560738 4.499802 46 H 5.805988 6.889740 8.470732 6.395712 4.056900 47 H 5.370536 6.979006 8.883838 7.560703 5.167548 48 H 6.700174 8.116073 9.932191 8.098434 5.710702 41 42 43 44 45 41 H 0.000000 42 H 4.279975 0.000000 43 H 4.949131 2.532346 0.000000 44 H 4.441516 5.919423 4.469397 0.000000 45 H 4.560422 7.160336 6.041325 1.774010 0.000000 46 H 3.499713 6.436874 6.087501 4.752803 4.375516 47 H 4.900829 6.914182 6.022125 4.939749 4.826474 48 H 3.547627 5.178709 4.598513 4.434778 4.737057 46 47 48 46 H 0.000000 47 H 1.776631 0.000000 48 H 1.771033 1.771515 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2337999 0.0735406 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1312727298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0901661306 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000485 -0.000203 0.000348 Rot= 1.000000 0.000011 -0.000004 0.000013 Ang= 0.00 deg. B after Tr= 0.000060 -0.000037 0.000046 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.75D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002388 0.000000856 -0.000000215 2 9 0.000007915 -0.000001230 -0.000006961 3 9 0.000002464 -0.000000763 -0.000001456 4 8 -0.000007906 0.000002142 0.000000719 5 7 0.000012436 0.000007915 -0.000002478 6 7 -0.000010868 -0.000001106 -0.000006776 7 7 -0.000001948 0.000001441 -0.000001402 8 7 0.000010420 -0.000006910 0.000006437 9 7 0.000004275 -0.000002934 0.000004613 10 6 -0.000002846 0.000004484 0.000001313 11 6 -0.000003718 -0.000011515 0.000001067 12 6 0.000000654 0.000003066 0.000002704 13 6 0.000005912 -0.000002025 0.000000783 14 6 -0.000002266 -0.000001670 -0.000008315 15 6 0.000005504 0.000001847 0.000002160 16 6 -0.000003689 0.000001522 -0.000006790 17 6 -0.000000537 0.000002152 -0.000001269 18 6 0.000003707 0.000004309 -0.000003855 19 6 0.000002671 -0.000003396 0.000001417 20 6 0.000003857 -0.000004155 -0.000000580 21 6 0.000002513 -0.000009064 0.000010376 22 6 -0.000002175 0.000004513 -0.000005181 23 6 -0.000009630 0.000008633 -0.000007815 24 6 -0.000004434 0.000001386 0.000001526 25 6 0.000004404 0.000004278 0.000001515 26 6 0.000000178 -0.000000027 -0.000003993 27 6 0.000000998 -0.000001318 0.000002577 28 6 0.000000287 -0.000000488 0.000004033 29 6 -0.000001195 0.000000400 -0.000000252 30 6 -0.000000524 -0.000000943 0.000005621 31 6 -0.000009775 0.000004264 0.000002591 32 1 0.000004154 -0.000000104 0.000001158 33 1 0.000004380 0.000000742 0.000006338 34 1 0.000000975 0.000000396 -0.000002950 35 1 -0.000001672 -0.000001246 0.000001299 36 1 -0.000003065 -0.000003339 0.000002616 37 1 -0.000001759 0.000002217 0.000000308 38 1 -0.000001151 -0.000000210 0.000000343 39 1 0.000000469 -0.000001226 -0.000000895 40 1 -0.000001119 -0.000001311 -0.000003045 41 1 -0.000000780 0.000001211 0.000000256 42 1 0.000000721 0.000001246 -0.000001195 43 1 0.000000328 -0.000000808 -0.000000201 44 1 -0.000002081 -0.000002229 0.000000616 45 1 -0.000000988 -0.000000613 0.000001082 46 1 -0.000001193 0.000000127 -0.000001228 47 1 -0.000002147 -0.000001504 0.000000299 48 1 0.000000632 0.000000986 0.000003088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012436 RMS 0.000003978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012349 RMS 0.000002415 Search for a local minimum. Step number 165 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 DE= 3.46D-09 DEPred=-1.13D-10 R=-3.07D+01 Trust test=-3.07D+01 RLast= 5.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00000 0.00240 0.00259 0.00302 0.00414 Eigenvalues --- 0.00679 0.00725 0.00897 0.01057 0.01440 Eigenvalues --- 0.01531 0.01595 0.01720 0.01803 0.01858 Eigenvalues --- 0.01925 0.02035 0.02090 0.02093 0.02152 Eigenvalues --- 0.02182 0.02195 0.02211 0.02227 0.02259 Eigenvalues --- 0.02325 0.02477 0.02518 0.02608 0.02694 Eigenvalues --- 0.02880 0.03294 0.03857 0.04008 0.04417 Eigenvalues --- 0.04718 0.04856 0.05086 0.05282 0.05349 Eigenvalues --- 0.05546 0.05609 0.05877 0.06604 0.07275 Eigenvalues --- 0.07851 0.07918 0.08530 0.09136 0.11295 Eigenvalues --- 0.12072 0.12832 0.13817 0.14125 0.14599 Eigenvalues --- 0.14813 0.14984 0.15023 0.15586 0.15695 Eigenvalues --- 0.15809 0.15895 0.16053 0.16193 0.17154 Eigenvalues --- 0.17607 0.18047 0.18800 0.19440 0.20052 Eigenvalues --- 0.20723 0.21100 0.21561 0.22089 0.22269 Eigenvalues --- 0.22340 0.22637 0.22960 0.23398 0.23431 Eigenvalues --- 0.23902 0.24459 0.25118 0.25469 0.26082 Eigenvalues --- 0.27138 0.27681 0.28264 0.29957 0.30498 Eigenvalues --- 0.31391 0.32698 0.32892 0.33228 0.33614 Eigenvalues --- 0.34097 0.34508 0.34751 0.35038 0.35431 Eigenvalues --- 0.35516 0.35582 0.35702 0.35814 0.35867 Eigenvalues --- 0.36013 0.36341 0.36536 0.36712 0.37038 Eigenvalues --- 0.37607 0.38019 0.38622 0.39432 0.40724 Eigenvalues --- 0.41601 0.42107 0.42566 0.42888 0.43392 Eigenvalues --- 0.44933 0.45890 0.46657 0.47001 0.47312 Eigenvalues --- 0.48000 0.48740 0.49178 0.49727 0.50449 Eigenvalues --- 0.51714 0.52660 0.53679 0.55214 0.56526 Eigenvalues --- 0.58782 0.62749 1.26667 Eigenvalue 1 is 9.98D-07 Eigenvector: D36 D38 D30 D37 D55 1 -0.20456 -0.18561 -0.18359 -0.18131 -0.17899 D33 D12 D32 D61 D31 1 -0.17537 0.16621 -0.16464 -0.16274 -0.16034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-4.50634540D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.97027. Iteration 1 RMS(Cart)= 0.00058674 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 -0.00003 -0.00003 3.28308 R2 3.25236 0.00000 -0.00000 -0.00002 -0.00002 3.25234 R3 2.56802 -0.00001 -0.00003 -0.00004 -0.00007 2.56796 R4 2.53436 0.00000 0.00001 -0.00000 0.00000 2.53436 R5 2.65097 -0.00001 -0.00002 0.00003 0.00001 2.65098 R6 1.84005 -0.00000 -0.00001 0.00005 0.00005 1.84010 R7 2.55416 -0.00001 -0.00002 0.00008 0.00006 2.55423 R8 2.54573 -0.00001 -0.00002 -0.00004 -0.00006 2.54567 R9 2.72665 0.00000 0.00001 0.00004 0.00005 2.72670 R10 2.48936 0.00000 0.00001 0.00005 0.00005 2.48941 R11 2.56827 -0.00000 0.00000 -0.00003 -0.00003 2.56824 R12 2.48546 -0.00000 -0.00000 -0.00001 -0.00001 2.48545 R13 2.45418 0.00001 0.00002 -0.00002 -0.00000 2.45418 R14 2.60921 -0.00000 -0.00000 0.00005 0.00004 2.60926 R15 2.18567 0.00001 0.00000 0.00002 0.00002 2.18569 R16 2.04180 0.00000 0.00001 0.00000 0.00001 2.04181 R17 2.04207 -0.00001 -0.00002 -0.00004 -0.00006 2.04202 R18 2.93058 0.00000 0.00001 0.00000 0.00001 2.93059 R19 2.06057 -0.00000 0.00000 -0.00006 -0.00006 2.06051 R20 2.05880 0.00000 0.00000 -0.00003 -0.00002 2.05878 R21 2.95057 -0.00000 0.00000 -0.00003 -0.00002 2.95055 R22 2.87829 -0.00000 -0.00000 -0.00001 -0.00001 2.87827 R23 2.89799 -0.00000 -0.00002 0.00001 -0.00001 2.89798 R24 2.84359 0.00000 0.00000 -0.00008 -0.00008 2.84351 R25 2.06385 0.00000 0.00000 -0.00004 -0.00004 2.06381 R26 2.06136 -0.00000 -0.00001 0.00000 -0.00000 2.06136 R27 2.06390 0.00000 0.00001 0.00001 0.00002 2.06393 R28 2.06259 -0.00000 -0.00001 -0.00001 -0.00002 2.06257 R29 2.57709 0.00000 0.00001 -0.00003 -0.00002 2.57708 R30 2.03925 0.00000 0.00001 0.00001 0.00002 2.03927 R31 2.78285 0.00000 0.00001 0.00001 0.00002 2.78287 R32 2.71117 0.00001 0.00003 -0.00005 -0.00002 2.71115 R33 2.64193 0.00001 0.00001 0.00000 0.00002 2.64195 R34 2.64077 -0.00000 -0.00001 -0.00002 -0.00002 2.64075 R35 2.61443 -0.00001 -0.00002 -0.00003 -0.00005 2.61438 R36 2.04902 0.00000 0.00001 0.00001 0.00002 2.04904 R37 2.64087 -0.00000 -0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 0.00000 0.00000 -0.00001 -0.00001 2.04820 R39 2.63930 -0.00000 -0.00001 -0.00002 -0.00003 2.63927 R40 2.61617 -0.00000 -0.00000 -0.00001 -0.00001 2.61616 R41 2.04823 0.00000 0.00000 -0.00000 0.00000 2.04823 R42 2.04644 0.00000 0.00001 0.00002 0.00003 2.04647 R43 2.62958 -0.00000 -0.00000 0.00001 0.00001 2.62959 R44 2.63054 0.00000 0.00000 -0.00003 -0.00003 2.63051 R45 2.61578 -0.00000 -0.00000 0.00001 0.00001 2.61579 R46 2.04318 -0.00000 -0.00001 0.00003 0.00002 2.04320 R47 2.61484 0.00000 0.00000 -0.00003 -0.00002 2.61481 R48 2.62515 0.00000 0.00000 -0.00005 -0.00004 2.62511 R49 2.04654 0.00000 0.00000 -0.00001 -0.00001 2.04653 R50 2.61111 -0.00000 -0.00001 -0.00005 -0.00005 2.61106 R51 2.04715 -0.00000 -0.00000 -0.00002 -0.00002 2.04713 A1 1.55983 0.00000 0.00000 -0.00001 -0.00001 1.55982 A2 1.87127 0.00000 0.00002 0.00002 0.00004 1.87131 A3 1.91138 0.00000 0.00000 0.00001 0.00001 1.91139 A4 2.10251 -0.00000 -0.00003 0.00005 0.00002 2.10253 A5 2.26613 0.00000 0.00002 -0.00004 -0.00002 2.26611 A6 1.78736 0.00000 0.00000 -0.00004 -0.00003 1.78732 A7 1.78767 -0.00000 -0.00000 0.00002 0.00002 1.78769 A8 1.96261 -0.00000 -0.00001 -0.00004 -0.00005 1.96256 A9 2.00996 -0.00000 -0.00001 0.00000 -0.00001 2.00995 A10 2.12364 0.00000 0.00001 -0.00001 0.00000 2.12364 A11 2.14956 0.00000 -0.00000 0.00001 0.00001 2.14957 A12 1.92835 0.00000 0.00001 0.00001 0.00001 1.92836 A13 2.14301 0.00000 0.00002 -0.00003 -0.00001 2.14300 A14 2.21183 -0.00000 -0.00002 0.00002 -0.00000 2.21183 A15 1.95293 -0.00000 -0.00001 -0.00008 -0.00010 1.95283 A16 1.91089 0.00000 0.00003 0.00001 0.00005 1.91094 A17 1.85399 0.00000 -0.00000 -0.00001 -0.00002 1.85397 A18 1.92480 -0.00000 -0.00001 0.00004 0.00004 1.92483 A19 1.91805 0.00000 -0.00000 0.00003 0.00003 1.91808 A20 1.90136 -0.00000 -0.00001 0.00001 0.00000 1.90137 A21 1.91807 0.00000 0.00000 -0.00001 -0.00001 1.91806 A22 1.92544 -0.00000 -0.00002 -0.00005 -0.00007 1.92537 A23 1.86602 -0.00000 -0.00000 0.00009 0.00009 1.86611 A24 1.91939 0.00000 0.00002 0.00003 0.00005 1.91944 A25 1.90638 -0.00000 -0.00000 -0.00012 -0.00012 1.90625 A26 1.92781 0.00000 0.00001 0.00005 0.00006 1.92787 A27 1.93838 0.00000 -0.00000 0.00000 0.00000 1.93838 A28 1.92831 -0.00000 -0.00002 -0.00001 -0.00003 1.92828 A29 1.88520 0.00000 0.00003 -0.00000 0.00003 1.88523 A30 1.91050 0.00000 0.00000 0.00009 0.00009 1.91059 A31 1.90814 -0.00000 0.00001 -0.00005 -0.00005 1.90810 A32 1.89249 -0.00000 -0.00001 -0.00003 -0.00004 1.89245 A33 1.91396 0.00000 0.00002 0.00008 0.00009 1.91406 A34 1.93145 -0.00000 -0.00000 -0.00001 -0.00001 1.93144 A35 1.93002 -0.00000 -0.00002 -0.00007 -0.00009 1.92993 A36 1.90149 -0.00000 0.00000 0.00002 0.00003 1.90152 A37 1.89358 0.00000 -0.00000 -0.00002 -0.00002 1.89356 A38 1.89262 0.00000 0.00000 -0.00000 -0.00000 1.89262 A39 1.98376 0.00000 0.00000 0.00004 0.00004 1.98381 A40 2.13782 -0.00000 -0.00002 0.00003 0.00001 2.13783 A41 2.16147 0.00000 0.00002 -0.00008 -0.00006 2.16141 A42 1.92862 0.00000 -0.00000 0.00001 0.00001 1.92863 A43 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11513 A44 2.23918 -0.00000 -0.00000 -0.00001 -0.00001 2.23917 A45 1.98987 0.00000 0.00001 -0.00000 0.00001 1.98987 A46 2.08301 0.00000 0.00001 0.00006 0.00007 2.08308 A47 2.21024 -0.00000 -0.00001 -0.00006 -0.00007 2.21017 A48 2.11537 0.00000 0.00000 -0.00005 -0.00005 2.11532 A49 2.09194 -0.00000 -0.00001 0.00006 0.00005 2.09199 A50 2.07587 0.00000 0.00001 -0.00001 0.00001 2.07588 A51 2.10805 -0.00000 -0.00001 0.00002 0.00001 2.10806 A52 2.09623 0.00000 -0.00001 -0.00000 -0.00001 2.09622 A53 2.07872 0.00000 0.00001 -0.00001 0.00000 2.07873 A54 2.09142 -0.00000 -0.00000 -0.00002 -0.00002 2.09140 A55 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A56 2.08959 0.00000 0.00001 0.00002 0.00002 2.08961 A57 2.09402 0.00000 0.00000 -0.00000 -0.00000 2.09401 A58 2.09752 -0.00000 -0.00001 -0.00000 -0.00001 2.09750 A59 2.09165 0.00000 0.00001 0.00001 0.00002 2.09166 A60 2.09290 0.00000 0.00000 0.00001 0.00001 2.09291 A61 2.08973 0.00000 0.00000 -0.00001 -0.00001 2.08972 A62 2.10055 -0.00000 -0.00000 0.00000 -0.00000 2.10055 A63 2.10642 -0.00000 -0.00001 -0.00001 -0.00002 2.10639 A64 2.08100 0.00000 -0.00000 -0.00000 -0.00001 2.08099 A65 2.09576 0.00000 0.00002 0.00001 0.00003 2.09579 A66 2.10510 -0.00001 -0.00002 0.00003 0.00001 2.10512 A67 2.13234 0.00001 0.00001 -0.00004 -0.00003 2.13230 A68 2.04529 0.00000 0.00001 0.00000 0.00002 2.04530 A69 2.09118 -0.00000 -0.00000 -0.00002 -0.00003 2.09116 A70 2.09001 -0.00000 -0.00000 0.00004 0.00004 2.09005 A71 2.10193 0.00000 0.00001 -0.00002 -0.00001 2.10192 A72 2.07173 0.00000 0.00000 -0.00002 -0.00002 2.07172 A73 2.07410 0.00000 0.00000 0.00002 0.00002 2.07413 A74 2.13735 -0.00000 -0.00000 -0.00000 -0.00001 2.13734 A75 2.06441 0.00000 0.00000 0.00001 0.00001 2.06442 A76 2.09257 0.00000 -0.00000 -0.00004 -0.00004 2.09253 A77 2.12621 -0.00000 -0.00000 0.00003 0.00003 2.12624 A78 2.07804 0.00000 0.00001 0.00001 0.00002 2.07806 A79 2.12719 -0.00000 -0.00001 0.00001 0.00000 2.12720 A80 2.07795 -0.00000 -0.00000 -0.00002 -0.00002 2.07793 A81 2.07979 0.00000 0.00001 -0.00005 -0.00004 2.07975 A82 2.05326 -0.00000 0.00001 0.00005 0.00005 2.05331 A83 2.15010 -0.00000 -0.00001 0.00000 -0.00001 2.15010 A84 3.13951 -0.00000 0.00001 -0.00000 0.00001 3.13951 A85 3.14451 0.00000 0.00001 0.00020 0.00022 3.14473 D1 -0.00088 -0.00000 -0.00001 0.00012 0.00011 -0.00077 D2 3.12329 0.00000 0.00004 0.00019 0.00023 3.12352 D3 0.00785 0.00000 0.00002 -0.00010 -0.00008 0.00777 D4 -3.11165 0.00000 0.00008 -0.00001 0.00007 -3.11158 D5 1.15828 0.00000 0.00001 0.00007 0.00007 1.15835 D6 -0.96100 0.00000 0.00000 0.00006 0.00006 -0.96093 D7 -3.05786 -0.00000 0.00000 -0.00003 -0.00003 -3.05789 D8 0.00895 0.00000 0.00002 0.00016 0.00018 0.00913 D9 3.07333 0.00000 0.00002 0.00028 0.00031 3.07364 D10 -0.01109 -0.00000 -0.00002 -0.00017 -0.00019 -0.01129 D11 3.13149 0.00000 0.00007 -0.00003 0.00004 3.13152 D12 -3.06599 -0.00000 -0.00002 -0.00031 -0.00033 -3.06632 D13 0.07659 0.00000 0.00007 -0.00017 -0.00010 0.07649 D14 -1.59042 -0.00000 -0.00008 0.00005 -0.00004 -1.59046 D15 2.55330 0.00000 -0.00009 0.00004 -0.00005 2.55325 D16 0.50276 -0.00000 -0.00009 0.00002 -0.00007 0.50269 D17 1.45634 -0.00000 -0.00008 0.00020 0.00012 1.45646 D18 -0.68312 0.00000 -0.00008 0.00019 0.00010 -0.68302 D19 -2.73367 -0.00000 -0.00009 0.00018 0.00009 -2.73358 D20 -0.00428 -0.00000 -0.00002 -0.00010 -0.00012 -0.00440 D21 3.13070 0.00000 0.00003 0.00002 0.00005 3.13076 D22 -0.00208 0.00000 0.00001 0.00001 0.00001 -0.00207 D23 -3.13695 -0.00000 -0.00004 -0.00013 -0.00016 -3.13711 D24 0.00780 0.00000 0.00000 0.00010 0.00011 0.00790 D25 -3.13483 -0.00000 -0.00008 -0.00005 -0.00013 -3.13497 D26 -0.00635 -0.00000 0.00000 -0.00011 -0.00011 -0.00646 D27 -3.13025 -0.00000 -0.00005 -0.00018 -0.00023 -3.13048 D28 0.01276 0.00000 0.00001 0.00003 0.00004 0.01281 D29 -3.13985 -0.00000 -0.00003 0.00006 0.00004 -3.13982 D30 0.88835 -0.00000 -0.00004 0.00032 0.00028 0.88863 D31 3.01125 -0.00000 -0.00006 0.00027 0.00021 3.01147 D32 -1.15362 0.00000 -0.00004 0.00028 0.00024 -1.15338 D33 3.01987 0.00000 -0.00001 0.00031 0.00029 3.02017 D34 -1.14041 -0.00000 -0.00003 0.00026 0.00023 -1.14018 D35 0.97790 0.00000 -0.00001 0.00027 0.00026 0.97816 D36 -1.16689 -0.00000 -0.00003 0.00037 0.00034 -1.16655 D37 0.95601 -0.00000 -0.00004 0.00032 0.00028 0.95629 D38 3.07432 0.00000 -0.00002 0.00033 0.00031 3.07463 D39 -1.01747 0.00000 0.00004 0.00006 0.00009 -1.01737 D40 1.10607 0.00000 0.00003 0.00016 0.00019 1.10625 D41 -3.10977 0.00000 0.00001 0.00012 0.00013 -3.10964 D42 -3.13596 0.00000 0.00004 0.00008 0.00012 -3.13584 D43 -1.01243 0.00000 0.00003 0.00018 0.00021 -1.01222 D44 1.05492 -0.00000 0.00002 0.00014 0.00016 1.05507 D45 1.04178 -0.00000 0.00003 0.00017 0.00020 1.04198 D46 -3.11787 -0.00000 0.00002 0.00028 0.00029 -3.11757 D47 -1.05052 -0.00000 0.00000 0.00023 0.00024 -1.05028 D48 -0.03142 -0.00000 -0.00004 0.00008 0.00004 -0.03138 D49 -3.13954 -0.00000 -0.00001 0.00027 0.00026 -3.13928 D50 2.04322 -0.00000 -0.00004 0.00006 0.00002 2.04324 D51 -1.06489 -0.00000 -0.00001 0.00024 0.00023 -1.06466 D52 -2.12677 0.00000 -0.00002 0.00005 0.00004 -2.12673 D53 1.04830 0.00000 0.00001 0.00024 0.00025 1.04855 D54 0.99087 -0.00000 0.00002 0.00028 0.00030 0.99117 D55 3.08905 -0.00000 0.00003 0.00035 0.00039 3.08943 D56 -1.09660 -0.00000 0.00002 0.00030 0.00032 -1.09628 D57 -1.14303 0.00000 0.00005 0.00023 0.00028 -1.14275 D58 0.95514 0.00000 0.00006 0.00030 0.00037 0.95551 D59 3.05269 0.00000 0.00005 0.00025 0.00030 3.05298 D60 3.06947 0.00000 0.00006 0.00025 0.00031 3.06977 D61 -1.11554 0.00000 0.00007 0.00032 0.00039 -1.11515 D62 0.98200 0.00000 0.00006 0.00027 0.00033 0.98233 D63 2.39229 0.00000 -0.00010 -0.00023 -0.00033 2.39196 D64 -0.76852 0.00000 -0.00004 -0.00016 -0.00020 -0.76872 D65 -1.75098 -0.00000 -0.00012 -0.00017 -0.00029 -1.75127 D66 1.37139 0.00000 -0.00006 -0.00010 -0.00016 1.37123 D67 0.32939 -0.00000 -0.00011 -0.00020 -0.00032 0.32907 D68 -2.83142 0.00000 -0.00006 -0.00013 -0.00019 -2.83161 D69 -0.01314 -0.00000 -0.00002 0.00006 0.00004 -0.01311 D70 3.14043 0.00000 0.00002 0.00002 0.00005 3.14047 D71 3.10437 -0.00000 -0.00009 -0.00004 -0.00013 3.10424 D72 -0.02525 -0.00000 -0.00004 -0.00008 -0.00012 -0.02537 D73 2.85365 0.00000 0.00005 -0.00014 -0.00009 2.85355 D74 -0.28890 0.00000 0.00004 -0.00022 -0.00017 -0.28907 D75 -0.30050 -0.00000 0.00000 -0.00011 -0.00010 -0.30060 D76 2.84014 -0.00000 -0.00000 -0.00018 -0.00018 2.83996 D77 3.12812 0.00000 -0.00000 -0.00011 -0.00011 3.12800 D78 -0.03427 -0.00000 -0.00005 0.00001 -0.00004 -0.03431 D79 -0.01253 0.00000 -0.00000 -0.00004 -0.00004 -0.01256 D80 3.10827 -0.00000 -0.00005 0.00009 0.00004 3.10831 D81 -3.13134 0.00000 0.00004 0.00007 0.00011 -3.13122 D82 0.00518 -0.00000 -0.00004 0.00010 0.00007 0.00525 D83 0.00932 0.00000 0.00004 -0.00000 0.00004 0.00936 D84 -3.13735 -0.00000 -0.00004 0.00003 -0.00001 -3.13735 D85 0.00670 -0.00000 -0.00004 0.00003 -0.00000 0.00670 D86 3.13845 0.00000 0.00000 0.00009 0.00010 3.13855 D87 -3.11430 -0.00000 0.00001 -0.00009 -0.00008 -3.11438 D88 0.01744 0.00000 0.00005 -0.00003 0.00003 0.01747 D89 3.14101 0.00000 0.00010 0.00004 0.00014 3.14115 D90 0.00247 0.00000 0.00003 0.00001 0.00004 0.00251 D91 0.00919 0.00000 0.00006 -0.00002 0.00004 0.00923 D92 -3.12935 -0.00000 -0.00001 -0.00005 -0.00006 -3.12941 D93 3.13902 -0.00000 -0.00006 -0.00007 -0.00013 3.13888 D94 -0.00102 -0.00000 -0.00004 -0.00007 -0.00011 -0.00113 D95 -0.00563 0.00000 0.00001 -0.00004 -0.00004 -0.00567 D96 3.13752 0.00000 0.00003 -0.00005 -0.00001 3.13750 D97 -0.00034 -0.00000 -0.00004 0.00004 -0.00000 -0.00034 D98 -3.13681 0.00000 0.00004 0.00001 0.00004 -3.13677 D99 3.13969 -0.00000 -0.00007 0.00004 -0.00003 3.13966 D100 0.00321 0.00000 0.00001 0.00001 0.00002 0.00323 D101 -3.11106 0.00000 0.00003 0.00026 0.00028 -3.11078 D102 0.01923 0.00000 0.00002 0.00015 0.00017 0.01940 D103 -0.00133 0.00000 0.00000 0.00008 0.00008 -0.00125 D104 3.12896 -0.00000 -0.00001 -0.00002 -0.00003 3.12893 D105 -0.02422 -0.00000 -0.00002 -0.00019 -0.00021 -0.02443 D106 3.10851 -0.00000 -0.00003 -0.00022 -0.00025 3.10825 D107 -3.13342 0.00000 0.00001 -0.00001 -0.00000 -3.13343 D108 -0.00070 0.00000 -0.00000 -0.00004 -0.00005 -0.00074 D109 -3.14079 0.00000 0.00001 -0.00012 -0.00011 -3.14090 D110 0.00246 -0.00000 0.00000 -0.00006 -0.00006 0.00240 D111 0.01218 0.00000 0.00002 -0.00001 0.00000 0.01219 D112 -3.12775 0.00000 0.00001 0.00004 0.00006 -3.12769 D113 -3.14141 -0.00000 -0.00001 0.00006 0.00005 -3.14136 D114 -0.00176 -0.00000 -0.00002 0.00002 -0.00000 -0.00176 D115 -0.00148 0.00000 -0.00000 -0.00000 -0.00000 -0.00149 D116 3.13818 -0.00000 -0.00001 -0.00004 -0.00005 3.13812 D117 -0.00055 0.00000 0.00000 0.00004 0.00004 -0.00051 D118 3.14122 0.00000 0.00001 -0.00002 -0.00001 3.14121 D119 -3.14017 0.00000 0.00001 0.00008 0.00009 -3.14008 D120 0.00160 0.00000 0.00002 0.00002 0.00004 0.00164 D121 3.13451 -0.00000 -0.00001 -0.00005 -0.00005 3.13445 D122 0.00165 -0.00000 0.00000 -0.00002 -0.00001 0.00164 D123 -0.00725 -0.00000 -0.00002 0.00001 -0.00001 -0.00726 D124 -3.14011 -0.00000 -0.00001 0.00004 0.00003 -3.14007 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002682 0.000006 NO RMS Displacement 0.000587 0.000004 NO Predicted change in Energy=-4.030341D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003591 7.876374 6.630979 2 9 0 -2.036832 10.798980 2.860524 3 9 0 2.341993 9.517816 -0.057623 4 8 0 1.068529 8.393604 4.422279 5 7 0 1.132566 11.115874 5.112149 6 7 0 2.112128 10.809620 5.991690 7 7 0 2.805808 12.410386 4.556009 8 7 0 -0.505488 7.375139 6.474878 9 7 0 3.789262 4.382373 12.018458 10 6 0 3.088148 11.612031 5.618996 11 6 0 1.571168 12.064826 4.262548 12 6 0 -0.112401 10.386511 5.120441 13 6 0 -0.073803 9.165989 4.164504 14 6 0 -1.363167 8.304545 4.347009 15 6 0 -1.347022 7.084661 3.417826 16 6 0 -1.492436 7.846103 5.774348 17 6 0 -2.215488 7.206582 8.006602 18 6 0 -0.890059 7.013033 7.750606 19 6 0 3.002823 4.831803 11.299233 20 6 0 0.112486 6.461254 8.677474 21 6 0 -0.129246 6.399989 10.053113 22 6 0 0.812209 5.865209 10.914309 23 6 0 2.024018 5.386528 10.408993 24 6 0 2.279963 5.453089 9.037616 25 6 0 1.330278 5.986503 8.183122 26 6 0 0.038773 9.657988 2.727442 27 6 0 1.154934 9.346364 1.957118 28 6 0 1.257067 9.832660 0.665169 29 6 0 0.283188 10.632240 0.093453 30 6 0 -0.835572 10.951416 0.852552 31 6 0 -0.934506 10.461942 2.140869 32 1 0 4.037564 11.628124 6.134542 33 1 0 0.961441 12.462095 3.463747 34 1 0 0.964647 8.013652 5.312789 35 1 0 -2.224780 8.930934 4.106189 36 1 0 -2.763325 6.975721 8.907220 37 1 0 -1.054760 6.791232 10.460631 38 1 0 0.620229 5.823011 11.980199 39 1 0 3.221997 5.084789 8.648102 40 1 0 1.524109 6.035317 7.118785 41 1 0 1.941901 8.734434 2.375746 42 1 0 0.407276 10.992596 -0.920244 43 1 0 -1.632768 11.573063 0.463243 44 1 0 -0.928074 11.056023 4.845941 45 1 0 -0.261125 10.049826 6.145842 46 1 0 -0.449534 6.493244 3.603948 47 1 0 -2.225786 6.458842 3.588085 48 1 0 -1.344101 7.398672 2.372512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867502 0.000000 3 F 8.718199 5.415817 0.000000 4 O 4.661335 4.227077 4.791147 0.000000 5 N 5.468912 3.900682 5.544641 2.809052 0.000000 6 N 5.931542 5.197902 6.189975 3.064193 1.351638 7 N 7.655839 5.377961 5.465134 4.378419 2.187417 8 N 2.552670 5.208768 7.441290 2.779922 4.305038 9 N 9.347504 12.608885 13.202239 9.010788 10.004758 10 C 7.217238 5.876704 6.096433 3.983624 2.080233 11 C 6.639353 4.072555 5.073984 3.708912 1.347109 12 C 4.116005 2.996797 5.795777 2.419443 1.442907 13 C 4.041072 2.867143 4.877111 1.402836 2.481009 14 C 2.844441 2.980883 5.882263 2.434490 3.836364 15 C 3.700727 3.818716 5.622083 2.925260 5.026904 16 C 1.737332 4.184044 7.177002 2.947269 4.245062 17 C 1.721066 6.278484 9.546945 5.004115 5.905073 18 C 2.542821 6.289784 8.814110 4.101195 5.280698 19 C 8.193840 11.498571 12.303398 7.982506 9.014844 20 C 3.987561 7.567849 9.519201 4.770186 5.951268 21 C 4.706652 8.644266 10.865305 6.092245 6.945852 22 C 6.078818 9.865221 11.664694 6.971724 7.831805 23 C 6.763843 10.137284 11.256940 6.767290 7.853448 24 C 6.291276 9.239574 9.962390 5.604956 6.985194 25 C 4.976261 7.926374 9.022395 4.472872 5.981673 26 C 5.260012 2.372280 3.616774 2.351922 3.001440 27 C 6.426443 3.621272 2.344715 2.644284 3.617441 28 C 7.587565 4.074694 1.341126 4.027692 4.630094 29 C 7.819012 3.614827 2.345941 4.936292 5.112988 30 C 6.895390 2.344827 3.602853 4.786539 4.695186 31 C 5.579190 1.358904 4.057115 3.673554 3.678167 32 H 7.993744 6.950177 6.758052 4.712657 3.121971 33 H 6.839713 3.481303 4.793198 4.181252 2.135140 34 H 4.183704 4.772896 5.744643 0.973737 3.113236 35 H 2.844856 2.253132 6.207832 3.351794 4.130096 36 H 2.459710 7.190802 10.625202 6.066975 6.835305 37 H 4.431897 8.648014 11.384457 6.598307 7.217561 38 H 6.779567 10.723279 12.709257 7.995691 8.686023 39 H 7.114750 9.685211 9.808965 5.783015 7.296758 40 H 4.911977 7.314751 8.018577 3.611124 5.476491 41 H 6.580362 4.508622 2.587479 2.251053 3.716743 42 H 8.852448 4.506147 2.581127 5.977840 6.077089 43 H 7.320220 2.551358 4.504893 5.751515 5.428482 44 H 4.195748 2.288514 6.091335 3.354756 2.078626 45 H 3.532757 3.808895 6.748499 2.735273 2.036505 46 H 4.195136 4.648823 5.508880 2.566233 5.113356 47 H 3.445807 4.404753 6.596446 3.910460 5.940475 48 H 4.595286 3.504301 4.897307 3.318467 5.239950 6 7 8 9 10 6 N 0.000000 7 N 2.259386 0.000000 8 N 4.345233 6.324592 0.000000 9 N 8.969070 11.004741 7.624487 0.000000 10 C 1.317339 1.359054 5.621211 9.680528 0.000000 11 C 2.204113 1.315244 5.585703 11.139756 2.084756 12 C 2.426236 3.595913 3.325265 9.942600 3.463231 13 C 3.289137 4.355634 2.954881 9.974510 4.254010 14 C 4.588905 5.855080 2.475326 10.039029 5.689606 15 C 5.697878 6.848708 3.184042 10.375676 6.709170 16 C 4.671462 6.386857 1.298698 8.881592 5.931956 17 C 5.980804 8.012464 2.301888 7.754236 7.296383 18 C 5.149852 7.279856 1.380759 6.857914 6.443654 19 C 8.043485 10.146172 6.484689 1.156616 8.845556 20 C 5.488196 7.722217 2.463433 5.385407 6.688749 21 C 6.400293 8.657803 3.727766 4.825771 7.561640 22 C 7.097124 9.340330 4.870807 3.504396 8.139177 23 C 6.995016 9.176230 5.082345 2.591291 7.926748 24 C 6.164272 8.292484 4.245072 3.508538 7.090323 25 C 5.355009 7.523258 2.866433 4.830077 6.427396 26 C 4.034894 4.309969 4.421640 11.323483 4.634443 27 C 4.397170 4.343714 5.201239 11.524385 4.720160 28 C 5.482463 4.917510 6.549712 12.845809 5.573098 29 C 6.177838 5.425847 7.207864 13.912553 6.273708 30 C 5.926194 5.394797 6.671526 13.755685 6.208944 31 C 4.922568 4.859967 5.338169 12.523654 5.440755 32 H 2.097060 2.149633 6.232419 9.337186 1.080480 33 H 3.231911 2.144154 6.090642 12.102130 3.144931 34 H 3.097589 4.826372 1.979759 8.132074 4.189434 35 H 5.088550 6.133167 3.314687 10.929872 6.140364 36 H 6.853403 8.915372 3.342700 7.703354 8.157667 37 H 6.793236 9.019060 4.065572 5.629740 7.990321 38 H 7.934373 10.163113 5.829657 3.481333 8.948088 39 H 6.407966 8.401358 4.884951 3.489195 7.197103 40 H 4.940656 6.989426 2.515751 5.645346 5.982920 41 H 4.172580 4.360333 4.963898 10.739417 4.484765 42 H 7.121435 6.144301 8.282933 14.917872 7.094536 43 H 6.720923 6.095309 7.418429 14.650168 6.990734 44 H 3.258264 3.982491 4.047336 10.873632 4.127566 45 H 2.496673 4.184004 2.705907 9.111163 3.733053 46 H 5.558284 6.820281 3.003849 9.655421 6.540458 47 H 6.597278 7.853323 3.483188 10.562373 7.675797 48 H 6.056280 6.863430 4.187271 11.335509 6.923647 11 12 13 14 15 11 C 0.000000 12 C 2.527276 0.000000 13 C 3.334486 1.550800 0.000000 14 C 4.770447 2.548960 1.561362 0.000000 15 C 5.833646 3.914767 2.551576 1.533544 0.000000 16 C 5.428521 2.964080 2.519170 1.504719 2.480753 17 C 7.208276 4.781721 4.815372 3.914665 4.671827 18 C 6.613985 4.347743 4.261645 3.671009 4.357399 19 C 10.192212 8.873380 8.896917 8.913766 9.279714 20 C 7.281438 5.301953 5.264711 4.932363 5.493878 21 C 8.277223 6.342231 6.506115 6.140808 6.780766 22 C 9.124538 7.407158 7.565714 7.335670 7.895986 23 C 9.087548 7.585044 7.594657 7.532297 7.945060 24 C 8.186497 6.738421 6.563006 6.588247 6.884699 25 C 7.237053 5.551703 5.313178 5.229123 5.575117 26 C 3.240008 2.506002 1.523117 2.533819 3.003177 27 C 3.588634 3.562956 2.532762 3.624609 3.675426 28 C 4.245275 4.693788 3.802764 4.770398 4.680801 29 C 4.592662 5.048512 4.341750 5.120681 5.127802 30 C 4.319739 4.365429 3.838889 4.415371 4.668405 31 C 3.653650 3.091827 2.552529 3.115311 3.634118 32 H 3.127009 4.448844 5.181361 6.588577 7.550985 33 H 1.080588 2.864580 3.525210 4.844499 5.852171 34 H 4.228816 2.612947 1.929978 2.536941 3.130131 35 H 4.924931 2.758543 2.164568 1.092123 2.157087 36 H 8.140012 5.744613 5.875725 4.951943 5.670205 37 H 8.551171 6.506282 6.800218 6.305681 7.054971 38 H 9.971293 8.271551 8.528907 8.267858 8.875588 39 H 8.407095 7.188245 6.900807 7.063283 7.227116 40 H 6.671978 5.060083 4.591536 4.600925 4.800169 41 H 3.845643 3.805636 2.729278 3.872228 3.824225 42 H 5.419009 6.093216 5.424261 6.172847 6.096588 43 H 4.994172 5.040726 4.682276 5.083259 5.381167 44 H 2.757579 1.090376 2.183201 2.829995 4.241078 45 H 3.311241 1.089460 2.177604 2.737938 4.172942 46 H 5.963180 4.191770 2.756621 2.160480 1.090825 47 H 6.804323 4.716047 3.505985 2.174097 1.092182 48 H 5.817561 4.242097 2.819273 2.172466 1.091464 16 17 18 19 20 16 C 0.000000 17 C 2.432026 0.000000 18 C 2.227658 1.363729 0.000000 19 C 7.734191 6.611487 5.701320 0.000000 20 C 3.594679 2.534767 1.472630 4.228803 0.000000 21 C 4.717771 3.031700 2.501239 3.717778 1.398059 22 C 5.971142 4.406926 3.771503 2.452526 2.418329 23 C 6.316241 5.201682 4.266660 1.434679 2.794128 24 C 5.532308 4.934248 3.760168 2.454269 2.417448 25 C 4.150665 3.753959 2.484095 3.720334 1.397422 26 C 3.861498 6.241844 5.752451 10.273911 6.754807 27 C 4.881659 7.248080 6.571980 10.539025 7.387404 28 C 6.132690 8.535313 7.922364 11.880217 8.767752 29 C 6.571755 8.977552 8.550272 12.907787 9.545243 30 C 5.856493 8.191970 7.943360 12.701026 9.071371 31 C 4.511770 6.829722 6.585293 11.448871 7.734914 32 H 6.709272 7.883864 6.942060 8.598529 6.969167 33 H 5.715573 7.638771 7.176174 11.125800 7.994608 34 H 2.505667 4.245144 3.222440 7.079253 3.802265 35 H 2.120363 4.264586 4.329156 9.791352 5.697260 36 H 3.491075 1.079136 2.201879 6.600498 2.930486 37 H 4.823439 2.746282 2.724071 4.583294 2.156617 38 H 6.860673 5.073956 4.646136 2.668888 3.401934 39 H 6.173265 5.871948 4.629539 2.672178 3.400673 40 H 3.766431 4.018043 2.680174 4.594690 2.145603 41 H 4.912667 7.164130 6.314454 9.797178 6.944485 42 H 7.637205 10.044968 9.628273 13.928670 10.617729 43 H 6.489820 8.735444 8.628507 13.577627 9.831077 44 H 3.388810 5.144455 4.978382 9.789681 6.072505 45 H 2.551575 3.919949 3.491839 8.027363 4.407561 46 H 2.761975 4.796958 4.202263 8.596311 5.104660 47 H 2.691104 4.481352 4.406572 9.457664 5.600839 48 H 3.434339 5.704313 5.410986 10.255287 6.538573 21 22 23 24 25 21 C 0.000000 22 C 1.383469 0.000000 23 C 2.406304 1.397484 0.000000 24 C 2.780673 2.417876 1.396644 0.000000 25 C 2.407913 2.782534 2.407436 1.384411 0.000000 26 C 8.019242 9.055836 9.010704 7.907110 6.701658 27 C 8.710647 9.615985 9.373889 8.158230 7.076901 28 C 10.091510 10.999247 10.737710 9.503937 8.444992 29 C 10.829444 11.836189 11.702920 10.526573 9.387332 30 C 10.289057 11.394018 11.422381 10.340862 9.114742 31 C 8.930370 10.057545 10.142710 9.109694 7.852873 32 H 7.749251 8.152318 7.828335 7.046138 6.584373 33 H 9.019892 9.952489 9.971417 9.051666 8.021335 34 H 5.125541 6.001339 5.830552 4.707533 3.532963 35 H 6.794324 8.060550 8.386920 7.530410 6.158692 36 H 2.929661 4.248069 5.263033 5.269741 4.273225 37 H 1.084305 2.132818 3.384484 3.864709 3.394560 38 H 2.146690 1.083863 2.151704 3.398582 3.866354 39 H 3.864535 3.398798 2.151032 1.083879 2.146601 40 H 3.387749 3.865455 3.390620 2.142945 1.082943 41 H 8.287414 9.078310 8.703348 7.433842 6.453744 42 H 11.907748 12.903904 12.743370 11.547817 10.429965 43 H 10.999403 12.156574 12.270421 11.237589 9.979269 44 H 7.030748 8.173019 8.473817 7.697695 6.475875 45 H 5.348408 6.434388 6.718831 5.995788 4.815980 46 H 6.457786 7.444985 7.324747 6.169021 4.938962 47 H 6.796730 7.953325 8.107742 7.142178 5.829499 48 H 7.839954 8.942231 8.943041 7.832161 6.550550 26 27 28 29 30 26 C 0.000000 27 C 1.391518 0.000000 28 C 2.401608 1.384214 0.000000 29 C 2.819007 2.426245 1.383700 0.000000 30 C 2.439805 2.785386 2.380308 1.389147 0.000000 31 C 1.392007 2.375718 2.716004 2.388240 1.381714 32 H 5.610713 5.564787 6.392879 7.182053 7.218366 33 H 3.042446 3.466287 3.851410 3.894519 3.511374 34 H 3.200797 3.615641 4.999467 5.879018 5.636041 35 H 2.748313 4.026606 4.977649 5.028558 4.074113 36 H 7.296298 8.323257 9.605053 10.016678 9.186950 37 H 8.319635 9.149928 10.514082 11.136509 10.472362 38 H 10.032878 10.637766 12.021346 12.827198 12.338736 39 H 8.130269 8.197746 9.493706 10.610976 10.566540 40 H 5.883355 6.143462 7.492683 8.486865 8.306733 41 H 2.144419 1.081214 2.145035 3.400273 3.866457 42 H 3.901614 3.398277 2.140358 1.082977 2.165451 43 H 3.404139 3.867962 3.379485 2.166283 1.083295 44 H 2.716125 3.950589 4.873429 4.922691 3.995829 45 H 3.453829 4.477219 5.691208 6.104661 5.400164 46 H 3.319986 3.664241 4.764516 5.476471 5.253047 47 H 4.012912 4.735726 5.661832 5.993717 5.440501 48 H 2.672606 3.195502 3.950366 4.277632 3.897546 31 32 33 34 35 31 C 0.000000 32 H 6.483123 0.000000 33 H 3.056997 4.158267 0.000000 34 H 4.434183 4.814822 4.817428 0.000000 35 H 2.805579 7.113790 4.799358 3.531251 0.000000 36 H 7.828270 8.693946 8.579369 5.281572 5.211792 37 H 9.094340 8.248778 9.229309 5.663267 6.806336 38 H 10.988598 8.919037 10.803879 7.026513 8.930470 39 H 9.409270 7.056797 9.295821 4.979777 8.067786 40 H 7.100665 6.210128 7.414808 2.736500 5.613778 41 H 3.363505 5.185922 4.005059 3.178171 4.516002 42 H 3.384138 7.959453 4.656813 6.930763 6.036821 43 H 2.129927 8.019933 4.064889 6.552409 4.538984 44 H 2.769546 5.161914 2.730891 3.613359 2.597053 45 H 4.082045 4.579288 3.808850 2.518432 3.044346 46 H 4.257506 7.273579 6.134956 2.689179 3.057135 47 H 4.448218 8.510903 6.798008 3.945998 2.525801 48 H 3.099201 7.810471 5.669618 3.788634 2.475693 36 37 38 39 40 36 H 0.000000 37 H 2.316532 0.000000 38 H 4.713850 2.460106 0.000000 39 H 6.282264 4.948520 4.291508 0.000000 40 H 4.739720 4.288345 4.949285 2.474901 0.000000 41 H 8.239682 8.838630 10.122683 7.368921 5.473226 42 H 11.080029 12.219384 13.899331 11.592156 9.510412 43 H 9.680622 11.097197 13.068258 11.517741 9.215679 44 H 6.042433 7.051897 8.982166 8.205800 6.032124 45 H 4.830770 5.464952 7.258269 6.560872 4.499996 46 H 5.806126 6.889789 8.470843 6.395887 4.056975 47 H 5.371155 6.979519 8.884349 7.561093 5.167875 48 H 6.700410 8.116057 9.932218 8.098539 5.710734 41 42 43 44 45 41 H 0.000000 42 H 4.279944 0.000000 43 H 4.949115 2.532343 0.000000 44 H 4.441665 5.919128 4.469000 0.000000 45 H 4.560395 7.159969 6.040992 1.773978 0.000000 46 H 3.500054 6.437904 6.088401 4.752946 4.375614 47 H 4.900785 6.914693 6.022587 4.939669 4.826716 48 H 3.547123 5.179368 4.599366 4.434765 4.737032 46 47 48 46 H 0.000000 47 H 1.776655 0.000000 48 H 1.771012 1.771515 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338393 0.0735362 0.0655805 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1581725765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.1170644417 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000296 -0.000103 0.000211 Rot= 1.000000 0.000007 0.000000 0.000009 Ang= 0.00 deg. B after Tr= 0.000189 0.000100 -0.000137 Rot= 1.000000 -0.000004 0.000004 -0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827034 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002662 0.000008874 0.000001818 2 9 -0.000020140 0.000008421 -0.000002197 3 9 -0.000002247 -0.000000625 -0.000003605 4 8 -0.000001597 0.000001911 0.000001157 5 7 0.000013100 -0.000023648 0.000019040 6 7 -0.000018842 0.000038395 -0.000012912 7 7 0.000013492 0.000004263 -0.000012753 8 7 0.000004928 -0.000009223 0.000041200 9 7 -0.000011632 0.000014260 -0.000011499 10 6 -0.000014339 -0.000030366 0.000000945 11 6 -0.000001573 0.000016305 0.000024272 12 6 0.000041862 -0.000016980 0.000004706 13 6 0.000000955 -0.000005767 0.000016341 14 6 -0.000003773 0.000001036 -0.000023041 15 6 -0.000003142 -0.000000336 0.000004205 16 6 0.000002148 -0.000010029 -0.000009026 17 6 -0.000014408 -0.000008811 0.000006840 18 6 0.000018726 0.000001756 -0.000009483 19 6 0.000023666 -0.000026393 0.000023108 20 6 -0.000010118 0.000000078 0.000000011 21 6 -0.000015716 -0.000001288 -0.000001530 22 6 0.000003900 -0.000004467 0.000000169 23 6 -0.000007175 0.000010080 -0.000001223 24 6 0.000006438 -0.000000703 -0.000004716 25 6 -0.000000057 0.000008746 -0.000015209 26 6 0.000021917 -0.000020360 -0.000000440 27 6 0.000002946 0.000000847 0.000005009 28 6 0.000011229 -0.000011567 0.000015618 29 6 0.000014289 0.000000185 -0.000016733 30 6 -0.000016192 0.000013830 -0.000004247 31 6 0.000002717 -0.000013809 0.000010343 32 1 -0.000002151 0.000001560 0.000001464 33 1 -0.000005332 0.000007649 -0.000012416 34 1 -0.000001916 0.000013236 -0.000024276 35 1 -0.000010490 0.000010808 -0.000005919 36 1 0.000000876 0.000000178 -0.000002981 37 1 0.000004620 0.000002255 -0.000001771 38 1 0.000001398 0.000001420 0.000003428 39 1 -0.000000324 -0.000001503 -0.000000737 40 1 -0.000000945 -0.000001419 0.000005875 41 1 -0.000007763 0.000005721 0.000000788 42 1 -0.000002954 0.000002608 -0.000004976 43 1 -0.000004474 0.000003205 -0.000004439 44 1 -0.000010235 0.000012494 -0.000004159 45 1 -0.000002652 -0.000005146 0.000007001 46 1 -0.000001266 0.000003352 0.000003187 47 1 0.000005305 0.000000663 0.000000400 48 1 -0.000000398 -0.000001698 -0.000006637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041862 RMS 0.000011676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034252 RMS 0.000008356 Search for a local minimum. Step number 166 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 DE= 3.79D-08 DEPred=-4.03D-09 R=-9.40D+00 Trust test=-9.40D+00 RLast= 1.97D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00205 0.00260 0.00294 0.00411 Eigenvalues --- 0.00583 0.00740 0.00946 0.01144 0.01513 Eigenvalues --- 0.01537 0.01591 0.01633 0.01776 0.01828 Eigenvalues --- 0.01996 0.02031 0.02057 0.02100 0.02163 Eigenvalues --- 0.02178 0.02197 0.02205 0.02228 0.02249 Eigenvalues --- 0.02303 0.02391 0.02484 0.02562 0.02679 Eigenvalues --- 0.02755 0.03147 0.03827 0.04156 0.04493 Eigenvalues --- 0.04717 0.04913 0.05254 0.05346 0.05463 Eigenvalues --- 0.05543 0.05632 0.05972 0.06301 0.07142 Eigenvalues --- 0.07849 0.08078 0.08490 0.08980 0.11443 Eigenvalues --- 0.12057 0.13500 0.13823 0.14323 0.14730 Eigenvalues --- 0.14768 0.14979 0.15266 0.15598 0.15671 Eigenvalues --- 0.15825 0.15886 0.16057 0.16321 0.16998 Eigenvalues --- 0.17819 0.18413 0.19013 0.19784 0.20241 Eigenvalues --- 0.20824 0.21057 0.21408 0.21982 0.22254 Eigenvalues --- 0.22318 0.22697 0.22918 0.23388 0.23497 Eigenvalues --- 0.23956 0.24684 0.25124 0.25848 0.26083 Eigenvalues --- 0.27199 0.28136 0.28279 0.29962 0.30703 Eigenvalues --- 0.31395 0.32706 0.33228 0.33565 0.33800 Eigenvalues --- 0.34443 0.34676 0.34729 0.35231 0.35470 Eigenvalues --- 0.35482 0.35582 0.35670 0.35810 0.35998 Eigenvalues --- 0.36212 0.36521 0.36598 0.36886 0.37569 Eigenvalues --- 0.37726 0.37943 0.38600 0.39442 0.41012 Eigenvalues --- 0.41549 0.42370 0.42559 0.42992 0.43833 Eigenvalues --- 0.45155 0.46026 0.46724 0.46834 0.47205 Eigenvalues --- 0.48152 0.48401 0.49039 0.49744 0.50767 Eigenvalues --- 0.51737 0.53212 0.53589 0.55273 0.56595 Eigenvalues --- 0.59182 0.62964 1.26890 Eigenvalue 1 is 4.01D-06 Eigenvector: D73 D34 D37 D74 D31 1 -0.24606 -0.23226 -0.22650 -0.22153 -0.21078 D35 D38 D33 D36 D32 1 -0.20989 -0.20413 -0.19818 -0.19242 -0.18841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.00081750D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.07283 -0.41227 1.48510 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00058940 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28308 0.00001 0.00004 -0.00000 0.00003 3.28312 R2 3.25234 0.00001 0.00002 -0.00000 0.00002 3.25236 R3 2.56796 0.00002 0.00003 0.00001 0.00004 2.56799 R4 2.53436 0.00000 0.00000 -0.00000 0.00000 2.53436 R5 2.65098 -0.00002 -0.00004 0.00001 -0.00003 2.65095 R6 1.84010 -0.00003 -0.00006 0.00001 -0.00005 1.84004 R7 2.55423 -0.00003 -0.00010 0.00001 -0.00008 2.55414 R8 2.54567 0.00001 0.00003 0.00001 0.00003 2.54570 R9 2.72670 -0.00001 -0.00004 0.00000 -0.00004 2.72666 R10 2.48941 -0.00002 -0.00005 0.00000 -0.00005 2.48936 R11 2.56824 0.00001 0.00003 -0.00000 0.00002 2.56827 R12 2.48545 0.00000 0.00001 0.00000 0.00001 2.48546 R13 2.45418 0.00002 0.00004 -0.00001 0.00002 2.45421 R14 2.60926 -0.00002 -0.00005 0.00000 -0.00005 2.60921 R15 2.18569 -0.00002 -0.00002 0.00000 -0.00002 2.18567 R16 2.04181 -0.00000 0.00000 -0.00001 -0.00000 2.04181 R17 2.04202 0.00001 0.00003 0.00001 0.00004 2.04206 R18 2.93059 0.00001 0.00000 -0.00000 0.00000 2.93059 R19 2.06051 0.00002 0.00007 -0.00001 0.00006 2.06057 R20 2.05878 0.00001 0.00003 -0.00001 0.00002 2.05881 R21 2.95055 0.00001 0.00003 -0.00000 0.00002 2.95057 R22 2.87827 0.00000 0.00001 0.00000 0.00001 2.87829 R23 2.89798 -0.00000 -0.00002 0.00001 -0.00000 2.89797 R24 2.84351 0.00003 0.00009 -0.00000 0.00009 2.84359 R25 2.06381 0.00002 0.00005 -0.00000 0.00004 2.06386 R26 2.06136 -0.00000 -0.00001 0.00000 -0.00000 2.06136 R27 2.06393 -0.00000 -0.00001 -0.00000 -0.00001 2.06391 R28 2.06257 0.00001 0.00001 0.00000 0.00001 2.06258 R29 2.57708 0.00001 0.00003 -0.00001 0.00003 2.57710 R30 2.03927 -0.00000 -0.00000 -0.00000 -0.00001 2.03926 R31 2.78287 -0.00001 -0.00001 -0.00000 -0.00001 2.78286 R32 2.71115 0.00002 0.00007 -0.00002 0.00005 2.71120 R33 2.64195 0.00000 0.00000 -0.00001 -0.00000 2.64195 R34 2.64075 0.00000 0.00002 0.00000 0.00002 2.64076 R35 2.61438 0.00001 0.00002 0.00001 0.00003 2.61441 R36 2.04904 -0.00000 -0.00001 -0.00000 -0.00001 2.04903 R37 2.64086 0.00001 0.00000 0.00000 0.00000 2.64086 R38 2.04820 0.00000 0.00001 -0.00000 0.00001 2.04821 R39 2.63927 0.00001 0.00002 -0.00000 0.00002 2.63929 R40 2.61616 0.00001 0.00001 0.00000 0.00001 2.61617 R41 2.04823 0.00000 0.00000 -0.00000 0.00000 2.04824 R42 2.04647 -0.00001 -0.00002 -0.00000 -0.00002 2.04644 R43 2.62959 -0.00001 -0.00001 0.00000 -0.00001 2.62958 R44 2.63051 0.00002 0.00003 -0.00000 0.00003 2.63054 R45 2.61579 -0.00000 -0.00002 0.00000 -0.00001 2.61577 R46 2.04320 -0.00001 -0.00003 0.00001 -0.00003 2.04317 R47 2.61481 0.00001 0.00003 -0.00001 0.00003 2.61484 R48 2.62511 0.00002 0.00005 -0.00000 0.00005 2.62515 R49 2.04653 0.00001 0.00002 -0.00000 0.00001 2.04654 R50 2.61106 0.00002 0.00005 -0.00000 0.00005 2.61111 R51 2.04713 0.00001 0.00002 -0.00000 0.00002 2.04715 A1 1.55982 0.00001 0.00002 -0.00000 0.00001 1.55983 A2 1.87131 -0.00001 -0.00001 -0.00001 -0.00002 1.87129 A3 1.91139 -0.00000 -0.00000 0.00000 -0.00000 1.91139 A4 2.10253 -0.00001 -0.00006 0.00001 -0.00005 2.10248 A5 2.26611 0.00001 0.00006 -0.00001 0.00005 2.26616 A6 1.78732 0.00001 0.00004 -0.00000 0.00004 1.78736 A7 1.78769 -0.00001 -0.00002 0.00000 -0.00002 1.78767 A8 1.96256 0.00001 0.00004 -0.00000 0.00004 1.96260 A9 2.00995 0.00001 -0.00001 0.00000 -0.00000 2.00995 A10 2.12364 -0.00000 0.00001 -0.00001 0.00001 2.12365 A11 2.14957 -0.00000 -0.00001 0.00000 -0.00001 2.14956 A12 1.92836 -0.00000 -0.00000 -0.00000 -0.00001 1.92835 A13 2.14300 0.00001 0.00004 -0.00001 0.00003 2.14303 A14 2.21183 -0.00000 -0.00003 0.00001 -0.00002 2.21180 A15 1.95283 0.00003 0.00009 -0.00001 0.00008 1.95291 A16 1.91094 -0.00001 -0.00000 -0.00001 -0.00001 1.91093 A17 1.85397 -0.00001 0.00001 -0.00001 0.00001 1.85398 A18 1.92483 -0.00000 -0.00005 0.00001 -0.00004 1.92479 A19 1.91808 -0.00001 -0.00003 0.00001 -0.00003 1.91806 A20 1.90137 0.00000 -0.00002 0.00000 -0.00001 1.90135 A21 1.91806 -0.00000 0.00001 -0.00000 0.00001 1.91807 A22 1.92537 0.00001 0.00004 0.00000 0.00005 1.92542 A23 1.86611 -0.00002 -0.00010 0.00001 -0.00009 1.86601 A24 1.91944 -0.00001 -0.00003 -0.00000 -0.00003 1.91940 A25 1.90625 0.00002 0.00013 -0.00001 0.00012 1.90637 A26 1.92787 -0.00001 -0.00005 -0.00000 -0.00005 1.92782 A27 1.93838 -0.00000 -0.00000 0.00000 -0.00000 1.93838 A28 1.92828 0.00001 0.00000 0.00001 0.00001 1.92829 A29 1.88523 -0.00000 0.00001 -0.00001 -0.00000 1.88523 A30 1.91059 -0.00001 -0.00009 0.00000 -0.00009 1.91050 A31 1.90810 0.00000 0.00006 -0.00001 0.00005 1.90815 A32 1.89245 0.00000 0.00003 0.00000 0.00003 1.89248 A33 1.91406 -0.00001 -0.00007 -0.00000 -0.00007 1.91399 A34 1.93144 0.00000 0.00001 -0.00000 0.00001 1.93145 A35 1.92993 0.00001 0.00006 0.00001 0.00007 1.93000 A36 1.90152 0.00000 -0.00002 0.00000 -0.00002 1.90149 A37 1.89356 0.00000 0.00002 -0.00000 0.00002 1.89358 A38 1.89262 -0.00000 0.00000 -0.00000 0.00000 1.89263 A39 1.98381 -0.00001 -0.00005 0.00000 -0.00004 1.98376 A40 2.13783 -0.00000 -0.00005 0.00001 -0.00003 2.13780 A41 2.16141 0.00002 0.00009 -0.00002 0.00008 2.16149 A42 1.92863 -0.00000 -0.00002 0.00000 -0.00002 1.92862 A43 2.11513 0.00000 0.00001 -0.00000 0.00000 2.11514 A44 2.23917 0.00000 0.00001 0.00000 0.00002 2.23918 A45 1.98987 0.00000 0.00000 -0.00000 0.00000 1.98987 A46 2.08308 -0.00002 -0.00006 0.00000 -0.00006 2.08302 A47 2.21017 0.00002 0.00006 -0.00000 0.00006 2.21023 A48 2.11532 0.00002 0.00006 -0.00001 0.00005 2.11537 A49 2.09199 -0.00002 -0.00007 0.00001 -0.00006 2.09193 A50 2.07588 0.00000 0.00001 -0.00001 0.00000 2.07588 A51 2.10806 -0.00000 -0.00002 0.00000 -0.00002 2.10804 A52 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A53 2.07873 0.00000 0.00002 -0.00001 0.00001 2.07874 A54 2.09140 0.00000 0.00001 0.00000 0.00002 2.09142 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3.06954 D61 -1.11515 -0.00000 -0.00031 0.00001 -0.00030 -1.11545 D62 0.98233 -0.00000 -0.00026 0.00001 -0.00025 0.98208 D63 2.39196 0.00000 0.00020 0.00007 0.00027 2.39223 D64 -0.76872 0.00000 0.00015 0.00004 0.00018 -0.76854 D65 -1.75127 -0.00000 0.00013 0.00009 0.00022 -1.75105 D66 1.37123 -0.00000 0.00008 0.00005 0.00013 1.37136 D67 0.32907 -0.00000 0.00017 0.00008 0.00025 0.32932 D68 -2.83161 -0.00000 0.00011 0.00004 0.00016 -2.83145 D69 -0.01311 -0.00000 -0.00007 0.00001 -0.00006 -0.01316 D70 3.14047 -0.00000 -0.00001 -0.00000 -0.00002 3.14045 D71 3.10424 -0.00000 0.00000 0.00004 0.00004 3.10428 D72 -0.02537 0.00000 0.00006 0.00002 0.00008 -0.02529 D73 2.85355 0.00000 0.00018 -0.00001 0.00016 2.85372 D74 -0.28907 0.00000 0.00025 -0.00002 0.00023 -0.28884 D75 -0.30060 -0.00000 0.00012 0.00001 0.00012 -0.30048 D76 2.83996 0.00000 0.00019 0.00000 0.00019 2.84015 D77 3.12800 0.00000 0.00011 -0.00001 0.00011 3.12811 D78 -0.03431 -0.00000 -0.00004 0.00002 -0.00001 -0.03432 D79 -0.01256 0.00000 0.00004 -0.00000 0.00004 -0.01253 D80 3.10831 -0.00000 -0.00011 0.00003 -0.00008 3.10822 D81 -3.13122 -0.00000 -0.00005 -0.00001 -0.00007 -3.13129 D82 0.00525 -0.00000 -0.00013 0.00003 -0.00010 0.00515 D83 0.00936 0.00000 0.00002 -0.00002 0.00000 0.00936 D84 -3.13735 -0.00000 -0.00005 0.00002 -0.00004 -3.13739 D85 0.00670 -0.00000 -0.00005 0.00002 -0.00004 0.00666 D86 3.13855 -0.00000 -0.00010 0.00000 -0.00009 3.13845 D87 -3.11438 0.00000 0.00010 -0.00002 0.00008 -3.11430 D88 0.01747 0.00000 0.00005 -0.00003 0.00002 0.01749 D89 3.14115 -0.00000 0.00001 -0.00004 -0.00003 3.14112 D90 0.00251 0.00000 0.00001 -0.00001 -0.00000 0.00251 D91 0.00923 0.00000 0.00005 -0.00003 0.00003 0.00926 D92 -3.12941 0.00000 0.00005 0.00000 0.00005 -3.12936 D93 3.13888 0.00000 0.00005 0.00002 0.00007 3.13895 D94 -0.00113 0.00000 0.00006 0.00001 0.00007 -0.00106 D95 -0.00567 0.00000 0.00005 -0.00001 0.00004 -0.00562 D96 3.13750 0.00000 0.00006 -0.00002 0.00005 3.13755 D97 -0.00034 -0.00000 -0.00006 0.00002 -0.00004 -0.00038 D98 -3.13677 -0.00000 0.00001 -0.00002 -0.00000 -3.13678 D99 3.13966 -0.00000 -0.00008 0.00003 -0.00004 3.13962 D100 0.00323 -0.00000 -0.00000 -0.00001 -0.00001 0.00323 D101 -3.11078 -0.00000 -0.00026 0.00001 -0.00026 -3.11103 D102 0.01940 -0.00000 -0.00016 0.00000 -0.00015 0.01924 D103 -0.00125 -0.00000 -0.00008 0.00000 -0.00008 -0.00132 D104 3.12893 0.00000 0.00002 0.00000 0.00002 3.12895 D105 -0.02443 0.00000 0.00019 -0.00001 0.00019 -0.02424 D106 3.10825 0.00000 0.00022 -0.00000 0.00022 3.10848 D107 -3.13343 -0.00000 0.00001 -0.00000 0.00001 -3.13342 D108 -0.00074 -0.00000 0.00004 -0.00000 0.00004 -0.00070 D109 -3.14090 0.00000 0.00013 -0.00001 0.00012 -3.14079 D110 0.00240 0.00000 0.00006 -0.00000 0.00006 0.00246 D111 0.01219 0.00000 0.00002 -0.00001 0.00001 0.01220 D112 -3.12769 -0.00000 -0.00004 -0.00000 -0.00004 -3.12774 D113 -3.14136 -0.00000 -0.00007 0.00001 -0.00006 -3.14142 D114 -0.00176 -0.00000 -0.00003 0.00001 -0.00001 -0.00177 D115 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00148 D116 3.13812 0.00000 0.00004 0.00001 0.00004 3.13816 D117 -0.00051 -0.00000 -0.00004 0.00000 -0.00004 -0.00055 D118 3.14121 0.00000 0.00003 -0.00000 0.00002 3.14123 D119 -3.14008 -0.00000 -0.00008 -0.00000 -0.00008 -3.14016 D120 0.00164 0.00000 -0.00001 -0.00001 -0.00002 0.00162 D121 3.13445 0.00000 0.00005 0.00000 0.00005 3.13450 D122 0.00164 0.00000 0.00002 -0.00000 0.00002 0.00165 D123 -0.00726 0.00000 -0.00002 0.00001 -0.00001 -0.00727 D124 -3.14007 -0.00000 -0.00005 0.00000 -0.00004 -3.14012 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.002486 0.000006 NO RMS Displacement 0.000589 0.000004 NO Predicted change in Energy=-4.160575D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003756 7.876402 6.631042 2 9 0 -2.037018 10.798967 2.859974 3 9 0 2.342044 9.517000 -0.057541 4 8 0 1.068425 8.394003 4.422430 5 7 0 1.132567 11.116118 5.112540 6 7 0 2.111690 10.809748 5.992461 7 7 0 2.806455 12.409940 4.556683 8 7 0 -0.505587 7.375505 6.475060 9 7 0 3.789908 4.382700 12.017864 10 6 0 3.088149 11.611653 5.619910 11 6 0 1.571750 12.064829 4.262941 12 6 0 -0.112497 10.386961 5.120447 13 6 0 -0.073888 9.166371 4.164596 14 6 0 -1.363312 8.305001 4.347131 15 6 0 -1.347253 7.085107 3.417964 16 6 0 -1.492534 7.846437 5.774483 17 6 0 -2.215699 7.206360 8.006582 18 6 0 -0.890203 7.013077 7.750655 19 6 0 3.003257 4.831894 11.298736 20 6 0 0.112397 6.461234 8.677415 21 6 0 -0.129370 6.399407 10.053021 22 6 0 0.812265 5.864659 10.914065 23 6 0 2.024251 5.386550 10.408630 24 6 0 2.280205 5.453638 9.037270 25 6 0 1.330368 5.987051 8.182936 26 6 0 0.038763 9.658097 2.727439 27 6 0 1.154989 9.346328 1.957279 28 6 0 1.257110 9.832090 0.665134 29 6 0 0.283165 10.631350 0.093048 30 6 0 -0.835659 10.950745 0.852005 31 6 0 -0.934586 10.461747 2.140529 32 1 0 4.037383 11.627520 6.135794 33 1 0 0.962435 12.462182 3.463840 34 1 0 0.964552 8.014191 5.312971 35 1 0 -2.224911 8.931471 4.106372 36 1 0 -2.763581 6.975261 8.907106 37 1 0 -1.054989 6.790272 10.460650 38 1 0 0.620305 5.822096 11.979949 39 1 0 3.222353 5.085746 8.647645 40 1 0 1.524212 6.036272 7.118632 41 1 0 1.941962 8.734618 2.376181 42 1 0 0.407195 10.991281 -0.920815 43 1 0 -1.632916 11.572144 0.462403 44 1 0 -0.927995 11.056615 4.845644 45 1 0 -0.261629 10.050341 6.145824 46 1 0 -0.449643 6.493835 3.603950 47 1 0 -2.225871 6.459164 3.588471 48 1 0 -1.344612 7.399032 2.372616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867949 0.000000 3 F 8.718158 5.415858 0.000000 4 O 4.661388 4.227162 4.790967 0.000000 5 N 5.469075 3.901399 5.545245 2.808964 0.000000 6 N 5.931281 5.198497 6.190862 3.064183 1.351594 7 N 7.656010 5.378968 5.465880 4.377959 2.187431 8 N 2.552660 5.209052 7.441094 2.779953 4.304904 9 N 9.347602 12.609064 13.201240 9.010417 10.004193 10 C 7.217048 5.877503 6.097350 3.983279 2.080211 11 C 6.639735 4.073566 5.074578 3.708603 1.347127 12 C 4.116330 2.997211 5.795961 2.419439 1.442886 13 C 4.041225 2.867279 4.877100 1.402822 2.481057 14 C 2.844469 2.980835 5.882154 2.434530 3.836358 15 C 3.700544 3.818362 5.621757 2.925348 5.026942 16 C 1.737350 4.184288 7.176857 2.947268 4.245014 17 C 1.721075 6.279038 9.546840 5.004209 5.905300 18 C 2.542827 6.290223 8.813908 4.101251 5.280739 19 C 8.193936 11.498827 12.302538 7.982216 9.014431 20 C 3.987574 7.568258 9.518849 4.770166 5.951221 21 C 4.706756 8.644951 10.865115 6.092346 6.946093 22 C 6.078932 9.865810 11.664303 6.971694 7.831866 23 C 6.763903 10.137572 11.256213 6.767049 7.853128 24 C 6.291260 9.239586 9.961441 5.604543 6.984573 25 C 4.976209 7.926396 9.021612 4.472520 5.981119 26 C 5.260178 2.372344 3.616784 2.351836 3.001823 27 C 6.426500 3.621316 2.344723 2.644123 3.617780 28 C 7.587605 4.074733 1.341128 4.027526 4.630730 29 C 7.819140 3.614861 2.345940 4.936183 5.113881 30 C 6.895614 2.344832 3.602873 4.786481 4.696107 31 C 5.579442 1.358923 4.057138 3.673512 3.678882 32 H 7.993359 6.950960 6.759132 4.712320 3.121944 33 H 6.840410 3.482479 4.793489 4.180934 2.135191 34 H 4.183750 4.773007 5.744416 0.973709 3.112933 35 H 2.844948 2.253077 6.207906 3.351840 4.130099 36 H 2.459716 7.191413 10.625099 6.067076 6.835598 37 H 4.432073 8.648948 11.384516 6.598555 7.218076 38 H 6.779734 10.724018 12.708968 7.995724 8.686219 39 H 7.114695 9.684990 9.807712 5.782423 7.295860 40 H 4.911855 7.314492 8.017591 3.610560 5.475640 41 H 6.580311 4.508644 2.587507 2.250826 3.716763 42 H 8.852548 4.506165 2.581160 5.977738 6.078085 43 H 7.320507 2.551362 4.504916 5.751491 5.429515 44 H 4.196449 2.288930 6.091370 3.354743 2.078627 45 H 3.532804 3.809103 6.748726 2.735431 2.036502 46 H 4.195029 4.648378 5.508136 2.566141 5.113192 47 H 3.445419 4.404573 6.596182 3.910432 5.940465 48 H 4.595089 3.503784 4.897232 3.318804 5.240261 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344774 6.324186 0.000000 9 N 8.968212 11.003316 7.624357 0.000000 10 C 1.317315 1.359067 5.620602 9.679051 0.000000 11 C 2.204088 1.315250 5.585567 11.138857 2.084753 12 C 2.426142 3.595909 3.325411 9.942548 3.463159 13 C 3.289153 4.355554 2.954963 9.974279 4.253917 14 C 4.588737 5.855032 2.475427 10.038937 5.689412 15 C 5.697830 6.848637 3.184112 10.375533 6.709021 16 C 4.671098 6.386698 1.298710 8.881523 5.931559 17 C 5.980584 8.012557 2.301880 7.754402 7.296136 18 C 5.149497 7.279620 1.380734 6.857944 6.443156 19 C 8.042771 10.144988 6.484581 1.156607 8.844286 20 C 5.487779 7.721754 2.463364 5.385442 6.688068 21 C 6.400126 8.657674 3.727749 4.825811 7.561244 22 C 7.096802 9.339904 4.870745 3.504416 8.138530 23 C 6.994374 9.175245 5.082223 2.591311 7.925630 24 C 6.163373 8.291124 4.244894 3.508568 7.088883 25 C 5.354162 7.522104 2.866248 4.830108 6.426122 26 C 4.035306 4.310325 4.421675 11.323113 4.634816 27 C 4.397678 4.343958 5.201154 11.523704 4.720558 28 C 5.483296 4.918327 6.549591 12.845052 5.573988 29 C 6.178867 5.427192 7.207824 13.912012 6.274960 30 C 5.927144 5.396192 6.671584 13.755416 6.210151 31 C 4.923239 4.860931 5.338266 12.523473 5.441578 32 H 2.097043 2.149641 6.231638 9.335277 1.080478 33 H 3.231911 2.144165 6.090715 12.101402 3.144947 34 H 3.097220 4.825680 1.979818 8.131786 4.188747 35 H 5.088356 6.133284 3.314783 10.929824 6.140259 36 H 6.853226 8.915560 3.342690 7.703661 8.157483 37 H 6.793287 9.019326 4.065620 5.629772 7.990248 38 H 7.934161 10.162865 5.829624 3.481333 8.947588 39 H 6.406854 8.399569 4.884738 3.489235 7.195322 40 H 4.939581 6.987945 2.515515 5.645365 5.981383 41 H 4.172823 4.360038 4.963717 10.738535 4.484735 42 H 7.122615 6.145896 8.282872 14.917288 7.096017 43 H 6.721969 6.096971 7.418537 14.650044 6.992131 44 H 3.258192 3.982600 4.047714 10.873843 4.127586 45 H 2.496570 4.184043 2.706041 9.111418 3.733000 46 H 5.558103 6.819837 3.003955 9.655290 6.540040 47 H 6.597059 7.853247 3.483024 10.562006 7.675526 48 H 6.056591 6.863725 4.187430 11.335447 6.923905 11 12 13 14 15 11 C 0.000000 12 C 2.527301 0.000000 13 C 3.334495 1.550800 0.000000 14 C 4.770533 2.548943 1.561375 0.000000 15 C 5.833712 3.914755 2.551584 1.533542 0.000000 16 C 5.428575 2.964207 2.519230 1.504764 2.480708 17 C 7.208629 4.782201 4.815584 3.914736 4.671650 18 C 6.614043 4.348093 4.261791 3.671087 4.357326 19 C 10.191514 8.873440 8.896766 8.913709 9.279572 20 C 7.281317 5.302257 5.264789 4.932399 5.493780 21 C 8.277430 6.342803 6.506360 6.140936 6.780664 22 C 9.124494 7.407591 7.565838 7.335737 7.895856 23 C 9.087005 7.585161 7.594550 7.532245 7.944906 24 C 8.185595 6.738263 6.562704 6.588087 6.884529 25 C 7.236298 5.551568 5.312915 5.228978 5.574974 26 C 3.240398 2.506115 1.523124 2.533788 3.003022 27 C 3.588874 3.563015 2.532740 3.624582 3.675314 28 C 4.245979 4.693987 3.802758 4.770294 4.680458 29 C 4.593835 5.048863 4.341791 5.120547 5.127296 30 C 4.321029 4.365823 3.838951 4.415232 4.667872 31 C 3.654617 3.092141 2.552577 3.115196 3.633708 32 H 3.127005 4.448755 5.181257 6.588320 7.550789 33 H 1.080609 2.864676 3.525250 4.844734 5.852324 34 H 4.228347 2.612879 1.929933 2.537000 3.130286 35 H 4.925148 2.758458 2.164595 1.092145 2.157139 36 H 8.140459 5.745148 5.875952 4.952003 5.669985 37 H 8.551743 6.507090 6.800640 6.305917 7.054911 38 H 9.971418 8.272107 8.529116 8.267979 8.875476 39 H 8.405815 7.187853 6.900322 7.063027 7.226915 40 H 6.670887 5.059650 4.591054 4.600668 4.800032 41 H 3.845416 3.805527 2.729192 3.872215 3.824282 42 H 5.420334 6.093614 5.424310 6.172685 6.096006 43 H 4.995670 5.041202 4.682366 5.083111 5.380562 44 H 2.757674 1.090408 2.183196 2.830087 4.241099 45 H 3.311297 1.089473 2.177594 2.737739 4.172819 46 H 5.962908 4.191641 2.756441 2.160424 1.090824 47 H 6.804434 4.716025 3.505984 2.174095 1.092175 48 H 5.817918 4.242217 2.819472 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363743 0.000000 19 C 7.734142 6.611646 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228846 0.000000 21 C 4.717838 3.031808 2.501269 3.717829 1.398058 22 C 5.971167 4.407061 3.771528 2.452554 2.418330 23 C 6.316180 5.201800 4.266669 1.434707 2.794143 24 C 5.532162 4.934319 3.760148 2.454302 2.417465 25 C 4.150510 3.753986 2.484056 3.720370 1.397432 26 C 3.861536 6.242032 5.752548 10.273635 6.754818 27 C 4.881608 7.248108 6.571916 10.538454 7.387218 28 C 6.132602 8.535321 7.922272 11.879581 8.767535 29 C 6.571723 8.977688 8.550300 12.907362 9.545175 30 C 5.856535 8.192246 7.943524 12.700857 9.071469 31 C 4.511849 6.830034 6.585500 11.448781 7.735060 32 H 6.708734 7.883371 6.941323 8.596855 6.968204 33 H 5.715859 7.639417 7.176475 11.125278 7.994704 34 H 2.505674 4.245247 3.222522 7.079033 3.802279 35 H 2.120441 4.264707 4.329258 9.791341 5.697325 36 H 3.491108 1.079132 2.201897 6.600783 2.930568 37 H 4.823597 2.746421 2.724127 4.583338 2.156613 38 H 6.860747 5.074126 4.646181 2.668897 3.401941 39 H 6.173057 5.871999 4.629505 2.672213 3.400688 40 H 3.766190 4.018022 2.680113 4.594711 2.145605 41 H 4.912543 7.164016 6.314256 9.796406 6.944143 42 H 7.637148 10.045079 9.628278 13.928208 10.617638 43 H 6.489900 8.735808 8.628751 13.577598 9.831274 44 H 3.389202 5.145306 4.979027 9.790009 6.073089 45 H 2.551512 3.920336 3.492214 8.027712 4.408008 46 H 2.761950 4.796854 4.202246 8.596179 5.104605 47 H 2.690904 4.480861 4.406201 9.457271 5.600433 48 H 3.434349 5.704164 5.410985 10.255232 6.538565 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396653 0.000000 25 C 2.407923 2.782531 2.407444 1.384415 0.000000 26 C 8.019444 9.055900 9.010492 7.906675 6.701289 27 C 8.710624 9.615794 9.373408 8.157537 7.076320 28 C 10.091484 10.999044 10.737180 9.503169 8.444349 29 C 10.829616 11.836203 11.702586 10.525966 9.386822 30 C 10.289422 11.394252 11.422277 10.340471 9.114410 31 C 8.930762 10.057815 10.142674 9.109395 7.852618 32 H 7.748527 8.151309 7.826847 7.044363 6.582827 33 H 9.020343 9.952674 9.971064 9.050929 8.020758 34 H 5.125648 6.001328 5.830368 4.707205 3.532678 35 H 6.794503 8.060673 8.386912 7.530282 6.158571 36 H 2.929812 4.248293 5.263261 5.269920 4.273337 37 H 1.084300 2.132834 3.384503 3.864727 3.394566 38 H 2.146707 1.083867 2.151699 3.398586 3.866356 39 H 3.864561 3.398807 2.151045 1.083880 2.146604 40 H 3.387749 3.865441 3.390614 2.142932 1.082932 41 H 8.287188 9.077904 8.702675 7.432990 6.453028 42 H 11.907908 12.903903 12.743005 11.547169 10.429422 43 H 10.999901 12.156955 12.270447 11.237303 9.979026 44 H 7.031655 8.173778 8.474208 7.697767 6.475971 45 H 5.349112 6.435006 6.719204 5.995920 4.816078 46 H 6.457709 7.444868 7.324609 6.168877 4.938864 47 H 6.796271 7.952864 8.107318 7.141794 5.829137 48 H 7.839942 8.942191 8.942977 7.832080 6.550498 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401613 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439837 2.785402 2.380334 1.389171 0.000000 31 C 1.392022 2.375724 2.716025 2.388276 1.381738 32 H 5.611103 5.565252 6.393873 7.183403 7.219625 33 H 3.042753 3.466317 3.851879 3.895586 3.512729 34 H 3.200701 3.615456 4.999273 5.878894 5.635985 35 H 2.748393 4.026715 4.977721 5.028598 4.074113 36 H 7.296508 8.323295 9.605078 10.016848 9.187274 37 H 8.320052 9.150123 10.514303 11.136952 10.472998 38 H 10.033047 10.637670 12.021256 12.827353 12.339125 39 H 8.129606 8.196802 9.492652 10.610074 10.565873 40 H 5.882750 6.142667 7.491809 8.486092 8.306121 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901651 3.398307 2.140400 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166306 1.083303 44 H 2.716112 3.950513 4.873479 4.922898 3.996109 45 H 3.453903 4.477316 5.691411 6.104954 5.400441 46 H 3.319543 3.663753 4.763779 5.475625 5.252262 47 H 4.012869 4.735685 5.661597 5.993361 5.440150 48 H 2.672640 3.195696 3.950218 4.277144 3.896916 31 32 33 34 35 31 C 0.000000 32 H 6.483953 0.000000 33 H 3.058035 4.158281 0.000000 34 H 4.434145 4.814091 4.817044 0.000000 35 H 2.805570 7.113618 4.799786 3.531283 0.000000 36 H 7.828625 8.693491 8.580130 5.281681 5.211906 37 H 9.094979 8.248369 9.230163 5.663490 6.806636 38 H 10.989005 8.918157 10.804254 7.026548 8.930660 39 H 9.408724 7.054678 9.294669 4.979308 8.067555 40 H 7.100143 6.208386 7.413866 2.736018 5.613538 41 H 3.363486 5.185978 4.004649 3.177905 4.516098 42 H 3.384171 7.961080 4.658009 6.930642 6.036838 43 H 2.129966 8.021392 4.066527 6.552395 4.538957 44 H 2.769757 5.161918 2.731066 3.613374 2.597066 45 H 4.082219 4.579202 3.808982 2.518545 3.043963 46 H 4.256888 7.273126 6.134718 2.689272 3.057135 47 H 4.447991 8.510530 6.798312 3.945987 2.525970 48 H 3.098744 7.810730 5.669985 3.788977 2.475724 36 37 38 39 40 36 H 0.000000 37 H 2.316681 0.000000 38 H 4.714111 2.460131 0.000000 39 H 6.282435 4.948540 4.291516 0.000000 40 H 4.739780 4.288342 4.949275 2.474887 0.000000 41 H 8.239566 8.838598 10.122347 7.367831 5.472332 42 H 11.080174 12.219828 13.899482 11.591199 9.509603 43 H 9.681051 11.097984 13.068815 11.517170 9.215136 44 H 6.043368 7.053092 8.983080 8.205600 6.031885 45 H 4.831207 5.465820 7.258986 6.560826 4.499815 46 H 5.805992 6.889750 8.470737 6.395712 4.056902 47 H 5.370602 6.979072 8.883889 7.560732 5.167591 48 H 6.700195 8.116081 9.932194 8.098423 5.710686 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532340 0.000000 44 H 4.441460 5.919379 4.469395 0.000000 45 H 4.560389 7.160313 6.041324 1.774007 0.000000 46 H 3.499757 6.436978 6.087584 4.752850 4.375524 47 H 4.900833 6.914244 6.022164 4.939790 4.826475 48 H 3.547587 5.178780 4.598576 4.434789 4.737024 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338053 0.0735404 0.0655826 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1353783285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0942717527 Hartrees. 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-44707.chk" B after Tr= -0.000228 -0.000077 0.000104 Rot= 1.000000 0.000003 -0.000005 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000122 -0.000000320 -0.000000644 2 9 0.000000162 0.000000051 -0.000000135 3 9 0.000000469 0.000000275 0.000000128 4 8 0.000000159 0.000000297 0.000000268 5 7 -0.000000018 0.000000495 0.000000233 6 7 -0.000000088 -0.000000004 0.000000008 7 7 -0.000000397 0.000000445 0.000000269 8 7 0.000000026 0.000000169 -0.000000308 9 7 -0.000000363 0.000000159 -0.000000027 10 6 -0.000000465 0.000000141 0.000000226 11 6 0.000000052 -0.000000177 0.000000291 12 6 -0.000000073 -0.000000383 -0.000000274 13 6 -0.000000014 -0.000000060 0.000000163 14 6 -0.000000204 -0.000000288 0.000000101 15 6 0.000000362 -0.000000150 -0.000000157 16 6 -0.000000029 -0.000000045 -0.000000526 17 6 -0.000000445 0.000000038 0.000000114 18 6 0.000000288 -0.000000546 -0.000000267 19 6 -0.000000026 0.000000162 0.000000177 20 6 -0.000000045 -0.000000243 -0.000000133 21 6 -0.000000220 -0.000000089 0.000000224 22 6 -0.000000091 -0.000000254 0.000000036 23 6 -0.000000135 -0.000000029 0.000000216 24 6 -0.000000012 0.000000109 -0.000000024 25 6 0.000000223 -0.000000127 -0.000000018 26 6 0.000000217 0.000000159 -0.000000203 27 6 0.000000199 0.000000232 0.000000311 28 6 0.000000382 0.000000107 0.000000250 29 6 0.000000239 0.000000172 -0.000000131 30 6 -0.000000068 0.000000061 0.000000106 31 6 -0.000000052 -0.000000087 0.000000160 32 1 -0.000000376 0.000000369 0.000000425 33 1 -0.000000211 0.000000072 0.000000269 34 1 0.000000070 0.000000150 -0.000000089 35 1 0.000000224 -0.000000252 -0.000000189 36 1 -0.000000069 -0.000000420 -0.000000211 37 1 -0.000000252 -0.000000229 -0.000000170 38 1 -0.000000309 -0.000000155 -0.000000060 39 1 -0.000000008 0.000000148 0.000000115 40 1 0.000000053 0.000000069 -0.000000017 41 1 0.000000211 0.000000253 0.000000126 42 1 0.000000326 0.000000225 0.000000043 43 1 0.000000135 0.000000008 -0.000000046 44 1 -0.000000223 -0.000000127 -0.000000262 45 1 -0.000000323 -0.000000220 0.000000082 46 1 0.000000254 0.000000089 -0.000000090 47 1 0.000000290 -0.000000215 -0.000000236 48 1 0.000000294 -0.000000033 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000644 RMS 0.000000227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000613 RMS 0.000000125 Search for a local minimum. Step number 167 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 DE= -4.14D-08 DEPred=-4.16D-08 R= 9.95D-01 Trust test= 9.95D-01 RLast= 1.89D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00002 0.00256 0.00305 0.00370 0.00440 Eigenvalues --- 0.00481 0.00754 0.00918 0.01078 0.01378 Eigenvalues --- 0.01415 0.01579 0.01699 0.01795 0.01866 Eigenvalues --- 0.01902 0.02008 0.02056 0.02145 0.02170 Eigenvalues --- 0.02182 0.02190 0.02212 0.02231 0.02272 Eigenvalues --- 0.02320 0.02432 0.02503 0.02564 0.02714 Eigenvalues --- 0.02832 0.03225 0.03374 0.03893 0.04332 Eigenvalues --- 0.04562 0.04720 0.05233 0.05355 0.05424 Eigenvalues --- 0.05586 0.05643 0.06083 0.06655 0.07009 Eigenvalues --- 0.07631 0.08048 0.08545 0.09339 0.11861 Eigenvalues --- 0.12234 0.12970 0.13599 0.13862 0.14758 Eigenvalues --- 0.14832 0.15020 0.15206 0.15559 0.15631 Eigenvalues --- 0.15833 0.15893 0.16035 0.16217 0.16967 Eigenvalues --- 0.17853 0.18210 0.19026 0.19657 0.20164 Eigenvalues --- 0.20911 0.21099 0.21412 0.22025 0.22323 Eigenvalues --- 0.22541 0.22784 0.23208 0.23314 0.23706 Eigenvalues --- 0.23976 0.24847 0.25145 0.25679 0.26189 Eigenvalues --- 0.26649 0.27755 0.28086 0.29911 0.30136 Eigenvalues --- 0.31885 0.32516 0.33116 0.33722 0.34033 Eigenvalues --- 0.34282 0.34610 0.34862 0.35246 0.35369 Eigenvalues --- 0.35556 0.35638 0.35751 0.35913 0.35929 Eigenvalues --- 0.36224 0.36436 0.36606 0.37034 0.37507 Eigenvalues --- 0.37780 0.38185 0.39179 0.39781 0.40849 Eigenvalues --- 0.42323 0.42565 0.42643 0.43609 0.44187 Eigenvalues --- 0.45452 0.45996 0.46629 0.47198 0.47385 Eigenvalues --- 0.48414 0.48716 0.49303 0.49842 0.51247 Eigenvalues --- 0.52620 0.53242 0.54919 0.55924 0.58158 Eigenvalues --- 0.61547 0.63503 1.29171 Eigenvalue 1 is 1.98D-05 Eigenvector: D73 D66 D59 D13 D57 1 -0.22312 -0.21475 0.20837 -0.19958 0.17650 D58 D62 D7 D6 D64 1 0.16980 0.16691 0.16638 0.16508 -0.16393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.41427812D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86358 0.13642 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00082470 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 -0.00000 0.00005 0.00005 3.28316 R2 3.25236 0.00000 -0.00000 0.00002 0.00001 3.25237 R3 2.56799 -0.00000 -0.00000 0.00006 0.00006 2.56805 R4 2.53436 0.00000 -0.00000 -0.00002 -0.00002 2.53434 R5 2.65095 -0.00000 0.00000 -0.00010 -0.00010 2.65085 R6 1.84004 -0.00000 0.00001 -0.00004 -0.00003 1.84001 R7 2.55414 -0.00000 0.00001 -0.00006 -0.00005 2.55409 R8 2.54570 -0.00000 -0.00000 -0.00001 -0.00001 2.54569 R9 2.72666 0.00000 0.00001 -0.00012 -0.00011 2.72654 R10 2.48936 -0.00000 0.00001 -0.00001 -0.00000 2.48936 R11 2.56827 -0.00000 -0.00000 0.00006 0.00005 2.56832 R12 2.48546 -0.00000 -0.00000 0.00010 0.00010 2.48557 R13 2.45421 -0.00000 -0.00000 0.00000 0.00000 2.45421 R14 2.60921 0.00000 0.00001 -0.00003 -0.00003 2.60918 R15 2.18567 -0.00000 0.00000 0.00003 0.00004 2.18571 R16 2.04181 -0.00000 0.00000 0.00003 0.00003 2.04184 R17 2.04206 -0.00000 -0.00001 0.00007 0.00006 2.04212 R18 2.93059 -0.00000 -0.00000 -0.00005 -0.00005 2.93054 R19 2.06057 0.00000 -0.00001 -0.00001 -0.00002 2.06056 R20 2.05881 0.00000 -0.00000 -0.00009 -0.00009 2.05872 R21 2.95057 0.00000 -0.00000 0.00004 0.00003 2.95061 R22 2.87829 -0.00000 -0.00000 -0.00000 -0.00000 2.87828 R23 2.89797 -0.00000 0.00000 0.00004 0.00004 2.89801 R24 2.84359 -0.00000 -0.00001 0.00001 -0.00000 2.84359 R25 2.06386 -0.00000 -0.00001 -0.00005 -0.00006 2.06380 R26 2.06136 -0.00000 0.00000 0.00003 0.00003 2.06139 R27 2.06391 0.00000 0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 -0.00001 -0.00001 2.06257 R29 2.57710 0.00000 -0.00000 -0.00010 -0.00011 2.57699 R30 2.03926 0.00000 0.00000 -0.00003 -0.00003 2.03923 R31 2.78286 0.00000 0.00000 -0.00008 -0.00008 2.78278 R32 2.71120 -0.00000 -0.00001 0.00010 0.00009 2.71130 R33 2.64195 0.00000 0.00000 -0.00004 -0.00004 2.64191 R34 2.64076 0.00000 -0.00000 0.00002 0.00002 2.64078 R35 2.61441 0.00000 -0.00000 0.00006 0.00006 2.61446 R36 2.04903 0.00000 0.00000 -0.00002 -0.00002 2.04901 R37 2.64086 -0.00000 -0.00000 0.00003 0.00003 2.64090 R38 2.04821 -0.00000 -0.00000 0.00002 0.00002 2.04823 R39 2.63929 0.00000 -0.00000 0.00004 0.00004 2.63933 R40 2.61617 -0.00000 -0.00000 0.00001 0.00001 2.61617 R41 2.04824 -0.00000 -0.00000 0.00002 0.00002 2.04826 R42 2.04644 0.00000 0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 -0.00000 0.00000 0.00003 0.00003 2.62961 R44 2.63054 -0.00000 -0.00000 -0.00002 -0.00002 2.63052 R45 2.61577 -0.00000 0.00000 -0.00001 -0.00001 2.61576 R46 2.04317 -0.00000 0.00000 -0.00003 -0.00002 2.04315 R47 2.61484 0.00000 -0.00000 -0.00000 -0.00001 2.61484 R48 2.62515 0.00000 -0.00001 -0.00005 -0.00005 2.62510 R49 2.04654 0.00000 -0.00000 -0.00001 -0.00001 2.04653 R50 2.61111 -0.00000 -0.00001 0.00006 0.00005 2.61116 R51 2.04715 0.00000 -0.00000 0.00001 0.00001 2.04716 A1 1.55983 0.00000 -0.00000 -0.00001 -0.00001 1.55982 A2 1.87129 -0.00000 0.00000 0.00005 0.00005 1.87134 A3 1.91139 -0.00000 0.00000 -0.00008 -0.00008 1.91131 A4 2.10248 0.00000 0.00001 0.00011 0.00012 2.10260 A5 2.26616 -0.00000 -0.00001 -0.00001 -0.00002 2.26614 A6 1.78736 -0.00000 -0.00001 0.00011 0.00011 1.78747 A7 1.78767 -0.00000 0.00000 -0.00007 -0.00006 1.78760 A8 1.96260 0.00000 -0.00001 0.00001 0.00000 1.96260 A9 2.00995 0.00000 0.00000 -0.00004 -0.00004 2.00991 A10 2.12365 -0.00000 -0.00000 0.00006 0.00006 2.12371 A11 2.14956 -0.00000 0.00000 -0.00002 -0.00002 2.14955 A12 1.92835 0.00000 0.00000 0.00007 0.00007 1.92843 A13 2.14303 -0.00000 -0.00000 0.00000 -0.00000 2.14303 A14 2.21180 -0.00000 0.00000 -0.00007 -0.00007 2.21173 A15 1.95291 0.00000 -0.00001 0.00006 0.00005 1.95296 A16 1.91093 -0.00000 0.00000 0.00004 0.00004 1.91097 A17 1.85398 0.00000 -0.00000 0.00003 0.00002 1.85400 A18 1.92479 -0.00000 0.00001 -0.00011 -0.00011 1.92469 A19 1.91806 -0.00000 0.00000 -0.00003 -0.00002 1.91803 A20 1.90135 0.00000 0.00000 0.00003 0.00003 1.90138 A21 1.91807 0.00000 -0.00000 0.00006 0.00006 1.91813 A22 1.92542 0.00000 -0.00001 -0.00009 -0.00010 1.92532 A23 1.86601 -0.00000 0.00001 0.00002 0.00003 1.86605 A24 1.91940 -0.00000 0.00000 -0.00011 -0.00011 1.91929 A25 1.90637 -0.00000 -0.00002 0.00012 0.00010 1.90647 A26 1.92782 0.00000 0.00001 0.00002 0.00003 1.92785 A27 1.93838 0.00000 0.00000 0.00002 0.00002 1.93840 A28 1.92829 -0.00000 -0.00000 -0.00020 -0.00020 1.92809 A29 1.88523 -0.00000 0.00000 0.00002 0.00002 1.88525 A30 1.91050 0.00000 0.00001 -0.00006 -0.00005 1.91045 A31 1.90815 -0.00000 -0.00001 0.00020 0.00019 1.90834 A32 1.89248 0.00000 -0.00000 0.00003 0.00003 1.89251 A33 1.91399 -0.00000 0.00001 -0.00015 -0.00014 1.91385 A34 1.93145 0.00000 -0.00000 0.00007 0.00007 1.93152 A35 1.93000 -0.00000 -0.00001 0.00004 0.00003 1.93002 A36 1.90149 0.00000 0.00000 0.00002 0.00002 1.90151 A37 1.89358 0.00000 -0.00000 -0.00002 -0.00002 1.89356 A38 1.89263 0.00000 -0.00000 0.00004 0.00004 1.89267 A39 1.98376 0.00000 0.00001 -0.00004 -0.00003 1.98373 A40 2.13780 0.00000 0.00000 -0.00001 -0.00001 2.13779 A41 2.16149 -0.00000 -0.00001 0.00004 0.00003 2.16152 A42 1.92862 -0.00000 0.00000 0.00001 0.00001 1.92863 A43 2.11514 0.00000 -0.00000 0.00011 0.00011 2.11524 A44 2.23918 -0.00000 -0.00000 -0.00012 -0.00013 2.23906 A45 1.98987 -0.00000 -0.00000 0.00003 0.00003 1.98991 A46 2.08302 0.00000 0.00001 -0.00010 -0.00010 2.08293 A47 2.21023 0.00000 -0.00001 0.00007 0.00007 2.21029 A48 2.11537 0.00000 -0.00001 0.00001 0.00000 2.11537 A49 2.09193 -0.00000 0.00001 -0.00007 -0.00006 2.09187 A50 2.07588 -0.00000 -0.00000 0.00006 0.00006 2.07594 A51 2.10804 -0.00000 0.00000 -0.00004 -0.00003 2.10801 A52 2.09622 0.00000 -0.00000 -0.00003 -0.00003 2.09620 A53 2.07874 0.00000 -0.00000 0.00005 0.00005 2.07879 A54 2.09142 -0.00000 -0.00000 -0.00002 -0.00002 2.09140 A55 2.10213 -0.00000 0.00000 0.00006 0.00006 2.10219 A56 2.08959 0.00000 0.00000 -0.00004 -0.00004 2.08956 A57 2.09402 -0.00000 -0.00000 -0.00008 -0.00008 2.09394 A58 2.09751 -0.00000 -0.00000 0.00003 0.00003 2.09753 A59 2.09166 0.00000 0.00000 0.00005 0.00005 2.09171 A60 2.09290 0.00000 0.00000 -0.00005 -0.00005 2.09285 A61 2.08973 0.00000 -0.00000 -0.00003 -0.00003 2.08970 A62 2.10055 -0.00000 0.00000 0.00008 0.00008 2.10063 A63 2.10640 -0.00000 -0.00000 0.00000 0.00000 2.10640 A64 2.08100 -0.00000 -0.00000 0.00001 0.00001 2.08100 A65 2.09578 0.00000 0.00000 -0.00001 -0.00001 2.09577 A66 2.10508 -0.00000 0.00000 0.00002 0.00002 2.10510 A67 2.13234 -0.00000 -0.00001 0.00004 0.00004 2.13238 A68 2.04530 0.00000 0.00000 -0.00006 -0.00006 2.04524 A69 2.09118 0.00000 -0.00000 0.00001 0.00001 2.09119 A70 2.09001 -0.00000 0.00001 -0.00002 -0.00001 2.09000 A71 2.10194 -0.00000 -0.00000 0.00000 -0.00000 2.10194 A72 2.07174 0.00000 -0.00000 0.00001 0.00001 2.07174 A73 2.07411 0.00000 0.00000 -0.00003 -0.00003 2.07407 A74 2.13734 -0.00000 -0.00000 0.00002 0.00002 2.13737 A75 2.06441 -0.00000 0.00000 -0.00001 -0.00001 2.06440 A76 2.09257 -0.00000 -0.00001 0.00001 0.00001 2.09258 A77 2.12621 0.00000 0.00000 -0.00001 -0.00000 2.12621 A78 2.07805 -0.00000 0.00000 -0.00002 -0.00002 2.07802 A79 2.12719 0.00000 0.00000 0.00002 0.00002 2.12721 A80 2.07795 -0.00000 -0.00000 0.00001 0.00000 2.07796 A81 2.07980 0.00000 -0.00001 0.00006 0.00005 2.07985 A82 2.05327 -0.00000 0.00001 -0.00011 -0.00011 2.05316 A83 2.15009 -0.00000 0.00000 0.00005 0.00005 2.15015 A84 3.13950 0.00000 0.00000 -0.00031 -0.00031 3.13919 A85 3.14453 0.00000 0.00003 0.00037 0.00040 3.14493 D1 -0.00088 0.00000 0.00002 0.00036 0.00038 -0.00050 D2 3.12332 0.00000 0.00003 0.00015 0.00018 3.12350 D3 0.00786 -0.00000 -0.00001 -0.00035 -0.00036 0.00750 D4 -3.11158 -0.00000 -0.00000 0.00003 0.00003 -3.11154 D5 1.15827 -0.00000 0.00001 0.00030 0.00031 1.15858 D6 -0.96101 0.00000 0.00001 0.00046 0.00048 -0.96054 D7 -3.05787 -0.00000 -0.00000 0.00048 0.00048 -3.05740 D8 0.00897 0.00000 0.00002 -0.00014 -0.00012 0.00885 D9 3.07335 0.00000 0.00004 0.00012 0.00016 3.07350 D10 -0.01111 -0.00000 -0.00002 0.00007 0.00005 -0.01106 D11 3.13155 0.00000 -0.00000 -0.00026 -0.00026 3.13129 D12 -3.06600 -0.00000 -0.00004 -0.00022 -0.00027 -3.06627 D13 0.07666 0.00000 -0.00002 -0.00055 -0.00058 0.07608 D14 -1.59052 0.00000 0.00001 -0.00030 -0.00029 -1.59081 D15 2.55319 0.00000 0.00001 -0.00022 -0.00021 2.55298 D16 0.50264 0.00000 0.00001 -0.00028 -0.00028 0.50236 D17 1.45624 0.00000 0.00003 0.00002 0.00005 1.45628 D18 -0.68323 0.00000 0.00003 0.00010 0.00013 -0.68311 D19 -2.73379 -0.00000 0.00003 0.00003 0.00006 -2.73373 D20 -0.00429 -0.00000 -0.00001 0.00017 0.00015 -0.00414 D21 3.13074 -0.00000 0.00000 0.00021 0.00021 3.13095 D22 -0.00208 -0.00000 0.00000 -0.00013 -0.00013 -0.00220 D23 -3.13699 0.00000 -0.00002 -0.00017 -0.00018 -3.13718 D24 0.00781 0.00000 0.00001 0.00003 0.00004 0.00785 D25 -3.13491 -0.00000 -0.00001 0.00037 0.00037 -3.13454 D26 -0.00636 -0.00000 -0.00001 -0.00027 -0.00028 -0.00664 D27 -3.13029 -0.00000 -0.00003 -0.00006 -0.00008 -3.13037 D28 0.01278 -0.00000 0.00000 -0.00001 -0.00001 0.01277 D29 -3.13988 -0.00000 0.00001 0.00020 0.00021 -3.13967 D30 0.88828 0.00000 0.00005 -0.00006 -0.00001 0.88827 D31 3.01117 -0.00000 0.00004 -0.00021 -0.00017 3.01099 D32 -1.15369 0.00000 0.00004 -0.00018 -0.00014 -1.15383 D33 3.01984 -0.00000 0.00004 -0.00005 -0.00001 3.01983 D34 -1.14046 -0.00000 0.00004 -0.00021 -0.00017 -1.14063 D35 0.97787 0.00000 0.00004 -0.00018 -0.00014 0.97773 D36 -1.16693 -0.00000 0.00005 -0.00011 -0.00006 -1.16699 D37 0.95595 -0.00000 0.00005 -0.00026 -0.00022 0.95574 D38 3.07428 0.00000 0.00005 -0.00023 -0.00019 3.07410 D39 -1.01744 -0.00000 0.00001 0.00028 0.00029 -1.01715 D40 1.10608 -0.00000 0.00002 0.00008 0.00010 1.10619 D41 -3.10977 -0.00000 0.00002 0.00002 0.00003 -3.10973 D42 -3.13593 0.00000 0.00001 0.00035 0.00036 -3.13557 D43 -1.01241 0.00000 0.00003 0.00014 0.00017 -1.01224 D44 1.05493 -0.00000 0.00002 0.00008 0.00010 1.05503 D45 1.04180 0.00000 0.00002 0.00026 0.00029 1.04209 D46 -3.11786 0.00000 0.00004 0.00006 0.00010 -3.11776 D47 -1.05053 0.00000 0.00003 -0.00000 0.00003 -1.05050 D48 -0.03146 0.00000 0.00001 0.00013 0.00014 -0.03132 D49 -3.13955 0.00000 0.00004 0.00016 0.00020 -3.13935 D50 2.04318 0.00000 0.00001 0.00027 0.00028 2.04346 D51 -1.06490 0.00000 0.00003 0.00031 0.00034 -1.06457 D52 -2.12678 -0.00000 0.00001 0.00022 0.00023 -2.12656 D53 1.04831 -0.00000 0.00003 0.00025 0.00028 1.04860 D54 0.99091 -0.00000 0.00004 0.00018 0.00022 0.99113 D55 3.08910 -0.00000 0.00005 0.00015 0.00020 3.08930 D56 -1.09656 -0.00000 0.00004 0.00027 0.00031 -1.09625 D57 -1.14297 0.00000 0.00003 0.00047 0.00050 -1.14247 D58 0.95522 0.00000 0.00004 0.00044 0.00048 0.95570 D59 3.05275 0.00000 0.00003 0.00056 0.00059 3.05334 D60 3.06954 -0.00000 0.00003 0.00034 0.00037 3.06992 D61 -1.11545 -0.00000 0.00004 0.00031 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0.00012 0.00011 -0.01241 D80 3.10822 -0.00000 0.00001 -0.00023 -0.00022 3.10800 D81 -3.13129 -0.00000 0.00001 -0.00021 -0.00020 -3.13149 D82 0.00515 -0.00000 0.00001 -0.00025 -0.00023 0.00491 D83 0.00936 -0.00000 -0.00000 0.00000 0.00000 0.00937 D84 -3.13739 0.00000 0.00000 -0.00004 -0.00003 -3.13742 D85 0.00666 0.00000 0.00000 -0.00014 -0.00013 0.00653 D86 3.13845 -0.00000 0.00001 -0.00027 -0.00026 3.13819 D87 -3.11430 0.00000 -0.00001 0.00021 0.00020 -3.11410 D88 0.01749 0.00000 -0.00000 0.00008 0.00007 0.01757 D89 3.14112 -0.00000 0.00000 -0.00024 -0.00023 3.14089 D90 0.00251 -0.00000 0.00000 0.00003 0.00003 0.00253 D91 0.00926 -0.00000 -0.00000 -0.00010 -0.00011 0.00915 D92 -3.12936 -0.00000 -0.00001 0.00016 0.00016 -3.12920 D93 3.13895 0.00000 -0.00001 0.00036 0.00035 3.13930 D94 -0.00106 0.00000 -0.00001 0.00023 0.00022 -0.00084 D95 -0.00562 0.00000 -0.00001 0.00009 0.00009 -0.00554 D96 3.13755 0.00000 -0.00001 -0.00003 -0.00004 3.13751 D97 -0.00038 0.00000 0.00001 -0.00011 -0.00010 -0.00049 D98 -3.13678 -0.00000 0.00000 -0.00007 -0.00007 -3.13684 D99 3.13962 -0.00000 0.00001 0.00002 0.00002 3.13964 D100 0.00323 -0.00000 0.00000 0.00006 0.00006 0.00329 D101 -3.11103 0.00000 0.00003 0.00006 0.00010 -3.11094 D102 0.01924 0.00000 0.00002 -0.00006 -0.00003 0.01921 D103 -0.00132 -0.00000 0.00001 0.00003 0.00004 -0.00128 D104 3.12895 -0.00000 -0.00000 -0.00009 -0.00009 3.12886 D105 -0.02424 0.00000 -0.00003 0.00025 0.00023 -0.02402 D106 3.10848 -0.00000 -0.00003 -0.00004 -0.00007 3.10840 D107 -3.13342 0.00000 -0.00000 0.00028 0.00028 -3.13314 D108 -0.00070 0.00000 -0.00001 -0.00001 -0.00002 -0.00072 D109 -3.14079 0.00000 -0.00002 -0.00010 -0.00012 -3.14091 D110 0.00246 0.00000 -0.00001 -0.00004 -0.00005 0.00241 D111 0.01220 0.00000 -0.00000 0.00002 0.00001 0.01221 D112 -3.12774 0.00000 0.00001 0.00008 0.00009 -3.12765 D113 -3.14142 0.00000 0.00001 0.00009 0.00009 -3.14132 D114 -0.00177 -0.00000 0.00000 0.00011 0.00011 -0.00166 D115 -0.00148 0.00000 -0.00000 0.00002 0.00002 -0.00146 D116 3.13816 -0.00000 -0.00001 0.00005 0.00004 3.13820 D117 -0.00055 -0.00000 0.00001 0.00000 0.00001 -0.00054 D118 3.14123 -0.00000 -0.00000 0.00001 0.00000 3.14123 D119 -3.14016 0.00000 0.00001 -0.00002 -0.00001 -3.14017 D120 0.00162 -0.00000 0.00000 -0.00002 -0.00002 0.00160 D121 3.13450 -0.00000 -0.00001 -0.00030 -0.00030 3.13420 D122 0.00165 0.00000 -0.00000 -0.00001 -0.00001 0.00164 D123 -0.00727 -0.00000 0.00000 -0.00030 -0.00030 -0.00757 D124 -3.14012 0.00000 0.00001 -0.00001 -0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.004209 0.000006 NO RMS Displacement 0.000825 0.000004 NO Predicted change in Energy=-7.459800D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003798 7.876738 6.631013 2 9 0 -2.036618 10.799704 2.859964 3 9 0 2.342188 9.516878 -0.057487 4 8 0 1.068116 8.393689 4.422379 5 7 0 1.132174 11.115687 5.113081 6 7 0 2.111007 10.809487 5.993344 7 7 0 2.806116 12.409948 4.558043 8 7 0 -0.505798 7.375104 6.474750 9 7 0 3.790475 4.383788 12.017563 10 6 0 3.087544 11.611514 5.621265 11 6 0 1.571543 12.064585 4.263799 12 6 0 -0.112843 10.386562 5.120521 13 6 0 -0.074052 9.166158 4.164484 14 6 0 -1.363507 8.304768 4.346864 15 6 0 -1.347206 7.084686 3.417916 16 6 0 -1.492655 7.846379 5.774278 17 6 0 -2.215637 7.206969 8.006634 18 6 0 -0.890340 7.013055 7.750460 19 6 0 3.003924 4.832803 11.298183 20 6 0 0.112306 6.461176 8.677083 21 6 0 -0.128857 6.400386 10.052819 22 6 0 0.813037 5.865905 10.913794 23 6 0 2.024566 5.386915 10.408046 24 6 0 2.279869 5.452859 9.036489 25 6 0 1.329828 5.986136 8.182290 26 6 0 0.038755 9.657990 2.727376 27 6 0 1.154938 9.346056 1.957194 28 6 0 1.257252 9.832014 0.665144 29 6 0 0.283546 10.631592 0.093105 30 6 0 -0.835229 10.951139 0.852020 31 6 0 -0.934329 10.461959 2.140490 32 1 0 4.036648 11.627369 6.137424 33 1 0 0.962567 12.461751 3.464302 34 1 0 0.963957 8.013459 5.312688 35 1 0 -2.225074 8.931210 4.106054 36 1 0 -2.763330 6.976099 8.907312 37 1 0 -1.054027 6.792124 10.460599 38 1 0 0.621732 5.824323 11.979845 39 1 0 3.221702 5.084295 8.646704 40 1 0 1.523148 6.034546 7.117854 41 1 0 1.941773 8.734169 2.376065 42 1 0 0.407720 10.991627 -0.920696 43 1 0 -1.632326 11.572789 0.462471 44 1 0 -0.928275 11.056216 4.845558 45 1 0 -0.262268 10.049763 6.145746 46 1 0 -0.449682 6.493436 3.604481 47 1 0 -2.225928 6.458814 3.588142 48 1 0 -1.344014 7.398391 2.372510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.868262 0.000000 3 F 8.718122 5.415820 0.000000 4 O 4.661093 4.227223 4.791034 0.000000 5 N 5.468197 3.900977 5.545727 2.808993 0.000000 6 N 5.930335 5.198169 6.191675 3.064577 1.351568 7 N 7.655215 5.378516 5.467010 4.378285 2.187524 8 N 2.552658 5.209412 7.440990 2.779739 4.304539 9 N 9.347608 12.608751 13.200492 9.009849 10.002845 10 C 7.216135 5.877147 6.098465 3.983694 2.080280 11 C 6.638939 4.073021 5.075255 3.708646 1.347120 12 C 4.115632 2.996951 5.796145 2.419423 1.442825 13 C 4.041013 2.867387 4.877116 1.402770 2.481024 14 C 2.844486 2.981385 5.882150 2.434420 3.836245 15 C 3.700761 3.819418 5.621887 2.925101 5.026916 16 C 1.737374 4.184645 7.176773 2.946986 4.244441 17 C 1.721082 6.279173 9.546701 5.003821 5.904114 18 C 2.542797 6.290439 8.813762 4.100954 5.279955 19 C 8.193946 11.498457 12.301613 7.981475 9.012967 20 C 3.987521 7.568326 9.518529 4.769768 5.950354 21 C 4.706767 8.644693 10.864478 6.091622 6.944443 22 C 6.078972 9.865449 11.663486 6.970884 7.830091 23 C 6.763849 10.137310 11.255437 6.766366 7.851870 24 C 6.291156 9.239603 9.960950 5.604181 6.984122 25 C 4.976058 7.926572 9.021360 4.472330 5.980920 26 C 5.260072 2.372396 3.616792 2.351823 3.002005 27 C 6.426396 3.621341 2.344714 2.644178 3.618250 28 C 7.587572 4.074707 1.341116 4.027575 4.631156 29 C 7.819213 3.614821 2.345906 4.936231 5.114164 30 C 6.895752 2.344804 3.602817 4.786516 4.696210 31 C 5.579504 1.358954 4.057073 3.673491 3.678871 32 H 7.992418 6.950635 6.760347 4.712774 3.122029 33 H 6.839770 3.481772 4.793603 4.180691 2.135211 34 H 4.183271 4.773098 5.744438 0.973691 3.113191 35 H 2.844950 2.253780 6.207895 3.351729 4.130031 36 H 2.459780 7.191557 10.624947 6.066644 6.834276 37 H 4.432124 8.648458 11.383703 6.597621 7.215859 38 H 6.779888 10.723501 12.707962 7.994761 8.683982 39 H 7.114605 9.685153 9.807358 5.782296 7.295910 40 H 4.911611 7.314936 8.017667 3.610845 5.476310 41 H 6.580155 4.508679 2.587497 2.250911 3.717302 42 H 8.852644 4.506108 2.581120 5.977780 6.078379 43 H 7.320699 2.551290 4.504874 5.751515 5.429509 44 H 4.195799 2.288407 6.091415 3.354655 2.078595 45 H 3.531786 3.808818 6.748871 2.735415 2.036434 46 H 4.194870 4.649367 5.508697 2.565859 5.113057 47 H 3.445962 4.405611 6.596215 3.910297 5.940434 48 H 4.595492 3.505174 4.897035 3.318276 5.240279 6 7 8 9 10 6 N 0.000000 7 N 2.259368 0.000000 8 N 4.344468 6.323938 0.000000 9 N 8.966685 11.001484 7.624218 0.000000 10 C 1.317313 1.359095 5.620295 9.677126 0.000000 11 C 2.204000 1.315304 5.585238 11.137287 2.084765 12 C 2.426148 3.595941 3.325241 9.941749 3.463196 13 C 3.289337 4.355735 2.954929 9.973790 4.254135 14 C 4.588764 5.855156 2.475447 10.038787 5.689510 15 C 5.697913 6.848970 3.183794 10.375189 6.709242 16 C 4.670586 6.386299 1.298710 8.881419 5.931094 17 C 5.979241 8.011353 2.301844 7.754436 7.294774 18 C 5.148635 7.278858 1.380720 6.857933 6.442272 19 C 8.041105 10.143064 6.484362 1.156626 8.842246 20 C 5.486808 7.720815 2.463247 5.385469 6.687006 21 C 6.398164 8.655719 3.727564 4.825770 7.559085 22 C 7.094685 9.337689 4.870536 3.504299 8.136109 23 C 6.992951 9.173678 5.081974 2.591378 7.923941 24 C 6.163012 8.290628 4.244699 3.508796 7.088380 25 C 5.354105 7.521965 2.866085 4.830282 6.425986 26 C 4.035681 4.310789 4.421641 11.322552 4.635296 27 C 4.398432 4.344909 5.201058 11.523072 4.721513 28 C 5.483983 4.919287 6.549525 12.844369 5.574920 29 C 6.179327 5.427853 7.207855 13.911374 6.275604 30 C 5.927359 5.396492 6.671705 13.754875 6.210470 31 C 4.923345 4.861086 5.338363 12.522959 5.441758 32 H 2.097089 2.149671 6.231321 9.333065 1.080495 33 H 3.231864 2.144208 6.090392 12.099952 3.144983 34 H 3.097868 4.826195 1.979410 8.131363 4.189373 35 H 5.088358 6.133416 3.314830 10.929678 6.140342 36 H 6.851659 8.914123 3.342606 7.703642 8.155851 37 H 6.790656 9.016697 4.065392 5.629691 7.987383 38 H 7.931456 10.159977 5.829435 3.481020 8.944459 39 H 6.407167 8.399706 4.884613 3.489542 7.195545 40 H 4.940664 6.988877 2.515412 5.645611 5.982449 41 H 4.173762 4.361132 4.963555 10.737877 4.485893 42 H 7.123083 6.146586 8.282897 14.916606 7.096688 43 H 6.722033 6.097074 7.418701 14.649527 6.992269 44 H 3.258148 3.982579 4.047634 10.873158 4.127576 45 H 2.496566 4.184048 2.705800 9.110776 3.733013 46 H 5.558066 6.820163 3.003154 9.654507 6.540192 47 H 6.597148 7.853545 3.482950 10.562101 7.675734 48 H 6.056665 6.864098 4.187066 11.334807 6.924126 11 12 13 14 15 11 C 0.000000 12 C 2.527229 0.000000 13 C 3.334475 1.550773 0.000000 14 C 4.770497 2.548838 1.561393 0.000000 15 C 5.833867 3.914704 2.551630 1.533562 0.000000 16 C 5.428086 2.963749 2.519065 1.504763 2.480680 17 C 7.207495 4.781339 4.815280 3.914742 4.671773 18 C 6.613292 4.347601 4.261620 3.671087 4.357155 19 C 10.189845 8.872541 8.896154 8.913464 9.279112 20 C 7.280428 5.301743 5.264523 4.932306 5.493430 21 C 8.275703 6.341721 6.505766 6.140762 6.780455 22 C 9.122576 7.406457 7.565169 7.335528 7.895585 23 C 9.085609 7.584386 7.594007 7.531988 7.944381 24 C 8.185061 6.738049 6.562466 6.587879 6.883814 25 C 7.236058 5.551529 5.312832 5.228824 5.574278 26 C 3.240638 2.506181 1.523122 2.533828 3.003269 27 C 3.589482 3.563223 2.532767 3.624550 3.675354 28 C 4.246583 4.694153 3.802777 4.770316 4.680680 29 C 4.594246 5.048968 4.341832 5.120680 5.127794 30 C 4.321174 4.365855 3.839006 4.415461 4.668555 31 C 3.654620 3.092105 2.552592 3.115405 3.634317 32 H 3.127039 4.448816 5.181496 6.588433 7.550998 33 H 1.080643 2.864608 3.525020 4.844589 5.852353 34 H 4.228587 2.613053 1.929909 2.536684 3.129578 35 H 4.925162 2.758390 2.164604 1.092116 2.157275 36 H 8.139166 5.744226 5.875627 4.952025 5.670156 37 H 8.549432 6.505555 6.799812 6.305682 7.054851 38 H 9.968971 8.270668 8.528296 8.267780 8.875351 39 H 8.405791 7.187989 6.900282 7.062876 7.226113 40 H 6.671532 5.060222 4.591343 4.600551 4.799090 41 H 3.846073 3.805770 2.729213 3.872119 3.824085 42 H 5.420767 6.093718 5.424343 6.172815 6.096516 43 H 4.995672 5.041170 4.682413 5.083378 5.381358 44 H 2.757597 1.090400 2.183089 2.829945 4.241075 45 H 3.311208 1.089426 2.177518 2.737464 4.172509 46 H 5.963032 4.191453 2.756474 2.160355 1.090841 47 H 6.804555 4.715986 3.506060 2.174161 1.092174 48 H 5.818145 4.242231 2.819393 2.172551 1.091465 16 17 18 19 20 16 C 0.000000 17 C 2.432069 0.000000 18 C 2.227669 1.363686 0.000000 19 C 7.733976 6.611715 5.701327 0.000000 20 C 3.594573 2.534763 1.472582 4.228856 0.000000 21 C 4.717706 3.031847 2.501215 3.717871 1.398036 22 C 5.971023 4.407141 3.771488 2.452558 2.418316 23 C 6.315981 5.201797 4.266588 1.434756 2.794103 24 C 5.531988 4.934275 3.760094 2.454381 2.417479 25 C 4.150353 3.753879 2.483985 3.720426 1.397441 26 C 3.861445 6.241822 5.752414 10.272944 6.754556 27 C 4.881486 7.247909 6.571757 10.537660 7.386915 28 C 6.132535 8.535180 7.922145 11.878741 8.767246 29 C 6.571760 8.977634 8.550258 12.906595 9.544966 30 C 5.856652 8.192243 7.943553 12.700215 9.071339 31 C 4.511918 6.829960 6.585487 11.448169 7.734904 32 H 6.708274 7.881938 6.940388 8.594538 6.967056 33 H 5.715397 7.638488 7.175842 11.123744 7.993930 34 H 2.505180 4.244713 3.222105 7.078431 3.801848 35 H 2.120441 4.264695 4.329265 9.791123 5.697255 36 H 3.491118 1.079115 2.201764 6.600849 2.930432 37 H 4.823427 2.746520 2.724051 4.583389 2.156569 38 H 6.860641 5.074325 4.646196 2.668823 3.401961 39 H 6.172933 5.871975 4.629499 2.672268 3.400746 40 H 3.766032 4.017837 2.680036 4.594783 2.145619 41 H 4.912363 7.163777 6.314049 9.795560 6.943793 42 H 7.637191 10.045042 9.628237 13.927397 10.617420 43 H 6.490064 8.735847 8.628818 13.576998 9.831183 44 H 3.388820 5.144551 4.978660 9.789251 6.072708 45 H 2.550831 3.919187 3.491587 8.026973 4.407485 46 H 2.761571 4.796528 4.201587 8.595240 5.103740 47 H 2.691137 4.481397 4.406344 9.457272 5.600416 48 H 3.434359 5.704361 5.410791 10.254484 6.538110 21 22 23 24 25 21 C 0.000000 22 C 1.383515 0.000000 23 C 2.406355 1.397503 0.000000 24 C 2.780773 2.417949 1.396674 0.000000 25 C 2.407954 2.782560 2.407430 1.384420 0.000000 26 C 8.018864 9.055211 9.009895 7.906366 6.701153 27 C 8.710008 9.615041 9.372724 8.157136 7.076119 28 C 10.090878 10.998280 10.736472 9.502745 8.444141 29 C 10.829086 11.835516 11.701958 10.525621 9.386687 30 C 10.288976 11.393669 11.421763 10.340235 9.114362 31 C 8.930292 10.057229 10.142170 9.109168 7.852562 32 H 7.746167 8.148610 7.824957 7.043822 6.582694 33 H 9.018864 9.951004 9.969791 9.050366 8.020466 34 H 5.124948 6.000596 5.829777 4.706909 3.532494 35 H 6.794351 8.060492 8.386691 7.530115 6.158448 36 H 2.929860 4.248400 5.263236 5.269801 4.273128 37 H 1.084289 2.132885 3.384540 3.864788 3.394565 38 H 2.146779 1.083878 2.151702 3.398640 3.866395 39 H 3.864648 3.398864 2.151055 1.083891 2.146669 40 H 3.387769 3.865470 3.390606 2.142929 1.082931 41 H 8.286531 9.077102 8.701936 7.432533 6.452783 42 H 11.907369 12.903196 12.742347 11.546793 10.429265 43 H 10.999497 12.156417 12.269978 11.237108 9.979010 44 H 7.030747 8.172820 8.473579 7.697643 6.475996 45 H 5.347987 6.433912 6.718554 5.995864 4.816154 46 H 6.456985 7.444079 7.323578 6.167654 4.937646 47 H 6.796555 7.953114 8.107204 7.141333 5.828638 48 H 7.839628 8.941751 8.942215 7.831107 6.549613 26 27 28 29 30 26 C 0.000000 27 C 1.391527 0.000000 28 C 2.401629 1.384203 0.000000 29 C 2.819080 2.426264 1.383712 0.000000 30 C 2.439886 2.785402 2.380303 1.389143 0.000000 31 C 1.392011 2.375683 2.715972 2.388259 1.381765 32 H 5.611598 5.566234 6.394857 7.184089 7.219970 33 H 3.042625 3.466402 3.851967 3.895578 3.512554 34 H 3.200674 3.615470 4.999282 5.878914 5.636009 35 H 2.748432 4.026683 4.977741 5.028741 4.074374 36 H 7.296288 8.323080 9.604929 10.016803 9.187288 37 H 8.319260 9.149316 10.513509 11.136227 10.472348 38 H 10.032200 10.636750 12.020313 12.826488 12.338374 39 H 8.129470 8.196564 9.492376 10.609870 10.565778 40 H 5.882947 6.142808 7.491924 8.486257 8.306354 41 H 2.144375 1.081188 2.145014 3.400271 3.866447 42 H 3.901687 3.398307 2.140396 1.082976 2.165429 43 H 3.404227 3.867994 3.379503 2.166299 1.083310 44 H 2.716041 3.950578 4.873506 4.922868 3.996003 45 H 3.453890 4.477460 5.691517 6.104991 5.400398 46 H 3.319982 3.664123 4.764391 5.476470 5.253171 47 H 4.013032 4.735653 5.661708 5.993732 5.440717 48 H 2.672783 3.195410 3.950215 4.277643 3.897791 31 32 33 34 35 31 C 0.000000 32 H 6.484155 0.000000 33 H 3.057755 4.158335 0.000000 34 H 4.434127 4.814765 4.817036 0.000000 35 H 2.805825 7.113712 4.799752 3.531027 0.000000 36 H 7.828560 8.691737 8.579105 5.281109 5.211934 37 H 9.094296 8.245266 9.228190 5.662589 6.806414 38 H 10.988262 8.914644 10.802134 7.025697 8.930489 39 H 9.408649 7.054958 9.294506 4.979265 8.067443 40 H 7.100375 6.209557 7.414288 2.736314 5.613445 41 H 3.363438 5.187189 4.004744 3.177939 4.516005 42 H 3.384155 7.961805 4.658040 6.930654 6.036981 43 H 2.129998 8.021554 4.066290 6.552413 4.539271 44 H 2.769579 5.161937 2.731058 3.613465 2.596961 45 H 4.082113 4.579256 3.808944 2.518760 3.043701 46 H 4.257620 7.273254 6.134728 2.688274 3.057178 47 H 4.448493 8.510737 6.798315 3.945421 2.526059 48 H 3.099536 7.810913 5.670092 3.788098 2.476081 36 37 38 39 40 36 H 0.000000 37 H 2.316951 0.000000 38 H 4.714413 2.460268 0.000000 39 H 6.282312 4.948612 4.291540 0.000000 40 H 4.739470 4.288321 4.949313 2.474964 0.000000 41 H 8.239295 8.837762 10.121378 7.367544 5.472456 42 H 11.080152 12.219100 13.898590 11.590954 9.509738 43 H 9.681119 11.097375 13.068111 11.517109 9.215382 44 H 6.042568 7.051736 8.981831 8.205783 6.032411 45 H 4.830007 5.464160 7.257583 6.561152 4.500519 46 H 5.805683 6.889180 8.470087 6.394432 4.055420 47 H 5.371216 6.979621 8.884392 7.560095 5.166666 48 H 6.700480 8.115962 9.931905 8.097303 5.709552 41 42 43 44 45 41 H 0.000000 42 H 4.279962 0.000000 43 H 4.949120 2.532330 0.000000 44 H 4.441562 5.919353 4.469226 0.000000 45 H 4.560601 7.160350 6.041215 1.773980 0.000000 46 H 3.499849 6.437864 6.088571 4.752714 4.374999 47 H 4.900622 6.914631 6.022866 4.939748 4.826201 48 H 3.546929 5.179298 4.599671 4.434918 4.736799 46 47 48 46 H 0.000000 47 H 1.776658 0.000000 48 H 1.771024 1.771536 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2337901 0.0735474 0.0655916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1742908203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.1331841924 Hartrees. 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-44707.chk" B after Tr= 0.000546 0.000232 -0.000203 Rot= 1.000000 -0.000007 0.000006 -0.000013 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827025 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000012959 0.000029269 0.000008864 2 9 0.000008890 -0.000033270 -0.000003503 3 9 0.000009927 -0.000007643 -0.000005371 4 8 0.000043192 0.000002167 -0.000025408 5 7 0.000060984 0.000064267 -0.000011513 6 7 0.000017603 -0.000049222 0.000036305 7 7 -0.000052276 -0.000051598 -0.000000641 8 7 -0.000004086 0.000021973 -0.000023541 9 7 -0.000020250 0.000030643 -0.000036957 10 6 -0.000023167 0.000024517 -0.000017832 11 6 0.000030966 0.000034199 -0.000042759 12 6 -0.000018328 -0.000003717 -0.000028403 13 6 -0.000026213 -0.000016383 -0.000009442 14 6 0.000028631 -0.000015968 0.000009434 15 6 0.000017985 0.000011344 0.000010038 16 6 -0.000048304 -0.000044233 0.000002996 17 6 -0.000043672 -0.000028399 -0.000006195 18 6 0.000042834 0.000015798 -0.000014250 19 6 -0.000017237 -0.000036242 0.000018207 20 6 0.000021447 -0.000004958 -0.000000024 21 6 0.000032413 -0.000001660 0.000023448 22 6 0.000002522 -0.000000624 -0.000016575 23 6 0.000027548 0.000013544 0.000015172 24 6 -0.000008378 0.000006222 0.000021647 25 6 0.000005969 -0.000020391 0.000007442 26 6 0.000004583 0.000007878 -0.000007223 27 6 -0.000006528 0.000006226 0.000005326 28 6 0.000003899 0.000000911 0.000005857 29 6 -0.000000473 -0.000005605 -0.000008371 30 6 -0.000009900 -0.000009953 0.000023933 31 6 -0.000025159 0.000041312 -0.000002546 32 1 -0.000016912 0.000002197 0.000002754 33 1 0.000006957 0.000000426 0.000026256 34 1 0.000002594 -0.000002562 0.000026965 35 1 -0.000019250 0.000009106 -0.000014630 36 1 -0.000014837 0.000002702 0.000007213 37 1 -0.000008929 -0.000004986 0.000005689 38 1 -0.000004881 -0.000001465 -0.000009486 39 1 -0.000009849 0.000004742 -0.000002265 40 1 -0.000000522 0.000003603 -0.000000098 41 1 0.000006034 -0.000007334 0.000002630 42 1 0.000003535 0.000002526 -0.000004585 43 1 0.000004807 -0.000000887 0.000004602 44 1 0.000000964 0.000008703 0.000008689 45 1 -0.000001541 -0.000004651 0.000028415 46 1 -0.000013120 0.000000557 -0.000009151 47 1 -0.000000424 0.000003456 0.000003033 48 1 -0.000003009 0.000003464 -0.000004147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064267 RMS 0.000020335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066362 RMS 0.000013563 Search for a local minimum. Step number 168 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 DE= 1.29D-07 DEPred=-7.46D-10 R=-1.73D+02 Trust test=-1.73D+02 RLast= 2.88D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00214 0.00259 0.00332 0.00398 0.00445 Eigenvalues --- 0.00710 0.00843 0.01034 0.01355 0.01393 Eigenvalues --- 0.01566 0.01687 0.01782 0.01827 0.01873 Eigenvalues --- 0.02000 0.02055 0.02099 0.02162 0.02165 Eigenvalues --- 0.02185 0.02205 0.02227 0.02259 0.02298 Eigenvalues --- 0.02365 0.02467 0.02500 0.02529 0.02713 Eigenvalues --- 0.03155 0.03280 0.03682 0.04233 0.04541 Eigenvalues --- 0.04706 0.04884 0.05149 0.05375 0.05520 Eigenvalues --- 0.05603 0.05638 0.06116 0.06577 0.07112 Eigenvalues --- 0.07757 0.08075 0.08900 0.09421 0.12113 Eigenvalues --- 0.12338 0.13090 0.13859 0.14487 0.14772 Eigenvalues --- 0.14803 0.15013 0.15257 0.15576 0.15645 Eigenvalues --- 0.15844 0.15906 0.16065 0.16218 0.17626 Eigenvalues --- 0.17808 0.18976 0.19409 0.19808 0.20166 Eigenvalues --- 0.20992 0.21171 0.21870 0.22234 0.22386 Eigenvalues --- 0.22758 0.22787 0.23053 0.23364 0.23829 Eigenvalues --- 0.24148 0.24883 0.25144 0.25931 0.26675 Eigenvalues --- 0.26888 0.28041 0.28410 0.30021 0.30594 Eigenvalues --- 0.31820 0.32570 0.33119 0.33795 0.34240 Eigenvalues --- 0.34393 0.34637 0.34927 0.35223 0.35506 Eigenvalues --- 0.35558 0.35636 0.35801 0.35919 0.36015 Eigenvalues --- 0.36262 0.36487 0.36754 0.37037 0.37637 Eigenvalues --- 0.37866 0.38245 0.39243 0.39559 0.41377 Eigenvalues --- 0.42344 0.42681 0.42734 0.43731 0.44523 Eigenvalues --- 0.45517 0.45954 0.46531 0.47292 0.47423 Eigenvalues --- 0.48445 0.48812 0.49492 0.49964 0.51009 Eigenvalues --- 0.52977 0.53734 0.55029 0.55897 0.59017 Eigenvalues --- 0.61076 0.63597 1.29319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-2.59041636D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. 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=T Rises=F RFO-DIIS coefs: 0.01297 0.94227 0.02352 0.02124 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00080461 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28316 -0.00001 -0.00005 -0.00000 -0.00005 3.28311 R2 3.25237 -0.00000 -0.00001 0.00000 -0.00001 3.25236 R3 2.56805 -0.00002 -0.00006 -0.00000 -0.00006 2.56799 R4 2.53434 0.00001 0.00002 0.00000 0.00002 2.53436 R5 2.65085 0.00004 0.00010 -0.00000 0.00010 2.65095 R6 1.84001 0.00003 0.00004 -0.00000 0.00003 1.84004 R7 2.55409 0.00001 0.00005 -0.00000 0.00005 2.55414 R8 2.54569 0.00000 0.00001 0.00000 0.00001 2.54570 R9 2.72654 0.00003 0.00011 0.00000 0.00011 2.72666 R10 2.48936 -0.00001 0.00000 -0.00000 0.00000 2.48936 R11 2.56832 -0.00001 -0.00005 -0.00000 -0.00005 2.56826 R12 2.48557 -0.00007 -0.00010 -0.00000 -0.00010 2.48546 R13 2.45421 -0.00000 -0.00000 0.00000 -0.00000 2.45421 R14 2.60918 0.00002 0.00003 -0.00000 0.00003 2.60921 R15 2.18571 -0.00005 -0.00004 -0.00000 -0.00004 2.18567 R16 2.04184 -0.00001 -0.00003 -0.00000 -0.00003 2.04181 R17 2.04212 -0.00002 -0.00006 -0.00000 -0.00006 2.04206 R18 2.93054 0.00002 0.00005 -0.00000 0.00005 2.93059 R19 2.06056 0.00000 0.00001 0.00000 0.00002 2.06057 R20 2.05872 0.00003 0.00009 0.00000 0.00009 2.05881 R21 2.95061 0.00002 -0.00003 0.00000 -0.00003 2.95057 R22 2.87828 -0.00001 0.00000 0.00000 0.00000 2.87829 R23 2.89801 -0.00002 -0.00004 -0.00000 -0.00004 2.89797 R24 2.84359 0.00001 0.00000 0.00000 0.00000 2.84359 R25 2.06380 0.00002 0.00005 0.00000 0.00006 2.06386 R26 2.06139 -0.00001 -0.00003 -0.00000 -0.00003 2.06136 R27 2.06391 -0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06257 0.00000 0.00001 0.00000 0.00001 2.06258 R29 2.57699 0.00005 0.00011 0.00000 0.00011 2.57710 R30 2.03923 0.00001 0.00003 0.00000 0.00003 2.03926 R31 2.78278 0.00004 0.00008 0.00000 0.00008 2.78286 R32 2.71130 -0.00003 -0.00009 -0.00000 -0.00009 2.71120 R33 2.64191 0.00001 0.00004 0.00000 0.00004 2.64195 R34 2.64078 -0.00001 -0.00002 0.00000 -0.00002 2.64076 R35 2.61446 -0.00002 -0.00006 -0.00000 -0.00006 2.61441 R36 2.04901 0.00001 0.00002 0.00000 0.00002 2.04903 R37 2.64090 -0.00002 -0.00003 -0.00000 -0.00003 2.64086 R38 2.04823 -0.00001 -0.00002 -0.00000 -0.00002 2.04821 R39 2.63933 -0.00002 -0.00004 -0.00000 -0.00004 2.63929 R40 2.61617 -0.00001 -0.00001 -0.00000 -0.00001 2.61616 R41 2.04826 -0.00001 -0.00002 -0.00000 -0.00002 2.04824 R42 2.04644 0.00000 0.00000 -0.00000 0.00000 2.04644 R43 2.62961 -0.00000 -0.00003 -0.00000 -0.00003 2.62958 R44 2.63052 -0.00001 0.00002 0.00000 0.00002 2.63054 R45 2.61576 -0.00000 0.00001 -0.00000 0.00001 2.61577 R46 2.04315 0.00001 0.00002 -0.00000 0.00002 2.04317 R47 2.61484 0.00001 0.00001 0.00000 0.00001 2.61484 R48 2.62510 0.00002 0.00005 0.00000 0.00005 2.62515 R49 2.04653 0.00001 0.00001 0.00000 0.00001 2.04654 R50 2.61116 -0.00002 -0.00005 0.00000 -0.00005 2.61111 R51 2.04716 -0.00001 -0.00001 0.00000 -0.00001 2.04715 A1 1.55982 0.00001 0.00001 0.00000 0.00001 1.55983 A2 1.87134 0.00000 -0.00005 0.00000 -0.00005 1.87129 A3 1.91131 0.00003 0.00008 0.00000 0.00008 1.91139 A4 2.10260 -0.00003 -0.00011 -0.00000 -0.00011 2.10248 A5 2.26614 -0.00000 0.00001 0.00000 0.00001 2.26616 A6 1.78747 -0.00005 -0.00011 -0.00000 -0.00011 1.78736 A7 1.78760 0.00002 0.00006 -0.00000 0.00006 1.78766 A8 1.96260 0.00000 -0.00000 0.00000 -0.00000 1.96260 A9 2.00991 0.00002 0.00004 0.00000 0.00004 2.00995 A10 2.12371 -0.00002 -0.00006 -0.00000 -0.00006 2.12365 A11 2.14955 -0.00000 0.00002 0.00000 0.00002 2.14956 A12 1.92843 -0.00002 -0.00007 -0.00000 -0.00007 1.92835 A13 2.14303 0.00001 0.00000 0.00000 0.00000 2.14303 A14 2.21173 0.00001 0.00007 0.00000 0.00007 2.21180 A15 1.95296 -0.00002 -0.00005 0.00000 -0.00004 1.95291 A16 1.91097 -0.00000 -0.00004 -0.00000 -0.00004 1.91093 A17 1.85400 0.00000 -0.00002 0.00000 -0.00002 1.85398 A18 1.92469 0.00002 0.00011 -0.00000 0.00011 1.92479 A19 1.91803 0.00001 0.00002 -0.00000 0.00002 1.91805 A20 1.90138 -0.00001 -0.00003 -0.00000 -0.00003 1.90135 A21 1.91813 -0.00002 -0.00006 -0.00000 -0.00006 1.91807 A22 1.92532 0.00002 0.00010 0.00000 0.00010 1.92542 A23 1.86605 0.00000 -0.00003 -0.00000 -0.00003 1.86601 A24 1.91929 0.00002 0.00011 0.00000 0.00011 1.91940 A25 1.90647 0.00000 -0.00010 0.00000 -0.00010 1.90637 A26 1.92785 -0.00003 -0.00003 -0.00000 -0.00003 1.92782 A27 1.93840 -0.00001 -0.00002 0.00000 -0.00002 1.93838 A28 1.92809 0.00004 0.00020 -0.00000 0.00020 1.92829 A29 1.88525 -0.00001 -0.00002 -0.00000 -0.00002 1.88523 A30 1.91045 -0.00001 0.00005 -0.00000 0.00005 1.91050 A31 1.90834 -0.00000 -0.00019 -0.00000 -0.00019 1.90815 A32 1.89251 -0.00001 -0.00003 0.00000 -0.00003 1.89248 A33 1.91385 0.00002 0.00013 0.00000 0.00014 1.91399 A34 1.93152 -0.00001 -0.00007 -0.00000 -0.00007 1.93145 A35 1.93002 -0.00000 -0.00003 0.00000 -0.00003 1.93000 A36 1.90151 -0.00000 -0.00002 -0.00000 -0.00002 1.90149 A37 1.89356 -0.00000 0.00002 0.00000 0.00002 1.89358 A38 1.89267 0.00000 -0.00004 -0.00000 -0.00004 1.89263 A39 1.98373 0.00001 0.00003 0.00000 0.00003 1.98376 A40 2.13779 0.00000 0.00001 0.00000 0.00001 2.13780 A41 2.16152 -0.00001 -0.00003 -0.00000 -0.00004 2.16148 A42 1.92863 -0.00000 -0.00001 -0.00000 -0.00001 1.92862 A43 2.11524 -0.00001 -0.00011 0.00000 -0.00011 2.11514 A44 2.23906 0.00001 0.00012 0.00000 0.00012 2.23918 A45 1.98991 -0.00001 -0.00003 0.00000 -0.00003 1.98988 A46 2.08293 0.00003 0.00010 0.00000 0.00010 2.08302 A47 2.21029 -0.00001 -0.00007 -0.00000 -0.00007 2.21023 A48 2.11537 -0.00000 -0.00000 0.00000 -0.00000 2.11537 A49 2.09187 0.00002 0.00006 -0.00000 0.00006 2.09193 A50 2.07594 -0.00001 -0.00006 0.00000 -0.00006 2.07588 A51 2.10801 0.00001 0.00003 -0.00000 0.00003 2.10804 A52 2.09620 0.00000 0.00003 -0.00000 0.00003 2.09622 A53 2.07879 -0.00001 -0.00005 0.00000 -0.00005 2.07874 A54 2.09140 0.00000 0.00002 0.00000 0.00002 2.09142 A55 2.10219 -0.00001 -0.00006 -0.00000 -0.00006 2.10213 A56 2.08956 0.00000 0.00004 0.00000 0.00004 2.08960 A57 2.09394 0.00001 0.00008 0.00000 0.00008 2.09402 A58 2.09753 -0.00000 -0.00003 -0.00000 -0.00003 2.09750 A59 2.09171 -0.00000 -0.00005 -0.00000 -0.00005 2.09166 A60 2.09285 0.00001 0.00005 0.00000 0.00005 2.09290 A61 2.08970 0.00000 0.00003 0.00000 0.00003 2.08973 A62 2.10063 -0.00001 -0.00008 -0.00000 -0.00008 2.10055 A63 2.10640 -0.00000 -0.00000 -0.00000 -0.00000 2.10640 A64 2.08100 -0.00000 -0.00001 -0.00000 -0.00001 2.08099 A65 2.09577 0.00000 0.00001 0.00000 0.00001 2.09578 A66 2.10510 0.00000 -0.00002 -0.00000 -0.00002 2.10508 A67 2.13238 -0.00002 -0.00004 0.00000 -0.00004 2.13234 A68 2.04524 0.00002 0.00006 0.00000 0.00006 2.04530 A69 2.09119 -0.00000 -0.00001 0.00000 -0.00001 2.09118 A70 2.09000 0.00000 0.00001 -0.00000 0.00001 2.09001 A71 2.10194 0.00000 0.00000 0.00000 0.00000 2.10194 A72 2.07174 -0.00000 -0.00001 0.00000 -0.00001 2.07174 A73 2.07407 0.00001 0.00003 0.00000 0.00003 2.07411 A74 2.13737 -0.00001 -0.00002 -0.00000 -0.00002 2.13734 A75 2.06440 0.00000 0.00001 -0.00000 0.00001 2.06441 A76 2.09258 -0.00000 -0.00001 0.00000 -0.00001 2.09257 A77 2.12621 0.00000 0.00000 -0.00000 0.00000 2.12621 A78 2.07802 0.00000 0.00002 0.00000 0.00002 2.07805 A79 2.12721 0.00000 -0.00002 -0.00000 -0.00002 2.12719 A80 2.07796 -0.00000 -0.00000 0.00000 -0.00000 2.07795 A81 2.07985 -0.00002 -0.00005 0.00000 -0.00005 2.07980 A82 2.05316 0.00003 0.00011 0.00000 0.00011 2.05327 A83 2.15015 -0.00001 -0.00005 -0.00000 -0.00006 2.15009 A84 3.13919 0.00002 0.00031 0.00000 0.00031 3.13950 A85 3.14493 -0.00003 -0.00039 -0.00001 -0.00039 3.14453 D1 -0.00050 -0.00002 -0.00037 -0.00001 -0.00038 -0.00088 D2 3.12350 -0.00001 -0.00018 0.00000 -0.00017 3.12333 D3 0.00750 0.00002 0.00036 0.00000 0.00036 0.00786 D4 -3.11154 0.00000 -0.00004 0.00000 -0.00003 -3.11158 D5 1.15858 0.00001 -0.00030 0.00000 -0.00030 1.15828 D6 -0.96054 -0.00002 -0.00047 -0.00000 -0.00047 -0.96101 D7 -3.05740 -0.00000 -0.00047 0.00000 -0.00047 -3.05787 D8 0.00885 0.00001 0.00012 -0.00000 0.00012 0.00897 D9 3.07350 0.00000 -0.00015 -0.00000 -0.00015 3.07335 D10 -0.01106 -0.00000 -0.00005 0.00000 -0.00005 -0.01112 D11 3.13129 0.00000 0.00025 0.00000 0.00026 3.13155 D12 -3.06627 0.00000 0.00026 0.00001 0.00026 -3.06601 D13 0.07608 0.00001 0.00056 0.00001 0.00057 0.07665 D14 -1.59081 0.00000 0.00029 0.00001 0.00030 -1.59051 D15 2.55298 -0.00000 0.00021 0.00001 0.00022 2.55320 D16 0.50236 0.00000 0.00028 0.00001 0.00029 0.50265 D17 1.45628 0.00000 -0.00004 0.00001 -0.00003 1.45625 D18 -0.68311 -0.00000 -0.00012 0.00001 -0.00011 -0.68322 D19 -2.73373 0.00000 -0.00005 0.00001 -0.00004 -2.73377 D20 -0.00414 -0.00001 -0.00015 0.00000 -0.00015 -0.00429 D21 3.13095 -0.00001 -0.00021 -0.00001 -0.00021 3.13073 D22 -0.00220 0.00001 0.00013 -0.00000 0.00013 -0.00208 D23 -3.13718 0.00001 0.00018 0.00001 0.00019 -3.13699 D24 0.00785 -0.00001 -0.00004 -0.00000 -0.00004 0.00781 D25 -3.13454 -0.00001 -0.00036 -0.00000 -0.00036 -3.13491 D26 -0.00664 0.00001 0.00028 0.00001 0.00029 -0.00636 D27 -3.13037 0.00000 0.00008 -0.00000 0.00008 -3.13030 D28 0.01277 0.00000 0.00001 -0.00000 0.00000 0.01277 D29 -3.13967 -0.00000 -0.00021 -0.00001 -0.00021 -3.13988 D30 0.88827 -0.00001 0.00002 -0.00000 0.00002 0.88829 D31 3.01099 0.00002 0.00018 0.00000 0.00018 3.01117 D32 -1.15383 -0.00000 0.00015 0.00000 0.00015 -1.15368 D33 3.01983 -0.00001 0.00002 -0.00000 0.00001 3.01984 D34 -1.14063 0.00002 0.00017 0.00000 0.00017 -1.14046 D35 0.97773 -0.00001 0.00014 -0.00000 0.00014 0.97788 D36 -1.16699 -0.00001 0.00006 -0.00001 0.00006 -1.16693 D37 0.95574 0.00002 0.00022 -0.00000 0.00022 0.95596 D38 3.07410 -0.00000 0.00019 -0.00000 0.00019 3.07429 D39 -1.01715 -0.00001 -0.00029 0.00000 -0.00028 -1.01743 D40 1.10619 -0.00000 -0.00010 0.00000 -0.00010 1.10609 D41 -3.10973 0.00001 -0.00003 0.00000 -0.00003 -3.10976 D42 -3.13557 -0.00001 -0.00035 0.00000 -0.00035 -3.13592 D43 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-0.00037 3.06954 D61 -1.11510 0.00000 -0.00035 -0.00001 -0.00035 -1.11545 D62 0.98255 -0.00001 -0.00046 -0.00001 -0.00047 0.98208 D63 2.39196 -0.00000 0.00026 -0.00003 0.00023 2.39219 D64 -0.76902 0.00000 0.00047 -0.00002 0.00046 -0.76857 D65 -1.75146 -0.00000 0.00040 -0.00003 0.00038 -1.75109 D66 1.37073 0.00001 0.00062 -0.00002 0.00060 1.37134 D67 0.32913 -0.00001 0.00018 -0.00003 0.00016 0.32929 D68 -2.83186 -0.00000 0.00040 -0.00002 0.00039 -2.83147 D69 -0.01287 -0.00001 -0.00028 -0.00000 -0.00029 -0.01316 D70 3.14051 -0.00001 -0.00005 0.00000 -0.00005 3.14046 D71 3.10414 0.00000 0.00014 -0.00000 0.00014 3.10428 D72 -0.02566 0.00001 0.00037 0.00000 0.00037 -0.02529 D73 2.85306 0.00001 0.00064 -0.00001 0.00063 2.85369 D74 -0.28929 0.00000 0.00044 -0.00001 0.00043 -0.28886 D75 -0.30088 0.00000 0.00040 -0.00001 0.00038 -0.30050 D76 2.83995 -0.00000 0.00019 -0.00001 0.00018 2.84013 D77 3.12843 -0.00001 -0.00032 -0.00000 -0.00032 3.12811 D78 -0.03434 0.00000 0.00002 -0.00000 0.00002 -0.03432 D79 -0.01241 -0.00000 -0.00011 -0.00000 -0.00012 -0.01253 D80 3.10800 0.00001 0.00022 -0.00000 0.00022 3.10822 D81 -3.13149 0.00000 0.00019 0.00000 0.00020 -3.13129 D82 0.00491 0.00001 0.00023 -0.00000 0.00023 0.00515 D83 0.00937 -0.00000 -0.00001 0.00000 -0.00000 0.00936 D84 -3.13742 0.00000 0.00003 0.00000 0.00003 -3.13739 D85 0.00653 0.00000 0.00013 0.00000 0.00013 0.00666 D86 3.13819 0.00001 0.00026 0.00000 0.00026 3.13845 D87 -3.11410 -0.00000 -0.00020 0.00000 -0.00020 -3.11430 D88 0.01757 -0.00000 -0.00007 0.00000 -0.00007 0.01749 D89 3.14089 0.00001 0.00023 0.00000 0.00023 3.14112 D90 0.00253 -0.00000 -0.00003 -0.00000 -0.00003 0.00251 D91 0.00915 0.00000 0.00010 0.00000 0.00011 0.00926 D92 -3.12920 -0.00000 -0.00016 -0.00000 -0.00016 -3.12936 D93 3.13930 -0.00001 -0.00035 -0.00000 -0.00035 3.13895 D94 -0.00084 -0.00001 -0.00022 -0.00000 -0.00022 -0.00106 D95 -0.00554 -0.00000 -0.00009 -0.00000 -0.00009 -0.00562 D96 3.13751 0.00000 0.00004 0.00000 0.00004 3.13755 D97 -0.00049 0.00000 0.00011 -0.00000 0.00011 -0.00038 D98 -3.13684 0.00000 0.00007 0.00000 0.00007 -3.13678 D99 3.13964 -0.00000 -0.00002 -0.00000 -0.00002 3.13962 D100 0.00329 -0.00000 -0.00006 -0.00000 -0.00006 0.00323 D101 -3.11094 -0.00000 -0.00009 -0.00001 -0.00010 -3.11104 D102 0.01921 -0.00000 0.00004 -0.00000 0.00003 0.01924 D103 -0.00128 0.00000 -0.00004 -0.00000 -0.00005 -0.00133 D104 3.12886 0.00000 0.00009 0.00000 0.00009 3.12895 D105 -0.02402 -0.00001 -0.00023 0.00000 -0.00023 -0.02424 D106 3.10840 0.00000 0.00007 0.00001 0.00007 3.10848 D107 -3.13314 -0.00002 -0.00028 -0.00000 -0.00028 -3.13342 D108 -0.00072 -0.00000 0.00002 0.00000 0.00002 -0.00070 D109 -3.14091 0.00000 0.00012 0.00000 0.00012 -3.14079 D110 0.00241 -0.00000 0.00005 0.00000 0.00005 0.00246 D111 0.01221 0.00000 -0.00001 0.00000 -0.00001 0.01220 D112 -3.12765 -0.00000 -0.00008 -0.00000 -0.00009 -3.12774 D113 -3.14132 -0.00000 -0.00009 -0.00000 -0.00009 -3.14142 D114 -0.00166 -0.00000 -0.00011 -0.00000 -0.00011 -0.00177 D115 -0.00146 -0.00000 -0.00002 0.00000 -0.00002 -0.00148 D116 3.13820 0.00000 -0.00004 -0.00000 -0.00004 3.13816 D117 -0.00054 0.00000 -0.00001 -0.00000 -0.00001 -0.00055 D118 3.14123 0.00000 -0.00000 -0.00000 -0.00001 3.14123 D119 -3.14017 -0.00000 0.00001 -0.00000 0.00001 -3.14016 D120 0.00160 0.00000 0.00002 -0.00000 0.00002 0.00162 D121 3.13420 0.00001 0.00030 0.00000 0.00030 3.13450 D122 0.00164 -0.00000 0.00001 0.00000 0.00001 0.00165 D123 -0.00757 0.00001 0.00030 0.00000 0.00030 -0.00727 D124 -3.14012 -0.00000 0.00001 0.00000 0.00001 -3.14012 Item Value Threshold Converged? Maximum Force 0.000066 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.004083 0.000006 NO RMS Displacement 0.000805 0.000004 NO Predicted change in Energy=-1.295214D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003743 7.876443 6.631054 2 9 0 -2.037015 10.798961 2.859968 3 9 0 2.342061 9.517005 -0.057530 4 8 0 1.068433 8.394010 4.422437 5 7 0 1.132546 11.116132 5.112540 6 7 0 2.111679 10.809768 5.992453 7 7 0 2.806410 12.409988 4.556688 8 7 0 -0.505586 7.375492 6.475054 9 7 0 3.789895 4.382653 12.017849 10 6 0 3.088122 11.611693 5.619904 11 6 0 1.571710 12.064858 4.262948 12 6 0 -0.112509 10.386957 5.120447 13 6 0 -0.073885 9.166368 4.164597 14 6 0 -1.363305 8.304989 4.347126 15 6 0 -1.347230 7.085089 3.417968 16 6 0 -1.492530 7.846435 5.774481 17 6 0 -2.215687 7.206404 8.006595 18 6 0 -0.890198 7.013086 7.750657 19 6 0 3.003248 4.831858 11.298723 20 6 0 0.112398 6.461230 8.677413 21 6 0 -0.129345 6.399449 10.053025 22 6 0 0.812286 5.864689 10.914066 23 6 0 2.024246 5.386525 10.408621 24 6 0 2.280177 5.453567 9.037255 25 6 0 1.330344 5.986991 8.182924 26 6 0 0.038769 9.658095 2.727440 27 6 0 1.154999 9.346329 1.957285 28 6 0 1.257123 9.832091 0.665140 29 6 0 0.283177 10.631347 0.093051 30 6 0 -0.835650 10.950740 0.852004 31 6 0 -0.934581 10.461742 2.140527 32 1 0 4.037357 11.627573 6.135786 33 1 0 0.962383 12.462207 3.463854 34 1 0 0.964557 8.014192 5.312975 35 1 0 -2.224906 8.931452 4.106358 36 1 0 -2.763565 6.975324 8.907127 37 1 0 -1.054942 6.790360 10.460660 38 1 0 0.620345 5.822163 11.979955 39 1 0 3.222304 5.085630 8.647622 40 1 0 1.524169 6.036177 7.118614 41 1 0 1.941972 8.734622 2.376191 42 1 0 0.407210 10.991279 -0.920812 43 1 0 -1.632907 11.572138 0.462399 44 1 0 -0.928013 11.056601 4.845642 45 1 0 -0.261638 10.050336 6.145824 46 1 0 -0.449618 6.493824 3.603967 47 1 0 -2.225846 6.459141 3.588471 48 1 0 -1.344582 7.399007 2.372618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867931 0.000000 3 F 8.718155 5.415858 0.000000 4 O 4.661382 4.227163 4.790966 0.000000 5 N 5.469036 3.901384 5.545247 2.808967 0.000000 6 N 5.931252 5.198484 6.190849 3.064179 1.351593 7 N 7.655971 5.378943 5.465893 4.377975 2.187431 8 N 2.552661 5.209056 7.441091 2.779956 4.304917 9 N 9.347602 12.609071 13.201234 9.010417 10.004225 10 C 7.217017 5.877484 6.097343 3.983284 2.080210 11 C 6.639692 4.073542 5.074597 3.708618 1.347127 12 C 4.116291 2.997205 5.795962 2.419438 1.442886 13 C 4.041211 2.867280 4.877100 1.402822 2.481058 14 C 2.844471 2.980842 5.882153 2.434532 3.836360 15 C 3.700567 3.818378 5.621759 2.925348 5.026944 16 C 1.737349 4.184287 7.176856 2.947269 4.245010 17 C 1.721075 6.279025 9.546836 5.004203 5.905269 18 C 2.542827 6.290220 8.813904 4.101248 5.280733 19 C 8.193936 11.498833 12.302531 7.982214 9.014460 20 C 3.987575 7.568259 9.518844 4.770163 5.951229 21 C 4.706758 8.644939 10.865097 6.092329 6.946068 22 C 6.078934 9.865802 11.664285 6.971680 7.831853 23 C 6.763903 10.137577 11.256207 6.767048 7.853152 24 C 6.291260 9.239602 9.961449 5.604558 6.984632 25 C 4.976208 7.926413 9.021621 4.472538 5.981176 26 C 5.260167 2.372344 3.616784 2.351836 3.001820 27 C 6.426494 3.621316 2.344723 2.644122 3.617781 28 C 7.587599 4.074734 1.341128 4.027525 4.630728 29 C 7.819132 3.614861 2.345941 4.936182 5.113875 30 C 6.895603 2.344832 3.602874 4.786480 4.696097 31 C 5.579429 1.358923 4.057138 3.673512 3.678872 32 H 7.993332 6.950941 6.759119 4.712324 3.121943 33 H 6.840361 3.482450 4.793525 4.180951 2.135191 34 H 4.183744 4.773009 5.744414 0.973709 3.112944 35 H 2.844946 2.253082 6.207900 3.351840 4.130099 36 H 2.459718 7.191398 10.625095 6.067069 6.835559 37 H 4.432075 8.648923 11.384488 6.598527 7.218019 38 H 6.779737 10.724003 12.708943 7.995703 8.686187 39 H 7.114693 9.685016 9.807731 5.782450 7.295947 40 H 4.911852 7.314521 8.017616 3.610602 5.475732 41 H 6.580306 4.508645 2.587507 2.250825 3.716768 42 H 8.852541 4.506165 2.581160 5.977737 6.078079 43 H 7.320496 2.551362 4.504916 5.751490 5.429502 44 H 4.196398 2.288922 6.091375 3.354742 2.078626 45 H 3.532761 3.809101 6.748726 2.735428 2.036503 46 H 4.195050 4.648394 5.508145 2.566142 5.113196 47 H 3.445457 4.404589 6.596183 3.910434 5.940466 48 H 4.595110 3.503807 4.897231 3.318800 5.240263 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344794 6.324207 0.000000 9 N 8.968256 11.003375 7.624357 0.000000 10 C 1.317315 1.359067 5.620625 9.679112 0.000000 11 C 2.204088 1.315250 5.585582 11.138900 2.084753 12 C 2.426143 3.595909 3.325416 9.942564 3.463159 13 C 3.289150 4.355560 2.954965 9.974281 4.253918 14 C 4.588739 5.855036 2.475424 10.038933 5.689416 15 C 5.697829 6.848646 3.184096 10.375507 6.709025 16 C 4.671100 6.386698 1.298710 8.881522 5.931563 17 C 5.980560 8.012528 2.301881 7.754401 7.296113 18 C 5.149499 7.279622 1.380734 6.857943 6.443161 19 C 8.042811 10.145040 6.484580 1.156607 8.844340 20 C 5.487797 7.721773 2.463364 5.385441 6.688091 21 C 6.400106 8.657653 3.727747 4.825810 7.561227 22 C 7.096795 9.339899 4.870743 3.504415 8.138528 23 C 6.994409 9.175289 5.082223 2.591310 7.925677 24 C 6.163449 8.291211 4.244896 3.508568 7.088976 25 C 5.354235 7.522183 2.866251 4.830108 6.426207 26 C 4.035296 4.310325 4.421675 11.323115 4.634809 27 C 4.397666 4.343968 5.201152 11.523702 4.720553 28 C 5.483281 4.918332 6.549589 12.845049 5.573978 29 C 6.178851 5.427184 7.207823 13.912011 6.274943 30 C 5.927127 5.396174 6.671584 13.755418 6.210131 31 C 4.923225 4.860916 5.338267 12.523477 5.441561 32 H 2.097042 2.149640 6.231664 9.335350 1.080478 33 H 3.231910 2.144166 6.090725 12.101440 3.144947 34 H 3.097228 4.825703 1.979820 8.131786 4.188764 35 H 5.088359 6.133282 3.314784 10.929826 6.140259 36 H 6.853195 8.915520 3.342691 7.703659 8.157450 37 H 6.793232 9.019264 4.065615 5.629772 7.990191 38 H 7.934133 10.162835 5.829621 3.481332 8.947560 39 H 6.406963 8.399698 4.884740 3.489235 7.195456 40 H 4.939694 6.988066 2.515520 5.645365 5.981510 41 H 4.172814 4.360061 4.963714 10.738530 4.484738 42 H 7.122597 6.145885 8.282871 14.917287 7.095997 43 H 6.721951 6.096945 7.418539 14.650048 6.992106 44 H 3.258194 3.982595 4.047715 10.873858 4.127584 45 H 2.496576 4.184044 2.706048 9.111434 3.733004 46 H 5.558101 6.819853 3.003933 9.655254 6.540046 47 H 6.597060 7.853255 3.483009 10.561976 7.675530 48 H 6.056586 6.863733 4.187415 11.335419 6.923905 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334501 1.550799 0.000000 14 C 4.770535 2.548942 1.561376 0.000000 15 C 5.833721 3.914755 2.551585 1.533542 0.000000 16 C 5.428571 2.964198 2.519227 1.504764 2.480709 17 C 7.208595 4.782168 4.815572 3.914736 4.671663 18 C 6.614038 4.348081 4.261786 3.671085 4.357321 19 C 10.191551 8.873453 8.896768 8.913704 9.279547 20 C 7.281327 5.302256 5.264787 4.932396 5.493766 21 C 8.277405 6.342778 6.506344 6.140930 6.780658 22 C 9.124483 7.407575 7.565826 7.335732 7.895845 23 C 9.087035 7.585171 7.594551 7.532241 7.944884 24 C 8.185664 6.738298 6.562720 6.588086 6.884498 25 C 7.236362 5.551603 5.312932 5.228977 5.574946 26 C 3.240401 2.506114 1.523124 2.533789 3.003029 27 C 3.588890 3.563015 2.532740 3.624581 3.675317 28 C 4.245990 4.693988 3.802757 4.770294 4.680463 29 C 4.593834 5.048862 4.341791 5.120547 5.127305 30 C 4.321017 4.365821 3.838951 4.415235 4.667885 31 C 3.654606 3.092138 2.552577 3.115199 3.633720 32 H 3.127004 4.448755 5.181257 6.588324 7.550793 33 H 1.080609 2.864674 3.525258 4.844735 5.852335 34 H 4.228366 2.612881 1.929933 2.537000 3.130278 35 H 4.925144 2.758459 2.164594 1.092145 2.157140 36 H 8.140415 5.745110 5.875938 4.952004 5.670002 37 H 8.551681 6.507040 6.800610 6.305909 7.054914 38 H 9.971386 8.272078 8.529097 8.267973 8.875469 39 H 8.405918 7.187907 6.900348 7.063027 7.226877 40 H 6.670988 5.059711 4.591089 4.600670 4.799993 41 H 3.845441 3.805528 2.729191 3.872212 3.824279 42 H 5.420332 6.093614 5.424310 6.172686 6.096015 43 H 4.995650 5.041198 4.682366 5.083115 5.380578 44 H 2.757667 1.090408 2.183195 2.830082 4.241098 45 H 3.311296 1.089473 2.177593 2.737740 4.172817 46 H 5.962922 4.191640 2.756443 2.160424 1.090824 47 H 6.804440 4.716024 3.505986 2.174095 1.092176 48 H 5.817927 4.242218 2.819473 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734141 6.611646 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228845 0.000000 21 C 4.717836 3.031811 2.501270 3.717828 1.398058 22 C 5.971166 4.407063 3.771529 2.452553 2.418331 23 C 6.316179 5.201800 4.266669 1.434706 2.794143 24 C 5.532163 4.934318 3.760148 2.454301 2.417465 25 C 4.150512 3.753984 2.484056 3.720369 1.397432 26 C 3.861534 6.242022 5.752543 10.273636 6.754816 27 C 4.881607 7.248101 6.571911 10.538451 7.387214 28 C 6.132600 8.535315 7.922267 11.879577 8.767531 29 C 6.571722 8.977681 8.550296 12.907361 9.545172 30 C 5.856533 8.192236 7.943520 12.700858 9.071467 31 C 4.511846 6.830023 6.585495 11.448783 7.735059 32 H 6.708740 7.883351 6.941333 8.596921 6.968232 33 H 5.715850 7.639378 7.176465 11.125310 7.994710 34 H 2.505675 4.245240 3.222518 7.079032 3.802277 35 H 2.120441 4.264707 4.329259 9.791342 5.697327 36 H 3.491108 1.079132 2.201897 6.600781 2.930567 37 H 4.823593 2.746426 2.724127 4.583338 2.156613 38 H 6.860745 5.074129 4.646182 2.668897 3.401941 39 H 6.173058 5.871997 4.629504 2.672212 3.400688 40 H 3.766192 4.018018 2.680112 4.594711 2.145605 41 H 4.912541 7.164010 6.314250 9.796400 6.944138 42 H 7.637147 10.045072 9.628274 13.928206 10.617635 43 H 6.489899 8.735798 8.628747 13.577601 9.831273 44 H 3.389187 5.145265 4.979012 9.790021 6.073085 45 H 2.551504 3.920298 3.492201 8.027725 4.408007 46 H 2.761948 4.796864 4.202235 8.596144 5.104584 47 H 2.690906 4.480884 4.406199 9.457244 5.600421 48 H 3.434349 5.704176 5.410979 10.255205 6.538551 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396653 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019428 9.055888 9.010492 7.906688 6.701304 27 C 8.710606 9.615779 9.373405 8.157548 7.076333 28 C 10.091467 10.999029 10.737176 9.503179 8.444360 29 C 10.829600 11.836189 11.702584 10.525977 9.386834 30 C 10.289408 11.394240 11.422278 10.340484 9.114424 31 C 8.930748 10.057804 10.142675 9.109409 7.852633 32 H 7.748513 8.151311 7.826903 7.044470 6.582922 33 H 9.020315 9.952659 9.971089 9.050989 8.020813 34 H 5.125631 6.001315 5.830368 4.707220 3.532698 35 H 6.794503 8.060674 8.386914 7.530286 6.158575 36 H 2.929817 4.248296 5.263259 5.269915 4.273332 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146707 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398807 2.151045 1.083879 2.146604 40 H 3.387749 3.865442 3.390614 2.142933 1.082932 41 H 8.287170 9.077887 8.702669 7.432999 6.453039 42 H 11.907893 12.903889 12.743003 11.547179 10.429434 43 H 10.999888 12.156944 12.270449 11.237317 9.979040 44 H 7.031627 8.173761 8.474216 7.697798 6.476000 45 H 5.349084 6.434989 6.719214 5.995955 4.816115 46 H 6.457696 7.444848 7.324577 6.168835 4.938825 47 H 6.796274 7.952859 8.107295 7.141755 5.829100 48 H 7.839934 8.942178 8.942954 7.832049 6.550471 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611094 5.565243 6.393858 7.183382 7.219602 33 H 3.042765 3.466345 3.851907 3.895599 3.512723 34 H 3.200701 3.615455 4.999271 5.878893 5.635984 35 H 2.748390 4.026710 4.977716 5.028594 4.074110 36 H 7.296497 8.323288 9.605071 10.016840 9.187263 37 H 8.320024 9.150094 10.514275 11.136924 10.472971 38 H 10.033027 10.637647 12.021233 12.827332 12.339106 39 H 8.129630 8.196824 9.492673 10.610097 10.565897 40 H 5.882781 6.142696 7.491836 8.486118 8.306148 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716113 3.950516 4.873484 4.922901 3.996109 45 H 3.453903 4.477315 5.691411 6.104954 5.400440 46 H 3.319553 3.663761 4.763790 5.475639 5.252278 47 H 4.012874 4.735688 5.661601 5.993369 5.440161 48 H 2.672646 3.195696 3.950221 4.277155 3.896933 31 32 33 34 35 31 C 0.000000 32 H 6.483936 0.000000 33 H 3.058027 4.158281 0.000000 34 H 4.434145 4.814108 4.817062 0.000000 35 H 2.805569 7.113620 4.799777 3.531284 0.000000 36 H 7.828612 8.693462 8.580081 5.281673 5.211907 37 H 9.094952 8.248313 9.230100 5.663462 6.806633 38 H 10.988987 8.918132 10.804219 7.026528 8.930659 39 H 9.408749 7.054832 9.294761 4.979335 8.067560 40 H 7.100171 6.208524 7.413956 2.736064 5.613544 41 H 3.363486 5.185977 4.004684 3.177902 4.516093 42 H 3.384171 7.961056 4.658020 6.930641 6.036834 43 H 2.129966 8.021365 4.066509 6.552395 4.538956 44 H 2.769756 5.161917 2.731055 3.613374 2.597062 45 H 4.082219 4.579206 3.808977 2.518546 3.043969 46 H 4.256903 7.273131 6.134736 2.689260 3.057135 47 H 4.448002 8.510535 6.798318 3.945981 2.525970 48 H 3.098760 7.810728 5.669999 3.788967 2.475724 36 37 38 39 40 36 H 0.000000 37 H 2.316693 0.000000 38 H 4.714117 2.460132 0.000000 39 H 6.282429 4.948540 4.291516 0.000000 40 H 4.739772 4.288342 4.949276 2.474887 0.000000 41 H 8.239559 8.838569 10.122322 7.367852 5.472362 42 H 11.080167 12.219801 13.899460 11.591220 9.509628 43 H 9.681040 11.097958 13.068797 11.517194 9.215162 44 H 6.043322 7.053039 8.983050 8.205650 6.031937 45 H 4.831163 5.465765 7.258955 6.560881 4.499878 46 H 5.806006 6.889746 8.470722 6.395661 4.056849 47 H 5.370632 6.979090 8.883892 7.560680 5.167536 48 H 6.700211 8.116081 9.932185 8.098385 5.710650 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441463 5.919382 4.469393 0.000000 45 H 4.560388 7.160313 6.041323 1.774007 0.000000 46 H 3.499760 6.436993 6.087602 4.752848 4.375518 47 H 4.900831 6.914253 6.022179 4.939786 4.826474 48 H 3.547579 5.178791 4.598597 4.434792 4.737024 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338054 0.0735402 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1354805303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0943739578 Hartrees. 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-44707.chk" B after Tr= -0.000552 -0.000217 0.000187 Rot= 1.000000 0.000006 -0.000006 0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000120 -0.000000321 -0.000000166 2 9 -0.000000015 -0.000000132 -0.000000088 3 9 0.000000281 0.000000335 0.000000210 4 8 0.000000002 0.000000174 0.000000072 5 7 -0.000000715 0.000000096 -0.000000187 6 7 0.000000132 0.000000078 0.000000364 7 7 -0.000000366 0.000000120 0.000000122 8 7 0.000000021 -0.000000124 -0.000000127 9 7 -0.000000370 0.000000241 -0.000000126 10 6 -0.000000304 0.000000313 0.000000487 11 6 -0.000000019 0.000000223 0.000000201 12 6 0.000000059 -0.000000117 -0.000000087 13 6 0.000000061 -0.000000067 -0.000000109 14 6 0.000000118 -0.000000181 -0.000000032 15 6 0.000000225 0.000000044 -0.000000104 16 6 0.000000043 -0.000000050 -0.000000557 17 6 -0.000000070 -0.000000383 -0.000000334 18 6 -0.000000283 -0.000000131 0.000000196 19 6 0.000000205 -0.000000152 0.000000608 20 6 -0.000000136 -0.000000076 0.000000083 21 6 -0.000000185 -0.000000207 -0.000000191 22 6 -0.000000284 -0.000000045 -0.000000029 23 6 -0.000000223 0.000000036 0.000000058 24 6 0.000000022 0.000000021 -0.000000110 25 6 0.000000003 0.000000076 -0.000000063 26 6 0.000000030 0.000000127 0.000000120 27 6 0.000000252 0.000000150 -0.000000003 28 6 0.000000327 0.000000199 0.000000184 29 6 0.000000184 0.000000212 0.000000102 30 6 0.000000215 0.000000014 -0.000000168 31 6 0.000000230 -0.000000079 -0.000000004 32 1 -0.000000295 0.000000301 0.000000378 33 1 -0.000000186 0.000000115 0.000000278 34 1 0.000000083 0.000000014 0.000000068 35 1 0.000000080 -0.000000217 -0.000000197 36 1 -0.000000101 -0.000000366 -0.000000297 37 1 -0.000000239 -0.000000245 -0.000000170 38 1 -0.000000272 -0.000000171 -0.000000021 39 1 0.000000114 0.000000132 0.000000122 40 1 0.000000078 0.000000043 -0.000000048 41 1 0.000000198 0.000000271 0.000000099 42 1 0.000000295 0.000000186 0.000000094 43 1 0.000000130 -0.000000038 -0.000000070 44 1 -0.000000247 -0.000000046 -0.000000125 45 1 -0.000000248 -0.000000180 0.000000137 46 1 0.000000351 0.000000001 -0.000000110 47 1 0.000000379 -0.000000149 -0.000000255 48 1 0.000000323 -0.000000043 -0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000715 RMS 0.000000209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000068 Search for a local minimum. Step number 169 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 DE= -1.29D-07 DEPred=-1.30D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 2.83D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00002 0.00113 0.00193 0.00356 0.00450 Eigenvalues --- 0.00536 0.00728 0.00861 0.01098 0.01346 Eigenvalues --- 0.01427 0.01634 0.01713 0.01812 0.01846 Eigenvalues --- 0.01910 0.02023 0.02043 0.02115 0.02170 Eigenvalues --- 0.02177 0.02199 0.02214 0.02219 0.02267 Eigenvalues --- 0.02310 0.02356 0.02416 0.02470 0.02716 Eigenvalues --- 0.03000 0.03301 0.03699 0.04305 0.04549 Eigenvalues --- 0.04681 0.04893 0.05049 0.05091 0.05377 Eigenvalues --- 0.05505 0.05591 0.05695 0.06518 0.07029 Eigenvalues --- 0.07693 0.08012 0.08795 0.09277 0.11841 Eigenvalues --- 0.12228 0.13237 0.13625 0.14304 0.14602 Eigenvalues --- 0.14691 0.14990 0.15316 0.15546 0.15703 Eigenvalues --- 0.15841 0.15893 0.16021 0.16259 0.17762 Eigenvalues --- 0.18357 0.18415 0.19225 0.19297 0.20107 Eigenvalues --- 0.20684 0.21229 0.21939 0.22238 0.22372 Eigenvalues --- 0.22632 0.22911 0.23078 0.23411 0.23585 Eigenvalues --- 0.23836 0.24733 0.25049 0.25485 0.26190 Eigenvalues --- 0.26691 0.27498 0.28418 0.29283 0.31300 Eigenvalues --- 0.31867 0.32397 0.32917 0.33438 0.33975 Eigenvalues --- 0.34247 0.34479 0.34710 0.34910 0.35290 Eigenvalues --- 0.35372 0.35539 0.35653 0.35724 0.35786 Eigenvalues --- 0.36066 0.36177 0.36421 0.36743 0.37613 Eigenvalues --- 0.37931 0.38244 0.39115 0.39862 0.41310 Eigenvalues --- 0.41758 0.42505 0.42630 0.43189 0.44036 Eigenvalues --- 0.45594 0.46045 0.46556 0.46661 0.47472 Eigenvalues --- 0.48755 0.48926 0.49271 0.50038 0.51092 Eigenvalues --- 0.51621 0.53527 0.54651 0.55969 0.56048 Eigenvalues --- 0.61066 0.63744 1.28307 Eigenvalue 1 is 2.23D-05 Eigenvector: D73 D75 D74 D76 D65 1 0.34468 0.34311 0.32125 0.31969 -0.19779 D63 D66 D64 D67 D7 1 -0.19715 -0.19284 -0.19220 -0.16269 0.16007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-3.47868675D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.00227 -0.00227 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018187 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 3.28311 -0.00000 -0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 -0.00000 -0.00000 0.00000 0.00000 3.25236 R3 2.56799 0.00000 -0.00000 0.00000 0.00000 2.56800 R4 2.53436 -0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65095 -0.00000 0.00000 0.00000 0.00000 2.65095 R6 1.84004 0.00000 0.00000 -0.00001 -0.00001 1.84004 R7 2.55414 0.00000 0.00000 0.00000 0.00000 2.55414 R8 2.54570 0.00000 0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 -0.00000 0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 -0.00000 0.00000 0.00000 0.00000 2.48936 R11 2.56826 0.00000 -0.00000 0.00000 0.00000 2.56827 R12 2.48546 -0.00000 -0.00000 0.00001 0.00001 2.48547 R13 2.45421 0.00000 -0.00000 0.00000 0.00000 2.45421 R14 2.60921 0.00000 0.00000 -0.00001 -0.00001 2.60920 R15 2.18567 -0.00000 -0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 0.00000 -0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 0.00000 0.00000 2.04206 R18 2.93059 -0.00000 0.00000 -0.00001 -0.00001 2.93058 R19 2.06057 0.00000 0.00000 0.00000 0.00000 2.06057 R20 2.05881 0.00000 0.00000 -0.00000 -0.00000 2.05880 R21 2.95057 -0.00000 -0.00000 -0.00001 -0.00001 2.95057 R22 2.87829 -0.00000 0.00000 -0.00001 -0.00001 2.87828 R23 2.89797 -0.00000 -0.00000 -0.00001 -0.00001 2.89797 R24 2.84359 -0.00000 0.00000 -0.00001 -0.00001 2.84359 R25 2.06386 -0.00000 0.00000 -0.00000 -0.00000 2.06385 R26 2.06136 0.00000 -0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 -0.00000 0.00000 0.00000 0.00000 2.57710 R30 2.03926 -0.00000 0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 0.00000 0.00000 -0.00000 -0.00000 2.78286 R32 2.71120 0.00000 -0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 -0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 0.00000 -0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 0.00000 -0.00000 0.00001 0.00001 2.61441 R36 2.04903 -0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64086 0.00000 -0.00000 0.00000 0.00000 2.64087 R38 2.04821 0.00000 -0.00000 0.00000 0.00000 2.04821 R39 2.63929 0.00000 -0.00000 0.00000 0.00000 2.63929 R40 2.61616 0.00000 -0.00000 0.00000 0.00000 2.61617 R41 2.04824 0.00000 -0.00000 -0.00000 -0.00000 2.04823 R42 2.04644 0.00000 0.00000 0.00000 0.00000 2.04644 R43 2.62958 0.00000 -0.00000 -0.00001 -0.00001 2.62957 R44 2.63054 -0.00000 0.00000 -0.00001 -0.00001 2.63053 R45 2.61577 -0.00000 0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 0.00000 0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 -0.00000 0.00000 0.00000 0.00000 2.62515 R49 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 0.00000 -0.00000 -0.00000 -0.00000 2.61110 R51 2.04715 -0.00000 -0.00000 0.00000 0.00000 2.04715 A1 1.55983 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.87129 0.00000 -0.00000 -0.00003 -0.00003 1.87126 A3 1.91139 -0.00000 0.00000 -0.00001 -0.00001 1.91138 A4 2.10248 0.00000 -0.00000 -0.00001 -0.00001 2.10248 A5 2.26616 0.00000 0.00000 0.00001 0.00001 2.26616 A6 1.78736 -0.00000 -0.00000 0.00001 0.00001 1.78737 A7 1.78766 0.00000 0.00000 0.00001 0.00001 1.78767 A8 1.96260 0.00000 -0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 -0.00000 0.00000 -0.00001 -0.00001 2.00994 A10 2.12365 0.00000 -0.00000 0.00000 0.00000 2.12365 A11 2.14956 0.00000 0.00000 0.00001 0.00001 2.14957 A12 1.92835 0.00000 -0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 -0.00000 0.00000 0.00001 0.00001 2.14303 A14 2.21180 -0.00000 0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 -0.00000 -0.00000 -0.00002 -0.00002 1.95290 A16 1.91093 -0.00000 -0.00000 0.00001 0.00001 1.91094 A17 1.85398 0.00000 -0.00000 0.00001 0.00001 1.85399 A18 1.92479 -0.00000 0.00000 -0.00002 -0.00002 1.92477 A19 1.91805 -0.00000 0.00000 0.00001 0.00001 1.91807 A20 1.90135 0.00000 -0.00000 0.00001 0.00001 1.90136 A21 1.91807 0.00000 -0.00000 0.00001 0.00001 1.91808 A22 1.92542 0.00000 0.00000 -0.00001 -0.00001 1.92541 A23 1.86601 0.00000 -0.00000 -0.00001 -0.00001 1.86600 A24 1.91940 -0.00000 0.00000 0.00002 0.00002 1.91942 A25 1.90637 -0.00000 -0.00000 -0.00002 -0.00002 1.90635 A26 1.92782 0.00000 -0.00000 0.00002 0.00002 1.92784 A27 1.93838 -0.00000 -0.00000 -0.00000 -0.00000 1.93838 A28 1.92829 0.00000 0.00000 0.00001 0.00001 1.92830 A29 1.88523 0.00000 -0.00000 0.00001 0.00001 1.88524 A30 1.91050 0.00000 0.00000 -0.00001 -0.00001 1.91050 A31 1.90815 -0.00000 -0.00000 -0.00002 -0.00002 1.90813 A32 1.89248 -0.00000 -0.00000 0.00000 0.00000 1.89248 A33 1.91399 -0.00000 0.00000 0.00001 0.00001 1.91400 A34 1.93145 0.00000 -0.00000 -0.00001 -0.00001 1.93144 A35 1.93000 0.00000 -0.00000 0.00000 0.00000 1.93000 A36 1.90149 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D115 -0.00148 -0.00000 -0.00000 -0.00004 -0.00005 -0.00153 D116 3.13816 0.00000 -0.00000 -0.00001 -0.00001 3.13816 D117 -0.00055 0.00000 -0.00000 0.00003 0.00003 -0.00052 D118 3.14123 0.00000 -0.00000 0.00004 0.00004 3.14126 D119 -3.14016 0.00000 0.00000 -0.00001 -0.00001 -3.14017 D120 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D121 3.13450 -0.00000 0.00000 0.00002 0.00002 3.13452 D122 0.00165 -0.00000 0.00000 0.00003 0.00003 0.00169 D123 -0.00727 -0.00000 0.00000 0.00001 0.00001 -0.00726 D124 -3.14012 -0.00000 0.00000 0.00002 0.00002 -3.14009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001091 0.000006 NO RMS Displacement 0.000182 0.000004 NO Predicted change in Energy=-3.885493D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003815 7.876141 6.630940 2 9 0 -2.037000 10.799023 2.860054 3 9 0 2.342050 9.517089 -0.057495 4 8 0 1.068387 8.393933 4.422401 5 7 0 1.132563 11.116034 5.112550 6 7 0 2.111744 10.809576 5.992376 7 7 0 2.806470 12.409809 4.556638 8 7 0 -0.505610 7.375414 6.475015 9 7 0 3.790055 4.383230 12.018001 10 6 0 3.088211 11.611464 5.619810 11 6 0 1.571719 12.064782 4.262979 12 6 0 -0.112506 10.386886 5.120484 13 6 0 -0.073918 9.166325 4.164604 14 6 0 -1.363343 8.304955 4.347104 15 6 0 -1.347296 7.085114 3.417874 16 6 0 -1.492566 7.846310 5.774427 17 6 0 -2.215755 7.206112 8.006487 18 6 0 -0.890235 7.012941 7.750590 19 6 0 3.003338 4.832226 11.298826 20 6 0 0.112373 6.461169 8.677384 21 6 0 -0.129331 6.399576 10.053012 22 6 0 0.812339 5.864952 10.914099 23 6 0 2.024275 5.386700 10.408674 24 6 0 2.280145 5.453519 9.037284 25 6 0 1.330289 5.986839 8.182914 26 6 0 0.038757 9.658117 2.727474 27 6 0 1.154960 9.346327 1.957294 28 6 0 1.257121 9.832180 0.665189 29 6 0 0.283241 10.631562 0.093166 30 6 0 -0.835582 10.950943 0.852132 31 6 0 -0.934558 10.461834 2.140608 32 1 0 4.037494 11.627238 6.135610 33 1 0 0.962358 12.462222 3.463955 34 1 0 0.964520 8.014158 5.312955 35 1 0 -2.224945 8.931430 4.106372 36 1 0 -2.763640 6.974931 8.906988 37 1 0 -1.054906 6.790573 10.460616 38 1 0 0.620447 5.822601 11.980004 39 1 0 3.222256 5.085517 8.647675 40 1 0 1.524064 6.035867 7.118588 41 1 0 1.941888 8.734533 2.376153 42 1 0 0.407301 10.991571 -0.920666 43 1 0 -1.632806 11.572409 0.462565 44 1 0 -0.928010 11.056537 4.845688 45 1 0 -0.261625 10.050253 6.145858 46 1 0 -0.449689 6.493824 3.603808 47 1 0 -2.225916 6.459168 3.588359 48 1 0 -1.344673 7.399095 2.372542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.868014 0.000000 3 F 8.718151 5.415859 0.000000 4 O 4.661393 4.227152 4.790947 0.000000 5 N 5.469190 3.901328 5.545165 2.808961 0.000000 6 N 5.931420 5.198426 6.190679 3.064106 1.351595 7 N 7.656128 5.378869 5.465688 4.377924 2.187432 8 N 2.552659 5.209050 7.441078 2.779941 4.304900 9 N 9.347594 12.608924 13.201169 9.010347 10.003908 10 C 7.217188 5.877422 6.097127 3.983212 2.080222 11 C 6.639840 4.073475 5.074509 3.708624 1.347127 12 C 4.116429 2.997178 5.795935 2.419440 1.442885 13 C 4.041249 2.867271 4.877095 1.402822 2.481040 14 C 2.844458 2.980856 5.882151 2.434523 3.836355 15 C 3.700483 3.818374 5.621741 2.925339 5.026922 16 C 1.737349 4.184315 7.176844 2.947260 4.245053 17 C 1.721077 6.279071 9.546832 5.004216 5.905387 18 C 2.542823 6.290217 8.813888 4.101241 5.280752 19 C 8.193928 11.498719 12.302491 7.982168 9.014214 20 C 3.987568 7.568230 9.518835 4.770158 5.951184 21 C 4.706748 8.644824 10.865035 6.092271 6.945900 22 C 6.078927 9.865669 11.664220 6.971617 7.831627 23 C 6.763894 10.137497 11.256189 6.767025 7.852983 24 C 6.291249 9.239606 9.961499 5.604599 6.984595 25 C 4.976197 7.926449 9.021678 4.472600 5.981211 26 C 5.260203 2.372343 3.616780 2.351825 3.001753 27 C 6.426494 3.621314 2.344721 2.644107 3.617735 28 C 7.587612 4.074733 1.341129 4.027508 4.630638 29 C 7.819180 3.614862 2.345942 4.936164 5.113733 30 C 6.895670 2.344832 3.602874 4.786463 4.695957 31 C 5.579491 1.358925 4.057137 3.673498 3.678777 32 H 7.993504 6.950876 6.758832 4.712212 3.121955 33 H 6.840502 3.482395 4.793534 4.181009 2.135195 34 H 4.183756 4.772977 5.744400 0.973706 3.112882 35 H 2.844946 2.253117 6.207917 3.351838 4.130103 36 H 2.459727 7.191460 10.625093 6.067085 6.835707 37 H 4.432056 8.648741 11.384370 6.598422 7.217787 38 H 6.779733 10.723819 12.708838 7.995609 8.685887 39 H 7.114686 9.685065 9.807833 5.782534 7.295962 40 H 4.911832 7.314639 8.017742 3.610753 5.475908 41 H 6.580275 4.508639 2.587503 2.250809 3.716776 42 H 8.852591 4.506165 2.581165 5.977719 6.077926 43 H 7.320582 2.551363 4.504917 5.751474 5.429355 44 H 4.196548 2.288867 6.091337 3.354733 2.078633 45 H 3.532941 3.809084 6.748702 2.735440 2.036510 46 H 4.194984 4.648383 5.508092 2.566137 5.113183 47 H 3.445321 4.404596 6.596170 3.910419 5.940449 48 H 4.595028 3.503783 4.897235 3.318808 5.240227 6 7 8 9 10 6 N 0.000000 7 N 2.259366 0.000000 8 N 4.344761 6.324174 0.000000 9 N 8.967876 11.002970 7.624342 0.000000 10 C 1.317315 1.359068 5.620591 9.678678 0.000000 11 C 2.204084 1.315252 5.585568 11.138565 2.084762 12 C 2.426139 3.595909 3.325394 9.942314 3.463164 13 C 3.289094 4.355515 2.954949 9.974174 4.253867 14 C 4.588712 5.855004 2.475431 10.038930 5.689386 15 C 5.697775 6.848572 3.184152 10.375681 6.708956 16 C 4.671134 6.386724 1.298711 8.881510 5.931593 17 C 5.980705 8.012656 2.301883 7.754396 7.296259 18 C 5.149527 7.279639 1.380730 6.857937 6.443188 19 C 8.042516 10.144734 6.484572 1.156605 8.844009 20 C 5.487749 7.721724 2.463366 5.385434 6.688042 21 C 6.399944 8.657480 3.727722 4.825808 7.561060 22 C 7.096557 9.339648 4.870724 3.504410 8.138273 23 C 6.994206 9.175086 5.082221 2.591306 7.925456 24 C 6.163373 8.291150 4.244918 3.508564 7.088892 25 C 5.354243 7.522203 2.866284 4.830104 6.426212 26 C 4.035185 4.310207 4.421667 11.323010 4.634689 27 C 4.397548 4.343846 5.201134 11.523623 4.720416 28 C 5.483120 4.918133 6.549580 12.844966 5.573778 29 C 6.178656 5.426917 7.207828 13.911904 6.274699 30 C 5.926958 5.395943 6.671589 13.755290 6.209927 31 C 4.923109 4.860771 5.338265 12.523350 5.441430 32 H 2.097045 2.149648 6.231612 9.334849 1.080480 33 H 3.231910 2.144167 6.090733 12.101144 3.144956 34 H 3.097111 4.825613 1.979813 8.131724 4.188655 35 H 5.088351 6.133270 3.314780 10.929786 6.140253 36 H 6.853381 8.915692 3.342690 7.703651 8.157642 37 H 6.793027 9.019035 4.065560 5.629777 7.989982 38 H 7.933825 10.162498 5.829592 3.481328 8.947227 39 H 6.406925 8.399685 4.884779 3.489227 7.195409 40 H 4.939840 6.988225 2.515581 5.645367 5.981653 41 H 4.172736 4.360008 4.963680 10.738473 4.484651 42 H 7.122388 6.145590 8.282880 14.917182 7.095729 43 H 6.721784 6.096707 7.418550 14.649908 6.991902 44 H 3.258219 3.982617 4.047690 10.873603 4.127619 45 H 2.496599 4.184057 2.706037 9.111165 3.733029 46 H 5.558049 6.819775 3.004023 9.655500 6.539971 47 H 6.597018 7.853191 3.483065 10.562210 7.675473 48 H 6.056517 6.863638 4.187466 11.335597 6.923818 11 12 13 14 15 11 C 0.000000 12 C 2.527304 0.000000 13 C 3.334494 1.550795 0.000000 14 C 4.770531 2.548950 1.561372 0.000000 15 C 5.833690 3.914752 2.551576 1.533538 0.000000 16 C 5.428611 2.964242 2.519233 1.504761 2.480699 17 C 7.208709 4.782258 4.815596 3.914734 4.671641 18 C 6.614057 4.348083 4.261776 3.671083 4.357355 19 C 10.191297 8.873254 8.896687 8.913708 9.279705 20 C 7.281287 5.302203 5.264766 4.932404 5.493850 21 C 8.277235 6.342615 6.506253 6.140900 6.780742 22 C 9.124251 7.407375 7.565726 7.335710 7.895962 23 C 9.086867 7.585028 7.594497 7.532251 7.945023 24 C 8.185637 6.738265 6.562740 6.588132 6.884635 25 C 7.236406 5.551626 5.312979 5.229030 5.575059 26 C 3.240337 2.506089 1.523121 2.533798 3.003022 27 C 3.588853 3.563005 2.532737 3.624569 3.675277 28 C 4.245889 4.693956 3.802753 4.770298 4.680452 29 C 4.593651 5.048802 4.341783 5.120578 5.127341 30 C 4.320835 4.365756 3.838940 4.415270 4.667924 31 C 3.654494 3.092094 2.552568 3.115222 3.633731 32 H 3.127017 4.448759 5.181183 6.588274 7.550691 33 H 1.080610 2.864689 3.525296 4.844761 5.852343 34 H 4.228320 2.612827 1.929910 2.537002 3.130327 35 H 4.925148 2.758473 2.164598 1.092145 2.157123 36 H 8.140561 5.745221 5.875970 4.952004 5.669969 37 H 8.551441 6.506812 6.800464 6.305832 7.054961 38 H 9.971069 8.271816 8.528958 8.267931 8.875586 39 H 8.405948 7.187922 6.900412 7.063102 7.227034 40 H 6.671176 5.059857 4.591224 4.600762 4.800095 41 H 3.845477 3.805542 2.729189 3.872174 3.824198 42 H 5.420132 6.093548 5.424303 6.172721 6.096060 43 H 4.995453 5.041129 4.682356 5.083159 5.380630 44 H 2.757672 1.090409 2.183174 2.830071 4.241068 45 H 3.311301 1.089473 2.177597 2.737766 4.172844 46 H 5.962899 4.191649 2.756439 2.160428 1.090822 47 H 6.804414 4.716023 3.505974 2.174087 1.092175 48 H 5.817880 4.242206 2.819469 2.172516 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432067 0.000000 18 C 2.227673 1.363745 0.000000 19 C 7.734135 6.611638 5.701351 0.000000 20 C 3.594663 2.534802 1.472624 4.228841 0.000000 21 C 4.717811 3.031819 2.501268 3.717829 1.398059 22 C 5.971147 4.407070 3.771529 2.452553 2.418331 23 C 6.316177 5.201789 4.266666 1.434705 2.794140 24 C 5.532182 4.934292 3.760145 2.454299 2.417462 25 C 4.150536 3.753955 2.484053 3.720367 1.397429 26 C 3.861543 6.242045 5.752537 10.273560 6.754800 27 C 4.881593 7.248101 6.571894 10.538398 7.387200 28 C 6.132598 8.535323 7.922257 11.879522 8.767521 29 C 6.571745 8.977713 8.550298 12.907286 9.545164 30 C 5.856565 8.192279 7.943524 12.700765 9.071453 31 C 4.511871 6.830061 6.585494 11.448689 7.735039 32 H 6.708757 7.883505 6.941355 8.596539 6.968175 33 H 5.715905 7.639482 7.176490 11.125091 7.994682 34 H 2.505673 4.245256 3.222517 7.078992 3.802277 35 H 2.120441 4.264704 4.329246 9.791313 5.697314 36 H 3.491113 1.079132 2.201896 6.600765 2.930549 37 H 4.823536 2.746451 2.724116 4.583346 2.156609 38 H 6.860715 5.074148 4.646183 2.668898 3.401943 39 H 6.173093 5.871967 4.629504 2.672206 3.400687 40 H 3.766236 4.017970 2.680101 4.594713 2.145600 41 H 4.912502 7.163987 6.314220 9.796365 6.944121 42 H 7.637174 10.045107 9.628280 13.928134 10.617631 43 H 6.489942 8.735853 8.628758 13.577498 9.831259 44 H 3.389223 5.145358 4.979011 9.789818 6.073030 45 H 2.551576 3.920421 3.492217 8.027507 4.407949 46 H 2.761955 4.796866 4.202304 8.596371 5.104718 47 H 2.690884 4.480835 4.406231 9.457448 5.600515 48 H 3.434340 5.704153 5.411010 10.255367 6.538632 21 22 23 24 25 21 C 0.000000 22 C 1.383487 0.000000 23 C 2.406332 1.397486 0.000000 24 C 2.780702 2.417885 1.396655 0.000000 25 C 2.407927 2.782535 2.407445 1.384415 0.000000 26 C 8.019343 9.055792 9.010445 7.906717 6.701355 27 C 8.710534 9.615702 9.373376 8.157589 7.076386 28 C 10.091394 10.998950 10.737146 9.503222 8.444418 29 C 10.829517 11.836093 11.702541 10.526015 9.386894 30 C 10.289311 11.394127 11.422218 10.340510 9.114477 31 C 8.930648 10.057690 10.142613 9.109428 7.852680 32 H 7.748350 8.151045 7.826650 7.044345 6.582896 33 H 9.020152 9.952443 9.970947 9.050993 8.020881 34 H 5.125576 6.001255 5.830349 4.707268 3.532772 35 H 6.794440 8.060616 8.386894 7.530312 6.158612 36 H 2.929844 4.248314 5.263237 5.269861 4.273273 37 H 1.084300 2.132844 3.384510 3.864732 3.394565 38 H 2.146711 1.083868 2.151702 3.398591 3.866361 39 H 3.864565 3.398808 2.151043 1.083879 2.146607 40 H 3.387749 3.865446 3.390618 2.142938 1.082932 41 H 8.287107 9.077825 8.702652 7.433044 6.453088 42 H 11.907813 12.903796 12.742964 11.547222 10.429498 43 H 10.999787 12.156824 12.270383 11.237340 9.979094 44 H 7.031458 8.173554 8.474069 7.697762 6.476020 45 H 5.348906 6.434770 6.719052 5.995907 4.816131 46 H 6.457844 7.445035 7.324781 6.169026 4.938984 47 H 6.796393 7.953021 8.107465 7.141897 5.829204 48 H 7.840007 8.942287 8.943095 7.832200 6.550596 26 27 28 29 30 26 C 0.000000 27 C 1.391509 0.000000 28 C 2.401609 1.384206 0.000000 29 C 2.819032 2.426251 1.383714 0.000000 30 C 2.439831 2.785397 2.380332 1.389171 0.000000 31 C 1.392019 2.375721 2.716023 2.388275 1.381736 32 H 5.610947 5.565059 6.393607 7.183098 7.219375 33 H 3.042770 3.466400 3.851895 3.895476 3.512574 34 H 3.200680 3.615440 4.999255 5.878872 5.635957 35 H 2.748415 4.026715 4.977738 5.028645 4.074168 36 H 7.296528 8.323292 9.605084 10.016880 9.187317 37 H 8.319880 9.149966 10.514144 11.136779 10.472810 38 H 10.032889 10.637531 12.021112 12.827187 12.338941 39 H 8.129706 8.196914 9.492768 10.610186 10.565972 40 H 5.882917 6.142828 7.491970 8.486260 8.306285 41 H 2.144373 1.081198 2.145025 3.400273 3.866452 42 H 3.901647 3.398305 2.140401 1.082984 2.165461 43 H 3.404181 3.867983 3.379516 2.166307 1.083304 44 H 2.716072 3.950494 4.873439 4.922823 3.996021 45 H 3.453889 4.477309 5.691386 6.104906 5.400389 46 H 3.319531 3.663697 4.763748 5.475643 5.252289 47 H 4.012872 4.735650 5.661597 5.993423 5.440222 48 H 2.672646 3.195670 3.950226 4.277207 3.896979 31 32 33 34 35 31 C 0.000000 32 H 6.483788 0.000000 33 H 3.057955 4.158292 0.000000 34 H 4.434118 4.813967 4.817061 0.000000 35 H 2.805613 7.113602 4.799802 3.531277 0.000000 36 H 7.828661 8.693671 8.580212 5.281689 5.211909 37 H 9.094789 8.248124 9.229855 5.663361 6.806517 38 H 10.988824 8.917790 10.803915 7.026440 8.930574 39 H 9.408815 7.054729 9.294830 4.979424 8.067619 40 H 7.100303 6.208624 7.414169 2.736245 5.613626 41 H 3.363479 5.185829 4.004804 3.177891 4.516074 42 H 3.384170 7.960741 4.657876 6.930621 6.036888 43 H 2.129966 8.021143 4.066323 6.552368 4.539023 44 H 2.769688 5.161959 2.731049 3.613319 2.597058 45 H 4.082189 4.579237 3.808981 2.518499 3.043993 46 H 4.256895 7.273016 6.134754 2.689346 3.057127 47 H 4.448025 8.510449 6.798325 3.946024 2.525949 48 H 3.098768 7.810608 5.669994 3.789024 2.475701 36 37 38 39 40 36 H 0.000000 37 H 2.316791 0.000000 38 H 4.714163 2.460146 0.000000 39 H 6.282362 4.948543 4.291517 0.000000 40 H 4.739686 4.288335 4.949280 2.474899 0.000000 41 H 8.239538 8.838455 10.122229 7.367947 5.472482 42 H 11.080210 12.219657 13.899316 11.591315 9.509772 43 H 9.681109 11.097790 13.068621 11.517266 9.215301 44 H 6.043443 7.052799 8.982777 8.205662 6.032070 45 H 4.831306 5.465523 7.258675 6.560877 4.500020 46 H 5.805993 6.889859 8.470914 6.395866 4.056982 47 H 5.370565 6.979184 8.884070 7.560831 5.167596 48 H 6.700177 8.116108 9.932289 8.098566 5.710779 41 42 43 44 45 41 H 0.000000 42 H 4.279976 0.000000 43 H 4.949120 2.532338 0.000000 44 H 4.441465 5.919300 4.469298 0.000000 45 H 4.560401 7.160259 6.041267 1.774012 0.000000 46 H 3.499650 6.437004 6.087627 4.752831 4.375565 47 H 4.900746 6.914320 6.022259 4.939761 4.826503 48 H 3.547519 5.178853 4.598650 4.434742 4.737040 46 47 48 46 H 0.000000 47 H 1.776633 0.000000 48 H 1.771025 1.771514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338061 0.0735420 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1432475567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.1021407231 Hartrees. 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-44707.chk" B after Tr= 0.000401 -0.000061 0.000043 Rot= 1.000000 0.000001 0.000004 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001218 -0.000000351 0.000000958 2 9 0.000001004 0.000000269 -0.000000266 3 9 -0.000000972 -0.000000201 0.000000046 4 8 -0.000001663 0.000001560 0.000001196 5 7 0.000003147 0.000002899 0.000003904 6 7 -0.000000588 -0.000002223 0.000004352 7 7 -0.000002856 0.000005284 0.000002036 8 7 0.000002015 0.000003070 -0.000001384 9 7 0.000003061 -0.000004023 0.000003349 10 6 -0.000004690 -0.000004073 -0.000006708 11 6 0.000004782 -0.000000434 -0.000001175 12 6 -0.000001988 0.000000656 -0.000000410 13 6 0.000003166 -0.000001423 -0.000002812 14 6 0.000000114 -0.000000596 -0.000002850 15 6 -0.000000878 -0.000002013 -0.000002487 16 6 -0.000000998 0.000000834 0.000001833 17 6 0.000001235 0.000001246 -0.000002053 18 6 -0.000002967 -0.000003980 0.000003329 19 6 -0.000002519 0.000003700 -0.000001908 20 6 -0.000001453 -0.000000542 0.000000547 21 6 0.000002847 0.000001628 -0.000000273 22 6 -0.000001595 -0.000001597 -0.000001843 23 6 -0.000002106 0.000001634 -0.000000966 24 6 0.000000224 0.000001691 0.000001127 25 6 0.000000577 -0.000001763 -0.000000351 26 6 -0.000004913 -0.000004056 -0.000001016 27 6 0.000001319 0.000000551 0.000000356 28 6 0.000003706 0.000002470 -0.000000067 29 6 -0.000002383 -0.000001226 -0.000001733 30 6 -0.000000775 0.000000560 -0.000002236 31 6 -0.000001335 0.000002296 0.000000049 32 1 -0.000001742 0.000001584 0.000000569 33 1 0.000000501 -0.000001006 0.000000361 34 1 0.000003146 -0.000003974 0.000002812 35 1 0.000000064 0.000001339 0.000000638 36 1 -0.000000287 -0.000000084 -0.000000119 37 1 -0.000000227 -0.000000565 0.000000293 38 1 -0.000000208 -0.000000311 -0.000000419 39 1 0.000000049 -0.000000174 -0.000000481 40 1 0.000001086 0.000000623 -0.000000211 41 1 0.000002068 0.000000206 0.000000985 42 1 0.000000749 0.000000514 0.000000515 43 1 0.000000563 -0.000000219 0.000000206 44 1 0.000001346 0.000001086 0.000002137 45 1 -0.000000239 -0.000000321 0.000000258 46 1 0.000001159 0.000000088 0.000000640 47 1 0.000000238 -0.000000656 -0.000000453 48 1 0.000000434 0.000000021 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006708 RMS 0.000001995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007951 RMS 0.000001435 Search for a local minimum. Step number 170 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 DE= 2.14D-09 DEPred=-3.89D-11 R=-5.50D+01 Trust test=-5.50D+01 RLast= 6.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00178 0.00220 0.00282 0.00336 0.00350 Eigenvalues --- 0.00643 0.00773 0.01059 0.01254 0.01371 Eigenvalues --- 0.01542 0.01638 0.01723 0.01777 0.01863 Eigenvalues --- 0.01909 0.02056 0.02082 0.02140 0.02170 Eigenvalues --- 0.02178 0.02200 0.02212 0.02220 0.02233 Eigenvalues --- 0.02305 0.02371 0.02529 0.02564 0.02742 Eigenvalues --- 0.03202 0.03452 0.03589 0.04205 0.04387 Eigenvalues --- 0.04639 0.04966 0.05065 0.05207 0.05274 Eigenvalues --- 0.05533 0.05585 0.05973 0.06538 0.06720 Eigenvalues --- 0.07560 0.08179 0.08783 0.09229 0.11945 Eigenvalues --- 0.12146 0.13519 0.13624 0.14272 0.14640 Eigenvalues --- 0.14670 0.14942 0.15069 0.15582 0.15675 Eigenvalues --- 0.15829 0.15874 0.16031 0.16229 0.17586 Eigenvalues --- 0.17871 0.18591 0.18740 0.19571 0.20000 Eigenvalues --- 0.20272 0.21281 0.21702 0.22204 0.22361 Eigenvalues --- 0.22574 0.22683 0.23138 0.23361 0.23695 Eigenvalues --- 0.23957 0.24818 0.24940 0.25452 0.26339 Eigenvalues --- 0.27542 0.27875 0.28563 0.29910 0.31358 Eigenvalues --- 0.32256 0.32563 0.33220 0.33698 0.34229 Eigenvalues --- 0.34476 0.34633 0.34889 0.35225 0.35336 Eigenvalues --- 0.35512 0.35550 0.35695 0.35748 0.35975 Eigenvalues --- 0.36007 0.36390 0.36551 0.36810 0.37317 Eigenvalues --- 0.37855 0.38372 0.39163 0.39494 0.41085 Eigenvalues --- 0.41215 0.41966 0.42704 0.43081 0.44058 Eigenvalues --- 0.45128 0.45763 0.46636 0.46735 0.47348 Eigenvalues --- 0.48614 0.49001 0.49345 0.50266 0.50653 Eigenvalues --- 0.51631 0.52753 0.53580 0.55292 0.56234 Eigenvalues --- 0.60792 0.62943 1.27925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-2.21196238D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.02310 0.97690 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018113 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 3.28311 0.00000 0.00000 0.00000 0.00000 3.28311 R2 3.25236 -0.00000 -0.00000 -0.00000 -0.00000 3.25236 R3 2.56800 -0.00000 -0.00000 0.00000 -0.00000 2.56799 R4 2.53437 -0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 0.00000 -0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 0.00000 0.00001 -0.00000 0.00001 1.84004 R7 2.55414 -0.00000 -0.00000 0.00000 -0.00000 2.55414 R8 2.54570 0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 0.00000 0.00000 -0.00000 0.00000 2.72666 R10 2.48936 -0.00000 -0.00000 -0.00000 -0.00000 2.48936 R11 2.56827 -0.00000 -0.00000 0.00000 -0.00000 2.56827 R12 2.48547 -0.00001 -0.00000 -0.00000 -0.00001 2.48546 R13 2.45421 -0.00000 -0.00000 0.00000 -0.00000 2.45421 R14 2.60920 0.00000 0.00001 0.00000 0.00001 2.60921 R15 2.18567 0.00001 0.00000 -0.00000 0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 0.00000 -0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R18 2.93058 0.00000 0.00001 -0.00000 0.00001 2.93059 R19 2.06057 -0.00000 -0.00000 0.00000 -0.00000 2.06057 R20 2.05880 0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95057 -0.00000 0.00001 0.00000 0.00001 2.95057 R22 2.87828 0.00000 0.00001 0.00000 0.00001 2.87829 R23 2.89797 0.00000 0.00001 -0.00000 0.00001 2.89797 R24 2.84359 0.00000 0.00001 -0.00000 0.00001 2.84359 R25 2.06385 0.00000 0.00000 0.00000 0.00000 2.06386 R26 2.06136 0.00000 0.00000 -0.00000 0.00000 2.06136 R27 2.06391 0.00000 0.00000 -0.00000 0.00000 2.06391 R28 2.06258 0.00000 -0.00000 0.00000 -0.00000 2.06258 R29 2.57710 -0.00000 -0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78286 -0.00000 0.00000 -0.00000 0.00000 2.78286 R32 2.71120 0.00000 0.00000 0.00000 0.00000 2.71120 R33 2.64195 -0.00000 -0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R35 2.61441 -0.00000 -0.00001 -0.00000 -0.00001 2.61441 R36 2.04903 0.00000 -0.00000 0.00000 -0.00000 2.04903 R37 2.64087 -0.00000 -0.00000 0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 -0.00000 0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 -0.00000 0.00000 -0.00000 2.63929 R40 2.61617 -0.00000 -0.00000 0.00000 -0.00000 2.61617 R41 2.04823 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 0.00000 -0.00000 0.00000 -0.00000 2.04644 R43 2.62957 0.00000 0.00001 0.00000 0.00001 2.62958 R44 2.63053 0.00000 0.00001 -0.00000 0.00001 2.63054 R45 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R46 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R47 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R48 2.62515 -0.00000 -0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61110 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-0.00038 D98 -3.13679 0.00000 0.00001 0.00000 0.00001 -3.13678 D99 3.13963 -0.00000 -0.00001 -0.00000 -0.00001 3.13962 D100 0.00324 -0.00000 -0.00002 0.00000 -0.00002 0.00323 D101 -3.11100 -0.00000 -0.00003 0.00000 -0.00003 -3.11103 D102 0.01927 -0.00000 -0.00003 0.00000 -0.00002 0.01924 D103 -0.00128 -0.00000 -0.00005 -0.00000 -0.00005 -0.00132 D104 3.12899 -0.00000 -0.00004 -0.00000 -0.00004 3.12895 D105 -0.02428 0.00000 0.00004 0.00000 0.00004 -0.02424 D106 3.10842 0.00000 0.00005 -0.00000 0.00005 3.10847 D107 -3.13348 0.00000 0.00006 0.00000 0.00006 -3.13342 D108 -0.00077 0.00000 0.00007 0.00000 0.00007 -0.00070 D109 -3.14081 0.00000 0.00002 0.00000 0.00003 -3.14079 D110 0.00247 -0.00000 -0.00001 -0.00000 -0.00001 0.00246 D111 0.01218 0.00000 0.00002 0.00000 0.00002 0.01220 D112 -3.12772 -0.00000 -0.00001 0.00000 -0.00001 -3.12774 D113 -3.14143 0.00000 0.00001 -0.00000 0.00001 -3.14142 D114 -0.00175 -0.00000 -0.00002 -0.00000 -0.00003 -0.00177 D115 -0.00153 0.00000 0.00004 0.00000 0.00004 -0.00148 D116 3.13816 0.00000 0.00001 0.00000 0.00001 3.13816 D117 -0.00052 -0.00000 -0.00002 0.00000 -0.00002 -0.00055 D118 3.14126 -0.00000 -0.00004 -0.00000 -0.00004 3.14123 D119 -3.14017 0.00000 0.00001 0.00000 0.00001 -3.14016 D120 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D121 3.13452 -0.00000 -0.00002 -0.00000 -0.00002 3.13450 D122 0.00169 -0.00000 -0.00003 -0.00000 -0.00003 0.00165 D123 -0.00726 -0.00000 -0.00001 -0.00000 -0.00001 -0.00727 D124 -3.14009 -0.00000 -0.00002 -0.00000 -0.00002 -3.14012 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001116 0.000006 NO RMS Displacement 0.000181 0.000004 NO Predicted change in Energy=-2.314359D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003741 7.876447 6.631055 2 9 0 -2.037016 10.798955 2.859968 3 9 0 2.342068 9.517013 -0.057526 4 8 0 1.068436 8.394009 4.422438 5 7 0 1.132543 11.116135 5.112537 6 7 0 2.111683 10.809772 5.992441 7 7 0 2.806397 12.410000 4.556678 8 7 0 -0.505585 7.375489 6.475055 9 7 0 3.789890 4.382640 12.017849 10 6 0 3.088120 11.611703 5.619890 11 6 0 1.571696 12.064867 4.262946 12 6 0 -0.112509 10.386955 5.120447 13 6 0 -0.073883 9.166366 4.164597 14 6 0 -1.363303 8.304986 4.347126 15 6 0 -1.347225 7.085086 3.417968 16 6 0 -1.492528 7.846434 5.774482 17 6 0 -2.215686 7.206408 8.006598 18 6 0 -0.890198 7.013086 7.750659 19 6 0 3.003243 4.831848 11.298725 20 6 0 0.112398 6.461229 8.677415 21 6 0 -0.129341 6.399459 10.053029 22 6 0 0.812288 5.864697 10.914070 23 6 0 2.024242 5.386518 10.408623 24 6 0 2.280169 5.453549 9.037255 25 6 0 1.330338 5.986975 8.182924 26 6 0 0.038771 9.658094 2.727441 27 6 0 1.155003 9.346332 1.957287 28 6 0 1.257128 9.832096 0.665143 29 6 0 0.283181 10.631352 0.093053 30 6 0 -0.835648 10.950739 0.852005 31 6 0 -0.934580 10.461739 2.140528 32 1 0 4.037359 11.627585 6.135764 33 1 0 0.962361 12.462219 3.463860 34 1 0 0.964561 8.014192 5.312976 35 1 0 -2.224904 8.931448 4.106357 36 1 0 -2.763562 6.975330 8.907131 37 1 0 -1.054932 6.790383 10.460664 38 1 0 0.620351 5.822179 11.979960 39 1 0 3.222292 5.085601 8.647622 40 1 0 1.524159 6.036153 7.118614 41 1 0 1.941978 8.734627 2.376193 42 1 0 0.407216 10.991285 -0.920809 43 1 0 -1.632907 11.572136 0.462400 44 1 0 -0.928017 11.056596 4.845643 45 1 0 -0.261635 10.050333 6.145824 46 1 0 -0.449611 6.493825 3.603964 47 1 0 -2.225839 6.459136 3.588473 48 1 0 -1.344581 7.399005 2.372618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867927 0.000000 3 F 8.718157 5.415858 0.000000 4 O 4.661382 4.227162 4.790966 0.000000 5 N 5.469033 3.901380 5.545241 2.808970 0.000000 6 N 5.931255 5.198481 6.190833 3.064177 1.351594 7 N 7.655968 5.378935 5.465882 4.377980 2.187431 8 N 2.552661 5.209055 7.441094 2.779957 4.304922 9 N 9.347602 12.609073 13.201238 9.010420 10.004239 10 C 7.217019 5.877477 6.097325 3.983286 2.080211 11 C 6.639686 4.073534 5.074595 3.708625 1.347127 12 C 4.116286 2.997205 5.795960 2.419438 1.442886 13 C 4.041209 2.867280 4.877100 1.402822 2.481058 14 C 2.844471 2.980840 5.882155 2.434533 3.836359 15 C 3.700571 3.818376 5.621763 2.925348 5.026944 16 C 1.737349 4.184285 7.176857 2.947269 4.245010 17 C 1.721075 6.279022 9.546838 5.004203 5.905268 18 C 2.542827 6.290218 8.813906 4.101249 5.280736 19 C 8.193936 11.498835 12.302536 7.982218 9.014473 20 C 3.987575 7.568259 9.518847 4.770166 5.951236 21 C 4.706758 8.644935 10.865097 6.092327 6.946067 22 C 6.078934 9.865799 11.664286 6.971680 7.831855 23 C 6.763903 10.137578 11.256211 6.767051 7.853163 24 C 6.291259 9.239606 9.961457 5.604565 6.984651 25 C 4.976207 7.926416 9.021629 4.472545 5.981194 26 C 5.260166 2.372344 3.616784 2.351836 3.001817 27 C 6.426494 3.621316 2.344723 2.644123 3.617777 28 C 7.587600 4.074733 1.341128 4.027525 4.630722 29 C 7.819132 3.614861 2.345941 4.936182 5.113868 30 C 6.895602 2.344832 3.602873 4.786481 4.696090 31 C 5.579427 1.358924 4.057138 3.673512 3.678867 32 H 7.993337 6.950935 6.759096 4.712324 3.121944 33 H 6.840350 3.482441 4.793536 4.180963 2.135190 34 H 4.183745 4.773009 5.744414 0.973709 3.112948 35 H 2.844946 2.253080 6.207902 3.351841 4.130097 36 H 2.459719 7.191394 10.625097 6.067069 6.835557 37 H 4.432075 8.648914 11.384483 6.598521 7.218008 38 H 6.779737 10.723999 12.708941 7.995701 8.686185 39 H 7.114693 9.685023 9.807743 5.782460 7.295973 40 H 4.911850 7.314527 8.017628 3.610614 5.475758 41 H 6.580308 4.508644 2.587507 2.250825 3.716765 42 H 8.852541 4.506166 2.581160 5.977737 6.078071 43 H 7.320493 2.551362 4.504916 5.751490 5.429495 44 H 4.196388 2.288921 6.091374 3.354742 2.078625 45 H 3.532757 3.809103 6.748723 2.735426 2.036504 46 H 4.195057 4.648390 5.508144 2.566138 5.113194 47 H 3.445462 4.404589 6.596188 3.910432 5.940466 48 H 4.595111 3.503803 4.897238 3.318802 5.240262 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344802 6.324215 0.000000 9 N 8.968274 11.003401 7.624357 0.000000 10 C 1.317314 1.359067 5.620635 9.679138 0.000000 11 C 2.204088 1.315250 5.585587 11.138919 2.084753 12 C 2.426145 3.595909 3.325417 9.942569 3.463160 13 C 3.289148 4.355560 2.954966 9.974284 4.253917 14 C 4.588740 5.855036 2.475424 10.038933 5.689417 15 C 5.697828 6.848646 3.184097 10.375506 6.709024 16 C 4.671104 6.386700 1.298710 8.881523 5.931567 17 C 5.980567 8.012530 2.301881 7.754402 7.296119 18 C 5.149508 7.279629 1.380734 6.857943 6.443172 19 C 8.042829 10.145065 6.484580 1.156607 8.844366 20 C 5.487809 7.721786 2.463364 5.385441 6.688107 21 C 6.400111 8.657657 3.727746 4.825811 7.561234 22 C 7.096804 9.339909 4.870743 3.504416 8.138540 23 C 6.994426 9.175311 5.082223 2.591311 7.925701 24 C 6.163473 8.291243 4.244897 3.508567 7.089008 25 C 5.354258 7.522211 2.866252 4.830108 6.426236 26 C 4.035289 4.310320 4.421676 11.323118 4.634801 27 C 4.397655 4.343962 5.201155 11.523705 4.720541 28 C 5.483267 4.918320 6.549592 12.845053 5.573961 29 C 6.178837 5.427168 7.207825 13.912015 6.274926 30 C 5.927118 5.396160 6.671585 13.755421 6.210117 31 C 4.923219 4.860906 5.338268 12.523480 5.441552 32 H 2.097042 2.149640 6.231675 9.335384 1.080478 33 H 3.231910 2.144166 6.090729 12.101456 3.144947 34 H 3.097229 4.825710 1.979823 8.131788 4.188769 35 H 5.088360 6.133278 3.314785 10.929827 6.140258 36 H 6.853202 8.915521 3.342691 7.703658 8.157456 37 H 6.793229 9.019258 4.065613 5.629774 7.990188 38 H 7.934137 10.162839 5.829621 3.481334 8.947567 39 H 6.406994 8.399739 4.884742 3.489233 7.195497 40 H 4.939725 6.988103 2.515522 5.645365 5.981547 41 H 4.172802 4.360058 4.963717 10.738534 4.484727 42 H 7.122583 6.145868 8.282873 14.917290 7.095978 43 H 6.721943 6.096930 7.418539 14.650051 6.992093 44 H 3.258197 3.982593 4.047713 10.873862 4.127585 45 H 2.496580 4.184045 2.706048 9.111437 3.733007 46 H 5.558097 6.819852 3.003935 9.655254 6.540044 47 H 6.597059 7.853254 3.483006 10.561970 7.675530 48 H 6.056584 6.863732 4.187416 11.335419 6.923903 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334503 1.550799 0.000000 14 C 4.770535 2.548941 1.561376 0.000000 15 C 5.833721 3.914753 2.551584 1.533542 0.000000 16 C 5.428571 2.964197 2.519227 1.504763 2.480709 17 C 7.208593 4.782164 4.815571 3.914736 4.671666 18 C 6.614042 4.348080 4.261786 3.671085 4.357323 19 C 10.191569 8.873458 8.896771 8.913705 9.279547 20 C 7.281335 5.302257 5.264788 4.932396 5.493767 21 C 8.277404 6.342773 6.506341 6.140930 6.780660 22 C 9.124486 7.407573 7.565825 7.335732 7.895846 23 C 9.087050 7.585175 7.594553 7.532241 7.944884 24 C 8.185688 6.738308 6.562726 6.588087 6.884496 25 C 7.236383 5.551612 5.312938 5.228979 5.574944 26 C 3.240400 2.506113 1.523124 2.533790 3.003028 27 C 3.588890 3.563014 2.532739 3.624583 3.675319 28 C 4.245987 4.693986 3.802757 4.770296 4.680466 29 C 4.593827 5.048860 4.341791 5.120549 5.127308 30 C 4.321008 4.365820 3.838951 4.415235 4.667885 31 C 3.654599 3.092137 2.552577 3.115199 3.633719 32 H 3.127004 4.448756 5.181255 6.588325 7.550792 33 H 1.080609 2.864672 3.525263 4.844734 5.852337 34 H 4.228373 2.612881 1.929934 2.537001 3.130279 35 H 4.925140 2.758458 2.164595 1.092145 2.157140 36 H 8.140411 5.745106 5.875937 4.952005 5.670006 37 H 8.551670 6.507028 6.800604 6.305907 7.054917 38 H 9.971384 8.272072 8.529094 8.267972 8.875471 39 H 8.405951 7.187922 6.900357 7.063030 7.226874 40 H 6.671019 5.059726 4.591099 4.600672 4.799988 41 H 3.845445 3.805527 2.729191 3.872215 3.824283 42 H 5.420324 6.093611 5.424310 6.172688 6.096018 43 H 4.995640 5.041197 4.682366 5.083115 5.380577 44 H 2.757664 1.090408 2.183194 2.830079 4.241094 45 H 3.311296 1.089473 2.177593 2.737740 4.172816 46 H 5.962922 4.191636 2.756439 2.160423 1.090823 47 H 6.804440 4.716023 3.505985 2.174095 1.092175 48 H 5.817927 4.242217 2.819473 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611646 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228846 0.000000 21 C 4.717836 3.031811 2.501269 3.717829 1.398058 22 C 5.971166 4.407064 3.771529 2.452554 2.418330 23 C 6.316180 5.201799 4.266668 1.434707 2.794143 24 C 5.532163 4.934316 3.760148 2.454302 2.417465 25 C 4.150512 3.753983 2.484056 3.720370 1.397432 26 C 3.861534 6.242022 5.752544 10.273639 6.754818 27 C 4.881608 7.248102 6.571913 10.538455 7.387217 28 C 6.132602 8.535316 7.922269 11.879582 8.767534 29 C 6.571723 8.977681 8.550297 12.907365 9.545175 30 C 5.856533 8.192235 7.943520 12.700862 9.071469 31 C 4.511846 6.830021 6.585495 11.448787 7.735059 32 H 6.708746 7.883361 6.941347 8.596953 6.968252 33 H 5.715848 7.639371 7.176466 11.125326 7.994715 34 H 2.505677 4.245242 3.222521 7.079035 3.802279 35 H 2.120441 4.264707 4.329260 9.791344 5.697327 36 H 3.491109 1.079132 2.201897 6.600779 2.930566 37 H 4.823592 2.746428 2.724126 4.583339 2.156613 38 H 6.860745 5.074130 4.646182 2.668897 3.401941 39 H 6.173059 5.871996 4.629505 2.672213 3.400688 40 H 3.766193 4.018016 2.680111 4.594712 2.145605 41 H 4.912544 7.164013 6.314254 9.796405 6.944142 42 H 7.637148 10.045073 9.628276 13.928210 10.617638 43 H 6.489898 8.735796 8.628747 13.577604 9.831274 44 H 3.389182 5.145258 4.979008 9.790024 6.073083 45 H 2.551502 3.920294 3.492199 8.027728 4.408007 46 H 2.761951 4.796871 4.202240 8.596146 5.104588 47 H 2.690906 4.480886 4.406199 9.457238 5.600418 48 H 3.434350 5.704178 5.410981 10.255207 6.538553 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019426 9.055887 9.010495 7.906695 6.701310 27 C 8.710605 9.615779 9.373409 8.157556 7.076340 28 C 10.091466 10.999029 10.737180 9.503186 8.444367 29 C 10.829598 11.836188 11.702587 10.525984 9.386841 30 C 10.289405 11.394239 11.422280 10.340491 9.114430 31 C 8.930745 10.057802 10.142677 9.109414 7.852638 32 H 7.748525 8.151329 7.826933 7.044508 6.582956 33 H 9.020311 9.952660 9.971102 9.051011 8.020832 34 H 5.125630 6.001314 5.830370 4.707226 3.532705 35 H 6.794502 8.060674 8.386914 7.530287 6.158577 36 H 2.929818 4.248296 5.263257 5.269913 4.273329 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146708 1.083867 2.151699 3.398587 3.866357 39 H 3.864562 3.398808 2.151046 1.083880 2.146605 40 H 3.387749 3.865442 3.390615 2.142933 1.082932 41 H 8.287170 9.077888 8.702674 7.433007 6.453047 42 H 11.907891 12.903889 12.743007 11.547187 10.429440 43 H 10.999884 12.156942 12.270451 11.237322 9.979045 44 H 7.031620 8.173756 8.474218 7.697806 6.476007 45 H 5.349077 6.434985 6.719216 5.995963 4.816122 46 H 6.457702 7.444853 7.324579 6.168835 4.938824 47 H 6.796274 7.952858 8.107289 7.141746 5.829091 48 H 7.839937 8.942180 8.942955 7.832050 6.550471 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611085 5.565228 6.393837 7.183362 7.219587 33 H 3.042770 3.466356 3.851915 3.895600 3.512719 34 H 3.200702 3.615455 4.999272 5.878894 5.635985 35 H 2.748390 4.026711 4.977717 5.028595 4.074110 36 H 7.296496 8.323289 9.605073 10.016841 9.187262 37 H 8.320018 9.150088 10.514270 11.136918 10.472964 38 H 10.033025 10.637645 12.021231 12.827329 12.339102 39 H 8.129640 8.196835 9.492685 10.610107 10.565907 40 H 5.882791 6.142708 7.491847 8.486128 8.306157 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716112 3.950516 4.873482 4.922899 3.996108 45 H 3.453902 4.477313 5.691409 6.104953 5.400440 46 H 3.319549 3.663759 4.763788 5.475638 5.252275 47 H 4.012875 4.735690 5.661605 5.993374 5.440165 48 H 2.672647 3.195701 3.950227 4.277159 3.896934 31 32 33 34 35 31 C 0.000000 32 H 6.483925 0.000000 33 H 3.058024 4.158280 0.000000 34 H 4.434146 4.814112 4.817071 0.000000 35 H 2.805568 7.113620 4.799771 3.531285 0.000000 36 H 7.828610 8.693473 8.580073 5.281674 5.211907 37 H 9.094944 8.248316 9.230084 5.663458 6.806630 38 H 10.988983 8.918144 10.804214 7.026527 8.930658 39 H 9.408758 7.054879 9.294793 4.979344 8.067563 40 H 7.100180 6.208565 7.413984 2.736077 5.613546 41 H 3.363486 5.185962 4.004698 3.177903 4.516095 42 H 3.384171 7.961033 4.658020 6.930641 6.036835 43 H 2.129966 8.021350 4.066500 6.552396 4.538956 44 H 2.769755 5.161918 2.731049 3.613374 2.597058 45 H 4.082219 4.579211 3.808975 2.518544 3.043970 46 H 4.256899 7.273129 6.134738 2.689260 3.057134 47 H 4.448003 8.510535 6.798320 3.945980 2.525972 48 H 3.098759 7.810726 5.670002 3.788970 2.475722 36 37 38 39 40 36 H 0.000000 37 H 2.316697 0.000000 38 H 4.714118 2.460133 0.000000 39 H 6.282426 4.948540 4.291517 0.000000 40 H 4.739768 4.288342 4.949277 2.474888 0.000000 41 H 8.239562 8.838565 10.122321 7.367864 5.472375 42 H 11.080168 12.219794 13.899457 11.591231 9.509638 43 H 9.681038 11.097950 13.068794 11.517203 9.215170 44 H 6.043314 7.053024 8.983042 8.205662 6.031949 45 H 4.831159 5.465751 7.258948 6.560892 4.499891 46 H 5.806014 6.889753 8.470728 6.395659 4.056845 47 H 5.370635 6.979094 8.883893 7.560669 5.167522 48 H 6.700214 8.116083 9.932188 8.098386 5.710649 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441463 5.919381 4.469392 0.000000 45 H 4.560385 7.160311 6.041323 1.774007 0.000000 46 H 3.499759 6.436992 6.087599 4.752843 4.375516 47 H 4.900834 6.914259 6.022182 4.939783 4.826473 48 H 3.547586 5.178796 4.598596 4.434788 4.737024 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338056 0.0735401 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1353384415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0942318625 Hartrees. 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-44707.chk" B after Tr= -0.000397 0.000063 -0.000046 Rot= 1.000000 -0.000002 -0.000004 0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000327 -0.000000278 2 9 -0.000000066 -0.000000098 -0.000000139 3 9 0.000000340 0.000000381 0.000000222 4 8 0.000000080 0.000000080 0.000000030 5 7 -0.000000111 0.000000057 0.000000161 6 7 -0.000000437 0.000000121 0.000000204 7 7 -0.000000308 0.000000330 0.000000302 8 7 -0.000000053 -0.000000116 -0.000000010 9 7 -0.000000175 0.000000190 0.000000168 10 6 -0.000000190 0.000000193 0.000000309 11 6 -0.000000293 0.000000192 0.000000072 12 6 -0.000000136 -0.000000005 0.000000135 13 6 0.000000001 0.000000029 -0.000000041 14 6 0.000000181 -0.000000027 -0.000000226 15 6 0.000000239 -0.000000051 -0.000000071 16 6 0.000000075 -0.000000264 -0.000000029 17 6 -0.000000172 -0.000000431 -0.000000308 18 6 0.000000041 -0.000000032 -0.000000261 19 6 -0.000000179 -0.000000005 0.000000047 20 6 -0.000000051 -0.000000029 -0.000000057 21 6 -0.000000198 -0.000000189 -0.000000113 22 6 -0.000000209 -0.000000063 -0.000000030 23 6 -0.000000077 -0.000000008 0.000000070 24 6 -0.000000023 0.000000040 0.000000062 25 6 -0.000000020 -0.000000005 0.000000025 26 6 0.000000220 0.000000000 0.000000074 27 6 0.000000228 0.000000217 0.000000038 28 6 0.000000263 0.000000146 0.000000105 29 6 0.000000328 0.000000094 0.000000027 30 6 0.000000085 0.000000047 0.000000006 31 6 0.000000118 0.000000016 -0.000000068 32 1 -0.000000289 0.000000290 0.000000394 33 1 -0.000000100 0.000000064 0.000000175 34 1 0.000000012 0.000000042 0.000000032 35 1 0.000000112 -0.000000209 -0.000000165 36 1 -0.000000161 -0.000000346 -0.000000353 37 1 -0.000000230 -0.000000289 -0.000000138 38 1 -0.000000272 -0.000000143 -0.000000070 39 1 0.000000044 0.000000146 0.000000130 40 1 0.000000091 0.000000032 0.000000020 41 1 0.000000183 0.000000206 0.000000125 42 1 0.000000275 0.000000195 0.000000087 43 1 0.000000153 -0.000000005 -0.000000066 44 1 -0.000000149 -0.000000119 0.000000005 45 1 -0.000000186 -0.000000039 -0.000000029 46 1 0.000000360 -0.000000057 -0.000000119 47 1 0.000000311 -0.000000195 -0.000000259 48 1 0.000000348 -0.000000058 -0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000437 RMS 0.000000179 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 0.000000040 Search for a local minimum. Step number 171 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 DE= -2.18D-09 DEPred=-2.31D-09 R= 9.43D-01 Trust test= 9.43D-01 RLast= 6.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00115 0.00170 0.00240 0.00372 0.00553 Eigenvalues --- 0.00633 0.00850 0.01024 0.01279 0.01471 Eigenvalues --- 0.01560 0.01696 0.01764 0.01836 0.01863 Eigenvalues --- 0.01938 0.02022 0.02070 0.02114 0.02173 Eigenvalues --- 0.02181 0.02184 0.02202 0.02231 0.02270 Eigenvalues --- 0.02366 0.02395 0.02484 0.02615 0.02761 Eigenvalues --- 0.03204 0.03394 0.03641 0.04268 0.04466 Eigenvalues --- 0.04641 0.04757 0.04912 0.05295 0.05449 Eigenvalues --- 0.05513 0.05715 0.06235 0.06509 0.06993 Eigenvalues --- 0.07733 0.08084 0.08663 0.09249 0.11886 Eigenvalues --- 0.11962 0.13272 0.13561 0.14262 0.14604 Eigenvalues --- 0.14737 0.15032 0.15097 0.15455 0.15605 Eigenvalues --- 0.15817 0.15864 0.16040 0.16186 0.17182 Eigenvalues --- 0.17986 0.18517 0.18981 0.19136 0.20267 Eigenvalues --- 0.20500 0.21468 0.21833 0.22127 0.22389 Eigenvalues --- 0.22601 0.22867 0.22995 0.23497 0.23793 Eigenvalues --- 0.24041 0.24881 0.25129 0.25707 0.26269 Eigenvalues --- 0.26809 0.28266 0.28935 0.29639 0.31317 Eigenvalues --- 0.31803 0.32507 0.33187 0.33436 0.33969 Eigenvalues --- 0.34269 0.34546 0.34825 0.35159 0.35447 Eigenvalues --- 0.35495 0.35550 0.35732 0.35834 0.35949 Eigenvalues --- 0.36272 0.36588 0.36775 0.37217 0.37550 Eigenvalues --- 0.37718 0.38353 0.38984 0.39816 0.40809 Eigenvalues --- 0.40954 0.42529 0.43365 0.43454 0.43832 Eigenvalues --- 0.45338 0.45983 0.46627 0.46801 0.47250 Eigenvalues --- 0.48049 0.49047 0.49845 0.50399 0.51430 Eigenvalues --- 0.52338 0.53819 0.54908 0.56368 0.56761 Eigenvalues --- 0.60703 0.64457 1.29559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-2.32716361D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.95334 0.04666 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 -0.00000 -0.00000 0.00000 -0.00000 3.28311 R2 3.25236 -0.00000 0.00000 -0.00000 0.00000 3.25236 R3 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R4 2.53436 -0.00000 0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 -0.00000 0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 0.00000 -0.00000 0.00000 0.00000 1.84004 R7 2.55414 -0.00000 0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 0.00000 -0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 -0.00000 -0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 0.00000 0.00000 0.00000 0.00000 2.48936 R11 2.56827 0.00000 0.00000 -0.00000 0.00000 2.56827 R12 2.48546 0.00000 0.00000 -0.00000 0.00000 2.48546 R13 2.45421 -0.00000 0.00000 -0.00000 -0.00000 2.45421 R14 2.60921 -0.00000 -0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 -0.00000 -0.00000 0.00000 -0.00000 2.18567 R16 2.04181 0.00000 0.00000 -0.00000 0.00000 2.04181 R17 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R18 2.93059 0.00000 -0.00000 0.00000 -0.00000 2.93058 R19 2.06057 -0.00000 0.00000 0.00000 0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 -0.00000 -0.00000 2.05881 R21 2.95057 -0.00000 -0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 -0.00000 -0.00000 0.00000 -0.00000 2.87829 R23 2.89797 -0.00000 -0.00000 0.00000 -0.00000 2.89797 R24 2.84359 0.00000 -0.00000 0.00000 0.00000 2.84359 R25 2.06386 -0.00000 -0.00000 -0.00000 -0.00000 2.06386 R26 2.06136 0.00000 -0.00000 0.00000 0.00000 2.06136 R27 2.06391 0.00000 -0.00000 0.00000 0.00000 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 0.00000 0.00000 0.00000 0.00000 2.57710 R30 2.03926 -0.00000 -0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 0.00000 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2.07174 A73 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A74 2.13734 0.00000 -0.00000 0.00000 0.00000 2.13734 A75 2.06441 0.00000 -0.00000 0.00000 -0.00000 2.06441 A76 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A77 2.12621 -0.00000 -0.00000 -0.00000 -0.00000 2.12621 A78 2.07805 -0.00000 0.00000 -0.00000 -0.00000 2.07805 A79 2.12719 -0.00000 -0.00000 0.00000 -0.00000 2.12719 A80 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A81 2.07980 0.00000 0.00000 0.00000 0.00000 2.07980 A82 2.05327 -0.00000 0.00000 -0.00000 -0.00000 2.05327 A83 2.15009 -0.00000 -0.00000 0.00000 -0.00000 2.15009 A84 3.13950 -0.00000 -0.00000 0.00000 -0.00000 3.13950 A85 3.14453 -0.00000 -0.00000 0.00000 -0.00000 3.14453 D1 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D2 3.12333 -0.00000 0.00000 -0.00000 -0.00000 3.12333 D3 0.00786 0.00000 0.00000 -0.00000 0.00000 0.00786 D4 -3.11157 -0.00000 0.00000 -0.00000 -0.00000 -3.11157 D5 1.15828 0.00000 -0.00000 0.00000 -0.00000 1.15828 D6 -0.96101 0.00000 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3.13755 D97 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D98 -3.13678 -0.00000 -0.00000 0.00000 -0.00000 -3.13678 D99 3.13962 -0.00000 0.00000 -0.00000 -0.00000 3.13962 D100 0.00323 0.00000 0.00000 -0.00000 0.00000 0.00323 D101 -3.11103 0.00000 0.00000 -0.00000 0.00000 -3.11103 D102 0.01924 0.00000 0.00000 -0.00000 0.00000 0.01924 D103 -0.00132 0.00000 0.00000 -0.00000 0.00000 -0.00132 D104 3.12895 0.00000 0.00000 -0.00000 0.00000 3.12895 D105 -0.02424 -0.00000 -0.00000 0.00000 -0.00000 -0.02424 D106 3.10847 -0.00000 -0.00000 0.00000 -0.00000 3.10847 D107 -3.13342 -0.00000 -0.00000 0.00000 -0.00000 -3.13342 D108 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D109 -3.14079 -0.00000 -0.00000 0.00000 -0.00000 -3.14079 D110 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D111 0.01220 -0.00000 -0.00000 -0.00000 -0.00000 0.01220 D112 -3.12774 -0.00000 0.00000 -0.00000 -0.00000 -3.12774 D113 -3.14142 0.00000 -0.00000 0.00000 0.00000 -3.14142 D114 -0.00177 0.00000 0.00000 -0.00000 0.00000 -0.00177 D115 -0.00148 -0.00000 -0.00000 0.00000 -0.00000 -0.00148 D116 3.13816 -0.00000 -0.00000 0.00000 -0.00000 3.13816 D117 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14016 0.00000 -0.00000 0.00000 -0.00000 -3.14016 D120 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D121 3.13450 0.00000 0.00000 -0.00000 0.00000 3.13450 D122 0.00165 0.00000 0.00000 -0.00000 0.00000 0.00165 D123 -0.00727 0.00000 0.00000 0.00000 0.00000 -0.00727 D124 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.827746D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003745 7.876431 6.631050 2 9 0 -2.037014 10.798959 2.859971 3 9 0 2.342067 9.517014 -0.057525 4 8 0 1.068434 8.394007 4.422438 5 7 0 1.132544 11.116131 5.112538 6 7 0 2.111684 10.809766 5.992442 7 7 0 2.806400 12.409994 4.556680 8 7 0 -0.505586 7.375488 6.475054 9 7 0 3.789896 4.382661 12.017854 10 6 0 3.088122 11.611696 5.619891 11 6 0 1.571699 12.064863 4.262948 12 6 0 -0.112508 10.386953 5.120449 13 6 0 -0.073884 9.166365 4.164598 14 6 0 -1.363304 8.304987 4.347126 15 6 0 -1.347230 7.085089 3.417965 16 6 0 -1.492530 7.846430 5.774480 17 6 0 -2.215689 7.206393 8.006592 18 6 0 -0.890199 7.013080 7.750656 19 6 0 3.003247 4.831861 11.298728 20 6 0 0.112398 6.461227 8.677413 21 6 0 -0.129339 6.399467 10.053028 22 6 0 0.812292 5.864709 10.914071 23 6 0 2.024244 5.386525 10.408624 24 6 0 2.280168 5.453546 9.037255 25 6 0 1.330336 5.986969 8.182923 26 6 0 0.038770 9.658094 2.727442 27 6 0 1.155002 9.346331 1.957287 28 6 0 1.257128 9.832097 0.665145 29 6 0 0.283183 10.631356 0.093056 30 6 0 -0.835646 10.950746 0.852009 31 6 0 -0.934579 10.461743 2.140530 32 1 0 4.037361 11.627576 6.135766 33 1 0 0.962365 12.462216 3.463862 34 1 0 0.964558 8.014190 5.312976 35 1 0 -2.224905 8.931450 4.106359 36 1 0 -2.763567 6.975309 8.907123 37 1 0 -1.054929 6.790394 10.460662 38 1 0 0.620358 5.822200 11.979961 39 1 0 3.222289 5.085594 8.647622 40 1 0 1.524155 6.036139 7.118611 41 1 0 1.941974 8.734623 2.376192 42 1 0 0.407218 10.991292 -0.920805 43 1 0 -1.632902 11.572145 0.462404 44 1 0 -0.928016 11.056595 4.845646 45 1 0 -0.261634 10.050330 6.145826 46 1 0 -0.449615 6.493827 3.603957 47 1 0 -2.225842 6.459138 3.588470 48 1 0 -1.344588 7.399010 2.372615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867933 0.000000 3 F 8.718156 5.415858 0.000000 4 O 4.661383 4.227163 4.790966 0.000000 5 N 5.469042 3.901379 5.545239 2.808970 0.000000 6 N 5.931263 5.198480 6.190832 3.064177 1.351594 7 N 7.655977 5.378933 5.465879 4.377979 2.187431 8 N 2.552661 5.209055 7.441092 2.779955 4.304919 9 N 9.347601 12.609068 13.201234 9.010417 10.004226 10 C 7.217027 5.877476 6.097323 3.983285 2.080211 11 C 6.639695 4.073533 5.074592 3.708625 1.347127 12 C 4.116295 2.997204 5.795960 2.419437 1.442886 13 C 4.041212 2.867280 4.877099 1.402822 2.481058 14 C 2.844470 2.980841 5.882154 2.434532 3.836359 15 C 3.700565 3.818376 5.621761 2.925348 5.026943 16 C 1.737349 4.184287 7.176856 2.947269 4.245012 17 C 1.721075 6.279026 9.546837 5.004204 5.905275 18 C 2.542827 6.290220 8.813905 4.101248 5.280737 19 C 8.193936 11.498831 12.302533 7.982215 9.014462 20 C 3.987574 7.568258 9.518845 4.770164 5.951233 21 C 4.706758 8.644931 10.865093 6.092323 6.946058 22 C 6.078933 9.865794 11.664281 6.971675 7.831844 23 C 6.763902 10.137575 11.256209 6.767049 7.853155 24 C 6.291258 9.239607 9.961457 5.604565 6.984649 25 C 4.976207 7.926419 9.021630 4.472547 5.981195 26 C 5.260168 2.372344 3.616783 2.351836 3.001815 27 C 6.426495 3.621316 2.344723 2.644122 3.617776 28 C 7.587601 4.074733 1.341128 4.027525 4.630720 29 C 7.819134 3.614861 2.345941 4.936182 5.113865 30 C 6.895606 2.344832 3.602873 4.786480 4.696087 31 C 5.579431 1.358924 4.057138 3.673512 3.678865 32 H 7.993345 6.950933 6.759094 4.712323 3.121944 33 H 6.840360 3.482439 4.793533 4.180962 2.135190 34 H 4.183745 4.773008 5.744414 0.973709 3.112946 35 H 2.844946 2.253082 6.207902 3.351840 4.130096 36 H 2.459719 7.191400 10.625097 6.067070 6.835566 37 H 4.432076 8.648907 11.384477 6.598515 7.217997 38 H 6.779737 10.723991 12.708935 7.995694 8.686170 39 H 7.114692 9.685026 9.807746 5.782463 7.295975 40 H 4.911849 7.314533 8.017631 3.610620 5.475766 41 H 6.580307 4.508644 2.587507 2.250825 3.716766 42 H 8.852544 4.506165 2.581160 5.977737 6.078068 43 H 7.320498 2.551362 4.504916 5.751490 5.429492 44 H 4.196398 2.288920 6.091374 3.354742 2.078626 45 H 3.532768 3.809103 6.748722 2.735426 2.036504 46 H 4.195052 4.648388 5.508139 2.566138 5.113193 47 H 3.445452 4.404590 6.596187 3.910432 5.940466 48 H 4.595106 3.503801 4.897239 3.318805 5.240262 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344799 6.324212 0.000000 9 N 8.968259 11.003384 7.624357 0.000000 10 C 1.317314 1.359068 5.620631 9.679120 0.000000 11 C 2.204088 1.315250 5.585585 11.138905 2.084753 12 C 2.426144 3.595909 3.325415 9.942559 3.463160 13 C 3.289147 4.355559 2.954964 9.974280 4.253916 14 C 4.588740 5.855035 2.475425 10.038934 5.689416 15 C 5.697828 6.848644 3.184100 10.375513 6.709024 16 C 4.671105 6.386701 1.298710 8.881522 5.931568 17 C 5.980573 8.012536 2.301881 7.754401 7.296126 18 C 5.149509 7.279629 1.380734 6.857943 6.443172 19 C 8.042817 10.145051 6.484580 1.156607 8.844352 20 C 5.487805 7.721782 2.463364 5.385441 6.688102 21 C 6.400100 8.657647 3.727744 4.825811 7.561223 22 C 7.096790 9.339895 4.870742 3.504416 8.138525 23 C 6.994416 9.175300 5.082223 2.591311 7.925689 24 C 6.163470 8.291239 4.244898 3.508567 7.089004 25 C 5.354258 7.522211 2.866254 4.830108 6.426235 26 C 4.035288 4.310318 4.421675 11.323113 4.634800 27 C 4.397654 4.343961 5.201153 11.523702 4.720541 28 C 5.483266 4.918317 6.549590 12.845049 5.573959 29 C 6.178835 5.427165 7.207824 13.912010 6.274923 30 C 5.927115 5.396156 6.671585 13.755416 6.210114 31 C 4.923217 4.860904 5.338267 12.523475 5.441550 32 H 2.097042 2.149641 6.231671 9.335363 1.080478 33 H 3.231910 2.144165 6.090727 12.101443 3.144947 34 H 3.097227 4.825708 1.979821 8.131785 4.188767 35 H 5.088358 6.133278 3.314784 10.929825 6.140257 36 H 6.853210 8.915531 3.342691 7.703658 8.157465 37 H 6.793216 9.019244 4.065610 5.629774 7.990174 38 H 7.934120 10.162821 5.829619 3.481334 8.947548 39 H 6.406994 8.399739 4.884744 3.489234 7.195497 40 H 4.939733 6.988110 2.515525 5.645366 5.981555 41 H 4.172803 4.360059 4.963715 10.738530 4.484728 42 H 7.122580 6.145863 8.282872 14.917286 7.095975 43 H 6.721939 6.096925 7.418539 14.650046 6.992089 44 H 3.258196 3.982594 4.047711 10.873853 4.127585 45 H 2.496579 4.184045 2.706046 9.111426 3.733006 46 H 5.558097 6.819850 3.003941 9.655265 6.540043 47 H 6.597059 7.853253 3.483009 10.561978 7.675529 48 H 6.056585 6.863731 4.187420 11.335428 6.923904 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334502 1.550799 0.000000 14 C 4.770535 2.548942 1.561376 0.000000 15 C 5.833720 3.914753 2.551584 1.533541 0.000000 16 C 5.428573 2.964198 2.519227 1.504763 2.480709 17 C 7.208600 4.782170 4.815573 3.914736 4.671663 18 C 6.614042 4.348081 4.261786 3.671085 4.357324 19 C 10.191558 8.873450 8.896768 8.913706 9.279554 20 C 7.281332 5.302254 5.264787 4.932397 5.493771 21 C 8.277395 6.342765 6.506336 6.140928 6.780664 22 C 9.124475 7.407563 7.565819 7.335730 7.895851 23 C 9.087042 7.585169 7.594551 7.532242 7.944890 24 C 8.185685 6.738307 6.562726 6.588089 6.884502 25 C 7.236384 5.551613 5.312940 5.228981 5.574948 26 C 3.240399 2.506113 1.523123 2.533790 3.003027 27 C 3.588889 3.563014 2.532739 3.624582 3.675317 28 C 4.245984 4.693985 3.802757 4.770295 4.680465 29 C 4.593823 5.048859 4.341791 5.120549 5.127307 30 C 4.321004 4.365819 3.838951 4.415236 4.667885 31 C 3.654597 3.092136 2.552577 3.115199 3.633719 32 H 3.127004 4.448756 5.181254 6.588324 7.550791 33 H 1.080609 2.864673 3.525262 4.844734 5.852335 34 H 4.228372 2.612880 1.929933 2.537001 3.130281 35 H 4.925140 2.758458 2.164594 1.092145 2.157139 36 H 8.140421 5.745113 5.875939 4.952005 5.670002 37 H 8.551658 6.507017 6.800597 6.305903 7.054919 38 H 9.971369 8.272060 8.529087 8.267970 8.875476 39 H 8.405951 7.187923 6.900360 7.063033 7.226881 40 H 6.671026 5.059733 4.591105 4.600676 4.799993 41 H 3.845445 3.805527 2.729191 3.872213 3.824280 42 H 5.420320 6.093610 5.424310 6.172688 6.096017 43 H 4.995635 5.041196 4.682366 5.083116 5.380578 44 H 2.757665 1.090408 2.183194 2.830079 4.241093 45 H 3.311296 1.089473 2.177592 2.737741 4.172817 46 H 5.962920 4.191637 2.756438 2.160423 1.090824 47 H 6.804439 4.716023 3.505985 2.174095 1.092176 48 H 5.817926 4.242218 2.819474 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611645 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228846 0.000000 21 C 4.717835 3.031812 2.501269 3.717829 1.398058 22 C 5.971165 4.407064 3.771528 2.452554 2.418330 23 C 6.316179 5.201799 4.266668 1.434707 2.794143 24 C 5.532164 4.934315 3.760148 2.454302 2.417465 25 C 4.150513 3.753982 2.484056 3.720370 1.397432 26 C 3.861534 6.242023 5.752544 10.273636 6.754816 27 C 4.881607 7.248102 6.571912 10.538452 7.387215 28 C 6.132601 8.535316 7.922268 11.879579 8.767532 29 C 6.571723 8.977683 8.550297 12.907361 9.545173 30 C 5.856534 8.192238 7.943520 12.700858 9.071467 31 C 4.511847 6.830024 6.585495 11.448783 7.735058 32 H 6.708747 7.883368 6.941346 8.596936 6.968247 33 H 5.715850 7.639379 7.176467 11.125316 7.994713 34 H 2.505676 4.245242 3.222519 7.079033 3.802277 35 H 2.120441 4.264707 4.329259 9.791342 5.697326 36 H 3.491109 1.079132 2.201897 6.600779 2.930566 37 H 4.823589 2.746430 2.724126 4.583339 2.156613 38 H 6.860743 5.074132 4.646182 2.668897 3.401941 39 H 6.173061 5.871994 4.629505 2.672213 3.400688 40 H 3.766195 4.018013 2.680111 4.594712 2.145605 41 H 4.912541 7.164011 6.314252 9.796403 6.944139 42 H 7.637148 10.045074 9.628275 13.928207 10.617636 43 H 6.489900 8.735800 8.628747 13.577600 9.831273 44 H 3.389184 5.145264 4.979008 9.790016 6.073081 45 H 2.551505 3.920301 3.492200 8.027719 4.408004 46 H 2.761951 4.796870 4.202244 8.596156 5.104594 47 H 2.690904 4.480881 4.406199 9.457245 5.600421 48 H 3.434349 5.704175 5.410983 10.255214 6.538557 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417882 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019422 9.055882 9.010492 7.906695 6.701311 27 C 8.710601 9.615774 9.373406 8.157556 7.076341 28 C 10.091461 10.999024 10.737177 9.503186 8.444368 29 C 10.829594 11.836183 11.702585 10.525985 9.386842 30 C 10.289401 11.394233 11.422277 10.340491 9.114431 31 C 8.930740 10.057797 10.142674 9.109415 7.852639 32 H 7.748513 8.151312 7.826920 7.044502 6.582954 33 H 9.020303 9.952649 9.971094 9.051009 8.020833 34 H 5.125626 6.001310 5.830368 4.707227 3.532707 35 H 6.794499 8.060670 8.386913 7.530288 6.158578 36 H 2.929820 4.248298 5.263257 5.269910 4.273327 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146708 1.083867 2.151699 3.398587 3.866357 39 H 3.864562 3.398808 2.151046 1.083880 2.146605 40 H 3.387750 3.865443 3.390615 2.142933 1.082932 41 H 8.287165 9.077883 8.702672 7.433007 6.453048 42 H 11.907886 12.903884 12.743004 11.547187 10.429442 43 H 10.999880 12.156937 12.270448 11.237323 9.979047 44 H 7.031611 8.173746 8.474212 7.697804 6.476008 45 H 5.349069 6.434975 6.719209 5.995961 4.816123 46 H 6.457708 7.444862 7.324588 6.168843 4.938832 47 H 6.796278 7.952863 8.107295 7.141751 5.829094 48 H 7.839940 8.942185 8.942962 7.832057 6.550477 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375724 2.716025 2.388276 1.381738 32 H 5.611083 5.565227 6.393835 7.183359 7.219584 33 H 3.042768 3.466354 3.851912 3.895595 3.512714 34 H 3.200701 3.615455 4.999271 5.878894 5.635984 35 H 2.748391 4.026712 4.977718 5.028597 4.074112 36 H 7.296498 8.323289 9.605073 10.016843 9.187265 37 H 8.320011 9.150082 10.514263 11.136911 10.472957 38 H 10.033018 10.637638 12.021224 12.827322 12.339095 39 H 8.129643 8.196838 9.492687 10.610110 10.565909 40 H 5.882797 6.142713 7.491851 8.486133 8.306162 41 H 2.144379 1.081201 2.145029 3.400279 3.866459 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716112 3.950516 4.873483 4.922899 3.996107 45 H 3.453902 4.477313 5.691408 6.104952 5.400439 46 H 3.319546 3.663754 4.763784 5.475634 5.252272 47 H 4.012874 4.735689 5.661605 5.993374 5.440166 48 H 2.672647 3.195701 3.950227 4.277159 3.896933 31 32 33 34 35 31 C 0.000000 32 H 6.483923 0.000000 33 H 3.058021 4.158281 0.000000 34 H 4.434145 4.814110 4.817070 0.000000 35 H 2.805570 7.113619 4.799771 3.531284 0.000000 36 H 7.828614 8.693482 8.580082 5.281674 5.211907 37 H 9.094937 8.248301 9.230073 5.663452 6.806625 38 H 10.988976 8.918123 10.804200 7.026521 8.930654 39 H 9.408761 7.054877 9.294794 4.979347 8.067566 40 H 7.100185 6.208571 7.413991 2.736084 5.613550 41 H 3.363486 5.185963 4.004698 3.177902 4.516094 42 H 3.384171 7.961029 4.658015 6.930641 6.036837 43 H 2.129966 8.021346 4.066495 6.552395 4.538958 44 H 2.769754 5.161918 2.731051 3.613373 2.597058 45 H 4.082218 4.579210 3.808976 2.518542 3.043970 46 H 4.256896 7.273127 6.134735 2.689263 3.057134 47 H 4.448004 8.510534 6.798319 3.945981 2.525972 48 H 3.098758 7.810726 5.670000 3.788974 2.475721 36 37 38 39 40 36 H 0.000000 37 H 2.316705 0.000000 38 H 4.714121 2.460133 0.000000 39 H 6.282423 4.948541 4.291517 0.000000 40 H 4.739764 4.288342 4.949277 2.474888 0.000000 41 H 8.239561 8.838558 10.122315 7.367867 5.472379 42 H 11.080170 12.219788 13.899450 11.591234 9.509643 43 H 9.681042 11.097944 13.068786 11.517206 9.215176 44 H 6.043322 7.053013 8.983029 8.205664 6.031956 45 H 4.831168 5.465740 7.258935 6.560893 4.499898 46 H 5.806012 6.889758 8.470736 6.395668 4.056851 47 H 5.370628 6.979097 8.883899 7.560674 5.167524 48 H 6.700210 8.116084 9.932192 8.098394 5.710655 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441464 5.919381 4.469391 0.000000 45 H 4.560385 7.160310 6.041322 1.774007 0.000000 46 H 3.499753 6.436988 6.087597 4.752842 4.375517 47 H 4.900831 6.914260 6.022184 4.939783 4.826473 48 H 3.547586 5.178796 4.598596 4.434787 4.737025 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338055 0.0735401 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1355213476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0944147641 Hartrees. 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-44707.chk" B after Tr= 0.000019 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000022 -0.000000218 -0.000000251 2 9 0.000000079 -0.000000162 -0.000000172 3 9 0.000000363 0.000000327 0.000000178 4 8 0.000000092 0.000000098 0.000000038 5 7 -0.000000109 0.000000079 0.000000227 6 7 -0.000000305 0.000000141 0.000000204 7 7 -0.000000235 0.000000315 0.000000315 8 7 0.000000052 -0.000000110 -0.000000101 9 7 -0.000000089 -0.000000033 0.000000260 10 6 -0.000000319 0.000000179 0.000000273 11 6 -0.000000229 0.000000146 0.000000176 12 6 -0.000000202 0.000000016 0.000000060 13 6 0.000000017 0.000000031 -0.000000088 14 6 0.000000108 -0.000000123 -0.000000178 15 6 0.000000288 -0.000000138 -0.000000193 16 6 -0.000000032 -0.000000266 -0.000000115 17 6 -0.000000076 -0.000000299 -0.000000326 18 6 -0.000000073 -0.000000172 -0.000000133 19 6 -0.000000370 0.000000308 -0.000000183 20 6 -0.000000045 -0.000000109 -0.000000088 21 6 -0.000000068 -0.000000154 -0.000000027 22 6 -0.000000124 -0.000000218 -0.000000119 23 6 -0.000000125 0.000000003 0.000000068 24 6 -0.000000022 0.000000095 0.000000270 25 6 -0.000000004 -0.000000065 0.000000051 26 6 0.000000099 0.000000033 0.000000004 27 6 0.000000230 0.000000177 0.000000112 28 6 0.000000322 0.000000229 0.000000079 29 6 0.000000189 0.000000153 0.000000056 30 6 0.000000125 -0.000000003 0.000000007 31 6 0.000000003 0.000000068 -0.000000053 32 1 -0.000000320 0.000000328 0.000000403 33 1 -0.000000165 0.000000093 0.000000129 34 1 0.000000088 -0.000000024 0.000000065 35 1 0.000000065 -0.000000158 -0.000000189 36 1 -0.000000147 -0.000000351 -0.000000268 37 1 -0.000000275 -0.000000286 -0.000000161 38 1 -0.000000301 -0.000000194 -0.000000118 39 1 0.000000017 0.000000201 0.000000139 40 1 0.000000108 0.000000114 0.000000027 41 1 0.000000262 0.000000238 0.000000153 42 1 0.000000302 0.000000192 0.000000053 43 1 0.000000133 -0.000000048 -0.000000077 44 1 -0.000000085 -0.000000127 0.000000010 45 1 -0.000000186 -0.000000046 0.000000005 46 1 0.000000309 -0.000000021 -0.000000111 47 1 0.000000329 -0.000000172 -0.000000270 48 1 0.000000347 -0.000000068 -0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000403 RMS 0.000000182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000051 Search for a local minimum. Step number 172 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 DE= 4.50D-11 DEPred=-3.83D-12 R=-1.18D+01 Trust test=-1.18D+01 RLast= 3.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00046 0.00188 0.00333 0.00445 0.00661 Eigenvalues --- 0.00733 0.00809 0.01122 0.01295 0.01471 Eigenvalues --- 0.01594 0.01695 0.01755 0.01756 0.01853 Eigenvalues --- 0.01948 0.02017 0.02073 0.02126 0.02165 Eigenvalues --- 0.02183 0.02195 0.02226 0.02271 0.02281 Eigenvalues --- 0.02360 0.02439 0.02524 0.02686 0.02855 Eigenvalues --- 0.03135 0.03528 0.03995 0.04198 0.04662 Eigenvalues --- 0.04694 0.04896 0.05189 0.05456 0.05514 Eigenvalues --- 0.05607 0.05852 0.06508 0.06561 0.07273 Eigenvalues --- 0.07626 0.07862 0.08629 0.09073 0.11820 Eigenvalues --- 0.12392 0.13064 0.13413 0.13983 0.14515 Eigenvalues --- 0.14772 0.14957 0.15268 0.15582 0.15646 Eigenvalues --- 0.15829 0.15876 0.16055 0.16222 0.18155 Eigenvalues --- 0.18269 0.18418 0.18934 0.19292 0.20190 Eigenvalues --- 0.20723 0.20898 0.21469 0.22105 0.22309 Eigenvalues --- 0.22576 0.23041 0.23136 0.23389 0.23504 Eigenvalues --- 0.23797 0.24812 0.25011 0.26223 0.26670 Eigenvalues --- 0.27571 0.27832 0.28207 0.29268 0.31154 Eigenvalues --- 0.31499 0.31940 0.33221 0.33530 0.33739 Eigenvalues --- 0.34156 0.34540 0.34660 0.35053 0.35281 Eigenvalues --- 0.35411 0.35541 0.35695 0.35732 0.35809 Eigenvalues --- 0.36070 0.36323 0.36533 0.36684 0.37090 Eigenvalues --- 0.37460 0.38074 0.38848 0.39006 0.40326 Eigenvalues --- 0.41191 0.42122 0.42531 0.42658 0.43669 Eigenvalues --- 0.45055 0.45830 0.46194 0.46901 0.47588 Eigenvalues --- 0.48285 0.48667 0.49152 0.49756 0.50281 Eigenvalues --- 0.52136 0.53418 0.54335 0.55335 0.56376 Eigenvalues --- 0.60872 0.63910 1.28975 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-3.99951104D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.64787119D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 -0.00000 0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 -0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 -0.00000 0.00000 0.00000 0.00000 2.56799 R4 2.53436 0.00000 0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 0.00000 0.00000 0.00000 0.00000 2.65095 R6 1.84004 0.00000 0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 -0.00000 0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 0.00000 0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 0.00000 0.00000 0.00000 0.00000 2.48936 R11 2.56827 0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 0.00000 0.00000 0.00000 0.00000 2.48546 R13 2.45421 0.00000 0.00000 -0.00000 -0.00000 2.45421 R14 2.60921 -0.00000 0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.93058 0.00000 0.00000 0.00000 0.00000 2.93059 R19 2.06057 -0.00000 0.00000 0.00000 0.00000 2.06057 R20 2.05881 0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95057 0.00000 0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 0.00000 0.00000 -0.00000 -0.00000 2.87828 R23 2.89797 0.00000 0.00000 0.00000 0.00000 2.89797 R24 2.84359 0.00000 0.00000 0.00000 0.00000 2.84359 R25 2.06386 0.00000 0.00000 0.00000 0.00000 2.06386 R26 2.06136 -0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 0.00000 0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 -0.00000 0.00000 0.00000 0.00000 2.57710 R30 2.03926 0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78286 0.00000 0.00000 0.00000 0.00000 2.78286 R32 2.71120 -0.00000 0.00000 -0.00001 -0.00001 2.71120 R33 2.64195 -0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 -0.00000 0.00000 0.00000 0.00000 2.64076 R35 2.61441 -0.00000 0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 0.00000 -0.00000 -0.00000 2.63929 R40 2.61617 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R42 2.04644 0.00000 0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 0.00000 0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 0.00000 0.00000 0.00000 0.00000 2.63054 R45 2.61577 0.00000 0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 0.00000 0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 0.00000 0.00000 0.00000 0.00000 2.62515 R49 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 -0.00000 0.00000 -0.00000 -0.00000 1.55983 A2 1.87129 0.00000 0.00000 -0.00000 -0.00000 1.87129 A3 1.91139 0.00000 0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 -0.00000 0.00000 -0.00000 -0.00000 2.10248 A5 2.26616 -0.00000 0.00000 0.00000 0.00000 2.26616 A6 1.78736 -0.00000 0.00000 0.00000 0.00000 1.78736 A7 1.78766 -0.00000 0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 -0.00000 0.00000 0.00000 0.00000 1.96260 A9 2.00995 0.00000 0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 -0.00000 0.00000 0.00000 0.00000 2.12365 A11 2.14956 -0.00000 0.00000 0.00000 0.00000 2.14956 A12 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92835 A13 2.14303 0.00000 0.00000 0.00000 0.00000 2.14303 A14 2.21180 -0.00000 0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 0.00000 0.00000 -0.00000 -0.00000 1.95291 A16 1.91093 -0.00000 0.00000 0.00000 0.00000 1.91093 A17 1.85398 -0.00000 0.00000 -0.00000 -0.00000 1.85398 A18 1.92479 -0.00000 0.00000 0.00000 0.00000 1.92479 A19 1.91805 0.00000 0.00000 0.00000 0.00000 1.91806 A20 1.90135 0.00000 0.00000 -0.00000 -0.00000 1.90135 A21 1.91807 0.00000 0.00000 0.00000 0.00000 1.91807 A22 1.92542 0.00000 0.00000 0.00000 0.00000 1.92542 A23 1.86601 -0.00000 0.00000 -0.00000 -0.00000 1.86601 A24 1.91940 -0.00000 0.00000 0.00000 0.00000 1.91941 A25 1.90637 0.00000 0.00000 -0.00000 -0.00000 1.90637 A26 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A27 1.93838 0.00000 0.00000 0.00000 0.00000 1.93838 A28 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92828 A29 1.88523 -0.00000 0.00000 0.00000 0.00000 1.88523 A30 1.91051 -0.00000 0.00000 -0.00000 -0.00000 1.91050 A31 1.90815 0.00000 0.00000 0.00000 0.00000 1.90815 A32 1.89248 0.00000 0.00000 0.00000 0.00000 1.89248 A33 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A34 1.93145 0.00000 0.00000 -0.00000 -0.00000 1.93145 A35 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A36 1.90149 -0.00000 0.00000 -0.00000 -0.00000 1.90149 A37 1.89358 0.00000 0.00000 -0.00000 -0.00000 1.89358 A38 1.89263 -0.00000 0.00000 0.00000 0.00000 1.89263 A39 1.98376 0.00000 0.00000 0.00000 0.00000 1.98376 A40 2.13780 -0.00000 0.00000 0.00000 0.00000 2.13780 A41 2.16148 -0.00000 0.00000 -0.00000 -0.00000 2.16148 A42 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A43 2.11514 -0.00000 0.00000 0.00000 0.00000 2.11514 A44 2.23918 -0.00000 0.00000 -0.00000 -0.00000 2.23918 A45 1.98988 -0.00000 0.00000 -0.00000 -0.00000 1.98987 A46 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A47 2.21023 0.00000 0.00000 0.00000 0.00000 2.21023 A48 2.11537 0.00000 0.00000 0.00000 0.00000 2.11537 A49 2.09193 -0.00000 0.00000 0.00000 0.00000 2.09193 A50 2.07588 -0.00000 0.00000 -0.00000 -0.00000 2.07588 A51 2.10804 -0.00000 0.00000 -0.00000 -0.00000 2.10804 A52 2.09622 0.00000 0.00000 -0.00000 -0.00000 2.09622 A53 2.07874 0.00000 0.00000 0.00000 0.00000 2.07874 A54 2.09142 0.00000 0.00000 0.00000 0.00000 2.09142 A55 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A56 2.08959 0.00000 0.00000 0.00000 0.00000 2.08960 A57 2.09402 0.00000 0.00000 -0.00000 -0.00000 2.09401 A58 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09751 A59 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A60 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A61 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A62 2.10055 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A63 2.10640 -0.00000 0.00000 -0.00000 -0.00000 2.10640 A64 2.08099 0.00000 0.00000 -0.00000 -0.00000 2.08099 A65 2.09578 0.00000 0.00000 0.00000 0.00000 2.09578 A66 2.10508 0.00000 0.00000 0.00000 0.00000 2.10508 A67 2.13234 -0.00000 0.00000 0.00000 0.00000 2.13234 A68 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 A69 2.09118 -0.00000 0.00000 0.00000 0.00000 2.09118 A70 2.09001 0.00000 0.00000 -0.00000 -0.00000 2.09001 A71 2.10194 0.00000 0.00000 -0.00000 -0.00000 2.10194 A72 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 A73 2.07411 0.00000 0.00000 -0.00000 -0.00000 2.07410 A74 2.13734 -0.00000 0.00000 0.00000 0.00000 2.13734 A75 2.06441 0.00000 0.00000 -0.00000 -0.00000 2.06441 A76 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09257 A77 2.12621 0.00000 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-3.14016 D120 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D121 3.13450 0.00000 0.00000 0.00001 0.00001 3.13451 D122 0.00165 -0.00000 0.00000 0.00000 0.00000 0.00166 D123 -0.00727 0.00000 0.00000 0.00001 0.00001 -0.00726 D124 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 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 0.000025 0.000004 NO Predicted change in Energy=-9.510287D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003741 7.876473 6.631062 2 9 0 -2.037023 10.798957 2.859962 3 9 0 2.342064 9.516999 -0.057521 4 8 0 1.068432 8.394020 4.422446 5 7 0 1.132532 11.116137 5.112547 6 7 0 2.111642 10.809796 5.992491 7 7 0 2.806415 12.409970 4.556698 8 7 0 -0.505594 7.375482 6.475047 9 7 0 3.789903 4.382662 12.017833 10 6 0 3.088097 11.611708 5.619946 11 6 0 1.571721 12.064834 4.262936 12 6 0 -0.112524 10.386966 5.120448 13 6 0 -0.073889 9.166372 4.164601 14 6 0 -1.363306 8.304987 4.347123 15 6 0 -1.347215 7.085082 3.417972 16 6 0 -1.492535 7.846436 5.774478 17 6 0 -2.215685 7.206423 8.006599 18 6 0 -0.890199 7.013089 7.750653 19 6 0 3.003257 4.831862 11.298704 20 6 0 0.112399 6.461227 8.677405 21 6 0 -0.129328 6.399468 10.053022 22 6 0 0.812308 5.864709 10.914058 23 6 0 2.024253 5.386521 10.408604 24 6 0 2.280167 5.453536 9.037235 25 6 0 1.330331 5.986960 8.182907 26 6 0 0.038768 9.658098 2.727446 27 6 0 1.154997 9.346327 1.957290 28 6 0 1.257125 9.832087 0.665146 29 6 0 0.283185 10.631349 0.093055 30 6 0 -0.835644 10.950744 0.852005 31 6 0 -0.934580 10.461745 2.140528 32 1 0 4.037320 11.627599 6.135850 33 1 0 0.962417 12.462160 3.463813 34 1 0 0.964542 8.014178 5.312971 35 1 0 -2.224909 8.931444 4.106346 36 1 0 -2.763558 6.975354 8.907137 37 1 0 -1.054914 6.790399 10.460663 38 1 0 0.620379 5.822200 11.979948 39 1 0 3.222283 5.085582 8.647596 40 1 0 1.524143 6.036128 7.118595 41 1 0 1.941965 8.734614 2.376196 42 1 0 0.407221 10.991278 -0.920808 43 1 0 -1.632901 11.572141 0.462397 44 1 0 -0.928027 11.056610 4.845633 45 1 0 -0.261663 10.050351 6.145826 46 1 0 -0.449595 6.493831 3.603973 47 1 0 -2.225822 6.459123 3.588481 48 1 0 -1.344573 7.398992 2.372619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867921 0.000000 3 F 8.718148 5.415859 0.000000 4 O 4.661377 4.227166 4.790963 0.000000 5 N 5.469009 3.901387 5.545252 2.808962 0.000000 6 N 5.931213 5.198488 6.190885 3.064196 1.351592 7 N 7.655945 5.378956 5.465887 4.377952 2.187432 8 N 2.552660 5.209059 7.441082 2.779955 4.304923 9 N 9.347599 12.609065 13.201206 9.010400 10.004213 10 C 7.216982 5.877494 6.097377 3.983286 2.080212 11 C 6.639671 4.073550 5.074568 3.708587 1.347127 12 C 4.116268 2.997204 5.795965 2.419441 1.442885 13 C 4.041200 2.867283 4.877098 1.402822 2.481056 14 C 2.844473 2.980844 5.882145 2.434533 3.836358 15 C 3.700584 3.818387 5.621749 2.925344 5.026941 16 C 1.737348 4.184287 7.176848 2.947269 4.245006 17 C 1.721076 6.279021 9.546825 5.004195 5.905248 18 C 2.542828 6.290220 8.813891 4.101240 5.280724 19 C 8.193934 11.498827 12.302501 7.982196 9.014447 20 C 3.987577 7.568260 9.518828 4.770154 5.951224 21 C 4.706761 8.644936 10.865075 6.092311 6.946045 22 C 6.078937 9.865797 11.664258 6.971660 7.831830 23 C 6.763905 10.137575 11.256182 6.767033 7.853145 24 C 6.291261 9.239608 9.961433 5.604554 6.984646 25 C 4.976210 7.926420 9.021610 4.472539 5.981194 26 C 5.260159 2.372347 3.616783 2.351834 3.001817 27 C 6.426485 3.621318 2.344722 2.644120 3.617787 28 C 7.587592 4.074734 1.341127 4.027523 4.630732 29 C 7.819128 3.614863 2.345939 4.936180 5.113874 30 C 6.895599 2.344833 3.602872 4.786480 4.696094 31 C 5.579421 1.358924 4.057138 3.673512 3.678869 32 H 7.993292 6.950952 6.759169 4.712333 3.121944 33 H 6.840351 3.482459 4.793453 4.180906 2.135191 34 H 4.183729 4.773011 5.744408 0.973709 3.112963 35 H 2.844949 2.253082 6.207890 3.351841 4.130101 36 H 2.459720 7.191392 10.625085 6.067060 6.835533 37 H 4.432079 8.648915 11.384463 6.598505 7.217982 38 H 6.779740 10.723994 12.708911 7.995678 8.686154 39 H 7.114693 9.685023 9.807717 5.782451 7.295973 40 H 4.911852 7.314534 8.017612 3.610616 5.475772 41 H 6.580296 4.508646 2.587506 2.250822 3.716779 42 H 8.852537 4.506167 2.581159 5.977734 6.078079 43 H 7.320491 2.551362 4.504916 5.751490 5.429499 44 H 4.196381 2.288918 6.091372 3.354746 2.078627 45 H 3.532731 3.809097 6.748731 2.735438 2.036503 46 H 4.195072 4.648397 5.508126 2.566130 5.113183 47 H 3.445480 4.404605 6.596175 3.910426 5.940462 48 H 4.595123 3.503819 4.897226 3.318804 5.240269 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344801 6.324203 0.000000 9 N 8.968242 11.003339 7.624352 0.000000 10 C 1.317315 1.359068 5.620625 9.679080 0.000000 11 C 2.204086 1.315251 5.585579 11.138874 2.084753 12 C 2.426140 3.595910 3.325429 9.942561 3.463159 13 C 3.289159 4.355551 2.954964 9.974268 4.253922 14 C 4.588743 5.855030 2.475421 10.038924 5.689417 15 C 5.697836 6.848633 3.184079 10.375483 6.709026 16 C 4.671094 6.386690 1.298710 8.881518 5.931555 17 C 5.980525 8.012503 2.301878 7.754399 7.296078 18 C 5.149482 7.279604 1.380732 6.857939 6.443140 19 C 8.042796 10.145005 6.484574 1.156607 8.844309 20 C 5.487785 7.721755 2.463363 5.385437 6.688071 21 C 6.400066 8.657615 3.727745 4.825802 7.561179 22 C 7.096758 9.339857 4.870741 3.504405 8.138479 23 C 6.994398 9.175262 5.082220 2.591306 7.925652 24 C 6.163472 8.291208 4.244896 3.508567 7.088984 25 C 5.354261 7.522186 2.866252 4.830106 6.426220 26 C 4.035311 4.310317 4.421672 11.323097 4.634820 27 C 4.397699 4.343963 5.201146 11.523681 4.720580 28 C 5.483312 4.918328 6.549582 12.845026 5.574007 29 C 6.178870 5.427180 7.207820 13.911991 6.274963 30 C 5.927138 5.396174 6.671584 13.755403 6.210144 31 C 4.923233 4.860916 5.338267 12.523464 5.441571 32 H 2.097044 2.149641 6.231663 9.335312 1.080479 33 H 3.231909 2.144166 6.090721 12.101414 3.144947 34 H 3.097267 4.825706 1.979811 8.131774 4.188788 35 H 5.088361 6.133284 3.314786 10.929822 6.140263 36 H 6.853151 8.915491 3.342688 7.703657 8.157406 37 H 6.793172 9.019216 4.065613 5.629762 7.990126 38 H 7.934080 10.162781 5.829618 3.481319 8.947495 39 H 6.407006 8.399706 4.884740 3.489239 7.195484 40 H 4.939754 6.988090 2.515522 5.645365 5.981555 41 H 4.172859 4.360057 4.963705 10.738507 4.484774 42 H 7.122618 6.145884 8.282867 14.917265 7.096019 43 H 6.721957 6.096948 7.418540 14.650035 6.992117 44 H 3.258188 3.982603 4.047733 10.873863 4.127584 45 H 2.496566 4.184045 2.706070 9.111440 3.732998 46 H 5.558102 6.819824 3.003915 9.655227 6.540037 47 H 6.597060 7.853243 3.482981 10.561941 7.675527 48 H 6.056605 6.863730 4.187403 11.335397 6.923920 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334484 1.550801 0.000000 14 C 4.770525 2.548945 1.561375 0.000000 15 C 5.833702 3.914757 2.551584 1.533542 0.000000 16 C 5.428564 2.964200 2.519225 1.504763 2.480705 17 C 7.208579 4.782155 4.815562 3.914736 4.671665 18 C 6.614026 4.348080 4.261779 3.671083 4.357312 19 C 10.191526 8.873450 8.896754 8.913694 9.279522 20 C 7.281316 5.302259 5.264780 4.932393 5.493751 21 C 8.277381 6.342768 6.506330 6.140927 6.780649 22 C 9.124455 7.407566 7.565810 7.335727 7.895831 23 C 9.087017 7.585174 7.594541 7.532234 7.944862 24 C 8.185663 6.738317 6.562720 6.588081 6.884472 25 C 7.236366 5.551625 5.312935 5.228974 5.574920 26 C 3.240378 2.506112 1.523123 2.533787 3.003030 27 C 3.588864 3.563019 2.532739 3.624574 3.675308 28 C 4.245965 4.693990 3.802757 4.770287 4.680457 29 C 4.593812 5.048860 4.341791 5.120546 5.127309 30 C 4.321002 4.365817 3.838952 4.415236 4.667894 31 C 3.654594 3.092133 2.552577 3.115200 3.633729 32 H 3.127005 4.448755 5.181265 6.588327 7.550798 33 H 1.080609 2.864676 3.525231 4.844720 5.852305 34 H 4.228363 2.612902 1.929933 2.536988 3.130249 35 H 4.925144 2.758463 2.164595 1.092145 2.157141 36 H 8.140396 5.745093 5.875927 4.952005 5.670008 37 H 8.551648 6.507018 6.800592 6.305906 7.054911 38 H 9.971349 8.272060 8.529077 8.267966 8.875457 39 H 8.405924 7.187933 6.900351 7.063021 7.226845 40 H 6.671008 5.059749 4.591102 4.600667 4.799959 41 H 3.845417 3.805536 2.729190 3.872202 3.824260 42 H 5.420312 6.093612 5.424310 6.172684 6.096018 43 H 4.995643 5.041193 4.682367 5.083117 5.380590 44 H 2.757678 1.090409 2.183198 2.830089 4.241104 45 H 3.311300 1.089473 2.177597 2.737744 4.172820 46 H 5.962887 4.191636 2.756435 2.160423 1.090824 47 H 6.804426 4.716025 3.505984 2.174094 1.092175 48 H 5.817915 4.242227 2.819480 2.172520 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432062 0.000000 18 C 2.227676 1.363744 0.000000 19 C 7.734137 6.611645 5.701352 0.000000 20 C 3.594663 2.534811 1.472625 4.228841 0.000000 21 C 4.717837 3.031815 2.501271 3.717822 1.398059 22 C 5.971166 4.407068 3.771530 2.452546 2.418330 23 C 6.316178 5.201802 4.266668 1.434703 2.794142 24 C 5.532163 4.934319 3.760148 2.454298 2.417465 25 C 4.150512 3.753985 2.484057 3.720366 1.397432 26 C 3.861531 6.242013 5.752536 10.273618 6.754807 27 C 4.881601 7.248091 6.571901 10.538428 7.387202 28 C 6.132594 8.535306 7.922257 11.879553 8.767519 29 C 6.571720 8.977675 8.550289 12.907339 9.545164 30 C 5.856533 8.192232 7.943516 12.700843 9.071463 31 C 4.511845 6.830017 6.585491 11.448770 7.735054 32 H 6.708732 7.883310 6.941307 8.596883 6.968207 33 H 5.715844 7.639372 7.176459 11.125286 7.994702 34 H 2.505664 4.245226 3.222505 7.079018 3.802265 35 H 2.120444 4.264711 4.329263 9.791339 5.697330 36 H 3.491107 1.079132 2.201897 6.600780 2.930568 37 H 4.823593 2.746433 2.724128 4.583332 2.156613 38 H 6.860743 5.074134 4.646182 2.668889 3.401940 39 H 6.173057 5.871996 4.629504 2.672213 3.400687 40 H 3.766193 4.018015 2.680111 4.594708 2.145604 41 H 4.912533 7.163997 6.314237 9.796375 6.944122 42 H 7.637144 10.045067 9.628267 13.928183 10.617626 43 H 6.489899 8.735796 8.628745 13.577587 9.831270 44 H 3.389195 5.145261 4.979019 9.790026 6.073097 45 H 2.551507 3.920281 3.492204 8.027732 4.408018 46 H 2.761948 4.796871 4.202227 8.596116 5.104568 47 H 2.690897 4.480884 4.406182 9.457208 5.600395 48 H 3.434348 5.704178 5.410972 10.255182 6.538539 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406328 1.397483 0.000000 24 C 2.780697 2.417878 1.396652 0.000000 25 C 2.407924 2.782530 2.407443 1.384415 0.000000 26 C 8.019414 9.055870 9.010478 7.906684 6.701302 27 C 8.710588 9.615757 9.373387 8.157539 7.076326 28 C 10.091448 10.999006 10.737156 9.503167 8.444352 29 C 10.829586 11.836170 11.702568 10.525970 9.386830 30 C 10.289398 11.394227 11.422267 10.340482 9.114424 31 C 8.930738 10.057792 10.142666 9.109408 7.852634 32 H 7.748455 8.151250 7.826872 7.044478 6.582935 33 H 9.020300 9.952640 9.971073 9.050984 8.020812 34 H 5.125614 6.001297 5.830356 4.707218 3.532697 35 H 6.794507 8.060676 8.386914 7.530287 6.158577 36 H 2.929823 4.248303 5.263262 5.269916 4.273331 37 H 1.084300 2.132836 3.384502 3.864726 3.394566 38 H 2.146706 1.083867 2.151697 3.398583 3.866355 39 H 3.864559 3.398804 2.151044 1.083879 2.146603 40 H 3.387749 3.865440 3.390613 2.142933 1.082931 41 H 8.287148 9.077861 8.702648 7.432987 6.453030 42 H 11.907878 12.903870 12.742986 11.547170 10.429428 43 H 10.999880 12.156934 12.270441 11.237316 9.979042 44 H 7.031628 8.173762 8.474227 7.697822 6.476027 45 H 5.349078 6.434986 6.719226 5.995986 4.816149 46 H 6.457686 7.444832 7.324552 6.168804 4.938795 47 H 6.796258 7.952838 8.107261 7.141712 5.829057 48 H 7.839927 8.942166 8.942935 7.832026 6.550450 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819037 2.426254 1.383715 0.000000 30 C 2.439838 2.785402 2.380334 1.389171 0.000000 31 C 1.392023 2.375725 2.716025 2.388277 1.381739 32 H 5.611112 5.565281 6.393899 7.183412 7.219622 33 H 3.042717 3.466283 3.851840 3.895540 3.512684 34 H 3.200698 3.615451 4.999267 5.878890 5.635983 35 H 2.748386 4.026702 4.977707 5.028590 4.074109 36 H 7.296488 8.323278 9.605062 10.016835 9.187259 37 H 8.320005 9.150072 10.514254 11.136907 10.472959 38 H 10.033005 10.637620 12.021206 12.827309 12.339088 39 H 8.129628 8.196817 9.492664 10.610090 10.565895 40 H 5.882788 6.142699 7.491836 8.486121 8.306154 41 H 2.144378 1.081200 2.145028 3.400277 3.866459 42 H 3.901651 3.398306 2.140400 1.082983 2.165461 43 H 3.404186 3.867988 3.379518 2.166308 1.083304 44 H 2.716109 3.950516 4.873480 4.922893 3.996099 45 H 3.453903 4.477321 5.691415 6.104953 5.400436 46 H 3.319546 3.663743 4.763775 5.475635 5.252279 47 H 4.012878 4.735680 5.661598 5.993379 5.440179 48 H 2.672656 3.195693 3.950221 4.277165 3.896949 31 32 33 34 35 31 C 0.000000 32 H 6.483950 0.000000 33 H 3.057997 4.158281 0.000000 34 H 4.434145 4.814136 4.817046 0.000000 35 H 2.805567 7.113624 4.799776 3.531277 0.000000 36 H 7.828606 8.693409 8.580076 5.281658 5.211912 37 H 9.094938 8.248234 9.230082 5.663441 6.806637 38 H 10.988970 8.918051 10.804195 7.026507 8.930660 39 H 9.408750 7.054866 9.294757 4.979337 8.067560 40 H 7.100180 6.208574 7.413964 2.736077 5.613545 41 H 3.363485 5.186026 4.004625 3.177897 4.516082 42 H 3.384172 7.961090 4.657965 6.930637 6.036828 43 H 2.129966 8.021381 4.066486 6.552395 4.538955 44 H 2.769747 5.161915 2.731076 3.613393 2.597071 45 H 4.082214 4.579199 3.808988 2.518575 3.043972 46 H 4.256903 7.273128 6.134687 2.689222 3.057135 47 H 4.448017 8.510533 6.798298 3.945945 2.525976 48 H 3.098776 7.810748 5.669971 3.788948 2.475724 36 37 38 39 40 36 H 0.000000 37 H 2.316703 0.000000 38 H 4.714124 2.460131 0.000000 39 H 6.282428 4.948538 4.291513 0.000000 40 H 4.739768 4.288341 4.949273 2.474887 0.000000 41 H 8.239547 8.838544 10.122292 7.367843 5.472363 42 H 11.080162 12.219784 13.899436 11.591212 9.509629 43 H 9.681037 11.097948 13.068783 11.517194 9.215169 44 H 6.043314 7.053029 8.983043 8.205679 6.031976 45 H 4.831141 5.465744 7.258942 6.560919 4.499929 46 H 5.806017 6.889743 8.470708 6.395623 4.056809 47 H 5.370638 6.979086 8.883876 7.560629 5.167481 48 H 6.700217 8.116079 9.932174 8.098356 5.710623 41 42 43 44 45 41 H 0.000000 42 H 4.279978 0.000000 43 H 4.949127 2.532342 0.000000 44 H 4.441468 5.919375 4.469382 0.000000 45 H 4.560400 7.160312 6.041317 1.774007 0.000000 46 H 3.499730 6.436988 6.087607 4.752848 4.375519 47 H 4.900811 6.914263 6.022202 4.939796 4.826474 48 H 3.547567 5.178800 4.598615 4.434802 4.737033 46 47 48 46 H 0.000000 47 H 1.776633 0.000000 48 H 1.771026 1.771518 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338053 0.0735403 0.0655830 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1370406297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0959340090 Hartrees. 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-44707.chk" B after Tr= -0.000033 0.000009 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001054 -0.000000003 2 9 0.000001082 -0.000000124 -0.000000390 3 9 0.000000739 -0.000000073 -0.000000147 4 8 -0.000000324 0.000000448 0.000000212 5 7 0.000000415 0.000000646 -0.000000522 6 7 0.000000953 0.000000037 0.000001814 7 7 -0.000001468 -0.000000405 0.000000120 8 7 0.000001303 0.000000032 -0.000000977 9 7 0.000000886 -0.000000368 0.000000847 10 6 -0.000000819 -0.000000081 -0.000000294 11 6 0.000000525 0.000001269 0.000000215 12 6 -0.000000861 -0.000000883 -0.000000631 13 6 0.000000007 0.000000643 -0.000000217 14 6 -0.000000194 -0.000000752 0.000000191 15 6 0.000000430 0.000000151 -0.000000713 16 6 -0.000000171 0.000000948 -0.000000494 17 6 0.000000108 0.000000072 0.000000172 18 6 -0.000001091 -0.000000897 0.000001001 19 6 0.000000779 -0.000000773 0.000001021 20 6 -0.000000055 -0.000000364 0.000000308 21 6 -0.000000246 0.000000069 -0.000000865 22 6 -0.000002483 0.000000694 0.000000144 23 6 -0.000000464 0.000000386 -0.000000308 24 6 0.000000128 0.000000393 -0.000001843 25 6 -0.000000572 0.000000345 0.000000486 26 6 -0.000001248 0.000000307 -0.000001267 27 6 0.000000076 0.000000172 0.000000486 28 6 0.000000803 0.000000682 0.000000217 29 6 -0.000000935 0.000000360 0.000000078 30 6 0.000000010 -0.000000302 0.000000659 31 6 -0.000000038 -0.000000170 -0.000000272 32 1 -0.000000439 0.000000259 0.000000436 33 1 -0.000000142 0.000000117 0.000000539 34 1 0.000000173 0.000000161 0.000000724 35 1 0.000000257 -0.000000375 0.000000011 36 1 -0.000000111 -0.000000278 -0.000000461 37 1 -0.000000134 -0.000000292 -0.000000139 38 1 -0.000000240 -0.000000170 0.000000465 39 1 0.000000505 -0.000000114 0.000000064 40 1 0.000000293 0.000000027 -0.000000374 41 1 0.000000686 0.000000174 0.000000324 42 1 0.000000437 0.000000371 -0.000000041 43 1 0.000000407 -0.000000181 -0.000000021 44 1 0.000000253 -0.000000648 -0.000000079 45 1 0.000000030 -0.000000226 -0.000000127 46 1 0.000000245 -0.000000022 -0.000000071 47 1 0.000000157 -0.000000195 -0.000000340 48 1 0.000000295 -0.000000019 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002483 RMS 0.000000598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002850 RMS 0.000000418 Search for a local minimum. Step number 173 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 DE= 1.13D-10 DEPred=-9.51D-12 R=-1.19D+01 Trust test=-1.19D+01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00211 0.00283 0.00335 0.00373 0.00462 Eigenvalues --- 0.00726 0.00832 0.01055 0.01310 0.01476 Eigenvalues --- 0.01532 0.01710 0.01761 0.01863 0.01886 Eigenvalues --- 0.01944 0.02080 0.02107 0.02132 0.02169 Eigenvalues --- 0.02178 0.02200 0.02228 0.02289 0.02294 Eigenvalues --- 0.02364 0.02409 0.02550 0.02652 0.02743 Eigenvalues --- 0.03253 0.03627 0.03920 0.04284 0.04606 Eigenvalues --- 0.04722 0.04959 0.05080 0.05458 0.05476 Eigenvalues --- 0.05538 0.05691 0.06062 0.06453 0.07171 Eigenvalues --- 0.07738 0.08146 0.08693 0.09098 0.11901 Eigenvalues --- 0.12092 0.13371 0.13506 0.14431 0.14654 Eigenvalues --- 0.14744 0.14844 0.15263 0.15588 0.15670 Eigenvalues --- 0.15774 0.15843 0.16003 0.16155 0.17460 Eigenvalues --- 0.18185 0.18656 0.19399 0.19804 0.20328 Eigenvalues --- 0.20722 0.21298 0.21790 0.22027 0.22351 Eigenvalues --- 0.22469 0.22771 0.23187 0.23448 0.23719 Eigenvalues --- 0.23990 0.24934 0.25229 0.25446 0.26961 Eigenvalues --- 0.27669 0.28275 0.28931 0.29768 0.31140 Eigenvalues --- 0.31444 0.32456 0.33240 0.33663 0.34000 Eigenvalues --- 0.34360 0.34576 0.34775 0.35236 0.35432 Eigenvalues --- 0.35511 0.35546 0.35654 0.35741 0.35914 Eigenvalues --- 0.35998 0.36470 0.36562 0.36773 0.37343 Eigenvalues --- 0.37760 0.38270 0.38613 0.39647 0.40845 Eigenvalues --- 0.41790 0.42262 0.42637 0.42887 0.43338 Eigenvalues --- 0.44750 0.45929 0.46690 0.46876 0.47275 Eigenvalues --- 0.48471 0.48755 0.48997 0.50217 0.51072 Eigenvalues --- 0.51401 0.52682 0.53849 0.55530 0.56346 Eigenvalues --- 0.60414 0.62775 1.28916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.35075921D-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= 2.10653507D-03 Quartic linear search produced a step of -0.92584. Iteration 1 RMS(Cart)= 0.00003508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 -0.00000 0.00000 3.28311 R2 3.25236 -0.00000 -0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 -0.00000 -0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 0.00000 0.00000 0.00000 2.53436 R5 2.65095 -0.00000 -0.00000 0.00000 -0.00000 2.65095 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55414 0.00000 0.00000 0.00000 0.00000 2.55414 R8 2.54570 0.00000 -0.00000 0.00000 0.00000 2.54570 R9 2.72666 0.00000 0.00000 0.00000 0.00000 2.72666 R10 2.48936 -0.00000 -0.00000 -0.00000 -0.00000 2.48936 R11 2.56827 0.00000 -0.00000 -0.00000 -0.00000 2.56827 R12 2.48546 -0.00000 -0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 0.00000 -0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 0.00000 -0.00000 2.04206 R18 2.93059 -0.00000 -0.00000 -0.00000 -0.00000 2.93058 R19 2.06057 -0.00000 -0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 0.00000 -0.00000 2.05881 R21 2.95057 0.00000 0.00000 0.00000 0.00000 2.95057 R22 2.87828 0.00000 0.00000 0.00000 0.00000 2.87829 R23 2.89797 0.00000 -0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 0.00000 -0.00000 -0.00000 -0.00000 2.84359 R25 2.06386 -0.00000 -0.00000 0.00000 -0.00000 2.06386 R26 2.06136 -0.00000 -0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 -0.00000 -0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 -0.00000 -0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 -0.00000 -0.00000 0.00000 -0.00000 2.78286 R32 2.71120 0.00000 0.00001 0.00000 0.00001 2.71120 R33 2.64195 -0.00000 -0.00000 0.00000 -0.00000 2.64195 R34 2.64076 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 -0.00000 0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 -0.00000 -0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63929 0.00000 0.00000 0.00000 0.00000 2.63929 R40 2.61616 0.00000 0.00000 -0.00000 0.00000 2.61617 R41 2.04823 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 0.00000 0.00000 -0.00000 0.00000 2.04644 R43 2.62958 0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63054 -0.00000 -0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R46 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R47 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R48 2.62515 -0.00000 -0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 -0.00000 -0.00000 2.61111 R51 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 0.00000 0.00000 0.00000 0.00000 1.55983 A2 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.319737D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003741 7.876453 6.631060 2 9 0 -2.037016 10.798955 2.859964 3 9 0 2.342067 9.517003 -0.057528 4 8 0 1.068435 8.394012 4.422440 5 7 0 1.132548 11.116139 5.112532 6 7 0 2.111686 10.809777 5.992440 7 7 0 2.806406 12.409998 4.556671 8 7 0 -0.505585 7.375497 6.475061 9 7 0 3.789889 4.382624 12.017843 10 6 0 3.088125 11.611705 5.619886 11 6 0 1.571705 12.064865 4.262938 12 6 0 -0.112506 10.386961 5.120444 13 6 0 -0.073883 9.166370 4.164598 14 6 0 -1.363304 8.304993 4.347132 15 6 0 -1.347232 7.085092 3.417975 16 6 0 -1.492528 7.846442 5.774488 17 6 0 -2.215686 7.206412 8.006602 18 6 0 -0.890197 7.013092 7.750664 19 6 0 3.003243 4.831837 11.298722 20 6 0 0.112398 6.461232 8.677419 21 6 0 -0.129355 6.399426 10.053029 22 6 0 0.812274 5.864660 10.914068 23 6 0 2.024242 5.386513 10.408623 24 6 0 2.280183 5.453581 9.037259 25 6 0 1.330351 5.987011 8.182930 26 6 0 0.038770 9.658093 2.727440 27 6 0 1.155003 9.346329 1.957287 28 6 0 1.257127 9.832088 0.665141 29 6 0 0.283179 10.631339 0.093048 30 6 0 -0.835651 10.950730 0.851999 31 6 0 -0.934581 10.461736 2.140524 32 1 0 4.037363 11.627587 6.135763 33 1 0 0.962373 12.462215 3.463848 34 1 0 0.964558 8.014197 5.312979 35 1 0 -2.224904 8.931456 4.106363 36 1 0 -2.763564 6.975335 8.907134 37 1 0 -1.054958 6.790322 10.460664 38 1 0 0.620326 5.822113 11.979954 39 1 0 3.222316 5.085658 8.647628 40 1 0 1.524183 6.036216 7.118623 41 1 0 1.941978 8.734626 2.376195 42 1 0 0.407212 10.991268 -0.920816 43 1 0 -1.632910 11.572124 0.462391 44 1 0 -0.928012 11.056603 4.845638 45 1 0 -0.261632 10.050343 6.145823 46 1 0 -0.449619 6.493828 3.603971 47 1 0 -2.225846 6.459144 3.588483 48 1 0 -1.344589 7.399009 2.372625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867930 0.000000 3 F 8.718157 5.415858 0.000000 4 O 4.661382 4.227163 4.790967 0.000000 5 N 5.469038 3.901384 5.545240 2.808969 0.000000 6 N 5.931257 5.198485 6.190836 3.064179 1.351594 7 N 7.655973 5.378941 5.465881 4.377979 2.187431 8 N 2.552661 5.209056 7.441094 2.779957 4.304923 9 N 9.347603 12.609079 13.201235 9.010421 10.004249 10 C 7.217022 5.877483 6.097328 3.983286 2.080211 11 C 6.639692 4.073540 5.074592 3.708623 1.347127 12 C 4.116291 2.997207 5.795959 2.419437 1.442886 13 C 4.041211 2.867280 4.877100 1.402822 2.481058 14 C 2.844470 2.980839 5.882156 2.434532 3.836359 15 C 3.700566 3.818371 5.621764 2.925349 5.026944 16 C 1.737349 4.184286 7.176858 2.947268 4.245011 17 C 1.721075 6.279026 9.546838 5.004204 5.905275 18 C 2.542827 6.290222 8.813907 4.101250 5.280741 19 C 8.193937 11.498841 12.302534 7.982219 9.014483 20 C 3.987575 7.568263 9.518847 4.770166 5.951242 21 C 4.706758 8.644952 10.865107 6.092339 6.946098 22 C 6.078934 9.865815 11.664295 6.971690 7.831885 23 C 6.763904 10.137583 11.256210 6.767052 7.853172 24 C 6.291260 9.239600 9.961445 5.604554 6.984634 25 C 4.976208 7.926408 9.021616 4.472532 5.981173 26 C 5.260168 2.372344 3.616784 2.351836 3.001818 27 C 6.426495 3.621316 2.344723 2.644123 3.617776 28 C 7.587601 4.074733 1.341128 4.027526 4.630722 29 C 7.819133 3.614861 2.345941 4.936183 5.113871 30 C 6.895603 2.344832 3.602874 4.786481 4.696095 31 C 5.579429 1.358923 4.057138 3.673512 3.678871 32 H 7.993339 6.950940 6.759100 4.712326 3.121944 33 H 6.840358 3.482448 4.793529 4.180959 2.135190 34 H 4.183743 4.773008 5.744414 0.973709 3.112948 35 H 2.844945 2.253079 6.207904 3.351840 4.130096 36 H 2.459718 7.191398 10.625098 6.067070 6.835565 37 H 4.432076 8.648943 11.384503 6.598542 7.218060 38 H 6.779737 10.724022 12.708956 7.995716 8.686229 39 H 7.114694 9.685008 9.807721 5.782441 7.295940 40 H 4.911852 7.314507 8.017603 3.610584 5.475710 41 H 6.580309 4.508644 2.587507 2.250825 3.716761 42 H 8.852542 4.506165 2.581160 5.977737 6.078075 43 H 7.320494 2.551362 4.504916 5.751491 5.429501 44 H 4.196395 2.288925 6.091373 3.354741 2.078625 45 H 3.532762 3.809104 6.748722 2.735426 2.036504 46 H 4.195052 4.648386 5.508145 2.566141 5.113195 47 H 3.445455 4.404583 6.596190 3.910433 5.940466 48 H 4.595107 3.503796 4.897241 3.318804 5.240262 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344802 6.324215 0.000000 9 N 8.968286 11.003411 7.624357 0.000000 10 C 1.317314 1.359068 5.620634 9.679149 0.000000 11 C 2.204088 1.315250 5.585588 11.138929 2.084753 12 C 2.426144 3.595909 3.325419 9.942578 3.463160 13 C 3.289149 4.355560 2.954967 9.974288 4.253918 14 C 4.588740 5.855036 2.475425 10.038934 5.689417 15 C 5.697829 6.848646 3.184097 10.375503 6.709025 16 C 4.671104 6.386700 1.298710 8.881523 5.931566 17 C 5.980571 8.012536 2.301881 7.754403 7.296124 18 C 5.149512 7.279633 1.380734 6.857944 6.443175 19 C 8.042840 10.145074 6.484581 1.156607 8.844376 20 C 5.487814 7.721791 2.463364 5.385442 6.688111 21 C 6.400144 8.657691 3.727750 4.825812 7.561268 22 C 7.096835 9.339941 4.870746 3.504417 8.138573 23 C 6.994434 9.175318 5.082223 2.591311 7.925708 24 C 6.163453 8.291219 4.244894 3.508567 7.088984 25 C 5.354233 7.522184 2.866247 4.830107 6.426208 26 C 4.035292 4.310321 4.421677 11.323120 4.634804 27 C 4.397657 4.343960 5.201155 11.523706 4.720543 28 C 5.483271 4.918321 6.549592 12.845053 5.573965 29 C 6.178843 5.427175 7.207825 13.912016 6.274933 30 C 5.927124 5.396168 6.671586 13.755425 6.210125 31 C 4.923223 4.860912 5.338269 12.523484 5.441558 32 H 2.097042 2.149640 6.231674 9.335395 1.080478 33 H 3.231911 2.144165 6.090730 12.101465 3.144947 34 H 3.097231 4.825709 1.979821 8.131790 4.188770 35 H 5.088358 6.133279 3.314785 10.929827 6.140258 36 H 6.853207 8.915529 3.342691 7.703662 8.157462 37 H 6.793282 9.019313 4.065621 5.629774 7.990243 38 H 7.934184 10.162889 5.829625 3.481335 8.947618 39 H 6.406955 8.399694 4.884737 3.489233 7.195451 40 H 4.939670 6.988046 2.515513 5.645365 5.981489 41 H 4.172802 4.360053 4.963717 10.738532 4.484726 42 H 7.122589 6.145876 8.282873 14.917291 7.095987 43 H 6.721950 6.096940 7.418540 14.650055 6.992102 44 H 3.258196 3.982594 4.047716 10.873873 4.127585 45 H 2.496579 4.184045 2.706050 9.111448 3.733006 46 H 5.558101 6.819853 3.003936 9.655250 6.540046 47 H 6.597060 7.853254 3.483007 10.561966 7.675531 48 H 6.056586 6.863732 4.187417 11.335417 6.923905 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334502 1.550799 0.000000 14 C 4.770535 2.548941 1.561376 0.000000 15 C 5.833721 3.914753 2.551584 1.533541 0.000000 16 C 5.428572 2.964198 2.519227 1.504763 2.480709 17 C 7.208600 4.782172 4.815574 3.914736 4.671662 18 C 6.614047 4.348086 4.261789 3.671086 4.357322 19 C 10.191578 8.873467 8.896775 8.913706 9.279545 20 C 7.281341 5.302264 5.264791 4.932397 5.493766 21 C 8.277437 6.342800 6.506356 6.140935 6.780656 22 C 9.124517 7.407597 7.565838 7.335735 7.895842 23 C 9.087058 7.585183 7.594557 7.532242 7.944882 24 C 8.185669 6.738297 6.562717 6.588083 6.884498 25 C 7.236360 5.551596 5.312927 5.228974 5.574947 26 C 3.240401 2.506113 1.523124 2.533790 3.003028 27 C 3.588887 3.563013 2.532739 3.624584 3.675321 28 C 4.245986 4.693986 3.802757 4.770296 4.680466 29 C 4.593831 5.048861 4.341791 5.120548 5.127304 30 C 4.321014 4.365822 3.838951 4.415234 4.667880 31 C 3.654604 3.092139 2.552577 3.115198 3.633716 32 H 3.127004 4.448756 5.181256 6.588325 7.550794 33 H 1.080609 2.864673 3.525261 4.844734 5.852335 34 H 4.228372 2.612881 1.929933 2.536999 3.130279 35 H 4.925141 2.758457 2.164594 1.092145 2.157139 36 H 8.140420 5.745113 5.875940 4.952004 5.670000 37 H 8.551723 6.507071 6.800629 6.305916 7.054911 38 H 9.971430 8.272107 8.529113 8.267978 8.875465 39 H 8.405913 7.187898 6.900340 7.063023 7.226878 40 H 6.670968 5.059690 4.591073 4.600663 4.799996 41 H 3.845438 3.805524 2.729191 3.872216 3.824287 42 H 5.420328 6.093613 5.424310 6.172687 6.096015 43 H 4.995648 5.041200 4.682366 5.083113 5.380571 44 H 2.757665 1.090408 2.183194 2.830079 4.241093 45 H 3.311296 1.089473 2.177592 2.737739 4.172816 46 H 5.962923 4.191638 2.756440 2.160423 1.090824 47 H 6.804439 4.716022 3.505985 2.174094 1.092176 48 H 5.817927 4.242217 2.819473 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734143 6.611647 5.701357 0.000000 20 C 3.594663 2.534810 1.472624 4.228846 0.000000 21 C 4.717839 3.031809 2.501270 3.717829 1.398058 22 C 5.971169 4.407063 3.771529 2.452554 2.418331 23 C 6.316180 5.201800 4.266669 1.434707 2.794143 24 C 5.532161 4.934319 3.760148 2.454301 2.417465 25 C 4.150509 3.753986 2.484056 3.720370 1.397432 26 C 3.861535 6.242024 5.752546 10.273642 6.754820 27 C 4.881608 7.248103 6.571914 10.538456 7.387218 28 C 6.132602 8.535317 7.922270 11.879582 8.767535 29 C 6.571723 8.977682 8.550298 12.907366 9.545176 30 C 5.856533 8.192237 7.943522 12.700865 9.071471 31 C 4.511846 6.830024 6.585498 11.448790 7.735062 32 H 6.708745 7.883365 6.941348 8.596963 6.968255 33 H 5.715850 7.639380 7.176472 11.125334 7.994721 34 H 2.505674 4.245241 3.222520 7.079037 3.802280 35 H 2.120441 4.264707 4.329260 9.791344 5.697327 36 H 3.491108 1.079132 2.201897 6.600783 2.930568 37 H 4.823599 2.746423 2.724128 4.583339 2.156613 38 H 6.860749 5.074128 4.646182 2.668898 3.401941 39 H 6.173055 5.871999 4.629505 2.672212 3.400688 40 H 3.766187 4.018020 2.680111 4.594711 2.145605 41 H 4.912544 7.164013 6.314254 9.796404 6.944142 42 H 7.637148 10.045074 9.628277 13.928212 10.617639 43 H 6.489898 8.735799 8.628749 13.577608 9.831276 44 H 3.389185 5.145266 4.979015 9.790034 6.073091 45 H 2.551504 3.920302 3.492206 8.027738 4.408015 46 H 2.761950 4.796867 4.202239 8.596143 5.104587 47 H 2.690905 4.480880 4.406196 9.457235 5.600416 48 H 3.434349 5.704174 5.410980 10.255205 6.538552 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019440 9.055899 9.010497 7.906685 6.701298 27 C 8.710617 9.615789 9.373409 8.157544 7.076327 28 C 10.091478 10.999039 10.737180 9.503174 8.444355 29 C 10.829611 11.836200 11.702589 10.525974 9.386829 30 C 10.289420 11.394252 11.422283 10.340481 9.114419 31 C 8.930760 10.057817 10.142681 9.109406 7.852627 32 H 7.748559 8.151363 7.826940 7.044481 6.582925 33 H 9.020342 9.952689 9.971109 9.050994 8.020811 34 H 5.125641 6.001324 5.830372 4.707216 3.532691 35 H 6.794508 8.060678 8.386915 7.530283 6.158571 36 H 2.929813 4.248294 5.263261 5.269919 4.273336 37 H 1.084300 2.132834 3.384503 3.864728 3.394566 38 H 2.146707 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398808 2.151046 1.083880 2.146604 40 H 3.387749 3.865442 3.390615 2.142933 1.082932 41 H 8.287180 9.077896 8.702673 7.432995 6.453034 42 H 11.907904 12.903901 12.743008 11.547176 10.429428 43 H 10.999900 12.156957 12.270455 11.237314 9.979034 44 H 7.031647 8.173782 8.474227 7.697796 6.475994 45 H 5.349107 6.435012 6.719226 5.995953 4.816107 46 H 6.457696 7.444847 7.324577 6.168837 4.938829 47 H 6.796263 7.952847 8.107286 7.141752 5.829099 48 H 7.839934 8.942177 8.942954 7.832050 6.550473 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383716 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611088 5.565231 6.393843 7.183371 7.219595 33 H 3.042768 3.466349 3.851910 3.895601 3.512724 34 H 3.200702 3.615455 4.999272 5.878894 5.635985 35 H 2.748391 4.026714 4.977719 5.028596 4.074111 36 H 7.296498 8.323290 9.605073 10.016842 9.187264 37 H 8.320042 9.150110 10.514292 11.136942 10.472990 38 H 10.033044 10.637661 12.021248 12.827348 12.339123 39 H 8.129622 8.196815 9.492663 10.610087 10.565888 40 H 5.882766 6.142682 7.491822 8.486104 8.306133 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166306 1.083303 44 H 2.716112 3.950515 4.873482 4.922901 3.996110 45 H 3.453903 4.477312 5.691409 6.104954 5.400441 46 H 3.319548 3.663760 4.763788 5.475634 5.252270 47 H 4.012874 4.735692 5.661606 5.993370 5.440159 48 H 2.672646 3.195704 3.950227 4.277155 3.896927 31 32 33 34 35 31 C 0.000000 32 H 6.483931 0.000000 33 H 3.058028 4.158280 0.000000 34 H 4.434146 4.814113 4.817069 0.000000 35 H 2.805569 7.113619 4.799773 3.531283 0.000000 36 H 7.828613 8.693478 8.580083 5.281674 5.211906 37 H 9.094971 8.248371 9.230136 5.663477 6.806641 38 H 10.989004 8.918197 10.804259 7.026541 8.930665 39 H 9.408741 7.054828 9.294757 4.979327 8.067556 40 H 7.100157 6.208504 7.413938 2.736045 5.613536 41 H 3.363486 5.185962 4.004689 3.177903 4.516097 42 H 3.384171 7.961043 4.658022 6.930641 6.036836 43 H 2.129966 8.021360 4.066509 6.552396 4.538955 44 H 2.769757 5.161917 2.731052 3.613374 2.597057 45 H 4.082220 4.579209 3.808976 2.518544 3.043968 46 H 4.256895 7.273132 6.134737 2.689261 3.057134 47 H 4.447999 8.510536 6.798318 3.945980 2.525971 48 H 3.098754 7.810729 5.669999 3.788971 2.475722 36 37 38 39 40 36 H 0.000000 37 H 2.316683 0.000000 38 H 4.714112 2.460131 0.000000 39 H 6.282434 4.948540 4.291517 0.000000 40 H 4.739778 4.288342 4.949276 2.474888 0.000000 41 H 8.239563 8.838584 10.122336 7.367842 5.472348 42 H 11.080169 12.219819 13.899477 11.591211 9.509614 43 H 9.681040 11.097978 13.068816 11.517185 9.215147 44 H 6.043323 7.053069 8.983079 8.205641 6.031917 45 H 4.831167 5.465799 7.258985 6.560870 4.499855 46 H 5.806008 6.889745 8.470719 6.395665 4.056857 47 H 5.370627 6.979078 8.883878 7.560680 5.167541 48 H 6.700209 8.116080 9.932183 8.098387 5.710653 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441460 5.919382 4.469396 0.000000 45 H 4.560383 7.160312 6.041325 1.774007 0.000000 46 H 3.499763 6.436988 6.087593 4.752843 4.375517 47 H 4.900839 6.914255 6.022175 4.939782 4.826472 48 H 3.547592 5.178791 4.598588 4.434786 4.737023 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338055 0.0735400 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1350647868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0939582134 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000550 -0.000167 0.000301 Rot= 1.000000 0.000009 -0.000005 0.000014 Ang= 0.00 deg. B after Tr= -0.000010 -0.000009 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000330 -0.000000386 2 9 -0.000000100 -0.000000096 -0.000000057 3 9 0.000000299 0.000000366 0.000000232 4 8 0.000000127 -0.000000005 0.000000062 5 7 -0.000000118 0.000000012 0.000000391 6 7 -0.000000521 0.000000163 -0.000000187 7 7 -0.000000080 0.000000377 0.000000312 8 7 -0.000000138 -0.000000004 0.000000286 9 7 -0.000000279 0.000000272 0.000000097 10 6 -0.000000197 0.000000187 0.000000377 11 6 -0.000000395 -0.000000048 0.000000302 12 6 0.000000012 0.000000211 0.000000134 13 6 0.000000057 -0.000000103 0.000000071 14 6 0.000000125 -0.000000016 -0.000000256 15 6 0.000000271 -0.000000157 -0.000000130 16 6 0.000000190 -0.000000285 -0.000000040 17 6 0.000000020 -0.000000443 -0.000000265 18 6 0.000000148 -0.000000102 -0.000000440 19 6 -0.000000068 -0.000000027 0.000000197 20 6 -0.000000132 -0.000000080 -0.000000182 21 6 -0.000000260 -0.000000084 -0.000000218 22 6 -0.000000066 -0.000000113 0.000000079 23 6 -0.000000028 -0.000000029 -0.000000033 24 6 -0.000000063 0.000000044 0.000000020 25 6 -0.000000056 -0.000000075 -0.000000034 26 6 0.000000234 0.000000055 0.000000101 27 6 0.000000242 0.000000101 -0.000000008 28 6 0.000000116 0.000000222 0.000000038 29 6 0.000000378 0.000000114 0.000000136 30 6 0.000000259 0.000000052 -0.000000077 31 6 0.000000098 0.000000026 -0.000000155 32 1 -0.000000284 0.000000292 0.000000360 33 1 -0.000000197 0.000000142 0.000000122 34 1 0.000000026 0.000000095 -0.000000064 35 1 0.000000066 -0.000000157 -0.000000191 36 1 -0.000000168 -0.000000406 -0.000000279 37 1 -0.000000251 -0.000000238 -0.000000130 38 1 -0.000000265 -0.000000111 -0.000000009 39 1 0.000000014 0.000000148 0.000000155 40 1 0.000000058 0.000000005 0.000000128 41 1 0.000000168 0.000000203 0.000000113 42 1 0.000000285 0.000000177 0.000000136 43 1 0.000000149 0.000000010 -0.000000042 44 1 -0.000000249 -0.000000063 -0.000000040 45 1 -0.000000209 -0.000000054 -0.000000029 46 1 0.000000347 -0.000000001 -0.000000126 47 1 0.000000306 -0.000000197 -0.000000260 48 1 0.000000347 -0.000000050 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000521 RMS 0.000000197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000437 RMS 0.000000101 Search for a local minimum. Step number 174 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 DE= -1.07D-10 DEPred=-1.32D-10 R= 8.10D-01 Trust test= 8.10D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00164 0.00232 0.00305 0.00343 0.00526 Eigenvalues --- 0.00653 0.00776 0.01119 0.01321 0.01526 Eigenvalues --- 0.01584 0.01692 0.01777 0.01854 0.01914 Eigenvalues --- 0.01947 0.01986 0.02085 0.02130 0.02158 Eigenvalues --- 0.02178 0.02199 0.02221 0.02258 0.02314 Eigenvalues --- 0.02405 0.02425 0.02601 0.02678 0.02832 Eigenvalues --- 0.03171 0.03484 0.04025 0.04343 0.04679 Eigenvalues --- 0.04776 0.04930 0.05144 0.05474 0.05511 Eigenvalues --- 0.05618 0.06029 0.06218 0.06830 0.06848 Eigenvalues --- 0.07910 0.08325 0.08760 0.09041 0.11818 Eigenvalues --- 0.12090 0.13345 0.13447 0.14439 0.14596 Eigenvalues --- 0.14831 0.14918 0.15164 0.15471 0.15644 Eigenvalues --- 0.15823 0.15850 0.16061 0.16214 0.17591 Eigenvalues --- 0.18028 0.18444 0.19166 0.19960 0.20543 Eigenvalues --- 0.20996 0.21102 0.21619 0.22099 0.22300 Eigenvalues --- 0.22526 0.22693 0.22971 0.23265 0.23673 Eigenvalues --- 0.24169 0.24821 0.25189 0.26002 0.26729 Eigenvalues --- 0.27200 0.28248 0.28864 0.29462 0.31640 Eigenvalues --- 0.31671 0.32402 0.33337 0.33550 0.34301 Eigenvalues --- 0.34374 0.34453 0.34596 0.35034 0.35360 Eigenvalues --- 0.35523 0.35609 0.35673 0.35703 0.35838 Eigenvalues --- 0.36110 0.36327 0.36523 0.36789 0.37583 Eigenvalues --- 0.37731 0.38213 0.39264 0.40170 0.41261 Eigenvalues --- 0.41430 0.42144 0.42975 0.43097 0.44389 Eigenvalues --- 0.44887 0.46246 0.46515 0.47053 0.47317 Eigenvalues --- 0.47508 0.48713 0.49600 0.49859 0.51307 Eigenvalues --- 0.52460 0.54163 0.54536 0.55724 0.56447 Eigenvalues --- 0.61208 0.63803 1.29324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.83058661D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.64220503D-03 Quartic linear search produced a step of -0.15459. Iteration 1 RMS(Cart)= 0.00002405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 -0.00000 0.00000 0.00000 3.28312 R2 3.25236 0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R4 2.53436 -0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 0.00000 0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 -0.00000 -0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 -0.00000 -0.00000 0.00000 0.00000 2.55414 R8 2.54570 -0.00000 -0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 -0.00000 -0.00000 0.00000 -0.00000 2.72666 R10 2.48936 0.00000 0.00000 0.00000 0.00000 2.48936 R11 2.56827 0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 0.00000 0.00000 -0.00000 0.00000 2.48546 R13 2.45421 -0.00000 -0.00000 -0.00000 -0.00000 2.45421 R14 2.60921 -0.00000 -0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 -0.00000 -0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 0.00000 0.00000 -0.00000 0.00000 2.04206 R18 2.93058 0.00000 0.00000 -0.00000 -0.00000 2.93058 R19 2.06057 0.00000 0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95057 -0.00000 -0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 -0.00000 -0.00000 -0.00000 -0.00000 2.87829 R23 2.89797 0.00000 0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 0.00000 0.00000 -0.00000 -0.00000 2.84359 R25 2.06386 0.00000 0.00000 0.00000 0.00000 2.06386 R26 2.06136 0.00000 0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 0.00000 -0.00000 0.00000 0.00000 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 -0.00000 0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78286 -0.00000 0.00000 -0.00000 -0.00000 2.78286 R32 2.71120 -0.00000 -0.00000 0.00000 -0.00000 2.71120 R33 2.64195 0.00000 0.00000 -0.00000 0.00000 2.64195 R34 2.64076 -0.00000 0.00000 -0.00000 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0.00323 0.00000 0.00000 -0.00000 -0.00000 0.00323 D101 -3.11103 0.00000 -0.00000 0.00000 0.00000 -3.11103 D102 0.01924 0.00000 0.00000 0.00000 0.00000 0.01924 D103 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00132 D104 3.12895 0.00000 0.00000 -0.00000 0.00000 3.12895 D105 -0.02424 -0.00000 -0.00000 0.00000 0.00000 -0.02424 D106 3.10848 -0.00000 -0.00000 -0.00000 -0.00000 3.10847 D107 -3.13342 0.00000 -0.00000 0.00000 0.00000 -3.13341 D108 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D109 -3.14079 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D110 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D111 0.01220 -0.00000 -0.00000 0.00000 0.00000 0.01220 D112 -3.12774 0.00000 -0.00000 0.00000 0.00000 -3.12774 D113 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D114 -0.00177 0.00000 0.00000 -0.00000 0.00000 -0.00177 D115 -0.00148 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 D116 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D117 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D118 3.14123 -0.00000 0.00000 -0.00000 0.00000 3.14123 D119 -3.14016 -0.00000 -0.00000 0.00000 0.00000 -3.14016 D120 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D121 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D122 0.00165 0.00000 0.00000 0.00000 0.00000 0.00166 D123 -0.00727 -0.00000 0.00000 -0.00000 -0.00000 -0.00727 D124 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.422578D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003751 7.876421 6.631044 2 9 0 -2.037015 10.798963 2.859977 3 9 0 2.342056 9.517015 -0.057534 4 8 0 1.068430 8.393997 4.422429 5 7 0 1.132557 11.116114 5.112541 6 7 0 2.111690 10.809737 5.992449 7 7 0 2.806425 12.409965 4.556695 8 7 0 -0.505588 7.375490 6.475053 9 7 0 3.789907 4.382699 12.017858 10 6 0 3.088136 11.611661 5.619905 11 6 0 1.571722 12.064846 4.262957 12 6 0 -0.112503 10.386947 5.120446 13 6 0 -0.073886 9.166360 4.164594 14 6 0 -1.363309 8.304988 4.347125 15 6 0 -1.347242 7.085093 3.417960 16 6 0 -1.492532 7.846430 5.774478 17 6 0 -2.215695 7.206383 8.006587 18 6 0 -0.890203 7.013079 7.750653 19 6 0 3.003255 4.831893 11.298731 20 6 0 0.112395 6.461231 8.677413 21 6 0 -0.129354 6.399443 10.053024 22 6 0 0.812280 5.864694 10.914067 23 6 0 2.024248 5.386546 10.408625 24 6 0 2.280185 5.453595 9.037260 25 6 0 1.330349 5.987008 8.182927 26 6 0 0.038766 9.658092 2.727439 27 6 0 1.154995 9.346329 1.957281 28 6 0 1.257119 9.832098 0.665140 29 6 0 0.283175 10.631362 0.093056 30 6 0 -0.835653 10.950750 0.852011 31 6 0 -0.934584 10.461744 2.140532 32 1 0 4.037375 11.627529 6.135781 33 1 0 0.962394 12.462207 3.463870 34 1 0 0.964561 8.014187 5.312971 35 1 0 -2.224909 8.931455 4.106364 36 1 0 -2.763574 6.975293 8.907115 37 1 0 -1.054957 6.790344 10.460655 38 1 0 0.620335 5.822163 11.979955 39 1 0 3.222319 5.085671 8.647631 40 1 0 1.524178 6.036200 7.118618 41 1 0 1.941968 8.734618 2.376183 42 1 0 0.407209 10.991300 -0.920804 43 1 0 -1.632909 11.572152 0.462411 44 1 0 -0.928003 11.056597 4.845640 45 1 0 -0.261637 10.050325 6.145822 46 1 0 -0.449629 6.493828 3.603949 47 1 0 -2.225858 6.459147 3.588466 48 1 0 -1.344601 7.399019 2.372612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867934 0.000000 3 F 8.718158 5.415859 0.000000 4 O 4.661386 4.227163 4.790967 0.000000 5 N 5.469050 3.901386 5.545239 2.808965 0.000000 6 N 5.931264 5.198486 6.190840 3.064173 1.351595 7 N 7.655984 5.378949 5.465885 4.377973 2.187430 8 N 2.552661 5.209051 7.441095 2.779956 4.304907 9 N 9.347601 12.609054 13.201233 9.010410 10.004188 10 C 7.217029 5.877487 6.097334 3.983281 2.080211 11 C 6.639706 4.073548 5.074593 3.708620 1.347127 12 C 4.116305 2.997202 5.795957 2.419438 1.442886 13 C 4.041216 2.867280 4.877099 1.402822 2.481057 14 C 2.844470 2.980839 5.882156 2.434533 3.836357 15 C 3.700558 3.818371 5.621763 2.925347 5.026940 16 C 1.737350 4.184284 7.176858 2.947269 4.245007 17 C 1.721075 6.279025 9.546840 5.004207 5.905276 18 C 2.542827 6.290215 8.813908 4.101250 5.280728 19 C 8.193935 11.498818 12.302532 7.982209 9.014427 20 C 3.987575 7.568252 9.518849 4.770164 5.951216 21 C 4.706757 8.644933 10.865104 6.092333 6.946061 22 C 6.078933 9.865793 11.664291 6.971682 7.831839 23 C 6.763902 10.137564 11.256210 6.767045 7.853125 24 C 6.291259 9.239589 9.961450 5.604550 6.984597 25 C 4.976207 7.926401 9.021623 4.472531 5.981146 26 C 5.260170 2.372345 3.616783 2.351836 3.001819 27 C 6.426497 3.621317 2.344723 2.644123 3.617777 28 C 7.587602 4.074734 1.341127 4.027526 4.630722 29 C 7.819135 3.614861 2.345941 4.936183 5.113870 30 C 6.895606 2.344832 3.602874 4.786481 4.696095 31 C 5.579431 1.358924 4.057138 3.673513 3.678873 32 H 7.993344 6.950944 6.759107 4.712318 3.121944 33 H 6.840376 3.482459 4.793528 4.180958 2.135190 34 H 4.183754 4.773009 5.744415 0.973709 3.112932 35 H 2.844944 2.253080 6.207905 3.351841 4.130097 36 H 2.459719 7.191399 10.625099 6.067073 6.835570 37 H 4.432074 8.648917 11.384495 6.598534 7.218021 38 H 6.779736 10.723994 12.708949 7.995706 8.686177 39 H 7.114693 9.685001 9.807730 5.782438 7.295904 40 H 4.911851 7.314508 8.017615 3.610588 5.475695 41 H 6.580310 4.508645 2.587507 2.250826 3.716762 42 H 8.852544 4.506166 2.581160 5.977737 6.078072 43 H 7.320497 2.551362 4.504917 5.751491 5.429501 44 H 4.196418 2.288917 6.091363 3.354741 2.078626 45 H 3.532774 3.809095 6.748722 2.735430 2.036505 46 H 4.195045 4.648385 5.508142 2.566137 5.113188 47 H 3.445441 4.404584 6.596189 3.910431 5.940463 48 H 4.595099 3.503796 4.897240 3.318803 5.240259 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344780 6.324197 0.000000 9 N 8.968209 11.003326 7.624353 0.000000 10 C 1.317315 1.359068 5.620612 9.679059 0.000000 11 C 2.204089 1.315250 5.585575 11.138861 2.084753 12 C 2.426145 3.595908 3.325410 9.942540 3.463160 13 C 3.289147 4.355560 2.954963 9.974270 4.253917 14 C 4.588735 5.855036 2.475425 10.038931 5.689413 15 C 5.697823 6.848644 3.184105 10.375523 6.709021 16 C 4.671095 6.386696 1.298710 8.881519 5.931558 17 C 5.980567 8.012535 2.301881 7.754401 7.296119 18 C 5.149491 7.279616 1.380734 6.857942 6.443153 19 C 8.042769 10.144997 6.484577 1.156607 8.844294 20 C 5.487779 7.721758 2.463364 5.385440 6.688073 21 C 6.400097 8.657644 3.727746 4.825810 7.561217 22 C 7.096777 9.339881 4.870742 3.504415 8.138508 23 C 6.994374 9.175255 5.082220 2.591310 7.925639 24 C 6.163402 8.291169 4.244894 3.508566 7.088927 25 C 5.354195 7.522149 2.866248 4.830107 6.426167 26 C 4.035294 4.310327 4.421674 11.323105 4.634808 27 C 4.397660 4.343966 5.201154 11.523697 4.720549 28 C 5.483274 4.918327 6.549592 12.845045 5.573972 29 C 6.178845 5.427181 7.207824 13.912004 6.274939 30 C 5.927126 5.396176 6.671584 13.755407 6.210131 31 C 4.923226 4.860921 5.338265 12.523465 5.441564 32 H 2.097042 2.149641 6.231649 9.335289 1.080479 33 H 3.231912 2.144166 6.090721 12.101404 3.144947 34 H 3.097208 4.825689 1.979825 8.131777 4.188747 35 H 5.088355 6.133282 3.314782 10.929819 6.140257 36 H 6.853206 8.915531 3.342691 7.703660 8.157461 37 H 6.793235 9.019266 4.065615 5.629773 7.990193 38 H 7.934120 10.162820 5.829620 3.481333 8.947546 39 H 6.406904 8.399643 4.884738 3.489234 7.195393 40 H 4.939644 6.988024 2.515517 5.645365 5.981461 41 H 4.172806 4.360056 4.963718 10.738528 4.484731 42 H 7.122591 6.145880 8.282873 14.917280 7.095991 43 H 6.721951 6.096948 7.418537 14.650035 6.992108 44 H 3.258197 3.982593 4.047712 10.873836 4.127585 45 H 2.496580 4.184045 2.706039 9.111410 3.733007 46 H 5.558091 6.819846 3.003947 9.655278 6.540037 47 H 6.597052 7.853253 3.483015 10.561993 7.675525 48 H 6.056581 6.863732 4.187424 11.335437 6.923903 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334504 1.550799 0.000000 14 C 4.770537 2.548941 1.561375 0.000000 15 C 5.833721 3.914751 2.551582 1.533541 0.000000 16 C 5.428571 2.964198 2.519226 1.504763 2.480709 17 C 7.208603 4.782177 4.815575 3.914736 4.671661 18 C 6.614034 4.348080 4.261785 3.671085 4.357327 19 C 10.191517 8.873432 8.896759 8.913703 9.279563 20 C 7.281315 5.302248 5.264784 4.932396 5.493777 21 C 8.277398 6.342775 6.506344 6.140931 6.780666 22 C 9.124468 7.407567 7.565823 7.335732 7.895855 23 C 9.087008 7.585154 7.594543 7.532240 7.944898 24 C 8.185630 6.738276 6.562709 6.588085 6.884515 25 C 7.236334 5.551583 5.312923 5.228977 5.574961 26 C 3.240406 2.506111 1.523123 2.533789 3.003025 27 C 3.588891 3.563011 2.532739 3.624583 3.675318 28 C 4.245989 4.693983 3.802757 4.770296 4.680465 29 C 4.593833 5.048856 4.341790 5.120549 5.127306 30 C 4.321020 4.365816 3.838951 4.415235 4.667882 31 C 3.654612 3.092135 2.552577 3.115197 3.633714 32 H 3.127005 4.448756 5.181254 6.588320 7.550786 33 H 1.080609 2.864673 3.525265 4.844740 5.852339 34 H 4.228358 2.612877 1.929934 2.537007 3.130290 35 H 4.925146 2.758456 2.164595 1.092145 2.157139 36 H 8.140426 5.745122 5.875943 4.952004 5.669998 37 H 8.551683 6.507043 6.800613 6.305908 7.054917 38 H 9.971373 8.272072 8.529095 8.267972 8.875478 39 H 8.405874 7.187879 6.900334 7.063027 7.226897 40 H 6.670954 5.059685 4.591074 4.600669 4.800010 41 H 3.845441 3.805525 2.729191 3.872215 3.824282 42 H 5.420329 6.093607 5.424310 6.172689 6.096017 43 H 4.995654 5.041194 4.682366 5.083114 5.380574 44 H 2.757664 1.090408 2.183194 2.830082 4.241093 45 H 3.311296 1.089473 2.177592 2.737735 4.172812 46 H 5.962919 4.191634 2.756436 2.160422 1.090823 47 H 6.804441 4.716021 3.505983 2.174094 1.092176 48 H 5.817928 4.242214 2.819471 2.172517 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227676 1.363743 0.000000 19 C 7.734139 6.611645 5.701355 0.000000 20 C 3.594662 2.534810 1.472624 4.228845 0.000000 21 C 4.717836 3.031810 2.501270 3.717827 1.398058 22 C 5.971165 4.407063 3.771528 2.452553 2.418330 23 C 6.316177 5.201799 4.266668 1.434706 2.794142 24 C 5.532161 4.934317 3.760147 2.454301 2.417464 25 C 4.150509 3.753984 2.484056 3.720369 1.397432 26 C 3.861534 6.242024 5.752543 10.273628 6.754815 27 C 4.881608 7.248104 6.571914 10.538448 7.387217 28 C 6.132602 8.535318 7.922270 11.879575 8.767534 29 C 6.571723 8.977683 8.550297 12.907356 9.545173 30 C 5.856533 8.192238 7.943519 12.700850 9.071465 31 C 4.511845 6.830024 6.585493 11.448773 7.735055 32 H 6.708735 7.883358 6.941324 8.596867 6.968213 33 H 5.715853 7.639386 7.176463 11.125280 7.994700 34 H 2.505681 4.245249 3.222524 7.079025 3.802279 35 H 2.120440 4.264704 4.329256 9.791336 5.697323 36 H 3.491109 1.079132 2.201897 6.600781 2.930566 37 H 4.823592 2.746425 2.724126 4.583338 2.156613 38 H 6.860744 5.074129 4.646181 2.668896 3.401940 39 H 6.173056 5.871997 4.629504 2.672213 3.400688 40 H 3.766189 4.018017 2.680111 4.594711 2.145605 41 H 4.912543 7.164015 6.314255 9.796401 6.944143 42 H 7.637149 10.045075 9.628276 13.928202 10.617636 43 H 6.489898 8.735799 8.628745 13.577590 9.831269 44 H 3.389190 5.145278 4.979013 9.790001 6.073080 45 H 2.551500 3.920306 3.492197 8.027704 4.407998 46 H 2.761952 4.796868 4.202247 8.596168 5.104602 47 H 2.690905 4.480876 4.406202 9.457260 5.600429 48 H 3.434349 5.704172 5.410985 10.255223 6.538562 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406328 1.397485 0.000000 24 C 2.780698 2.417881 1.396653 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019429 9.055886 9.010486 7.906681 6.701297 27 C 8.710610 9.615781 9.373404 8.157545 7.076330 28 C 10.091471 10.999031 10.737175 9.503176 8.444359 29 C 10.829601 11.836188 11.702581 10.525973 9.386831 30 C 10.289406 11.394236 11.422271 10.340477 9.114418 31 C 8.930745 10.057799 10.142667 9.109400 7.852625 32 H 7.748503 8.151290 7.826860 7.044413 6.582877 33 H 9.020308 9.952646 9.971065 9.050961 8.020791 34 H 5.125636 6.001316 5.830363 4.707211 3.532690 35 H 6.794498 8.060668 8.386908 7.530281 6.158571 36 H 2.929816 4.248296 5.263258 5.269915 4.273331 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146707 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398807 2.151046 1.083880 2.146604 40 H 3.387750 3.865443 3.390615 2.142934 1.082932 41 H 8.287177 9.077892 8.702671 7.432998 6.453039 42 H 11.907894 12.903889 12.743000 11.547176 10.429431 43 H 10.999884 12.156939 12.270440 11.237308 9.979033 44 H 7.031626 8.173754 8.474201 7.697778 6.475984 45 H 5.349080 6.434980 6.719196 5.995932 4.816093 46 H 6.457712 7.444867 7.324600 6.168861 4.938848 47 H 6.796278 7.952866 8.107308 7.141773 5.829115 48 H 7.839943 8.942189 8.942970 7.832068 6.550488 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384208 0.000000 29 C 2.819036 2.426255 1.383716 0.000000 30 C 2.439837 2.785403 2.380335 1.389171 0.000000 31 C 1.392023 2.375725 2.716026 2.388276 1.381738 32 H 5.611092 5.565236 6.393849 7.183376 7.219602 33 H 3.042775 3.466353 3.851912 3.895603 3.512731 34 H 3.200702 3.615456 4.999273 5.878895 5.635986 35 H 2.748391 4.026714 4.977720 5.028598 4.074113 36 H 7.296500 8.323292 9.605075 10.016843 9.187265 37 H 8.320026 9.150099 10.514280 11.136926 10.472971 38 H 10.033026 10.637650 12.021236 12.827331 12.339102 39 H 8.129620 8.196818 9.492668 10.610090 10.565888 40 H 5.882771 6.142690 7.491832 8.486113 8.306140 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867989 3.379519 2.166307 1.083303 44 H 2.716106 3.950508 4.873473 4.922888 3.996098 45 H 3.453900 4.477313 5.691407 6.104948 5.400434 46 H 3.319543 3.663755 4.763785 5.475633 5.252270 47 H 4.012872 4.735689 5.661605 5.993373 5.440162 48 H 2.672643 3.195700 3.950226 4.277157 3.896929 31 32 33 34 35 31 C 0.000000 32 H 6.483937 0.000000 33 H 3.058039 4.158281 0.000000 34 H 4.434147 4.814088 4.817059 0.000000 35 H 2.805569 7.113617 4.799782 3.531289 0.000000 36 H 7.828614 8.693474 8.580092 5.281682 5.211905 37 H 9.094950 8.248317 9.230100 5.663470 6.806627 38 H 10.988982 8.918117 10.804207 7.026531 8.930653 39 H 9.408738 7.054758 9.294726 4.979321 8.067556 40 H 7.100161 6.208469 7.413929 2.736049 5.613540 41 H 3.363487 5.185966 4.004690 3.177903 4.516097 42 H 3.384171 7.961048 4.658021 6.930642 6.036839 43 H 2.129966 8.021366 4.066516 6.552396 4.538958 44 H 2.769748 5.161919 2.731049 3.613372 2.597060 45 H 4.082214 4.579211 3.808975 2.518543 3.043961 46 H 4.256892 7.273120 6.134736 2.689272 3.057134 47 H 4.447998 8.510527 6.798324 3.945990 2.525971 48 H 3.098752 7.810724 5.670004 3.788981 2.475722 36 37 38 39 40 36 H 0.000000 37 H 2.316692 0.000000 38 H 4.714116 2.460132 0.000000 39 H 6.282429 4.948540 4.291517 0.000000 40 H 4.739771 4.288342 4.949277 2.474888 0.000000 41 H 8.239565 8.838577 10.122329 7.367848 5.472358 42 H 11.080170 12.219803 13.899460 11.591215 9.509624 43 H 9.681041 11.097955 13.068792 11.517183 9.215153 44 H 6.043339 7.053044 8.983046 8.205624 6.031916 45 H 4.831175 5.465768 7.258949 6.560852 4.499851 46 H 5.806007 6.889758 8.470740 6.395689 4.056875 47 H 5.370621 6.979089 8.883898 7.560702 5.167555 48 H 6.700206 8.116084 9.932194 8.098408 5.710669 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949128 2.532341 0.000000 44 H 4.441456 5.919369 4.469383 0.000000 45 H 4.560387 7.160307 6.041317 1.774007 0.000000 46 H 3.499756 6.436989 6.087594 4.752842 4.375515 47 H 4.900834 6.914259 6.022179 4.939784 4.826468 48 H 3.547588 5.178795 4.598591 4.434783 4.737019 46 47 48 46 H 0.000000 47 H 1.776635 0.000000 48 H 1.771027 1.771518 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338055 0.0735404 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1362100298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0951034361 Hartrees. 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-44707.chk" B after Tr= 0.000039 -0.000008 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000431 -0.000000284 -0.000000343 2 9 0.000000032 -0.000000279 -0.000000350 3 9 0.000000484 0.000000317 0.000000062 4 8 0.000000105 0.000000093 0.000000004 5 7 -0.000000493 0.000000244 0.000000701 6 7 -0.000000582 0.000000473 -0.000000397 7 7 -0.000000266 0.000000607 0.000000634 8 7 0.000000110 0.000000453 -0.000000089 9 7 0.000000119 -0.000000106 0.000000439 10 6 0.000000001 -0.000000062 -0.000000102 11 6 0.000000209 -0.000000418 0.000000273 12 6 0.000000051 -0.000000243 0.000000400 13 6 -0.000000206 0.000000560 -0.000000286 14 6 0.000000247 0.000000115 0.000000140 15 6 0.000000001 -0.000000296 -0.000000178 16 6 -0.000000651 -0.000000581 -0.000000454 17 6 -0.000000365 -0.000000192 -0.000000324 18 6 0.000000063 -0.000000816 0.000000236 19 6 -0.000000202 0.000000082 -0.000000023 20 6 -0.000000042 0.000000068 -0.000000120 21 6 -0.000000334 -0.000000055 -0.000000374 22 6 -0.000000404 0.000000063 0.000000147 23 6 0.000000046 -0.000000006 0.000000095 24 6 -0.000000003 -0.000000009 -0.000000272 25 6 0.000000038 -0.000000007 -0.000000071 26 6 -0.000000030 0.000000150 -0.000000396 27 6 -0.000000073 0.000000357 0.000000037 28 6 0.000000094 0.000000342 0.000000366 29 6 0.000000133 -0.000000007 0.000000053 30 6 0.000000210 -0.000000118 0.000000215 31 6 0.000000730 0.000000034 0.000000149 32 1 -0.000000513 0.000000459 0.000000407 33 1 -0.000000131 0.000000043 0.000000191 34 1 -0.000000117 0.000000003 0.000000021 35 1 0.000000227 -0.000000168 -0.000000350 36 1 -0.000000091 -0.000000263 -0.000000283 37 1 -0.000000201 -0.000000354 -0.000000122 38 1 -0.000000264 -0.000000251 0.000000038 39 1 0.000000056 0.000000169 0.000000211 40 1 0.000000077 0.000000023 0.000000286 41 1 0.000000244 0.000000221 0.000000130 42 1 0.000000284 0.000000176 0.000000028 43 1 0.000000181 -0.000000030 -0.000000104 44 1 -0.000000152 -0.000000091 0.000000049 45 1 -0.000000126 0.000000164 -0.000000002 46 1 0.000000333 -0.000000142 -0.000000149 47 1 0.000000429 -0.000000259 -0.000000372 48 1 0.000000315 -0.000000178 -0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000816 RMS 0.000000281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000565 RMS 0.000000148 Search for a local minimum. Step number 175 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 DE= -2.46D-11 DEPred=-2.42D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00031 0.00274 0.00298 0.00454 0.00518 Eigenvalues --- 0.00755 0.00808 0.00962 0.01137 0.01310 Eigenvalues --- 0.01596 0.01693 0.01748 0.01779 0.01892 Eigenvalues --- 0.01954 0.02020 0.02101 0.02143 0.02158 Eigenvalues --- 0.02176 0.02199 0.02214 0.02251 0.02312 Eigenvalues --- 0.02363 0.02425 0.02471 0.02692 0.02823 Eigenvalues --- 0.03101 0.03740 0.03971 0.04206 0.04636 Eigenvalues --- 0.04730 0.05027 0.05139 0.05467 0.05503 Eigenvalues --- 0.05689 0.05934 0.06158 0.06846 0.07090 Eigenvalues --- 0.07502 0.08143 0.08404 0.08817 0.10668 Eigenvalues --- 0.12276 0.13152 0.13392 0.14249 0.14636 Eigenvalues --- 0.14751 0.14820 0.15114 0.15452 0.15644 Eigenvalues --- 0.15685 0.15857 0.15866 0.16066 0.16984 Eigenvalues --- 0.18163 0.18377 0.19071 0.19830 0.20305 Eigenvalues --- 0.21027 0.21238 0.21646 0.22093 0.22395 Eigenvalues --- 0.22538 0.22848 0.22990 0.23267 0.23669 Eigenvalues --- 0.24092 0.24897 0.25067 0.25922 0.27006 Eigenvalues --- 0.27031 0.28289 0.28923 0.29515 0.31003 Eigenvalues --- 0.31752 0.31960 0.32679 0.33327 0.34148 Eigenvalues --- 0.34355 0.34577 0.34745 0.35106 0.35447 Eigenvalues --- 0.35498 0.35564 0.35667 0.35720 0.35915 Eigenvalues --- 0.36090 0.36513 0.36573 0.36693 0.37314 Eigenvalues --- 0.37560 0.38065 0.38514 0.39501 0.41198 Eigenvalues --- 0.41899 0.42396 0.42757 0.43272 0.43561 Eigenvalues --- 0.44453 0.45788 0.46650 0.47160 0.47327 Eigenvalues --- 0.48229 0.48552 0.49134 0.49675 0.51856 Eigenvalues --- 0.52589 0.53097 0.53855 0.54984 0.56440 Eigenvalues --- 0.60772 0.63205 1.29468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-2.36368257D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.10018579D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.25236 0.00000 0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 -0.00000 0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 0.00000 0.00000 0.00000 2.53436 R5 2.65095 -0.00000 0.00000 0.00000 0.00000 2.65095 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55414 -0.00000 0.00000 0.00000 0.00000 2.55414 R8 2.54570 -0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 -0.00000 0.00000 0.00000 0.00000 2.72666 R10 2.48936 0.00000 0.00000 -0.00000 -0.00000 2.48936 R11 2.56827 -0.00000 0.00000 -0.00000 -0.00000 2.56827 R12 2.48546 0.00000 0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.93058 0.00000 0.00000 0.00000 0.00000 2.93059 R19 2.06057 -0.00000 0.00000 0.00000 0.00000 2.06057 R20 2.05881 -0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95057 0.00000 0.00000 0.00000 0.00000 2.95057 R22 2.87829 0.00000 0.00000 0.00000 0.00000 2.87829 R23 2.89797 0.00000 0.00000 0.00000 0.00000 2.89797 R24 2.84359 0.00000 0.00000 0.00000 0.00000 2.84359 R25 2.06386 -0.00000 0.00000 -0.00000 -0.00000 2.06386 R26 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 0.00000 0.00000 0.00000 0.00000 2.57710 R30 2.03926 -0.00000 0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 0.00000 0.00000 0.00000 0.00000 2.78286 R32 2.71120 0.00000 0.00000 0.00000 0.00000 2.71120 R33 2.64195 0.00000 0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 0.00000 0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 -0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63929 0.00000 0.00000 0.00000 0.00000 2.63929 R40 2.61617 0.00000 0.00000 0.00000 0.00000 2.61617 R41 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R42 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 -0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63054 -0.00000 0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 -0.00000 0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R47 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 -0.00000 0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R51 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 0.00000 0.00000 0.00000 0.00000 1.55983 A2 1.87129 -0.00000 0.00000 -0.00000 -0.00000 1.87129 A3 1.91139 -0.00000 0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 0.00000 0.00000 0.00000 0.00000 2.10248 A5 2.26616 0.00000 0.00000 0.00000 0.00000 2.26616 A6 1.78736 0.00000 0.00000 0.00000 0.00000 1.78736 A7 1.78767 -0.00000 0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 0.00000 0.00000 0.00000 0.00000 1.96260 A9 2.00995 -0.00000 0.00000 0.00000 0.00000 2.00995 A10 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A11 2.14956 -0.00000 0.00000 -0.00000 -0.00000 2.14956 A12 1.92835 0.00000 0.00000 0.00000 0.00000 1.92836 A13 2.14303 -0.00000 0.00000 -0.00000 -0.00000 2.14303 A14 2.21180 -0.00000 0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 -0.00000 0.00000 0.00000 0.00000 1.95291 A16 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A17 1.85398 -0.00000 0.00000 -0.00000 -0.00000 1.85398 A18 1.92479 -0.00000 0.00000 -0.00000 -0.00000 1.92479 A19 1.91805 0.00000 0.00000 0.00000 0.00000 1.91806 A20 1.90135 -0.00000 0.00000 -0.00000 -0.00000 1.90135 A21 1.91807 -0.00000 0.00000 -0.00000 -0.00000 1.91807 A22 1.92542 -0.00000 0.00000 -0.00000 -0.00000 1.92542 A23 1.86601 -0.00000 0.00000 0.00000 0.00000 1.86601 A24 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A25 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A26 1.92782 0.00000 0.00000 -0.00000 -0.00000 1.92782 A27 1.93838 0.00000 0.00000 0.00000 0.00000 1.93838 A28 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A29 1.88523 -0.00000 0.00000 -0.00000 -0.00000 1.88523 A30 1.91051 -0.00000 0.00000 -0.00000 -0.00000 1.91050 A31 1.90815 -0.00000 0.00000 -0.00000 -0.00000 1.90815 A32 1.89248 0.00000 0.00000 0.00000 0.00000 1.89248 A33 1.91398 0.00000 0.00000 0.00000 0.00000 1.91399 A34 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A35 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A36 1.90150 -0.00000 0.00000 -0.00000 -0.00000 1.90149 A37 1.89358 -0.00000 0.00000 -0.00000 -0.00000 1.89358 A38 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A39 1.98376 -0.00000 0.00000 -0.00000 -0.00000 1.98376 A40 2.13780 0.00000 0.00000 0.00000 0.00000 2.13780 A41 2.16148 0.00000 0.00000 -0.00000 -0.00000 2.16148 A42 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A43 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A44 2.23918 -0.00000 0.00000 0.00000 0.00000 2.23918 A45 1.98988 -0.00000 0.00000 -0.00000 -0.00000 1.98987 A46 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A47 2.21023 0.00000 0.00000 -0.00000 -0.00000 2.21023 A48 2.11537 -0.00000 0.00000 0.00000 0.00000 2.11537 A49 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A50 2.07588 -0.00000 0.00000 -0.00000 -0.00000 2.07588 A51 2.10804 0.00000 0.00000 0.00000 0.00000 2.10804 A52 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A53 2.07874 -0.00000 0.00000 -0.00000 -0.00000 2.07874 A54 2.09142 -0.00000 0.00000 0.00000 0.00000 2.09142 A55 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A56 2.08960 -0.00000 0.00000 -0.00000 -0.00000 2.08959 A57 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A58 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A59 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A60 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A61 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A62 2.10055 0.00000 0.00000 0.00000 0.00000 2.10055 A63 2.10640 0.00000 0.00000 0.00000 0.00000 2.10640 A64 2.08099 -0.00000 0.00000 0.00000 0.00000 2.08099 A65 2.09578 -0.00000 0.00000 -0.00000 -0.00000 2.09578 A66 2.10508 -0.00000 0.00000 0.00000 0.00000 2.10508 A67 2.13234 0.00000 0.00000 -0.00000 -0.00000 2.13234 A68 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 A69 2.09118 0.00000 0.00000 0.00000 0.00000 2.09118 A70 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A71 2.10194 -0.00000 0.00000 0.00000 0.00000 2.10194 A72 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 A73 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A74 2.13734 -0.00000 0.00000 -0.00000 -0.00000 2.13734 A75 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 A76 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A77 2.12621 0.00000 0.00000 -0.00000 -0.00000 2.12621 A78 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A79 2.12719 -0.00000 0.00000 -0.00000 -0.00000 2.12719 A80 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A81 2.07980 0.00000 0.00000 -0.00000 -0.00000 2.07980 A82 2.05327 -0.00000 0.00000 0.00000 0.00000 2.05327 A83 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A84 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13950 A85 3.14453 0.00000 0.00000 -0.00000 -0.00000 3.14453 D1 -0.00088 -0.00000 0.00000 -0.00001 -0.00001 -0.00088 D2 3.12333 -0.00000 0.00000 0.00000 0.00000 3.12333 D3 0.00786 -0.00000 0.00000 0.00000 0.00000 0.00786 D4 -3.11157 0.00000 0.00000 -0.00000 -0.00000 -3.11158 D5 1.15827 0.00000 0.00000 0.00001 0.00001 1.15828 D6 -0.96102 0.00000 0.00000 0.00001 0.00001 -0.96101 D7 -3.05788 0.00000 0.00000 0.00001 0.00001 -3.05787 D8 0.00897 0.00000 0.00000 0.00000 0.00000 0.00897 D9 3.07335 -0.00000 0.00000 -0.00001 -0.00001 3.07334 D10 -0.01111 -0.00000 0.00000 -0.00000 -0.00000 -0.01112 D11 3.13155 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.419397D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003749 7.876422 6.631044 2 9 0 -2.037010 10.798971 2.859979 3 9 0 2.342050 9.517009 -0.057540 4 8 0 1.068429 8.393999 4.422429 5 7 0 1.132554 11.116121 5.112544 6 7 0 2.111692 10.809748 5.992449 7 7 0 2.806422 12.409971 4.556688 8 7 0 -0.505586 7.375495 6.475053 9 7 0 3.789898 4.382684 12.017864 10 6 0 3.088136 11.611669 5.619898 11 6 0 1.571719 12.064849 4.262955 12 6 0 -0.112503 10.386949 5.120451 13 6 0 -0.073886 9.166364 4.164594 14 6 0 -1.363308 8.304988 4.347122 15 6 0 -1.347236 7.085090 3.417960 16 6 0 -1.492531 7.846429 5.774476 17 6 0 -2.215692 7.206383 8.006586 18 6 0 -0.890200 7.013081 7.750653 19 6 0 3.003250 4.831881 11.298735 20 6 0 0.112398 6.461233 8.677414 21 6 0 -0.129352 6.399446 10.053025 22 6 0 0.812280 5.864694 10.914070 23 6 0 2.024247 5.386541 10.408630 24 6 0 2.280184 5.453587 9.037264 25 6 0 1.330351 5.987006 8.182930 26 6 0 0.038767 9.658097 2.727439 27 6 0 1.154994 9.346331 1.957279 28 6 0 1.257116 9.832098 0.665137 29 6 0 0.283171 10.631360 0.093053 30 6 0 -0.835652 10.950753 0.852011 31 6 0 -0.934580 10.461752 2.140533 32 1 0 4.037374 11.627543 6.135775 33 1 0 0.962389 12.462208 3.463868 34 1 0 0.964553 8.014178 5.312965 35 1 0 -2.224907 8.931453 4.106356 36 1 0 -2.763572 6.975297 8.907115 37 1 0 -1.054954 6.790346 10.460656 38 1 0 0.620334 5.822164 11.979957 39 1 0 3.222316 5.085658 8.647636 40 1 0 1.524180 6.036194 7.118622 41 1 0 1.941966 8.734618 2.376181 42 1 0 0.407202 10.991294 -0.920809 43 1 0 -1.632908 11.572155 0.462410 44 1 0 -0.928007 11.056597 4.845649 45 1 0 -0.261631 10.050324 6.145827 46 1 0 -0.449622 6.493827 3.603950 47 1 0 -2.225849 6.459140 3.588467 48 1 0 -1.344596 7.399010 2.372611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867936 0.000000 3 F 8.718156 5.415858 0.000000 4 O 4.661384 4.227161 4.790969 0.000000 5 N 5.469048 3.901380 5.545251 2.808972 0.000000 6 N 5.931267 5.198482 6.190848 3.064181 1.351595 7 N 7.655984 5.378938 5.465892 4.377976 2.187432 8 N 2.552660 5.209050 7.441094 2.779953 4.304906 9 N 9.347603 12.609063 13.201248 9.010421 10.004205 10 C 7.217032 5.877479 6.097340 3.983284 2.080212 11 C 6.639704 4.073538 5.074600 3.708621 1.347127 12 C 4.116301 2.997202 5.795965 2.419439 1.442887 13 C 4.041215 2.867278 4.877101 1.402822 2.481060 14 C 2.844471 2.980842 5.882152 2.434530 3.836361 15 C 3.700560 3.818382 5.621758 2.925344 5.026946 16 C 1.737350 4.184286 7.176856 2.947267 4.245011 17 C 1.721075 6.279026 9.546839 5.004205 5.905276 18 C 2.542827 6.290217 8.813908 4.101249 5.280728 19 C 8.193937 11.498826 12.302544 7.982218 9.014441 20 C 3.987575 7.568254 9.518851 4.770165 5.951218 21 C 4.706758 8.644934 10.865107 6.092334 6.946063 22 C 6.078934 9.865795 11.664296 6.971685 7.831843 23 C 6.763905 10.137570 11.256219 6.767052 7.853135 24 C 6.291261 9.239597 9.961460 5.604559 6.984610 25 C 4.976210 7.926407 9.021630 4.472537 5.981156 26 C 5.260171 2.372343 3.616784 2.351837 3.001821 27 C 6.426496 3.621315 2.344724 2.644124 3.617784 28 C 7.587601 4.074733 1.341128 4.027527 4.630730 29 C 7.819134 3.614861 2.345941 4.936183 5.113877 30 C 6.895605 2.344832 3.602873 4.786481 4.696096 31 C 5.579433 1.358923 4.057138 3.673512 3.678871 32 H 7.993348 6.950936 6.759114 4.712324 3.121945 33 H 6.840371 3.482446 4.793535 4.180957 2.135190 34 H 4.183745 4.773007 5.744417 0.973709 3.112948 35 H 2.844948 2.253083 6.207899 3.351839 4.130101 36 H 2.459717 7.191399 10.625098 6.067071 6.835568 37 H 4.432075 8.648919 11.384497 6.598534 7.218021 38 H 6.779737 10.723996 12.708954 7.995709 8.686180 39 H 7.114695 9.685010 9.807743 5.782450 7.295921 40 H 4.911854 7.314517 8.017623 3.610597 5.475708 41 H 6.580308 4.508643 2.587508 2.250826 3.716771 42 H 8.852542 4.506165 2.581161 5.977738 6.078081 43 H 7.320498 2.551363 4.504916 5.751490 5.429501 44 H 4.196410 2.288918 6.091376 3.354743 2.078626 45 H 3.532774 3.809099 6.748729 2.735430 2.036504 46 H 4.195048 4.648394 5.508137 2.566133 5.113193 47 H 3.445445 4.404599 6.596183 3.910427 5.940467 48 H 4.595102 3.503812 4.897235 3.318802 5.240269 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344784 6.324197 0.000000 9 N 8.968231 11.003350 7.624360 0.000000 10 C 1.317314 1.359067 5.620614 9.679084 0.000000 11 C 2.204087 1.315249 5.585572 11.138878 2.084752 12 C 2.426146 3.595910 3.325405 9.942548 3.463161 13 C 3.289151 4.355559 2.954962 9.974281 4.253917 14 C 4.588741 5.855036 2.475426 10.038939 5.689416 15 C 5.697829 6.848645 3.184105 10.375524 6.709022 16 C 4.671102 6.386699 1.298710 8.881525 5.931564 17 C 5.980572 8.012537 2.301880 7.754402 7.296124 18 C 5.149496 7.279618 1.380734 6.857944 6.443158 19 C 8.042788 10.145018 6.484583 1.156607 8.844316 20 C 5.487786 7.721763 2.463366 5.385442 6.688080 21 C 6.400103 8.657650 3.727748 4.825810 7.561225 22 C 7.096786 9.339890 4.870745 3.504415 8.138519 23 C 6.994389 9.175270 5.082226 2.591310 7.925657 24 C 6.163420 8.291186 4.244900 3.508568 7.088946 25 C 5.354208 7.522161 2.866254 4.830108 6.426180 26 C 4.035295 4.310322 4.421674 11.323117 4.634805 27 C 4.397665 4.343965 5.201154 11.523710 4.720549 28 C 5.483280 4.918328 6.549591 12.845058 5.573973 29 C 6.178850 5.427181 7.207823 13.912017 6.274939 30 C 5.927126 5.396170 6.671583 13.755418 6.210127 31 C 4.923223 4.860911 5.338265 12.523475 5.441557 32 H 2.097042 2.149640 6.231654 9.335321 1.080478 33 H 3.231910 2.144165 6.090717 12.101420 3.144946 34 H 3.097230 4.825705 1.979817 8.131790 4.188766 35 H 5.088362 6.133283 3.314784 10.929829 6.140261 36 H 6.853210 8.915533 3.342691 7.703660 8.157465 37 H 6.793241 9.019271 4.065617 5.629772 7.990200 38 H 7.934129 10.162830 5.829623 3.481332 8.947557 39 H 6.406926 8.399665 4.884744 3.489235 7.195417 40 H 4.939661 6.988038 2.515524 5.645365 5.981476 41 H 4.172813 4.360059 4.963717 10.738541 4.484734 42 H 7.122597 6.145883 8.282872 14.917294 7.095994 43 H 6.721950 6.096941 7.418536 14.650046 6.992103 44 H 3.258197 3.982596 4.047704 10.873841 4.127587 45 H 2.496580 4.184047 2.706033 9.111414 3.733007 46 H 5.558096 6.819846 3.003948 9.655278 6.540038 47 H 6.597058 7.853254 3.483014 10.561989 7.675527 48 H 6.056591 6.863736 4.187425 11.335439 6.923908 11 12 13 14 15 11 C 0.000000 12 C 2.527301 0.000000 13 C 3.334502 1.550800 0.000000 14 C 4.770536 2.548943 1.561376 0.000000 15 C 5.833722 3.914756 2.551585 1.533542 0.000000 16 C 5.428572 2.964198 2.519227 1.504764 2.480708 17 C 7.208602 4.782173 4.815575 3.914737 4.671661 18 C 6.614034 4.348076 4.261786 3.671087 4.357327 19 C 10.191531 8.873438 8.896768 8.913710 9.279564 20 C 7.281317 5.302246 5.264786 4.932399 5.493776 21 C 8.277400 6.342772 6.506345 6.140933 6.780666 22 C 9.124472 7.407566 7.565827 7.335736 7.895855 23 C 9.087018 7.585158 7.594551 7.532246 7.944899 24 C 8.185642 6.738282 6.562718 6.588092 6.884516 25 C 7.236342 5.551586 5.312930 5.228983 5.574962 26 C 3.240401 2.506115 1.523124 2.533790 3.003030 27 C 3.588891 3.563017 2.532740 3.624581 3.675317 28 C 4.245992 4.693990 3.802758 4.770294 4.680464 29 C 4.593836 5.048864 4.341791 5.120547 5.127306 30 C 4.321016 4.365821 3.838950 4.415234 4.667886 31 C 3.654603 3.092137 2.552576 3.115200 3.633724 32 H 3.127004 4.448757 5.181256 6.588324 7.550790 33 H 1.080609 2.864674 3.525261 4.844737 5.852339 34 H 4.228369 2.612882 1.929933 2.536998 3.130274 35 H 4.925146 2.758461 2.164595 1.092145 2.157140 36 H 8.140424 5.745116 5.875941 4.952005 5.669998 37 H 8.551684 6.507040 6.800614 6.305912 7.054918 38 H 9.971378 8.272070 8.529098 8.267976 8.875478 39 H 8.405891 7.187888 6.900346 7.063034 7.226897 40 H 6.670965 5.059693 4.591085 4.600677 4.800012 41 H 3.845443 3.805530 2.729191 3.872212 3.824277 42 H 5.420334 6.093615 5.424310 6.172685 6.096015 43 H 4.995649 5.041199 4.682365 5.083114 5.380580 44 H 2.757667 1.090408 2.183195 2.830083 4.241099 45 H 3.311297 1.089473 2.177595 2.737742 4.172818 46 H 5.962918 4.191637 2.756439 2.160424 1.090824 47 H 6.804442 4.716024 3.505985 2.174095 1.092175 48 H 5.817933 4.242223 2.819477 2.172520 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432064 0.000000 18 C 2.227678 1.363744 0.000000 19 C 7.734145 6.611646 5.701357 0.000000 20 C 3.594664 2.534810 1.472625 4.228847 0.000000 21 C 4.717838 3.031811 2.501270 3.717829 1.398058 22 C 5.971168 4.407064 3.771529 2.452554 2.418331 23 C 6.316182 5.201800 4.266670 1.434706 2.794144 24 C 5.532166 4.934318 3.760149 2.454301 2.417465 25 C 4.150514 3.753984 2.484057 3.720369 1.397432 26 C 3.861535 6.242025 5.752545 10.273638 6.754817 27 C 4.881607 7.248104 6.571914 10.538459 7.387219 28 C 6.132601 8.535318 7.922270 11.879586 8.767536 29 C 6.571722 8.977683 8.550297 12.907366 9.545175 30 C 5.856533 8.192238 7.943519 12.700859 9.071467 31 C 4.511847 6.830025 6.585495 11.448782 7.735058 32 H 6.708742 7.883364 6.941331 8.596894 6.968223 33 H 5.715851 7.639383 7.176461 11.125293 7.994700 34 H 2.505673 4.245242 3.222519 7.079036 3.802278 35 H 2.120442 4.264709 4.329260 9.791345 5.697328 36 H 3.491109 1.079132 2.201898 6.600782 2.930568 37 H 4.823595 2.746427 2.724128 4.583338 2.156613 38 H 6.860747 5.074130 4.646182 2.668897 3.401941 39 H 6.173062 5.871997 4.629506 2.672213 3.400689 40 H 3.766196 4.018018 2.680113 4.594711 2.145605 41 H 4.912541 7.164013 6.314254 9.796411 6.944144 42 H 7.637147 10.045074 9.628276 13.928213 10.617638 43 H 6.489899 8.735799 8.628746 13.577599 9.831271 44 H 3.389187 5.145270 4.979006 9.790005 6.073074 45 H 2.551504 3.920303 3.492193 8.027706 4.407993 46 H 2.761951 4.796868 4.202247 8.596168 5.104602 47 H 2.690903 4.480875 4.406200 9.457255 5.600426 48 H 3.434350 5.704173 5.410985 10.255224 6.538563 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407923 2.782531 2.407445 1.384415 0.000000 26 C 8.019431 9.055890 9.010495 7.906690 6.701305 27 C 8.710613 9.615786 9.373413 8.157555 7.076337 28 C 10.091473 10.999036 10.737184 9.503186 8.444366 29 C 10.829603 11.836193 11.702589 10.525982 9.386838 30 C 10.289408 11.394240 11.422278 10.340485 9.114424 31 C 8.930747 10.057803 10.142674 9.109408 7.852632 32 H 7.748513 8.151304 7.826882 7.044437 6.582893 33 H 9.020308 9.952649 9.971074 9.050972 8.020797 34 H 5.125637 6.001320 5.830371 4.707220 3.532695 35 H 6.794504 8.060675 8.386916 7.530289 6.158578 36 H 2.929817 4.248297 5.263260 5.269916 4.273332 37 H 1.084300 2.132834 3.384503 3.864727 3.394565 38 H 2.146708 1.083867 2.151699 3.398586 3.866356 39 H 3.864561 3.398807 2.151045 1.083879 2.146604 40 H 3.387748 3.865441 3.390614 2.142933 1.082932 41 H 8.287178 9.077896 8.702679 7.433007 6.453045 42 H 11.907896 12.903894 12.743009 11.547186 10.429438 43 H 10.999886 12.156942 12.270448 11.237317 9.979039 44 H 7.031619 8.173750 8.474202 7.697782 6.475985 45 H 5.349075 6.434976 6.719197 5.995934 4.816093 46 H 6.457711 7.444867 7.324600 6.168860 4.938848 47 H 6.796275 7.952864 8.107305 7.141768 5.829112 48 H 7.839943 8.942190 8.942972 7.832070 6.550489 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401613 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785401 2.380334 1.389171 0.000000 31 C 1.392021 2.375724 2.716025 2.388276 1.381737 32 H 5.611090 5.565238 6.393852 7.183377 7.219598 33 H 3.042768 3.466352 3.851914 3.895605 3.512726 34 H 3.200702 3.615457 4.999273 5.878895 5.635985 35 H 2.748390 4.026710 4.977715 5.028593 4.074109 36 H 7.296500 8.323291 9.605074 10.016842 9.187264 37 H 8.320028 9.150101 10.514282 11.136928 10.472972 38 H 10.033030 10.637654 12.021241 12.827336 12.339105 39 H 8.129632 8.196830 9.492681 10.610102 10.565898 40 H 5.882782 6.142700 7.491841 8.486122 8.306149 41 H 2.144379 1.081201 2.145029 3.400279 3.866459 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404184 3.867987 3.379517 2.166306 1.083303 44 H 2.716112 3.950517 4.873484 4.922900 3.996108 45 H 3.453905 4.477318 5.691414 6.104956 5.400441 46 H 3.319549 3.663755 4.763784 5.475634 5.252274 47 H 4.012877 4.735688 5.661603 5.993373 5.440168 48 H 2.672653 3.195702 3.950227 4.277159 3.896938 31 32 33 34 35 31 C 0.000000 32 H 6.483931 0.000000 33 H 3.058027 4.158280 0.000000 34 H 4.434146 4.814110 4.817066 0.000000 35 H 2.805569 7.113622 4.799778 3.531282 0.000000 36 H 7.828614 8.693480 8.580088 5.281676 5.211908 37 H 9.094952 8.248326 9.230099 5.663471 6.806633 38 H 10.988985 8.918131 10.804210 7.026535 8.930659 39 H 9.408749 7.054787 9.294741 4.979333 8.067565 40 H 7.100171 6.208487 7.413939 2.736056 5.613549 41 H 3.363485 5.185972 4.004692 3.177904 4.516092 42 H 3.384171 7.961052 4.658027 6.930642 6.036832 43 H 2.129966 8.021361 4.066510 6.552395 4.538955 44 H 2.769754 5.161919 2.731053 3.613375 2.597064 45 H 4.082219 4.579211 3.808978 2.518547 3.043972 46 H 4.256901 7.273123 6.134734 2.689255 3.057135 47 H 4.448010 8.510531 6.798324 3.945973 2.525974 48 H 3.098767 7.810730 5.670008 3.788969 2.475723 36 37 38 39 40 36 H 0.000000 37 H 2.316694 0.000000 38 H 4.714117 2.460131 0.000000 39 H 6.282429 4.948539 4.291516 0.000000 40 H 4.739772 4.288342 4.949276 2.474887 0.000000 41 H 8.239563 8.838579 10.122333 7.367860 5.472366 42 H 11.080168 12.219805 13.899464 11.591227 9.509633 43 H 9.681040 11.097957 13.068794 11.517194 9.215163 44 H 6.043328 7.053037 8.983040 8.205632 6.031921 45 H 4.831170 5.465764 7.258945 6.560857 4.499855 46 H 5.806008 6.889758 8.470739 6.395688 4.056875 47 H 5.370621 6.979088 8.883895 7.560697 5.167552 48 H 6.700207 8.116086 9.932196 8.098409 5.710672 41 42 43 44 45 41 H 0.000000 42 H 4.279980 0.000000 43 H 4.949126 2.532339 0.000000 44 H 4.441464 5.919382 4.469392 0.000000 45 H 4.560390 7.160315 6.041324 1.774008 0.000000 46 H 3.499751 6.436988 6.087599 4.752846 4.375518 47 H 4.900828 6.914257 6.022187 4.939789 4.826474 48 H 3.547584 5.178795 4.598601 4.434795 4.737029 46 47 48 46 H 0.000000 47 H 1.776633 0.000000 48 H 1.771027 1.771516 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338056 0.0735402 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1353948284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0942882579 Hartrees. 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-44707.chk" B after Tr= -0.000008 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000135 -0.000000655 -0.000000567 2 9 -0.000000198 -0.000000012 -0.000000171 3 9 0.000000251 0.000000453 0.000000352 4 8 0.000000405 0.000000305 -0.000000101 5 7 0.000000743 -0.000000351 0.000000418 6 7 -0.000000927 -0.000000227 -0.000000044 7 7 -0.000000244 0.000000114 0.000000139 8 7 0.000000297 -0.000000723 -0.000000112 9 7 -0.000000162 0.000000133 0.000000023 10 6 -0.000000421 0.000000511 0.000000629 11 6 -0.000000892 0.000000384 -0.000000132 12 6 -0.000000055 0.000000353 0.000000091 13 6 0.000000230 -0.000000138 -0.000000002 14 6 0.000000118 -0.000000250 0.000000003 15 6 0.000000554 -0.000000040 -0.000000131 16 6 -0.000000455 0.000000450 0.000000189 17 6 -0.000000076 0.000000122 -0.000000325 18 6 -0.000000203 -0.000000254 -0.000000198 19 6 -0.000000157 0.000000069 0.000000352 20 6 -0.000000019 -0.000000173 -0.000000261 21 6 -0.000000248 -0.000000038 0.000000208 22 6 -0.000000159 -0.000000304 0.000000022 23 6 -0.000000238 0.000000094 -0.000000225 24 6 -0.000000095 0.000000277 0.000000021 25 6 0.000000095 -0.000000270 -0.000000005 26 6 0.000000591 -0.000000185 0.000000341 27 6 0.000000248 0.000000115 0.000000265 28 6 0.000000367 -0.000000151 0.000000099 29 6 0.000000381 0.000000243 -0.000000007 30 6 0.000000061 0.000000300 -0.000000234 31 6 -0.000000202 -0.000000219 0.000000077 32 1 -0.000000182 0.000000201 0.000000408 33 1 -0.000000130 0.000000100 0.000000140 34 1 0.000000041 0.000000247 0.000000130 35 1 0.000000019 -0.000000257 -0.000000085 36 1 -0.000000075 -0.000000462 -0.000000172 37 1 -0.000000329 -0.000000156 -0.000000197 38 1 -0.000000326 -0.000000156 -0.000000109 39 1 0.000000054 0.000000182 0.000000092 40 1 0.000000131 0.000000152 -0.000000110 41 1 0.000000167 0.000000319 0.000000023 42 1 0.000000347 0.000000183 0.000000080 43 1 -0.000000004 0.000000033 -0.000000065 44 1 -0.000000004 -0.000000307 0.000000091 45 1 -0.000000140 -0.000000022 -0.000000430 46 1 0.000000223 0.000000129 -0.000000115 47 1 0.000000098 -0.000000205 -0.000000190 48 1 0.000000385 0.000000088 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000927 RMS 0.000000279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000639 RMS 0.000000156 Search for a local minimum. Step number 176 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 DE= 2.64D-11 DEPred=-2.42D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 5.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00148 0.00257 0.00331 0.00437 0.00484 Eigenvalues --- 0.00625 0.00741 0.00916 0.01012 0.01381 Eigenvalues --- 0.01500 0.01608 0.01746 0.01790 0.01866 Eigenvalues --- 0.01880 0.02037 0.02059 0.02122 0.02155 Eigenvalues --- 0.02188 0.02200 0.02215 0.02236 0.02261 Eigenvalues --- 0.02376 0.02438 0.02507 0.02653 0.02772 Eigenvalues --- 0.03287 0.03297 0.03777 0.04287 0.04447 Eigenvalues --- 0.04769 0.05048 0.05146 0.05400 0.05505 Eigenvalues --- 0.05584 0.05723 0.05833 0.06385 0.06806 Eigenvalues --- 0.07592 0.07816 0.08640 0.09137 0.09983 Eigenvalues --- 0.12198 0.12469 0.13037 0.13401 0.14516 Eigenvalues --- 0.14792 0.14875 0.14998 0.15454 0.15631 Eigenvalues --- 0.15694 0.15824 0.15865 0.16014 0.16148 Eigenvalues --- 0.17540 0.18098 0.18746 0.19028 0.20027 Eigenvalues --- 0.20761 0.21092 0.21443 0.22146 0.22351 Eigenvalues --- 0.22528 0.22584 0.22914 0.23295 0.23699 Eigenvalues --- 0.23962 0.24106 0.24929 0.25747 0.26183 Eigenvalues --- 0.26550 0.27964 0.28244 0.28894 0.29843 Eigenvalues --- 0.31042 0.31724 0.32316 0.33153 0.33877 Eigenvalues --- 0.34221 0.34659 0.34800 0.35214 0.35311 Eigenvalues --- 0.35486 0.35517 0.35684 0.35692 0.35973 Eigenvalues --- 0.36228 0.36260 0.36520 0.36860 0.37237 Eigenvalues --- 0.37634 0.37861 0.39186 0.39780 0.40921 Eigenvalues --- 0.41864 0.42014 0.42295 0.43086 0.43685 Eigenvalues --- 0.44142 0.45101 0.46641 0.46812 0.47226 Eigenvalues --- 0.47487 0.48883 0.49190 0.49530 0.51199 Eigenvalues --- 0.52479 0.53062 0.54139 0.54789 0.56243 Eigenvalues --- 0.60864 0.63224 1.16717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-2.43582802D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.47792845D-03 Quartic linear search produced a step of -0.77304. Iteration 1 RMS(Cart)= 0.00001392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 -0.00000 0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R4 2.53436 -0.00000 -0.00000 0.00000 0.00000 2.53437 R5 2.65095 0.00000 -0.00000 0.00000 0.00000 2.65095 R6 1.84004 0.00000 -0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 -0.00000 -0.00000 -0.00000 -0.00001 2.55414 R8 2.54570 -0.00000 -0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 -0.00000 -0.00000 0.00000 0.00000 2.72666 R10 2.48936 0.00000 0.00000 -0.00000 0.00000 2.48936 R11 2.56827 0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 0.00000 0.00000 0.00000 0.00000 2.48546 R13 2.45421 0.00000 -0.00000 0.00000 0.00000 2.45421 R14 2.60921 -0.00000 -0.00000 0.00000 0.00000 2.60921 R15 2.18567 -0.00000 -0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R18 2.93059 -0.00000 -0.00000 0.00001 0.00001 2.93059 R19 2.06057 -0.00000 -0.00000 0.00000 0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 0.00000 0.00000 2.05881 R21 2.95057 0.00000 -0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 -0.00000 -0.00000 0.00000 0.00000 2.87829 R23 2.89797 -0.00000 -0.00000 0.00000 -0.00000 2.89797 R24 2.84359 -0.00000 -0.00000 -0.00000 -0.00000 2.84359 R25 2.06386 -0.00000 0.00000 0.00000 0.00000 2.06386 R26 2.06136 -0.00000 -0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 0.00000 0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 -0.00000 -0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78286 -0.00000 -0.00000 0.00000 0.00000 2.78286 R32 2.71120 0.00000 -0.00000 0.00001 0.00001 2.71121 R33 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R35 2.61441 -0.00000 -0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64086 0.00000 -0.00000 0.00000 0.00000 2.64087 R38 2.04821 -0.00000 -0.00000 0.00000 0.00000 2.04821 R39 2.63929 0.00000 -0.00000 0.00000 0.00000 2.63929 R40 2.61617 -0.00000 -0.00000 0.00000 0.00000 2.61617 R41 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 0.00000 0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 -0.00000 -0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 0.00000 0.00000 0.00000 0.00000 2.63054 R45 2.61577 -0.00000 0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 0.00000 0.00000 -0.00000 0.00000 2.61484 R48 2.62515 0.00000 0.00000 -0.00000 0.00000 2.62515 R49 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R50 2.61111 0.00000 0.00000 -0.00000 -0.00000 2.61111 R51 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 -0.00000 -0.00000 -0.00000 -0.00000 1.55983 A2 1.87129 -0.00000 0.00000 -0.00000 -0.00000 1.87129 A3 1.91139 0.00000 0.00000 0.00000 0.00001 1.91139 A4 2.10248 -0.00000 -0.00000 0.00000 0.00000 2.10249 A5 2.26616 -0.00000 -0.00000 -0.00000 -0.00001 2.26615 A6 1.78736 -0.00000 -0.00000 0.00000 -0.00000 1.78736 A7 1.78766 0.00000 0.00000 -0.00000 0.00000 1.78766 A8 1.96260 -0.00000 -0.00000 0.00000 -0.00000 1.96260 A9 2.00995 -0.00000 -0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 -0.00000 -0.00000 0.00000 0.00000 2.12365 A11 2.14956 0.00000 0.00000 -0.00000 -0.00000 2.14956 A12 1.92836 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 0.00000 0.00000 0.00000 0.00000 2.14303 A14 2.21180 0.00000 0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 -0.00000 -0.00000 0.00000 0.00000 1.95291 A16 1.91093 0.00000 0.00000 -0.00000 -0.00000 1.91093 A17 1.85398 0.00000 0.00000 0.00000 0.00000 1.85399 A18 1.92479 0.00000 0.00000 -0.00000 -0.00000 1.92479 A19 1.91806 -0.00000 -0.00000 0.00000 0.00000 1.91806 A20 1.90135 -0.00000 0.00000 -0.00000 -0.00000 1.90135 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.444725D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003752 7.876421 6.631052 2 9 0 -2.037021 10.798949 2.859963 3 9 0 2.342072 9.517030 -0.057526 4 8 0 1.068421 8.393984 4.422429 5 7 0 1.132562 11.116112 5.112532 6 7 0 2.111694 10.809743 5.992441 7 7 0 2.806420 12.409976 4.556688 8 7 0 -0.505590 7.375495 6.475055 9 7 0 3.789901 4.382674 12.017862 10 6 0 3.088134 11.611675 5.619901 11 6 0 1.571718 12.064848 4.262949 12 6 0 -0.112500 10.386948 5.120441 13 6 0 -0.073890 9.166354 4.164592 14 6 0 -1.363316 8.304988 4.347128 15 6 0 -1.347261 7.085090 3.417967 16 6 0 -1.492537 7.846433 5.774483 17 6 0 -2.215692 7.206380 8.006590 18 6 0 -0.890200 7.013079 7.750656 19 6 0 3.003259 4.831878 11.298734 20 6 0 0.112401 6.461234 8.677415 21 6 0 -0.129348 6.399444 10.053026 22 6 0 0.812284 5.864689 10.914070 23 6 0 2.024254 5.386543 10.408629 24 6 0 2.280192 5.453598 9.037264 25 6 0 1.330355 5.987011 8.182929 26 6 0 0.038765 9.658084 2.727434 27 6 0 1.155001 9.346332 1.957282 28 6 0 1.257129 9.832105 0.665143 29 6 0 0.283186 10.631368 0.093056 30 6 0 -0.835646 10.950750 0.852006 31 6 0 -0.934584 10.461735 2.140522 32 1 0 4.037372 11.627552 6.135780 33 1 0 0.962390 12.462202 3.463858 34 1 0 0.964546 8.014177 5.312971 35 1 0 -2.224913 8.931459 4.106364 36 1 0 -2.763569 6.975288 8.907120 37 1 0 -1.054953 6.790341 10.460658 38 1 0 0.620335 5.822150 11.979957 39 1 0 3.222327 5.085676 8.647636 40 1 0 1.524185 6.036205 7.118622 41 1 0 1.941975 8.734626 2.376185 42 1 0 0.407228 10.991315 -0.920801 43 1 0 -1.632901 11.572154 0.462405 44 1 0 -0.927996 11.056602 4.845626 45 1 0 -0.261640 10.050335 6.145819 46 1 0 -0.449662 6.493806 3.603963 47 1 0 -2.225889 6.459159 3.588466 48 1 0 -1.344607 7.399011 2.372617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867941 0.000000 3 F 8.718171 5.415857 0.000000 4 O 4.661382 4.227166 4.790973 0.000000 5 N 5.469058 3.901399 5.545221 2.808974 0.000000 6 N 5.931272 5.198497 6.190823 3.064188 1.351592 7 N 7.655992 5.378960 5.465869 4.377998 2.187429 8 N 2.552661 5.209051 7.441100 2.779947 4.304907 9 N 9.347604 12.609073 13.201243 9.010419 10.004210 10 C 7.217037 5.877499 6.097321 3.983305 2.080209 11 C 6.639711 4.073557 5.074576 3.708637 1.347126 12 C 4.116313 2.997213 5.795949 2.419443 1.442887 13 C 4.041219 2.867282 4.877102 1.402823 2.481062 14 C 2.844470 2.980836 5.882170 2.434530 3.836361 15 C 3.700552 3.818362 5.621794 2.925350 5.026949 16 C 1.737349 4.184285 7.176869 2.947265 4.245012 17 C 1.721074 6.279032 9.546847 5.004199 5.905284 18 C 2.542828 6.290222 8.813913 4.101242 5.280734 19 C 8.193941 11.498835 12.302539 7.982215 9.014444 20 C 3.987576 7.568258 9.518850 4.770157 5.951219 21 C 4.706757 8.644942 10.865106 6.092328 6.946068 22 C 6.078934 9.865805 11.664294 6.971681 7.831849 23 C 6.763906 10.137576 11.256213 6.767045 7.853134 24 C 6.291263 9.239597 9.961451 5.604547 6.984600 25 C 4.976211 7.926408 9.021624 4.472526 5.981148 26 C 5.260178 2.372345 3.616784 2.351840 3.001820 27 C 6.426507 3.621316 2.344723 2.644129 3.617765 28 C 7.587614 4.074732 1.341128 4.027531 4.630708 29 C 7.819149 3.614860 2.345940 4.936189 5.113859 30 C 6.895618 2.344831 3.602873 4.786486 4.696090 31 C 5.579441 1.358924 4.057137 3.673517 3.678878 32 H 7.993354 6.950957 6.759096 4.712346 3.121943 33 H 6.840379 3.482466 4.793507 4.180969 2.135191 34 H 4.183743 4.773008 5.744422 0.973708 3.112942 35 H 2.844951 2.253073 6.207917 3.351840 4.130100 36 H 2.459717 7.191409 10.625107 6.067066 6.835580 37 H 4.432072 8.648928 11.384498 6.598529 7.218031 38 H 6.779736 10.724009 12.708954 7.995708 8.686193 39 H 7.114698 9.685008 9.807731 5.782437 7.295905 40 H 4.911857 7.314513 8.017617 3.610581 5.475693 41 H 6.580321 4.508644 2.587505 2.250833 3.716748 42 H 8.852561 4.506166 2.581159 5.977743 6.078058 43 H 7.320511 2.551361 4.504916 5.751495 5.429497 44 H 4.196434 2.288925 6.091348 3.354745 2.078624 45 H 3.532780 3.809101 6.748720 2.735441 2.036508 46 H 4.195029 4.648386 5.508191 2.566152 5.113210 47 H 3.445437 4.404562 6.596219 3.910438 5.940470 48 H 4.595101 3.503786 4.897265 3.318796 5.240261 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344785 6.324203 0.000000 9 N 8.968238 11.003360 7.624364 0.000000 10 C 1.317314 1.359069 5.620620 9.679093 0.000000 11 C 2.204088 1.315251 5.585576 11.138887 2.084755 12 C 2.426145 3.595908 3.325410 9.942559 3.463160 13 C 3.289155 4.355572 2.954960 9.974284 4.253929 14 C 4.588742 5.855044 2.475424 10.038942 5.689423 15 C 5.697836 6.848662 3.184107 10.375533 6.709040 16 C 4.671102 6.386704 1.298710 8.881529 5.931567 17 C 5.980576 8.012543 2.301879 7.754403 7.296128 18 C 5.149500 7.279625 1.380734 6.857946 6.443163 19 C 8.042792 10.145023 6.484588 1.156605 8.844320 20 C 5.487786 7.721765 2.463366 5.385444 6.688081 21 C 6.400106 8.657653 3.727748 4.825812 7.561227 22 C 7.096792 9.339896 4.870747 3.504416 8.138524 23 C 6.994387 9.175271 5.082228 2.591311 7.925656 24 C 6.163410 8.291180 4.244900 3.508571 7.088939 25 C 5.354201 7.522159 2.866254 4.830111 6.426177 26 C 4.035297 4.310335 4.421674 11.323119 4.634817 27 C 4.397652 4.343963 5.201157 11.523709 4.720546 28 C 5.483262 4.918317 6.549595 12.845057 5.573964 29 C 6.178835 5.427170 7.207829 13.912017 6.274930 30 C 5.927121 5.396170 6.671587 13.755422 6.210128 31 C 4.923231 4.860927 5.338267 12.523481 5.441572 32 H 2.097044 2.149641 6.231661 9.335331 1.080479 33 H 3.231911 2.144166 6.090720 12.101429 3.144949 34 H 3.097228 4.825714 1.979812 8.131790 4.188774 35 H 5.088360 6.133286 3.314785 10.929833 6.140263 36 H 6.853217 8.915541 3.342690 7.703658 8.157471 37 H 6.793247 9.019277 4.065616 5.629774 7.990204 38 H 7.934141 10.162842 5.829626 3.481332 8.947567 39 H 6.406911 8.399655 4.884745 3.489238 7.195404 40 H 4.939647 6.988032 2.515524 5.645369 5.981468 41 H 4.172796 4.360053 4.963723 10.738541 4.484728 42 H 7.122576 6.145861 8.282879 14.917293 7.095976 43 H 6.721946 6.096939 7.418540 14.650051 6.992102 44 H 3.258196 3.982583 4.047717 10.873860 4.127579 45 H 2.496586 4.184045 2.706045 9.111435 3.733010 46 H 5.558119 6.819884 3.003943 9.655282 6.540076 47 H 6.597068 7.853268 3.483030 10.562018 7.675545 48 H 6.056586 6.863742 4.187422 11.335441 6.923914 11 12 13 14 15 11 C 0.000000 12 C 2.527297 0.000000 13 C 3.334511 1.550802 0.000000 14 C 4.770541 2.548943 1.561375 0.000000 15 C 5.833732 3.914757 2.551585 1.533542 0.000000 16 C 5.428574 2.964202 2.519227 1.504763 2.480709 17 C 7.208608 4.782185 4.815576 3.914734 4.671653 18 C 6.614039 4.348085 4.261786 3.671085 4.357325 19 C 10.191537 8.873447 8.896770 8.913714 9.279573 20 C 7.281319 5.302252 5.264784 4.932398 5.493778 21 C 8.277404 6.342781 6.506345 6.140932 6.780666 22 C 9.124479 7.407577 7.565828 7.335735 7.895858 23 C 9.087019 7.585164 7.594550 7.532247 7.944906 24 C 8.185636 6.738280 6.562712 6.588091 6.884524 25 C 7.236339 5.551587 5.312924 5.228982 5.574968 26 C 3.240410 2.506113 1.523125 2.533794 3.003033 27 C 3.588883 3.563006 2.532742 3.624594 3.675341 28 C 4.245976 4.693976 3.802759 4.770308 4.680490 29 C 4.593820 5.048852 4.341793 5.120561 5.127327 30 C 4.321012 4.365815 3.838953 4.415243 4.667894 31 C 3.654616 3.092140 2.552579 3.115201 3.633717 32 H 3.127006 4.448758 5.181269 6.588333 7.550811 33 H 1.080609 2.864670 3.525268 4.844740 5.852345 34 H 4.228373 2.612880 1.929932 2.536999 3.130287 35 H 4.925145 2.758458 2.164594 1.092146 2.157138 36 H 8.140433 5.745131 5.875944 4.952003 5.669989 37 H 8.551691 6.507052 6.800616 6.305909 7.054914 38 H 9.971391 8.272086 8.529103 8.267977 8.875479 39 H 8.405880 7.187883 6.900338 7.063034 7.226910 40 H 6.670956 5.059687 4.591075 4.600676 4.800022 41 H 3.845432 3.805519 2.729194 3.872228 3.824311 42 H 5.420311 6.093601 5.424313 6.172703 6.096043 43 H 4.995644 5.041193 4.682368 5.083121 5.380584 44 H 2.757652 1.090409 2.183195 2.830085 4.241097 45 H 3.311293 1.089474 2.177599 2.737739 4.172821 46 H 5.962948 4.191651 2.756451 2.160425 1.090823 47 H 6.804447 4.716025 3.505985 2.174094 1.092175 48 H 5.817932 4.242215 2.819467 2.172519 1.091472 16 17 18 19 20 16 C 0.000000 17 C 2.432061 0.000000 18 C 2.227677 1.363743 0.000000 19 C 7.734149 6.611650 5.701361 0.000000 20 C 3.594664 2.534811 1.472625 4.228851 0.000000 21 C 4.717837 3.031811 2.501270 3.717833 1.398059 22 C 5.971169 4.407064 3.771530 2.452557 2.418332 23 C 6.316184 5.201802 4.266671 1.434709 2.794145 24 C 5.532168 4.934319 3.760150 2.454304 2.417466 25 C 4.150516 3.753986 2.484057 3.720374 1.397432 26 C 3.861538 6.242028 5.752546 10.273640 6.754816 27 C 4.881616 7.248110 6.571918 10.538457 7.387218 28 C 6.132611 8.535325 7.922274 11.879584 8.767535 29 C 6.571733 8.977692 8.550304 12.907366 9.545177 30 C 5.856541 8.192246 7.943525 12.700862 9.071470 31 C 4.511850 6.830031 6.585499 11.448787 7.735059 32 H 6.708747 7.883369 6.941337 8.596899 6.968224 33 H 5.715853 7.639390 7.176467 11.125298 7.994703 34 H 2.505671 4.245237 3.222513 7.079035 3.802271 35 H 2.120443 4.264709 4.329262 9.791350 5.697329 36 H 3.491107 1.079132 2.201896 6.600783 2.930567 37 H 4.823592 2.746425 2.724126 4.583343 2.156613 38 H 6.860748 5.074130 4.646183 2.668900 3.401943 39 H 6.173065 5.872000 4.629507 2.672214 3.400689 40 H 3.766198 4.018019 2.680113 4.594714 2.145604 41 H 4.912554 7.164021 6.314260 9.796410 6.944145 42 H 7.637161 10.045086 9.628284 13.928211 10.617641 43 H 6.489905 8.735809 8.628752 13.577603 9.831275 44 H 3.389198 5.145295 4.979027 9.790023 6.073091 45 H 2.551506 3.920315 3.492208 8.027726 4.408007 46 H 2.761946 4.796848 4.202235 8.596172 5.104594 47 H 2.690912 4.480877 4.406213 9.457286 5.600446 48 H 3.434350 5.704169 5.410982 10.255227 6.538560 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406330 1.397486 0.000000 24 C 2.780698 2.417882 1.396654 0.000000 25 C 2.407924 2.782533 2.407446 1.384416 0.000000 26 C 8.019432 9.055892 9.010493 7.906684 6.701299 27 C 8.710613 9.615786 9.373409 8.157547 7.076332 28 C 10.091473 10.999036 10.737180 9.503178 8.444361 29 C 10.829606 11.836195 11.702587 10.525977 9.386835 30 C 10.289412 11.394245 11.422279 10.340482 9.114422 31 C 8.930752 10.057809 10.142676 9.109405 7.852629 32 H 7.748515 8.151309 7.826881 7.044430 6.582892 33 H 9.020314 9.952656 9.971075 9.050966 8.020793 34 H 5.125631 6.001316 5.830366 4.707212 3.532687 35 H 6.794504 8.060676 8.386918 7.530290 6.158579 36 H 2.929815 4.248294 5.263259 5.269915 4.273331 37 H 1.084300 2.132835 3.384504 3.864728 3.394566 38 H 2.146709 1.083868 2.151700 3.398588 3.866359 39 H 3.864562 3.398808 2.151046 1.083880 2.146605 40 H 3.387749 3.865442 3.390616 2.142933 1.082931 41 H 8.287179 9.077897 8.702677 7.433001 6.453041 42 H 11.907900 12.903896 12.743007 11.547179 10.429435 43 H 10.999891 12.156948 12.270449 11.237314 9.979038 44 H 7.031641 8.173772 8.474216 7.697788 6.475993 45 H 5.349091 6.434995 6.719212 5.995945 4.816105 46 H 6.457702 7.444861 7.324600 6.168865 4.938849 47 H 6.796292 7.952884 8.107332 7.141800 5.829141 48 H 7.839941 8.942189 8.942971 7.832069 6.550488 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819037 2.426256 1.383715 0.000000 30 C 2.439838 2.785402 2.380334 1.389171 0.000000 31 C 1.392023 2.375724 2.716024 2.388275 1.381737 32 H 5.611103 5.565238 6.393844 7.183370 7.219600 33 H 3.042775 3.466341 3.851894 3.895585 3.512719 34 H 3.200703 3.615461 4.999277 5.878899 5.635988 35 H 2.748395 4.026722 4.977729 5.028608 4.074119 36 H 7.296505 8.323298 9.605082 10.016854 9.187276 37 H 8.320031 9.150103 10.514284 11.136933 10.472979 38 H 10.033036 10.637657 12.021243 12.827341 12.339113 39 H 8.129623 8.196820 9.492670 10.610093 10.565892 40 H 5.882773 6.142692 7.491834 8.486117 8.306144 41 H 2.144378 1.081200 2.145027 3.400278 3.866459 42 H 3.901652 3.398307 2.140401 1.082984 2.165462 43 H 3.404186 3.867988 3.379518 2.166307 1.083304 44 H 2.716102 3.950497 4.873459 4.922876 3.996089 45 H 3.453905 4.477314 5.691406 6.104947 5.400434 46 H 3.319566 3.663797 4.763826 5.475669 5.252294 47 H 4.012874 4.735710 5.661626 5.993387 5.440164 48 H 2.672644 3.195716 3.950246 4.277177 3.896940 31 32 33 34 35 31 C 0.000000 32 H 6.483946 0.000000 33 H 3.058039 4.158282 0.000000 34 H 4.434148 4.814120 4.817069 0.000000 35 H 2.805571 7.113625 4.799778 3.531283 0.000000 36 H 7.828623 8.693485 8.580099 5.281670 5.211910 37 H 9.094959 8.248330 9.230108 5.663465 6.806632 38 H 10.988995 8.918142 10.804223 7.026534 8.930662 39 H 9.408743 7.054775 9.294729 4.979325 8.067566 40 H 7.100164 6.208482 7.413929 2.736045 5.613549 41 H 3.363485 5.185968 4.004678 3.177912 4.516107 42 H 3.384172 7.961034 4.657998 6.930647 6.036851 43 H 2.129966 8.021361 4.066503 6.552398 4.538963 44 H 2.769746 5.161914 2.731035 3.613375 2.597063 45 H 4.082218 4.579216 3.808972 2.518553 3.043962 46 H 4.256908 7.273164 6.134759 2.689278 3.057135 47 H 4.447991 8.510554 6.798322 3.945995 2.525963 48 H 3.098752 7.810739 5.670004 3.788970 2.475725 36 37 38 39 40 36 H 0.000000 37 H 2.316691 0.000000 38 H 4.714114 2.460133 0.000000 39 H 6.282430 4.948540 4.291517 0.000000 40 H 4.739772 4.288342 4.949277 2.474889 0.000000 41 H 8.239570 8.838581 10.122336 7.367851 5.472361 42 H 11.080183 12.219810 13.899469 11.591218 9.509628 43 H 9.681053 11.097964 13.068804 11.517188 9.215158 44 H 6.043358 7.053062 8.983068 8.205633 6.031922 45 H 4.831184 5.465779 7.258967 6.560865 4.499862 46 H 5.805985 6.889744 8.470732 6.395699 4.056883 47 H 5.370620 6.979096 8.883912 7.560735 5.167586 48 H 6.700203 8.116081 9.932194 8.098411 5.710672 41 42 43 44 45 41 H 0.000000 42 H 4.279978 0.000000 43 H 4.949126 2.532342 0.000000 44 H 4.441446 5.919355 4.469375 0.000000 45 H 4.560389 7.160304 6.041315 1.774008 0.000000 46 H 3.499805 6.437029 6.087615 4.752855 4.375532 47 H 4.900864 6.914278 6.022177 4.939783 4.826477 48 H 3.547604 5.178820 4.598602 4.434783 4.737023 46 47 48 46 H 0.000000 47 H 1.776632 0.000000 48 H 1.771027 1.771516 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338052 0.0735403 0.0655826 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1344965410 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0933899962 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000504 -0.000175 0.000306 Rot= 1.000000 0.000009 -0.000004 0.000013 Ang= 0.00 deg. B after Tr= 0.000016 -0.000004 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000217 -0.000000378 -0.000000571 2 9 0.000000104 -0.000000279 -0.000000223 3 9 0.000000018 0.000000342 0.000000485 4 8 -0.000000057 0.000001537 -0.000001465 5 7 -0.000003319 -0.000000371 0.000000001 6 7 0.000000300 0.000000040 0.000000801 7 7 -0.000001179 -0.000000184 0.000001336 8 7 -0.000000140 0.000000040 0.000000430 9 7 0.000003256 -0.000001581 0.000002957 10 6 0.000000311 0.000000903 -0.000001430 11 6 0.000002654 0.000000260 0.000000203 12 6 -0.000000371 -0.000000581 -0.000000820 13 6 0.000000778 0.000000717 0.000000311 14 6 -0.000000830 0.000000712 -0.000000902 15 6 0.000000273 0.000000284 -0.000000518 16 6 0.000000471 -0.000000633 -0.000000578 17 6 -0.000000341 -0.000000647 0.000000894 18 6 0.000000275 0.000000037 -0.000000519 19 6 -0.000005163 0.000002654 -0.000003803 20 6 -0.000000190 -0.000000238 0.000000307 21 6 -0.000000178 -0.000000675 -0.000000200 22 6 0.000000627 -0.000000262 -0.000000214 23 6 0.000000278 -0.000000314 0.000000107 24 6 -0.000000479 -0.000000105 0.000000764 25 6 0.000000380 0.000000187 0.000000978 26 6 -0.000000892 0.000000610 0.000000562 27 6 -0.000000124 -0.000000216 -0.000000078 28 6 0.000000884 0.000000573 -0.000000583 29 6 0.000000449 0.000000235 -0.000000115 30 6 -0.000000032 -0.000000028 -0.000000351 31 6 0.000000747 0.000000057 0.000001127 32 1 -0.000000679 0.000000232 0.000000298 33 1 -0.000000360 0.000000064 0.000000359 34 1 -0.000000012 -0.000000493 0.000000941 35 1 0.000000700 -0.000000636 0.000000274 36 1 -0.000000088 -0.000000204 -0.000000419 37 1 -0.000000133 -0.000000231 -0.000000143 38 1 -0.000000248 0.000000063 -0.000000393 39 1 -0.000000081 0.000000191 0.000000005 40 1 0.000000193 -0.000000028 -0.000000586 41 1 0.000000715 -0.000000268 0.000000524 42 1 0.000000084 -0.000000105 0.000000373 43 1 0.000000225 -0.000000168 -0.000000013 44 1 0.000000105 -0.000000533 0.000000339 45 1 0.000000121 -0.000000077 -0.000000469 46 1 0.000000809 -0.000000012 0.000000006 47 1 0.000000032 -0.000000393 -0.000000124 48 1 0.000000324 -0.000000099 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005163 RMS 0.000000926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004724 RMS 0.000000482 Search for a local minimum. Step number 177 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 DE= 7.19D-11 DEPred=-6.44D-12 R=-1.11D+01 Trust test=-1.11D+01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00221 0.00280 0.00358 0.00406 0.00439 Eigenvalues --- 0.00751 0.00799 0.01168 0.01246 0.01489 Eigenvalues --- 0.01635 0.01653 0.01789 0.01863 0.01878 Eigenvalues --- 0.01945 0.02026 0.02103 0.02129 0.02165 Eigenvalues --- 0.02182 0.02200 0.02237 0.02249 0.02301 Eigenvalues --- 0.02380 0.02419 0.02634 0.02654 0.02797 Eigenvalues --- 0.03210 0.03758 0.03932 0.04335 0.04712 Eigenvalues --- 0.04795 0.05016 0.05265 0.05381 0.05542 Eigenvalues --- 0.05587 0.05733 0.06125 0.06631 0.07056 Eigenvalues --- 0.07645 0.07975 0.08631 0.09225 0.11631 Eigenvalues --- 0.12406 0.13316 0.13531 0.14592 0.14610 Eigenvalues --- 0.14775 0.14932 0.15312 0.15503 0.15631 Eigenvalues --- 0.15790 0.15863 0.16020 0.16100 0.17117 Eigenvalues --- 0.17797 0.18227 0.18821 0.19366 0.19959 Eigenvalues --- 0.20800 0.21496 0.21807 0.22171 0.22303 Eigenvalues --- 0.22486 0.22868 0.23178 0.23315 0.23726 Eigenvalues --- 0.24066 0.24896 0.25289 0.25792 0.26858 Eigenvalues --- 0.27341 0.28269 0.28936 0.29280 0.31362 Eigenvalues --- 0.31740 0.32488 0.32995 0.33360 0.33811 Eigenvalues --- 0.34068 0.34461 0.34816 0.35188 0.35383 Eigenvalues --- 0.35545 0.35580 0.35624 0.35794 0.35890 Eigenvalues --- 0.36086 0.36362 0.36400 0.36802 0.37481 Eigenvalues --- 0.37854 0.37979 0.38828 0.40139 0.40653 Eigenvalues --- 0.41756 0.42155 0.42655 0.43271 0.43670 Eigenvalues --- 0.44401 0.45494 0.46668 0.46986 0.47420 Eigenvalues --- 0.47901 0.48841 0.49490 0.49803 0.49830 Eigenvalues --- 0.51845 0.52083 0.54354 0.55144 0.56442 Eigenvalues --- 0.60984 0.63075 1.24544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.39234657D-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= 2.20893613D-03 Quartic linear search produced a step of -0.74436. Iteration 1 RMS(Cart)= 0.00000973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 -0.00000 0.00000 3.28312 R2 3.25236 0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 -0.00000 -0.00000 0.00000 -0.00000 2.56799 R4 2.53437 -0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 -0.00000 -0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55414 0.00000 0.00000 -0.00000 0.00000 2.55414 R8 2.54570 0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 -0.00000 -0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 0.00000 -0.00000 0.00000 0.00000 2.48936 R11 2.56827 -0.00000 -0.00000 -0.00000 -0.00000 2.56827 R12 2.48546 -0.00000 -0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 -0.00000 -0.00000 -0.00000 -0.00000 2.45421 R14 2.60921 -0.00000 -0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 0.00000 -0.00000 2.04181 R17 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R18 2.93059 -0.00000 -0.00000 -0.00000 -0.00001 2.93059 R19 2.06057 -0.00000 -0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 -0.00000 -0.00000 2.05881 R21 2.95057 0.00000 0.00000 0.00000 0.00000 2.95057 R22 2.87829 -0.00000 -0.00000 -0.00000 -0.00000 2.87829 R23 2.89797 -0.00000 0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 0.00000 0.00000 -0.00000 0.00000 2.84359 R25 2.06386 -0.00000 -0.00000 -0.00000 -0.00000 2.06385 R26 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 0.00000 0.00000 -0.00000 0.00000 2.57710 R30 2.03926 -0.00000 -0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 -0.00000 -0.00000 -0.00000 -0.00000 2.78286 R32 2.71121 -0.00000 -0.00000 -0.00000 -0.00001 2.71120 R33 2.64195 -0.00000 -0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 -0.00000 -0.00000 0.00000 0.00000 2.64076 R35 2.61441 -0.00000 -0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 -0.00000 -0.00000 -0.00000 -0.00000 2.04903 R37 2.64087 -0.00000 -0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 -0.00000 -0.00000 -0.00000 2.63929 R40 2.61617 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 -0.00000 -0.00000 -0.00000 -0.00000 2.04824 R42 2.04644 0.00000 0.00000 0.00000 0.00000 2.04644 R43 2.62958 0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63054 -0.00000 -0.00000 0.00000 -0.00000 2.63054 R45 2.61577 0.00000 0.00000 -0.00000 0.00000 2.61577 R46 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R47 2.61484 -0.00000 -0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 -0.00000 0.00000 0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04715 -0.00000 -0.00000 0.00000 -0.00000 2.04715 A1 1.55983 0.00000 0.00000 -0.00000 0.00000 1.55983 A2 1.87129 0.00000 0.00000 0.00000 0.00000 1.87129 A3 1.91139 -0.00000 -0.00000 0.00000 -0.00000 1.91139 A4 2.10249 0.00000 -0.00000 -0.00000 -0.00000 2.10248 A5 2.26615 0.00000 0.00000 0.00000 0.00000 2.26616 A6 1.78736 0.00000 0.00000 -0.00000 0.00000 1.78736 A7 1.78766 0.00000 -0.00000 0.00000 0.00000 1.78767 A8 1.96260 0.00000 0.00000 -0.00000 0.00000 1.96260 A9 2.00995 0.00000 0.00000 -0.00000 0.00000 2.00995 A10 2.12365 -0.00000 -0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 0.00000 0.00000 0.00000 0.00000 2.14956 A12 1.92835 0.00000 0.00000 -0.00000 0.00000 1.92835 A13 2.14303 -0.00000 -0.00000 -0.00000 -0.00000 2.14303 A14 2.21180 -0.00000 0.00000 0.00000 0.00000 2.21180 A15 1.95291 -0.00000 -0.00000 -0.00000 -0.00000 1.95291 A16 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A17 1.85399 0.00000 -0.00000 0.00000 -0.00000 1.85398 A18 1.92479 0.00000 0.00000 0.00000 0.00000 1.92479 A19 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91806 A20 1.90135 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-0.00055 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D120 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D121 3.13449 0.00000 0.00000 -0.00000 0.00000 3.13450 D122 0.00166 -0.00000 -0.00001 -0.00000 -0.00001 0.00165 D123 -0.00727 0.00000 0.00000 -0.00000 0.00000 -0.00727 D124 -3.14011 -0.00000 -0.00001 -0.00000 -0.00001 -3.14012 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.064092D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003751 7.876418 6.631045 2 9 0 -2.037016 10.798962 2.859971 3 9 0 2.342060 9.517013 -0.057530 4 8 0 1.068428 8.393999 4.422430 5 7 0 1.132557 11.116117 5.112538 6 7 0 2.111693 10.809742 5.992444 7 7 0 2.806423 12.409972 4.556691 8 7 0 -0.505588 7.375495 6.475056 9 7 0 3.789905 4.382688 12.017857 10 6 0 3.088137 11.611667 5.619899 11 6 0 1.571720 12.064850 4.262954 12 6 0 -0.112502 10.386951 5.120447 13 6 0 -0.073887 9.166364 4.164595 14 6 0 -1.363310 8.304991 4.347127 15 6 0 -1.347246 7.085094 3.417963 16 6 0 -1.492533 7.846431 5.774480 17 6 0 -2.215695 7.206380 8.006587 18 6 0 -0.890202 7.013079 7.750655 19 6 0 3.003254 4.831884 11.298731 20 6 0 0.112397 6.461232 8.677414 21 6 0 -0.129354 6.399440 10.053025 22 6 0 0.812280 5.864687 10.914068 23 6 0 2.024249 5.386542 10.408626 24 6 0 2.280187 5.453595 9.037262 25 6 0 1.330352 5.987011 8.182928 26 6 0 0.038766 9.658094 2.727439 27 6 0 1.154997 9.346330 1.957283 28 6 0 1.257122 9.832097 0.665141 29 6 0 0.283177 10.631356 0.093054 30 6 0 -0.835651 10.950747 0.852007 31 6 0 -0.934582 10.461744 2.140529 32 1 0 4.037375 11.627538 6.135775 33 1 0 0.962391 12.462210 3.463868 34 1 0 0.964556 8.014188 5.312972 35 1 0 -2.224909 8.931459 4.106365 36 1 0 -2.763574 6.975291 8.907116 37 1 0 -1.054958 6.790337 10.460657 38 1 0 0.620333 5.822152 11.979955 39 1 0 3.222322 5.085673 8.647633 40 1 0 1.524182 6.036206 7.118621 41 1 0 1.941969 8.734621 2.376187 42 1 0 0.407211 10.991292 -0.920808 43 1 0 -1.632907 11.572147 0.462405 44 1 0 -0.928002 11.056601 4.845641 45 1 0 -0.261634 10.050330 6.145823 46 1 0 -0.449637 6.493824 3.603957 47 1 0 -2.225865 6.459152 3.588466 48 1 0 -1.344599 7.399017 2.372615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867940 0.000000 3 F 8.718160 5.415858 0.000000 4 O 4.661385 4.227163 4.790965 0.000000 5 N 5.469055 3.901390 5.545236 2.808966 0.000000 6 N 5.931271 5.198489 6.190832 3.064173 1.351594 7 N 7.655990 5.378951 5.465884 4.377978 2.187431 8 N 2.552661 5.209053 7.441094 2.779954 4.304908 9 N 9.347602 12.609063 13.201232 9.010414 10.004199 10 C 7.217036 5.877490 6.097328 3.983283 2.080211 11 C 6.639711 4.073550 5.074592 3.708623 1.347127 12 C 4.116310 2.997208 5.795957 2.419438 1.442886 13 C 4.041218 2.867280 4.877099 1.402822 2.481057 14 C 2.844469 2.980840 5.882158 2.434532 3.836358 15 C 3.700554 3.818370 5.621767 2.925349 5.026943 16 C 1.737350 4.184288 7.176859 2.947268 4.245010 17 C 1.721075 6.279031 9.546840 5.004206 5.905282 18 C 2.542827 6.290221 8.813908 4.101250 5.280732 19 C 8.193936 11.498826 12.302532 7.982213 9.014437 20 C 3.987575 7.568257 9.518847 4.770165 5.951220 21 C 4.706758 8.644940 10.865104 6.092334 6.946069 22 C 6.078934 9.865801 11.664291 6.971684 7.831847 23 C 6.763903 10.137572 11.256209 6.767048 7.853133 24 C 6.291260 9.239595 9.961448 5.604552 6.984602 25 C 4.976208 7.926406 9.021620 4.472532 5.981149 26 C 5.260173 2.372344 3.616784 2.351836 3.001818 27 C 6.426499 3.621316 2.344723 2.644122 3.617774 28 C 7.587604 4.074733 1.341128 4.027525 4.630720 29 C 7.819138 3.614861 2.345941 4.936182 5.113870 30 C 6.895610 2.344832 3.602874 4.786480 4.696096 31 C 5.579436 1.358923 4.057138 3.673512 3.678873 32 H 7.993351 6.950947 6.759100 4.712321 3.121944 33 H 6.840379 3.482460 4.793529 4.180960 2.135190 34 H 4.183750 4.773009 5.744414 0.973709 3.112934 35 H 2.844946 2.253080 6.207907 3.351840 4.130097 36 H 2.459718 7.191405 10.625099 6.067073 6.835576 37 H 4.432075 8.648927 11.384496 6.598536 7.218030 38 H 6.779737 10.724004 12.708950 7.995709 8.686188 39 H 7.114694 9.685005 9.807727 5.782440 7.295907 40 H 4.911852 7.314511 8.017611 3.610587 5.475695 41 H 6.580311 4.508645 2.587507 2.250825 3.716758 42 H 8.852547 4.506165 2.581160 5.977736 6.078073 43 H 7.320503 2.551361 4.504916 5.751490 5.429503 44 H 4.196423 2.288924 6.091366 3.354741 2.078625 45 H 3.532781 3.809101 6.748722 2.735431 2.036504 46 H 4.195037 4.648387 5.508152 2.566142 5.113194 47 H 3.445438 4.404580 6.596192 3.910434 5.940465 48 H 4.595099 3.503795 4.897241 3.318800 5.240259 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344781 6.324200 0.000000 9 N 8.968223 11.003342 7.624356 0.000000 10 C 1.317315 1.359067 5.620615 9.679075 0.000000 11 C 2.204088 1.315250 5.585576 11.138872 2.084753 12 C 2.426144 3.595909 3.325410 9.942547 3.463160 13 C 3.289146 4.355562 2.954963 9.974275 4.253918 14 C 4.588736 5.855038 2.475426 10.038934 5.689415 15 C 5.697824 6.848649 3.184106 10.375524 6.709024 16 C 4.671099 6.386700 1.298710 8.881522 5.931563 17 C 5.980574 8.012541 2.301880 7.754402 7.296127 18 C 5.149498 7.279622 1.380734 6.857943 6.443160 19 C 8.042782 10.145012 6.484579 1.156607 8.844309 20 C 5.487785 7.721764 2.463364 5.385441 6.688080 21 C 6.400107 8.657653 3.727747 4.825810 7.561228 22 C 7.096789 9.339893 4.870744 3.504416 8.138521 23 C 6.994384 9.175266 5.082222 2.591310 7.925652 24 C 6.163409 8.291177 4.244896 3.508567 7.088935 25 C 5.354199 7.522155 2.866250 4.830107 6.426172 26 C 4.035291 4.310327 4.421675 11.323110 4.634807 27 C 4.397655 4.343965 5.201154 11.523699 4.720545 28 C 5.483269 4.918327 6.549592 12.845046 5.573968 29 C 6.178843 5.427182 7.207825 13.912007 6.274937 30 C 5.927125 5.396177 6.671584 13.755412 6.210130 31 C 4.923225 4.860921 5.338267 12.523471 5.441563 32 H 2.097042 2.149640 6.231653 9.335308 1.080478 33 H 3.231910 2.144166 6.090721 12.101415 3.144947 34 H 3.097212 4.825697 1.979821 8.131782 4.188753 35 H 5.088355 6.133282 3.314783 10.929822 6.140258 36 H 6.853215 8.915538 3.342690 7.703661 8.157469 37 H 6.793248 9.019277 4.065616 5.629773 7.990206 38 H 7.934135 10.162835 5.829622 3.481333 8.947562 39 H 6.406909 8.399650 4.884740 3.489233 7.195400 40 H 4.939644 6.988027 2.515519 5.645364 5.981462 41 H 4.172798 4.360056 4.963717 10.738528 4.484726 42 H 7.122588 6.145882 8.282873 14.917282 7.095990 43 H 6.721951 6.096949 7.418538 14.650041 6.992107 44 H 3.258196 3.982592 4.047711 10.873842 4.127584 45 H 2.496581 4.184044 2.706040 9.111417 3.733007 46 H 5.558096 6.819856 3.003945 9.655275 6.540045 47 H 6.597056 7.853257 3.483021 10.561999 7.675530 48 H 6.056580 6.863734 4.187424 11.335435 6.923902 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334505 1.550799 0.000000 14 C 4.770538 2.548942 1.561376 0.000000 15 C 5.833724 3.914754 2.551584 1.533542 0.000000 16 C 5.428574 2.964201 2.519228 1.504764 2.480708 17 C 7.208608 4.782181 4.815577 3.914736 4.671658 18 C 6.614039 4.348083 4.261787 3.671086 4.357326 19 C 10.191528 8.873438 8.896764 8.913706 9.279563 20 C 7.281320 5.302251 5.264786 4.932398 5.493776 21 C 8.277405 6.342780 6.506347 6.140932 6.780665 22 C 9.124477 7.407573 7.565827 7.335734 7.895855 23 C 9.087016 7.585159 7.594548 7.532243 7.944899 24 C 8.185636 6.738279 6.562712 6.588087 6.884517 25 C 7.236338 5.551585 5.312925 5.228979 5.574963 26 C 3.240406 2.506112 1.523124 2.533790 3.003028 27 C 3.588890 3.563011 2.532739 3.624584 3.675322 28 C 4.245989 4.693984 3.802757 4.770297 4.680468 29 C 4.593835 5.048859 4.341791 5.120550 5.127307 30 C 4.321021 4.365820 3.838951 4.415236 4.667882 31 C 3.654612 3.092138 2.552577 3.115199 3.633716 32 H 3.127004 4.448756 5.181255 6.588322 7.550790 33 H 1.080609 2.864672 3.525265 4.844740 5.852342 34 H 4.228362 2.612877 1.929933 2.537003 3.130288 35 H 4.925145 2.758457 2.164594 1.092145 2.157140 36 H 8.140431 5.745126 5.875944 4.952004 5.669994 37 H 8.551692 6.507050 6.800617 6.305910 7.054916 38 H 9.971385 8.272079 8.529100 8.267974 8.875477 39 H 8.405879 7.187881 6.900337 7.063029 7.226899 40 H 6.670955 5.059685 4.591076 4.600671 4.800013 41 H 3.845439 3.805524 2.729191 3.872217 3.824287 42 H 5.420332 6.093610 5.424310 6.172689 6.096018 43 H 4.995655 5.041198 4.682366 5.083115 5.380574 44 H 2.757663 1.090408 2.183194 2.830083 4.241096 45 H 3.311295 1.089473 2.177593 2.737738 4.172816 46 H 5.962927 4.191640 2.756442 2.160423 1.090824 47 H 6.804443 4.716023 3.505985 2.174095 1.092176 48 H 5.817929 4.242215 2.819471 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734141 6.611646 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228845 0.000000 21 C 4.717837 3.031811 2.501270 3.717828 1.398058 22 C 5.971167 4.407064 3.771529 2.452553 2.418330 23 C 6.316179 5.201800 4.266668 1.434706 2.794143 24 C 5.532163 4.934318 3.760148 2.454301 2.417465 25 C 4.150511 3.753985 2.484056 3.720369 1.397432 26 C 3.861536 6.242027 5.752545 10.273633 6.754816 27 C 4.881609 7.248105 6.571914 10.538450 7.387217 28 C 6.132603 8.535320 7.922271 11.879577 8.767534 29 C 6.571725 8.977686 8.550299 12.907358 9.545174 30 C 5.856535 8.192241 7.943522 12.700854 9.071468 31 C 4.511848 6.830028 6.585497 11.448779 7.735058 32 H 6.708740 7.883366 6.941332 8.596885 6.968221 33 H 5.715855 7.639390 7.176466 11.125290 7.994704 34 H 2.505678 4.245246 3.222522 7.079030 3.802278 35 H 2.120440 4.264706 4.329257 9.791339 5.697324 36 H 3.491108 1.079132 2.201897 6.600781 2.930567 37 H 4.823594 2.746426 2.724127 4.583338 2.156613 38 H 6.860745 5.074130 4.646182 2.668896 3.401941 39 H 6.173058 5.871998 4.629505 2.672213 3.400688 40 H 3.766192 4.018018 2.680112 4.594711 2.145605 41 H 4.912544 7.164014 6.314254 9.796401 6.944141 42 H 7.637150 10.045077 9.628277 13.928204 10.617637 43 H 6.489901 8.735803 8.628749 13.577596 9.831272 44 H 3.389193 5.145283 4.979016 9.790007 6.073082 45 H 2.551505 3.920312 3.492202 8.027710 4.408001 46 H 2.761947 4.796859 4.202241 8.596165 5.104597 47 H 2.690907 4.480876 4.406206 9.457265 5.600434 48 H 3.434349 5.704171 5.410984 10.255221 6.538561 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396653 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019432 9.055890 9.010490 7.906683 6.701299 27 C 8.710611 9.615783 9.373405 8.157545 7.076329 28 C 10.091472 10.999033 10.737176 9.503176 8.444358 29 C 10.829604 11.836192 11.702583 10.525974 9.386831 30 C 10.289411 11.394241 11.422275 10.340479 9.114420 31 C 8.930750 10.057805 10.142672 9.109403 7.852627 32 H 7.748515 8.151304 7.826874 7.044424 6.582884 33 H 9.020315 9.952654 9.971073 9.050966 8.020794 34 H 5.125637 6.001318 5.830366 4.707213 3.532691 35 H 6.794500 8.060671 8.386911 7.530283 6.158573 36 H 2.929817 4.248296 5.263259 5.269916 4.273332 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146707 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398807 2.151046 1.083879 2.146604 40 H 3.387749 3.865442 3.390614 2.142933 1.082932 41 H 8.287176 9.077892 8.702671 7.432997 6.453037 42 H 11.907897 12.903892 12.743002 11.547176 10.429431 43 H 10.999889 12.156944 12.270445 11.237311 9.979035 44 H 7.031631 8.173760 8.474205 7.697781 6.475986 45 H 5.349086 6.434986 6.719202 5.995936 4.816096 46 H 6.457706 7.444862 7.324596 6.168859 4.938846 47 H 6.796282 7.952871 8.107314 7.141780 5.829123 48 H 7.839941 8.942187 8.942968 7.832066 6.550486 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611091 5.565232 6.393845 7.183374 7.219601 33 H 3.042775 3.466353 3.851914 3.895606 3.512733 34 H 3.200702 3.615455 4.999272 5.878894 5.635985 35 H 2.748392 4.026715 4.977722 5.028600 4.074114 36 H 7.296502 8.323293 9.605076 10.016846 9.187269 37 H 8.320031 9.150102 10.514283 11.136931 10.472977 38 H 10.033031 10.637653 12.021239 12.827336 12.339108 39 H 8.129621 8.196817 9.492667 10.610090 10.565889 40 H 5.882772 6.142689 7.491830 8.486112 8.306140 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716108 3.950510 4.873475 4.922893 3.996104 45 H 3.453902 4.477313 5.691408 6.104951 5.400438 46 H 3.319552 3.663765 4.763794 5.475640 5.252275 47 H 4.012873 4.735692 5.661606 5.993371 5.440159 48 H 2.672644 3.195701 3.950227 4.277156 3.896929 31 32 33 34 35 31 C 0.000000 32 H 6.483936 0.000000 33 H 3.058038 4.158280 0.000000 34 H 4.434146 4.814096 4.817062 0.000000 35 H 2.805571 7.113618 4.799780 3.531285 0.000000 36 H 7.828618 8.693483 8.580096 5.281679 5.211906 37 H 9.094957 8.248331 9.230108 5.663471 6.806630 38 H 10.988989 8.918135 10.804218 7.026534 8.930656 39 H 9.408740 7.054766 9.294730 4.979324 8.067559 40 H 7.100162 6.208471 7.413930 2.736049 5.613542 41 H 3.363486 5.185962 4.004691 3.177903 4.516098 42 H 3.384171 7.961046 4.658026 6.930641 6.036840 43 H 2.129966 8.021365 4.066518 6.552396 4.538959 44 H 2.769753 5.161917 2.731047 3.613371 2.597061 45 H 4.082218 4.579211 3.808974 2.518543 3.043963 46 H 4.256898 7.273129 6.134744 2.689272 3.057134 47 H 4.447997 8.510533 6.798324 3.945991 2.525970 48 H 3.098753 7.810724 5.670005 3.788975 2.475725 36 37 38 39 40 36 H 0.000000 37 H 2.316693 0.000000 38 H 4.714116 2.460132 0.000000 39 H 6.282430 4.948540 4.291517 0.000000 40 H 4.739773 4.288342 4.949276 2.474887 0.000000 41 H 8.239564 8.838578 10.122330 7.367846 5.472355 42 H 11.080173 12.219807 13.899464 11.591214 9.509622 43 H 9.681046 11.097963 13.068799 11.517185 9.215154 44 H 6.043343 7.053051 8.983053 8.205626 6.031916 45 H 4.831180 5.465776 7.258957 6.560855 4.499852 46 H 5.805998 6.889751 8.470734 6.395689 4.056876 47 H 5.370621 6.979091 8.883901 7.560711 5.167565 48 H 6.700205 8.116083 9.932193 8.098406 5.710668 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441456 5.919375 4.469390 0.000000 45 H 4.560386 7.160310 6.041321 1.774007 0.000000 46 H 3.499767 6.436995 6.087598 4.752847 4.375519 47 H 4.900839 6.914256 6.022174 4.939785 4.826473 48 H 3.547588 5.178794 4.598590 4.434787 4.737022 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338053 0.0735403 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1356264953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0945199221 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000511 -0.000174 0.000305 Rot= 1.000000 0.000009 -0.000004 0.000013 Ang= 0.00 deg. B after Tr= -0.000007 0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000337 -0.000000304 2 9 0.000000041 -0.000000158 -0.000000095 3 9 0.000000335 0.000000289 0.000000139 4 8 0.000000144 -0.000000022 0.000000254 5 7 -0.000000203 0.000000312 0.000000509 6 7 -0.000000338 0.000000168 0.000000107 7 7 -0.000000190 0.000000399 0.000000257 8 7 0.000000079 0.000000045 -0.000000014 9 7 -0.000000445 0.000000179 -0.000000012 10 6 -0.000000204 0.000000031 0.000000259 11 6 -0.000000214 0.000000021 0.000000135 12 6 -0.000000164 -0.000000137 0.000000005 13 6 -0.000000074 0.000000019 -0.000000009 14 6 0.000000247 -0.000000129 -0.000000146 15 6 0.000000366 -0.000000087 -0.000000135 16 6 -0.000000198 -0.000000198 -0.000000251 17 6 -0.000000108 -0.000000354 -0.000000275 18 6 0.000000031 -0.000000242 -0.000000078 19 6 0.000000375 -0.000000095 0.000000435 20 6 -0.000000066 -0.000000069 -0.000000132 21 6 -0.000000189 -0.000000200 -0.000000152 22 6 -0.000000270 -0.000000027 -0.000000025 23 6 -0.000000248 0.000000032 0.000000075 24 6 -0.000000045 0.000000055 -0.000000073 25 6 -0.000000057 0.000000060 -0.000000057 26 6 0.000000221 -0.000000070 -0.000000010 27 6 0.000000158 0.000000116 0.000000114 28 6 0.000000284 0.000000271 0.000000195 29 6 0.000000234 0.000000172 0.000000058 30 6 0.000000192 0.000000011 -0.000000022 31 6 0.000000102 0.000000071 0.000000008 32 1 -0.000000337 0.000000331 0.000000404 33 1 -0.000000211 0.000000161 0.000000142 34 1 0.000000045 0.000000083 -0.000000174 35 1 -0.000000015 -0.000000133 -0.000000320 36 1 -0.000000164 -0.000000386 -0.000000223 37 1 -0.000000272 -0.000000253 -0.000000147 38 1 -0.000000258 -0.000000137 -0.000000024 39 1 0.000000068 0.000000120 0.000000134 40 1 0.000000044 0.000000003 0.000000062 41 1 0.000000179 0.000000259 0.000000124 42 1 0.000000294 0.000000207 0.000000041 43 1 0.000000124 -0.000000006 -0.000000089 44 1 -0.000000199 -0.000000095 -0.000000036 45 1 -0.000000109 -0.000000047 -0.000000069 46 1 0.000000275 0.000000017 -0.000000168 47 1 0.000000341 -0.000000190 -0.000000223 48 1 0.000000314 -0.000000063 -0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000509 RMS 0.000000196 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 0.000000060 Search for a local minimum. Step number 178 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 DE= -6.18D-11 DEPred=-1.06D-10 R= 5.81D-01 Trust test= 5.81D-01 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00126 0.00196 0.00243 0.00274 0.00361 Eigenvalues --- 0.00755 0.00822 0.00960 0.01015 0.01393 Eigenvalues --- 0.01517 0.01708 0.01782 0.01810 0.01905 Eigenvalues --- 0.01922 0.02041 0.02061 0.02142 0.02146 Eigenvalues --- 0.02189 0.02199 0.02220 0.02245 0.02278 Eigenvalues --- 0.02346 0.02454 0.02581 0.02678 0.02780 Eigenvalues --- 0.03076 0.03634 0.03958 0.04051 0.04408 Eigenvalues --- 0.04738 0.04800 0.04953 0.05105 0.05505 Eigenvalues --- 0.05512 0.05817 0.05948 0.06332 0.07134 Eigenvalues --- 0.07837 0.07972 0.08681 0.09257 0.10744 Eigenvalues --- 0.11828 0.13260 0.13548 0.13880 0.14645 Eigenvalues --- 0.14789 0.14861 0.15066 0.15393 0.15689 Eigenvalues --- 0.15706 0.15839 0.15941 0.16024 0.17098 Eigenvalues --- 0.17891 0.18297 0.18774 0.19492 0.20465 Eigenvalues --- 0.20590 0.21117 0.21793 0.22097 0.22183 Eigenvalues --- 0.22412 0.22786 0.23150 0.23306 0.23476 Eigenvalues --- 0.24027 0.24906 0.25312 0.25447 0.26880 Eigenvalues --- 0.27012 0.27616 0.28713 0.29830 0.31010 Eigenvalues --- 0.31764 0.32178 0.32561 0.32937 0.33486 Eigenvalues --- 0.34072 0.34292 0.34645 0.35025 0.35380 Eigenvalues --- 0.35461 0.35508 0.35624 0.35711 0.35821 Eigenvalues --- 0.35940 0.36151 0.36561 0.36609 0.37173 Eigenvalues --- 0.37685 0.37989 0.38307 0.40139 0.40608 Eigenvalues --- 0.41493 0.42119 0.42388 0.43326 0.43755 Eigenvalues --- 0.44917 0.45421 0.46318 0.46547 0.46735 Eigenvalues --- 0.47444 0.49053 0.49269 0.49788 0.50838 Eigenvalues --- 0.52299 0.53457 0.54822 0.55913 0.56868 Eigenvalues --- 0.61311 0.64299 1.25288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-4.74112403D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25869637D-03 Quartic linear search produced a step of -0.12446. Iteration 1 RMS(Cart)= 0.00002390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 -0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 0.00000 -0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 -0.00000 0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 0.00000 0.00000 0.00000 0.00000 2.65095 R6 1.84004 -0.00000 -0.00000 0.00000 0.00000 1.84004 R7 2.55414 -0.00000 -0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 0.00000 -0.00000 0.00000 0.00000 2.54570 R9 2.72666 0.00000 0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 0.00000 -0.00000 0.00000 0.00000 2.48936 R11 2.56827 0.00000 0.00000 -0.00000 -0.00000 2.56826 R12 2.48546 0.00000 0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 -0.00000 -0.00000 0.00000 0.00000 2.18567 R16 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R18 2.93059 0.00000 0.00000 -0.00000 -0.00000 2.93058 R19 2.06057 0.00000 0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R21 2.95057 -0.00000 -0.00000 0.00000 0.00000 2.95057 R22 2.87829 -0.00000 0.00000 -0.00000 -0.00000 2.87829 R23 2.89797 -0.00000 0.00000 0.00000 0.00000 2.89798 R24 2.84359 0.00000 -0.00000 0.00000 0.00000 2.84359 R25 2.06385 0.00000 0.00000 0.00000 0.00000 2.06386 R26 2.06136 -0.00000 -0.00000 0.00000 -0.00000 2.06136 R27 2.06391 0.00000 -0.00000 0.00000 0.00000 2.06391 R28 2.06258 0.00000 0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 0.00000 -0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78286 -0.00000 0.00000 -0.00000 -0.00000 2.78286 R32 2.71120 0.00000 0.00000 0.00000 0.00000 2.71120 R33 2.64195 0.00000 0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64086 0.00000 0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 0.00000 0.00000 -0.00000 0.00000 2.63929 R40 2.61616 0.00000 0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 0.00000 0.00000 -0.00000 -0.00000 2.04824 R42 2.04644 -0.00000 -0.00000 0.00000 -0.00000 2.04644 R43 2.62958 -0.00000 -0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 -0.00000 0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 0.00000 -0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 -0.00000 -0.00000 0.00000 0.00000 2.04317 R47 2.61484 0.00000 -0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 -0.00000 -0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 0.00000 -0.00000 0.00000 0.00000 2.61111 R51 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 0.00000 -0.00000 0.00000 0.00000 1.55984 A2 1.87129 -0.00000 -0.00000 -0.00000 -0.00000 1.87129 A3 1.91139 0.00000 0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 0.00000 0.00000 0.00000 0.00000 2.10249 A5 2.26616 -0.00000 -0.00000 -0.00000 -0.00000 2.26615 A6 1.78736 0.00000 -0.00000 0.00000 0.00000 1.78736 A7 1.78767 -0.00000 -0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 0.00000 -0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 0.00000 -0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 -0.00000 0.00000 0.00000 0.00000 2.12365 A11 2.14956 -0.00000 -0.00000 0.00000 0.00000 2.14956 A12 1.92835 0.00000 -0.00000 0.00000 0.00000 1.92835 A13 2.14303 0.00000 0.00000 -0.00000 -0.00000 2.14303 A14 2.21180 -0.00000 -0.00000 0.00000 0.00000 2.21180 A15 1.95291 0.00000 0.00000 -0.00000 -0.00000 1.95291 A16 1.91093 -0.00000 -0.00000 -0.00000 -0.00000 1.91093 A17 1.85398 -0.00000 0.00000 0.00000 0.00000 1.85398 A18 1.92479 -0.00000 -0.00000 -0.00000 -0.00000 1.92479 A19 1.91806 -0.00000 0.00000 0.00000 0.00000 1.91806 A20 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A21 1.91807 0.00000 0.00000 -0.00000 0.00000 1.91807 A22 1.92542 -0.00000 -0.00000 0.00000 0.00000 1.92542 A23 1.86601 0.00000 0.00000 -0.00000 -0.00000 1.86601 A24 1.91940 0.00000 -0.00000 -0.00000 -0.00000 1.91940 A25 1.90637 -0.00000 -0.00000 -0.00000 -0.00000 1.90637 A26 1.92782 0.00000 0.00000 0.00000 0.00000 1.92783 A27 1.93838 -0.00000 0.00000 0.00000 0.00000 1.93838 A28 1.92829 -0.00000 -0.00000 0.00000 0.00000 1.92829 A29 1.88523 0.00000 -0.00000 -0.00000 -0.00000 1.88523 A30 1.91050 0.00000 0.00000 -0.00000 -0.00000 1.91050 A31 1.90815 -0.00000 -0.00000 -0.00000 -0.00000 1.90815 A32 1.89248 -0.00000 0.00000 0.00000 0.00000 1.89248 A33 1.91398 0.00000 0.00000 -0.00000 0.00000 1.91399 A34 1.93145 -0.00000 -0.00000 -0.00000 -0.00000 1.93145 A35 1.93000 0.00000 -0.00000 -0.00000 -0.00000 1.93000 A36 1.90149 -0.00000 -0.00000 0.00000 0.00000 1.90150 A37 1.89358 -0.00000 -0.00000 -0.00000 -0.00000 1.89358 A38 1.89263 0.00000 -0.00000 0.00000 0.00000 1.89263 A39 1.98376 -0.00000 0.00000 0.00000 0.00000 1.98376 A40 2.13780 0.00000 0.00000 0.00000 0.00000 2.13780 A41 2.16148 0.00000 -0.00000 -0.00000 -0.00000 2.16148 A42 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A43 2.11514 0.00000 -0.00000 0.00000 0.00000 2.11514 A44 2.23918 -0.00000 -0.00000 -0.00000 -0.00000 2.23918 A45 1.98988 -0.00000 -0.00000 0.00000 0.00000 1.98988 A46 2.08302 0.00000 0.00000 -0.00000 -0.00000 2.08302 A47 2.21023 -0.00000 0.00000 -0.00000 0.00000 2.21023 A48 2.11537 -0.00000 -0.00000 -0.00000 -0.00000 2.11537 A49 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A50 2.07588 0.00000 -0.00000 0.00000 0.00000 2.07588 A51 2.10804 0.00000 0.00000 -0.00000 -0.00000 2.10804 A52 2.09622 -0.00000 -0.00000 -0.00000 -0.00000 2.09622 A53 2.07874 -0.00000 -0.00000 0.00000 0.00000 2.07874 A54 2.09142 0.00000 -0.00000 -0.00000 -0.00000 2.09142 A55 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A56 2.08960 -0.00000 -0.00000 -0.00000 -0.00000 2.08959 A57 2.09402 0.00000 0.00000 -0.00000 -0.00000 2.09402 A58 2.09750 0.00000 0.00000 -0.00000 -0.00000 2.09750 A59 2.09166 -0.00000 -0.00000 0.00000 0.00000 2.09166 A60 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A61 2.08973 -0.00000 -0.00000 -0.00000 -0.00000 2.08973 A62 2.10055 0.00000 0.00000 0.00000 0.00000 2.10055 A63 2.10640 -0.00000 0.00000 -0.00000 -0.00000 2.10640 A64 2.08099 -0.00000 -0.00000 0.00000 0.00000 2.08100 A65 2.09578 0.00000 0.00000 0.00000 0.00000 2.09578 A66 2.10508 0.00000 0.00000 -0.00000 0.00000 2.10508 A67 2.13234 -0.00000 -0.00000 0.00000 0.00000 2.13234 A68 2.04530 0.00000 -0.00000 -0.00000 -0.00000 2.04530 A69 2.09118 -0.00000 0.00000 -0.00000 -0.00000 2.09118 A70 2.09001 -0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10194 0.00000 -0.00000 -0.00000 -0.00000 2.10194 A72 2.07174 0.00000 -0.00000 -0.00000 -0.00000 2.07174 A73 2.07411 -0.00000 -0.00000 -0.00000 -0.00000 2.07411 A74 2.13734 0.00000 0.00000 0.00000 0.00000 2.13734 A75 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 A76 2.09257 0.00000 -0.00000 -0.00000 -0.00000 2.09257 A77 2.12621 0.00000 0.00000 0.00000 0.00000 2.12621 A78 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A79 2.12719 -0.00000 0.00000 0.00000 0.00000 2.12719 A80 2.07795 0.00000 0.00000 -0.00000 -0.00000 2.07795 A81 2.07980 -0.00000 -0.00000 0.00000 0.00000 2.07980 A82 2.05327 0.00000 -0.00000 -0.00000 -0.00000 2.05326 A83 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A84 3.13950 -0.00000 -0.00000 0.00001 0.00000 3.13951 A85 3.14453 0.00000 0.00000 0.00001 0.00001 3.14454 D1 -0.00088 0.00000 -0.00000 0.00000 0.00000 -0.00088 D2 3.12333 0.00000 -0.00000 0.00000 0.00000 3.12333 D3 0.00786 -0.00000 0.00000 -0.00000 -0.00000 0.00785 D4 -3.11158 -0.00000 0.00000 0.00000 0.00000 -3.11157 D5 1.15827 0.00000 0.00000 0.00000 0.00000 1.15827 D6 -0.96102 0.00000 0.00000 0.00000 0.00000 -0.96101 D7 -3.05788 0.00000 -0.00000 0.00000 0.00000 -3.05788 D8 0.00897 -0.00000 -0.00000 -0.00000 -0.00000 0.00897 D9 3.07336 -0.00000 0.00000 0.00001 0.00001 3.07336 D10 -0.01111 -0.00000 0.00000 0.00000 0.00000 -0.01111 D11 3.13155 0.00000 -0.00000 0.00000 -0.00000 3.13155 D12 -3.06601 0.00000 -0.00000 -0.00001 -0.00001 -3.06602 D13 0.07665 0.00000 -0.00000 -0.00001 -0.00001 0.07664 D14 -1.59051 0.00000 -0.00000 0.00000 0.00000 -1.59050 D15 2.55321 0.00000 0.00000 0.00001 0.00001 2.55322 D16 0.50266 0.00000 0.00000 0.00001 0.00001 0.50267 D17 1.45626 -0.00000 0.00000 0.00001 0.00001 1.45628 D18 -0.68321 -0.00000 0.00000 0.00002 0.00002 -0.68319 D19 -2.73376 -0.00000 0.00000 0.00002 0.00002 -2.73374 D20 -0.00429 0.00000 -0.00000 0.00000 0.00000 -0.00429 D21 3.13073 -0.00000 0.00000 -0.00000 -0.00000 3.13073 D22 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D23 -3.13699 0.00000 0.00000 0.00001 0.00001 -3.13699 D24 0.00781 0.00000 -0.00000 0.00000 -0.00000 0.00781 D25 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D26 -0.00636 -0.00000 -0.00000 0.00000 0.00000 -0.00636 D27 -3.13030 -0.00000 0.00000 0.00000 0.00000 -3.13029 D28 0.01278 0.00000 0.00000 -0.00000 -0.00000 0.01277 D29 -3.13988 0.00000 0.00000 -0.00000 -0.00000 -3.13989 D30 0.88829 0.00000 0.00000 0.00001 0.00001 0.88830 D31 3.01117 0.00000 -0.00000 0.00001 0.00001 3.01118 D32 -1.15368 0.00000 -0.00000 0.00001 0.00001 -1.15367 D33 3.01984 0.00000 -0.00000 0.00001 0.00001 3.01985 D34 -1.14046 0.00000 -0.00000 0.00001 0.00001 -1.14045 D35 0.97787 0.00000 -0.00000 0.00001 0.00001 0.97788 D36 -1.16693 0.00000 -0.00000 0.00001 0.00001 -1.16692 D37 0.95595 0.00000 -0.00000 0.00001 0.00001 0.95596 D38 3.07428 0.00000 -0.00000 0.00001 0.00001 3.07430 D39 -1.01743 0.00000 -0.00000 0.00000 0.00000 -1.01743 D40 1.10609 0.00000 -0.00000 0.00000 -0.00000 1.10609 D41 -3.10976 0.00000 0.00000 0.00000 0.00000 -3.10976 D42 -3.13593 0.00000 -0.00000 0.00000 0.00000 -3.13592 D43 -1.01241 0.00000 -0.00000 -0.00000 -0.00000 -1.01241 D44 1.05493 0.00000 0.00000 0.00000 0.00000 1.05493 D45 1.04181 0.00000 -0.00000 0.00000 0.00000 1.04181 D46 -3.11786 0.00000 0.00000 -0.00000 -0.00000 -3.11786 D47 -1.05052 0.00000 0.00000 0.00000 0.00000 -1.05052 D48 -0.03146 0.00000 -0.00000 -0.00001 -0.00001 -0.03147 D49 -3.13955 0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D50 2.04318 0.00000 -0.00000 -0.00001 -0.00001 2.04317 D51 -1.06490 0.00000 -0.00000 -0.00000 -0.00000 -1.06491 D52 -2.12679 0.00000 -0.00000 -0.00001 -0.00001 -2.12679 D53 1.04831 0.00000 -0.00000 -0.00000 -0.00000 1.04831 D54 0.99091 -0.00000 0.00000 0.00002 0.00002 0.99093 D55 3.08910 -0.00000 0.00000 0.00002 0.00002 3.08913 D56 -1.09655 -0.00000 0.00000 0.00002 0.00002 -1.09653 D57 -1.14297 0.00000 0.00000 0.00002 0.00002 -1.14295 D58 0.95522 0.00000 0.00000 0.00002 0.00002 0.95525 D59 3.05275 0.00000 0.00000 0.00002 0.00002 3.05278 D60 3.06954 -0.00000 0.00000 0.00002 0.00002 3.06957 D61 -1.11545 -0.00000 0.00000 0.00002 0.00002 -1.11543 D62 0.98208 -0.00000 0.00000 0.00002 0.00002 0.98210 D63 2.39221 -0.00000 0.00000 0.00001 0.00001 2.39222 D64 -0.76855 0.00000 -0.00000 0.00001 0.00001 -0.76854 D65 -1.75107 -0.00000 0.00000 0.00001 0.00001 -1.75106 D66 1.37135 0.00000 0.00000 0.00001 0.00001 1.37136 D67 0.32931 -0.00000 0.00000 0.00001 0.00001 0.32931 D68 -2.83146 0.00000 -0.00000 0.00001 0.00001 -2.83145 D69 -0.01316 -0.00000 -0.00000 0.00001 0.00001 -0.01315 D70 3.14046 -0.00000 -0.00000 0.00000 0.00000 3.14046 D71 3.10428 0.00000 -0.00000 0.00000 0.00000 3.10428 D72 -0.02529 -0.00000 -0.00000 -0.00000 -0.00000 -0.02529 D73 2.85370 -0.00000 -0.00000 -0.00003 -0.00003 2.85366 D74 -0.28886 -0.00000 -0.00000 -0.00004 -0.00004 -0.28890 D75 -0.30050 -0.00000 0.00000 -0.00003 -0.00003 -0.30053 D76 2.84013 -0.00000 -0.00000 -0.00003 -0.00003 2.84010 D77 3.12811 0.00000 -0.00000 -0.00001 -0.00001 3.12810 D78 -0.03432 0.00000 0.00000 -0.00001 -0.00001 -0.03433 D79 -0.01253 0.00000 -0.00000 -0.00000 -0.00000 -0.01253 D80 3.10822 -0.00000 0.00000 -0.00000 -0.00000 3.10822 D81 -3.13129 -0.00000 -0.00000 0.00001 0.00000 -3.13129 D82 0.00515 -0.00000 0.00000 0.00001 0.00001 0.00515 D83 0.00936 0.00000 -0.00000 0.00000 0.00000 0.00936 D84 -3.13739 -0.00000 0.00000 0.00000 0.00000 -3.13738 D85 0.00666 -0.00000 0.00000 0.00000 0.00000 0.00667 D86 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11430 -0.00000 -0.00000 0.00000 0.00000 -3.11429 D88 0.01749 0.00000 0.00000 0.00000 0.00000 0.01750 D89 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D90 0.00250 0.00000 -0.00000 0.00000 -0.00000 0.00250 D91 0.00926 0.00000 0.00000 0.00000 0.00000 0.00926 D92 -3.12936 0.00000 -0.00000 -0.00000 -0.00000 -3.12936 D93 3.13895 0.00000 -0.00000 -0.00001 -0.00001 3.13895 D94 -0.00106 0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D95 -0.00563 0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D96 3.13755 0.00000 0.00000 -0.00000 -0.00000 3.13755 D97 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D98 -3.13678 0.00000 0.00000 -0.00000 0.00000 -3.13678 D99 3.13962 -0.00000 0.00000 0.00000 0.00000 3.13962 D100 0.00323 0.00000 -0.00000 -0.00000 -0.00000 0.00323 D101 -3.11103 0.00000 0.00000 0.00000 0.00000 -3.11103 D102 0.01924 0.00000 0.00000 0.00000 0.00000 0.01925 D103 -0.00133 -0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D104 3.12895 0.00000 -0.00000 -0.00000 -0.00000 3.12895 D105 -0.02424 -0.00000 -0.00000 -0.00001 -0.00001 -0.02425 D106 3.10847 -0.00000 -0.00000 -0.00001 -0.00001 3.10847 D107 -3.13342 0.00000 0.00000 -0.00000 -0.00000 -3.13342 D108 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D109 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D110 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D111 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D112 -3.12774 0.00000 0.00000 0.00000 0.00001 -3.12773 D113 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D114 -0.00177 -0.00000 -0.00000 -0.00000 -0.00000 -0.00177 D115 -0.00148 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 D116 3.13816 0.00000 -0.00000 -0.00000 -0.00001 3.13816 D117 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D118 3.14123 -0.00000 -0.00000 -0.00000 -0.00000 3.14122 D119 -3.14016 -0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00162 -0.00000 0.00000 0.00000 0.00000 0.00162 D121 3.13450 -0.00000 -0.00000 0.00000 0.00000 3.13450 D122 0.00165 0.00000 0.00000 0.00000 0.00000 0.00166 D123 -0.00727 -0.00000 -0.00000 0.00000 0.00000 -0.00727 D124 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14011 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 0.000024 0.000004 NO Predicted change in Energy=-2.594274D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003752 7.876402 6.631046 2 9 0 -2.037019 10.798949 2.859967 3 9 0 2.342076 9.517031 -0.057518 4 8 0 1.068432 8.393997 4.422432 5 7 0 1.132555 11.116122 5.112524 6 7 0 2.111704 10.809757 5.992414 7 7 0 2.806395 12.410005 4.556664 8 7 0 -0.505585 7.375496 6.475061 9 7 0 3.789890 4.382650 12.017857 10 6 0 3.088133 11.611697 5.619862 11 6 0 1.571693 12.064868 4.262941 12 6 0 -0.112499 10.386948 5.120447 13 6 0 -0.073884 9.166361 4.164597 14 6 0 -1.363308 8.304988 4.347130 15 6 0 -1.347244 7.085088 3.417970 16 6 0 -1.492533 7.846427 5.774484 17 6 0 -2.215694 7.206370 8.006590 18 6 0 -0.890201 7.013075 7.750659 19 6 0 3.003242 4.831861 11.298736 20 6 0 0.112399 6.461229 8.677418 21 6 0 -0.129341 6.399468 10.053031 22 6 0 0.812288 5.864709 10.914075 23 6 0 2.024242 5.386530 10.408630 24 6 0 2.280171 5.453556 9.037263 25 6 0 1.330339 5.986975 8.182929 26 6 0 0.038770 9.658091 2.727442 27 6 0 1.155005 9.346336 1.957289 28 6 0 1.257133 9.832107 0.665150 29 6 0 0.283189 10.631368 0.093062 30 6 0 -0.835643 10.950750 0.852012 31 6 0 -0.934579 10.461739 2.140531 32 1 0 4.037376 11.627581 6.135730 33 1 0 0.962348 12.462224 3.463864 34 1 0 0.964557 8.014188 5.312973 35 1 0 -2.224906 8.931456 4.106365 36 1 0 -2.763570 6.975274 8.907118 37 1 0 -1.054933 6.790394 10.460663 38 1 0 0.620350 5.822193 11.979965 39 1 0 3.222296 5.085609 8.647634 40 1 0 1.524162 6.036150 7.118619 41 1 0 1.941980 8.734630 2.376194 42 1 0 0.407229 10.991311 -0.920796 43 1 0 -1.632898 11.572152 0.462410 44 1 0 -0.928005 11.056591 4.845645 45 1 0 -0.261621 10.050331 6.145825 46 1 0 -0.449647 6.493805 3.603981 47 1 0 -2.225877 6.459159 3.588458 48 1 0 -1.344573 7.399009 2.372620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867945 0.000000 3 F 8.718166 5.415857 0.000000 4 O 4.661390 4.227163 4.790963 0.000000 5 N 5.469070 3.901385 5.545212 2.808968 0.000000 6 N 5.931299 5.198484 6.190792 3.064173 1.351592 7 N 7.656006 5.378935 5.465855 4.377997 2.187431 8 N 2.552660 5.209052 7.441098 2.779957 4.304915 9 N 9.347599 12.609072 13.201239 9.010423 10.004234 10 C 7.217062 5.877479 6.097285 3.983293 2.080210 11 C 6.639719 4.073535 5.074577 3.708639 1.347128 12 C 4.116320 2.997213 5.795949 2.419437 1.442885 13 C 4.041224 2.867280 4.877098 1.402822 2.481054 14 C 2.844470 2.980835 5.882164 2.434533 3.836357 15 C 3.700547 3.818365 5.621783 2.925351 5.026942 16 C 1.737347 4.184287 7.176865 2.947274 4.245019 17 C 1.721075 6.279034 9.546845 5.004211 5.905298 18 C 2.542826 6.290222 8.813911 4.101254 5.280747 19 C 8.193932 11.498833 12.302539 7.982221 9.014467 20 C 3.987574 7.568258 9.518849 4.770167 5.951236 21 C 4.706756 8.644931 10.865096 6.092328 6.946065 22 C 6.078932 9.865796 11.664286 6.971682 7.831852 23 C 6.763899 10.137575 11.256213 6.767053 7.853157 24 C 6.291256 9.239606 9.961461 5.604567 6.984644 25 C 4.976205 7.926418 9.021634 4.472548 5.981192 26 C 5.260178 2.372344 3.616783 2.351835 3.001806 27 C 6.426504 3.621315 2.344723 2.644120 3.617755 28 C 7.587611 4.074732 1.341128 4.027523 4.630697 29 C 7.819146 3.614860 2.345940 4.936180 5.113845 30 C 6.895618 2.344831 3.602873 4.786479 4.696074 31 C 5.579442 1.358923 4.057137 3.673511 3.678859 32 H 7.993382 6.950937 6.759052 4.712333 3.121943 33 H 6.840376 3.482438 4.793532 4.180977 2.135190 34 H 4.183751 4.773006 5.744413 0.973709 3.112941 35 H 2.844952 2.253073 6.207910 3.351841 4.130093 36 H 2.459721 7.191412 10.625105 6.067077 6.835595 37 H 4.432074 8.648906 11.384479 6.598519 7.218007 38 H 6.779736 10.723995 12.708940 7.995703 8.686183 39 H 7.114690 9.685025 9.807750 5.782464 7.295965 40 H 4.911849 7.314532 8.017634 3.610618 5.475755 41 H 6.580318 4.508645 2.587505 2.250823 3.716743 42 H 8.852556 4.506164 2.581159 5.977734 6.078044 43 H 7.320510 2.551360 4.504916 5.751489 5.429480 44 H 4.196425 2.288931 6.091362 3.354739 2.078623 45 H 3.532802 3.809111 6.748712 2.735428 2.036504 46 H 4.195014 4.648394 5.508193 2.566156 5.113207 47 H 3.445433 4.404559 6.596204 3.910445 5.940467 48 H 4.595102 3.503795 4.897241 3.318783 5.240245 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344801 6.324219 0.000000 9 N 8.968275 11.003413 7.624357 0.000000 10 C 1.317315 1.359067 5.620638 9.679149 0.000000 11 C 2.204086 1.315250 5.585586 11.138922 2.084752 12 C 2.426144 3.595908 3.325408 9.942560 3.463160 13 C 3.289143 4.355566 2.954963 9.974284 4.253918 14 C 4.588740 5.855040 2.475426 10.038936 5.689420 15 C 5.697828 6.848656 3.184106 10.375518 6.709031 16 C 4.671118 6.386714 1.298712 8.881523 5.931583 17 C 5.980608 8.012564 2.301881 7.754398 7.296160 18 C 5.149529 7.279648 1.380734 6.857941 6.443195 19 C 8.042830 10.145075 6.484580 1.156608 8.844376 20 C 5.487819 7.721798 2.463364 5.385440 6.688121 21 C 6.400120 8.657665 3.727742 4.825812 7.561247 22 C 7.096811 9.339917 4.870741 3.504417 8.138552 23 C 6.994426 9.175319 5.082222 2.591311 7.925710 24 C 6.163470 8.291252 4.244899 3.508566 7.089015 25 C 5.354260 7.522224 2.866255 4.830106 6.426247 26 C 4.035274 4.310317 4.421675 11.323118 4.634791 27 C 4.397625 4.343951 5.201156 11.523707 4.720518 28 C 5.483233 4.918298 6.549594 12.845054 5.573929 29 C 6.178806 5.427141 7.207827 13.912015 6.274893 30 C 5.927096 5.396138 6.671586 13.755420 6.210094 31 C 4.923207 4.860898 5.338267 12.523478 5.441541 32 H 2.097043 2.149640 6.231682 9.335400 1.080478 33 H 3.231908 2.144166 6.090725 12.101458 3.144946 34 H 3.097224 4.825721 1.979821 8.131792 4.188775 35 H 5.088358 6.133276 3.314785 10.929827 6.140257 36 H 6.853251 8.915563 3.342690 7.703650 8.157506 37 H 6.793240 9.019262 4.065606 5.629777 7.990201 38 H 7.934147 10.162847 5.829618 3.481336 8.947582 39 H 6.406986 8.399749 4.884746 3.489229 7.195500 40 H 4.939723 6.988116 2.515529 5.645362 5.981556 41 H 4.172770 4.360051 4.963721 10.738536 4.484703 42 H 7.122547 6.145833 8.282877 14.917289 7.095938 43 H 6.721922 6.096904 7.418539 14.650048 6.992068 44 H 3.258196 3.982585 4.047703 10.873851 4.127581 45 H 2.496584 4.184043 2.706041 9.111427 3.733009 46 H 5.558109 6.819886 3.003932 9.655255 6.540068 47 H 6.597069 7.853264 3.483039 10.562012 7.675543 48 H 6.056563 6.863721 4.187418 11.335418 6.923887 11 12 13 14 15 11 C 0.000000 12 C 2.527298 0.000000 13 C 3.334507 1.550798 0.000000 14 C 4.770537 2.548941 1.561377 0.000000 15 C 5.833728 3.914754 2.551586 1.533543 0.000000 16 C 5.428581 2.964204 2.519232 1.504764 2.480707 17 C 7.208620 4.782188 4.815581 3.914737 4.671653 18 C 6.614054 4.348086 4.261790 3.671086 4.357323 19 C 10.191571 8.873448 8.896771 8.913708 9.279559 20 C 7.281340 5.302253 5.264788 4.932397 5.493773 21 C 8.277404 6.342765 6.506338 6.140927 6.780664 22 C 9.124487 7.407564 7.565822 7.335731 7.895853 23 C 9.087051 7.585165 7.594552 7.532243 7.944895 24 C 8.185691 6.738299 6.562726 6.588091 6.884511 25 C 7.236390 5.551607 5.312940 5.228984 5.574956 26 C 3.240399 2.506110 1.523123 2.533792 3.003033 27 C 3.588882 3.563005 2.532739 3.624589 3.675334 28 C 4.245971 4.693977 3.802756 4.770303 4.680482 29 C 4.593806 5.048852 4.341790 5.120556 5.127321 30 C 4.320990 4.365815 3.838950 4.415239 4.667892 31 C 3.654593 3.092137 2.552576 3.115199 3.633719 32 H 3.127003 4.448756 5.181257 6.588331 7.550800 33 H 1.080609 2.864670 3.525268 4.844734 5.852342 34 H 4.228380 2.612874 1.929930 2.537001 3.130285 35 H 4.925135 2.758457 2.164594 1.092145 2.157140 36 H 8.140446 5.745135 5.875950 4.952006 5.669990 37 H 8.551667 6.507018 6.800598 6.305900 7.054914 38 H 9.971384 8.272064 8.529091 8.267971 8.875477 39 H 8.405954 7.187913 6.900359 7.063037 7.226893 40 H 6.671027 5.059723 4.591102 4.600681 4.800005 41 H 3.845440 3.805517 2.729191 3.872223 3.824301 42 H 5.420298 6.093602 5.424309 6.172696 6.096035 43 H 4.995619 5.041193 4.682365 5.083118 5.380583 44 H 2.757654 1.090407 2.183190 2.830075 4.241091 45 H 3.311292 1.089472 2.177594 2.737744 4.172821 46 H 5.962951 4.191646 2.756455 2.160424 1.090824 47 H 6.804443 4.716024 3.505988 2.174096 1.092176 48 H 5.817917 4.242209 2.819461 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227678 1.363743 0.000000 19 C 7.734142 6.611642 5.701354 0.000000 20 C 3.594663 2.534809 1.472624 4.228844 0.000000 21 C 4.717833 3.031812 2.501268 3.717828 1.398058 22 C 5.971165 4.407063 3.771527 2.452553 2.418330 23 C 6.316179 5.201796 4.266666 1.434707 2.794141 24 C 5.532166 4.934313 3.760147 2.454301 2.417464 25 C 4.150516 3.753981 2.484056 3.720368 1.397432 26 C 3.861539 6.242030 5.752548 10.273639 6.754817 27 C 4.881614 7.248110 6.571917 10.538457 7.387218 28 C 6.132609 8.535324 7.922274 11.879584 8.767535 29 C 6.571730 8.977691 8.550302 12.907365 9.545176 30 C 5.856540 8.192246 7.943525 12.700861 9.071469 31 C 4.511850 6.830032 6.585499 11.448785 7.735059 32 H 6.708764 7.883406 6.941374 8.596968 6.968272 33 H 5.715854 7.639391 7.176473 11.125326 7.994716 34 H 2.505679 4.245248 3.222524 7.079039 3.802281 35 H 2.120443 4.264711 4.329262 9.791344 5.697327 36 H 3.491109 1.079132 2.201895 6.600770 2.930563 37 H 4.823585 2.746430 2.724123 4.583339 2.156613 38 H 6.860743 5.074131 4.646181 2.668895 3.401941 39 H 6.173064 5.871992 4.629504 2.672212 3.400688 40 H 3.766199 4.018013 2.680112 4.594710 2.145605 41 H 4.912552 7.164020 6.314259 9.796409 6.944144 42 H 7.637157 10.045084 9.628282 13.928210 10.617639 43 H 6.489904 8.735808 8.628751 13.577601 9.831273 44 H 3.389187 5.145281 4.979012 9.790012 6.073078 45 H 2.551516 3.920326 3.492210 8.027717 4.408004 46 H 2.761934 4.796835 4.202221 8.596147 5.104577 47 H 2.690914 4.480884 4.406219 9.457281 5.600451 48 H 3.434349 5.704171 5.410979 10.255207 6.538552 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406328 1.397484 0.000000 24 C 2.780698 2.417882 1.396653 0.000000 25 C 2.407924 2.782532 2.407443 1.384414 0.000000 26 C 8.019423 9.055885 9.010494 7.906695 6.701312 27 C 8.710603 9.615778 9.373409 8.157558 7.076343 28 C 10.091464 10.999028 10.737180 9.503189 8.444371 29 C 10.829596 11.836186 11.702587 10.525987 9.386845 30 C 10.289401 11.394236 11.422278 10.340491 9.114432 31 C 8.930740 10.057799 10.142675 9.109414 7.852639 32 H 7.748544 8.151347 7.826947 7.044519 6.582970 33 H 9.020305 9.952656 9.971100 9.051014 8.020837 34 H 5.125630 6.001316 5.830372 4.707229 3.532709 35 H 6.794498 8.060671 8.386914 7.530290 6.158581 36 H 2.929818 4.248293 5.263250 5.269904 4.273322 37 H 1.084300 2.132836 3.384504 3.864728 3.394566 38 H 2.146708 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398807 2.151045 1.083879 2.146604 40 H 3.387750 3.865443 3.390614 2.142932 1.082932 41 H 8.287170 9.077889 8.702676 7.433011 6.453052 42 H 11.907888 12.903887 12.743006 11.547189 10.429444 43 H 10.999880 12.156938 12.270448 11.237323 9.979047 44 H 7.031609 8.173745 8.474206 7.697796 6.476001 45 H 5.349070 6.434976 6.719205 5.995953 4.816118 46 H 6.457689 7.444845 7.324577 6.168839 4.938825 47 H 6.796303 7.952892 8.107330 7.141791 5.829133 48 H 7.839935 8.942180 8.942955 7.832050 6.550472 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785401 2.380334 1.389170 0.000000 31 C 1.392021 2.375724 2.716024 2.388275 1.381738 32 H 5.611075 5.565205 6.393804 7.183328 7.219562 33 H 3.042774 3.466359 3.851911 3.895587 3.512705 34 H 3.200699 3.615453 4.999270 5.878892 5.635982 35 H 2.748392 4.026717 4.977724 5.028602 4.074115 36 H 7.296507 8.323298 9.605082 10.016853 9.187277 37 H 8.320011 9.150083 10.514264 11.136912 10.472957 38 H 10.033022 10.637644 12.021229 12.827326 12.339098 39 H 8.129643 8.196840 9.492690 10.610112 10.565910 40 H 5.882796 6.142714 7.491853 8.486135 8.306162 41 H 2.144380 1.081201 2.145028 3.400278 3.866459 42 H 3.901650 3.398306 2.140400 1.082983 2.165461 43 H 3.404184 3.867987 3.379518 2.166306 1.083304 44 H 2.716108 3.950506 4.873472 4.922890 3.996102 45 H 3.453901 4.477306 5.691401 6.104946 5.400436 46 H 3.319575 3.663801 4.763832 5.475676 5.252303 47 H 4.012872 4.735700 5.661613 5.993373 5.440154 48 H 2.672637 3.195696 3.950228 4.277165 3.896938 31 32 33 34 35 31 C 0.000000 32 H 6.483914 0.000000 33 H 3.058019 4.158279 0.000000 34 H 4.434142 4.814121 4.817077 0.000000 35 H 2.805569 7.113620 4.799762 3.531283 0.000000 36 H 7.828624 8.693527 8.580099 5.281681 5.211914 37 H 9.094936 8.248335 9.230074 5.663455 6.806621 38 H 10.988979 8.918165 10.804209 7.026528 8.930654 39 H 9.408760 7.054885 9.294797 4.979349 8.067569 40 H 7.100184 6.208576 7.413993 2.736083 5.613554 41 H 3.363486 5.185938 4.004704 3.177903 4.516102 42 H 3.384171 7.960990 4.658003 6.930639 6.036844 43 H 2.129966 8.021324 4.066480 6.552392 4.538959 44 H 2.769754 5.161914 2.731036 3.613365 2.597054 45 H 4.082220 4.579213 3.808968 2.518538 3.043973 46 H 4.256918 7.273155 6.134769 2.689273 3.057135 47 H 4.447988 8.510553 6.798315 3.946002 2.525962 48 H 3.098754 7.810709 5.669995 3.788957 2.475732 36 37 38 39 40 36 H 0.000000 37 H 2.316705 0.000000 38 H 4.714117 2.460135 0.000000 39 H 6.282416 4.948540 4.291516 0.000000 40 H 4.739761 4.288342 4.949277 2.474888 0.000000 41 H 8.239570 8.838562 10.122322 7.367870 5.472382 42 H 11.080181 12.219788 13.899454 11.591236 9.509645 43 H 9.681054 11.097942 13.068788 11.517206 9.215176 44 H 6.043345 7.053012 8.983031 8.205653 6.031946 45 H 4.831197 5.465744 7.258940 6.560882 4.499889 46 H 5.805972 6.889733 8.470718 6.395671 4.056852 47 H 5.370627 6.979114 8.883925 7.560719 5.167568 48 H 6.700206 8.116079 9.932187 8.098388 5.710650 41 42 43 44 45 41 H 0.000000 42 H 4.279978 0.000000 43 H 4.949127 2.532342 0.000000 44 H 4.441453 5.919371 4.469387 0.000000 45 H 4.560378 7.160303 6.041320 1.774006 0.000000 46 H 3.499806 6.437034 6.087624 4.752849 4.375523 47 H 4.900855 6.914261 6.022167 4.939775 4.826484 48 H 3.547580 5.178806 4.598604 4.434781 4.737021 46 47 48 46 H 0.000000 47 H 1.776635 0.000000 48 H 1.771027 1.771518 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338055 0.0735401 0.0655826 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1351261863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0940196069 Hartrees. 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-44707.chk" B after Tr= 0.000025 0.000003 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000773 0.000000145 0.000000044 2 9 -0.000000096 0.000000095 0.000000302 3 9 0.000000353 0.000000301 0.000000145 4 8 -0.000000549 -0.000000226 0.000000845 5 7 -0.000000390 0.000001800 -0.000000516 6 7 0.000000791 -0.000000288 0.000001339 7 7 -0.000000266 0.000000249 -0.000000010 8 7 -0.000001297 0.000000032 -0.000000848 9 7 -0.000001328 0.000000975 -0.000000643 10 6 -0.000000628 0.000000052 0.000000910 11 6 -0.000000517 -0.000000099 -0.000000171 12 6 0.000000327 0.000000041 -0.000000606 13 6 -0.000000155 -0.000001127 0.000000149 14 6 0.000000134 -0.000000696 -0.000000468 15 6 0.000000270 0.000000178 0.000000086 16 6 0.000001983 -0.000000252 -0.000000075 17 6 -0.000000090 -0.000000911 0.000000180 18 6 0.000000459 0.000000792 -0.000000912 19 6 0.000000923 -0.000000681 0.000000412 20 6 -0.000000275 -0.000000294 0.000000255 21 6 -0.000000220 -0.000000603 0.000000136 22 6 -0.000000236 0.000000026 -0.000000402 23 6 -0.000000004 -0.000000201 0.000000759 24 6 0.000000411 -0.000000157 0.000000645 25 6 -0.000000129 0.000000589 -0.000000303 26 6 0.000000027 0.000000062 0.000000173 27 6 0.000000570 -0.000000051 -0.000000168 28 6 0.000000519 0.000000266 0.000000198 29 6 0.000000558 0.000000210 -0.000000089 30 6 -0.000000162 0.000000109 -0.000000070 31 6 -0.000000184 0.000000291 -0.000000412 32 1 -0.000000120 0.000000134 0.000000366 33 1 -0.000000251 0.000000237 0.000000031 34 1 0.000000522 -0.000000118 -0.000000222 35 1 0.000000112 -0.000000340 -0.000000024 36 1 -0.000000359 -0.000000281 -0.000000532 37 1 -0.000000128 -0.000000433 -0.000000168 38 1 -0.000000368 -0.000000084 -0.000000048 39 1 0.000000069 0.000000166 0.000000019 40 1 -0.000000001 0.000000048 -0.000000101 41 1 0.000000017 0.000000227 0.000000141 42 1 0.000000158 0.000000141 -0.000000023 43 1 0.000000164 -0.000000159 -0.000000090 44 1 -0.000000741 0.000000442 -0.000000053 45 1 -0.000000335 -0.000000589 0.000000537 46 1 0.000000292 0.000000059 -0.000000248 47 1 0.000000719 -0.000000003 -0.000000199 48 1 0.000000225 -0.000000074 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001983 RMS 0.000000488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001625 RMS 0.000000290 Search for a local minimum. Step number 179 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 DE= 5.05D-11 DEPred=-2.59D-12 R=-1.95D+01 Trust test=-1.95D+01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00076 0.00203 0.00268 0.00420 0.00663 Eigenvalues --- 0.00794 0.00838 0.01058 0.01339 0.01567 Eigenvalues --- 0.01639 0.01718 0.01733 0.01842 0.01870 Eigenvalues --- 0.01911 0.02020 0.02105 0.02162 0.02183 Eigenvalues --- 0.02196 0.02207 0.02239 0.02272 0.02364 Eigenvalues --- 0.02403 0.02438 0.02566 0.02673 0.02799 Eigenvalues --- 0.03229 0.03689 0.03765 0.04351 0.04635 Eigenvalues --- 0.04669 0.04893 0.05103 0.05372 0.05507 Eigenvalues --- 0.05552 0.05662 0.05935 0.06698 0.07097 Eigenvalues --- 0.07841 0.08258 0.08664 0.09264 0.11250 Eigenvalues --- 0.12043 0.13234 0.13705 0.13941 0.14546 Eigenvalues --- 0.14696 0.14906 0.15217 0.15489 0.15568 Eigenvalues --- 0.15705 0.15855 0.15960 0.16135 0.16981 Eigenvalues --- 0.17778 0.18103 0.18552 0.19075 0.19672 Eigenvalues --- 0.20550 0.21616 0.21631 0.21956 0.22133 Eigenvalues --- 0.22530 0.22655 0.23111 0.23349 0.23664 Eigenvalues --- 0.24218 0.24620 0.24979 0.25384 0.26237 Eigenvalues --- 0.26747 0.27984 0.28160 0.29412 0.29810 Eigenvalues --- 0.31315 0.31924 0.32143 0.32649 0.33389 Eigenvalues --- 0.34135 0.34387 0.34738 0.35171 0.35279 Eigenvalues --- 0.35500 0.35569 0.35680 0.35760 0.35926 Eigenvalues --- 0.36102 0.36312 0.36478 0.36522 0.37223 Eigenvalues --- 0.37593 0.37919 0.38418 0.39226 0.40681 Eigenvalues --- 0.41446 0.42344 0.42637 0.42965 0.43741 Eigenvalues --- 0.44398 0.45494 0.46268 0.46482 0.47275 Eigenvalues --- 0.47474 0.48825 0.49104 0.49321 0.50942 Eigenvalues --- 0.51707 0.52993 0.53412 0.54113 0.56202 Eigenvalues --- 0.60950 0.62410 1.26242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-8.68257211D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.59370621D-04 Quartic linear search produced a step of -0.72353. Iteration 1 RMS(Cart)= 0.00002538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 0.00000 0.00000 3.28311 R2 3.25236 0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R4 2.53436 0.00000 0.00000 0.00000 0.00000 2.53436 R5 2.65095 0.00000 -0.00000 0.00000 -0.00000 2.65095 R6 1.84004 -0.00000 -0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 0.00000 0.00000 0.00000 0.00000 2.55414 R8 2.54570 -0.00000 -0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 0.00000 0.00000 0.00000 0.00000 2.72666 R10 2.48936 -0.00000 -0.00000 -0.00000 -0.00000 2.48936 R11 2.56826 0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 0.00000 0.00000 0.00000 0.00000 2.48546 R13 2.45421 -0.00000 -0.00000 -0.00000 -0.00000 2.45421 R14 2.60921 -0.00000 -0.00000 0.00000 -0.00000 2.60921 R15 2.18567 -0.00000 -0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.93058 0.00000 0.00000 0.00000 0.00000 2.93059 R19 2.06057 0.00000 0.00000 0.00000 0.00000 2.06057 R20 2.05880 0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95057 -0.00000 -0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 0.00000 0.00000 0.00000 0.00000 2.87829 R23 2.89798 -0.00000 -0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 -0.00000 -0.00000 0.00000 -0.00000 2.84359 R25 2.06386 -0.00000 -0.00000 0.00000 0.00000 2.06386 R26 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 0.00000 0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 -0.00000 -0.00000 0.00000 -0.00000 2.03926 R31 2.78286 0.00000 0.00000 0.00000 0.00000 2.78286 R32 2.71120 -0.00000 -0.00000 0.00000 -0.00000 2.71120 R33 2.64195 0.00000 0.00000 -0.00000 0.00000 2.64195 R34 2.64076 0.00000 0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 -0.00000 -0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 -0.00000 -0.00000 0.00000 -0.00000 2.04903 R37 2.64086 0.00000 0.00000 -0.00000 0.00000 2.64086 R38 2.04821 0.00000 0.00000 -0.00000 0.00000 2.04821 R39 2.63929 0.00000 -0.00000 0.00000 0.00000 2.63929 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61617 R41 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 0.00000 0.00000 -0.00000 0.00000 2.04644 R43 2.62958 0.00000 0.00000 -0.00000 0.00000 2.62958 R44 2.63054 0.00000 0.00000 0.00000 0.00000 2.63054 R45 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R46 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 0.00000 0.00000 0.00000 2.62515 R49 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 0.00000 -0.00000 0.00000 0.00000 2.61111 R51 2.04715 -0.00000 -0.00000 0.00000 -0.00000 2.04715 A1 1.55984 -0.00000 -0.00000 0.00000 -0.00000 1.55983 A2 1.87129 0.00000 0.00000 0.00000 0.00000 1.87129 A3 1.91139 0.00000 0.00000 0.00000 0.00000 1.91139 A4 2.10249 -0.00000 -0.00000 -0.00000 -0.00000 2.10248 A5 2.26615 0.00000 0.00000 -0.00000 0.00000 2.26616 A6 1.78736 -0.00000 -0.00000 0.00000 -0.00000 1.78736 A7 1.78766 0.00000 0.00000 -0.00000 0.00000 1.78766 A8 1.96260 0.00000 0.00000 0.00000 0.00000 1.96260 A9 2.00995 0.00000 0.00000 -0.00000 0.00000 2.00995 A10 2.12365 -0.00000 -0.00000 0.00000 0.00000 2.12365 A11 2.14956 0.00000 -0.00000 -0.00000 -0.00000 2.14956 A12 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A13 2.14303 0.00000 0.00000 0.00000 0.00000 2.14303 A14 2.21180 0.00000 -0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 0.00000 0.00000 0.00000 0.00000 1.95291 A16 1.91093 -0.00000 0.00000 -0.00000 0.00000 1.91093 A17 1.85398 -0.00000 -0.00000 -0.00000 -0.00000 1.85398 A18 1.92479 -0.00000 0.00000 -0.00000 0.00000 1.92479 A19 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91806 A20 1.90135 0.00000 -0.00000 0.00000 0.00000 1.90135 A21 1.91807 0.00000 -0.00000 0.00000 0.00000 1.91807 A22 1.92542 -0.00000 -0.00000 -0.00000 -0.00000 1.92542 A23 1.86601 0.00000 0.00000 0.00000 0.00000 1.86601 A24 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A25 1.90637 -0.00000 0.00000 -0.00000 0.00000 1.90637 A26 1.92783 -0.00000 -0.00000 -0.00000 -0.00000 1.92782 A27 1.93838 -0.00000 -0.00000 -0.00000 -0.00000 1.93838 A28 1.92829 -0.00000 -0.00000 0.00000 -0.00000 1.92829 A29 1.88523 0.00000 0.00000 0.00000 0.00000 1.88523 A30 1.91050 0.00000 0.00000 -0.00000 0.00000 1.91050 A31 1.90815 -0.00000 0.00000 -0.00000 -0.00000 1.90815 A32 1.89248 -0.00000 -0.00000 0.00000 -0.00000 1.89248 A33 1.91399 0.00000 -0.00000 0.00000 0.00000 1.91399 A34 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A35 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A36 1.90150 -0.00000 -0.00000 -0.00000 -0.00000 1.90149 A37 1.89358 -0.00000 0.00000 -0.00000 -0.00000 1.89358 A38 1.89263 0.00000 -0.00000 -0.00000 -0.00000 1.89263 A39 1.98376 0.00000 -0.00000 -0.00000 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Maximum Force 0.000002 0.000002 NO 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=-8.205737D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003762 7.876377 6.631032 2 9 0 -2.037005 10.798978 2.859989 3 9 0 2.342051 9.517011 -0.057535 4 8 0 1.068426 8.393986 4.422427 5 7 0 1.132566 11.116113 5.112535 6 7 0 2.111715 10.809735 5.992424 7 7 0 2.806421 12.409975 4.556670 8 7 0 -0.505589 7.375500 6.475058 9 7 0 3.789903 4.382714 12.017874 10 6 0 3.088152 11.611665 5.619869 11 6 0 1.571714 12.064851 4.262949 12 6 0 -0.112491 10.386942 5.120455 13 6 0 -0.073884 9.166358 4.164598 14 6 0 -1.363311 8.304991 4.347127 15 6 0 -1.347252 7.085098 3.417959 16 6 0 -1.492537 7.846424 5.774478 17 6 0 -2.215705 7.206341 8.006574 18 6 0 -0.890207 7.013067 7.750651 19 6 0 3.003253 4.831906 11.298744 20 6 0 0.112394 6.461229 8.677414 21 6 0 -0.129357 6.399446 10.053025 22 6 0 0.812277 5.864702 10.914072 23 6 0 2.024247 5.386556 10.408635 24 6 0 2.280186 5.453601 9.037270 25 6 0 1.330350 5.987008 8.182932 26 6 0 0.038768 9.658095 2.727444 27 6 0 1.154993 9.346327 1.957282 28 6 0 1.257118 9.832100 0.665143 29 6 0 0.283178 10.631371 0.093063 30 6 0 -0.835645 10.950766 0.852022 31 6 0 -0.934576 10.461756 2.140541 32 1 0 4.037397 11.627536 6.135733 33 1 0 0.962373 12.462214 3.463873 34 1 0 0.964556 8.014175 5.312968 35 1 0 -2.224909 8.931462 4.106366 36 1 0 -2.763587 6.975232 8.907096 37 1 0 -1.054963 6.790344 10.460653 38 1 0 0.620330 5.822173 11.979960 39 1 0 3.222322 5.085679 8.647644 40 1 0 1.524181 6.036197 7.118624 41 1 0 1.941962 8.734609 2.376180 42 1 0 0.407212 10.991312 -0.920797 43 1 0 -1.632897 11.572175 0.462425 44 1 0 -0.927997 11.056591 4.845661 45 1 0 -0.261609 10.050318 6.145832 46 1 0 -0.449653 6.493815 3.603958 47 1 0 -2.225881 6.459165 3.588451 48 1 0 -1.344591 7.399024 2.372611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867954 0.000000 3 F 8.718160 5.415858 0.000000 4 O 4.661392 4.227163 4.790967 0.000000 5 N 5.469089 3.901374 5.545232 2.808975 0.000000 6 N 5.931317 5.198475 6.190815 3.064178 1.351594 7 N 7.656024 5.378923 5.465873 4.377992 2.187431 8 N 2.552661 5.209047 7.441095 2.779952 4.304905 9 N 9.347601 12.609051 13.201242 9.010414 10.004190 10 C 7.217080 5.877468 6.097308 3.983293 2.080211 11 C 6.639738 4.073523 5.074593 3.708637 1.347127 12 C 4.116337 2.997204 5.795959 2.419439 1.442886 13 C 4.041229 2.867280 4.877100 1.402822 2.481058 14 C 2.844470 2.980841 5.882155 2.434531 3.836360 15 C 3.700538 3.818377 5.621763 2.925346 5.026944 16 C 1.737350 4.184289 7.176858 2.947270 4.245021 17 C 1.721075 6.279038 9.546842 5.004211 5.905311 18 C 2.542827 6.290219 8.813909 4.101251 5.280744 19 C 8.193935 11.498815 12.302539 7.982212 9.014428 20 C 3.987575 7.568251 9.518850 4.770164 5.951224 21 C 4.706758 8.644928 10.865104 6.092332 6.946067 22 C 6.078933 9.865787 11.664293 6.971682 7.831842 23 C 6.763902 10.137561 11.256215 6.767046 7.853127 24 C 6.291259 9.239589 9.961456 5.604552 6.984599 25 C 4.976207 7.926403 9.021627 4.472532 5.981152 26 C 5.260181 2.372344 3.616784 2.351837 3.001811 27 C 6.426502 3.621316 2.344723 2.644123 3.617771 28 C 7.587607 4.074733 1.341128 4.027526 4.630712 29 C 7.819143 3.614861 2.345941 4.936183 5.113857 30 C 6.895618 2.344832 3.602873 4.786481 4.696079 31 C 5.579446 1.358924 4.057138 3.673513 3.678859 32 H 7.993400 6.950926 6.759074 4.712330 3.121944 33 H 6.840396 3.482427 4.793543 4.180976 2.135190 34 H 4.183758 4.773008 5.744415 0.973709 3.112944 35 H 2.844952 2.253083 6.207903 3.351840 4.130098 36 H 2.459719 7.191416 10.625101 6.067079 6.835612 37 H 4.432075 8.648911 11.384493 6.598532 7.218028 38 H 6.779737 10.723987 12.708951 7.995706 8.686180 39 H 7.114692 9.685002 9.807738 5.782441 7.295904 40 H 4.911851 7.314514 8.017620 3.610590 5.475702 41 H 6.580313 4.508644 2.587507 2.250826 3.716762 42 H 8.852552 4.506166 2.581160 5.977738 6.078059 43 H 7.320512 2.551362 4.504916 5.751491 5.429484 44 H 4.196440 2.288921 6.091375 3.354743 2.078625 45 H 3.532823 3.809106 6.748721 2.735426 2.036504 46 H 4.195012 4.648399 5.508163 2.566146 5.113204 47 H 3.445415 4.404578 6.596183 3.910436 5.940468 48 H 4.595091 3.503807 4.897224 3.318787 5.240252 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344789 6.324205 0.000000 9 N 8.968220 11.003351 7.624357 0.000000 10 C 1.317314 1.359068 5.620624 9.679083 0.000000 11 C 2.204087 1.315250 5.585574 11.138872 2.084753 12 C 2.426145 3.595909 3.325397 9.942526 3.463160 13 C 3.289146 4.355563 2.954957 9.974270 4.253917 14 C 4.588742 5.855038 2.475426 10.038936 5.689419 15 C 5.697828 6.848648 3.184114 10.375538 6.709026 16 C 4.671118 6.386712 1.298710 8.881523 5.931581 17 C 5.980620 8.012577 2.301880 7.754400 7.296173 18 C 5.149523 7.279642 1.380734 6.857943 6.443188 19 C 8.042781 10.145021 6.484581 1.156607 8.844318 20 C 5.487801 7.721781 2.463365 5.385441 6.688102 21 C 6.400120 8.657666 3.727745 4.825810 7.561248 22 C 7.096796 9.339903 4.870742 3.504415 8.138537 23 C 6.994387 9.175277 5.082224 2.591310 7.925664 24 C 6.163412 8.291191 4.244899 3.508567 7.088948 25 C 5.354209 7.522172 2.866254 4.830108 6.426190 26 C 4.035280 4.310315 4.421671 11.323107 4.634793 27 C 4.397642 4.343958 5.201153 11.523702 4.720530 28 C 5.483250 4.918309 6.549591 12.845051 5.573944 29 C 6.178820 5.427151 7.207823 13.912008 6.274906 30 C 5.927103 5.396142 6.671581 13.755408 6.210100 31 C 4.923208 4.860894 5.338262 12.523464 5.441540 32 H 2.097043 2.149641 6.231667 9.335324 1.080478 33 H 3.231910 2.144166 6.090715 12.101412 3.144947 34 H 3.097223 4.825714 1.979819 8.131781 4.188769 35 H 5.088362 6.133278 3.314782 10.929823 6.140260 36 H 6.853269 8.915583 3.342690 7.703656 8.157525 37 H 6.793263 9.019288 4.065610 5.629773 7.990227 38 H 7.934141 10.162843 5.829619 3.481332 8.947576 39 H 6.406908 8.399664 4.884745 3.489234 7.195409 40 H 4.939655 6.988047 2.515527 5.645365 5.981481 41 H 4.172791 4.360062 4.963717 10.738535 4.484721 42 H 7.122564 6.145848 8.282872 14.917284 7.095956 43 H 6.721928 6.096908 7.418535 14.650034 6.992073 44 H 3.258198 3.982592 4.047690 10.873815 4.127585 45 H 2.496581 4.184045 2.706024 9.111386 3.733007 46 H 5.558106 6.819870 3.003949 9.655286 6.540057 47 H 6.597066 7.853257 3.483041 10.562030 7.675536 48 H 6.056571 6.863719 4.187427 11.335442 6.923889 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334506 1.550799 0.000000 14 C 4.770536 2.548943 1.561375 0.000000 15 C 5.833723 3.914755 2.551584 1.533542 0.000000 16 C 5.428580 2.964204 2.519229 1.504764 2.480707 17 C 7.208633 4.782198 4.815584 3.914736 4.671648 18 C 6.614050 4.348081 4.261787 3.671086 4.357327 19 C 10.191527 8.873418 8.896758 8.913708 9.279577 20 C 7.281326 5.302241 5.264783 4.932398 5.493782 21 C 8.277406 6.342764 6.506340 6.140930 6.780670 22 C 9.124475 7.407554 7.565820 7.335732 7.895863 23 C 9.087017 7.585141 7.594542 7.532244 7.944910 24 C 8.185640 6.738264 6.562709 6.588091 6.884529 25 C 7.236346 5.551574 5.312923 5.228983 5.574973 26 C 3.240398 2.506113 1.523124 2.533789 3.003028 27 C 3.588890 3.563013 2.532740 3.624582 3.675319 28 C 4.245982 4.693984 3.802758 4.770296 4.680466 29 C 4.593815 5.048858 4.341791 5.120550 5.127309 30 C 4.320994 4.365818 3.838951 4.415237 4.667887 31 C 3.654589 3.092136 2.552577 3.115200 3.633720 32 H 3.127005 4.448757 5.181255 6.588329 7.550794 33 H 1.080609 2.864672 3.525267 4.844734 5.852338 34 H 4.228376 2.612876 1.929933 2.537004 3.130288 35 H 4.925139 2.758461 2.164595 1.092145 2.157139 36 H 8.140464 5.745148 5.875953 4.952005 5.669982 37 H 8.551690 6.507034 6.800608 6.305905 7.054917 38 H 9.971380 8.272059 8.529091 8.267972 8.875484 39 H 8.405885 7.187868 6.900336 7.063035 7.226914 40 H 6.670968 5.059680 4.591078 4.600678 4.800025 41 H 3.845451 3.805526 2.729191 3.872213 3.824281 42 H 5.420311 6.093609 5.424310 6.172689 6.096020 43 H 4.995622 5.041195 4.682366 5.083117 5.380580 44 H 2.757662 1.090408 2.183194 2.830077 4.241093 45 H 3.311295 1.089473 2.177594 2.737746 4.172822 46 H 5.962939 4.191644 2.756448 2.160424 1.090823 47 H 6.804439 4.716024 3.505985 2.174095 1.092175 48 H 5.817917 4.242213 2.819465 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363743 0.000000 19 C 7.734143 6.611645 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228845 0.000000 21 C 4.717835 3.031812 2.501269 3.717828 1.398058 22 C 5.971166 4.407064 3.771528 2.452553 2.418330 23 C 6.316180 5.201799 4.266668 1.434707 2.794143 24 C 5.532165 4.934315 3.760148 2.454301 2.417465 25 C 4.150514 3.753982 2.484056 3.720369 1.397432 26 C 3.861536 6.242032 5.752545 10.273629 6.754814 27 C 4.881609 7.248109 6.571915 10.538452 7.387217 28 C 6.132603 8.535322 7.922272 11.879580 8.767535 29 C 6.571725 8.977689 8.550299 12.907358 9.545174 30 C 5.856536 8.192246 7.943522 12.700850 9.071465 31 C 4.511849 6.830034 6.585496 11.448773 7.735055 32 H 6.708762 7.883419 6.941367 8.596902 6.968251 33 H 5.715855 7.639405 7.176470 11.125287 7.994704 34 H 2.505681 4.245253 3.222524 7.079028 3.802278 35 H 2.120442 4.264710 4.329259 9.791340 5.697325 36 H 3.491109 1.079132 2.201896 6.600778 2.930566 37 H 4.823589 2.746430 2.724126 4.583339 2.156613 38 H 6.860744 5.074131 4.646181 2.668896 3.401941 39 H 6.173062 5.871994 4.629505 2.672213 3.400688 40 H 3.766197 4.018014 2.680112 4.594711 2.145605 41 H 4.912544 7.164017 6.314256 9.796407 6.944144 42 H 7.637150 10.045081 9.628278 13.928205 10.617637 43 H 6.489902 8.735809 8.628748 13.577589 9.831269 44 H 3.389186 5.145288 4.979004 9.789980 6.073063 45 H 2.551516 3.920338 3.492202 8.027680 4.407986 46 H 2.761940 4.796838 4.202234 8.596175 5.104597 47 H 2.690910 4.480869 4.406216 9.457296 5.600454 48 H 3.434349 5.704165 5.410983 10.255228 6.538563 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019426 9.055884 9.010487 7.906683 6.701299 27 C 8.710610 9.615782 9.373407 8.157549 7.076333 28 C 10.091470 10.999032 10.737178 9.503181 8.444363 29 C 10.829599 11.836187 11.702582 10.525977 9.386835 30 C 10.289403 11.394233 11.422271 10.340479 9.114421 31 C 8.930741 10.057796 10.142666 9.109401 7.852627 32 H 7.748545 8.151331 7.826896 7.044444 6.582908 33 H 9.020308 9.952646 9.971070 9.050969 8.020799 34 H 5.125635 6.001316 5.830364 4.707212 3.532691 35 H 6.794497 8.060669 8.386911 7.530286 6.158577 36 H 2.929820 4.248298 5.263256 5.269910 4.273326 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146707 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398807 2.151046 1.083879 2.146604 40 H 3.387749 3.865442 3.390615 2.142933 1.082932 41 H 8.287177 9.077894 8.702676 7.433003 6.453042 42 H 11.907893 12.903888 12.743003 11.547180 10.429435 43 H 10.999880 12.156934 12.270439 11.237310 9.979036 44 H 7.031605 8.173731 8.474180 7.697761 6.475969 45 H 5.349066 6.434961 6.719174 5.995910 4.816077 46 H 6.457705 7.444865 7.324604 6.168869 4.938853 47 H 6.796300 7.952894 8.107342 7.141809 5.829149 48 H 7.839943 8.942191 8.942974 7.832073 6.550491 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439837 2.785402 2.380334 1.389171 0.000000 31 C 1.392022 2.375724 2.716025 2.388276 1.381738 32 H 5.611076 5.565215 6.393817 7.183340 7.219568 33 H 3.042772 3.466363 3.851918 3.895594 3.512707 34 H 3.200702 3.615456 4.999273 5.878895 5.635985 35 H 2.748391 4.026712 4.977718 5.028597 4.074113 36 H 7.296509 8.323297 9.605080 10.016851 9.187276 37 H 8.320022 9.150097 10.514277 11.136922 10.472965 38 H 10.033024 10.637650 12.021236 12.827329 12.339097 39 H 8.129623 8.196824 9.492675 10.610096 10.565892 40 H 5.882777 6.142696 7.491838 8.486120 8.306146 41 H 2.144379 1.081200 2.145029 3.400279 3.866459 42 H 3.901651 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166306 1.083303 44 H 2.716113 3.950517 4.873484 4.922900 3.996108 45 H 3.453903 4.477312 5.691407 6.104952 5.400440 46 H 3.319563 3.663776 4.763807 5.475655 5.252291 47 H 4.012869 4.735686 5.661599 5.993364 5.440154 48 H 2.672637 3.195686 3.950215 4.277153 3.896933 31 32 33 34 35 31 C 0.000000 32 H 6.483912 0.000000 33 H 3.058015 4.158281 0.000000 34 H 4.434146 4.814112 4.817075 0.000000 35 H 2.805570 7.113622 4.799768 3.531287 0.000000 36 H 7.828627 8.693547 8.580118 5.281686 5.211911 37 H 9.094945 8.248363 9.230097 5.663469 6.806623 38 H 10.988977 8.918160 10.804206 7.026531 8.930652 39 H 9.408741 7.054781 9.294737 4.979323 8.067563 40 H 7.100167 6.208495 7.413942 2.736050 5.613549 41 H 3.363486 5.185953 4.004711 3.177904 4.516094 42 H 3.384171 7.961007 4.658013 6.930642 6.036837 43 H 2.129966 8.021329 4.066483 6.552396 4.538959 44 H 2.769756 5.161919 2.731046 3.613368 2.597058 45 H 4.082220 4.579212 3.808974 2.518536 3.043978 46 H 4.256912 7.273142 6.134756 2.689274 3.057135 47 H 4.447993 8.510544 6.798314 3.945998 2.525963 48 H 3.098757 7.810710 5.669994 3.788967 2.475728 36 37 38 39 40 36 H 0.000000 37 H 2.316704 0.000000 38 H 4.714120 2.460133 0.000000 39 H 6.282422 4.948540 4.291517 0.000000 40 H 4.739765 4.288342 4.949276 2.474888 0.000000 41 H 8.239567 8.838576 10.122331 7.367854 5.472362 42 H 11.080178 12.219799 13.899458 11.591221 9.509631 43 H 9.681054 11.097949 13.068786 11.517187 9.215160 44 H 6.043354 7.053022 8.983021 8.205609 6.031906 45 H 4.831213 5.465758 7.258930 6.560829 4.499837 46 H 5.805973 6.889745 8.470736 6.395703 4.056884 47 H 5.370609 6.979104 8.883924 7.560742 5.167591 48 H 6.700197 8.116083 9.932196 8.098414 5.710674 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441464 5.919382 4.469392 0.000000 45 H 4.560383 7.160310 6.041324 1.774008 0.000000 46 H 3.499775 6.437011 6.087614 4.752848 4.375522 47 H 4.900833 6.914249 6.022170 4.939778 4.826483 48 H 3.547567 5.178792 4.598600 4.434785 4.737025 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338053 0.0735404 0.0655826 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1353984210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0942918264 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000483 -0.000181 0.000309 Rot= 1.000000 0.000009 -0.000004 0.000012 Ang= 0.00 deg. B after Tr= 0.000002 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000243 -0.000000373 2 9 0.000000034 -0.000000193 -0.000000198 3 9 0.000000375 0.000000396 0.000000237 4 8 0.000000288 0.000000414 -0.000000214 5 7 -0.000000382 0.000000064 0.000000153 6 7 -0.000000278 0.000000006 0.000000451 7 7 -0.000000439 0.000000108 0.000000421 8 7 -0.000000162 -0.000000401 -0.000000107 9 7 0.000000219 -0.000000127 0.000000462 10 6 -0.000000264 0.000000436 0.000000081 11 6 0.000000156 0.000000283 0.000000039 12 6 -0.000000058 -0.000000116 -0.000000090 13 6 0.000000051 -0.000000045 0.000000066 14 6 -0.000000147 -0.000000163 -0.000000164 15 6 0.000000288 -0.000000063 -0.000000270 16 6 0.000000153 -0.000000120 -0.000000080 17 6 -0.000000118 -0.000000176 -0.000000030 18 6 0.000000155 -0.000000165 -0.000000299 19 6 -0.000000383 0.000000200 -0.000000067 20 6 -0.000000100 -0.000000120 -0.000000141 21 6 -0.000000308 -0.000000168 -0.000000224 22 6 -0.000000375 -0.000000008 0.000000072 23 6 -0.000000106 0.000000005 -0.000000111 24 6 -0.000000035 0.000000057 -0.000000117 25 6 -0.000000007 0.000000072 0.000000143 26 6 -0.000000041 0.000000224 -0.000000009 27 6 0.000000153 0.000000214 0.000000101 28 6 0.000000294 0.000000107 0.000000022 29 6 0.000000270 0.000000205 0.000000055 30 6 0.000000095 0.000000022 0.000000023 31 6 0.000000135 -0.000000057 0.000000120 32 1 -0.000000391 0.000000272 0.000000369 33 1 -0.000000187 0.000000103 0.000000191 34 1 -0.000000077 0.000000062 0.000000229 35 1 0.000000252 -0.000000154 -0.000000123 36 1 -0.000000143 -0.000000286 -0.000000272 37 1 -0.000000213 -0.000000233 -0.000000132 38 1 -0.000000258 -0.000000141 0.000000023 39 1 0.000000059 0.000000097 0.000000137 40 1 0.000000111 0.000000007 -0.000000009 41 1 0.000000336 0.000000189 0.000000182 42 1 0.000000283 0.000000148 0.000000090 43 1 0.000000139 -0.000000095 -0.000000058 44 1 -0.000000031 -0.000000150 0.000000030 45 1 -0.000000254 -0.000000162 -0.000000114 46 1 0.000000420 0.000000017 -0.000000165 47 1 0.000000340 -0.000000245 -0.000000194 48 1 0.000000257 -0.000000074 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000462 RMS 0.000000206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000571 RMS 0.000000115 Search for a local minimum. Step number 180 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 DE= -7.19D-11 DEPred=-8.21D-11 R= 8.76D-01 Trust test= 8.76D-01 RLast= 7.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00001 0.00249 0.00359 0.00422 0.00616 Eigenvalues --- 0.00734 0.00812 0.01151 0.01456 0.01592 Eigenvalues --- 0.01658 0.01733 0.01788 0.01850 0.01897 Eigenvalues --- 0.01939 0.01983 0.02058 0.02098 0.02149 Eigenvalues --- 0.02171 0.02196 0.02214 0.02250 0.02293 Eigenvalues --- 0.02377 0.02438 0.02542 0.02779 0.02891 Eigenvalues --- 0.03103 0.03271 0.03868 0.04065 0.04638 Eigenvalues --- 0.04882 0.04944 0.05048 0.05326 0.05485 Eigenvalues --- 0.05561 0.05658 0.05945 0.06910 0.07195 Eigenvalues --- 0.07764 0.08420 0.08680 0.08962 0.11267 Eigenvalues --- 0.12113 0.12806 0.13718 0.14064 0.14420 Eigenvalues --- 0.14724 0.14922 0.15207 0.15418 0.15599 Eigenvalues --- 0.15661 0.15853 0.15933 0.16086 0.17381 Eigenvalues --- 0.17571 0.18259 0.19016 0.19174 0.19357 Eigenvalues --- 0.20252 0.21306 0.21548 0.22113 0.22287 Eigenvalues --- 0.22464 0.22553 0.23028 0.23280 0.23600 Eigenvalues --- 0.24401 0.24672 0.25051 0.25662 0.26033 Eigenvalues --- 0.26720 0.27755 0.28116 0.28792 0.29900 Eigenvalues --- 0.31152 0.31689 0.32021 0.32814 0.33263 Eigenvalues --- 0.34016 0.34274 0.34771 0.34976 0.35266 Eigenvalues --- 0.35282 0.35538 0.35584 0.35620 0.35733 Eigenvalues --- 0.35872 0.36253 0.36392 0.36640 0.37227 Eigenvalues --- 0.37709 0.37802 0.38469 0.39382 0.40523 Eigenvalues --- 0.41185 0.41659 0.41869 0.42975 0.43511 Eigenvalues --- 0.44223 0.45202 0.46453 0.46900 0.47500 Eigenvalues --- 0.47808 0.48402 0.49097 0.49207 0.50256 Eigenvalues --- 0.52135 0.52816 0.53786 0.54985 0.56460 Eigenvalues --- 0.60620 0.63884 1.24614 Eigenvalue 1 is 7.17D-06 Eigenvector: D54 D55 D60 D56 D61 1 -0.30000 -0.29588 -0.27804 -0.27670 -0.27392 D57 D58 D62 D59 D14 1 -0.27200 -0.26788 -0.25474 -0.24870 0.19416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.90976160D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.16184. Iteration 1 RMS(Cart)= 0.00018716 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 -0.00000 0.00002 0.00002 3.28314 R2 3.25236 0.00000 -0.00000 -0.00001 -0.00001 3.25235 R3 2.56799 -0.00000 -0.00000 0.00001 0.00001 2.56800 R4 2.53436 -0.00000 -0.00000 0.00001 0.00001 2.53437 R5 2.65095 -0.00000 0.00000 -0.00001 -0.00001 2.65094 R6 1.84004 0.00000 0.00000 -0.00001 -0.00001 1.84003 R7 2.55414 0.00000 -0.00000 -0.00006 -0.00006 2.55408 R8 2.54570 0.00000 0.00000 0.00002 0.00002 2.54573 R9 2.72666 -0.00000 -0.00000 0.00004 0.00004 2.72670 R10 2.48936 0.00000 0.00000 0.00001 0.00001 2.48937 R11 2.56827 -0.00000 -0.00000 -0.00000 -0.00000 2.56826 R12 2.48546 -0.00000 -0.00000 0.00002 0.00002 2.48549 R13 2.45421 -0.00000 0.00000 -0.00002 -0.00002 2.45419 R14 2.60921 -0.00000 0.00000 -0.00002 -0.00002 2.60919 R15 2.18567 0.00000 0.00000 -0.00003 -0.00003 2.18564 R16 2.04181 -0.00000 -0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 -0.00001 -0.00001 2.04204 R18 2.93059 -0.00000 -0.00000 0.00006 0.00006 2.93065 R19 2.06057 -0.00000 -0.00000 0.00000 0.00000 2.06058 R20 2.05881 -0.00000 -0.00000 0.00003 0.00003 2.05883 R21 2.95057 0.00000 0.00000 0.00006 0.00006 2.95063 R22 2.87829 -0.00000 -0.00000 0.00004 0.00004 2.87833 R23 2.89797 0.00000 0.00000 0.00004 0.00004 2.89802 R24 2.84359 -0.00000 0.00000 0.00004 0.00004 2.84363 R25 2.06386 -0.00000 -0.00000 -0.00003 -0.00003 2.06382 R26 2.06136 0.00000 0.00000 0.00001 0.00001 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 0.00001 0.00001 2.06260 R29 2.57710 0.00000 0.00000 0.00001 0.00001 2.57711 R30 2.03926 -0.00000 0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 -0.00000 -0.00000 0.00002 0.00002 2.78288 R32 2.71120 0.00000 0.00000 0.00003 0.00003 2.71123 R33 2.64195 -0.00000 -0.00000 0.00001 0.00001 2.64196 R34 2.64076 0.00000 0.00000 0.00002 0.00002 2.64079 R35 2.61441 0.00000 0.00000 0.00001 0.00001 2.61442 R36 2.04903 -0.00000 0.00000 -0.00001 -0.00001 2.04902 R37 2.64086 0.00000 -0.00000 0.00004 0.00004 2.64090 R38 2.04821 0.00000 -0.00000 0.00001 0.00001 2.04822 R39 2.63929 0.00000 -0.00000 0.00001 0.00001 2.63930 R40 2.61617 -0.00000 -0.00000 0.00003 0.00003 2.61619 R41 2.04824 0.00000 -0.00000 0.00000 0.00000 2.04824 R42 2.04644 0.00000 -0.00000 -0.00001 -0.00001 2.04643 R43 2.62958 0.00000 -0.00000 0.00002 0.00002 2.62959 R44 2.63054 -0.00000 -0.00000 0.00001 0.00001 2.63056 R45 2.61577 -0.00000 -0.00000 0.00000 0.00000 2.61577 R46 2.04317 0.00000 0.00000 0.00000 0.00000 2.04318 R47 2.61484 0.00000 -0.00000 -0.00001 -0.00001 2.61484 R48 2.62515 0.00000 -0.00000 -0.00001 -0.00001 2.62514 R49 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 -0.00003 -0.00003 2.61108 R51 2.04715 -0.00000 0.00000 -0.00002 -0.00002 2.04713 A1 1.55983 -0.00000 0.00000 -0.00001 -0.00001 1.55983 A2 1.87129 -0.00000 -0.00000 -0.00001 -0.00001 1.87128 A3 1.91139 -0.00000 -0.00000 0.00003 0.00003 1.91142 A4 2.10248 -0.00000 0.00000 0.00000 0.00000 2.10248 A5 2.26616 0.00000 -0.00000 -0.00004 -0.00004 2.26611 A6 1.78736 -0.00000 0.00000 -0.00000 -0.00000 1.78736 A7 1.78766 0.00000 -0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 0.00000 -0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 0.00000 -0.00000 0.00000 0.00000 2.00995 A10 2.12365 -0.00000 -0.00000 0.00000 0.00000 2.12366 A11 2.14956 -0.00000 0.00000 -0.00001 -0.00001 2.14955 A12 1.92835 -0.00000 0.00000 -0.00003 -0.00003 1.92832 A13 2.14303 -0.00000 -0.00000 0.00001 0.00001 2.14304 A14 2.21180 0.00000 0.00000 0.00002 0.00002 2.21183 A15 1.95291 0.00000 -0.00000 -0.00002 -0.00002 1.95289 A16 1.91093 -0.00000 -0.00000 0.00002 0.00002 1.91095 A17 1.85398 -0.00000 0.00000 0.00004 0.00004 1.85403 A18 1.92479 -0.00000 -0.00000 0.00001 0.00001 1.92480 A19 1.91806 -0.00000 0.00000 -0.00003 -0.00003 1.91803 A20 1.90135 0.00000 -0.00000 -0.00003 -0.00003 1.90133 A21 1.91807 -0.00000 -0.00000 -0.00003 -0.00003 1.91804 A22 1.92542 0.00000 0.00000 0.00000 0.00000 1.92542 A23 1.86601 -0.00000 -0.00000 0.00004 0.00004 1.86605 A24 1.91940 -0.00000 -0.00000 0.00006 0.00006 1.91946 A25 1.90637 0.00000 -0.00000 -0.00005 -0.00005 1.90632 A26 1.92782 0.00000 0.00000 -0.00002 -0.00002 1.92781 A27 1.93838 0.00000 0.00000 -0.00000 -0.00000 1.93838 A28 1.92829 -0.00000 0.00000 -0.00005 -0.00005 1.92824 A29 1.88523 -0.00000 -0.00000 -0.00001 -0.00001 1.88522 A30 1.91050 0.00000 -0.00000 0.00003 0.00003 1.91053 A31 1.90815 0.00000 0.00000 0.00009 0.00009 1.90823 A32 1.89248 0.00000 0.00000 -0.00004 -0.00004 1.89243 A33 1.91399 -0.00000 -0.00000 -0.00003 -0.00003 1.91395 A34 1.93145 0.00000 0.00000 0.00004 0.00004 1.93149 A35 1.93000 0.00000 -0.00000 -0.00000 -0.00000 1.92999 A36 1.90149 0.00000 0.00000 0.00000 0.00000 1.90150 A37 1.89358 0.00000 0.00000 -0.00001 -0.00001 1.89356 A38 1.89263 -0.00000 0.00000 0.00001 0.00001 1.89264 A39 1.98376 0.00000 0.00000 0.00000 0.00001 1.98377 A40 2.13780 -0.00000 0.00000 -0.00005 -0.00005 2.13775 A41 2.16148 0.00000 -0.00000 0.00005 0.00004 2.16153 A42 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A43 2.11514 0.00000 0.00000 -0.00001 -0.00000 2.11513 A44 2.23918 0.00000 -0.00000 0.00001 0.00000 2.23918 A45 1.98988 0.00000 0.00000 0.00001 0.00001 1.98989 A46 2.08302 0.00000 -0.00000 0.00002 0.00002 2.08304 A47 2.21023 -0.00000 0.00000 -0.00003 -0.00003 2.21020 A48 2.11537 -0.00000 -0.00000 -0.00001 -0.00001 2.11536 A49 2.09193 -0.00000 0.00000 0.00002 0.00002 2.09195 A50 2.07588 0.00000 0.00000 -0.00001 -0.00001 2.07587 A51 2.10804 -0.00000 -0.00000 0.00001 0.00001 2.10805 A52 2.09622 0.00000 -0.00000 0.00001 0.00001 2.09623 A53 2.07874 -0.00000 0.00000 -0.00002 -0.00002 2.07872 A54 2.09142 -0.00000 -0.00000 0.00000 0.00000 2.09142 A55 2.10213 0.00000 0.00000 0.00001 0.00001 2.10214 A56 2.08960 -0.00000 -0.00000 -0.00001 -0.00001 2.08958 A57 2.09402 0.00000 -0.00000 -0.00001 -0.00001 2.09401 A58 2.09750 -0.00000 -0.00000 0.00002 0.00002 2.09752 A59 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A60 2.09290 -0.00000 -0.00000 -0.00001 -0.00001 2.09290 A61 2.08973 -0.00000 -0.00000 -0.00000 -0.00000 2.08973 A62 2.10055 0.00000 0.00000 0.00001 0.00001 2.10056 A63 2.10640 0.00000 -0.00000 0.00001 0.00001 2.10641 A64 2.08099 0.00000 0.00000 0.00001 0.00001 2.08100 A65 2.09578 -0.00000 -0.00000 -0.00002 -0.00002 2.09576 A66 2.10508 -0.00000 -0.00000 -0.00001 -0.00001 2.10508 A67 2.13234 -0.00000 0.00000 0.00001 0.00001 2.13236 A68 2.04530 0.00000 -0.00000 -0.00000 -0.00000 2.04530 A69 2.09118 -0.00000 -0.00000 -0.00001 -0.00001 2.09117 A70 2.09001 0.00000 0.00000 0.00002 0.00002 2.09003 A71 2.10194 0.00000 -0.00000 -0.00001 -0.00001 2.10193 A72 2.07174 0.00000 -0.00000 0.00000 0.00000 2.07174 A73 2.07411 0.00000 0.00000 -0.00000 -0.00000 2.07410 A74 2.13734 -0.00000 0.00000 0.00000 0.00000 2.13734 A75 2.06441 0.00000 -0.00000 0.00001 0.00001 2.06442 A76 2.09257 -0.00000 -0.00000 -0.00001 -0.00001 2.09255 A77 2.12621 0.00000 0.00000 0.00001 0.00001 2.12621 A78 2.07805 0.00000 -0.00000 0.00000 0.00000 2.07805 A79 2.12719 0.00000 0.00000 0.00001 0.00001 2.12720 A80 2.07795 -0.00000 -0.00000 -0.00001 -0.00001 2.07794 A81 2.07980 0.00000 0.00000 0.00001 0.00001 2.07980 A82 2.05327 -0.00000 -0.00000 -0.00001 -0.00001 2.05325 A83 2.15009 -0.00000 0.00000 0.00001 0.00001 2.15010 A84 3.13950 0.00000 0.00000 0.00008 0.00008 3.13958 A85 3.14453 0.00000 0.00000 0.00013 0.00013 3.14466 D1 -0.00088 0.00000 0.00000 0.00011 0.00011 -0.00077 D2 3.12332 0.00000 0.00000 0.00008 0.00008 3.12340 D3 0.00786 -0.00000 -0.00000 -0.00009 -0.00009 0.00777 D4 -3.11157 -0.00000 -0.00000 0.00001 0.00001 -3.11157 D5 1.15826 -0.00000 0.00000 0.00008 0.00008 1.15835 D6 -0.96102 0.00000 0.00000 0.00003 0.00003 -0.96099 D7 -3.05788 -0.00000 0.00000 0.00002 0.00003 -3.05786 D8 0.00897 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D9 3.07335 0.00000 0.00000 -0.00015 -0.00015 3.07321 D10 -0.01111 -0.00000 0.00000 -0.00001 -0.00001 -0.01112 D11 3.13155 0.00000 0.00000 0.00001 0.00001 3.13156 D12 -3.06601 -0.00000 -0.00000 0.00015 0.00015 -3.06586 D13 0.07665 -0.00000 -0.00000 0.00017 0.00017 0.07682 D14 -1.59050 -0.00000 -0.00000 0.00033 0.00033 -1.59017 D15 2.55322 -0.00000 0.00000 0.00032 0.00032 2.55353 D16 0.50266 -0.00000 0.00000 0.00031 0.00031 0.50298 D17 1.45626 -0.00000 0.00000 0.00016 0.00016 1.45642 D18 -0.68320 -0.00000 0.00000 0.00014 0.00015 -0.68306 D19 -2.73376 -0.00000 0.00000 0.00014 0.00014 -2.73361 D20 -0.00429 0.00000 0.00000 0.00002 0.00002 -0.00427 D21 3.13073 -0.00000 -0.00000 -0.00003 -0.00003 3.13070 D22 -0.00208 -0.00000 -0.00000 -0.00002 -0.00002 -0.00210 D23 -3.13699 -0.00000 0.00000 0.00003 0.00003 -3.13697 D24 0.00781 0.00000 -0.00000 0.00002 0.00002 0.00783 D25 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D26 -0.00636 -0.00000 0.00000 -0.00011 -0.00011 -0.00647 D27 -3.13029 -0.00000 -0.00000 -0.00007 -0.00007 -3.13036 D28 0.01278 -0.00000 -0.00000 0.00004 0.00004 0.01281 D29 -3.13988 -0.00000 -0.00000 0.00001 0.00001 -3.13988 D30 0.88830 -0.00000 -0.00000 -0.00006 -0.00006 0.88824 D31 3.01119 0.00000 -0.00000 -0.00004 -0.00004 3.01115 D32 -1.15367 -0.00000 0.00000 -0.00005 -0.00005 -1.15372 D33 3.01985 -0.00000 -0.00000 -0.00004 -0.00004 3.01982 D34 -1.14045 0.00000 -0.00000 -0.00002 -0.00002 -1.14047 D35 0.97788 -0.00000 -0.00000 -0.00003 -0.00003 0.97785 D36 -1.16692 -0.00000 -0.00000 -0.00008 -0.00008 -1.16700 D37 0.95597 -0.00000 -0.00000 -0.00006 -0.00006 0.95590 D38 3.07430 -0.00000 -0.00000 -0.00008 -0.00008 3.07422 D39 -1.01743 -0.00000 -0.00000 -0.00008 -0.00008 -1.01752 D40 1.10609 -0.00000 -0.00000 -0.00009 -0.00009 1.10600 D41 -3.10976 -0.00000 -0.00000 -0.00018 -0.00018 -3.10994 D42 -3.13592 -0.00000 0.00000 -0.00008 -0.00008 -3.13601 D43 -1.01241 0.00000 -0.00000 -0.00009 -0.00009 -1.01249 D44 1.05493 -0.00000 0.00000 -0.00018 -0.00018 1.05475 D45 1.04181 -0.00000 0.00000 -0.00005 -0.00005 1.04176 D46 -3.11786 0.00000 -0.00000 -0.00005 -0.00005 -3.11791 D47 -1.05052 -0.00000 0.00000 -0.00014 -0.00014 -1.05066 D48 -0.03146 0.00000 -0.00000 0.00004 0.00004 -0.03142 D49 -3.13955 -0.00000 -0.00000 0.00000 0.00000 -3.13954 D50 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 D51 -1.06490 -0.00000 -0.00000 -0.00004 -0.00004 -1.06494 D52 -2.12678 -0.00000 -0.00000 0.00003 0.00003 -2.12676 D53 1.04832 -0.00000 -0.00000 -0.00001 -0.00001 1.04831 D54 0.99092 -0.00000 0.00000 -0.00055 -0.00055 0.99038 D55 3.08912 -0.00000 0.00000 -0.00054 -0.00054 3.08858 D56 -1.09654 -0.00000 0.00000 -0.00051 -0.00051 -1.09705 D57 -1.14296 -0.00000 0.00000 -0.00050 -0.00050 -1.14345 D58 0.95524 -0.00000 0.00000 -0.00049 -0.00049 0.95475 D59 3.05277 -0.00000 0.00000 -0.00046 -0.00046 3.05231 D60 3.06956 -0.00000 0.00000 -0.00051 -0.00051 3.06905 D61 -1.11543 -0.00000 0.00000 -0.00051 -0.00050 -1.11594 D62 0.98209 -0.00000 0.00000 -0.00047 -0.00047 0.98162 D63 2.39224 -0.00000 -0.00000 0.00010 0.00010 2.39234 D64 -0.76853 -0.00000 -0.00000 0.00006 0.00005 -0.76847 D65 -1.75104 -0.00000 -0.00000 0.00008 0.00007 -1.75097 D66 1.37137 -0.00000 -0.00000 0.00004 0.00003 1.37141 D67 0.32933 -0.00000 -0.00000 0.00017 0.00017 0.32950 D68 -2.83144 -0.00000 -0.00000 0.00013 0.00013 -2.83131 D69 -0.01316 0.00000 0.00000 0.00005 0.00005 -0.01311 D70 3.14046 0.00000 0.00000 0.00008 0.00008 3.14054 D71 3.10428 0.00000 0.00000 -0.00006 -0.00006 3.10422 D72 -0.02529 0.00000 -0.00000 -0.00002 -0.00002 -0.02531 D73 2.85367 -0.00000 -0.00000 -0.00000 -0.00001 2.85367 D74 -0.28888 -0.00000 -0.00000 0.00000 -0.00000 -0.28888 D75 -0.30052 -0.00000 -0.00000 -0.00004 -0.00004 -0.30056 D76 2.84011 -0.00000 -0.00000 -0.00004 -0.00004 2.84007 D77 3.12811 -0.00000 -0.00000 -0.00003 -0.00003 3.12808 D78 -0.03433 -0.00000 -0.00000 -0.00007 -0.00007 -0.03440 D79 -0.01253 0.00000 -0.00000 -0.00004 -0.00004 -0.01257 D80 3.10822 -0.00000 -0.00000 -0.00008 -0.00008 3.10815 D81 -3.13129 0.00000 0.00000 0.00001 0.00001 -3.13128 D82 0.00515 0.00000 0.00000 0.00003 0.00003 0.00518 D83 0.00936 0.00000 0.00000 0.00002 0.00002 0.00938 D84 -3.13739 -0.00000 0.00000 0.00004 0.00004 -3.13735 D85 0.00666 -0.00000 0.00000 0.00003 0.00003 0.00669 D86 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11429 -0.00000 0.00000 0.00007 0.00007 -3.11423 D88 0.01750 0.00000 0.00000 0.00004 0.00004 0.01754 D89 3.14112 0.00000 0.00000 0.00003 0.00004 3.14115 D90 0.00250 0.00000 -0.00000 0.00000 0.00000 0.00251 D91 0.00926 0.00000 0.00000 0.00006 0.00006 0.00931 D92 -3.12936 0.00000 -0.00000 0.00002 0.00002 -3.12933 D93 3.13895 -0.00000 -0.00000 -0.00005 -0.00005 3.13890 D94 -0.00106 0.00000 -0.00000 -0.00004 -0.00004 -0.00110 D95 -0.00563 0.00000 -0.00000 -0.00002 -0.00002 -0.00564 D96 3.13755 0.00000 -0.00000 -0.00001 -0.00001 3.13754 D97 -0.00038 -0.00000 0.00000 0.00001 0.00001 -0.00038 D98 -3.13678 0.00000 -0.00000 -0.00001 -0.00001 -3.13678 D99 3.13962 -0.00000 0.00000 -0.00000 -0.00000 3.13961 D100 0.00323 0.00000 -0.00000 -0.00002 -0.00002 0.00321 D101 -3.11103 0.00000 0.00000 -0.00009 -0.00009 -3.11112 D102 0.01924 -0.00000 0.00000 -0.00010 -0.00010 0.01914 D103 -0.00132 0.00000 -0.00000 -0.00005 -0.00005 -0.00137 D104 3.12895 -0.00000 -0.00000 -0.00006 -0.00006 3.12889 D105 -0.02424 -0.00000 -0.00000 -0.00003 -0.00003 -0.02428 D106 3.10847 0.00000 -0.00000 0.00009 0.00009 3.10856 D107 -3.13342 -0.00000 -0.00000 -0.00007 -0.00007 -3.13349 D108 -0.00070 0.00000 -0.00000 0.00005 0.00005 -0.00065 D109 -3.14079 -0.00000 -0.00000 -0.00007 -0.00007 -3.14086 D110 0.00246 -0.00000 0.00000 0.00002 0.00002 0.00248 D111 0.01220 -0.00000 0.00000 -0.00005 -0.00005 0.01215 D112 -3.12774 0.00000 0.00000 0.00004 0.00004 -3.12770 D113 -3.14142 0.00000 0.00000 0.00009 0.00009 -3.14133 D114 -0.00177 0.00000 -0.00000 0.00008 0.00008 -0.00169 D115 -0.00148 0.00000 -0.00000 0.00000 0.00000 -0.00148 D116 3.13816 0.00000 -0.00000 -0.00001 -0.00001 3.13815 D117 -0.00055 0.00000 -0.00000 0.00000 0.00000 -0.00055 D118 3.14123 0.00000 -0.00000 -0.00000 -0.00000 3.14122 D119 -3.14016 0.00000 0.00000 0.00001 0.00001 -3.14014 D120 0.00162 0.00000 0.00000 0.00001 0.00001 0.00163 D121 3.13450 0.00000 0.00000 0.00009 0.00009 3.13459 D122 0.00165 -0.00000 0.00000 -0.00003 -0.00003 0.00163 D123 -0.00727 0.00000 0.00000 0.00010 0.00010 -0.00718 D124 -3.14011 -0.00000 0.00000 -0.00003 -0.00003 -3.14014 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001006 0.000006 NO RMS Displacement 0.000187 0.000004 NO Predicted change in Energy=-2.151465D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003799 7.876102 6.630940 2 9 0 -2.037095 10.798959 2.859933 3 9 0 2.342082 9.517144 -0.057484 4 8 0 1.068396 8.394056 4.422524 5 7 0 1.132581 11.116138 5.112584 6 7 0 2.111801 10.809489 5.992252 7 7 0 2.806516 12.409852 4.556633 8 7 0 -0.505569 7.375449 6.475024 9 7 0 3.789796 4.382619 12.018007 10 6 0 3.088301 11.611328 5.619655 11 6 0 1.571704 12.064946 4.263044 12 6 0 -0.112535 10.387027 5.120477 13 6 0 -0.073921 9.166393 4.164632 14 6 0 -1.363359 8.304974 4.347090 15 6 0 -1.347264 7.085130 3.417820 16 6 0 -1.492524 7.846329 5.774441 17 6 0 -2.215694 7.206231 8.006526 18 6 0 -0.890178 7.013035 7.750612 19 6 0 3.003202 4.831945 11.298923 20 6 0 0.112427 6.461243 8.677414 21 6 0 -0.129364 6.399503 10.053025 22 6 0 0.812239 5.864775 10.914123 23 6 0 2.024251 5.386620 10.408742 24 6 0 2.280249 5.453649 9.037383 25 6 0 1.330424 5.987028 8.182992 26 6 0 0.038756 9.658172 2.727473 27 6 0 1.155005 9.346418 1.957325 28 6 0 1.257099 9.832143 0.665163 29 6 0 0.283132 10.631361 0.093065 30 6 0 -0.835689 10.950761 0.852014 31 6 0 -0.934599 10.461814 2.140541 32 1 0 4.037626 11.627005 6.135383 33 1 0 0.962279 12.462512 3.464142 34 1 0 0.964464 8.014226 5.313044 35 1 0 -2.224948 8.931476 4.106460 36 1 0 -2.763576 6.975072 8.907032 37 1 0 -1.054953 6.790452 10.460628 38 1 0 0.620260 5.822275 11.980012 39 1 0 3.222410 5.085731 8.647807 40 1 0 1.524314 6.036206 7.118701 41 1 0 1.942019 8.734769 2.376242 42 1 0 0.407161 10.991264 -0.920806 43 1 0 -1.632957 11.572128 0.462406 44 1 0 -0.928010 11.056698 4.845644 45 1 0 -0.261748 10.050403 6.145856 46 1 0 -0.449364 6.494173 3.603426 47 1 0 -2.225591 6.458855 3.588608 48 1 0 -1.345114 7.399133 2.372486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.868070 0.000000 3 F 8.718169 5.415861 0.000000 4 O 4.661346 4.227212 4.791041 0.000000 5 N 5.469267 3.901524 5.545203 2.808920 0.000000 6 N 5.931446 5.198545 6.190516 3.063830 1.351562 7 N 7.656201 5.379064 5.465668 4.377861 2.187427 8 N 2.552668 5.209115 7.441077 2.779871 4.304943 9 N 9.347612 12.609219 13.201390 9.010494 10.004296 10 C 7.217222 5.877558 6.096913 3.982961 2.080186 11 C 6.639923 4.073680 5.074617 3.708664 1.347140 12 C 4.116510 2.997279 5.795957 2.419435 1.442907 13 C 4.041252 2.867327 4.877125 1.402819 2.481081 14 C 2.844459 2.980858 5.882169 2.434555 3.836449 15 C 3.700525 3.818329 5.621717 2.925428 5.027015 16 C 1.737362 4.184369 7.176850 2.947202 4.245102 17 C 1.721068 6.279094 9.546826 5.004122 5.905355 18 C 2.542822 6.290261 8.813877 4.101146 5.280738 19 C 8.193963 11.498974 12.302688 7.982291 9.014493 20 C 3.987574 7.568310 9.518841 4.770087 5.951199 21 C 4.706739 8.644954 10.865087 6.092242 6.946014 22 C 6.078918 9.865844 11.664321 6.971638 7.831813 23 C 6.763920 10.137676 11.256293 6.767063 7.853136 24 C 6.291297 9.239734 9.961547 5.604597 6.984623 25 C 4.976239 7.926526 9.021674 4.472534 5.981163 26 C 5.260225 2.372361 3.616792 2.351882 3.001812 27 C 6.426520 3.621336 2.344729 2.644183 3.617744 28 C 7.587611 4.074734 1.341131 4.027588 4.630735 29 C 7.819154 3.614844 2.345937 4.936232 5.113917 30 C 6.895666 2.344815 3.602870 4.786525 4.696158 31 C 5.579532 1.358929 4.057136 3.673561 3.678914 32 H 7.993529 6.951004 6.758548 4.711918 3.121920 33 H 6.840580 3.482630 4.793839 4.181159 2.135202 34 H 4.183664 4.773033 5.744489 0.973703 3.112925 35 H 2.844894 2.253134 6.207995 3.351840 4.130138 36 H 2.459707 7.191474 10.625084 6.066987 6.835664 37 H 4.432059 8.648890 11.384436 6.598398 7.217925 38 H 6.779719 10.724028 12.708975 7.995656 8.686140 39 H 7.114745 9.685187 9.807879 5.782543 7.295957 40 H 4.911918 7.314681 8.017687 3.610636 5.475734 41 H 6.580341 4.508679 2.587505 2.250905 3.716675 42 H 8.852556 4.506146 2.581138 5.977784 6.078127 43 H 7.320561 2.551323 4.504906 5.751520 5.429575 44 H 4.196710 2.289006 6.091337 3.354748 2.078660 45 H 3.532950 3.809132 6.748757 2.735442 2.036565 46 H 4.195319 4.648102 5.507521 2.565945 5.112990 47 H 3.445283 4.404884 6.596268 3.910341 5.940547 48 H 4.594907 3.503607 4.897564 3.319271 5.240538 6 7 8 9 10 6 N 0.000000 7 N 2.259380 0.000000 8 N 4.344690 6.324188 0.000000 9 N 8.968280 11.003428 7.624425 0.000000 10 C 1.317318 1.359066 5.620519 9.679113 0.000000 11 C 2.204096 1.315263 5.585634 11.139010 2.084761 12 C 2.426136 3.595915 3.325489 9.942687 3.463155 13 C 3.288972 4.355526 2.954948 9.974383 4.253756 14 C 4.588670 5.855066 2.475465 10.039066 5.689347 15 C 5.697691 6.848610 3.184216 10.375749 6.708858 16 C 4.671073 6.386749 1.298701 8.881571 5.931538 17 C 5.980633 8.012617 2.301881 7.754397 7.296190 18 C 5.149443 7.279608 1.380721 6.857981 6.443102 19 C 8.042784 10.145040 6.484666 1.156592 8.844283 20 C 5.487698 7.721717 2.463375 5.385469 6.687981 21 C 6.400053 8.657599 3.727746 4.825846 7.561167 22 C 7.096751 9.339854 4.870766 3.504453 8.138472 23 C 6.994323 9.175234 5.082280 2.591312 7.925563 24 C 6.163296 8.291130 4.244972 3.508555 7.088781 25 C 5.354065 7.522101 2.866311 4.830112 6.426007 26 C 4.035075 4.310229 4.421680 11.323241 4.634572 27 C 4.397348 4.343791 5.201138 11.523834 4.720181 28 C 5.483028 4.918213 6.549567 12.845191 5.573670 29 C 6.178687 5.427148 7.207802 13.912142 6.274752 30 C 5.927032 5.396185 6.671587 13.755544 6.210028 31 C 4.923119 4.860894 5.338300 12.523611 5.441446 32 H 2.097050 2.149635 6.231509 9.335299 1.080480 33 H 3.231908 2.144183 6.090829 12.101575 3.144952 34 H 3.096966 4.825644 1.979706 8.131888 4.188536 35 H 5.088275 6.133302 3.314752 10.929859 6.140194 36 H 6.853320 8.915646 3.342687 7.703613 8.157584 37 H 6.793186 9.019189 4.065598 5.629803 7.990145 38 H 7.934121 10.162798 5.829643 3.481381 8.947542 39 H 6.406780 8.399609 4.884836 3.489204 7.195214 40 H 4.939459 6.987962 2.515615 5.645348 5.981235 41 H 4.172387 4.359782 4.963714 10.738674 4.484226 42 H 7.122445 6.145863 8.282844 14.917416 7.095818 43 H 6.721907 6.096999 7.418537 14.650160 6.992069 44 H 3.258263 3.982617 4.047831 10.873997 4.127646 45 H 2.496707 4.184123 2.706137 9.111583 3.733123 46 H 5.557698 6.819430 3.004310 9.655792 6.539536 47 H 6.596854 7.853251 3.482817 10.561742 7.675322 48 H 6.056690 6.863952 4.187627 11.335905 6.924006 11 12 13 14 15 11 C 0.000000 12 C 2.527304 0.000000 13 C 3.334573 1.550831 0.000000 14 C 4.770645 2.549045 1.561405 0.000000 15 C 5.833811 3.914859 2.551625 1.533565 0.000000 16 C 5.428679 2.964319 2.519225 1.504783 2.480764 17 C 7.208686 4.782261 4.815556 3.914740 4.671730 18 C 6.614061 4.348121 4.261746 3.671099 4.357432 19 C 10.191618 8.873553 8.896867 8.913853 9.279827 20 C 7.281321 5.302281 5.264767 4.932444 5.493930 21 C 8.277364 6.342764 6.506300 6.140950 6.780805 22 C 9.124460 7.407585 7.565818 7.335785 7.896030 23 C 9.087048 7.585227 7.594599 7.532352 7.945127 24 C 8.185695 6.738381 6.562796 6.588231 6.884771 25 C 7.236387 5.551677 5.312981 5.229100 5.575186 26 C 3.240443 2.506110 1.523144 2.533817 3.003028 27 C 3.588924 3.563012 2.532759 3.624602 3.675298 28 C 4.246073 4.693997 3.802777 4.770286 4.680374 29 C 4.593943 5.048873 4.341805 5.120520 5.127176 30 C 4.321120 4.365836 3.838970 4.415221 4.667780 31 C 3.654669 3.092151 2.552611 3.115228 3.633693 32 H 3.127014 4.448754 5.181050 6.588210 7.550550 33 H 1.080603 2.864665 3.525449 4.844926 5.852552 34 H 4.228424 2.612889 1.929918 2.536999 3.130364 35 H 4.925213 2.758469 2.164599 1.092128 2.157209 36 H 8.140522 5.745211 5.875925 4.952002 5.670053 37 H 8.551589 6.506974 6.800522 6.305890 7.055029 38 H 9.971349 8.272072 8.529079 8.268014 8.875646 39 H 8.405976 7.188021 6.900468 7.063213 7.227190 40 H 6.671037 5.059824 4.591182 4.600848 4.800284 41 H 3.845417 3.805519 2.729222 3.872272 3.824340 42 H 5.420448 6.093627 5.424322 6.172651 6.095865 43 H 4.995755 5.041207 4.682374 5.083084 5.380450 44 H 2.757637 1.090410 2.183232 2.830207 4.241204 45 H 3.311332 1.089487 2.177614 2.737814 4.172933 46 H 5.962661 4.191564 2.756206 2.160422 1.090826 47 H 6.804599 4.716159 3.506031 2.174142 1.092176 48 H 5.818234 4.242430 2.819739 2.172543 1.091479 16 17 18 19 20 16 C 0.000000 17 C 2.432057 0.000000 18 C 2.227655 1.363748 0.000000 19 C 7.734207 6.611655 5.701410 0.000000 20 C 3.594660 2.534806 1.472635 4.228889 0.000000 21 C 4.717816 3.031788 2.501273 3.717859 1.398063 22 C 5.971166 4.407040 3.771542 2.452576 2.418342 23 C 6.316219 5.201804 4.266706 1.434723 2.794170 24 C 5.532226 4.934340 3.760196 2.454331 2.417494 25 C 4.150560 3.754004 2.484093 3.720407 1.397444 26 C 3.861556 6.242032 5.752529 10.273761 6.754819 27 C 4.881604 7.248093 6.571881 10.538584 7.387205 28 C 6.132586 8.535298 7.922231 11.879718 8.767520 29 C 6.571712 8.977667 8.550260 12.907488 9.545159 30 C 5.856554 8.192250 7.943507 12.700980 9.071470 31 C 4.511903 6.830066 6.585509 11.448915 7.735084 32 H 6.708677 7.883427 6.941248 8.596802 6.968084 33 H 5.716003 7.639453 7.176504 11.125408 7.994728 34 H 2.505568 4.245128 3.222393 7.079132 3.802198 35 H 2.120413 4.264630 4.329188 9.791386 5.697280 36 H 3.491101 1.079129 2.201901 6.600747 2.930552 37 H 4.823556 2.746417 2.724130 4.583352 2.156620 38 H 6.860741 5.074107 4.646199 2.668904 3.401960 39 H 6.173146 5.872029 4.629561 2.672242 3.400721 40 H 3.766284 4.018066 2.680164 4.594737 2.145616 41 H 4.912553 7.164014 6.314234 9.796549 6.944141 42 H 7.637131 10.045054 9.628234 13.928332 10.617617 43 H 6.489917 8.735810 8.628730 13.577707 9.831270 44 H 3.389368 5.145425 4.979104 9.790137 6.073152 45 H 2.551607 3.920371 3.492244 8.027845 4.408045 46 H 2.762212 4.797315 4.202699 8.596737 5.105100 47 H 2.690787 4.480699 4.405986 9.457064 5.600203 48 H 3.434388 5.704168 5.411125 10.255710 6.538821 21 22 23 24 25 21 C 0.000000 22 C 1.383489 0.000000 23 C 2.406351 1.397503 0.000000 24 C 2.780721 2.417899 1.396659 0.000000 25 C 2.407933 2.782543 2.407458 1.384430 0.000000 26 C 8.019408 9.055904 9.010563 7.906786 6.701372 27 C 8.710584 9.615798 9.373476 8.157638 7.076383 28 C 10.091444 10.999050 10.737250 9.503268 8.444408 29 C 10.829569 11.836199 11.702649 10.526062 9.386882 30 C 10.289385 11.394251 11.422345 10.340579 9.114489 31 C 8.930743 10.057830 10.142758 9.109521 7.852722 32 H 7.748451 8.151244 7.826728 7.044167 6.582627 33 H 9.020263 9.952631 9.971134 9.051089 8.020908 34 H 5.125545 6.001284 5.830404 4.707287 3.532713 35 H 6.794409 8.060611 8.386922 7.530345 6.158617 36 H 2.929787 4.248250 5.263231 5.269904 4.273324 37 H 1.084295 2.132825 3.384515 3.864744 3.394576 38 H 2.146721 1.083873 2.151715 3.398606 3.866374 39 H 3.864586 3.398827 2.151049 1.083881 2.146625 40 H 3.387757 3.865446 3.390615 2.142930 1.082925 41 H 8.287164 9.077923 8.702754 7.433098 6.453097 42 H 11.907859 12.903897 12.743065 11.547258 10.429474 43 H 10.999855 12.156943 12.270505 11.237401 9.979098 44 H 7.031651 8.173798 8.474296 7.697907 6.476108 45 H 5.349071 6.435006 6.719290 5.996067 4.816217 46 H 6.458227 7.445407 7.325147 6.169390 4.939359 47 H 6.796056 7.952642 8.107100 7.141581 5.828913 48 H 7.840153 8.942483 8.943392 7.832562 6.550918 26 27 28 29 30 26 C 0.000000 27 C 1.391521 0.000000 28 C 2.401613 1.384208 0.000000 29 C 2.819028 2.426253 1.383711 0.000000 30 C 2.439833 2.785406 2.380332 1.389165 0.000000 31 C 1.392030 2.375735 2.716020 2.388257 1.381722 32 H 5.610803 5.564777 6.393447 7.183114 7.219452 33 H 3.043008 3.466652 3.852278 3.895961 3.513017 34 H 3.200730 3.615507 4.999325 5.878927 5.636007 35 H 2.748463 4.026791 4.977788 5.028659 4.074183 36 H 7.296509 8.323280 9.605055 10.016830 9.187283 37 H 8.319958 9.150030 10.514209 11.136849 10.472903 38 H 10.033033 10.637660 12.021249 12.827333 12.339105 39 H 8.129774 8.196961 9.492812 10.610229 10.566036 40 H 5.882891 6.142776 7.491909 8.486197 8.306253 41 H 2.144399 1.081203 2.145026 3.400274 3.866465 42 H 3.901640 3.398298 2.140387 1.082982 2.165458 43 H 3.404171 3.867983 3.379509 2.166299 1.083295 44 H 2.716093 3.950493 4.873465 4.922884 3.996101 45 H 3.453910 4.477340 5.691443 6.104972 5.400446 46 H 3.319103 3.663189 4.763134 5.474989 5.251732 47 H 4.013035 4.735772 5.661689 5.993522 5.440403 48 H 2.672895 3.196071 3.950442 4.277176 3.896846 31 32 33 34 35 31 C 0.000000 32 H 6.483783 0.000000 33 H 3.058244 4.158288 0.000000 34 H 4.434174 4.813806 4.817228 0.000000 35 H 2.805668 7.113525 4.799917 3.531224 0.000000 36 H 7.828660 8.693610 8.580154 5.281560 5.211826 37 H 9.094901 8.248293 9.229968 5.663329 6.806491 38 H 10.988999 8.918126 10.804155 7.026493 8.930575 39 H 9.408905 7.054440 9.294917 4.979463 8.067670 40 H 7.100305 6.208114 7.414114 2.736128 5.613658 41 H 3.363506 5.185338 4.004932 3.177987 4.516189 42 H 3.384152 7.960794 4.658379 6.930673 6.036898 43 H 2.129939 8.021296 4.066750 6.552400 4.539011 44 H 2.769749 5.161997 2.730943 3.613386 2.597116 45 H 4.082221 4.579345 3.808950 2.518569 3.043893 46 H 4.256484 7.272540 6.134591 2.689287 3.057153 47 H 4.448285 8.510212 6.798669 3.945796 2.526267 48 H 3.098763 7.810773 5.670413 3.789376 2.475652 36 37 38 39 40 36 H 0.000000 37 H 2.316708 0.000000 38 H 4.714074 2.460129 0.000000 39 H 6.282422 4.948559 4.291535 0.000000 40 H 4.739789 4.288355 4.949286 2.474893 0.000000 41 H 8.239562 8.838524 10.122355 7.367999 5.472443 42 H 11.080153 12.219724 13.899460 11.591346 9.509696 43 H 9.681060 11.097880 13.068782 11.517323 9.215262 44 H 6.043496 7.053015 8.983070 8.205783 6.032083 45 H 4.831241 5.465685 7.258952 6.561028 4.500025 46 H 5.806468 6.890264 8.471289 6.396203 4.057376 47 H 5.370432 6.978897 8.883680 7.560534 5.167396 48 H 6.700161 8.116202 9.932459 8.098997 5.711195 41 42 43 44 45 41 H 0.000000 42 H 4.279964 0.000000 43 H 4.949124 2.532343 0.000000 44 H 4.441438 5.919368 4.469384 0.000000 45 H 4.560425 7.160334 6.041313 1.774003 0.000000 46 H 3.499281 6.436314 6.087078 4.752772 4.375605 47 H 4.900876 6.914401 6.022451 4.940042 4.826531 48 H 3.548124 5.178769 4.598385 4.434893 4.737218 46 47 48 46 H 0.000000 47 H 1.776639 0.000000 48 H 1.771026 1.771530 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338081 0.0735401 0.0655814 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1272596029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0861530639 Hartrees. 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-44707.chk" B after Tr= 0.000196 -0.000030 -0.000024 Rot= 1.000000 -0.000001 0.000004 -0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827036 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005949 0.000008706 -0.000000127 2 9 0.000006315 0.000000835 0.000003302 3 9 -0.000003197 -0.000003021 0.000000298 4 8 -0.000003099 0.000003159 -0.000017033 5 7 -0.000037118 -0.000002127 -0.000022046 6 7 0.000016409 -0.000000023 0.000007678 7 7 -0.000012882 -0.000003848 -0.000005054 8 7 0.000008156 0.000007895 0.000000634 9 7 0.000024694 -0.000009502 0.000025940 10 6 0.000003198 0.000005650 0.000006126 11 6 0.000016356 -0.000006738 0.000018485 12 6 -0.000001430 -0.000013590 0.000007437 13 6 -0.000003737 0.000014522 -0.000007854 14 6 0.000023822 -0.000005211 0.000017497 15 6 0.000004254 0.000013917 -0.000000404 16 6 -0.000015624 -0.000002444 -0.000019689 17 6 0.000002564 -0.000007913 -0.000003543 18 6 0.000001054 -0.000009765 0.000016037 19 6 -0.000031546 0.000011347 -0.000037313 20 6 0.000006874 -0.000000216 -0.000000901 21 6 0.000008396 -0.000002369 0.000000698 22 6 0.000011533 -0.000002043 -0.000005346 23 6 -0.000009035 0.000003506 0.000009106 24 6 -0.000009204 0.000003302 0.000001998 25 6 -0.000001906 0.000000108 0.000013302 26 6 0.000005086 -0.000009223 0.000001883 27 6 -0.000005376 0.000002771 0.000003535 28 6 0.000007640 0.000005719 0.000003941 29 6 0.000004206 0.000000937 -0.000005554 30 6 0.000002108 0.000002392 -0.000005964 31 6 -0.000005131 -0.000015935 0.000014089 32 1 -0.000001493 -0.000000838 -0.000000556 33 1 -0.000001954 0.000001048 -0.000003250 34 1 0.000001824 -0.000003207 0.000007074 35 1 -0.000009664 0.000001628 -0.000009446 36 1 0.000000203 -0.000000567 0.000001821 37 1 -0.000004747 -0.000001027 -0.000000658 38 1 -0.000000350 0.000000109 -0.000004415 39 1 -0.000001657 0.000001184 -0.000000529 40 1 -0.000000674 0.000000079 -0.000005734 41 1 -0.000002369 -0.000000772 0.000001013 42 1 -0.000000240 0.000001212 -0.000000985 43 1 -0.000003998 0.000002999 -0.000003365 44 1 0.000003574 0.000001366 -0.000002359 45 1 0.000004787 0.000004345 -0.000006542 46 1 -0.000002228 -0.000000756 0.000002275 47 1 -0.000000574 0.000003088 -0.000000255 48 1 0.000000230 -0.000000690 0.000004755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037313 RMS 0.000009317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036671 RMS 0.000005263 Search for a local minimum. Step number 181 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 DE= 1.78D-08 DEPred=-2.15D-10 R=-8.26D+01 Trust test=-8.26D+01 RLast= 1.80D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00217 0.00260 0.00289 0.00330 0.00370 Eigenvalues --- 0.00674 0.00765 0.01040 0.01399 0.01492 Eigenvalues --- 0.01598 0.01677 0.01713 0.01842 0.01858 Eigenvalues --- 0.01904 0.01958 0.02071 0.02097 0.02153 Eigenvalues --- 0.02169 0.02195 0.02206 0.02239 0.02274 Eigenvalues --- 0.02370 0.02414 0.02448 0.02610 0.02735 Eigenvalues --- 0.03246 0.03808 0.03939 0.04249 0.04469 Eigenvalues --- 0.04781 0.04899 0.05010 0.05307 0.05474 Eigenvalues --- 0.05529 0.05641 0.05916 0.06490 0.07146 Eigenvalues --- 0.07730 0.08078 0.08809 0.09107 0.11358 Eigenvalues --- 0.12220 0.13084 0.13567 0.14092 0.14695 Eigenvalues --- 0.14763 0.14950 0.15213 0.15409 0.15669 Eigenvalues --- 0.15724 0.15852 0.16011 0.16115 0.17356 Eigenvalues --- 0.17894 0.18582 0.19053 0.19186 0.19699 Eigenvalues --- 0.20576 0.21369 0.21595 0.22100 0.22207 Eigenvalues --- 0.22382 0.22772 0.23005 0.23294 0.23621 Eigenvalues --- 0.24086 0.24628 0.25036 0.25704 0.26653 Eigenvalues --- 0.26952 0.28066 0.28173 0.29450 0.30313 Eigenvalues --- 0.31528 0.31760 0.32392 0.33173 0.33981 Eigenvalues --- 0.34353 0.34425 0.34890 0.35210 0.35353 Eigenvalues --- 0.35527 0.35565 0.35671 0.35763 0.35777 Eigenvalues --- 0.35936 0.36424 0.36437 0.36758 0.37312 Eigenvalues --- 0.37862 0.38115 0.38456 0.39714 0.40555 Eigenvalues --- 0.41113 0.41672 0.42764 0.43101 0.43597 Eigenvalues --- 0.44784 0.45614 0.46263 0.46951 0.47688 Eigenvalues --- 0.48227 0.48584 0.48875 0.49775 0.51199 Eigenvalues --- 0.51783 0.53337 0.53841 0.55295 0.57183 Eigenvalues --- 0.60535 0.63774 1.28312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-3.58609421D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.00054 1.00054 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023027 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28314 -0.00000 -0.00002 -0.00000 -0.00003 3.28311 R2 3.25235 0.00001 0.00001 0.00000 0.00001 3.25236 R3 2.56800 -0.00000 -0.00001 -0.00000 -0.00001 2.56799 R4 2.53437 -0.00000 -0.00001 0.00000 -0.00001 2.53436 R5 2.65094 -0.00000 0.00001 -0.00000 0.00001 2.65095 R6 1.84003 0.00001 0.00001 0.00000 0.00001 1.84004 R7 2.55408 0.00002 0.00006 0.00000 0.00006 2.55414 R8 2.54573 -0.00001 -0.00002 0.00000 -0.00002 2.54570 R9 2.72670 -0.00002 -0.00004 -0.00000 -0.00004 2.72666 R10 2.48937 -0.00000 -0.00001 0.00000 -0.00001 2.48936 R11 2.56826 -0.00000 0.00000 -0.00000 0.00000 2.56826 R12 2.48549 -0.00001 -0.00002 -0.00000 -0.00002 2.48546 R13 2.45419 0.00001 0.00002 0.00000 0.00002 2.45421 R14 2.60919 0.00001 0.00002 -0.00000 0.00002 2.60921 R15 2.18564 0.00004 0.00003 0.00000 0.00003 2.18567 R16 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R17 2.04204 0.00000 0.00001 0.00000 0.00001 2.04206 R18 2.93065 -0.00001 -0.00006 -0.00000 -0.00006 2.93058 R19 2.06058 -0.00000 -0.00000 -0.00000 -0.00000 2.06057 R20 2.05883 -0.00001 -0.00003 -0.00000 -0.00003 2.05880 R21 2.95063 -0.00002 -0.00006 0.00000 -0.00005 2.95057 R22 2.87833 -0.00002 -0.00004 -0.00000 -0.00004 2.87829 R23 2.89802 -0.00002 -0.00004 -0.00000 -0.00005 2.89797 R24 2.84363 -0.00001 -0.00004 -0.00000 -0.00004 2.84359 R25 2.06382 0.00001 0.00003 -0.00000 0.00003 2.06386 R26 2.06136 -0.00000 -0.00001 -0.00000 -0.00001 2.06136 R27 2.06391 -0.00000 -0.00000 -0.00000 -0.00000 2.06391 R28 2.06260 -0.00000 -0.00001 -0.00000 -0.00002 2.06258 R29 2.57711 -0.00000 -0.00001 0.00000 -0.00001 2.57710 R30 2.03926 0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78288 -0.00001 -0.00002 -0.00000 -0.00002 2.78286 R32 2.71123 -0.00001 -0.00003 0.00000 -0.00003 2.71120 R33 2.64196 -0.00000 -0.00001 -0.00000 -0.00001 2.64195 R34 2.64079 -0.00001 -0.00002 -0.00000 -0.00002 2.64076 R35 2.61442 -0.00001 -0.00001 0.00000 -0.00001 2.61441 R36 2.04902 0.00000 0.00001 -0.00000 0.00001 2.04903 R37 2.64090 -0.00002 -0.00004 0.00000 -0.00003 2.64086 R38 2.04822 -0.00000 -0.00001 0.00000 -0.00001 2.04821 R39 2.63930 -0.00001 -0.00001 0.00000 -0.00001 2.63929 R40 2.61619 -0.00001 -0.00003 -0.00000 -0.00003 2.61616 R41 2.04824 -0.00000 -0.00000 0.00000 -0.00000 2.04824 R42 2.04643 0.00001 0.00001 0.00000 0.00001 2.04645 R43 2.62959 -0.00001 -0.00002 -0.00000 -0.00002 2.62958 R44 2.63056 -0.00001 -0.00001 -0.00000 -0.00002 2.63054 R45 2.61577 0.00000 -0.00000 -0.00000 -0.00000 2.61577 R46 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R47 2.61484 0.00000 0.00001 0.00000 0.00001 2.61484 R48 2.62514 0.00001 0.00001 0.00000 0.00001 2.62515 R49 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61108 0.00001 0.00003 -0.00000 0.00003 2.61111 R51 2.04713 0.00001 0.00002 -0.00000 0.00002 2.04715 A1 1.55983 0.00000 0.00001 0.00000 0.00001 1.55983 A2 1.87128 0.00000 0.00001 0.00000 0.00001 1.87130 A3 1.91142 -0.00001 -0.00003 0.00000 -0.00003 1.91139 A4 2.10248 0.00000 -0.00000 -0.00000 -0.00000 2.10248 A5 2.26611 0.00000 0.00004 0.00000 0.00004 2.26616 A6 1.78736 0.00000 0.00000 -0.00000 0.00000 1.78736 A7 1.78766 0.00000 0.00000 0.00000 0.00000 1.78767 A8 1.96260 0.00000 0.00000 -0.00000 0.00000 1.96260 A9 2.00995 -0.00000 -0.00000 -0.00000 -0.00001 2.00995 A10 2.12366 0.00000 -0.00000 -0.00000 -0.00001 2.12365 A11 2.14955 0.00000 0.00001 0.00000 0.00001 2.14956 A12 1.92832 0.00001 0.00003 -0.00000 0.00003 1.92835 A13 2.14304 -0.00000 -0.00001 -0.00000 -0.00001 2.14303 A14 2.21183 -0.00000 -0.00002 0.00000 -0.00002 2.21180 A15 1.95289 0.00001 0.00002 0.00000 0.00003 1.95291 A16 1.91095 -0.00000 -0.00002 0.00000 -0.00002 1.91093 A17 1.85403 -0.00000 -0.00004 -0.00000 -0.00005 1.85398 A18 1.92480 -0.00000 -0.00001 0.00000 -0.00001 1.92479 A19 1.91803 0.00000 0.00003 0.00000 0.00003 1.91806 A20 1.90133 0.00000 0.00003 -0.00000 0.00003 1.90135 A21 1.91804 0.00001 0.00003 -0.00000 0.00003 1.91807 A22 1.92542 0.00001 -0.00000 0.00000 0.00000 1.92542 A23 1.86605 -0.00001 -0.00004 -0.00000 -0.00004 1.86601 A24 1.91946 -0.00001 -0.00006 -0.00000 -0.00006 1.91940 A25 1.90632 0.00001 0.00005 0.00000 0.00005 1.90637 A26 1.92781 0.00000 0.00002 0.00000 0.00002 1.92782 A27 1.93838 -0.00000 0.00000 0.00000 0.00000 1.93838 A28 1.92824 0.00001 0.00005 -0.00001 0.00004 1.92828 A29 1.88522 0.00000 0.00001 -0.00000 0.00001 1.88523 A30 1.91053 -0.00000 -0.00003 0.00001 -0.00002 1.91051 A31 1.90823 -0.00000 -0.00009 0.00000 -0.00008 1.90815 A32 1.89243 0.00000 0.00004 0.00000 0.00005 1.89248 A33 1.91395 0.00000 0.00003 0.00000 0.00003 1.91399 A34 1.93149 -0.00000 -0.00004 -0.00000 -0.00004 1.93145 A35 1.92999 -0.00000 0.00000 -0.00000 0.00000 1.93000 A36 1.90150 0.00000 -0.00000 -0.00000 -0.00000 1.90149 A37 1.89356 0.00000 0.00001 0.00000 0.00001 1.89358 A38 1.89264 0.00000 -0.00001 0.00000 -0.00001 1.89263 A39 1.98377 -0.00000 -0.00001 0.00000 -0.00000 1.98376 A40 2.13775 0.00001 0.00005 0.00001 0.00006 2.13780 A41 2.16153 -0.00000 -0.00004 -0.00001 -0.00005 2.16148 A42 1.92862 0.00000 0.00000 -0.00000 0.00000 1.92862 A43 2.11513 0.00000 0.00000 0.00000 0.00001 2.11514 A44 2.23918 -0.00000 -0.00000 0.00000 -0.00000 2.23918 A45 1.98989 -0.00000 -0.00001 0.00000 -0.00001 1.98988 A46 2.08304 -0.00000 -0.00002 -0.00000 -0.00002 2.08302 A47 2.21020 0.00001 0.00003 -0.00000 0.00003 2.21023 A48 2.11536 0.00000 0.00001 0.00000 0.00002 2.11537 A49 2.09195 -0.00001 -0.00002 -0.00000 -0.00002 2.09193 A50 2.07587 0.00000 0.00001 0.00000 0.00001 2.07588 A51 2.10805 -0.00000 -0.00001 -0.00000 -0.00001 2.10804 A52 2.09623 -0.00000 -0.00001 -0.00000 -0.00001 2.09622 A53 2.07872 0.00000 0.00002 0.00000 0.00002 2.07874 A54 2.09142 -0.00000 -0.00000 -0.00000 -0.00000 2.09142 A55 2.10214 -0.00000 -0.00001 0.00000 -0.00001 2.10213 A56 2.08958 0.00000 0.00001 -0.00000 0.00001 2.08959 A57 2.09401 0.00000 0.00001 0.00000 0.00001 2.09402 A58 2.09752 -0.00000 -0.00002 -0.00000 -0.00002 2.09750 A59 2.09165 0.00000 0.00000 0.00000 0.00000 2.09166 A60 2.09290 0.00000 0.00001 -0.00000 0.00000 2.09290 A61 2.08973 0.00000 0.00000 -0.00000 0.00000 2.08973 A62 2.10056 -0.00000 -0.00001 0.00000 -0.00001 2.10055 A63 2.10641 -0.00000 -0.00001 0.00000 -0.00001 2.10640 A64 2.08100 -0.00000 -0.00001 -0.00000 -0.00001 2.08099 A65 2.09576 0.00000 0.00002 0.00000 0.00002 2.09578 A66 2.10508 0.00000 0.00001 0.00000 0.00001 2.10508 A67 2.13236 -0.00001 -0.00001 -0.00000 -0.00001 2.13234 A68 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 A69 2.09117 0.00000 0.00001 -0.00000 0.00001 2.09118 A70 2.09003 -0.00000 -0.00002 0.00000 -0.00002 2.09001 A71 2.10193 0.00000 0.00001 -0.00000 0.00001 2.10194 A72 2.07174 -0.00000 -0.00000 -0.00000 -0.00000 2.07174 A73 2.07410 0.00000 0.00000 0.00000 0.00000 2.07411 A74 2.13734 0.00000 -0.00000 -0.00000 -0.00000 2.13734 A75 2.06442 -0.00000 -0.00001 -0.00000 -0.00001 2.06441 A76 2.09255 0.00000 0.00001 -0.00000 0.00001 2.09257 A77 2.12621 0.00000 -0.00001 0.00000 -0.00001 2.12621 A78 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A79 2.12720 -0.00000 -0.00001 0.00000 -0.00001 2.12719 A80 2.07794 0.00000 0.00001 -0.00000 0.00001 2.07795 A81 2.07980 -0.00000 -0.00001 0.00000 -0.00001 2.07980 A82 2.05325 0.00001 0.00001 -0.00000 0.00001 2.05327 A83 2.15010 -0.00000 -0.00001 -0.00000 -0.00001 2.15009 A84 3.13958 -0.00001 -0.00008 0.00000 -0.00008 3.13950 A85 3.14466 -0.00001 -0.00013 0.00000 -0.00013 3.14453 D1 -0.00077 -0.00001 -0.00011 0.00000 -0.00011 -0.00088 D2 3.12340 -0.00000 -0.00008 0.00002 -0.00006 3.12334 D3 0.00777 0.00000 0.00009 -0.00000 0.00008 0.00785 D4 -3.11157 0.00000 -0.00001 0.00000 -0.00001 -3.11157 D5 1.15835 -0.00001 -0.00008 0.00003 -0.00005 1.15829 D6 -0.96099 0.00000 -0.00003 0.00003 0.00000 -0.96099 D7 -3.05786 0.00000 -0.00003 0.00003 0.00001 -3.05785 D8 0.00896 0.00000 0.00000 -0.00000 0.00000 0.00897 D9 3.07321 0.00000 0.00015 -0.00000 0.00015 3.07335 D10 -0.01112 -0.00000 0.00001 0.00000 0.00001 -0.01111 D11 3.13156 -0.00000 -0.00001 0.00000 -0.00001 3.13155 D12 -3.06586 -0.00000 -0.00015 0.00000 -0.00014 -3.06601 D13 0.07682 -0.00000 -0.00017 0.00000 -0.00017 0.07665 D14 -1.59017 -0.00000 -0.00033 -0.00002 -0.00035 -1.59053 D15 2.55353 -0.00000 -0.00032 -0.00003 -0.00034 2.55319 D16 0.50298 -0.00000 -0.00031 -0.00002 -0.00034 0.50264 D17 1.45642 -0.00000 -0.00016 -0.00002 -0.00018 1.45624 D18 -0.68306 -0.00000 -0.00015 -0.00003 -0.00017 -0.68323 D19 -2.73361 0.00000 -0.00014 -0.00002 -0.00017 -2.73378 D20 -0.00427 -0.00000 -0.00002 -0.00000 -0.00002 -0.00429 D21 3.13070 0.00000 0.00003 0.00000 0.00003 3.13074 D22 -0.00210 0.00000 0.00002 0.00000 0.00003 -0.00208 D23 -3.13697 -0.00000 -0.00003 -0.00000 -0.00003 -3.13699 D24 0.00783 -0.00000 -0.00002 -0.00000 -0.00002 0.00781 D25 -3.13491 -0.00000 0.00000 -0.00000 0.00000 -3.13491 D26 -0.00647 0.00000 0.00011 0.00000 0.00011 -0.00636 D27 -3.13036 0.00000 0.00007 -0.00002 0.00005 -3.13031 D28 0.01281 -0.00000 -0.00004 -0.00000 -0.00004 0.01277 D29 -3.13988 -0.00000 -0.00001 -0.00001 -0.00001 -3.13989 D30 0.88824 -0.00000 0.00006 -0.00001 0.00004 0.88829 D31 3.01115 0.00000 0.00004 -0.00001 0.00002 3.01117 D32 -1.15372 0.00000 0.00005 -0.00001 0.00004 -1.15368 D33 3.01982 -0.00000 0.00004 -0.00001 0.00003 3.01984 D34 -1.14047 -0.00000 0.00002 -0.00001 0.00001 -1.14046 D35 0.97785 -0.00000 0.00003 -0.00001 0.00002 0.97788 D36 -1.16700 -0.00000 0.00008 -0.00001 0.00007 -1.16693 D37 0.95590 0.00000 0.00006 -0.00001 0.00005 0.95596 D38 3.07422 0.00000 0.00008 -0.00001 0.00007 3.07429 D39 -1.01752 0.00000 0.00008 0.00000 0.00008 -1.01743 D40 1.10600 0.00000 0.00009 0.00000 0.00009 1.10609 D41 -3.10994 0.00001 0.00018 -0.00000 0.00018 -3.10976 D42 -3.13601 -0.00000 0.00008 0.00000 0.00009 -3.13592 D43 -1.01249 -0.00000 0.00009 0.00001 0.00009 -1.01240 D44 1.05475 0.00000 0.00018 0.00000 0.00018 1.05493 D45 1.04176 -0.00000 0.00005 0.00000 0.00005 1.04181 D46 -3.11791 -0.00000 0.00005 0.00001 0.00006 -3.11785 D47 -1.05066 0.00000 0.00014 0.00000 0.00015 -1.05052 D48 -0.03142 -0.00000 -0.00004 -0.00000 -0.00004 -0.03146 D49 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D50 2.04318 0.00001 0.00000 -0.00000 0.00000 2.04318 D51 -1.06494 0.00001 0.00004 -0.00000 0.00004 -1.06490 D52 -2.12676 -0.00000 -0.00003 -0.00001 -0.00003 -2.12679 D53 1.04831 -0.00000 0.00001 -0.00000 0.00001 1.04831 D54 0.99038 0.00000 0.00055 -0.00002 0.00053 0.99091 D55 3.08858 0.00000 0.00054 -0.00002 0.00053 3.08910 D56 -1.09705 0.00000 0.00051 -0.00002 0.00049 -1.09656 D57 -1.14345 0.00000 0.00050 -0.00001 0.00049 -1.14297 D58 0.95475 -0.00000 0.00049 -0.00001 0.00048 0.95523 D59 3.05231 -0.00000 0.00046 -0.00001 0.00045 3.05275 D60 3.06905 0.00000 0.00051 -0.00002 0.00049 3.06954 D61 -1.11594 0.00000 0.00050 -0.00002 0.00049 -1.11545 D62 0.98162 -0.00000 0.00047 -0.00002 0.00045 0.98208 D63 2.39234 0.00000 -0.00010 -0.00011 -0.00020 2.39213 D64 -0.76847 0.00000 -0.00005 -0.00008 -0.00014 -0.76861 D65 -1.75097 -0.00000 -0.00007 -0.00011 -0.00018 -1.75115 D66 1.37141 0.00000 -0.00003 -0.00008 -0.00012 1.37129 D67 0.32950 -0.00000 -0.00017 -0.00010 -0.00027 0.32923 D68 -2.83131 -0.00000 -0.00013 -0.00008 -0.00020 -2.83151 D69 -0.01311 -0.00000 -0.00005 0.00001 -0.00004 -0.01315 D70 3.14054 -0.00000 -0.00008 0.00001 -0.00008 3.14046 D71 3.10422 0.00000 0.00006 -0.00000 0.00006 3.10428 D72 -0.02531 0.00000 0.00002 0.00000 0.00002 -0.02529 D73 2.85367 -0.00000 0.00001 -0.00003 -0.00002 2.85365 D74 -0.28888 -0.00000 0.00000 -0.00003 -0.00003 -0.28891 D75 -0.30056 0.00000 0.00004 -0.00003 0.00002 -0.30055 D76 2.84007 0.00000 0.00004 -0.00003 0.00001 2.84008 D77 3.12808 0.00000 0.00003 -0.00000 0.00003 3.12811 D78 -0.03440 0.00000 0.00007 -0.00000 0.00007 -0.03433 D79 -0.01257 0.00000 0.00004 -0.00000 0.00003 -0.01253 D80 3.10815 0.00000 0.00008 -0.00000 0.00007 3.10822 D81 -3.13128 0.00000 -0.00001 0.00000 -0.00001 -3.13129 D82 0.00518 -0.00000 -0.00003 0.00000 -0.00003 0.00515 D83 0.00938 -0.00000 -0.00002 0.00000 -0.00002 0.00936 D84 -3.13735 -0.00000 -0.00004 0.00000 -0.00003 -3.13739 D85 0.00669 -0.00000 -0.00003 -0.00000 -0.00003 0.00666 D86 3.13846 -0.00000 -0.00000 -0.00000 -0.00001 3.13845 D87 -3.11423 -0.00000 -0.00007 0.00000 -0.00007 -3.11429 D88 0.01754 -0.00000 -0.00004 -0.00000 -0.00004 0.01749 D89 3.14115 -0.00000 -0.00004 0.00000 -0.00003 3.14112 D90 0.00251 0.00000 -0.00000 0.00000 0.00000 0.00251 D91 0.00931 -0.00000 -0.00006 0.00000 -0.00005 0.00926 D92 -3.12933 -0.00000 -0.00002 0.00000 -0.00002 -3.12935 D93 3.13890 0.00000 0.00005 -0.00000 0.00005 3.13895 D94 -0.00110 0.00000 0.00004 0.00000 0.00004 -0.00106 D95 -0.00564 0.00000 0.00002 -0.00000 0.00002 -0.00563 D96 3.13754 -0.00000 0.00001 0.00000 0.00001 3.13755 D97 -0.00038 -0.00000 -0.00001 -0.00000 -0.00001 -0.00039 D98 -3.13678 0.00000 0.00001 0.00000 0.00001 -3.13678 D99 3.13961 0.00000 0.00000 -0.00000 0.00000 3.13962 D100 0.00321 0.00000 0.00002 -0.00000 0.00002 0.00323 D101 -3.11112 0.00000 0.00009 0.00000 0.00009 -3.11103 D102 0.01914 0.00000 0.00010 -0.00000 0.00010 0.01924 D103 -0.00137 0.00000 0.00005 0.00000 0.00005 -0.00132 D104 3.12889 0.00000 0.00006 -0.00000 0.00006 3.12895 D105 -0.02428 0.00000 0.00003 0.00000 0.00004 -0.02424 D106 3.10856 -0.00000 -0.00009 -0.00000 -0.00009 3.10847 D107 -3.13349 0.00000 0.00007 0.00000 0.00007 -3.13342 D108 -0.00065 -0.00000 -0.00005 -0.00000 -0.00005 -0.00070 D109 -3.14086 0.00000 0.00007 -0.00000 0.00007 -3.14079 D110 0.00248 -0.00000 -0.00002 0.00000 -0.00002 0.00246 D111 0.01215 0.00000 0.00005 -0.00000 0.00005 0.01220 D112 -3.12770 -0.00000 -0.00004 0.00000 -0.00004 -3.12774 D113 -3.14133 -0.00000 -0.00009 0.00000 -0.00009 -3.14142 D114 -0.00169 -0.00000 -0.00008 0.00000 -0.00008 -0.00177 D115 -0.00148 0.00000 -0.00000 -0.00000 -0.00000 -0.00148 D116 3.13815 0.00000 0.00001 -0.00000 0.00001 3.13816 D117 -0.00055 -0.00000 -0.00000 0.00000 0.00000 -0.00055 D118 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14014 -0.00000 -0.00001 0.00000 -0.00001 -3.14015 D120 0.00163 -0.00000 -0.00001 0.00000 -0.00001 0.00162 D121 3.13459 -0.00000 -0.00009 -0.00000 -0.00010 3.13450 D122 0.00163 0.00000 0.00003 0.00000 0.00003 0.00166 D123 -0.00718 -0.00000 -0.00010 -0.00000 -0.00010 -0.00727 D124 -3.14014 0.00000 0.00003 0.00000 0.00003 -3.14011 Item Value Threshold Converged? Maximum Force 0.000037 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001267 0.000006 NO RMS Displacement 0.000230 0.000004 NO Predicted change in Energy=-1.793050D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003717 7.876515 6.631081 2 9 0 -2.037031 10.798918 2.859937 3 9 0 2.342105 9.517035 -0.057504 4 8 0 1.068445 8.394037 4.422454 5 7 0 1.132504 11.116163 5.112539 6 7 0 2.111627 10.809833 5.992475 7 7 0 2.806354 12.410039 4.556694 8 7 0 -0.505579 7.375477 6.475050 9 7 0 3.789876 4.382541 12.017812 10 6 0 3.088062 11.611770 5.619930 11 6 0 1.571665 12.064883 4.262939 12 6 0 -0.112538 10.386968 5.120437 13 6 0 -0.073884 9.166373 4.164597 14 6 0 -1.363293 8.304976 4.347125 15 6 0 -1.347193 7.085067 3.417980 16 6 0 -1.492519 7.846440 5.774485 17 6 0 -2.215661 7.206475 8.006623 18 6 0 -0.890184 7.013107 7.750665 19 6 0 3.003234 4.831771 11.298697 20 6 0 0.112408 6.461229 8.677413 21 6 0 -0.129293 6.399529 10.053037 22 6 0 0.812330 5.864743 10.914070 23 6 0 2.024239 5.386468 10.408604 24 6 0 2.280128 5.453430 9.037225 25 6 0 1.330303 5.986882 8.182903 26 6 0 0.038775 9.658091 2.727437 27 6 0 1.155021 9.346344 1.957297 28 6 0 1.257151 9.832102 0.665152 29 6 0 0.283197 10.631339 0.093047 30 6 0 -0.835646 10.950711 0.851985 31 6 0 -0.934583 10.461716 2.140509 32 1 0 4.037288 11.627675 6.135827 33 1 0 0.962345 12.462209 3.463829 34 1 0 0.964562 8.014212 5.312987 35 1 0 -2.224900 8.931425 4.106341 36 1 0 -2.763531 6.975428 8.907168 37 1 0 -1.054848 6.790527 10.460684 38 1 0 0.620424 5.822279 11.979968 39 1 0 3.222216 5.085408 8.647578 40 1 0 1.524094 6.036007 7.118585 41 1 0 1.942002 8.734656 2.376215 42 1 0 0.407236 10.991270 -0.920815 43 1 0 -1.632911 11.572092 0.462368 44 1 0 -0.928052 11.056595 4.845617 45 1 0 -0.261672 10.050353 6.145815 46 1 0 -0.449574 6.493817 3.603990 47 1 0 -2.225801 6.459109 3.588484 48 1 0 -1.344543 7.398975 2.372627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867900 0.000000 3 F 8.718158 5.415858 0.000000 4 O 4.661370 4.227161 4.790966 0.000000 5 N 5.468969 3.901387 5.545240 2.808966 0.000000 6 N 5.931182 5.198488 6.190855 3.064191 1.351594 7 N 7.655903 5.378948 5.465878 4.377970 2.187431 8 N 2.552661 5.209063 7.441091 2.779959 4.304938 9 N 9.347600 12.609101 13.201225 9.010425 10.004304 10 C 7.216947 5.877489 6.097346 3.983291 2.080211 11 C 6.639627 4.073546 5.074577 3.708610 1.347127 12 C 4.116228 2.997205 5.795958 2.419437 1.442886 13 C 4.041188 2.867279 4.877100 1.402822 2.481058 14 C 2.844473 2.980838 5.882161 2.434534 3.836358 15 C 3.700606 3.818374 5.621777 2.925351 5.026944 16 C 1.737349 4.184281 7.176860 2.947268 4.244998 17 C 1.721076 6.279007 9.546835 5.004191 5.905218 18 C 2.542826 6.290219 8.813901 4.101242 5.280724 19 C 8.193934 11.498860 12.302523 7.982222 9.014531 20 C 3.987574 7.568267 9.518838 4.770161 5.951247 21 C 4.706759 8.644928 10.865067 6.092299 6.946027 22 C 6.078934 9.865800 11.664257 6.971658 7.831839 23 C 6.763901 10.137598 11.256200 6.767053 7.853210 24 C 6.291255 9.239643 9.961467 5.604593 6.984751 25 C 4.976203 7.926449 9.021642 4.472577 5.981286 26 C 5.260153 2.372344 3.616783 2.351836 3.001821 27 C 6.426489 3.621316 2.344723 2.644122 3.617778 28 C 7.587597 4.074733 1.341128 4.027525 4.630723 29 C 7.819127 3.614861 2.345941 4.936182 5.113871 30 C 6.895590 2.344832 3.602874 4.786480 4.696095 31 C 5.579410 1.358923 4.057138 3.673511 3.678874 32 H 7.993262 6.950946 6.759127 4.712334 3.121944 33 H 6.840302 3.482453 4.793492 4.180938 2.135191 34 H 4.183727 4.773008 5.744413 0.973709 3.112954 35 H 2.844943 2.253075 6.207905 3.351840 4.130094 36 H 2.459720 7.191376 10.625095 6.067055 6.835495 37 H 4.432079 8.648887 11.384438 6.598473 7.217915 38 H 6.779740 10.723990 12.708900 7.995666 8.686139 39 H 7.114687 9.685074 9.807771 5.782511 7.296123 40 H 4.911843 7.314575 8.017665 3.610685 5.475906 41 H 6.580306 4.508644 2.587506 2.250825 3.716764 42 H 8.852538 4.506165 2.581160 5.977736 6.078073 43 H 7.320479 2.551361 4.504917 5.751489 5.429501 44 H 4.196329 2.288921 6.091368 3.354740 2.078627 45 H 3.532686 3.809101 6.748722 2.735428 2.036501 46 H 4.195090 4.648390 5.508163 2.566145 5.113196 47 H 3.445518 4.404584 6.596204 3.910436 5.940465 48 H 4.595143 3.503802 4.897253 3.318802 5.240265 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344819 6.324224 0.000000 9 N 8.968350 11.003469 7.624356 0.000000 10 C 1.317314 1.359067 5.620646 9.679214 0.000000 11 C 2.204088 1.315250 5.585598 11.138981 2.084753 12 C 2.426144 3.595908 3.325437 9.942624 3.463160 13 C 3.289158 4.355558 2.954973 9.974301 4.253923 14 C 4.588743 5.855034 2.475421 10.038929 5.689419 15 C 5.697837 6.848646 3.184075 10.375463 6.709032 16 C 4.671091 6.386687 1.298710 8.881522 5.931553 17 C 5.980502 8.012474 2.301881 7.754400 7.296054 18 C 5.149489 7.279610 1.380734 6.857943 6.443149 19 C 8.042896 10.145122 6.484580 1.156607 8.844432 20 C 5.487817 7.721789 2.463364 5.385441 6.688109 21 C 6.400052 8.657600 3.727741 4.825813 7.561168 22 C 7.096774 9.339875 4.870739 3.504418 8.138501 23 C 6.994478 9.175353 5.082222 2.591311 7.925749 24 C 6.163599 8.291350 4.244899 3.508567 7.089134 25 C 5.354372 7.522304 2.866256 4.830107 6.426345 26 C 4.035306 4.310324 4.421680 11.323129 4.634817 27 C 4.397676 4.343961 5.201154 11.523705 4.720560 28 C 5.483289 4.918322 6.549591 12.845050 5.573982 29 C 6.178856 5.427176 7.207826 13.912019 6.274946 30 C 5.927133 5.396173 6.671589 13.755435 6.210136 31 C 4.923233 4.860918 5.338273 12.523497 5.441569 32 H 2.097042 2.149640 6.231685 9.335466 1.080478 33 H 3.231911 2.144166 6.090739 12.101513 3.144947 34 H 3.097250 4.825710 1.979820 8.131796 4.188781 35 H 5.088358 6.133278 3.314788 10.929833 6.140258 36 H 6.853121 8.915450 3.342691 7.703656 8.157374 37 H 6.793106 9.019141 4.065605 5.629777 7.990056 38 H 7.934069 10.162769 5.829616 3.481336 8.947487 39 H 6.407186 8.399911 4.884746 3.489232 7.195697 40 H 4.939913 6.988259 2.515530 5.645365 5.981730 41 H 4.172825 4.360050 4.963715 10.738525 4.484744 42 H 7.122601 6.145875 8.282875 14.917293 7.095998 43 H 6.721955 6.096945 7.418544 14.650070 6.992110 44 H 3.258193 3.982597 4.047736 10.873924 4.127584 45 H 2.496572 4.184042 2.706076 9.111503 3.733001 46 H 5.558112 6.819853 3.003905 9.655196 6.540055 47 H 6.597065 7.853254 3.482982 10.561916 7.675535 48 H 6.056597 6.863736 4.187397 11.335375 6.923916 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334496 1.550798 0.000000 14 C 4.770531 2.548939 1.561377 0.000000 15 C 5.833718 3.914752 2.551586 1.533541 0.000000 16 C 5.428560 2.964187 2.519224 1.504763 2.480711 17 C 7.208547 4.782126 4.815556 3.914737 4.671683 18 C 6.614029 4.348077 4.261782 3.671083 4.357315 19 C 10.191623 8.873508 8.896787 8.913701 9.279507 20 C 7.281343 5.302274 5.264791 4.932393 5.493746 21 C 8.277362 6.342751 6.506322 6.140922 6.780650 22 C 9.124466 7.407570 7.565813 7.335724 7.895828 23 C 9.087093 7.585217 7.594566 7.532237 7.944848 24 C 8.185783 6.738388 6.562761 6.588086 6.884447 25 C 7.236468 5.551688 5.312974 5.228979 5.574898 26 C 3.240396 2.506113 1.523124 2.533792 3.003033 27 C 3.588876 3.563013 2.532740 3.624587 3.675329 28 C 4.245975 4.693984 3.802757 4.770300 4.680478 29 C 4.593822 5.048858 4.341790 5.120553 5.127318 30 C 4.321011 4.365819 3.838950 4.415237 4.667891 31 C 3.654605 3.092137 2.552576 3.115199 3.633722 32 H 3.127005 4.448756 5.181264 6.588328 7.550803 33 H 1.080609 2.864673 3.525249 4.844728 5.852327 34 H 4.228370 2.612889 1.929934 2.536995 3.130268 35 H 4.925139 2.758454 2.164594 1.092145 2.157139 36 H 8.140353 5.745059 5.875919 4.952006 5.670028 37 H 8.551576 6.506964 6.800563 6.305895 7.054921 38 H 9.971334 8.272048 8.529071 8.267963 8.875460 39 H 8.406096 7.188035 6.900411 7.063031 7.226813 40 H 6.671156 5.059844 4.591162 4.600676 4.799926 41 H 3.845425 3.805526 2.729191 3.872220 3.824294 42 H 5.420318 6.093609 5.424310 6.172693 6.096030 43 H 4.995647 5.041196 4.682365 5.083116 5.380582 44 H 2.757670 1.090408 2.183193 2.830077 4.241092 45 H 3.311296 1.089473 2.177593 2.737736 4.172813 46 H 5.962919 4.191638 2.756443 2.160423 1.090823 47 H 6.804436 4.716019 3.505986 2.174094 1.092175 48 H 5.817925 4.242217 2.819473 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227676 1.363744 0.000000 19 C 7.734141 6.611644 5.701355 0.000000 20 C 3.594662 2.534809 1.472624 4.228846 0.000000 21 C 4.717832 3.031815 2.501269 3.717830 1.398058 22 C 5.971163 4.407066 3.771528 2.452555 2.418330 23 C 6.316178 5.201797 4.266667 1.434707 2.794142 24 C 5.532164 4.934311 3.760147 2.454302 2.417464 25 C 4.150513 3.753977 2.484055 3.720369 1.397432 26 C 3.861533 6.242011 5.752541 10.273649 6.754818 27 C 4.881609 7.248095 6.571908 10.538454 7.387212 28 C 6.132603 8.535311 7.922265 11.879579 8.767529 29 C 6.571724 8.977676 8.550294 12.907368 9.545173 30 C 5.856533 8.192227 7.943518 12.700874 9.071471 31 C 4.511844 6.830010 6.585493 11.448802 7.735063 32 H 6.708731 7.883290 6.941320 8.597023 6.968250 33 H 5.715839 7.639335 7.176458 11.125375 7.994725 34 H 2.505669 4.245225 3.222509 7.079042 3.802274 35 H 2.120443 4.264708 4.329262 9.791350 5.697331 36 H 3.491108 1.079132 2.201897 6.600777 2.930565 37 H 4.823585 2.746437 2.724126 4.583341 2.156612 38 H 6.860742 5.074135 4.646182 2.668898 3.401941 39 H 6.173061 5.871989 4.629504 2.672212 3.400688 40 H 3.766195 4.018007 2.680109 4.594712 2.145605 41 H 4.912545 7.164007 6.314247 9.796397 6.944133 42 H 7.637150 10.045069 9.628273 13.928212 10.617635 43 H 6.489898 8.735788 8.628746 13.577620 9.831278 44 H 3.389176 5.145223 4.979009 9.790081 6.073105 45 H 2.551490 3.920245 3.492196 8.027789 4.408031 46 H 2.761951 4.796887 4.202227 8.596091 5.104558 47 H 2.690909 4.480917 4.406194 9.457189 5.600396 48 H 3.434350 5.704193 5.410974 10.255166 6.538533 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780699 2.417882 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019406 9.055873 9.010502 7.906722 6.701337 27 C 8.710579 9.615756 9.373406 8.157575 7.076361 28 C 10.091440 10.999006 10.737175 9.503203 8.444386 29 C 10.829577 11.836171 11.702589 10.526005 9.386862 30 C 10.289390 11.394229 11.422289 10.340517 9.114455 31 C 8.930730 10.057795 10.142689 9.109445 7.852666 32 H 7.748448 8.151279 7.826982 7.044645 6.583071 33 H 9.020279 9.952646 9.971140 9.051093 8.020905 34 H 5.125601 6.001293 5.830374 4.707257 3.532740 35 H 6.794502 8.060675 8.386919 7.530295 6.158584 36 H 2.929827 4.248301 5.263254 5.269904 4.273320 37 H 1.084300 2.132836 3.384504 3.864728 3.394566 38 H 2.146708 1.083868 2.151700 3.398588 3.866358 39 H 3.864562 3.398808 2.151046 1.083880 2.146605 40 H 3.387749 3.865443 3.390615 2.142934 1.082932 41 H 8.287139 9.077859 8.702665 7.433022 6.453066 42 H 11.907870 12.903871 12.743007 11.547205 10.429460 43 H 10.999872 12.156937 12.270464 11.237351 9.979071 44 H 7.031607 8.173762 8.474266 7.697886 6.476082 45 H 5.349058 6.434988 6.719269 5.996057 4.816213 46 H 6.457683 7.444824 7.324530 6.168769 4.938764 47 H 6.796274 7.952844 8.107246 7.141678 5.829028 48 H 7.839925 8.942160 8.942919 7.832002 6.550429 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383716 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375724 2.716025 2.388276 1.381738 32 H 5.611104 5.565254 6.393866 7.183389 7.219609 33 H 3.042751 3.466320 3.851878 3.895574 3.512709 34 H 3.200701 3.615454 4.999271 5.878893 5.635984 35 H 2.748390 4.026713 4.977719 5.028597 4.074110 36 H 7.296484 8.323281 9.605067 10.016834 9.187251 37 H 8.319979 9.150045 10.514227 11.136880 10.472931 38 H 10.033000 10.637611 12.021196 12.827301 12.339082 39 H 8.129685 8.196873 9.492719 10.610145 10.565949 40 H 5.882842 6.142755 7.491888 8.486169 8.306200 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716110 3.950512 4.873477 4.922894 3.996104 45 H 3.453903 4.477313 5.691408 6.104951 5.400438 46 H 3.319557 3.663773 4.763804 5.475651 5.252284 47 H 4.012879 4.735700 5.661617 5.993384 5.440169 48 H 2.672652 3.195710 3.950239 4.277171 3.896942 31 32 33 34 35 31 C 0.000000 32 H 6.483944 0.000000 33 H 3.058020 4.158281 0.000000 34 H 4.434145 4.814128 4.817060 0.000000 35 H 2.805566 7.113619 4.799770 3.531281 0.000000 36 H 7.828597 8.693381 8.580027 5.281656 5.211908 37 H 9.094911 8.248166 9.230008 5.663409 6.806625 38 H 10.988965 8.918047 10.804175 7.026495 8.930658 39 H 9.408804 7.055104 9.294917 4.979396 8.067574 40 H 7.100227 6.208760 7.414100 2.736157 5.613556 41 H 3.363486 5.185987 4.004658 3.177902 4.516097 42 H 3.384171 7.961061 4.657994 6.930640 6.036837 43 H 2.129966 8.021371 4.066500 6.552395 4.538955 44 H 2.769753 5.161916 2.731060 3.613380 2.597054 45 H 4.082218 4.579203 3.808979 2.518555 3.043964 46 H 4.256903 7.273144 6.134726 2.689248 3.057135 47 H 4.448003 8.510542 6.798311 3.945970 2.525970 48 H 3.098762 7.810742 5.669991 3.788958 2.475722 36 37 38 39 40 36 H 0.000000 37 H 2.316722 0.000000 38 H 4.714128 2.460134 0.000000 39 H 6.282414 4.948541 4.291517 0.000000 40 H 4.739754 4.288341 4.949277 2.474889 0.000000 41 H 8.239555 8.838517 10.122281 7.367900 5.472423 42 H 11.080163 12.219757 13.899428 11.591266 9.509676 43 H 9.681026 11.097921 13.068778 11.517247 9.215212 44 H 6.043269 7.052971 8.983028 8.205773 6.032056 45 H 4.831101 5.465683 7.258928 6.561019 4.500024 46 H 5.806035 6.889749 8.470706 6.395579 4.056763 47 H 5.370675 6.979120 8.883893 7.560580 5.167430 48 H 6.700235 8.116083 9.932173 8.098326 5.710593 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441459 5.919375 4.469389 0.000000 45 H 4.560386 7.160309 6.041320 1.774007 0.000000 46 H 3.499775 6.437007 6.087606 4.752843 4.375515 47 H 4.900846 6.914271 6.022185 4.939779 4.826467 48 H 3.547596 5.178810 4.598603 4.434787 4.737021 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338058 0.0735397 0.0655829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1352354161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0941288591 Hartrees. 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-44707.chk" B after Tr= -0.000248 0.000074 -0.000021 Rot= 1.000000 -0.000001 -0.000004 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 6 cycles NFock= 6 Conv=0.53D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000222 -0.000000255 -0.000000296 2 9 -0.000000156 -0.000000148 -0.000000161 3 9 0.000000211 0.000000374 0.000000250 4 8 -0.000000101 -0.000000026 0.000000236 5 7 -0.000000214 0.000000513 0.000000077 6 7 -0.000000385 -0.000000075 0.000000176 7 7 -0.000000300 0.000000712 0.000000203 8 7 -0.000000060 -0.000000268 0.000000257 9 7 -0.000000319 0.000000234 0.000000038 10 6 -0.000000480 -0.000000009 0.000000094 11 6 0.000000035 -0.000000094 0.000000218 12 6 0.000000170 0.000000089 0.000000018 13 6 0.000000109 -0.000000171 0.000000057 14 6 0.000000261 0.000000164 -0.000000412 15 6 0.000000301 -0.000000093 0.000000051 16 6 0.000000149 -0.000000047 -0.000000592 17 6 -0.000000003 -0.000000478 -0.000000398 18 6 0.000000023 0.000000094 -0.000000036 19 6 -0.000000459 0.000000154 -0.000000115 20 6 -0.000000032 -0.000000113 -0.000000049 21 6 -0.000000089 -0.000000337 0.000000115 22 6 0.000000250 -0.000000295 -0.000000249 23 6 -0.000000149 0.000000101 0.000000233 24 6 -0.000000008 0.000000040 0.000000534 25 6 0.000000026 -0.000000024 -0.000000172 26 6 -0.000000067 -0.000000187 0.000000352 27 6 0.000000504 0.000000038 0.000000054 28 6 0.000000298 0.000000369 -0.000000087 29 6 0.000000338 -0.000000005 0.000000015 30 6 0.000000186 0.000000078 -0.000000232 31 6 0.000000052 0.000000400 -0.000000051 32 1 -0.000000269 0.000000348 0.000000422 33 1 -0.000000077 0.000000075 0.000000263 34 1 0.000000215 -0.000000160 -0.000000025 35 1 -0.000000003 -0.000000366 0.000000013 36 1 -0.000000134 -0.000000439 -0.000000304 37 1 -0.000000294 -0.000000242 -0.000000172 38 1 -0.000000321 -0.000000160 -0.000000192 39 1 0.000000017 0.000000203 0.000000105 40 1 0.000000061 0.000000104 0.000000038 41 1 0.000000103 0.000000249 0.000000099 42 1 0.000000257 0.000000126 0.000000168 43 1 0.000000169 -0.000000046 -0.000000050 44 1 -0.000000245 0.000000142 0.000000033 45 1 -0.000000345 -0.000000272 0.000000168 46 1 0.000000356 -0.000000024 -0.000000087 47 1 0.000000277 -0.000000261 -0.000000289 48 1 0.000000363 -0.000000010 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000712 RMS 0.000000237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000613 RMS 0.000000141 Search for a local minimum. Step number 182 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 DE= -1.77D-08 DEPred=-1.79D-08 R= 9.87D-01 Trust test= 9.87D-01 RLast= 1.82D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00006 0.00083 0.00324 0.00396 0.00490 Eigenvalues --- 0.00732 0.00777 0.01108 0.01120 0.01463 Eigenvalues --- 0.01547 0.01705 0.01769 0.01843 0.01884 Eigenvalues --- 0.01966 0.01987 0.02108 0.02156 0.02170 Eigenvalues --- 0.02177 0.02209 0.02235 0.02238 0.02360 Eigenvalues --- 0.02391 0.02413 0.02614 0.02630 0.02816 Eigenvalues --- 0.03215 0.03687 0.03919 0.04238 0.04407 Eigenvalues --- 0.04736 0.04986 0.05102 0.05375 0.05493 Eigenvalues --- 0.05541 0.05603 0.05919 0.06417 0.06739 Eigenvalues --- 0.07385 0.08382 0.08793 0.09205 0.11343 Eigenvalues --- 0.12008 0.13330 0.13653 0.13940 0.14347 Eigenvalues --- 0.14522 0.14921 0.15171 0.15455 0.15590 Eigenvalues --- 0.15727 0.15871 0.15958 0.16050 0.16982 Eigenvalues --- 0.18022 0.18201 0.18740 0.19476 0.19772 Eigenvalues --- 0.20504 0.21335 0.21659 0.22187 0.22196 Eigenvalues --- 0.22399 0.22655 0.23194 0.23438 0.23696 Eigenvalues --- 0.24261 0.24584 0.25059 0.25643 0.26226 Eigenvalues --- 0.26845 0.27584 0.28230 0.29391 0.30267 Eigenvalues --- 0.31677 0.32145 0.32373 0.33187 0.33562 Eigenvalues --- 0.34358 0.34410 0.34655 0.34725 0.35343 Eigenvalues --- 0.35419 0.35547 0.35586 0.35714 0.35887 Eigenvalues --- 0.36009 0.36169 0.36490 0.36667 0.37476 Eigenvalues --- 0.37853 0.38016 0.38439 0.40298 0.40693 Eigenvalues --- 0.41537 0.41991 0.42641 0.43194 0.43584 Eigenvalues --- 0.44319 0.45922 0.46500 0.46994 0.47224 Eigenvalues --- 0.47909 0.48823 0.49279 0.49585 0.51251 Eigenvalues --- 0.51316 0.53499 0.53559 0.55661 0.57725 Eigenvalues --- 0.61263 0.64179 1.27997 Eigenvalue 1 is 6.20D-05 Eigenvector: D33 D35 D34 D36 D38 1 -0.26150 -0.26009 -0.25739 -0.25239 -0.25097 D37 D30 D32 D31 D72 1 -0.24828 -0.23744 -0.23602 -0.23333 -0.16802 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-2.67028949D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.04018 -0.04018 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00030577 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 -0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 0.00000 0.00000 0.00002 0.00002 3.25238 R3 2.56799 0.00000 -0.00000 -0.00001 -0.00001 2.56798 R4 2.53436 -0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 0.00000 0.00000 0.00001 0.00001 2.65096 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55414 -0.00000 0.00000 0.00000 0.00001 2.55415 R8 2.54570 0.00000 -0.00000 -0.00001 -0.00001 2.54569 R9 2.72666 0.00000 -0.00000 0.00002 0.00002 2.72668 R10 2.48936 0.00000 -0.00000 0.00001 0.00001 2.48937 R11 2.56826 0.00000 0.00000 0.00001 0.00001 2.56827 R12 2.48546 -0.00000 -0.00000 -0.00000 -0.00001 2.48546 R13 2.45421 0.00000 0.00000 -0.00000 0.00000 2.45421 R14 2.60921 -0.00000 0.00000 0.00001 0.00001 2.60922 R15 2.18567 -0.00000 0.00000 0.00001 0.00001 2.18568 R16 2.04181 0.00000 -0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 0.00000 -0.00001 -0.00001 2.04205 R18 2.93058 0.00000 -0.00000 -0.00000 -0.00001 2.93058 R19 2.06057 0.00000 -0.00000 -0.00002 -0.00002 2.06055 R20 2.05880 0.00000 -0.00000 -0.00001 -0.00001 2.05879 R21 2.95057 -0.00000 -0.00000 -0.00000 -0.00001 2.95057 R22 2.87829 0.00000 -0.00000 -0.00001 -0.00001 2.87827 R23 2.89797 -0.00000 -0.00000 0.00003 0.00002 2.89800 R24 2.84359 -0.00000 -0.00000 -0.00004 -0.00004 2.84355 R25 2.06386 -0.00000 0.00000 -0.00002 -0.00001 2.06384 R26 2.06136 0.00000 -0.00000 -0.00001 -0.00001 2.06135 R27 2.06391 0.00000 -0.00000 0.00002 0.00002 2.06393 R28 2.06258 0.00000 -0.00000 0.00000 0.00000 2.06258 R29 2.57710 -0.00000 -0.00000 -0.00001 -0.00001 2.57710 R30 2.03926 0.00000 0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 -0.00000 -0.00000 -0.00001 -0.00001 2.78284 R32 2.71120 -0.00000 -0.00000 0.00001 0.00001 2.71122 R33 2.64195 0.00000 -0.00000 0.00001 0.00001 2.64195 R34 2.64076 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 -0.00000 -0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 -0.00000 -0.00000 0.00002 0.00002 2.64088 R38 2.04821 -0.00000 -0.00000 0.00001 0.00001 2.04822 R39 2.63929 -0.00000 -0.00000 0.00002 0.00002 2.63931 R40 2.61616 0.00000 -0.00000 0.00000 0.00000 2.61617 R41 2.04824 -0.00000 -0.00000 0.00001 0.00001 2.04824 R42 2.04645 -0.00000 0.00000 -0.00000 0.00000 2.04645 R43 2.62958 0.00000 -0.00000 0.00002 0.00001 2.62959 R44 2.63054 0.00000 -0.00000 -0.00001 -0.00001 2.63053 R45 2.61577 0.00000 -0.00000 0.00001 0.00001 2.61578 R46 2.04317 -0.00000 -0.00000 0.00000 0.00000 2.04318 R47 2.61484 -0.00000 0.00000 0.00001 0.00001 2.61485 R48 2.62515 -0.00000 0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04715 -0.00000 0.00000 -0.00001 -0.00001 2.04714 A1 1.55983 -0.00000 0.00000 -0.00001 -0.00001 1.55983 A2 1.87130 0.00000 0.00000 -0.00000 0.00000 1.87130 A3 1.91139 0.00000 -0.00000 0.00002 0.00001 1.91140 A4 2.10248 -0.00000 -0.00000 -0.00001 -0.00001 2.10248 A5 2.26616 0.00000 0.00000 -0.00001 -0.00000 2.26615 A6 1.78736 -0.00000 0.00000 -0.00002 -0.00002 1.78734 A7 1.78767 -0.00000 0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 0.00000 0.00000 -0.00000 -0.00000 1.96259 A9 2.00995 0.00000 -0.00000 0.00001 0.00001 2.00996 A10 2.12365 -0.00000 -0.00000 -0.00001 -0.00001 2.12364 A11 2.14956 -0.00000 0.00000 0.00000 0.00000 2.14957 A12 1.92835 0.00000 0.00000 -0.00000 0.00000 1.92835 A13 2.14303 -0.00000 -0.00000 -0.00001 -0.00001 2.14302 A14 2.21180 -0.00000 -0.00000 0.00001 0.00001 2.21181 A15 1.95291 -0.00000 0.00000 -0.00001 -0.00001 1.95291 A16 1.91093 -0.00000 -0.00000 -0.00002 -0.00002 1.91091 A17 1.85398 0.00000 -0.00000 0.00002 0.00002 1.85400 A18 1.92479 0.00000 -0.00000 0.00002 0.00002 1.92481 A19 1.91806 -0.00000 0.00000 -0.00001 -0.00001 1.91805 A20 1.90135 -0.00000 0.00000 0.00000 0.00000 1.90136 A21 1.91807 -0.00000 0.00000 -0.00003 -0.00002 1.91804 A22 1.92542 -0.00000 0.00000 -0.00002 -0.00002 1.92540 A23 1.86601 0.00000 -0.00000 0.00002 0.00001 1.86603 A24 1.91940 0.00000 -0.00000 0.00008 0.00007 1.91947 A25 1.90637 -0.00000 0.00000 -0.00001 -0.00001 1.90637 A26 1.92782 -0.00000 0.00000 -0.00004 -0.00004 1.92779 A27 1.93838 -0.00000 0.00000 -0.00001 -0.00001 1.93837 A28 1.92828 0.00000 0.00000 0.00001 0.00001 1.92829 A29 1.88523 0.00000 0.00000 0.00004 0.00004 1.88527 A30 1.91051 -0.00000 -0.00000 -0.00000 -0.00001 1.91050 A31 1.90815 0.00000 -0.00000 -0.00001 -0.00001 1.90814 A32 1.89248 -0.00000 0.00000 -0.00002 -0.00002 1.89246 A33 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A34 1.93145 0.00000 -0.00000 0.00001 0.00001 1.93146 A35 1.93000 -0.00000 0.00000 -0.00002 -0.00002 1.92998 A36 1.90149 -0.00000 -0.00000 0.00001 0.00001 1.90150 A37 1.89358 0.00000 0.00000 0.00000 0.00001 1.89358 A38 1.89263 -0.00000 -0.00000 -0.00000 -0.00000 1.89262 A39 1.98376 -0.00000 -0.00000 0.00001 0.00001 1.98378 A40 2.13780 -0.00000 0.00000 -0.00001 -0.00001 2.13780 A41 2.16148 0.00000 -0.00000 -0.00000 -0.00000 2.16147 A42 1.92862 0.00000 0.00000 0.00001 0.00001 1.92862 A43 2.11514 -0.00000 0.00000 0.00002 0.00002 2.11516 A44 2.23918 -0.00000 -0.00000 -0.00002 -0.00002 2.23916 A45 1.98988 -0.00000 -0.00000 -0.00001 -0.00001 1.98987 A46 2.08302 0.00000 -0.00000 -0.00000 -0.00001 2.08302 A47 2.21023 -0.00000 0.00000 0.00001 0.00001 2.21024 A48 2.11537 -0.00000 0.00000 -0.00001 -0.00001 2.11536 A49 2.09193 0.00000 -0.00000 0.00001 0.00000 2.09193 A50 2.07588 -0.00000 0.00000 0.00001 0.00001 2.07589 A51 2.10804 -0.00000 -0.00000 0.00000 0.00000 2.10804 A52 2.09622 -0.00000 -0.00000 0.00000 0.00000 2.09622 A53 2.07874 0.00000 0.00000 -0.00000 -0.00000 2.07874 A54 2.09142 0.00000 -0.00000 -0.00001 -0.00001 2.09141 A55 2.10213 -0.00000 -0.00000 0.00001 0.00000 2.10213 A56 2.08959 0.00000 0.00000 0.00000 0.00000 2.08960 A57 2.09402 -0.00000 0.00000 0.00000 0.00000 2.09402 A58 2.09750 0.00000 -0.00000 -0.00000 -0.00001 2.09750 A59 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A60 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A61 2.08973 0.00000 0.00000 -0.00001 -0.00001 2.08972 A62 2.10055 -0.00000 -0.00000 0.00001 0.00001 2.10056 A63 2.10640 -0.00000 -0.00000 0.00000 -0.00000 2.10640 A64 2.08099 0.00000 -0.00000 0.00000 0.00000 2.08100 A65 2.09578 0.00000 0.00000 -0.00000 -0.00000 2.09578 A66 2.10508 -0.00000 0.00000 -0.00000 -0.00000 2.10508 A67 2.13234 0.00000 -0.00000 -0.00001 -0.00001 2.13233 A68 2.04530 -0.00000 0.00000 0.00001 0.00001 2.04531 A69 2.09118 0.00000 0.00000 -0.00001 -0.00001 2.09117 A70 2.09001 -0.00000 -0.00000 0.00001 0.00001 2.09002 A71 2.10194 0.00000 0.00000 -0.00000 -0.00000 2.10194 A72 2.07174 0.00000 -0.00000 0.00000 0.00000 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0.00001 0.00001 -0.00176 D115 -0.00148 0.00000 -0.00000 0.00002 0.00002 -0.00147 D116 3.13816 0.00000 0.00000 0.00001 0.00001 3.13817 D117 -0.00055 -0.00000 0.00000 -0.00001 -0.00001 -0.00056 D118 3.14123 -0.00000 0.00000 -0.00001 -0.00001 3.14122 D119 -3.14015 -0.00000 -0.00000 -0.00001 -0.00001 -3.14016 D120 0.00162 -0.00000 -0.00000 0.00000 0.00000 0.00162 D121 3.13450 0.00000 -0.00000 0.00003 0.00003 3.13452 D122 0.00166 -0.00000 0.00000 0.00000 0.00000 0.00166 D123 -0.00727 0.00000 -0.00000 0.00002 0.00002 -0.00725 D124 -3.14011 -0.00000 0.00000 -0.00001 -0.00001 -3.14012 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001561 0.000006 NO RMS Displacement 0.000306 0.000004 NO Predicted change in Energy=-9.418503D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003785 7.876399 6.630915 2 9 0 -2.037135 10.798946 2.860106 3 9 0 2.341840 9.517260 -0.057674 4 8 0 1.068406 8.393969 4.422302 5 7 0 1.132709 11.115881 5.112679 6 7 0 2.111657 10.809411 5.992766 7 7 0 2.806815 12.409508 4.557055 8 7 0 -0.505635 7.375373 6.474929 9 7 0 3.790122 4.383367 12.017924 10 6 0 3.088276 11.611172 5.620310 11 6 0 1.572119 12.064527 4.263135 12 6 0 -0.112467 10.386889 5.120434 13 6 0 -0.073926 9.166339 4.164537 14 6 0 -1.363317 8.304913 4.347033 15 6 0 -1.347154 7.085004 3.417869 16 6 0 -1.492564 7.846358 5.774363 17 6 0 -2.215756 7.206284 8.006447 18 6 0 -0.890270 7.012950 7.750528 19 6 0 3.003349 4.832381 11.298811 20 6 0 0.112336 6.461190 8.677320 21 6 0 -0.129391 6.399579 10.052946 22 6 0 0.812281 5.864989 10.914052 23 6 0 2.024289 5.386871 10.408651 24 6 0 2.280204 5.453760 9.037264 25 6 0 1.330304 5.986969 8.182874 26 6 0 0.038650 9.658126 2.727402 27 6 0 1.154859 9.346415 1.957180 28 6 0 1.256928 9.832275 0.665065 29 6 0 0.282941 10.631563 0.093079 30 6 0 -0.835851 10.950899 0.852104 31 6 0 -0.934729 10.461810 2.140598 32 1 0 4.037426 11.626955 6.136354 33 1 0 0.962976 12.461898 3.463916 34 1 0 0.964570 8.014122 5.312833 35 1 0 -2.224954 8.931307 4.106249 36 1 0 -2.763636 6.975158 8.906965 37 1 0 -1.055010 6.790479 10.460537 38 1 0 0.620346 5.822568 11.979949 39 1 0 3.222370 5.085861 8.647681 40 1 0 1.524126 6.036066 7.118559 41 1 0 1.941856 8.734683 2.376009 42 1 0 0.406931 10.991560 -0.920764 43 1 0 -1.633127 11.572318 0.462580 44 1 0 -0.927819 11.056679 4.845575 45 1 0 -0.261765 10.050242 6.145771 46 1 0 -0.449521 6.493787 3.603893 47 1 0 -2.225754 6.459007 3.588328 48 1 0 -1.344486 7.398943 2.372525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867720 0.000000 3 F 8.718105 5.415864 0.000000 4 O 4.661394 4.227145 4.790992 0.000000 5 N 5.468992 3.901596 5.545280 2.808835 0.000000 6 N 5.931066 5.198668 6.191160 3.064162 1.351597 7 N 7.655916 5.379349 5.465988 4.377760 2.187423 8 N 2.552668 5.208963 7.441148 2.780003 4.304799 9 N 9.347637 12.608815 13.201304 9.010335 10.003549 10 C 7.216860 5.877779 6.097633 3.983151 2.080203 11 C 6.639706 4.073930 5.074488 3.708376 1.347121 12 C 4.116289 2.997202 5.795919 2.419417 1.442898 13 C 4.041169 2.867252 4.877103 1.402826 2.481059 14 C 2.844447 2.980802 5.882127 2.434517 3.836391 15 C 3.700594 3.818448 5.621739 2.925270 5.026935 16 C 1.737347 4.184164 7.176853 2.947289 4.244958 17 C 1.721085 6.278850 9.546850 5.004239 5.905172 18 C 2.542838 6.290095 8.813972 4.101306 5.280599 19 C 8.193959 11.498614 12.302659 7.982185 9.013872 20 C 3.987581 7.568114 9.518948 4.770208 5.950964 21 C 4.706743 8.644701 10.865153 6.092328 6.945692 22 C 6.078930 9.865554 11.664364 6.971668 7.831377 23 C 6.763916 10.137369 11.256327 6.767032 7.852629 24 C 6.291283 9.239466 9.961613 5.604566 6.984177 25 C 4.976229 7.926325 9.021795 4.472599 5.980876 26 C 5.260074 2.372333 3.616791 2.351845 3.001927 27 C 6.426435 3.621319 2.344728 2.644136 3.617827 28 C 7.587523 4.074740 1.341126 4.027543 4.630804 29 C 7.819002 3.614859 2.345946 4.936188 5.114005 30 C 6.895443 2.344833 3.602879 4.786480 4.696269 31 C 5.579273 1.358916 4.057151 3.673511 3.679045 32 H 7.993117 6.951237 6.759571 4.712245 3.121936 33 H 6.840459 3.482910 4.793094 4.180629 2.135180 34 H 4.183797 4.772981 5.744444 0.973709 3.112754 35 H 2.844881 2.253048 6.207834 3.351841 4.130275 36 H 2.459738 7.191222 10.625108 6.067105 6.835473 37 H 4.432037 8.648638 11.384494 6.598512 7.217673 38 H 6.779728 10.723716 12.708999 7.995679 8.685682 39 H 7.114735 9.684924 9.807947 5.782471 7.295482 40 H 4.911884 7.314508 8.017836 3.610705 5.475517 41 H 6.580292 4.508647 2.587514 2.250848 3.716744 42 H 8.852405 4.506166 2.581155 5.977740 6.078210 43 H 7.320306 2.551364 4.504918 5.751485 5.429697 44 H 4.196577 2.288907 6.091169 3.354713 2.078612 45 H 3.532653 3.808950 6.748745 2.735496 2.036522 46 H 4.195086 4.648454 5.508190 2.566045 5.113085 47 H 3.445529 4.404652 6.596147 3.910381 5.940488 48 H 4.595120 3.503929 4.897156 3.318691 5.240283 6 7 8 9 10 6 N 0.000000 7 N 2.259385 0.000000 8 N 4.344573 6.324008 0.000000 9 N 8.967375 11.002291 7.624331 0.000000 10 C 1.317319 1.359070 5.620370 9.677976 0.000000 11 C 2.204096 1.315247 5.585450 11.138065 2.084751 12 C 2.426153 3.595913 3.325427 9.942226 3.463164 13 C 3.289206 4.355558 2.954969 9.974136 4.253940 14 C 4.588724 5.855067 2.475400 10.038876 5.689399 15 C 5.697778 6.848617 3.184035 10.375519 6.708948 16 C 4.670952 6.386614 1.298710 8.881505 5.931413 17 C 5.980296 8.012370 2.301881 7.754443 7.295851 18 C 5.149214 7.279392 1.380741 6.857948 6.442849 19 C 8.042022 10.144099 6.484567 1.156611 8.843336 20 C 5.487362 7.721353 2.463361 5.385452 6.687589 21 C 6.399529 8.657099 3.727726 4.825851 7.560578 22 C 7.096107 9.339181 4.870726 3.504466 8.137719 23 C 6.993684 9.174473 5.082206 2.591322 7.924784 24 C 6.162822 8.290479 4.244886 3.508550 7.088179 25 C 5.353787 7.521680 2.866254 4.830099 6.425641 26 C 4.035520 4.310508 4.421670 11.323004 4.635033 27 C 4.397928 4.344059 5.201183 11.523672 4.720778 28 C 5.483590 4.918523 6.549620 12.845041 5.574295 29 C 6.179170 5.427533 7.207817 13.911944 6.275334 30 C 5.927413 5.396593 6.671550 13.755277 6.210517 31 C 4.923463 4.861270 5.338224 12.523308 5.441874 32 H 2.097041 2.149647 6.231371 9.334002 1.080480 33 H 3.231913 2.144164 6.090628 12.100681 3.144944 34 H 3.097056 4.825400 1.979892 8.131690 4.188488 35 H 5.088459 6.133499 3.314760 10.929753 6.140397 36 H 6.852921 8.915369 3.342685 7.703713 8.157181 37 H 6.792686 9.018774 4.065586 5.629827 7.989600 38 H 7.933408 10.162075 5.829604 3.481411 8.946710 39 H 6.406347 8.398911 4.884745 3.489180 7.194626 40 H 4.939375 6.987658 2.515538 5.645346 5.981064 41 H 4.173040 4.359984 4.963776 10.738555 4.484859 42 H 7.122932 6.146260 8.282865 14.917233 7.096420 43 H 6.722231 6.097434 7.418485 14.649868 6.992520 44 H 3.258159 3.982572 4.047845 10.873576 4.127554 45 H 2.496573 4.184057 2.706057 9.111171 3.733013 46 H 5.557963 6.819678 3.003862 9.655277 6.539845 47 H 6.597005 7.853257 3.482958 10.562061 7.675459 48 H 6.056597 6.863763 4.187355 11.335414 6.923898 11 12 13 14 15 11 C 0.000000 12 C 2.527303 0.000000 13 C 3.334468 1.550796 0.000000 14 C 4.770589 2.548999 1.561374 0.000000 15 C 5.833719 3.914796 2.551584 1.533553 0.000000 16 C 5.428539 2.964218 2.519211 1.504742 2.480699 17 C 7.208530 4.782170 4.815551 3.914709 4.671641 18 C 6.613901 4.348084 4.261788 3.671065 4.357277 19 C 10.190833 8.873174 8.896667 8.913667 9.279570 20 C 7.281029 5.302178 5.264764 4.932368 5.493731 21 C 8.276997 6.342602 6.506258 6.140872 6.780634 22 C 9.123941 7.407344 7.565727 7.335679 7.895843 23 C 9.086413 7.584929 7.594462 7.532201 7.944892 24 C 8.185104 6.738116 6.562671 6.588064 6.884496 25 C 7.235989 5.551525 5.312936 5.228971 5.574920 26 C 3.240490 2.506100 1.523117 2.533752 3.003024 27 C 3.588825 3.562987 2.532738 3.624546 3.675277 28 C 4.245987 4.693949 3.802755 4.770263 4.680457 29 C 4.593989 5.048812 4.341774 5.120506 5.127331 30 C 4.321299 4.365779 3.838931 4.415199 4.667947 31 C 3.654881 3.092110 2.552558 3.115164 3.633777 32 H 3.127004 4.448761 5.181304 6.588297 7.550707 33 H 1.080607 2.864663 3.525158 4.844797 5.852334 34 H 4.228091 2.612862 1.929938 2.537004 3.130210 35 H 4.925388 2.758603 2.164616 1.092138 2.157136 36 H 8.140369 5.745122 5.875921 4.951982 5.669979 37 H 8.551326 6.506863 6.800505 6.305831 7.054876 38 H 9.970814 8.271819 8.528979 8.267911 8.875472 39 H 8.405316 7.187733 6.900322 7.063030 7.226898 40 H 6.670689 5.059704 4.591147 4.600690 4.799961 41 H 3.845232 3.805509 2.729200 3.872183 3.824199 42 H 5.420492 6.093559 5.424291 6.172644 6.096043 43 H 4.996008 5.041156 4.682342 5.083080 5.380660 44 H 2.757659 1.090397 2.183193 2.830268 4.241273 45 H 3.311312 1.089467 2.177581 2.737709 4.172788 46 H 5.962782 4.191628 2.756434 2.160430 1.090819 47 H 6.804488 4.716099 3.505999 2.174121 1.092184 48 H 5.817961 4.242251 2.819454 2.172514 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432057 0.000000 18 C 2.227679 1.363740 0.000000 19 C 7.734133 6.611667 5.701356 0.000000 20 C 3.594657 2.534808 1.472618 4.228851 0.000000 21 C 4.717805 3.031806 2.501257 3.717842 1.398061 22 C 5.971142 4.407068 3.771522 2.452570 2.418335 23 C 6.316166 5.201810 4.266662 1.434714 2.794142 24 C 5.532163 4.934327 3.760142 2.454311 2.417463 25 C 4.150522 3.753985 2.484051 3.720378 1.397429 26 C 3.861488 6.241970 5.752533 10.273573 6.754803 27 C 4.881588 7.248092 6.571947 10.538476 7.387264 28 C 6.132577 8.535295 7.922300 11.879625 8.767585 29 C 6.571664 8.977606 8.550280 12.907345 9.545172 30 C 5.856456 8.192124 7.943466 12.700763 9.071414 31 C 4.511764 6.829909 6.585432 11.448658 7.734988 32 H 6.708557 7.883011 6.940949 8.595726 6.967637 33 H 5.715860 7.639398 7.176391 11.124667 7.994478 34 H 2.505726 4.245308 3.222597 7.078985 3.802325 35 H 2.120404 4.264661 4.329231 9.791287 5.697289 36 H 3.491105 1.079131 2.201880 6.600798 2.930549 37 H 4.823543 2.746413 2.724112 4.583354 2.156616 38 H 6.860715 5.074137 4.646178 2.668918 3.401951 39 H 6.173079 5.872018 4.629510 2.672211 3.400694 40 H 3.766223 4.018018 2.680110 4.594721 2.145604 41 H 4.912552 7.164047 6.314329 9.796485 6.944237 42 H 7.637087 10.044993 9.628258 13.928204 10.617639 43 H 6.489806 8.735653 8.628665 13.577465 9.831187 44 H 3.389358 5.145429 4.979147 9.789802 6.073115 45 H 2.551454 3.920242 3.492192 8.027506 4.407946 46 H 2.761942 4.796845 4.202186 8.596182 5.104548 47 H 2.690921 4.480881 4.406163 9.457323 5.600402 48 H 3.434328 5.704148 5.410935 10.255218 6.538513 21 22 23 24 25 21 C 0.000000 22 C 1.383487 0.000000 23 C 2.406333 1.397494 0.000000 24 C 2.780707 2.417900 1.396663 0.000000 25 C 2.407930 2.782546 2.407450 1.384415 0.000000 26 C 8.019349 9.055806 9.010437 7.906682 6.701339 27 C 8.710600 9.615780 9.373433 8.157620 7.076434 28 C 10.091461 10.999037 10.737222 9.503274 8.444479 29 C 10.829526 11.836125 11.702568 10.526023 9.386906 30 C 10.289270 11.394104 11.422188 10.340463 9.114440 31 C 8.930595 10.057648 10.142558 9.109356 7.852622 32 H 7.747742 8.150350 7.825847 7.043539 6.582264 33 H 9.019994 9.952208 9.970543 9.050486 8.020486 34 H 5.125639 6.001301 5.830336 4.707201 3.532740 35 H 6.794427 8.060600 8.386856 7.530252 6.158560 36 H 2.929813 4.248300 5.263263 5.269910 4.273309 37 H 1.084299 2.132834 3.384507 3.864736 3.394570 38 H 2.146716 1.083871 2.151712 3.398609 3.866374 39 H 3.864574 3.398825 2.151052 1.083883 2.146615 40 H 3.387755 3.865456 3.390622 2.142934 1.082932 41 H 8.287227 9.077954 8.702756 7.433119 6.453185 42 H 11.907822 12.903832 12.742999 11.547238 10.429514 43 H 10.999707 12.156763 12.270321 11.237265 9.979027 44 H 7.031556 8.173616 8.474048 7.697687 6.476006 45 H 5.348913 6.434782 6.719019 5.995831 4.816084 46 H 6.457681 7.444861 7.324598 6.168840 4.938796 47 H 6.796289 7.952907 8.107350 7.141784 5.829083 48 H 7.839901 8.942166 8.942952 7.832041 6.550445 26 27 28 29 30 26 C 0.000000 27 C 1.391520 0.000000 28 C 2.401617 1.384211 0.000000 29 C 2.819027 2.426256 1.383719 0.000000 30 C 2.439827 2.785406 2.380342 1.389169 0.000000 31 C 1.392017 2.375737 2.716040 2.388278 1.381738 32 H 5.611369 5.565568 6.394299 7.183880 7.220054 33 H 3.042691 3.466021 3.851609 3.895525 3.512899 34 H 3.200708 3.615469 4.999290 5.878898 5.635980 35 H 2.748343 4.026655 4.977650 5.028513 4.074042 36 H 7.296446 8.323279 9.605050 10.016762 9.187146 37 H 8.319909 9.150050 10.514222 11.136796 10.472780 38 H 10.032921 10.637626 12.021214 12.827234 12.338931 39 H 8.129661 8.196933 9.492817 10.610196 10.565928 40 H 5.882875 6.142850 7.492009 8.486254 8.306234 41 H 2.144392 1.081202 2.145033 3.400283 3.866466 42 H 3.901639 3.398302 2.140394 1.082982 2.165461 43 H 3.404172 3.867989 3.379521 2.166303 1.083300 44 H 2.716003 3.950365 4.873290 4.922691 3.995930 45 H 3.453875 4.477331 5.691404 6.104893 5.400340 46 H 3.319576 3.663767 4.763841 5.475719 5.252374 47 H 4.012864 4.735643 5.661580 5.993375 5.440207 48 H 2.672622 3.195605 3.950175 4.277175 3.897022 31 32 33 34 35 31 C 0.000000 32 H 6.484285 0.000000 33 H 3.058236 4.158281 0.000000 34 H 4.434138 4.813854 4.816763 0.000000 35 H 2.805513 7.113737 4.800059 3.531308 0.000000 36 H 7.828497 8.693097 8.580136 5.281738 5.211868 37 H 9.094753 8.247604 9.229842 5.663468 6.806533 38 H 10.988796 8.917115 10.803745 7.026510 8.930573 39 H 9.408742 7.053863 9.294202 4.979316 8.067552 40 H 7.100230 6.208015 7.413678 2.736139 5.613558 41 H 3.363499 5.186217 4.004232 3.177928 4.516049 42 H 3.384172 7.961604 4.657949 6.930644 6.036747 43 H 2.129961 8.021837 4.066832 6.552384 4.538890 44 H 2.769624 5.161878 2.731067 3.613395 2.597378 45 H 4.082117 4.579209 3.808992 2.518624 3.043975 46 H 4.256978 7.272927 6.134581 2.689154 3.057127 47 H 4.448045 8.510437 6.798395 3.945943 2.525967 48 H 3.098846 7.810728 5.670012 3.788878 2.475715 36 37 38 39 40 36 H 0.000000 37 H 2.316699 0.000000 38 H 4.714130 2.460138 0.000000 39 H 6.282431 4.948551 4.291536 0.000000 40 H 4.739745 4.288345 4.949294 2.474901 0.000000 41 H 8.239597 8.838593 10.122374 7.368004 5.472551 42 H 11.080083 12.219672 13.899367 11.591337 9.509772 43 H 9.680887 11.097719 13.068571 11.517198 9.215226 44 H 6.043503 7.052974 8.982874 8.205532 6.032002 45 H 4.831117 5.465574 7.258717 6.560780 4.499926 46 H 5.805981 6.889718 8.470742 6.395689 4.056805 47 H 5.370626 6.979095 8.883954 7.560729 5.167495 48 H 6.700186 8.116032 9.932176 8.098401 5.710622 41 42 43 44 45 41 H 0.000000 42 H 4.279977 0.000000 43 H 4.949130 2.532342 0.000000 44 H 4.441335 5.919161 4.469227 0.000000 45 H 4.560455 7.160248 6.041193 1.773994 0.000000 46 H 3.499714 6.437079 6.087712 4.752949 4.375474 47 H 4.900754 6.914259 6.022247 4.940030 4.826463 48 H 3.547430 5.178814 4.598724 4.434932 4.736989 46 47 48 46 H 0.000000 47 H 1.776641 0.000000 48 H 1.771027 1.771522 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338056 0.0735436 0.0655835 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1450789379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.1039723235 Hartrees. 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-44707.chk" B after Tr= 0.000072 -0.000037 0.000068 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.89D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001828 -0.000005637 0.000004706 2 9 -0.000003051 0.000003075 0.000001484 3 9 -0.000000101 0.000000237 -0.000000324 4 8 0.000000300 -0.000000581 0.000000312 5 7 -0.000012794 -0.000009271 0.000008179 6 7 0.000004623 0.000001330 -0.000013343 7 7 0.000007165 -0.000007228 -0.000000276 8 7 -0.000001589 -0.000000791 0.000003491 9 7 -0.000010043 0.000002024 -0.000004578 10 6 -0.000004217 0.000008702 0.000010864 11 6 -0.000000846 -0.000001499 -0.000001345 12 6 0.000004383 0.000001549 -0.000001856 13 6 0.000002980 -0.000005372 -0.000004676 14 6 -0.000000992 -0.000003376 -0.000003163 15 6 -0.000005277 0.000004023 0.000000489 16 6 0.000002456 -0.000005587 0.000007476 17 6 -0.000002994 -0.000001147 -0.000000120 18 6 0.000000570 0.000006786 -0.000008527 19 6 0.000008621 0.000002959 -0.000000223 20 6 -0.000000418 0.000000955 0.000004557 21 6 0.000001957 -0.000004994 0.000000178 22 6 0.000006177 -0.000001828 -0.000004481 23 6 -0.000005409 -0.000002811 0.000000545 24 6 -0.000001088 -0.000003696 0.000008401 25 6 0.000004723 0.000003877 0.000000901 26 6 0.000013272 -0.000000498 -0.000001203 27 6 -0.000003406 0.000003642 -0.000001914 28 6 -0.000003575 -0.000000831 0.000004769 29 6 0.000004593 -0.000000932 0.000000327 30 6 -0.000000518 -0.000000997 0.000000503 31 6 0.000003331 -0.000001675 -0.000005691 32 1 -0.000000207 -0.000000091 -0.000001635 33 1 -0.000001909 0.000002937 0.000000097 34 1 -0.000000548 0.000000772 -0.000000594 35 1 -0.000000919 0.000005134 -0.000002574 36 1 -0.000001936 0.000002015 0.000000008 37 1 -0.000000640 0.000000612 -0.000000426 38 1 0.000000407 0.000000400 -0.000002380 39 1 -0.000002540 0.000000940 0.000000255 40 1 -0.000000772 -0.000001304 0.000000045 41 1 -0.000000833 0.000001091 0.000000560 42 1 -0.000000328 0.000001371 -0.000001129 43 1 -0.000001495 0.000001210 -0.000001446 44 1 -0.000008260 0.000001974 -0.000000710 45 1 0.000001883 0.000001229 0.000004742 46 1 0.000001954 -0.000001616 0.000000149 47 1 0.000004778 0.000004302 0.000000310 48 1 0.000000699 -0.000001385 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013343 RMS 0.000004029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011963 RMS 0.000002619 Search for a local minimum. Step number 183 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 DE= 6.50D-09 DEPred=-9.42D-11 R=-6.90D+01 Trust test=-6.90D+01 RLast= 8.74D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00133 0.00236 0.00293 0.00351 0.00377 Eigenvalues --- 0.00703 0.00732 0.00971 0.01331 0.01447 Eigenvalues --- 0.01633 0.01723 0.01734 0.01858 0.01912 Eigenvalues --- 0.01965 0.01986 0.02093 0.02117 0.02172 Eigenvalues --- 0.02197 0.02212 0.02227 0.02237 0.02333 Eigenvalues --- 0.02379 0.02407 0.02506 0.02629 0.02715 Eigenvalues --- 0.03223 0.03749 0.04009 0.04148 0.04685 Eigenvalues --- 0.04773 0.04832 0.04881 0.05359 0.05472 Eigenvalues --- 0.05523 0.05669 0.05929 0.06505 0.07051 Eigenvalues --- 0.07658 0.08227 0.08846 0.09218 0.11592 Eigenvalues --- 0.12496 0.13340 0.13664 0.14321 0.14444 Eigenvalues --- 0.14678 0.14911 0.15301 0.15490 0.15652 Eigenvalues --- 0.15760 0.15862 0.16028 0.16096 0.17262 Eigenvalues --- 0.17560 0.18491 0.19027 0.19550 0.20083 Eigenvalues --- 0.20426 0.21401 0.21568 0.22090 0.22233 Eigenvalues --- 0.22496 0.22718 0.23207 0.23374 0.23549 Eigenvalues --- 0.24201 0.24701 0.24987 0.25516 0.26547 Eigenvalues --- 0.26942 0.27949 0.28541 0.29309 0.29837 Eigenvalues --- 0.30871 0.32386 0.32804 0.33370 0.34236 Eigenvalues --- 0.34385 0.34473 0.34609 0.35092 0.35380 Eigenvalues --- 0.35526 0.35589 0.35599 0.35792 0.35829 Eigenvalues --- 0.36043 0.36248 0.36549 0.36770 0.37468 Eigenvalues --- 0.37698 0.38049 0.38567 0.40116 0.40890 Eigenvalues --- 0.41358 0.41884 0.42911 0.42999 0.43648 Eigenvalues --- 0.44716 0.45927 0.46430 0.47010 0.47352 Eigenvalues --- 0.47884 0.48889 0.49353 0.49684 0.51004 Eigenvalues --- 0.51494 0.53389 0.53750 0.55063 0.56892 Eigenvalues --- 0.60548 0.63943 1.28123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-6.94821997D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.04009 1.04009 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027467 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 0.00000 0.00001 3.28312 R2 3.25238 -0.00000 -0.00002 0.00000 -0.00002 3.25236 R3 2.56798 0.00000 0.00002 -0.00000 0.00001 2.56799 R4 2.53436 -0.00000 0.00000 -0.00000 0.00000 2.53436 R5 2.65096 -0.00000 -0.00001 0.00000 -0.00001 2.65095 R6 1.84004 -0.00000 -0.00000 -0.00000 -0.00000 1.84004 R7 2.55415 -0.00000 -0.00001 0.00000 -0.00001 2.55414 R8 2.54569 0.00000 0.00001 -0.00000 0.00001 2.54570 R9 2.72668 -0.00001 -0.00002 0.00000 -0.00002 2.72666 R10 2.48937 -0.00000 -0.00001 0.00000 -0.00001 2.48936 R11 2.56827 -0.00000 -0.00001 0.00000 -0.00001 2.56827 R12 2.48546 0.00001 0.00001 -0.00000 0.00001 2.48546 R13 2.45421 -0.00000 -0.00000 -0.00000 -0.00000 2.45421 R14 2.60922 -0.00000 -0.00001 0.00000 -0.00001 2.60921 R15 2.18568 -0.00001 -0.00001 -0.00000 -0.00001 2.18567 R16 2.04181 -0.00000 -0.00000 0.00000 -0.00000 2.04181 R17 2.04205 0.00000 0.00001 -0.00000 0.00000 2.04206 R18 2.93058 0.00000 0.00001 0.00000 0.00001 2.93059 R19 2.06055 0.00001 0.00002 0.00000 0.00002 2.06057 R20 2.05879 0.00000 0.00001 0.00000 0.00001 2.05881 R21 2.95057 -0.00000 0.00001 -0.00000 0.00000 2.95057 R22 2.87827 0.00001 0.00001 -0.00000 0.00001 2.87829 R23 2.89800 -0.00001 -0.00002 0.00000 -0.00002 2.89797 R24 2.84355 0.00001 0.00004 -0.00000 0.00004 2.84359 R25 2.06384 0.00000 0.00001 -0.00000 0.00001 2.06386 R26 2.06135 0.00000 0.00001 -0.00000 0.00001 2.06136 R27 2.06393 -0.00001 -0.00002 0.00000 -0.00002 2.06391 R28 2.06258 0.00000 -0.00000 0.00000 -0.00000 2.06258 R29 2.57710 0.00000 0.00001 -0.00000 0.00001 2.57710 R30 2.03926 0.00000 0.00000 -0.00000 0.00000 2.03926 R31 2.78284 0.00000 0.00001 0.00000 0.00001 2.78286 R32 2.71122 -0.00001 -0.00001 -0.00000 -0.00001 2.71120 R33 2.64195 -0.00000 -0.00001 0.00000 -0.00000 2.64195 R34 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R35 2.61441 -0.00000 -0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 0.00000 0.00000 -0.00000 0.00000 2.04903 R37 2.64088 -0.00001 -0.00002 -0.00000 -0.00002 2.64086 R38 2.04822 -0.00000 -0.00001 -0.00000 -0.00001 2.04821 R39 2.63931 -0.00001 -0.00002 -0.00000 -0.00002 2.63929 R40 2.61617 -0.00000 -0.00000 0.00000 -0.00000 2.61617 R41 2.04824 -0.00000 -0.00001 0.00000 -0.00001 2.04824 R42 2.04645 -0.00000 -0.00000 -0.00000 -0.00000 2.04644 R43 2.62959 -0.00001 -0.00002 0.00000 -0.00001 2.62958 R44 2.63053 0.00000 0.00001 0.00000 0.00001 2.63054 R45 2.61578 -0.00000 -0.00001 0.00000 -0.00001 2.61577 R46 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R47 2.61485 -0.00000 -0.00001 -0.00000 -0.00001 2.61484 R48 2.62515 -0.00000 0.00000 -0.00000 0.00000 2.62515 R49 2.04654 0.00000 0.00000 -0.00000 0.00000 2.04654 R50 2.61111 0.00000 -0.00000 0.00000 -0.00000 2.61111 R51 2.04714 0.00000 0.00001 -0.00000 0.00001 2.04715 A1 1.55983 0.00000 0.00001 -0.00000 0.00001 1.55983 A2 1.87130 -0.00000 -0.00000 -0.00000 -0.00000 1.87129 A3 1.91140 -0.00000 -0.00001 0.00000 -0.00001 1.91139 A4 2.10248 0.00000 0.00001 -0.00000 0.00001 2.10248 A5 2.26615 0.00000 0.00000 0.00000 0.00000 2.26616 A6 1.78734 0.00001 0.00002 -0.00000 0.00002 1.78736 A7 1.78766 0.00000 0.00000 -0.00000 0.00000 1.78766 A8 1.96259 0.00000 0.00000 0.00000 0.00001 1.96260 A9 2.00996 -0.00000 -0.00001 0.00000 -0.00001 2.00995 A10 2.12364 0.00000 0.00001 -0.00000 0.00001 2.12365 A11 2.14957 0.00000 -0.00000 -0.00000 -0.00000 2.14956 A12 1.92835 -0.00000 -0.00000 0.00000 0.00000 1.92835 A13 2.14302 0.00000 0.00001 -0.00000 0.00001 2.14303 A14 2.21181 -0.00000 -0.00001 -0.00000 -0.00001 2.21180 A15 1.95291 -0.00000 0.00001 -0.00000 0.00001 1.95291 A16 1.91091 0.00000 0.00002 -0.00000 0.00002 1.91093 A17 1.85400 -0.00000 -0.00002 0.00000 -0.00002 1.85398 A18 1.92481 -0.00000 -0.00002 0.00000 -0.00001 1.92479 A19 1.91805 0.00000 0.00001 -0.00000 0.00001 1.91805 A20 1.90136 -0.00000 -0.00000 0.00000 -0.00000 1.90135 A21 1.91804 0.00000 0.00003 -0.00000 0.00003 1.91807 A22 1.92540 0.00000 0.00002 -0.00000 0.00002 1.92542 A23 1.86603 -0.00000 -0.00001 0.00000 -0.00001 1.86601 A24 1.91947 -0.00001 -0.00008 0.00001 -0.00007 1.91940 A25 1.90637 0.00000 0.00001 -0.00000 0.00001 1.90637 A26 1.92779 0.00001 0.00004 -0.00000 0.00003 1.92782 A27 1.93837 0.00000 0.00001 -0.00000 0.00001 1.93838 A28 1.92829 -0.00000 -0.00001 0.00001 -0.00000 1.92829 A29 1.88527 -0.00000 -0.00004 0.00000 -0.00004 1.88523 A30 1.91050 -0.00000 0.00001 -0.00000 0.00000 1.91050 A31 1.90814 -0.00000 0.00001 -0.00000 0.00001 1.90815 A32 1.89246 0.00000 0.00002 -0.00000 0.00002 1.89248 A33 1.91398 0.00000 0.00000 -0.00000 0.00000 1.91398 A34 1.93146 -0.00000 -0.00001 0.00000 -0.00001 1.93145 A35 1.92998 0.00000 0.00002 -0.00000 0.00002 1.93000 A36 1.90150 0.00000 -0.00001 0.00000 -0.00001 1.90149 A37 1.89358 -0.00000 -0.00001 -0.00000 -0.00001 1.89358 A38 1.89262 0.00000 0.00000 -0.00000 0.00000 1.89263 A39 1.98378 -0.00000 -0.00001 -0.00000 -0.00001 1.98376 A40 2.13780 0.00000 0.00001 -0.00001 0.00000 2.13780 A41 2.16147 -0.00000 0.00000 0.00001 0.00001 2.16148 A42 1.92862 -0.00000 -0.00001 0.00000 -0.00001 1.92862 A43 2.11516 -0.00000 -0.00002 -0.00000 -0.00002 2.11514 A44 2.23916 0.00000 0.00003 -0.00000 0.00003 2.23918 A45 1.98987 0.00000 0.00001 -0.00000 0.00000 1.98987 A46 2.08302 0.00000 0.00001 0.00000 0.00001 2.08302 A47 2.21024 -0.00000 -0.00001 0.00000 -0.00001 2.21023 A48 2.11536 0.00000 0.00001 -0.00000 0.00001 2.11537 A49 2.09193 0.00000 -0.00000 0.00000 -0.00000 2.09193 A50 2.07589 -0.00000 -0.00001 -0.00000 -0.00001 2.07588 A51 2.10804 -0.00000 -0.00000 0.00000 -0.00000 2.10804 A52 2.09622 -0.00000 -0.00000 0.00000 -0.00000 2.09622 A53 2.07874 0.00000 0.00000 -0.00000 0.00000 2.07874 A54 2.09141 0.00000 0.00001 0.00000 0.00001 2.09142 A55 2.10213 -0.00000 -0.00001 -0.00000 -0.00001 2.10213 A56 2.08960 -0.00000 -0.00000 0.00000 -0.00000 2.08960 A57 2.09402 0.00000 -0.00000 -0.00000 -0.00000 2.09402 A58 2.09750 -0.00000 0.00001 0.00000 0.00001 2.09750 A59 2.09166 0.00000 -0.00000 -0.00000 -0.00000 2.09166 A60 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A61 2.08972 0.00000 0.00001 0.00000 0.00001 2.08973 A62 2.10056 -0.00000 -0.00001 -0.00000 -0.00001 2.10055 A63 2.10640 -0.00000 0.00000 -0.00000 0.00000 2.10640 A64 2.08100 -0.00000 -0.00000 0.00000 -0.00000 2.08099 A65 2.09578 0.00000 0.00000 -0.00000 0.00000 2.09578 A66 2.10508 -0.00000 0.00000 -0.00000 0.00000 2.10508 A67 2.13233 0.00000 0.00001 0.00000 0.00001 2.13234 A68 2.04531 -0.00000 -0.00001 0.00000 -0.00001 2.04530 A69 2.09117 0.00000 0.00001 -0.00000 0.00001 2.09118 A70 2.09002 -0.00000 -0.00001 -0.00000 -0.00001 2.09001 A71 2.10194 -0.00000 0.00000 0.00000 0.00000 2.10194 A72 2.07174 -0.00000 -0.00000 0.00000 -0.00000 2.07174 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0.00007 -0.00003 0.00004 -0.96101 D7 -3.05787 -0.00000 0.00002 -0.00002 0.00000 -3.05787 D8 0.00892 0.00000 0.00005 -0.00000 0.00005 0.00897 D9 3.07335 0.00000 0.00001 -0.00000 0.00000 3.07335 D10 -0.01111 -0.00000 -0.00001 -0.00000 -0.00001 -0.01112 D11 3.13151 0.00000 0.00004 -0.00000 0.00004 3.13155 D12 -3.06605 0.00000 0.00004 -0.00000 0.00004 -3.06601 D13 0.07657 0.00000 0.00009 -0.00000 0.00009 0.07666 D14 -1.59062 0.00000 0.00010 0.00002 0.00012 -1.59051 D15 2.55309 0.00000 0.00010 0.00002 0.00012 2.55321 D16 0.50254 0.00000 0.00010 0.00001 0.00012 0.50266 D17 1.45619 -0.00000 0.00005 0.00001 0.00007 1.45626 D18 -0.68328 -0.00000 0.00005 0.00001 0.00006 -0.68321 D19 -2.73383 0.00000 0.00005 0.00001 0.00006 -2.73376 D20 -0.00422 -0.00001 -0.00007 0.00000 -0.00007 -0.00429 D21 3.13070 0.00000 0.00003 -0.00000 0.00003 3.13073 D22 -0.00214 0.00001 0.00007 -0.00000 0.00007 -0.00208 D23 -3.13696 -0.00000 -0.00004 0.00000 -0.00004 -3.13699 D24 0.00784 -0.00000 -0.00004 0.00000 -0.00003 0.00781 D25 -3.13482 -0.00000 -0.00009 0.00000 -0.00008 -3.13491 D26 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D27 -3.13028 -0.00000 -0.00003 0.00001 -0.00001 -3.13030 D28 0.01279 -0.00000 -0.00002 0.00000 -0.00001 0.01278 D29 -3.13977 -0.00000 -0.00013 0.00001 -0.00012 -3.13989 D30 0.88808 -0.00000 0.00021 -0.00000 0.00021 0.88829 D31 3.01097 -0.00000 0.00021 -0.00000 0.00021 3.01118 D32 -1.15389 0.00000 0.00021 -0.00000 0.00021 -1.15368 D33 3.01961 0.00000 0.00024 -0.00000 0.00023 3.01985 D34 -1.14068 -0.00000 0.00023 -0.00000 0.00023 -1.14045 D35 0.97765 0.00000 0.00024 -0.00000 0.00023 0.97788 D36 -1.16715 0.00000 0.00023 -0.00000 0.00023 -1.16692 D37 0.95574 -0.00000 0.00023 -0.00000 0.00022 0.95596 D38 3.07407 0.00000 0.00023 -0.00000 0.00023 3.07429 D39 -1.01734 -0.00000 -0.00010 0.00000 -0.00010 -1.01743 D40 1.10618 -0.00000 -0.00009 -0.00000 -0.00009 1.10609 D41 -3.10967 -0.00000 -0.00009 0.00000 -0.00009 -3.10976 D42 -3.13583 -0.00000 -0.00009 -0.00000 -0.00009 -3.13593 D43 -1.01232 -0.00000 -0.00008 -0.00000 -0.00009 -1.01241 D44 1.05502 -0.00000 -0.00009 -0.00000 -0.00009 1.05493 D45 1.04189 -0.00000 -0.00008 -0.00000 -0.00008 1.04181 D46 -3.11778 -0.00000 -0.00007 -0.00000 -0.00007 -3.11786 D47 -1.05045 -0.00000 -0.00007 -0.00000 -0.00008 -1.05052 D48 -0.03148 0.00000 0.00002 0.00000 0.00002 -0.03146 D49 -3.13953 0.00000 -0.00002 0.00000 -0.00002 -3.13955 D50 2.04314 0.00000 0.00004 0.00000 0.00004 2.04318 D51 -1.06490 0.00000 0.00000 0.00000 0.00000 -1.06490 D52 -2.12677 -0.00000 -0.00002 0.00001 -0.00002 -2.12678 D53 1.04837 -0.00000 -0.00006 0.00001 -0.00006 1.04832 D54 0.99090 0.00000 0.00001 -0.00001 0.00000 0.99090 D55 3.08911 -0.00000 -0.00001 -0.00001 -0.00001 3.08909 D56 -1.09656 -0.00000 0.00000 -0.00001 -0.00001 -1.09656 D57 -1.14297 0.00000 0.00001 -0.00001 -0.00000 -1.14298 D58 0.95523 0.00000 -0.00001 -0.00001 -0.00002 0.95522 D59 3.05275 0.00000 -0.00000 -0.00001 -0.00001 3.05275 D60 3.06957 -0.00000 -0.00003 -0.00000 -0.00003 3.06954 D61 -1.11541 -0.00000 -0.00005 -0.00000 -0.00005 -1.11546 D62 0.98211 -0.00000 -0.00004 -0.00000 -0.00004 0.98207 D63 2.39213 -0.00000 0.00000 0.00008 0.00009 2.39222 D64 -0.76864 -0.00000 0.00003 0.00006 0.00009 -0.76855 D65 -1.75116 -0.00000 0.00002 0.00008 0.00010 -1.75107 D66 1.37125 0.00000 0.00004 0.00006 0.00011 1.37135 D67 0.32919 0.00000 0.00005 0.00007 0.00012 0.32931 D68 -2.83159 0.00000 0.00008 0.00006 0.00013 -2.83146 D69 -0.01318 0.00000 0.00003 -0.00000 0.00002 -0.01316 D70 3.14032 0.00000 0.00015 -0.00001 0.00014 3.14046 D71 3.10424 0.00000 0.00004 0.00000 0.00004 3.10428 D72 -0.02544 0.00000 0.00016 -0.00001 0.00015 -0.02529 D73 2.85354 0.00000 0.00011 0.00004 0.00015 2.85369 D74 -0.28893 0.00000 0.00002 0.00004 0.00007 -0.28886 D75 -0.30054 -0.00000 -0.00001 0.00005 0.00003 -0.30050 D76 2.84018 -0.00000 -0.00010 0.00005 -0.00005 2.84013 D77 3.12819 -0.00000 -0.00008 0.00001 -0.00008 3.12811 D78 -0.03423 -0.00000 -0.00010 0.00001 -0.00009 -0.03433 D79 -0.01254 0.00000 0.00001 0.00000 0.00001 -0.01253 D80 3.10823 -0.00000 -0.00001 0.00000 -0.00001 3.10822 D81 -3.13141 0.00000 0.00013 -0.00001 0.00012 -3.13129 D82 0.00511 0.00000 0.00004 -0.00000 0.00004 0.00515 D83 0.00933 0.00000 0.00004 -0.00000 0.00003 0.00936 D84 -3.13734 -0.00000 -0.00005 0.00000 -0.00005 -3.13739 D85 0.00670 -0.00000 -0.00004 0.00000 -0.00004 0.00666 D86 3.13848 -0.00000 -0.00003 0.00000 -0.00003 3.13845 D87 -3.11427 -0.00000 -0.00003 0.00000 -0.00003 -3.11430 D88 0.01751 -0.00000 -0.00001 0.00000 -0.00001 0.01749 D89 3.14111 -0.00000 0.00001 -0.00000 0.00001 3.14112 D90 0.00248 0.00000 0.00003 -0.00000 0.00003 0.00251 D91 0.00926 -0.00000 -0.00001 -0.00000 -0.00001 0.00926 D92 -3.12937 0.00000 0.00002 -0.00000 0.00002 -3.12936 D93 3.13892 0.00000 0.00004 -0.00000 0.00004 3.13895 D94 -0.00109 0.00000 0.00003 -0.00000 0.00003 -0.00106 D95 -0.00564 0.00000 0.00001 0.00000 0.00001 -0.00562 D96 3.13754 0.00000 0.00000 0.00000 0.00000 3.13755 D97 -0.00034 -0.00000 -0.00005 0.00000 -0.00005 -0.00038 D98 -3.13681 0.00000 0.00004 -0.00000 0.00003 -3.13678 D99 3.13965 -0.00000 -0.00004 0.00000 -0.00004 3.13962 D100 0.00318 0.00000 0.00005 -0.00000 0.00004 0.00323 D101 -3.11100 -0.00000 -0.00004 -0.00000 -0.00004 -3.11103 D102 0.01928 -0.00000 -0.00003 0.00000 -0.00003 0.01924 D103 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D104 3.12895 0.00000 0.00000 0.00000 0.00000 3.12895 D105 -0.02430 0.00000 0.00006 -0.00000 0.00006 -0.02424 D106 3.10844 0.00000 0.00003 0.00000 0.00003 3.10848 D107 -3.13344 0.00000 0.00002 -0.00000 0.00002 -3.13342 D108 -0.00070 0.00000 -0.00001 0.00000 -0.00000 -0.00070 D109 -3.14080 0.00000 0.00001 0.00000 0.00001 -3.14079 D110 0.00245 0.00000 0.00001 -0.00000 0.00001 0.00246 D111 0.01219 0.00000 0.00001 -0.00000 0.00001 0.01220 D112 -3.12774 0.00000 0.00001 -0.00000 0.00000 -3.12774 D113 -3.14140 -0.00000 -0.00002 0.00000 -0.00002 -3.14142 D114 -0.00176 -0.00000 -0.00001 -0.00000 -0.00001 -0.00177 D115 -0.00147 -0.00000 -0.00002 0.00000 -0.00002 -0.00148 D116 3.13817 -0.00000 -0.00001 0.00000 -0.00001 3.13816 D117 -0.00056 0.00000 0.00001 -0.00000 0.00001 -0.00055 D118 3.14122 0.00000 0.00001 -0.00000 0.00000 3.14123 D119 -3.14016 0.00000 0.00001 -0.00000 0.00001 -3.14016 D120 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D121 3.13452 -0.00000 -0.00003 0.00001 -0.00002 3.13450 D122 0.00166 -0.00000 -0.00000 -0.00000 -0.00000 0.00165 D123 -0.00725 -0.00000 -0.00002 0.00000 -0.00002 -0.00727 D124 -3.14012 0.00000 0.00001 -0.00000 0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001318 0.000006 NO RMS Displacement 0.000275 0.000004 NO Predicted change in Energy=-6.854400D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003751 7.876416 6.631045 2 9 0 -2.037012 10.798966 2.859975 3 9 0 2.342058 9.517005 -0.057531 4 8 0 1.068430 8.394001 4.422434 5 7 0 1.132554 11.116125 5.112536 6 7 0 2.111695 10.809755 5.992438 7 7 0 2.806414 12.409983 4.556678 8 7 0 -0.505587 7.375497 6.475058 9 7 0 3.789895 4.382669 12.017858 10 6 0 3.088135 11.611682 5.619887 11 6 0 1.571712 12.064856 4.262946 12 6 0 -0.112501 10.386952 5.120449 13 6 0 -0.073884 9.166365 4.164598 14 6 0 -1.363308 8.304992 4.347127 15 6 0 -1.347240 7.085096 3.417964 16 6 0 -1.492532 7.846432 5.774481 17 6 0 -2.215694 7.206379 8.006588 18 6 0 -0.890201 7.013080 7.750656 19 6 0 3.003249 4.831873 11.298732 20 6 0 0.112397 6.461231 8.677415 21 6 0 -0.129352 6.399442 10.053026 22 6 0 0.812280 5.864688 10.914069 23 6 0 2.024246 5.386536 10.408627 24 6 0 2.280183 5.453586 9.037263 25 6 0 1.330350 5.987005 8.182929 26 6 0 0.038769 9.658094 2.727442 27 6 0 1.154998 9.346328 1.957285 28 6 0 1.257122 9.832093 0.665142 29 6 0 0.283178 10.631354 0.093055 30 6 0 -0.835648 10.950747 0.852010 31 6 0 -0.934579 10.461747 2.140532 32 1 0 4.037375 11.627558 6.135760 33 1 0 0.962378 12.462212 3.463862 34 1 0 0.964555 8.014186 5.312973 35 1 0 -2.224907 8.931459 4.106364 36 1 0 -2.763574 6.975288 8.907116 37 1 0 -1.054954 6.790344 10.460659 38 1 0 0.620334 5.822155 11.979957 39 1 0 3.222315 5.085658 8.647633 40 1 0 1.524179 6.036197 7.118621 41 1 0 1.941970 8.734618 2.376188 42 1 0 0.407211 10.991287 -0.920807 43 1 0 -1.632903 11.572148 0.462407 44 1 0 -0.928007 11.056598 4.845649 45 1 0 -0.261626 10.050329 6.145827 46 1 0 -0.449627 6.493831 3.603953 47 1 0 -2.225855 6.459147 3.588472 48 1 0 -1.344601 7.399018 2.372615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867942 0.000000 3 F 8.718157 5.415858 0.000000 4 O 4.661386 4.227163 4.790966 0.000000 5 N 5.469059 3.901381 5.545239 2.808970 0.000000 6 N 5.931280 5.198481 6.190832 3.064177 1.351594 7 N 7.655995 5.378936 5.465883 4.377982 2.187431 8 N 2.552661 5.209052 7.441092 2.779954 4.304913 9 N 9.347601 12.609066 13.201237 9.010417 10.004217 10 C 7.217044 5.877478 6.097326 3.983287 2.080211 11 C 6.639713 4.073535 5.074594 3.708626 1.347127 12 C 4.116311 2.997205 5.795960 2.419438 1.442886 13 C 4.041219 2.867280 4.877099 1.402822 2.481058 14 C 2.844471 2.980840 5.882154 2.434532 3.836359 15 C 3.700555 3.818373 5.621759 2.925347 5.026943 16 C 1.737350 4.184288 7.176856 2.947268 4.245014 17 C 1.721075 6.279031 9.546838 5.004206 5.905288 18 C 2.542827 6.290220 8.813906 4.101249 5.280739 19 C 8.193936 11.498828 12.302534 7.982215 9.014452 20 C 3.987575 7.568257 9.518846 4.770164 5.951229 21 C 4.706758 8.644938 10.865102 6.092332 6.946074 22 C 6.078934 9.865800 11.664290 6.971683 7.831855 23 C 6.763903 10.137572 11.256210 6.767048 7.853146 24 C 6.291259 9.239597 9.961450 5.604554 6.984618 25 C 4.976208 7.926407 9.021621 4.472533 5.981163 26 C 5.260174 2.372344 3.616784 2.351836 3.001815 27 C 6.426498 3.621316 2.344723 2.644122 3.617775 28 C 7.587603 4.074733 1.341128 4.027525 4.630720 29 C 7.819137 3.614861 2.345940 4.936182 5.113867 30 C 6.895610 2.344832 3.602873 4.786481 4.696089 31 C 5.579437 1.358924 4.057138 3.673512 3.678866 32 H 7.993362 6.950936 6.759097 4.712325 3.121944 33 H 6.840377 3.482443 4.793534 4.180963 2.135190 34 H 4.183748 4.773008 5.744414 0.973709 3.112945 35 H 2.844948 2.253080 6.207903 3.351840 4.130096 36 H 2.459718 7.191406 10.625098 6.067073 6.835582 37 H 4.432076 8.648923 11.384493 6.598532 7.218032 38 H 6.779737 10.724001 12.708948 7.995707 8.686193 39 H 7.114693 9.685009 9.807730 5.782444 7.295927 40 H 4.911851 7.314514 8.017613 3.610592 5.475712 41 H 6.580309 4.508645 2.587507 2.250825 3.716763 42 H 8.852546 4.506166 2.581160 5.977737 6.078070 43 H 7.320503 2.551362 4.504916 5.751490 5.429495 44 H 4.196417 2.288922 6.091375 3.354743 2.078626 45 H 3.532787 3.809104 6.748722 2.735426 2.036504 46 H 4.195043 4.648385 5.508135 2.566136 5.113192 47 H 3.445436 4.404588 6.596185 3.910430 5.940465 48 H 4.595097 3.503798 4.897238 3.318805 5.240263 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344792 6.324207 0.000000 9 N 8.968248 11.003373 7.624357 0.000000 10 C 1.317314 1.359068 5.620625 9.679108 0.000000 11 C 2.204088 1.315250 5.585579 11.138896 2.084753 12 C 2.426144 3.595909 3.325409 9.942553 3.463160 13 C 3.289147 4.355561 2.954962 9.974279 4.253917 14 C 4.588739 5.855036 2.475426 10.038936 5.689417 15 C 5.697827 6.848645 3.184106 10.375522 6.709024 16 C 4.671107 6.386704 1.298710 8.881523 5.931570 17 C 5.980587 8.012550 2.301880 7.754401 7.296139 18 C 5.149510 7.279631 1.380734 6.857943 6.443173 19 C 8.042804 10.145038 6.484580 1.156607 8.844337 20 C 5.487800 7.721778 2.463364 5.385441 6.688097 21 C 6.400119 8.657666 3.727747 4.825810 7.561243 22 C 7.096804 9.339908 4.870743 3.504415 8.138540 23 C 6.994404 9.175288 5.082223 2.591310 7.925676 24 C 6.163432 8.291202 4.244897 3.508567 7.088963 25 C 5.354220 7.522175 2.866252 4.830108 6.426196 26 C 4.035288 4.310320 4.421674 11.323114 4.634801 27 C 4.397653 4.343962 5.201153 11.523703 4.720540 28 C 5.483266 4.918321 6.549590 12.845051 5.573961 29 C 6.178837 5.427170 7.207823 13.912012 6.274926 30 C 5.927117 5.396161 6.671583 13.755416 6.210117 31 C 4.923218 4.860907 5.338266 12.523474 5.441552 32 H 2.097042 2.149640 6.231665 9.335349 1.080478 33 H 3.231910 2.144166 6.090722 12.101435 3.144947 34 H 3.097226 4.825708 1.979819 8.131786 4.188766 35 H 5.088358 6.133279 3.314784 10.929825 6.140258 36 H 6.853227 8.915548 3.342691 7.703658 8.157483 37 H 6.793255 9.019285 4.065615 5.629772 7.990216 38 H 7.934147 10.162849 5.829621 3.481332 8.947578 39 H 6.406935 8.399680 4.884741 3.489235 7.195432 40 H 4.939668 6.988049 2.515521 5.645365 5.981488 41 H 4.172800 4.360058 4.963716 10.738533 4.484727 42 H 7.122582 6.145870 8.282872 14.917287 7.095979 43 H 6.721942 6.096931 7.418537 14.650045 6.992093 44 H 3.258197 3.982594 4.047706 10.873846 4.127585 45 H 2.496579 4.184045 2.706038 9.111419 3.733006 46 H 5.558096 6.819850 3.003949 9.655276 6.540042 47 H 6.597058 7.853254 3.483015 10.561987 7.675529 48 H 6.056585 6.863733 4.187426 11.335437 6.923905 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334503 1.550799 0.000000 14 C 4.770535 2.548941 1.561376 0.000000 15 C 5.833720 3.914753 2.551584 1.533542 0.000000 16 C 5.428575 2.964201 2.519228 1.504764 2.480708 17 C 7.208613 4.782182 4.815577 3.914737 4.671658 18 C 6.614044 4.348082 4.261787 3.671086 4.357326 19 C 10.191547 8.873443 8.896766 8.913707 9.279562 20 C 7.281328 5.302251 5.264786 4.932398 5.493776 21 C 8.277412 6.342778 6.506345 6.140932 6.780665 22 C 9.124487 7.407572 7.565826 7.335734 7.895854 23 C 9.087032 7.585162 7.594549 7.532243 7.944898 24 C 8.185654 6.738284 6.562715 6.588089 6.884514 25 C 7.236353 5.551589 5.312927 5.228980 5.574960 26 C 3.240400 2.506113 1.523123 2.533789 3.003026 27 C 3.588888 3.563013 2.532739 3.624582 3.675317 28 C 4.245986 4.693986 3.802757 4.770294 4.680463 29 C 4.593827 5.048860 4.341791 5.120548 5.127303 30 C 4.321008 4.365820 3.838951 4.415234 4.667881 31 C 3.654599 3.092137 2.552577 3.115198 3.633716 32 H 3.127004 4.448756 5.181255 6.588325 7.550792 33 H 1.080609 2.864673 3.525263 4.844735 5.852335 34 H 4.228371 2.612878 1.929932 2.537001 3.130282 35 H 4.925140 2.758457 2.164595 1.092145 2.157140 36 H 8.140437 5.745127 5.875945 4.952005 5.669995 37 H 8.551695 6.507045 6.800614 6.305910 7.054917 38 H 9.971393 8.272077 8.529098 8.267974 8.875477 39 H 8.405901 7.187889 6.900341 7.063030 7.226896 40 H 6.670972 5.059692 4.591080 4.600673 4.800010 41 H 3.845443 3.805526 2.729190 3.872214 3.824281 42 H 5.420324 6.093612 5.424310 6.172686 6.096013 43 H 4.995640 5.041197 4.682366 5.083114 5.380573 44 H 2.757665 1.090409 2.183194 2.830079 4.241093 45 H 3.311296 1.089473 2.177592 2.737741 4.172817 46 H 5.962919 4.191636 2.756437 2.160423 1.090824 47 H 6.804439 4.716023 3.505984 2.174095 1.092175 48 H 5.817927 4.242218 2.819475 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611645 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228845 0.000000 21 C 4.717837 3.031811 2.501270 3.717828 1.398058 22 C 5.971167 4.407064 3.771529 2.452553 2.418330 23 C 6.316180 5.201799 4.266669 1.434707 2.794143 24 C 5.532164 4.934317 3.760148 2.454301 2.417465 25 C 4.150512 3.753984 2.484056 3.720369 1.397432 26 C 3.861535 6.242027 5.752545 10.273635 6.754816 27 C 4.881608 7.248105 6.571913 10.538452 7.387216 28 C 6.132601 8.535318 7.922269 11.879579 8.767533 29 C 6.571723 8.977685 8.550297 12.907361 9.545173 30 C 5.856535 8.192241 7.943521 12.700857 9.071467 31 C 4.511848 6.830028 6.585496 11.448781 7.735058 32 H 6.708749 7.883381 6.941348 8.596920 6.968242 33 H 5.715853 7.639391 7.176469 11.125306 7.994710 34 H 2.505675 4.245244 3.222520 7.079032 3.802277 35 H 2.120442 4.264708 4.329259 9.791342 5.697326 36 H 3.491109 1.079132 2.201897 6.600780 2.930567 37 H 4.823594 2.746428 2.724127 4.583338 2.156613 38 H 6.860746 5.074130 4.646182 2.668896 3.401941 39 H 6.173059 5.871996 4.629505 2.672213 3.400688 40 H 3.766193 4.018017 2.680112 4.594711 2.145605 41 H 4.912542 7.164013 6.314253 9.796403 6.944140 42 H 7.637148 10.045076 9.628276 13.928207 10.617636 43 H 6.489900 8.735803 8.628748 13.577598 9.831272 44 H 3.389187 5.145276 4.979010 9.790008 6.073078 45 H 2.551508 3.920315 3.492201 8.027710 4.407999 46 H 2.761951 4.796865 4.202246 8.596166 5.104601 47 H 2.690902 4.480871 4.406199 9.457254 5.600426 48 H 3.434349 5.704171 5.410985 10.255223 6.538562 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397484 0.000000 24 C 2.780698 2.417881 1.396653 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019430 9.055889 9.010491 7.906685 6.701300 27 C 8.710610 9.615782 9.373406 8.157547 7.076330 28 C 10.091470 10.999032 10.737177 9.503178 8.444359 29 C 10.829602 11.836191 11.702584 10.525976 9.386832 30 C 10.289409 11.394240 11.422276 10.340481 9.114421 31 C 8.930748 10.057804 10.142673 9.109405 7.852629 32 H 7.748534 8.151328 7.826905 7.044457 6.582912 33 H 9.020318 9.952661 9.971085 9.050981 8.020805 34 H 5.125635 6.001317 5.830367 4.707216 3.532693 35 H 6.794502 8.060673 8.386913 7.530286 6.158575 36 H 2.929818 4.248297 5.263258 5.269914 4.273331 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146707 1.083867 2.151699 3.398586 3.866357 39 H 3.864561 3.398807 2.151046 1.083879 2.146604 40 H 3.387749 3.865442 3.390615 2.142933 1.082932 41 H 8.287174 9.077891 8.702672 7.432999 6.453038 42 H 11.907895 12.903891 12.743003 11.547178 10.429432 43 H 10.999888 12.156943 12.270446 11.237313 9.979036 44 H 7.031624 8.173754 8.474205 7.697783 6.475986 45 H 5.349082 6.434983 6.719201 5.995936 4.816096 46 H 6.457711 7.444866 7.324599 6.168859 4.938847 47 H 6.796275 7.952862 8.107304 7.141768 5.829112 48 H 7.839943 8.942189 8.942970 7.832068 6.550488 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380334 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611085 5.565228 6.393838 7.183363 7.219587 33 H 3.042769 3.466354 3.851913 3.895599 3.512719 34 H 3.200701 3.615455 4.999272 5.878893 5.635984 35 H 2.748391 4.026713 4.977718 5.028597 4.074112 36 H 7.296502 8.323292 9.605075 10.016845 9.187269 37 H 8.320028 9.150099 10.514280 11.136928 10.472974 38 H 10.033030 10.637651 12.021237 12.827334 12.339106 39 H 8.129625 8.196821 9.492671 10.610093 10.565892 40 H 5.882775 6.142691 7.491832 8.486114 8.306143 41 H 2.144379 1.081201 2.145029 3.400279 3.866459 42 H 3.901650 3.398307 2.140400 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716113 3.950516 4.873483 4.922901 3.996109 45 H 3.453902 4.477312 5.691408 6.104953 5.400440 46 H 3.319543 3.663752 4.763780 5.475628 5.252267 47 H 4.012874 4.735689 5.661603 5.993371 5.440163 48 H 2.672647 3.195702 3.950225 4.277155 3.896929 31 32 33 34 35 31 C 0.000000 32 H 6.483925 0.000000 33 H 3.058023 4.158280 0.000000 34 H 4.434145 4.814110 4.817069 0.000000 35 H 2.805570 7.113619 4.799772 3.531284 0.000000 36 H 7.828619 8.693499 8.580097 5.281678 5.211908 37 H 9.094954 8.248345 9.230107 5.663468 6.806631 38 H 10.988987 8.918156 10.804223 7.026533 8.930657 39 H 9.408744 7.054805 9.294749 4.979329 8.067561 40 H 7.100165 6.208501 7.413944 2.736053 5.613545 41 H 3.363486 5.185962 4.004696 3.177903 4.516095 42 H 3.384171 7.961034 4.658020 6.930641 6.036836 43 H 2.129966 8.021350 4.066501 6.552395 4.538957 44 H 2.769756 5.161918 2.731051 3.613372 2.597057 45 H 4.082219 4.579210 3.808976 2.518540 3.043969 46 H 4.256893 7.273128 6.134734 2.689264 3.057134 47 H 4.448002 8.510534 6.798319 3.945981 2.525973 48 H 3.098756 7.810728 5.670001 3.788976 2.475722 36 37 38 39 40 36 H 0.000000 37 H 2.316696 0.000000 38 H 4.714117 2.460132 0.000000 39 H 6.282428 4.948540 4.291516 0.000000 40 H 4.739771 4.288342 4.949276 2.474888 0.000000 41 H 8.239563 8.838575 10.122328 7.367850 5.472357 42 H 11.080172 12.219804 13.899463 11.591217 9.509624 43 H 9.681046 11.097960 13.068797 11.517189 9.215157 44 H 6.043337 7.053040 8.983046 8.205631 6.031919 45 H 4.831184 5.465770 7.258952 6.560857 4.499854 46 H 5.806005 6.889757 8.470738 6.395688 4.056874 47 H 5.370616 6.979087 8.883894 7.560697 5.167552 48 H 6.700204 8.116084 9.932194 8.098408 5.710670 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441463 5.919382 4.469394 0.000000 45 H 4.560384 7.160311 6.041324 1.774008 0.000000 46 H 3.499752 6.436982 6.087591 4.752842 4.375517 47 H 4.900832 6.914256 6.022180 4.939783 4.826473 48 H 3.547589 5.178791 4.598590 4.434787 4.737026 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338054 0.0735402 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1354329738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0943263881 Hartrees. 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-44707.chk" B after Tr= -0.000051 0.000001 -0.000029 Rot= 1.000000 -0.000001 0.000001 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000254 -0.000000377 2 9 0.000000146 -0.000000110 -0.000000194 3 9 0.000000400 0.000000357 0.000000202 4 8 0.000000128 0.000000170 0.000000004 5 7 -0.000000197 0.000000044 0.000000112 6 7 -0.000000349 0.000000186 0.000000337 7 7 -0.000000285 0.000000147 0.000000168 8 7 0.000000061 -0.000000079 -0.000000311 9 7 0.000000039 0.000000114 0.000000282 10 6 -0.000000263 0.000000269 0.000000272 11 6 -0.000000276 0.000000224 0.000000313 12 6 -0.000000199 0.000000085 0.000000112 13 6 -0.000000150 0.000000187 -0.000000204 14 6 0.000000043 -0.000000339 0.000000118 15 6 0.000000300 -0.000000116 -0.000000260 16 6 -0.000000143 -0.000000044 -0.000000150 17 6 -0.000000054 -0.000000289 -0.000000307 18 6 -0.000000089 -0.000000266 -0.000000005 19 6 -0.000000319 0.000000017 -0.000000018 20 6 -0.000000016 -0.000000128 -0.000000078 21 6 -0.000000240 -0.000000087 -0.000000260 22 6 -0.000000318 -0.000000037 0.000000059 23 6 0.000000007 -0.000000033 0.000000014 24 6 -0.000000064 0.000000119 -0.000000098 25 6 -0.000000079 -0.000000030 0.000000217 26 6 0.000000075 0.000000211 -0.000000025 27 6 0.000000144 0.000000133 0.000000108 28 6 0.000000350 0.000000079 0.000000064 29 6 0.000000139 0.000000304 0.000000104 30 6 0.000000131 0.000000017 0.000000004 31 6 0.000000069 -0.000000162 0.000000002 32 1 -0.000000263 0.000000294 0.000000418 33 1 -0.000000165 0.000000091 0.000000150 34 1 0.000000122 -0.000000028 0.000000196 35 1 0.000000174 -0.000000240 -0.000000165 36 1 -0.000000124 -0.000000379 -0.000000282 37 1 -0.000000258 -0.000000284 -0.000000156 38 1 -0.000000294 -0.000000168 0.000000006 39 1 0.000000074 0.000000159 0.000000143 40 1 0.000000100 0.000000043 -0.000000048 41 1 0.000000266 0.000000213 0.000000132 42 1 0.000000301 0.000000193 0.000000042 43 1 0.000000130 -0.000000025 -0.000000079 44 1 0.000000089 -0.000000295 0.000000008 45 1 -0.000000164 0.000000020 -0.000000079 46 1 0.000000271 -0.000000017 -0.000000131 47 1 0.000000309 -0.000000191 -0.000000285 48 1 0.000000334 -0.000000073 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000418 RMS 0.000000193 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 0.000000061 Search for a local minimum. Step number 184 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 DE= -6.56D-09 DEPred=-6.85D-09 R= 9.57D-01 Trust test= 9.57D-01 RLast= 9.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00208 0.00264 0.00315 0.00364 0.00447 Eigenvalues --- 0.00701 0.00831 0.01076 0.01381 0.01520 Eigenvalues --- 0.01644 0.01720 0.01764 0.01824 0.01885 Eigenvalues --- 0.01893 0.01967 0.02086 0.02141 0.02166 Eigenvalues --- 0.02201 0.02220 0.02242 0.02261 0.02308 Eigenvalues --- 0.02372 0.02436 0.02527 0.02742 0.02799 Eigenvalues --- 0.02891 0.03690 0.03814 0.04099 0.04639 Eigenvalues --- 0.04718 0.04966 0.05142 0.05382 0.05475 Eigenvalues --- 0.05544 0.05743 0.06356 0.06428 0.06960 Eigenvalues --- 0.07730 0.08171 0.08748 0.09164 0.11221 Eigenvalues --- 0.12213 0.13206 0.13605 0.14431 0.14446 Eigenvalues --- 0.14701 0.14981 0.15197 0.15403 0.15599 Eigenvalues --- 0.15698 0.15840 0.16011 0.16063 0.17614 Eigenvalues --- 0.17810 0.18668 0.18752 0.19329 0.19892 Eigenvalues --- 0.20225 0.21451 0.21705 0.22031 0.22344 Eigenvalues --- 0.22638 0.22695 0.23089 0.23156 0.23528 Eigenvalues --- 0.23971 0.24520 0.25050 0.25584 0.27123 Eigenvalues --- 0.27342 0.28088 0.28430 0.29002 0.30276 Eigenvalues --- 0.31741 0.31899 0.32747 0.32957 0.33647 Eigenvalues --- 0.34195 0.34380 0.34843 0.35302 0.35357 Eigenvalues --- 0.35459 0.35616 0.35648 0.35704 0.35920 Eigenvalues --- 0.36061 0.36161 0.36557 0.37032 0.37242 Eigenvalues --- 0.37473 0.37825 0.38585 0.40163 0.40953 Eigenvalues --- 0.41199 0.42264 0.42464 0.42816 0.43218 Eigenvalues --- 0.44734 0.45985 0.46696 0.47179 0.47306 Eigenvalues --- 0.48423 0.48536 0.49371 0.49614 0.51301 Eigenvalues --- 0.51948 0.53322 0.54163 0.55012 0.57109 Eigenvalues --- 0.61580 0.64423 1.27659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-3.54094259D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.97448 0.02552 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 -0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 0.00000 0.00000 -0.00000 0.00000 3.25236 R3 2.56799 -0.00000 -0.00000 0.00000 -0.00000 2.56799 R4 2.53436 0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 0.00000 0.00000 0.00000 0.00000 2.65095 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55414 0.00000 0.00000 -0.00000 0.00000 2.55414 R8 2.54570 -0.00000 -0.00000 0.00000 -0.00000 2.54570 R9 2.72666 -0.00000 0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 0.00000 0.00000 -0.00000 0.00000 2.48936 R11 2.56827 0.00000 0.00000 -0.00000 0.00000 2.56827 R12 2.48546 -0.00000 -0.00000 0.00000 -0.00000 2.48546 R13 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0.00000 0.00000 -0.00000 0.00000 -0.00038 D98 -3.13678 -0.00000 -0.00000 0.00000 -0.00000 -3.13678 D99 3.13962 0.00000 0.00000 -0.00000 0.00000 3.13962 D100 0.00323 0.00000 -0.00000 0.00000 -0.00000 0.00323 D101 -3.11103 0.00000 0.00000 0.00000 0.00000 -3.11103 D102 0.01924 0.00000 0.00000 -0.00000 0.00000 0.01924 D103 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00132 D104 3.12895 -0.00000 -0.00000 0.00000 0.00000 3.12895 D105 -0.02424 0.00000 -0.00000 0.00000 0.00000 -0.02424 D106 3.10848 -0.00000 -0.00000 -0.00000 -0.00000 3.10847 D107 -3.13342 0.00000 -0.00000 0.00000 0.00000 -3.13342 D108 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D109 -3.14079 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D110 0.00246 -0.00000 -0.00000 -0.00000 -0.00000 0.00246 D111 0.01220 -0.00000 -0.00000 -0.00000 -0.00000 0.01220 D112 -3.12774 0.00000 -0.00000 0.00000 0.00000 -3.12774 D113 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D114 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D115 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D116 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D117 -0.00055 0.00000 -0.00000 0.00000 0.00000 -0.00055 D118 3.14123 0.00000 -0.00000 0.00000 0.00000 3.14123 D119 -3.14016 0.00000 -0.00000 0.00000 0.00000 -3.14016 D120 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D121 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D122 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D123 -0.00727 -0.00000 0.00000 -0.00000 -0.00000 -0.00727 D124 -3.14012 0.00000 -0.00000 0.00000 0.00000 -3.14012 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 0.000014 0.000004 NO Predicted change in Energy=-5.368977D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003746 7.876432 6.631050 2 9 0 -2.037016 10.798959 2.859971 3 9 0 2.342065 9.517014 -0.057527 4 8 0 1.068433 8.394007 4.422437 5 7 0 1.132547 11.116130 5.112538 6 7 0 2.111683 10.809767 5.992448 7 7 0 2.806408 12.409987 4.556680 8 7 0 -0.505586 7.375491 6.475055 9 7 0 3.789897 4.382661 12.017852 10 6 0 3.088124 11.611693 5.619897 11 6 0 1.571707 12.064856 4.262945 12 6 0 -0.112507 10.386955 5.120448 13 6 0 -0.073885 9.166366 4.164598 14 6 0 -1.363305 8.304988 4.347127 15 6 0 -1.347231 7.085090 3.417966 16 6 0 -1.492530 7.846432 5.774481 17 6 0 -2.215690 7.206392 8.006592 18 6 0 -0.890200 7.013081 7.750656 19 6 0 3.003248 4.831863 11.298727 20 6 0 0.112397 6.461229 8.677414 21 6 0 -0.129343 6.399458 10.053027 22 6 0 0.812289 5.864701 10.914069 23 6 0 2.024245 5.386528 10.408623 24 6 0 2.280173 5.453558 9.037256 25 6 0 1.330340 5.986980 8.182924 26 6 0 0.038769 9.658095 2.727442 27 6 0 1.155000 9.346332 1.957286 28 6 0 1.257125 9.832097 0.665144 29 6 0 0.283180 10.631355 0.093055 30 6 0 -0.835649 10.950744 0.852008 31 6 0 -0.934581 10.461743 2.140530 32 1 0 4.037361 11.627573 6.135775 33 1 0 0.962378 12.462206 3.463853 34 1 0 0.964557 8.014189 5.312975 35 1 0 -2.224906 8.931451 4.106359 36 1 0 -2.763568 6.975308 8.907122 37 1 0 -1.054936 6.790377 10.460661 38 1 0 0.620351 5.822183 11.979959 39 1 0 3.222297 5.085614 8.647624 40 1 0 1.524162 6.036158 7.118614 41 1 0 1.941973 8.734624 2.376191 42 1 0 0.407214 10.991289 -0.920807 43 1 0 -1.632906 11.572143 0.462403 44 1 0 -0.928013 11.056598 4.845644 45 1 0 -0.261634 10.050333 6.145825 46 1 0 -0.449618 6.493826 3.603960 47 1 0 -2.225845 6.459140 3.588471 48 1 0 -1.344588 7.399010 2.372617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867933 0.000000 3 F 8.718157 5.415858 0.000000 4 O 4.661383 4.227163 4.790966 0.000000 5 N 5.469044 3.901382 5.545239 2.808969 0.000000 6 N 5.931262 5.198483 6.190839 3.064181 1.351594 7 N 7.655979 5.378939 5.465877 4.377976 2.187431 8 N 2.552661 5.209054 7.441093 2.779955 4.304918 9 N 9.347601 12.609067 13.201234 9.010416 10.004223 10 C 7.217027 5.877481 6.097329 3.983286 2.080211 11 C 6.639698 4.073538 5.074586 3.708619 1.347127 12 C 4.116297 2.997205 5.795959 2.419438 1.442886 13 C 4.041213 2.867280 4.877100 1.402822 2.481058 14 C 2.844470 2.980840 5.882155 2.434532 3.836359 15 C 3.700563 3.818375 5.621762 2.925348 5.026943 16 C 1.737349 4.184286 7.176857 2.947269 4.245012 17 C 1.721075 6.279026 9.546838 5.004204 5.905277 18 C 2.542827 6.290220 8.813906 4.101249 5.280737 19 C 8.193936 11.498830 12.302532 7.982214 9.014459 20 C 3.987575 7.568258 9.518846 4.770164 5.951231 21 C 4.706758 8.644934 10.865096 6.092326 6.946063 22 C 6.078934 9.865797 11.664284 6.971678 7.831848 23 C 6.763903 10.137574 11.256209 6.767048 7.853152 24 C 6.291259 9.239604 9.961454 5.604561 6.984639 25 C 4.976207 7.926415 9.021627 4.472542 5.981185 26 C 5.260169 2.372344 3.616784 2.351836 3.001817 27 C 6.426495 3.621316 2.344723 2.644123 3.617776 28 C 7.587601 4.074733 1.341128 4.027525 4.630721 29 C 7.819134 3.614861 2.345941 4.936182 5.113868 30 C 6.895605 2.344832 3.602874 4.786481 4.696091 31 C 5.579431 1.358923 4.057138 3.673512 3.678868 32 H 7.993344 6.950938 6.759103 4.712326 3.121944 33 H 6.840365 3.482445 4.793517 4.180953 2.135190 34 H 4.183745 4.773009 5.744414 0.973709 3.112946 35 H 2.844946 2.253081 6.207903 3.351840 4.130098 36 H 2.459719 7.191400 10.625097 6.067070 6.835568 37 H 4.432076 8.648914 11.384483 6.598521 7.218008 38 H 6.779738 10.723995 12.708939 7.995698 8.686178 39 H 7.114692 9.685020 9.807740 5.782456 7.295959 40 H 4.911850 7.314526 8.017625 3.610611 5.475748 41 H 6.580308 4.508644 2.587507 2.250825 3.716764 42 H 8.852543 4.506166 2.581160 5.977737 6.078071 43 H 7.320497 2.551362 4.504916 5.751490 5.429496 44 H 4.196402 2.288922 6.091372 3.354742 2.078626 45 H 3.532770 3.809102 6.748722 2.735427 2.036504 46 H 4.195050 4.648389 5.508143 2.566139 5.113193 47 H 3.445451 4.404588 6.596188 3.910432 5.940466 48 H 4.595105 3.503801 4.897238 3.318803 5.240262 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344797 6.324209 0.000000 9 N 8.968255 11.003376 7.624356 0.000000 10 C 1.317314 1.359068 5.620628 9.679113 0.000000 11 C 2.204088 1.315250 5.585582 11.138899 2.084753 12 C 2.426144 3.595909 3.325415 9.942559 3.463159 13 C 3.289150 4.355558 2.954964 9.974279 4.253918 14 C 4.588741 5.855035 2.475424 10.038933 5.689417 15 C 5.697830 6.848643 3.184099 10.375511 6.709024 16 C 4.671105 6.386700 1.298710 8.881522 5.931567 17 C 5.980572 8.012537 2.301881 7.754401 7.296125 18 C 5.149507 7.279628 1.380734 6.857942 6.443169 19 C 8.042812 10.145043 6.484579 1.156607 8.844343 20 C 5.487802 7.721778 2.463364 5.385441 6.688097 21 C 6.400103 8.657650 3.727745 4.825810 7.561225 22 C 7.096792 9.339896 4.870742 3.504415 8.138526 23 C 6.994411 9.175293 5.082222 2.591310 7.925682 24 C 6.163458 8.291223 4.244897 3.508567 7.088988 25 C 5.354247 7.522196 2.866252 4.830107 6.426221 26 C 4.035293 4.310319 4.421675 11.323113 4.634804 27 C 4.397660 4.343959 5.201153 11.523701 4.720545 28 C 5.483273 4.918318 6.549591 12.845049 5.573966 29 C 6.178842 5.427169 7.207824 13.912010 6.274930 30 C 5.927121 5.396162 6.671584 13.755416 6.210122 31 C 4.923222 4.860909 5.338267 12.523475 5.441556 32 H 2.097042 2.149641 6.231668 9.335354 1.080478 33 H 3.231910 2.144165 6.090724 12.101438 3.144947 34 H 3.097231 4.825705 1.979820 8.131785 4.188767 35 H 5.088359 6.133280 3.314784 10.929824 6.140259 36 H 6.853209 8.915532 3.342690 7.703659 8.157464 37 H 6.793225 9.019256 4.065612 5.629773 7.990184 38 H 7.934126 10.162827 5.829620 3.481333 8.947554 39 H 6.406977 8.399715 4.884742 3.489234 7.195474 40 H 4.939714 6.988086 2.515523 5.645365 5.981532 41 H 4.172809 4.360054 4.963716 10.738530 4.484731 42 H 7.122588 6.145868 8.282872 14.917285 7.095983 43 H 6.721946 6.096933 7.418539 14.650045 6.992097 44 H 3.258195 3.982595 4.047712 10.873853 4.127585 45 H 2.496577 4.184045 2.706046 9.111427 3.733005 46 H 5.558100 6.819848 3.003939 9.655262 6.540044 47 H 6.597061 7.853252 3.483009 10.561978 7.675530 48 H 6.056587 6.863730 4.187419 11.335425 6.923905 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334500 1.550799 0.000000 14 C 4.770534 2.548942 1.561376 0.000000 15 C 5.833718 3.914754 2.551584 1.533541 0.000000 16 C 5.428572 2.964199 2.519227 1.504763 2.480708 17 C 7.208602 4.782173 4.815574 3.914736 4.671661 18 C 6.614042 4.348082 4.261786 3.671085 4.357323 19 C 10.191552 8.873449 8.896767 8.913705 9.279552 20 C 7.281330 5.302255 5.264787 4.932396 5.493770 21 C 8.277400 6.342771 6.506340 6.140929 6.780662 22 C 9.124478 7.407568 7.565822 7.335731 7.895849 23 C 9.087036 7.585168 7.594550 7.532241 7.944889 24 C 8.185672 6.738301 6.562723 6.588087 6.884502 25 C 7.236371 5.551607 5.312936 5.228979 5.574948 26 C 3.240397 2.506113 1.523123 2.533789 3.003027 27 C 3.588883 3.563013 2.532739 3.624582 3.675318 28 C 4.245980 4.693985 3.802757 4.770295 4.680465 29 C 4.593823 5.048859 4.341791 5.120549 5.127306 30 C 4.321007 4.365819 3.838951 4.415235 4.667884 31 C 3.654599 3.092137 2.552577 3.115199 3.633719 32 H 3.127004 4.448756 5.181257 6.588325 7.550793 33 H 1.080609 2.864673 3.525257 4.844732 5.852331 34 H 4.228368 2.612881 1.929933 2.537000 3.130279 35 H 4.925141 2.758459 2.164595 1.092145 2.157139 36 H 8.140424 5.745116 5.875940 4.952004 5.670000 37 H 8.551671 6.507028 6.800603 6.305906 7.054916 38 H 9.971377 8.272068 8.529091 8.267971 8.875473 39 H 8.405931 7.187913 6.900353 7.063030 7.226881 40 H 6.671005 5.059721 4.591096 4.600673 4.799994 41 H 3.845436 3.805526 2.729191 3.872214 3.824281 42 H 5.420320 6.093611 5.424310 6.172688 6.096017 43 H 4.995641 5.041197 4.682366 5.083115 5.380577 44 H 2.757667 1.090408 2.183194 2.830081 4.241095 45 H 3.311297 1.089473 2.177593 2.737741 4.172817 46 H 5.962918 4.191638 2.756440 2.160423 1.090824 47 H 6.804437 4.716023 3.505985 2.174095 1.092176 48 H 5.817924 4.242218 2.819473 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734141 6.611645 5.701355 0.000000 20 C 3.594663 2.534810 1.472624 4.228845 0.000000 21 C 4.717836 3.031812 2.501269 3.717828 1.398058 22 C 5.971166 4.407064 3.771529 2.452553 2.418330 23 C 6.316179 5.201799 4.266668 1.434707 2.794142 24 C 5.532164 4.934316 3.760148 2.454301 2.417465 25 C 4.150513 3.753983 2.484056 3.720369 1.397432 26 C 3.861534 6.242023 5.752544 10.273635 6.754816 27 C 4.881607 7.248103 6.571913 10.538451 7.387216 28 C 6.132601 8.535317 7.922269 11.879578 8.767533 29 C 6.571723 8.977683 8.550297 12.907361 9.545173 30 C 5.856534 8.192238 7.943520 12.700857 9.071467 31 C 4.511846 6.830024 6.585496 11.448782 7.735058 32 H 6.708745 7.883365 6.941342 8.596926 6.968241 33 H 5.715850 7.639383 7.176467 11.125310 7.994711 34 H 2.505675 4.245242 3.222519 7.079032 3.802277 35 H 2.120441 4.264707 4.329259 9.791341 5.697326 36 H 3.491108 1.079132 2.201897 6.600780 2.930567 37 H 4.823591 2.746430 2.724126 4.583339 2.156613 38 H 6.860744 5.074131 4.646182 2.668897 3.401941 39 H 6.173060 5.871995 4.629505 2.672212 3.400688 40 H 3.766194 4.018015 2.680111 4.594711 2.145605 41 H 4.912542 7.164012 6.314253 9.796402 6.944140 42 H 7.637148 10.045074 9.628276 13.928206 10.617636 43 H 6.489899 8.735800 8.628747 13.577599 9.831273 44 H 3.389186 5.145268 4.979011 9.790016 6.073083 45 H 2.551506 3.920304 3.492202 8.027719 4.408005 46 H 2.761950 4.796866 4.202241 8.596152 5.104591 47 H 2.690904 4.480879 4.406198 9.457245 5.600421 48 H 3.434349 5.704174 5.410981 10.255212 6.538555 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019425 9.055884 9.010491 7.906692 6.701308 27 C 8.710604 9.615777 9.373406 8.157553 7.076337 28 C 10.091465 10.999027 10.737177 9.503183 8.444365 29 C 10.829597 11.836186 11.702584 10.525981 9.386839 30 C 10.289404 11.394236 11.422277 10.340488 9.114428 31 C 8.930743 10.057800 10.142674 9.109412 7.852636 32 H 7.748514 8.151312 7.826910 7.044485 6.582938 33 H 9.020309 9.952653 9.971089 9.050996 8.020821 34 H 5.125629 6.001312 5.830367 4.707223 3.532702 35 H 6.794500 8.060671 8.386913 7.530286 6.158576 36 H 2.929820 4.248298 5.263258 5.269912 4.273328 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146707 1.083867 2.151699 3.398587 3.866357 39 H 3.864562 3.398807 2.151046 1.083880 2.146604 40 H 3.387749 3.865442 3.390615 2.142933 1.082932 41 H 8.287168 9.077885 8.702671 7.433004 6.453045 42 H 11.907890 12.903886 12.743003 11.547184 10.429438 43 H 10.999883 12.156940 12.270448 11.237320 9.979043 44 H 7.031619 8.173752 8.474212 7.697800 6.476003 45 H 5.349076 6.434980 6.719209 5.995956 4.816117 46 H 6.457704 7.444857 7.324585 6.168842 4.938831 47 H 6.796276 7.952861 8.107296 7.141754 5.829098 48 H 7.839938 8.942183 8.942960 7.832055 6.550476 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611089 5.565234 6.393845 7.183369 7.219593 33 H 3.042761 3.466341 3.851898 3.895588 3.512713 34 H 3.200701 3.615455 4.999272 5.878894 5.635985 35 H 2.748390 4.026712 4.977718 5.028596 4.074112 36 H 7.296499 8.323290 9.605073 10.016843 9.187265 37 H 8.320017 9.150088 10.514269 11.136917 10.472964 38 H 10.033022 10.637642 12.021228 12.827326 12.339099 39 H 8.129636 8.196832 9.492681 10.610104 10.565903 40 H 5.882789 6.142705 7.491845 8.486127 8.306155 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716112 3.950515 4.873481 4.922898 3.996107 45 H 3.453902 4.477313 5.691408 6.104952 5.400439 46 H 3.319548 3.663758 4.763787 5.475636 5.252274 47 H 4.012874 4.735689 5.661604 5.993373 5.440164 48 H 2.672646 3.195700 3.950226 4.277158 3.896933 31 32 33 34 35 31 C 0.000000 32 H 6.483930 0.000000 33 H 3.058020 4.158281 0.000000 34 H 4.434146 4.814112 4.817064 0.000000 35 H 2.805569 7.113620 4.799773 3.531284 0.000000 36 H 7.828614 8.693479 8.580088 5.281675 5.211907 37 H 9.094944 8.248309 9.230088 5.663457 6.806628 38 H 10.988980 8.918128 10.804209 7.026524 8.930655 39 H 9.408755 7.054852 9.294773 4.979340 8.067563 40 H 7.100178 6.208548 7.413971 2.736073 5.613547 41 H 3.363486 5.185969 4.004682 3.177903 4.516094 42 H 3.384171 7.961041 4.658008 6.930641 6.036836 43 H 2.129966 8.021355 4.066499 6.552396 4.538957 44 H 2.769754 5.161917 2.731055 3.613374 2.597060 45 H 4.082218 4.579208 3.808978 2.518544 3.043970 46 H 4.256898 7.273130 6.134730 2.689261 3.057134 47 H 4.448002 8.510535 6.798315 3.945980 2.525971 48 H 3.098758 7.810728 5.669994 3.788971 2.475722 36 37 38 39 40 36 H 0.000000 37 H 2.316701 0.000000 38 H 4.714120 2.460133 0.000000 39 H 6.282425 4.948540 4.291517 0.000000 40 H 4.739767 4.288342 4.949276 2.474888 0.000000 41 H 8.239561 8.838564 10.122319 7.367860 5.472372 42 H 11.080170 12.219794 13.899455 11.591228 9.509636 43 H 9.681042 11.097950 13.068790 11.517199 9.215169 44 H 6.043327 7.053025 8.983038 8.205655 6.031946 45 H 4.831171 5.465752 7.258943 6.560884 4.499887 46 H 5.806007 6.889754 8.470731 6.395668 4.056853 47 H 5.370626 6.979093 8.883896 7.560678 5.167530 48 H 6.700208 8.116083 9.932190 8.098392 5.710655 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441462 5.919380 4.469392 0.000000 45 H 4.560385 7.160310 6.041322 1.774007 0.000000 46 H 3.499757 6.436991 6.087598 4.752844 4.375518 47 H 4.900833 6.914258 6.022181 4.939784 4.826474 48 H 3.547585 5.178795 4.598595 4.434789 4.737025 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338055 0.0735402 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1355655845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0944589984 Hartrees. 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-44707.chk" B after Tr= -0.000000 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000391 -0.000000284 2 9 0.000000023 -0.000000120 -0.000000126 3 9 0.000000344 0.000000313 0.000000179 4 8 0.000000136 0.000000086 0.000000034 5 7 -0.000000295 -0.000000024 0.000000200 6 7 -0.000000155 0.000000094 0.000000191 7 7 -0.000000257 0.000000118 0.000000414 8 7 0.000000052 -0.000000044 0.000000030 9 7 -0.000000169 0.000000097 0.000000163 10 6 -0.000000292 0.000000352 0.000000189 11 6 -0.000000077 0.000000288 0.000000199 12 6 -0.000000224 -0.000000041 0.000000006 13 6 0.000000064 -0.000000007 -0.000000025 14 6 0.000000079 -0.000000116 -0.000000170 15 6 0.000000285 -0.000000118 -0.000000233 16 6 0.000000101 -0.000000208 -0.000000043 17 6 -0.000000033 -0.000000309 -0.000000239 18 6 -0.000000023 -0.000000169 -0.000000281 19 6 0.000000044 -0.000000013 0.000000268 20 6 -0.000000109 -0.000000099 -0.000000105 21 6 -0.000000201 -0.000000188 -0.000000172 22 6 -0.000000387 -0.000000090 0.000000009 23 6 -0.000000153 0.000000023 -0.000000041 24 6 0.000000007 0.000000124 -0.000000080 25 6 -0.000000029 0.000000065 0.000000016 26 6 0.000000160 0.000000081 -0.000000059 27 6 0.000000175 0.000000178 0.000000078 28 6 0.000000241 0.000000220 0.000000119 29 6 0.000000225 0.000000146 0.000000090 30 6 0.000000186 0.000000016 0.000000004 31 6 0.000000112 0.000000004 -0.000000094 32 1 -0.000000363 0.000000287 0.000000363 33 1 -0.000000223 0.000000136 0.000000175 34 1 0.000000028 0.000000071 0.000000047 35 1 0.000000059 -0.000000120 -0.000000202 36 1 -0.000000165 -0.000000366 -0.000000272 37 1 -0.000000266 -0.000000305 -0.000000157 38 1 -0.000000295 -0.000000220 -0.000000015 39 1 0.000000086 0.000000194 0.000000149 40 1 0.000000110 0.000000092 0.000000059 41 1 0.000000247 0.000000222 0.000000146 42 1 0.000000295 0.000000190 0.000000068 43 1 0.000000134 -0.000000024 -0.000000067 44 1 -0.000000155 -0.000000115 -0.000000026 45 1 -0.000000179 -0.000000061 0.000000018 46 1 0.000000331 -0.000000015 -0.000000120 47 1 0.000000317 -0.000000171 -0.000000256 48 1 0.000000341 -0.000000063 -0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000414 RMS 0.000000182 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 0.000000077 Search for a local minimum. Step number 185 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 122 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 DE= -1.59D-11 DEPred=-5.37D-12 R= 2.96D+00 Trust test= 2.96D+00 RLast= 4.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- -0.12654 0.00000 0.00000 0.00032 0.00250 Eigenvalues --- 0.00352 0.00615 0.00754 0.00824 0.00945 Eigenvalues --- 0.01276 0.01460 0.01539 0.01641 0.01711 Eigenvalues --- 0.01763 0.01822 0.01922 0.02067 0.02128 Eigenvalues --- 0.02132 0.02171 0.02178 0.02193 0.02201 Eigenvalues --- 0.02232 0.02334 0.02459 0.02560 0.02774 Eigenvalues --- 0.02841 0.02975 0.03027 0.03171 0.04145 Eigenvalues --- 0.04359 0.04460 0.04736 0.05016 0.05213 Eigenvalues --- 0.05435 0.05525 0.06078 0.06304 0.06893 Eigenvalues --- 0.07158 0.07634 0.08054 0.08579 0.09488 Eigenvalues --- 0.11400 0.12061 0.13027 0.13489 0.13902 Eigenvalues --- 0.14219 0.14591 0.14721 0.15439 0.15479 Eigenvalues --- 0.15581 0.15746 0.15811 0.15991 0.16074 Eigenvalues --- 0.16269 0.16790 0.17802 0.18300 0.18796 Eigenvalues --- 0.20220 0.20403 0.21390 0.21638 0.22057 Eigenvalues --- 0.22358 0.22649 0.22823 0.22964 0.23498 Eigenvalues --- 0.23530 0.24112 0.24982 0.25285 0.25661 Eigenvalues --- 0.26151 0.26895 0.27898 0.28531 0.28647 Eigenvalues --- 0.29473 0.31120 0.31307 0.31699 0.32109 Eigenvalues --- 0.32735 0.33625 0.34045 0.34651 0.34834 Eigenvalues --- 0.35060 0.35371 0.35589 0.35605 0.35823 Eigenvalues --- 0.35920 0.36014 0.36333 0.36411 0.36786 Eigenvalues --- 0.37090 0.37312 0.37784 0.38805 0.39992 Eigenvalues --- 0.40393 0.41623 0.42082 0.43097 0.43823 Eigenvalues --- 0.44803 0.45005 0.45786 0.46752 0.46915 Eigenvalues --- 0.47647 0.48772 0.49483 0.50673 0.51359 Eigenvalues --- 0.52076 0.53765 0.55776 0.60066 0.61660 Eigenvalues --- 0.74321 1.22795 4.74453 Eigenvalue 2 is 1.61D-08 Eigenvector: D76 D63 D17 D19 D65 1 0.26108 -0.22985 0.22791 0.22554 -0.21523 D18 D67 D75 D7 D5 1 0.20860 -0.20522 0.20225 0.19373 0.18367 Eigenvalue 3 is 3.21D-06 Eigenvector: D18 D19 D17 D65 D70 1 0.25427 0.23905 0.23760 -0.20082 0.18922 D29 D77 D5 D7 D63 1 -0.17357 -0.16275 -0.15052 -0.14945 -0.14568 Use linear search instead of GDIIS. RFO step: Lambda=-1.26538989D-01 EMin=-1.26538985D-01 I= 1 Eig= -1.27D-01 Dot1= -7.68D-09 I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= -7.68D-09. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= -3.87D-09. Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.04115810 RMS(Int)= 0.00025503 Iteration 2 RMS(Cart)= 0.00059348 RMS(Int)= 0.00003297 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00003297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 0.01274 0.01273 3.29585 R2 3.25236 -0.00000 0.00000 0.00923 0.00923 3.26159 R3 2.56799 -0.00000 0.00000 0.00587 0.00587 2.57386 R4 2.53436 0.00000 0.00000 -0.00752 -0.00752 2.52684 R5 2.65095 0.00000 0.00000 -0.00801 -0.00801 2.64294 R6 1.84004 0.00000 0.00000 -0.00681 -0.00681 1.83324 R7 2.55414 0.00000 0.00000 -0.00927 -0.00925 2.54489 R8 2.54570 0.00000 0.00000 -0.01406 -0.01406 2.53164 R9 2.72666 0.00000 0.00000 -0.01393 -0.01393 2.71273 R10 2.48936 0.00000 0.00000 -0.00163 -0.00163 2.48774 R11 2.56827 -0.00000 0.00000 -0.00879 -0.00880 2.55947 R12 2.48546 -0.00000 0.00000 0.00347 0.00346 2.48892 R13 2.45421 0.00000 0.00000 -0.00633 -0.00634 2.44787 R14 2.60921 -0.00000 0.00000 0.00625 0.00625 2.61546 R15 2.18567 0.00000 0.00000 0.00950 0.00950 2.19517 R16 2.04181 -0.00000 0.00000 -0.00186 -0.00186 2.03995 R17 2.04206 0.00000 0.00000 0.00666 0.00666 2.04872 R18 2.93059 -0.00000 0.00000 0.01643 0.01643 2.94702 R19 2.06057 -0.00000 0.00000 0.00585 0.00585 2.06642 R20 2.05881 0.00000 0.00000 -0.00497 -0.00497 2.05384 R21 2.95057 0.00000 0.00000 -0.00623 -0.00623 2.94434 R22 2.87829 0.00000 0.00000 -0.01619 -0.01619 2.86209 R23 2.89797 0.00000 0.00000 0.01608 0.01608 2.91405 R24 2.84359 0.00000 0.00000 -0.00954 -0.00954 2.83405 R25 2.06386 0.00000 0.00000 0.01135 0.01135 2.07520 R26 2.06136 0.00000 0.00000 -0.00436 -0.00436 2.05699 R27 2.06391 0.00000 0.00000 -0.00053 -0.00053 2.06339 R28 2.06258 -0.00000 0.00000 -0.00254 -0.00254 2.06004 R29 2.57710 -0.00000 0.00000 0.00757 0.00758 2.58468 R30 2.03926 0.00000 0.00000 0.01439 0.01439 2.05365 R31 2.78286 -0.00000 0.00000 0.00671 0.00671 2.78957 R32 2.71120 0.00000 0.00000 -0.00335 -0.00335 2.70786 R33 2.64195 -0.00000 0.00000 0.00680 0.00680 2.64874 R34 2.64076 -0.00000 0.00000 0.00347 0.00346 2.64423 R35 2.61441 0.00000 0.00000 -0.00970 -0.00971 2.60470 R36 2.04903 0.00000 0.00000 0.00574 0.00574 2.05477 R37 2.64086 0.00000 0.00000 -0.02124 -0.02123 2.61963 R38 2.04821 0.00000 0.00000 -0.00523 -0.00523 2.04298 R39 2.63929 0.00000 0.00000 -0.01172 -0.01171 2.62758 R40 2.61617 0.00000 0.00000 -0.00288 -0.00288 2.61328 R41 2.04824 0.00000 0.00000 -0.00129 -0.00129 2.04694 R42 2.04644 -0.00000 0.00000 -0.00248 -0.00248 2.04397 R43 2.62958 -0.00000 0.00000 -0.00852 -0.00852 2.62105 R44 2.63054 -0.00000 0.00000 0.00325 0.00324 2.63378 R45 2.61577 -0.00000 0.00000 0.00287 0.00288 2.61865 R46 2.04317 0.00000 0.00000 -0.00463 -0.00463 2.03854 R47 2.61484 -0.00000 0.00000 -0.00169 -0.00168 2.61316 R48 2.62515 -0.00000 0.00000 0.00428 0.00429 2.62944 R49 2.04654 0.00000 0.00000 -0.00157 -0.00157 2.04497 R50 2.61111 -0.00000 0.00000 0.02019 0.02018 2.63129 R51 2.04715 -0.00000 0.00000 0.00616 0.00616 2.05331 A1 1.55983 -0.00000 0.00000 -0.00484 -0.00485 1.55499 A2 1.87129 -0.00000 0.00000 0.00986 0.00986 1.88115 A3 1.91139 -0.00000 0.00000 0.00790 0.00787 1.91926 A4 2.10248 0.00000 0.00000 0.00005 0.00003 2.10251 A5 2.26616 0.00000 0.00000 -0.00884 -0.00885 2.25730 A6 1.78736 0.00000 0.00000 -0.00863 -0.00863 1.77873 A7 1.78766 0.00000 0.00000 -0.00752 -0.00757 1.78009 A8 1.96260 -0.00000 0.00000 0.00438 0.00437 1.96697 A9 2.00995 0.00000 0.00000 0.00833 0.00830 2.01825 A10 2.12365 -0.00000 0.00000 -0.00247 -0.00248 2.12118 A11 2.14956 -0.00000 0.00000 -0.00592 -0.00593 2.14364 A12 1.92835 0.00000 0.00000 -0.00018 -0.00020 1.92815 A13 2.14303 -0.00000 0.00000 0.00070 0.00072 2.14374 A14 2.21180 0.00000 0.00000 -0.00053 -0.00051 2.21129 A15 1.95291 -0.00000 0.00000 -0.02781 -0.02778 1.92513 A16 1.91093 0.00000 0.00000 -0.00402 -0.00381 1.90712 A17 1.85398 0.00000 0.00000 0.01519 0.01504 1.86902 A18 1.92479 0.00000 0.00000 0.02869 0.02869 1.95348 A19 1.91805 0.00000 0.00000 -0.00688 -0.00687 1.91119 A20 1.90135 -0.00000 0.00000 -0.00560 -0.00561 1.89574 A21 1.91807 -0.00000 0.00000 0.00237 0.00238 1.92044 A22 1.92542 -0.00000 0.00000 0.00228 0.00228 1.92770 A23 1.86601 0.00000 0.00000 -0.00613 -0.00613 1.85988 A24 1.91940 0.00000 0.00000 -0.00116 -0.00116 1.91824 A25 1.90637 0.00000 0.00000 0.00313 0.00314 1.90951 A26 1.92782 -0.00000 0.00000 -0.00056 -0.00056 1.92726 A27 1.93838 -0.00000 0.00000 0.01104 0.01103 1.94941 A28 1.92829 0.00000 0.00000 -0.01599 -0.01600 1.91228 A29 1.88523 0.00000 0.00000 0.00494 0.00483 1.89006 A30 1.91050 -0.00000 0.00000 0.00375 0.00382 1.91432 A31 1.90815 0.00000 0.00000 0.00202 0.00196 1.91011 A32 1.89248 -0.00000 0.00000 -0.00603 -0.00604 1.88644 A33 1.91399 0.00000 0.00000 -0.00385 -0.00385 1.91013 A34 1.93145 -0.00000 0.00000 -0.00044 -0.00044 1.93101 A35 1.93000 0.00000 0.00000 0.00240 0.00240 1.93240 A36 1.90149 0.00000 0.00000 0.00257 0.00257 1.90406 A37 1.89358 0.00000 0.00000 -0.00115 -0.00114 1.89243 A38 1.89263 0.00000 0.00000 0.00051 0.00051 1.89314 A39 1.98376 0.00000 0.00000 0.00243 0.00242 1.98618 A40 2.13780 -0.00000 0.00000 0.00502 0.00502 2.14282 A41 2.16148 0.00000 0.00000 -0.00738 -0.00738 2.15410 A42 1.92862 0.00000 0.00000 0.00358 0.00359 1.93221 A43 2.11514 -0.00000 0.00000 -0.00594 -0.00595 2.10919 A44 2.23918 0.00000 0.00000 0.00242 0.00241 2.24159 A45 1.98988 0.00000 0.00000 -0.00552 -0.00553 1.98434 A46 2.08302 0.00000 0.00000 0.00134 0.00132 2.08434 A47 2.21023 -0.00000 0.00000 0.00430 0.00428 2.21450 A48 2.11537 -0.00000 0.00000 -0.00173 -0.00173 2.11364 A49 2.09193 0.00000 0.00000 0.00736 0.00736 2.09929 A50 2.07588 0.00000 0.00000 -0.00563 -0.00564 2.07025 A51 2.10804 0.00000 0.00000 0.00107 0.00106 2.10910 A52 2.09622 -0.00000 0.00000 0.00070 0.00070 2.09692 A53 2.07874 -0.00000 0.00000 -0.00167 -0.00167 2.07707 A54 2.09142 -0.00000 0.00000 0.00317 0.00317 2.09459 A55 2.10213 0.00000 0.00000 -0.00653 -0.00654 2.09559 A56 2.08960 -0.00000 0.00000 0.00341 0.00340 2.09300 A57 2.09402 0.00000 0.00000 -0.00953 -0.00955 2.08447 A58 2.09750 0.00000 0.00000 0.00804 0.00802 2.10553 A59 2.09166 -0.00000 0.00000 0.00152 0.00151 2.09317 A60 2.09290 -0.00000 0.00000 0.00592 0.00592 2.09882 A61 2.08973 -0.00000 0.00000 0.00503 0.00502 2.09475 A62 2.10055 0.00000 0.00000 -0.01096 -0.01097 2.08958 A63 2.10640 0.00000 0.00000 -0.00602 -0.00602 2.10038 A64 2.08099 0.00000 0.00000 0.00401 0.00401 2.08500 A65 2.09578 -0.00000 0.00000 0.00201 0.00201 2.09779 A66 2.10508 -0.00000 0.00000 -0.00794 -0.00794 2.09714 A67 2.13234 0.00000 0.00000 0.00903 0.00902 2.14137 A68 2.04530 -0.00000 0.00000 -0.00138 -0.00142 2.04388 A69 2.09118 -0.00000 0.00000 0.00273 0.00272 2.09390 A70 2.09001 0.00000 0.00000 -0.00290 -0.00289 2.08712 A71 2.10194 0.00000 0.00000 0.00015 0.00016 2.10210 A72 2.07174 -0.00000 0.00000 0.00079 0.00079 2.07252 A73 2.07411 -0.00000 0.00000 -0.00643 -0.00644 2.06767 A74 2.13734 0.00000 0.00000 0.00564 0.00563 2.14297 A75 2.06441 -0.00000 0.00000 -0.00361 -0.00362 2.06079 A76 2.09257 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-1.75108 0.00000 0.00000 -0.00332 -0.00331 -1.75439 D66 1.37134 0.00000 0.00000 0.00101 0.00101 1.37235 D67 0.32929 0.00000 0.00000 -0.00227 -0.00231 0.32698 D68 -2.83147 0.00000 0.00000 0.00206 0.00201 -2.82945 D69 -0.01316 -0.00000 0.00000 0.00003 0.00001 -0.01315 D70 3.14046 -0.00000 0.00000 -0.01199 -0.01200 3.12845 D71 3.10428 0.00000 0.00000 0.00257 0.00256 3.10684 D72 -0.02529 0.00000 0.00000 -0.00945 -0.00945 -0.03474 D73 2.85368 0.00000 0.00000 -0.00809 -0.00811 2.84557 D74 -0.28888 0.00000 0.00000 -0.00554 -0.00554 -0.29442 D75 -0.30051 0.00000 0.00000 0.00447 0.00447 -0.29604 D76 2.84012 0.00000 0.00000 0.00702 0.00704 2.84716 D77 3.12811 -0.00000 0.00000 0.00424 0.00426 3.13237 D78 -0.03432 0.00000 0.00000 0.01009 0.01009 -0.02424 D79 -0.01253 -0.00000 0.00000 0.00170 0.00172 -0.01081 D80 3.10822 0.00000 0.00000 0.00755 0.00755 3.11578 D81 -3.13129 -0.00000 0.00000 -0.00806 -0.00804 -3.13933 D82 0.00515 0.00000 0.00000 -0.00753 -0.00752 -0.00238 D83 0.00936 -0.00000 0.00000 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0.00035 -3.11069 D102 0.01924 -0.00000 0.00000 -0.00077 -0.00082 0.01842 D103 -0.00132 -0.00000 0.00000 -0.00959 -0.00960 -0.01093 D104 3.12895 0.00000 0.00000 -0.01077 -0.01077 3.11818 D105 -0.02424 0.00000 0.00000 0.00829 0.00825 -0.01599 D106 3.10847 0.00000 0.00000 0.00530 0.00523 3.11371 D107 -3.13342 0.00000 0.00000 0.01880 0.01881 -3.11461 D108 -0.00070 0.00000 0.00000 0.01580 0.01579 0.01509 D109 -3.14079 0.00000 0.00000 0.00435 0.00437 -3.13642 D110 0.00246 0.00000 0.00000 -0.00386 -0.00388 -0.00142 D111 0.01220 0.00000 0.00000 0.00557 0.00556 0.01776 D112 -3.12774 -0.00000 0.00000 -0.00264 -0.00269 -3.13042 D113 -3.14142 -0.00000 0.00000 0.00348 0.00348 -3.13794 D114 -0.00177 -0.00000 0.00000 -0.00293 -0.00291 -0.00468 D115 -0.00148 -0.00000 0.00000 0.01170 0.01171 0.01023 D116 3.13816 0.00000 0.00000 0.00530 0.00532 -3.13970 D117 -0.00055 -0.00000 0.00000 -0.00569 -0.00566 -0.00621 D118 3.14123 -0.00000 0.00000 -0.00490 -0.00489 3.13634 D119 -3.14016 -0.00000 0.00000 0.00085 0.00087 -3.13928 D120 0.00162 -0.00000 0.00000 0.00164 0.00164 0.00326 D121 3.13450 0.00000 0.00000 -0.01115 -0.01117 3.12333 D122 0.00165 0.00000 0.00000 -0.00818 -0.00817 -0.00652 D123 -0.00727 -0.00000 0.00000 -0.01192 -0.01192 -0.01919 D124 -3.14012 0.00000 0.00000 -0.00894 -0.00892 3.13415 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.245644 0.000006 NO RMS Displacement 0.041192 0.000004 NO Predicted change in Energy=-9.883141D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.022889 7.885789 6.625797 2 9 0 -2.039904 10.821507 2.861307 3 9 0 2.380065 9.546855 0.007418 4 8 0 1.043926 8.385984 4.420821 5 7 0 1.112520 11.072287 5.134097 6 7 0 2.096500 10.726237 5.985932 7 7 0 2.797019 12.337436 4.563352 8 7 0 -0.521237 7.382094 6.449220 9 7 0 3.793418 4.449039 12.035147 10 6 0 3.080062 11.510604 5.598082 11 6 0 1.549574 12.015739 4.289321 12 6 0 -0.141239 10.373285 5.147741 13 6 0 -0.094405 9.158973 4.170361 14 6 0 -1.383137 8.298262 4.331473 15 6 0 -1.369169 7.070825 3.398136 16 6 0 -1.511510 7.848006 5.756231 17 6 0 -2.219700 7.211041 7.996394 18 6 0 -0.892185 7.015669 7.731290 19 6 0 3.023295 4.893354 11.287559 20 6 0 0.125039 6.473702 8.653584 21 6 0 -0.105199 6.420540 10.035178 22 6 0 0.844046 5.903436 10.890386 23 6 0 2.048990 5.436842 10.388306 24 6 0 2.298961 5.491865 9.021611 25 6 0 1.346171 6.002310 8.159044 26 6 0 0.030259 9.662727 2.747490 27 6 0 1.158405 9.362756 1.998438 28 6 0 1.285096 9.856233 0.709765 29 6 0 0.322521 10.650524 0.114153 30 6 0 -0.811497 10.971068 0.853990 31 6 0 -0.931082 10.475847 2.149862 32 1 0 4.040435 11.497584 6.090853 33 1 0 0.930971 12.432297 3.502455 34 1 0 0.950504 7.999005 5.305483 35 1 0 -2.250458 8.928436 4.093642 36 1 0 -2.767921 6.980864 8.906060 37 1 0 -1.035560 6.802189 10.448794 38 1 0 0.651641 5.864666 11.953520 39 1 0 3.239383 5.126310 8.627548 40 1 0 1.537959 6.036178 7.095103 41 1 0 1.937899 8.754516 2.429877 42 1 0 0.468419 11.009454 -0.896263 43 1 0 -1.606988 11.593949 0.454196 44 1 0 -0.945521 11.069824 4.895329 45 1 0 -0.296921 10.016518 6.162487 46 1 0 -0.474476 6.480866 3.588754 47 1 0 -2.250207 6.448477 3.567530 48 1 0 -1.361231 7.381042 2.353108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.874021 0.000000 3 F 8.703677 5.413460 0.000000 4 O 4.653074 4.227750 4.755104 0.000000 5 N 5.429599 3.894386 5.496949 2.780233 0.000000 6 N 5.889458 5.184805 6.100326 3.005706 1.346697 7 N 7.611974 5.347039 5.358892 4.325231 2.182633 8 N 2.557958 5.197021 7.389219 2.751715 4.244554 9 N 9.355980 12.601403 13.139694 9.002067 9.933738 10 C 7.172272 5.846268 5.966727 3.910888 2.068484 11 C 6.589615 4.043485 5.011966 3.667165 1.339688 12 C 4.083649 3.005597 5.784711 2.425365 1.435514 13 C 4.028174 2.874475 4.858348 1.398585 2.458907 14 C 2.850061 2.993242 5.866696 2.430290 3.816769 15 C 3.717090 3.847815 5.628894 2.932329 5.018370 16 C 1.744086 4.183479 7.146978 2.933087 4.203400 17 C 1.725959 6.279882 9.509869 4.981614 5.848561 18 C 2.553257 6.286366 8.762004 4.072529 5.217318 19 C 8.200185 11.479578 12.219264 7.954148 8.927227 20 C 4.001919 7.559157 9.449105 4.734708 5.874427 21 C 4.720566 8.635741 10.793810 6.058421 6.866017 22 C 6.088483 9.847370 11.578983 6.932407 7.741057 23 C 6.773313 10.117776 11.169810 6.731900 7.761568 24 C 6.308160 9.229312 9.884594 5.578379 6.903733 25 C 4.998702 7.921880 8.948840 4.443824 5.908432 26 C 5.245998 2.375143 3.611510 2.336157 2.975574 27 C 6.409142 3.619625 2.343183 2.614407 3.571688 28 C 7.578972 4.076336 1.337147 3.998966 4.591653 29 C 7.825410 3.627278 2.337299 4.918938 5.099198 30 C 6.908181 2.358109 3.595988 4.779910 4.693762 31 C 5.578355 1.362028 4.051763 3.664074 3.665747 32 H 7.951212 6.917918 6.600785 4.631429 3.109494 33 H 6.786679 3.439741 4.758249 4.150760 2.131863 34 H 4.188543 4.783624 5.701664 0.970107 3.082318 35 H 2.845272 2.268634 6.206562 3.354738 4.121682 36 H 2.466475 7.198582 10.595843 6.051604 6.784193 37 H 4.442856 8.644859 11.323516 6.570322 7.148006 38 H 6.780246 10.699674 12.619640 7.953143 8.592803 39 H 7.130062 9.672419 9.725548 5.756914 7.216814 40 H 4.943950 7.322944 7.954198 3.594084 5.421157 41 H 6.555139 4.503499 2.586816 2.213337 3.655970 42 H 8.861597 4.521763 2.571036 5.956944 6.064986 43 H 7.337839 2.564813 4.504086 5.749130 5.437768 44 H 4.177087 2.323054 6.104968 3.374323 2.071847 45 H 3.490783 3.818873 6.728426 2.736771 2.039303 46 H 4.206168 4.671286 5.511321 2.574364 5.097822 47 H 3.466396 4.434678 6.611638 3.915782 5.928043 48 H 4.612131 3.543397 4.918364 3.327180 5.242007 6 7 8 9 10 6 N 0.000000 7 N 2.260624 0.000000 8 N 4.272058 6.254816 0.000000 9 N 8.881203 10.910882 7.643406 0.000000 10 C 1.316454 1.354411 5.544221 9.581774 0.000000 11 C 2.200098 1.317079 5.515804 11.058373 2.076152 12 C 2.415495 3.582284 3.284124 9.900231 3.445734 13 C 3.248489 4.314788 2.921076 9.957586 4.200690 14 C 4.554138 5.817421 2.463145 10.047877 5.643012 15 C 5.663002 6.815573 3.181979 10.398271 6.659359 16 C 4.621116 6.335721 1.295357 8.894944 5.875557 17 C 5.918458 7.951929 2.303863 7.752275 7.233645 18 C 5.074133 7.208831 1.384042 6.860442 6.366613 19 C 7.936544 10.033968 6.493617 1.161634 8.727048 20 C 5.393244 7.632355 2.470237 5.384351 6.590799 21 C 6.307368 8.565827 3.735876 4.804780 7.466087 22 C 6.991546 9.232649 4.875898 3.482032 8.027987 23 C 6.881923 9.061337 5.089840 2.594392 7.803841 24 C 6.054337 8.184496 4.259540 3.521688 6.968206 25 C 5.253656 7.427502 2.883490 4.840026 6.317136 26 C 3.985965 4.255159 4.382721 11.296216 4.565285 27 C 4.317315 4.255885 5.153026 11.481439 4.611231 28 C 5.408625 4.826221 6.505808 12.798192 5.463926 29 C 6.134372 5.363225 7.178275 13.878604 6.198165 30 C 5.903662 5.352356 6.653690 13.739010 6.159687 31 C 4.893299 4.815515 5.312603 12.504486 5.389825 32 H 2.094008 2.141190 6.154229 9.223754 1.079496 33 H 3.230597 2.148636 6.024689 12.030497 3.140026 34 H 3.035475 4.773086 1.963348 8.122365 4.117275 35 H 5.070394 6.108922 3.306074 10.938965 6.111086 36 H 6.798350 8.861181 3.353303 7.697564 8.103096 37 H 6.717521 8.942373 4.073992 5.601149 7.914349 38 H 7.831641 10.055544 5.828855 3.446945 8.841121 39 H 6.296309 8.289373 4.896523 3.518151 7.068398 40 H 4.851689 6.906580 2.543412 5.657751 5.881198 41 H 4.069197 4.257595 4.907750 10.688373 4.351791 42 H 7.077815 6.082212 8.251865 14.876695 7.017717 43 H 6.713333 6.069037 7.406679 14.640101 6.959522 44 H 3.249825 3.965306 4.024170 10.829098 4.110167 45 H 2.502666 4.185254 2.659459 9.067295 3.735620 46 H 5.511765 6.778785 2.999443 9.679091 6.478456 47 H 6.560622 7.819590 3.487853 10.593569 7.626273 48 H 6.028569 6.836817 4.181354 11.353807 6.878098 11 12 13 14 15 11 C 0.000000 12 C 2.508663 0.000000 13 C 3.298171 1.559493 0.000000 14 C 4.735210 2.552318 1.558079 0.000000 15 C 5.810805 3.933850 2.565486 1.542048 0.000000 16 C 5.375134 2.936824 2.498361 1.499715 2.486943 17 C 7.143875 4.736519 4.790600 3.913251 4.678359 18 C 6.542938 4.302584 4.232070 3.666719 4.359677 19 C 10.093343 8.817102 8.863976 8.910509 9.288602 20 C 7.196546 5.250579 5.230499 4.927906 5.496267 21 C 8.188980 6.285899 6.472651 6.139317 6.787549 22 C 9.023972 7.343589 7.525819 7.329043 7.899046 23 C 8.984928 7.525230 7.557198 7.526782 7.950862 24 C 8.094263 6.692512 6.535328 6.590228 6.897230 25 C 7.153842 5.512328 5.286717 5.231712 5.583999 26 C 3.197222 2.509086 1.514553 2.523580 3.016570 27 C 3.526965 3.553640 2.515613 3.610489 3.687917 28 C 4.188871 4.690139 3.790108 4.760620 4.693714 29 C 4.560866 5.062504 4.341817 5.121347 5.143987 30 C 4.297383 4.386672 3.846586 4.423071 4.689943 31 C 3.619698 3.101879 2.552763 3.115390 3.652982 32 H 3.117434 4.431694 5.123895 6.538059 7.490711 33 H 1.084135 2.845370 3.494588 4.809638 5.834973 34 H 4.186361 2.618012 1.930249 2.546395 3.143307 35 H 4.899998 2.765415 2.169700 1.098149 2.170511 36 H 8.081152 5.703765 5.858216 4.957823 5.683470 37 H 8.473673 6.453967 6.771922 6.307191 7.063656 38 H 9.868228 8.202129 8.484492 8.255804 8.873167 39 H 8.315041 7.146216 6.873357 7.062947 7.236480 40 H 6.605127 5.042065 4.579364 4.613835 4.815543 41 H 3.774110 3.785500 2.706128 3.854025 3.835237 42 H 5.391826 6.107895 5.423258 6.173172 6.109942 43 H 4.984975 5.066341 4.693282 5.093618 5.402035 44 H 2.736331 1.093503 2.213895 2.861992 4.291044 45 H 3.303813 1.086843 2.178294 2.735851 4.179529 46 H 5.934846 4.206235 2.766763 2.163382 1.088515 47 H 6.778918 4.727466 3.515349 2.181083 1.091897 48 H 5.805354 4.272222 2.840475 2.180757 1.090129 16 17 18 19 20 16 C 0.000000 17 C 2.434253 0.000000 18 C 2.230965 1.367753 0.000000 19 C 7.738864 6.610025 5.699321 0.000000 20 C 3.600230 2.544281 1.476177 4.223176 0.000000 21 C 4.724908 3.041816 2.506277 3.699761 1.401655 22 C 5.974072 4.412658 3.772459 2.434572 2.417738 23 C 6.320363 5.204876 4.266491 1.432936 2.790328 24 C 5.543808 4.942159 3.764349 2.453038 2.413584 25 C 4.164906 3.768676 2.494014 3.718889 1.399265 26 C 3.837029 6.214828 5.718049 10.229271 6.712735 27 C 4.852208 7.212278 6.525283 10.475741 7.328400 28 C 6.109075 8.507385 7.881063 11.812757 8.711573 29 C 6.561313 8.967868 8.526925 12.856290 9.508245 30 C 5.854529 8.193582 7.934037 12.669002 9.051910 31 C 4.499816 6.819196 6.567090 11.414852 7.709147 32 H 6.652480 7.822713 6.863624 8.464998 6.865662 33 H 5.662238 7.575205 7.109627 11.037270 7.917608 34 H 2.507487 4.232267 3.201092 7.051721 3.770639 35 H 2.116028 4.264020 4.328518 9.790139 5.697524 36 H 3.500275 1.086747 2.213523 6.600562 2.947910 37 H 4.831191 2.753835 2.729645 4.563057 2.162793 38 H 6.857058 5.071111 4.640629 2.647960 3.396735 39 H 6.182482 5.877589 4.630638 2.678922 3.393418 40 H 3.791380 4.038890 2.696245 4.592272 2.148636 41 H 4.876968 7.117167 6.256032 9.723436 6.871907 42 H 7.626962 10.036597 9.603969 13.870098 10.577832 43 H 6.492517 8.744716 8.627148 13.553570 9.820733 44 H 3.382544 5.111785 4.947898 9.734521 6.032820 45 H 2.518475 3.864065 3.438107 7.971011 4.351455 46 H 2.764502 4.796483 4.197748 8.603848 5.100193 47 H 2.700883 4.494138 4.416200 9.477715 5.613410 48 H 3.438298 5.710740 5.410946 10.258513 6.536686 21 22 23 24 25 21 C 0.000000 22 C 1.378348 0.000000 23 C 2.394346 1.386248 0.000000 24 C 2.769430 2.403848 1.390456 0.000000 25 C 2.408582 2.778872 2.404853 1.382891 0.000000 26 C 7.977501 9.005625 8.961889 7.868145 6.664473 27 C 8.651157 9.546331 9.305688 8.099977 7.020037 28 C 10.034950 10.929966 10.667179 9.442586 8.387384 29 C 10.793630 11.787028 11.649953 10.481455 9.347408 30 C 10.271337 11.364460 11.389172 10.315360 9.094389 31 C 8.905380 10.022713 10.106649 9.082631 7.829986 32 H 7.649860 8.034109 7.691980 6.905848 6.460226 33 H 8.938195 9.859772 9.879337 8.972296 7.949902 34 H 5.096672 5.966061 5.797107 4.681207 3.505161 35 H 6.796582 8.057438 8.384467 7.536055 6.166478 36 H 2.946007 4.259660 5.271023 5.282401 4.294339 37 H 1.087339 2.129714 3.373764 3.856531 3.399324 38 H 2.135846 1.081100 2.141380 3.383597 3.859969 39 H 3.852621 3.385558 2.147961 1.083195 2.138019 40 H 3.389947 3.860480 3.386081 2.141690 1.081620 41 H 8.213543 8.994742 8.622987 7.363846 6.383427 42 H 11.869438 12.850588 12.684389 11.496039 10.384630 43 H 10.991576 12.136868 12.245925 11.220182 9.967560 44 H 6.981406 8.113866 8.418455 7.659406 6.448518 45 H 5.288246 6.369637 6.658399 5.948587 4.774920 46 H 6.457273 7.442160 7.327467 6.179483 4.942804 47 H 6.814126 7.968418 8.125853 7.166383 5.849359 48 H 7.843110 8.940452 8.942815 7.838044 6.552848 26 27 28 29 30 26 C 0.000000 27 C 1.387002 0.000000 28 C 2.400912 1.385730 0.000000 29 C 2.827653 2.430552 1.382824 0.000000 30 C 2.450643 2.788717 2.378941 1.391439 0.000000 31 C 1.393736 2.372311 2.714635 2.397112 1.392419 32 H 5.534103 5.441641 6.264347 7.089524 7.158436 33 H 3.008616 3.425767 3.815839 3.876276 3.490810 34 H 3.187186 3.583237 4.968085 5.863005 5.635033 35 H 2.748269 4.024781 4.981121 5.042037 4.091247 36 H 7.276688 8.294859 9.585090 10.015731 9.197019 37 H 8.284246 9.098269 10.467154 11.111205 10.463748 38 H 9.978095 10.563952 11.948050 12.774324 12.305108 39 H 8.090281 8.137754 9.427762 10.559494 10.535608 40 H 5.858904 6.098046 7.445085 8.455953 8.296058 41 H 2.136543 1.078752 2.144462 3.401010 3.867260 42 H 3.909295 3.401028 2.139207 1.082154 2.168650 43 H 3.416049 3.874313 3.383655 2.174554 1.086564 44 H 2.746868 3.966430 4.895651 4.964211 4.044767 45 H 3.448829 4.459225 5.679846 6.112939 5.418127 46 H 3.329673 3.674329 4.772606 5.485810 5.268247 47 H 4.025469 4.751180 5.681372 6.016805 5.466902 48 H 2.701457 3.225143 3.978717 4.305515 3.929103 31 32 33 34 35 31 C 0.000000 32 H 6.425834 0.000000 33 H 3.020670 4.152381 0.000000 34 H 4.430920 4.733343 4.785955 0.000000 35 H 2.813097 7.082706 4.769490 3.546626 0.000000 36 H 7.825285 8.641751 8.520497 5.275173 5.217296 37 H 9.076285 8.173378 9.155162 5.641849 6.810643 38 H 10.948959 8.808209 10.706647 6.988642 8.921129 39 H 9.379272 6.904320 9.218069 4.952521 8.071606 40 H 7.089586 6.090802 7.361107 2.720392 5.632586 41 H 3.357445 5.034663 3.961111 3.132867 4.510066 42 H 3.394439 7.862402 4.646198 6.910634 6.051618 43 H 2.140627 7.979635 4.054127 6.557390 4.556817 44 H 2.809022 5.145097 2.705116 3.632226 2.632699 45 H 4.088313 4.583814 3.797299 2.522079 3.046367 46 H 4.270687 7.198082 6.115738 2.698605 3.065881 47 H 4.468734 8.451795 6.777185 3.958431 2.535151 48 H 3.131159 7.752075 5.664836 3.800331 2.492913 36 37 38 39 40 36 H 0.000000 37 H 2.326591 0.000000 38 H 4.714479 2.447407 0.000000 39 H 6.293222 4.939702 4.278279 0.000000 40 H 4.765774 4.296163 4.941578 2.463959 0.000000 41 H 8.199484 8.772461 10.035211 7.298553 5.414208 42 H 11.081019 12.193168 13.842663 11.532242 9.473084 43 H 9.698573 11.098625 13.044559 11.494405 9.213097 44 H 6.010549 7.004412 8.914183 8.171184 6.028621 45 H 4.779982 5.408320 7.188442 6.518904 4.481034 46 H 5.812369 6.890443 8.462691 6.404452 4.067200 47 H 5.389932 6.996590 8.893053 7.582052 5.192684 48 H 6.714172 8.122885 9.925672 8.100498 5.718433 41 42 43 44 45 41 H 0.000000 42 H 4.278706 0.000000 43 H 4.952970 2.544147 0.000000 44 H 4.444459 5.961997 4.520609 0.000000 45 H 4.529840 7.169213 6.065406 1.770826 0.000000 46 H 3.511699 6.443023 6.103413 4.794534 4.376809 47 H 4.914500 6.936778 6.048344 4.982179 4.824940 48 H 3.574435 5.203019 4.627618 4.499202 4.752880 46 47 48 46 H 0.000000 47 H 1.776154 0.000000 48 H 1.767335 1.770530 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2355260 0.0744432 0.0660719 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3140.0202032196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3139.9788199573 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= 0.029189 0.001249 0.005412 Rot= 1.000000 0.000110 0.000547 -0.000565 Ang= 0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RCAM-B3LYP) = -1794.79675918 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0073 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.004130594 -0.001861107 0.000581840 2 9 0.002097633 -0.001015170 -0.001816498 3 9 0.003510522 -0.001099418 -0.001389543 4 8 0.002438206 0.000366206 -0.001674581 5 7 -0.004002274 -0.001180883 0.002615313 6 7 0.002302836 0.000138880 0.000693429 7 7 -0.001663567 -0.001230670 -0.003107232 8 7 0.001275677 -0.003636194 0.004916538 9 7 -0.007765555 0.004811013 -0.008391446 10 6 0.005915613 0.000784520 0.004973597 11 6 0.000364479 0.007023901 -0.005110343 12 6 -0.001887315 -0.003116805 -0.004104254 13 6 -0.005359470 0.001788408 0.001517595 14 6 -0.004719485 0.000054491 -0.002592861 15 6 -0.000269616 0.004171931 0.002966674 16 6 -0.004040527 -0.001248441 0.001371534 17 6 0.000110838 -0.001054314 0.002837581 18 6 -0.002625090 0.001460458 -0.000250300 19 6 0.009452747 -0.005505519 0.009122325 20 6 -0.001398610 0.000327021 0.001107362 21 6 -0.005333877 0.002687790 -0.005172466 22 6 -0.006383640 0.001985273 0.004561394 23 6 0.006667748 -0.003277019 0.001135231 24 6 0.002887374 -0.001112691 -0.006014728 25 6 -0.003709759 0.001909478 0.001281884 26 6 -0.002878909 0.004516474 -0.003268847 27 6 0.001913937 0.000700582 -0.004985487 28 6 -0.001859867 -0.000668485 0.001448275 29 6 -0.003109645 0.001045620 0.003106223 30 6 -0.001208950 -0.002617784 0.007360587 31 6 -0.000609180 0.002692149 -0.005838795 32 1 0.000776860 -0.000173226 0.000616753 33 1 0.001309451 -0.000616722 0.002137976 34 1 -0.001206920 -0.000848212 0.003072359 35 1 0.003403408 -0.001864703 -0.000309392 36 1 0.003023816 0.001082421 -0.004234234 37 1 0.001728586 -0.000439957 -0.001164870 38 1 0.000074617 -0.000040553 0.002105414 39 1 0.000835985 -0.000272472 0.000554166 40 1 0.000104473 0.000208295 -0.000910518 41 1 0.001308784 -0.000943978 0.000048365 42 1 -0.000074281 0.000199490 -0.000486939 43 1 0.001892654 -0.001209136 0.000753575 44 1 0.000728445 -0.003143094 -0.001800315 45 1 0.000846057 0.000296652 0.001779631 46 1 0.001138297 -0.000964899 0.000398366 47 1 -0.000063796 0.000065250 0.000250207 48 1 -0.000069305 0.000825147 -0.000690546 ------------------------------------------------------------------- Cartesian Forces: Max 0.009452747 RMS 0.003052971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012388846 RMS 0.002147341 Search for a local minimum. Step number 186 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00002 0.00189 0.00230 0.00276 Eigenvalues --- 0.00462 0.00686 0.00781 0.00965 0.01196 Eigenvalues --- 0.01267 0.01616 0.01710 0.01719 0.01773 Eigenvalues --- 0.01872 0.01933 0.01973 0.02089 0.02111 Eigenvalues --- 0.02152 0.02177 0.02196 0.02216 0.02226 Eigenvalues --- 0.02280 0.02404 0.02522 0.02528 0.02698 Eigenvalues --- 0.02930 0.03092 0.03814 0.03833 0.04276 Eigenvalues --- 0.04531 0.04744 0.04812 0.05241 0.05346 Eigenvalues --- 0.05436 0.05602 0.05919 0.06396 0.06712 Eigenvalues --- 0.07464 0.07926 0.08422 0.08664 0.09166 Eigenvalues --- 0.11241 0.11753 0.12497 0.13104 0.13514 Eigenvalues --- 0.14562 0.14630 0.14936 0.15165 0.15440 Eigenvalues --- 0.15472 0.15785 0.15808 0.15969 0.16052 Eigenvalues --- 0.16357 0.17654 0.17934 0.18775 0.19522 Eigenvalues --- 0.19820 0.20961 0.21572 0.21799 0.22299 Eigenvalues --- 0.22437 0.22648 0.22808 0.23105 0.23275 Eigenvalues --- 0.23522 0.24264 0.24964 0.25203 0.26163 Eigenvalues --- 0.26622 0.26911 0.27390 0.27639 0.29548 Eigenvalues --- 0.29822 0.31448 0.31781 0.32680 0.32998 Eigenvalues --- 0.33467 0.33987 0.34312 0.34734 0.34835 Eigenvalues --- 0.35193 0.35460 0.35521 0.35569 0.35674 Eigenvalues --- 0.35811 0.35971 0.36239 0.36466 0.36956 Eigenvalues --- 0.37195 0.38002 0.38239 0.39119 0.40569 Eigenvalues --- 0.41016 0.41664 0.42360 0.42528 0.43564 Eigenvalues --- 0.44366 0.45718 0.46367 0.46666 0.47212 Eigenvalues --- 0.47773 0.48059 0.48509 0.49454 0.50145 Eigenvalues --- 0.52025 0.52681 0.53710 0.54316 0.56155 Eigenvalues --- 0.60255 0.64580 1.21955 RFO step: Lambda= 0.00000000D+00 EMin= 4.51370193D-07 Quartic linear search produced a step of -0.99999. Iteration 1 RMS(Cart)= 0.04278443 RMS(Int)= 0.00029366 Iteration 2 RMS(Cart)= 0.00060445 RMS(Int)= 0.00001092 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29585 -0.00252 -0.01273 0.00171 -0.01102 3.28482 R2 3.26159 -0.00246 -0.00923 0.00015 -0.00908 3.25251 R3 2.57386 -0.00291 -0.00587 -0.00060 -0.00647 2.56739 R4 2.52684 0.00386 0.00752 -0.00070 0.00682 2.53366 R5 2.64294 0.00152 0.00801 0.00192 0.00993 2.65287 R6 1.83324 0.00326 0.00681 0.00028 0.00709 1.84032 R7 2.54489 0.00561 0.00925 0.00301 0.01226 2.55715 R8 2.53164 0.00614 0.01406 0.00246 0.01653 2.54817 R9 2.71273 0.00666 0.01393 -0.00039 0.01354 2.72627 R10 2.48774 0.00244 0.00163 0.00182 0.00344 2.49118 R11 2.55947 0.00357 0.00880 -0.00268 0.00611 2.56558 R12 2.48892 0.00131 -0.00346 0.00113 -0.00233 2.48659 R13 2.44787 0.00287 0.00634 -0.00085 0.00549 2.45336 R14 2.61546 -0.00207 -0.00625 0.00157 -0.00468 2.61078 R15 2.19517 -0.01239 -0.00950 -0.00106 -0.01056 2.18461 R16 2.03995 0.00097 0.00186 -0.00038 0.00148 2.04143 R17 2.04872 -0.00254 -0.00666 0.00038 -0.00629 2.04243 R18 2.94702 -0.00191 -0.01643 -0.00216 -0.01859 2.92842 R19 2.06642 -0.00212 -0.00585 -0.00245 -0.00830 2.05812 R20 2.05384 0.00144 0.00497 -0.00063 0.00434 2.05817 R21 2.94434 0.00257 0.00623 -0.00189 0.00434 2.94868 R22 2.86209 0.00538 0.01620 0.00043 0.01662 2.87871 R23 2.91405 -0.00503 -0.01608 -0.00002 -0.01610 2.89795 R24 2.83405 0.00454 0.00954 -0.00126 0.00828 2.84234 R25 2.07520 -0.00369 -0.01135 -0.00100 -0.01235 2.06285 R26 2.05699 0.00153 0.00436 -0.00051 0.00385 2.06084 R27 2.06339 0.00005 0.00053 0.00080 0.00133 2.06472 R28 2.06004 0.00090 0.00254 -0.00027 0.00226 2.06231 R29 2.58468 -0.00490 -0.00758 0.00081 -0.00677 2.57791 R30 2.05365 -0.00530 -0.01439 0.00159 -0.01280 2.04085 R31 2.78957 -0.00354 -0.00671 0.00133 -0.00538 2.78419 R32 2.70786 0.00187 0.00335 0.00234 0.00569 2.71355 R33 2.64874 -0.00262 -0.00680 0.00112 -0.00569 2.64306 R34 2.64423 -0.00096 -0.00346 0.00145 -0.00202 2.64221 R35 2.60470 0.00509 0.00971 -0.00071 0.00900 2.61370 R36 2.05477 -0.00208 -0.00574 0.00076 -0.00499 2.04979 R37 2.61963 0.01058 0.02123 -0.00065 0.02059 2.64022 R38 2.04298 0.00206 0.00523 -0.00050 0.00473 2.04771 R39 2.62758 0.00503 0.01171 0.00139 0.01310 2.64069 R40 2.61328 0.00206 0.00288 0.00217 0.00506 2.61834 R41 2.04694 0.00062 0.00129 0.00109 0.00239 2.04933 R42 2.04397 0.00092 0.00248 0.00113 0.00361 2.04757 R43 2.62105 0.00467 0.00852 -0.00229 0.00624 2.62729 R44 2.63378 -0.00204 -0.00324 0.00049 -0.00275 2.63103 R45 2.61865 -0.00190 -0.00288 -0.00065 -0.00353 2.61513 R46 2.03854 0.00150 0.00463 -0.00099 0.00364 2.04218 R47 2.61316 0.00090 0.00168 -0.00211 -0.00042 2.61273 R48 2.62944 -0.00191 -0.00429 -0.00144 -0.00572 2.62372 R49 2.04497 0.00051 0.00157 -0.00036 0.00120 2.04618 R50 2.63129 -0.00976 -0.02018 0.00025 -0.01994 2.61136 R51 2.05331 -0.00236 -0.00616 0.00054 -0.00562 2.04768 A1 1.55499 0.00141 0.00485 0.00100 0.00585 1.56084 A2 1.88115 -0.00184 -0.00986 -0.00198 -0.01184 1.86931 A3 1.91926 -0.00304 -0.00787 -0.00247 -0.01034 1.90892 A4 2.10251 0.00125 -0.00003 -0.00249 -0.00253 2.09998 A5 2.25730 0.00183 0.00885 0.00511 0.01395 2.27126 A6 1.77873 0.00324 0.00863 0.00001 0.00864 1.78737 A7 1.78009 0.00312 0.00757 -0.00029 0.00728 1.78737 A8 1.96697 -0.00062 -0.00437 0.00026 -0.00411 1.96286 A9 2.01825 -0.00312 -0.00830 0.00143 -0.00690 2.01136 A10 2.12118 0.00131 0.00248 -0.00209 0.00037 2.12155 A11 2.14364 0.00182 0.00593 0.00073 0.00664 2.15028 A12 1.92815 -0.00017 0.00020 0.00136 0.00156 1.92971 A13 2.14374 0.00011 -0.00072 -0.00067 -0.00139 2.14235 A14 2.21129 0.00006 0.00052 -0.00068 -0.00017 2.21112 A15 1.92513 0.00745 0.02778 -0.00278 0.02500 1.95014 A16 1.90712 -0.00047 0.00381 0.00141 0.00521 1.91233 A17 1.86902 -0.00353 -0.01504 -0.00012 -0.01513 1.85389 A18 1.95348 -0.00489 -0.02869 -0.00085 -0.02953 1.92395 A19 1.91119 -0.00025 0.00687 0.00058 0.00746 1.91864 A20 1.89574 0.00165 0.00561 0.00186 0.00749 1.90323 A21 1.92044 -0.00083 -0.00238 -0.00353 -0.00591 1.91454 A22 1.92770 -0.00024 -0.00228 -0.00255 -0.00483 1.92287 A23 1.85988 0.00170 0.00613 0.00199 0.00812 1.86801 A24 1.91824 0.00125 0.00116 0.00242 0.00357 1.92182 A25 1.90951 -0.00083 -0.00314 0.00086 -0.00228 1.90723 A26 1.92726 -0.00107 0.00056 0.00077 0.00133 1.92859 A27 1.94941 -0.00239 -0.01103 -0.00028 -0.01128 1.93813 A28 1.91228 0.00464 0.01601 -0.00169 0.01428 1.92656 A29 1.89006 -0.00103 -0.00483 0.00358 -0.00123 1.88883 A30 1.91432 -0.00179 -0.00382 -0.00299 -0.00681 1.90751 A31 1.91011 0.00107 -0.00196 0.00116 -0.00076 1.90935 A32 1.88644 -0.00043 0.00604 0.00032 0.00633 1.89277 A33 1.91013 0.00025 0.00385 -0.00057 0.00329 1.91342 A34 1.93101 -0.00025 0.00044 -0.00003 0.00041 1.93142 A35 1.93240 -0.00080 -0.00240 -0.00003 -0.00244 1.92996 A36 1.90406 0.00000 -0.00257 0.00011 -0.00246 1.90160 A37 1.89243 0.00037 0.00114 0.00035 0.00150 1.89393 A38 1.89314 0.00046 -0.00051 0.00019 -0.00032 1.89282 A39 1.98618 -0.00217 -0.00242 -0.00077 -0.00318 1.98299 A40 2.14282 -0.00157 -0.00502 -0.00116 -0.00618 2.13664 A41 2.15410 0.00374 0.00738 0.00193 0.00931 2.16341 A42 1.93221 -0.00047 -0.00359 -0.00112 -0.00471 1.92750 A43 2.10919 0.00064 0.00595 0.00174 0.00768 2.11688 A44 2.24159 -0.00017 -0.00241 -0.00050 -0.00291 2.23868 A45 1.98434 0.00185 0.00553 0.00062 0.00616 1.99050 A46 2.08434 -0.00105 -0.00132 -0.00013 -0.00144 2.08290 A47 2.21450 -0.00080 -0.00428 -0.00050 -0.00477 2.20973 A48 2.11364 -0.00016 0.00173 -0.00022 0.00151 2.11515 A49 2.09929 -0.00229 -0.00736 -0.00047 -0.00784 2.09146 A50 2.07025 0.00246 0.00564 0.00069 0.00633 2.07658 A51 2.10910 -0.00024 -0.00106 0.00009 -0.00097 2.10813 A52 2.09692 -0.00032 -0.00070 -0.00138 -0.00207 2.09485 A53 2.07707 0.00056 0.00167 0.00136 0.00304 2.08011 A54 2.09459 -0.00130 -0.00317 0.00003 -0.00313 2.09146 A55 2.09559 0.00105 0.00654 0.00050 0.00704 2.10263 A56 2.09300 0.00025 -0.00340 -0.00052 -0.00392 2.08908 A57 2.08447 0.00222 0.00955 -0.00207 0.00746 2.09193 A58 2.10553 -0.00067 -0.00802 0.00131 -0.00672 2.09880 A59 2.09317 -0.00155 -0.00151 0.00078 -0.00074 2.09244 A60 2.09882 -0.00145 -0.00592 -0.00028 -0.00619 2.09263 A61 2.09475 -0.00012 -0.00502 0.00014 -0.00488 2.08987 A62 2.08958 0.00157 0.01097 0.00014 0.01111 2.10069 A63 2.10038 0.00208 0.00602 -0.00137 0.00465 2.10503 A64 2.08500 -0.00117 -0.00401 0.00034 -0.00368 2.08132 A65 2.09779 -0.00091 -0.00201 0.00106 -0.00096 2.09683 A66 2.09714 0.00417 0.00794 0.00123 0.00915 2.10629 A67 2.14137 -0.00403 -0.00902 -0.00022 -0.00927 2.13210 A68 2.04388 -0.00013 0.00142 -0.00080 0.00060 2.04448 A69 2.09390 -0.00132 -0.00272 0.00024 -0.00248 2.09142 A70 2.08712 0.00125 0.00289 0.00058 0.00347 2.09059 A71 2.10210 0.00007 -0.00016 -0.00087 -0.00103 2.10107 A72 2.07252 0.00013 -0.00079 -0.00014 -0.00094 2.07158 A73 2.06767 0.00196 0.00644 -0.00085 0.00557 2.07324 A74 2.14297 -0.00208 -0.00563 0.00102 -0.00463 2.13834 A75 2.06079 0.00124 0.00362 -0.00045 0.00315 2.06394 A76 2.09305 -0.00048 -0.00049 0.00002 -0.00047 2.09258 A77 2.12931 -0.00076 -0.00310 0.00046 -0.00265 2.12666 A78 2.07476 0.00122 0.00329 -0.00014 0.00314 2.07790 A79 2.13305 -0.00081 -0.00586 0.00036 -0.00550 2.12755 A80 2.07537 -0.00041 0.00258 -0.00022 0.00236 2.07773 A81 2.07786 -0.00031 0.00194 0.00127 0.00321 2.08107 A82 2.05531 -0.00076 -0.00205 -0.00146 -0.00351 2.05181 A83 2.14995 0.00107 0.00014 0.00018 0.00032 2.15027 A84 3.11941 0.00129 0.02009 0.00104 0.02113 3.14054 A85 3.15131 -0.00035 -0.00678 0.00005 -0.00672 3.14459 D1 -0.00770 0.00046 0.00682 -0.00212 0.00469 -0.00300 D2 3.12036 0.00024 0.00297 -0.00224 0.00073 3.12109 D3 0.01147 -0.00028 -0.00362 0.00108 -0.00253 0.00895 D4 -3.11041 -0.00010 -0.00116 -0.00500 -0.00618 -3.11660 D5 1.14633 0.00044 0.01194 -0.01939 -0.00744 1.13889 D6 -0.97456 -0.00042 0.01354 -0.01842 -0.00489 -0.97945 D7 -3.06833 -0.00001 0.01045 -0.01912 -0.00867 -3.07700 D8 0.01025 -0.00012 -0.00128 -0.00138 -0.00265 0.00760 D9 3.06333 0.00035 0.01002 0.00059 0.01054 3.07387 D10 -0.02158 0.00083 0.01047 0.00182 0.01228 -0.00931 D11 3.12099 0.00035 0.01056 0.00490 0.01545 3.13644 D12 -3.06451 0.00038 -0.00149 0.00019 -0.00132 -3.06584 D13 0.07806 -0.00010 -0.00140 0.00327 0.00185 0.07991 D14 -1.56892 -0.00124 -0.02158 -0.01236 -0.03395 -1.60287 D15 2.55977 0.00028 -0.00655 -0.01040 -0.01696 2.54281 D16 0.50953 0.00052 -0.00686 -0.01329 -0.02015 0.48938 D17 1.46505 -0.00094 -0.00879 -0.01052 -0.01932 1.44574 D18 -0.68944 0.00057 0.00623 -0.00856 -0.00232 -0.69176 D19 -2.73969 0.00082 0.00593 -0.01145 -0.00551 -2.74520 D20 0.00408 -0.00064 -0.00837 0.00054 -0.00783 -0.00376 D21 3.12945 0.00018 0.00129 0.00525 0.00652 3.13596 D22 -0.01642 0.00107 0.01434 0.00049 0.01484 -0.00158 D23 -3.14156 0.00024 0.00457 -0.00425 0.00030 -3.14126 D24 0.02199 -0.00104 -0.01418 -0.00133 -0.01553 0.00646 D25 -3.12063 -0.00055 -0.01428 -0.00456 -0.01886 -3.13949 D26 0.00170 -0.00050 -0.00806 0.00254 -0.00552 -0.00382 D27 -3.12625 -0.00022 -0.00404 0.00269 -0.00135 -3.12760 D28 0.00753 0.00027 0.00525 -0.00167 0.00357 0.01110 D29 -3.13408 0.00001 -0.00581 -0.00100 -0.00681 -3.14089 D30 0.88370 -0.00017 0.00459 0.00845 0.01303 0.89673 D31 3.01022 -0.00019 0.00096 0.00454 0.00549 3.01571 D32 -1.15405 -0.00126 0.00038 0.00758 0.00794 -1.14611 D33 3.01102 0.00112 0.00883 0.00771 0.01656 3.02758 D34 -1.14565 0.00109 0.00519 0.00381 0.00901 -1.13663 D35 0.97326 0.00003 0.00461 0.00685 0.01147 0.98473 D36 -1.16890 -0.00014 0.00198 0.00989 0.01188 -1.15703 D37 0.95762 -0.00016 -0.00166 0.00599 0.00433 0.96195 D38 3.07653 -0.00123 -0.00224 0.00902 0.00679 3.08332 D39 -1.00320 -0.00068 -0.01424 0.00282 -0.01142 -1.01462 D40 1.12158 -0.00134 -0.01550 -0.00230 -0.01781 1.10378 D41 -3.10776 0.00015 -0.00200 -0.00081 -0.00279 -3.11055 D42 -3.12539 -0.00030 -0.01054 0.00731 -0.00323 -3.12862 D43 -1.00061 -0.00096 -0.01180 0.00219 -0.00962 -1.01022 D44 1.05323 0.00053 0.00170 0.00368 0.00540 1.05864 D45 1.04955 0.00061 -0.00774 0.00418 -0.00358 1.04597 D46 -3.10885 -0.00005 -0.00900 -0.00095 -0.00996 -3.11882 D47 -1.05501 0.00144 0.00449 0.00055 0.00506 -1.04996 D48 -0.04171 0.00038 0.01025 0.00375 0.01400 -0.02771 D49 -3.13905 0.00010 -0.00049 -0.00198 -0.00247 -3.14152 D50 2.03397 -0.00009 0.00921 0.00114 0.01036 2.04433 D51 -1.06337 -0.00037 -0.00153 -0.00459 -0.00611 -1.06948 D52 -2.13576 0.00024 0.00898 0.00519 0.01417 -2.12159 D53 1.05008 -0.00004 -0.00176 -0.00053 -0.00230 1.04778 D54 0.98368 0.00176 0.00722 0.00468 0.01190 0.99559 D55 3.08231 0.00177 0.00678 0.00442 0.01122 3.09353 D56 -1.10142 0.00165 0.00485 0.00462 0.00948 -1.09193 D57 -1.13992 -0.00129 -0.00306 0.00906 0.00598 -1.13394 D58 0.95870 -0.00128 -0.00349 0.00880 0.00530 0.96400 D59 3.05817 -0.00140 -0.00543 0.00900 0.00356 3.06173 D60 3.07650 -0.00034 -0.00697 0.00975 0.00279 3.07928 D61 -1.10807 -0.00033 -0.00740 0.00950 0.00210 -1.10596 D62 0.99140 -0.00046 -0.00933 0.00970 0.00037 0.99176 D63 2.38308 0.00072 0.00914 0.00030 0.00945 2.39254 D64 -0.77335 0.00042 0.00482 0.00014 0.00497 -0.76839 D65 -1.75439 -0.00039 0.00334 -0.00311 0.00022 -1.75418 D66 1.37235 -0.00068 -0.00099 -0.00327 -0.00427 1.36808 D67 0.32698 -0.00038 0.00234 -0.00323 -0.00090 0.32609 D68 -2.82945 -0.00068 -0.00199 -0.00340 -0.00538 -2.83484 D69 -0.01315 0.00008 -0.00001 0.00005 0.00005 -0.01310 D70 3.12845 0.00036 0.01200 -0.00068 0.01132 3.13978 D71 3.10684 -0.00011 -0.00256 0.00675 0.00418 3.11102 D72 -0.03474 0.00018 0.00945 0.00602 0.01546 -0.01928 D73 2.84557 0.00022 0.00811 -0.00301 0.00510 2.85067 D74 -0.29442 0.00021 0.00554 -0.00406 0.00148 -0.29294 D75 -0.29604 -0.00008 -0.00447 -0.00224 -0.00671 -0.30275 D76 2.84716 -0.00008 -0.00704 -0.00329 -0.01033 2.83683 D77 3.13237 -0.00003 -0.00426 -0.00479 -0.00907 3.12330 D78 -0.02424 -0.00017 -0.01009 0.00063 -0.00947 -0.03371 D79 -0.01081 -0.00003 -0.00172 -0.00376 -0.00549 -0.01630 D80 3.11578 -0.00017 -0.00755 0.00167 -0.00590 3.10988 D81 -3.13933 0.00013 0.00804 -0.00060 0.00743 -3.13191 D82 -0.00238 0.00012 0.00752 0.00603 0.01354 0.01117 D83 0.00383 0.00012 0.00553 -0.00163 0.00389 0.00772 D84 3.14079 0.00011 0.00501 0.00500 0.01001 -3.13239 D85 0.00862 -0.00007 -0.00195 0.00602 0.00406 0.01268 D86 -3.13710 -0.00020 -0.00763 0.00912 0.00150 -3.13560 D87 -3.11814 0.00008 0.00384 0.00069 0.00451 -3.11363 D88 0.01933 -0.00006 -0.00183 0.00378 0.00195 0.02128 D89 -3.13417 -0.00020 -0.00789 -0.00640 -0.01429 3.13473 D90 0.00067 0.00004 0.00184 -0.00289 -0.00104 -0.00038 D91 0.01154 -0.00006 -0.00228 -0.00949 -0.01177 -0.00023 D92 -3.13680 0.00018 0.00745 -0.00598 0.00147 -3.13533 D93 3.12716 0.00032 0.01180 0.00107 0.01287 3.14003 D94 -0.00522 0.00010 0.00417 0.00019 0.00436 -0.00087 D95 -0.00760 0.00007 0.00198 -0.00247 -0.00048 -0.00808 D96 -3.13998 -0.00016 -0.00565 -0.00335 -0.00899 3.13421 D97 0.00527 -0.00013 -0.00565 0.00472 -0.00094 0.00433 D98 -3.13165 -0.00012 -0.00512 -0.00196 -0.00710 -3.13875 D99 3.13768 0.00009 0.00194 0.00559 0.00755 -3.13796 D100 0.00076 0.00010 0.00247 -0.00109 0.00138 0.00214 D101 -3.11069 0.00006 -0.00035 -0.00336 -0.00374 -3.11442 D102 0.01842 0.00005 0.00082 -0.00750 -0.00671 0.01171 D103 -0.01093 0.00022 0.00960 0.00207 0.01167 0.00074 D104 3.11818 0.00021 0.01077 -0.00208 0.00869 3.12688 D105 -0.01599 -0.00007 -0.00825 0.00417 -0.00411 -0.02011 D106 3.11371 0.00002 -0.00523 0.00335 -0.00192 3.11179 D107 -3.11461 -0.00045 -0.01881 -0.00144 -0.02025 -3.13485 D108 0.01509 -0.00036 -0.01579 -0.00226 -0.01805 -0.00295 D109 -3.13642 -0.00017 -0.00437 -0.00449 -0.00885 3.13792 D110 -0.00142 0.00012 0.00388 0.00073 0.00461 0.00319 D111 0.01776 -0.00017 -0.00556 -0.00032 -0.00589 0.01188 D112 -3.13042 0.00013 0.00269 0.00490 0.00757 -3.12286 D113 -3.13794 -0.00002 -0.00348 0.00181 -0.00167 -3.13961 D114 -0.00468 0.00016 0.00291 0.00683 0.00975 0.00506 D115 0.01023 -0.00031 -0.01171 -0.00340 -0.01511 -0.00488 D116 -3.13970 -0.00013 -0.00532 0.00162 -0.00370 3.13979 D117 -0.00621 0.00015 0.00566 0.00316 0.00883 0.00262 D118 3.13634 0.00016 0.00489 0.00520 0.01008 -3.13677 D119 -3.13928 -0.00004 -0.00087 -0.00197 -0.00283 3.14107 D120 0.00326 -0.00003 -0.00164 0.00007 -0.00158 0.00169 D121 3.12333 0.00026 0.01118 -0.00117 0.00999 3.13331 D122 -0.00652 0.00017 0.00817 -0.00039 0.00778 0.00126 D123 -0.01919 0.00025 0.01192 -0.00315 0.00877 -0.01042 D124 3.13415 0.00016 0.00892 -0.00236 0.00656 3.14071 Item Value Threshold Converged? Maximum Force 0.012389 0.000002 NO RMS Force 0.002147 0.000001 NO Maximum Displacement 0.249259 0.000006 NO RMS Displacement 0.042782 0.000004 NO Predicted change in Energy=-4.094037D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003243 7.875120 6.629895 2 9 0 -2.038217 10.804246 2.859075 3 9 0 2.338310 9.519765 -0.056124 4 8 0 1.065626 8.395962 4.427464 5 7 0 1.132212 11.116880 5.107283 6 7 0 2.111377 10.816787 5.991757 7 7 0 2.811563 12.404941 4.544336 8 7 0 -0.504344 7.378473 6.474823 9 7 0 3.785556 4.381905 12.023788 10 6 0 3.089668 11.615127 5.613003 11 6 0 1.575870 12.060058 4.251798 12 6 0 -0.112420 10.387528 5.123438 13 6 0 -0.076282 9.169559 4.166007 14 6 0 -1.363742 8.306671 4.346682 15 6 0 -1.341664 7.084051 3.421246 16 6 0 -1.490891 7.847757 5.773408 17 6 0 -2.216728 7.202951 8.005379 18 6 0 -0.890341 7.012297 7.749831 19 6 0 2.999760 4.829187 11.303435 20 6 0 0.112601 6.460167 8.677173 21 6 0 -0.129824 6.398252 10.053257 22 6 0 0.808806 5.858539 10.913880 23 6 0 2.021383 5.381888 10.409432 24 6 0 2.280711 5.451879 9.038100 25 6 0 1.330689 5.984897 8.181861 26 6 0 0.038243 9.662568 2.729199 27 6 0 1.151814 9.348862 1.958166 28 6 0 1.252648 9.832867 0.665628 29 6 0 0.280849 10.632877 0.093638 30 6 0 -0.837613 10.952206 0.851764 31 6 0 -0.935836 10.464939 2.141138 32 1 0 4.039160 11.629486 6.128036 33 1 0 0.967396 12.455768 3.450974 34 1 0 0.965288 8.031423 5.324928 35 1 0 -2.227983 8.928385 4.105477 36 1 0 -2.763714 6.973612 8.907902 37 1 0 -1.056663 6.789055 10.459235 38 1 0 0.613358 5.808065 11.978515 39 1 0 3.225506 5.087501 8.649977 40 1 0 1.526613 6.038639 7.117549 41 1 0 1.940446 8.740135 2.376939 42 1 0 0.404046 10.989618 -0.921249 43 1 0 -1.636744 11.570877 0.460868 44 1 0 -0.929757 11.054777 4.853437 45 1 0 -0.253620 10.049441 6.149099 46 1 0 -0.445851 6.493345 3.615893 47 1 0 -2.222113 6.458780 3.587444 48 1 0 -1.331269 7.394897 2.375177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.871360 0.000000 3 F 8.714350 5.413157 0.000000 4 O 4.655928 4.230072 4.794291 0.000000 5 N 5.470772 3.899205 5.537709 2.805348 0.000000 6 N 5.934641 5.199324 6.189558 3.066104 1.353186 7 N 7.660339 5.377982 5.450912 4.374227 2.190029 8 N 2.552489 5.211749 7.437680 2.773404 4.303972 9 N 9.347964 12.615656 13.206680 9.011926 10.011902 10 C 7.221169 5.876806 6.090491 3.983123 2.082219 11 C 6.643593 4.071654 5.058913 3.703621 1.348433 12 C 4.115636 3.001614 5.795425 2.416299 1.442680 13 C 4.038987 2.868703 4.876402 1.403840 2.477603 14 C 2.843812 2.984254 5.878902 2.432350 3.834785 15 C 3.698927 3.826365 5.618453 2.920382 5.022598 16 C 1.738254 4.187329 7.172296 2.940726 4.244003 17 C 1.721154 6.283760 9.544832 4.999859 5.910432 18 C 2.542258 6.294123 8.811612 4.096151 5.284069 19 C 8.194860 11.506075 12.307665 7.983843 9.023033 20 C 3.987721 7.572800 9.517636 4.766087 5.955560 21 C 4.707131 8.649336 10.864397 6.088472 6.951320 22 C 6.078721 9.871446 11.665546 6.969797 7.840365 23 C 6.763724 10.143481 11.258344 6.766243 7.860887 24 C 6.292195 9.245611 9.962727 5.603751 6.990180 25 C 4.976395 7.931438 9.020809 4.469787 5.985790 26 C 5.259377 2.373180 3.615069 2.354551 2.994507 27 C 6.423509 3.620232 2.344002 2.648185 3.611538 28 C 7.584053 4.072416 1.340755 4.031263 4.625093 29 C 7.817490 3.613180 2.344056 4.939809 5.108396 30 C 6.895304 2.343638 3.600367 4.789816 4.692203 31 C 5.579451 1.358604 4.054793 3.676112 3.674216 32 H 7.996410 6.949938 6.751863 4.710576 3.123307 33 H 6.844988 3.480169 4.774857 4.176746 2.136152 34 H 4.180503 4.773889 5.749440 0.973857 3.097624 35 H 2.843076 2.260174 6.206423 3.351866 4.133284 36 H 2.461586 7.196417 10.623903 6.063105 6.840294 37 H 4.430863 8.651453 11.382240 6.593066 7.222509 38 H 6.779398 10.731116 12.711597 7.995006 8.698652 39 H 7.116801 9.691362 9.809601 5.782786 7.299724 40 H 4.912236 7.318035 8.014903 3.606389 5.475880 41 H 6.578446 4.508078 2.585713 2.255753 3.709035 42 H 8.850395 4.504427 2.578815 5.981093 6.073682 43 H 7.320030 2.549569 4.502821 5.754717 5.427928 44 H 4.191106 2.295414 6.094285 3.351462 2.078464 45 H 3.538257 3.818216 6.745624 2.727348 2.036010 46 H 4.187334 4.657496 5.513119 2.561867 5.107994 47 H 3.445678 4.409923 6.591106 3.907370 5.937955 48 H 4.596601 3.515338 4.887955 3.310456 5.233193 6 7 8 9 10 6 N 0.000000 7 N 2.259982 0.000000 8 N 4.347109 6.323560 0.000000 9 N 8.977527 11.011811 7.627167 0.000000 10 C 1.318277 1.357645 5.622179 9.690301 0.000000 11 C 2.204529 1.315849 5.584476 11.146326 2.083849 12 C 2.425596 3.599305 3.321786 9.943670 3.464108 13 C 3.291287 4.353215 2.953280 9.978986 4.254156 14 C 4.591667 5.853892 2.475703 10.042760 5.690546 15 C 5.697748 6.842696 3.179956 10.372739 6.706053 16 C 4.673237 6.386677 1.298263 8.883709 5.932986 17 C 5.987235 8.020177 2.303403 7.754569 7.304013 18 C 5.155121 7.284222 1.381565 6.859278 6.449228 19 C 8.053230 10.154452 6.487920 1.156047 8.856528 20 C 5.494243 7.726906 2.464599 5.386057 6.695198 21 C 6.406421 8.664888 3.729114 4.824816 7.569463 22 C 7.106914 9.350803 4.872350 3.503339 8.151070 23 C 7.004433 9.184063 5.083974 2.591992 7.937268 24 C 6.171801 8.295830 4.247197 3.510518 7.097276 25 C 5.362200 7.526058 2.867644 4.832842 6.433702 26 C 4.034152 4.301933 4.420543 11.327716 4.630335 27 C 4.398343 4.333896 5.198605 11.529268 4.716892 28 C 5.483900 4.908172 6.546589 12.850542 5.570243 29 C 6.178387 5.417881 7.206053 13.917116 6.270381 30 C 5.927428 5.390919 6.670940 13.760694 6.207447 31 C 4.923065 4.856127 5.337910 12.528432 5.438884 32 H 2.096521 2.148588 6.231758 9.346210 1.080278 33 H 3.232727 2.144522 6.090042 12.108775 3.144055 34 H 3.084871 4.810999 1.976974 8.133120 4.175992 35 H 5.094522 6.138083 3.314658 10.933105 6.145619 36 H 6.858601 8.923214 3.344927 7.701859 8.164686 37 H 6.798343 9.027036 4.065465 5.629324 7.998062 38 H 7.948121 10.179287 5.831471 3.478337 8.965144 39 H 6.413434 8.400748 4.887907 3.492008 7.200803 40 H 4.943689 6.985866 2.516553 5.649670 5.983646 41 H 4.172363 4.345947 4.962236 10.745246 4.478661 42 H 7.122815 6.137743 8.280545 14.922147 7.092269 43 H 6.723674 6.095720 7.417968 14.655504 6.991811 44 H 3.255903 3.989481 4.040431 10.870848 4.128766 45 H 2.491342 4.185569 2.702412 9.107573 3.730462 46 H 5.556644 6.813202 2.993385 9.646538 6.536130 47 H 6.599400 7.849227 3.483321 10.563021 7.675013 48 H 6.053164 6.853382 4.182245 11.329419 6.916542 11 12 13 14 15 11 C 0.000000 12 C 2.531292 0.000000 13 C 3.330458 1.549654 0.000000 14 C 4.768463 2.549337 1.560375 0.000000 15 C 5.827733 3.914263 2.550530 1.533531 0.000000 16 C 5.428057 2.961938 2.516349 1.504100 2.477535 17 C 7.215585 4.782805 4.815582 3.915590 4.668420 18 C 6.618030 4.346870 4.261486 3.671639 4.352641 19 C 10.199929 8.875426 8.901896 8.917930 9.276922 20 C 7.285868 5.301304 5.265653 4.933794 5.488978 21 C 8.283862 6.341746 6.507129 6.142445 6.776610 22 C 9.134034 7.408753 7.568357 7.337671 7.890879 23 C 9.094663 7.586256 7.597829 7.534611 7.939911 24 C 8.189843 6.738864 6.566114 6.591000 6.880017 25 C 7.239689 5.551547 5.314953 5.230602 5.568938 26 C 3.229638 2.506121 1.523349 2.533825 3.005300 27 C 3.576472 3.563153 2.532772 3.622043 3.672521 28 C 4.233848 4.695011 3.802458 4.767066 4.677593 29 C 4.583036 5.051113 4.342008 5.119013 5.128322 30 C 4.314217 4.369435 3.839488 4.414761 4.671074 31 C 3.648008 3.094853 2.552829 3.115388 3.637825 32 H 3.126253 4.448292 5.180508 6.588298 7.545924 33 H 1.080808 2.870672 3.521322 4.842675 5.847050 34 H 4.213587 2.598708 1.929590 2.541084 3.137443 35 H 4.929309 2.764226 2.166020 1.091614 2.157615 36 H 8.147591 5.745115 5.876227 4.953958 5.669022 37 H 8.558387 6.504716 6.799460 6.305613 7.049931 38 H 9.985790 8.275887 8.532908 8.270238 8.870011 39 H 8.407249 7.188082 6.904419 7.067008 7.223911 40 H 6.668767 5.057247 4.591682 4.601721 4.794013 41 H 3.830131 3.804132 2.729902 3.871102 3.821706 42 H 5.411047 6.096514 5.424344 6.170443 6.095754 43 H 4.993129 5.046131 4.682886 5.082236 5.383541 44 H 2.765994 1.089110 2.180601 2.827937 4.241167 45 H 3.315021 1.089137 2.176762 2.741956 4.173554 46 H 5.956511 4.189096 2.757051 2.159798 1.090552 47 H 6.800027 4.716476 3.505375 2.174384 1.092601 48 H 5.808347 4.241977 2.816291 2.172376 1.091327 16 17 18 19 20 16 C 0.000000 17 C 2.433991 0.000000 18 C 2.228206 1.364169 0.000000 19 C 7.736855 6.612389 5.703241 0.000000 20 C 3.595615 2.535510 1.473330 4.230017 0.000000 21 C 4.719183 3.032576 2.502241 3.717420 1.398647 22 C 5.972442 4.406891 3.772197 2.451856 2.418578 23 C 6.317381 5.201666 4.267299 1.435947 2.794075 24 C 5.533844 4.935558 3.761663 2.456933 2.418185 25 C 4.151170 3.754860 2.484990 3.723666 1.398197 26 C 3.859922 6.242811 5.752647 10.278603 6.755686 27 C 4.877835 7.247124 6.570641 10.544024 7.387123 28 C 6.128383 8.533754 7.920476 11.884955 8.766964 29 C 6.569303 8.977635 8.549712 12.912585 9.545517 30 C 5.855506 8.193478 7.944117 12.706465 9.072946 31 C 4.511220 6.831586 6.586367 11.454183 7.736741 32 H 6.708853 7.890169 6.946124 8.608669 6.974082 33 H 5.715824 7.646786 7.180720 11.133570 7.999441 34 H 2.503534 4.242218 3.219026 7.080674 3.799141 35 H 2.119682 4.264561 4.329203 9.795067 5.698319 36 H 3.494176 1.079971 2.202760 6.599604 2.930878 37 H 4.823524 2.745628 2.723669 4.583485 2.156639 38 H 6.862329 5.073549 4.646832 2.666243 3.402183 39 H 6.175603 5.874398 4.631986 2.675542 3.402224 40 H 3.766293 4.019511 2.681316 4.599411 2.146984 41 H 4.909828 7.164103 6.314012 9.803061 6.944942 42 H 7.634167 10.044500 9.627156 13.933110 10.617465 43 H 6.488911 8.736979 8.629412 13.583403 9.832966 44 H 3.383222 5.140778 4.973157 9.787827 6.067776 45 H 2.553311 3.924548 3.491705 8.025131 4.405470 46 H 2.753436 4.786140 4.190027 8.587198 5.092104 47 H 2.691167 4.480175 4.405163 9.458333 5.599664 48 H 3.431987 5.702636 5.406265 10.249609 6.532506 21 22 23 24 25 21 C 0.000000 22 C 1.383109 0.000000 23 C 2.405732 1.397142 0.000000 24 C 2.781519 2.418766 1.397391 0.000000 25 C 2.409582 2.784288 2.408889 1.385566 0.000000 26 C 8.020339 9.058334 9.013492 7.909539 6.702776 27 C 8.710867 9.617944 9.376403 8.160047 7.076909 28 C 10.091352 11.000862 10.739827 9.505170 8.444331 29 C 10.830269 11.838526 11.705467 10.528324 9.387505 30 C 10.291110 11.397471 11.425906 10.343774 9.116251 31 C 8.932482 10.060999 10.146291 9.112905 7.854823 32 H 7.755876 8.163537 7.838001 7.051486 6.589036 33 H 9.027045 9.962106 9.978517 9.055122 8.024055 34 H 5.120901 5.998525 5.829885 4.708719 3.533250 35 H 6.795582 8.062283 8.388957 7.532940 6.159966 36 H 2.929207 4.246202 5.261685 5.270564 4.274205 37 H 1.084701 2.133668 3.384814 3.865971 3.395961 38 H 2.146452 1.083602 2.150857 3.398967 3.867869 39 H 3.865942 3.400029 2.152268 1.084457 2.148205 40 H 3.389910 3.867792 3.393023 2.145103 1.083529 41 H 8.288323 9.080946 8.706625 7.436362 6.454476 42 H 11.908209 12.905894 12.745459 11.548899 10.429406 43 H 11.001854 12.160469 12.274339 11.240885 9.981111 44 H 7.025756 8.170219 8.471126 7.694867 6.472380 45 H 5.346865 6.433938 6.716556 5.992224 4.812762 46 H 6.445819 7.432211 7.312643 6.157851 4.925717 47 H 6.796182 7.951317 8.105953 7.141354 5.827147 48 H 7.835158 8.935870 8.935420 7.824082 6.541537 26 27 28 29 30 26 C 0.000000 27 C 1.390303 0.000000 28 C 2.400438 1.383865 0.000000 29 C 2.818961 2.425642 1.382600 0.000000 30 C 2.440298 2.784360 2.378394 1.388410 0.000000 31 C 1.392280 2.374319 2.714057 2.387631 1.381870 32 H 5.606086 5.561100 6.389866 7.178586 7.216694 33 H 3.030883 3.451862 3.836552 3.881493 3.503520 34 H 3.202788 3.620155 5.003683 5.882382 5.638317 35 H 2.751172 4.026261 4.976489 5.029352 4.076228 36 H 7.297796 8.322981 9.604248 10.017527 9.189148 37 H 8.319216 9.148670 10.512490 11.135956 10.472980 38 H 10.036822 10.641173 12.024522 12.831199 12.343909 39 H 8.132988 8.199984 9.495288 10.612877 10.569572 40 H 5.882664 6.141441 7.489894 8.484945 8.306189 41 H 2.143209 1.080676 2.143762 3.398558 3.864846 42 H 3.901364 3.397391 2.139247 1.082791 2.164877 43 H 3.404783 3.867209 3.378045 2.166070 1.083588 44 H 2.718024 3.952932 4.877878 4.929427 4.004047 45 H 3.454066 4.475486 5.690711 6.106936 5.405348 46 H 3.326342 3.668047 4.768791 5.483621 5.260735 47 H 4.013734 4.731861 5.656451 5.991209 5.439822 48 H 2.672683 3.187097 3.942446 4.276548 3.901146 31 32 33 34 35 31 C 0.000000 32 H 6.480904 0.000000 33 H 3.049814 4.157540 0.000000 34 H 4.435401 4.799972 4.804845 0.000000 35 H 2.808784 7.117849 4.804296 3.533919 0.000000 36 H 7.830683 8.699650 8.587973 5.278459 5.212623 37 H 9.094914 8.255694 9.237109 5.656225 6.805803 38 H 10.993655 8.936060 10.818329 7.024058 8.932767 39 H 9.412682 7.058314 9.296239 4.983093 8.071271 40 H 7.100736 6.208833 7.411886 2.738571 5.614286 41 H 3.362075 5.179159 3.988272 3.184940 4.516535 42 H 3.383606 7.957129 4.645783 6.934020 6.036906 43 H 2.130183 8.020980 4.062674 6.554188 4.540430 44 H 2.775700 5.161882 2.743878 3.599189 2.601226 45 H 4.086784 4.574380 3.815910 2.497477 3.054712 46 H 4.264803 7.266783 6.129842 2.697739 3.056977 47 H 4.449227 8.508488 6.793782 3.956208 2.523360 48 H 3.104239 7.801104 5.661592 3.792146 2.479843 36 37 38 39 40 36 H 0.000000 37 H 2.314025 0.000000 38 H 4.710814 2.461610 0.000000 39 H 6.284480 4.950321 4.292050 0.000000 40 H 4.741987 4.289907 4.951382 2.477748 0.000000 41 H 8.240340 8.838150 10.126621 7.371847 5.471995 42 H 11.080398 12.218585 13.903100 11.593274 9.507609 43 H 9.682835 11.098183 13.073987 11.521161 9.215416 44 H 6.038046 7.045386 8.981977 8.202945 6.026740 45 H 4.834490 5.463723 7.261061 6.555880 4.493736 46 H 5.797285 6.876908 8.457244 6.387274 4.044623 47 H 5.372677 6.977741 8.881070 7.562156 5.166344 48 H 6.701185 8.111378 9.925911 8.090822 5.700616 41 42 43 44 45 41 H 0.000000 42 H 4.277703 0.000000 43 H 4.947799 2.532377 0.000000 44 H 4.441697 5.927079 4.478934 0.000000 45 H 4.556029 7.162840 6.048452 1.773866 0.000000 46 H 3.503924 6.443947 6.095386 4.751035 4.370344 47 H 4.898653 6.910392 6.020936 4.939242 4.830103 48 H 3.537483 5.176849 4.603988 4.438210 4.738188 46 47 48 46 H 0.000000 47 H 1.776826 0.000000 48 H 1.770914 1.771866 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340796 0.0735025 0.0655410 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.2619795868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.2208409434 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.68D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.007068 0.000671 -0.000520 Rot= 1.000000 0.000001 -0.000065 0.000147 Ang= 0.02 deg. B after Tr= -0.035555 -0.000319 -0.006285 Rot= 1.000000 -0.000121 -0.000605 0.000695 Ang= -0.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RCAM-B3LYP) = -1794.79820657 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000116281 -0.000072218 -0.000155644 2 9 -0.000059696 -0.000202563 0.000422348 3 9 0.000319274 -0.000330022 -0.000236421 4 8 -0.000058215 0.000557512 -0.000549719 5 7 0.002339738 0.001372053 0.000792043 6 7 -0.000027785 0.000553841 -0.001036155 7 7 -0.001252351 0.000097969 -0.000567555 8 7 0.000039389 -0.000572754 0.000895183 9 7 0.000890641 -0.000490811 0.000900936 10 6 -0.000380042 -0.001563017 0.001029778 11 6 -0.000746542 -0.000398551 0.000257295 12 6 0.000303171 0.000062676 -0.000724803 13 6 0.000846137 -0.000345415 0.000122125 14 6 0.000264732 -0.000587823 0.000169232 15 6 -0.000387482 -0.000037289 -0.000132053 16 6 -0.001027915 0.000149689 0.000868348 17 6 0.000522836 0.000159933 0.000097207 18 6 0.000129345 0.000219190 0.000079289 19 6 -0.001353127 0.000605758 -0.001691852 20 6 0.000207933 -0.000047073 -0.000233554 21 6 -0.000626012 -0.000211671 -0.000824435 22 6 -0.000066264 -0.000087331 -0.000027626 23 6 0.000869608 -0.000161116 -0.000042213 24 6 -0.000360807 0.000172320 -0.000105433 25 6 0.000313753 0.000320724 0.000876387 26 6 -0.001206193 -0.000256745 0.000389496 27 6 0.000663488 -0.000000010 -0.000091933 28 6 0.000884410 0.000152106 0.000166152 29 6 -0.000445015 -0.000071589 -0.000679722 30 6 -0.000647502 0.000138474 0.000375865 31 6 -0.000027494 0.000224557 -0.000141456 32 1 0.000119355 0.000201250 0.000160946 33 1 0.000152950 -0.000163278 0.000004895 34 1 0.000091352 -0.000374518 -0.000395919 35 1 -0.000158448 0.000362988 -0.000206158 36 1 0.000188760 -0.000012611 -0.000644267 37 1 0.000296713 -0.000103795 0.000016347 38 1 0.000043776 0.000299593 0.000213739 39 1 -0.000398024 0.000047395 0.000141650 40 1 -0.000130158 -0.000224978 0.000404729 41 1 0.000218552 -0.000371184 0.000172733 42 1 0.000069310 0.000148102 -0.000085693 43 1 0.000201990 -0.000002938 0.000143113 44 1 -0.000716410 0.000668771 -0.000099052 45 1 -0.000087148 0.000051581 0.000161733 46 1 0.000122205 -0.000048878 -0.000025330 47 1 0.000212586 0.000175803 -0.000035877 48 1 -0.000033090 -0.000004109 -0.000128698 ------------------------------------------------------------------- Cartesian Forces: Max 0.002339738 RMS 0.000525515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001364072 RMS 0.000340079 Search for a local minimum. Step number 187 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 122 DE= 6.38D-05 DEPred=-4.09D-06 R=-1.56D+01 Trust test=-1.56D+01 RLast= 6.65D-02 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99998. Iteration 1 RMS(Cart)= 0.00598908 RMS(Int)= 0.00002279 Iteration 2 RMS(Cart)= 0.00003499 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28482 -0.00031 -0.00171 0.00000 -0.00171 3.28311 R2 3.25251 -0.00005 -0.00015 0.00000 -0.00015 3.25236 R3 2.56739 0.00022 0.00060 0.00000 0.00060 2.56799 R4 2.53366 0.00046 0.00070 0.00000 0.00070 2.53436 R5 2.65287 -0.00025 -0.00192 0.00000 -0.00192 2.65095 R6 1.84032 -0.00023 -0.00028 0.00000 -0.00028 1.84004 R7 2.55715 -0.00084 -0.00301 0.00000 -0.00301 2.55414 R8 2.54817 -0.00136 -0.00247 0.00000 -0.00247 2.54570 R9 2.72627 0.00022 0.00039 0.00000 0.00039 2.72666 R10 2.49118 -0.00122 -0.00182 0.00000 -0.00182 2.48936 R11 2.56558 0.00093 0.00269 0.00000 0.00269 2.56827 R12 2.48659 -0.00079 -0.00113 0.00000 -0.00113 2.48546 R13 2.45336 0.00041 0.00085 0.00000 0.00085 2.45421 R14 2.61078 -0.00078 -0.00157 0.00000 -0.00157 2.60921 R15 2.18461 0.00136 0.00106 0.00000 0.00106 2.18567 R16 2.04143 0.00018 0.00038 0.00000 0.00038 2.04181 R17 2.04243 -0.00015 -0.00038 0.00000 -0.00038 2.04206 R18 2.92842 0.00069 0.00216 0.00000 0.00216 2.93059 R19 2.05812 0.00097 0.00245 0.00000 0.00245 2.06057 R20 2.05817 0.00015 0.00063 0.00000 0.00063 2.05881 R21 2.94868 0.00059 0.00189 0.00000 0.00189 2.95057 R22 2.87871 -0.00060 -0.00043 0.00000 -0.00043 2.87829 R23 2.89795 0.00012 0.00002 0.00000 0.00002 2.89797 R24 2.84234 0.00078 0.00126 0.00000 0.00126 2.84359 R25 2.06285 0.00038 0.00100 0.00000 0.00100 2.06385 R26 2.06084 0.00012 0.00051 0.00000 0.00051 2.06136 R27 2.06472 -0.00028 -0.00080 0.00000 -0.00080 2.06391 R28 2.06231 0.00012 0.00027 0.00000 0.00027 2.06258 R29 2.57791 -0.00048 -0.00080 0.00000 -0.00080 2.57710 R30 2.04085 -0.00063 -0.00159 0.00000 -0.00159 2.03926 R31 2.78419 -0.00049 -0.00133 0.00000 -0.00133 2.78286 R32 2.71355 -0.00085 -0.00234 0.00000 -0.00234 2.71120 R33 2.64306 -0.00059 -0.00111 0.00000 -0.00111 2.64195 R34 2.64221 -0.00067 -0.00145 0.00000 -0.00145 2.64076 R35 2.61370 0.00023 0.00071 0.00000 0.00071 2.61441 R36 2.04979 -0.00028 -0.00076 0.00000 -0.00076 2.04903 R37 2.64022 0.00026 0.00065 0.00000 0.00065 2.64086 R38 2.04771 0.00019 0.00050 0.00000 0.00050 2.04821 R39 2.64069 -0.00085 -0.00139 0.00000 -0.00139 2.63929 R40 2.61834 -0.00101 -0.00218 0.00000 -0.00218 2.61617 R41 2.04933 -0.00041 -0.00109 0.00000 -0.00109 2.04824 R42 2.04757 -0.00043 -0.00113 0.00000 -0.00113 2.04644 R43 2.62729 0.00099 0.00228 0.00000 0.00228 2.62958 R44 2.63103 -0.00032 -0.00049 0.00000 -0.00049 2.63054 R45 2.61513 0.00039 0.00065 0.00000 0.00065 2.61577 R46 2.04218 0.00044 0.00099 0.00000 0.00099 2.04317 R47 2.61273 0.00108 0.00211 0.00000 0.00211 2.61484 R48 2.62372 0.00090 0.00144 0.00000 0.00144 2.62515 R49 2.04618 0.00014 0.00036 0.00000 0.00036 2.04654 R50 2.61136 -0.00006 -0.00025 0.00000 -0.00025 2.61111 R51 2.04768 -0.00020 -0.00054 0.00000 -0.00054 2.04715 A1 1.56084 -0.00036 -0.00100 0.00000 -0.00100 1.55983 A2 1.86931 0.00053 0.00198 0.00000 0.00198 1.87129 A3 1.90892 0.00094 0.00247 0.00000 0.00247 1.91139 A4 2.09998 -0.00005 0.00250 0.00000 0.00250 2.10248 A5 2.27126 -0.00090 -0.00510 0.00000 -0.00510 2.26616 A6 1.78737 -0.00014 -0.00002 0.00000 -0.00002 1.78736 A7 1.78737 0.00015 0.00029 0.00000 0.00029 1.78766 A8 1.96286 -0.00001 -0.00026 0.00000 -0.00026 1.96260 A9 2.01136 -0.00045 -0.00141 0.00000 -0.00141 2.00995 A10 2.12155 0.00030 0.00210 0.00000 0.00210 2.12365 A11 2.15028 0.00014 -0.00072 0.00000 -0.00072 2.14956 A12 1.92971 -0.00050 -0.00136 0.00000 -0.00136 1.92835 A13 2.14235 0.00027 0.00068 0.00000 0.00068 2.14303 A14 2.21112 0.00023 0.00069 0.00000 0.00069 2.21180 A15 1.95014 0.00072 0.00277 0.00000 0.00277 1.95291 A16 1.91233 -0.00025 -0.00140 0.00000 -0.00140 1.91093 A17 1.85389 -0.00028 0.00010 0.00000 0.00010 1.85398 A18 1.92395 -0.00004 0.00084 0.00000 0.00084 1.92479 A19 1.91864 -0.00018 -0.00059 0.00000 -0.00059 1.91805 A20 1.90323 0.00001 -0.00188 0.00000 -0.00188 1.90135 A21 1.91454 0.00051 0.00353 0.00000 0.00353 1.91807 A22 1.92287 0.00038 0.00255 0.00000 0.00255 1.92542 A23 1.86801 -0.00055 -0.00199 0.00000 -0.00199 1.86601 A24 1.92182 -0.00051 -0.00241 0.00000 -0.00241 1.91940 A25 1.90723 0.00015 -0.00086 0.00000 -0.00086 1.90637 A26 1.92859 0.00003 -0.00077 0.00000 -0.00077 1.92782 A27 1.93813 -0.00024 0.00025 0.00000 0.00025 1.93838 A28 1.92656 0.00041 0.00173 0.00000 0.00173 1.92829 A29 1.88883 -0.00018 -0.00360 0.00000 -0.00360 1.88523 A30 1.90751 0.00018 0.00299 0.00000 0.00299 1.91050 A31 1.90935 0.00005 -0.00120 0.00000 -0.00120 1.90815 A32 1.89277 -0.00024 -0.00029 0.00000 -0.00029 1.89248 A33 1.91342 0.00003 0.00057 0.00000 0.00057 1.91398 A34 1.93142 -0.00004 0.00003 0.00000 0.00003 1.93145 A35 1.92996 0.00005 0.00003 0.00000 0.00003 1.93000 A36 1.90160 0.00002 -0.00011 0.00000 -0.00011 1.90149 A37 1.89393 -0.00003 -0.00035 0.00000 -0.00035 1.89358 A38 1.89282 -0.00002 -0.00019 0.00000 -0.00019 1.89263 A39 1.98299 0.00008 0.00077 0.00000 0.00077 1.98376 A40 2.13664 -0.00023 0.00116 0.00000 0.00116 2.13780 A41 2.16341 0.00016 -0.00192 0.00000 -0.00192 2.16148 A42 1.92750 0.00040 0.00112 0.00000 0.00112 1.92862 A43 2.11688 -0.00031 -0.00174 0.00000 -0.00174 2.11514 A44 2.23868 -0.00009 0.00050 0.00000 0.00050 2.23918 A45 1.99050 -0.00010 -0.00063 0.00000 -0.00063 1.98988 A46 2.08290 -0.00011 0.00013 0.00000 0.00013 2.08302 A47 2.20973 0.00021 0.00049 0.00000 0.00049 2.21023 A48 2.11515 0.00008 0.00022 0.00000 0.00022 2.11537 A49 2.09146 -0.00002 0.00047 0.00000 0.00047 2.09193 A50 2.07658 -0.00007 -0.00069 0.00000 -0.00069 2.07588 A51 2.10813 -0.00016 -0.00009 0.00000 -0.00009 2.10804 A52 2.09485 0.00021 0.00137 0.00000 0.00137 2.09622 A53 2.08011 -0.00005 -0.00137 0.00000 -0.00137 2.07874 A54 2.09146 -0.00015 -0.00004 0.00000 -0.00004 2.09142 A55 2.10263 0.00002 -0.00050 0.00000 -0.00050 2.10213 A56 2.08908 0.00013 0.00052 0.00000 0.00052 2.08959 A57 2.09193 0.00041 0.00209 0.00000 0.00209 2.09402 A58 2.09880 -0.00028 -0.00130 0.00000 -0.00130 2.09750 A59 2.09244 -0.00013 -0.00078 0.00000 -0.00078 2.09166 A60 2.09263 0.00008 0.00027 0.00000 0.00027 2.09290 A61 2.08987 -0.00005 -0.00013 0.00000 -0.00013 2.08973 A62 2.10069 -0.00004 -0.00014 0.00000 -0.00014 2.10055 A63 2.10503 0.00041 0.00137 0.00000 0.00137 2.10640 A64 2.08132 -0.00017 -0.00033 0.00000 -0.00033 2.08099 A65 2.09683 -0.00024 -0.00106 0.00000 -0.00106 2.09578 A66 2.10629 -0.00009 -0.00121 0.00000 -0.00121 2.10508 A67 2.13210 -0.00039 0.00024 0.00000 0.00024 2.13234 A68 2.04448 0.00048 0.00082 0.00000 0.00082 2.04530 A69 2.09142 -0.00016 -0.00024 0.00000 -0.00024 2.09118 A70 2.09059 0.00002 -0.00058 0.00000 -0.00058 2.09001 A71 2.10107 0.00015 0.00087 0.00000 0.00087 2.10194 A72 2.07158 0.00006 0.00015 0.00000 0.00015 2.07174 A73 2.07324 0.00034 0.00087 0.00000 0.00087 2.07411 A74 2.13834 -0.00040 -0.00100 0.00000 -0.00100 2.13734 A75 2.06394 0.00010 0.00046 0.00000 0.00046 2.06441 A76 2.09258 -0.00004 -0.00001 0.00000 -0.00001 2.09257 A77 2.12666 -0.00005 -0.00045 0.00000 -0.00045 2.12621 A78 2.07790 0.00006 0.00015 0.00000 0.00015 2.07805 A79 2.12755 -0.00001 -0.00036 0.00000 -0.00036 2.12719 A80 2.07773 -0.00006 0.00022 0.00000 0.00022 2.07795 A81 2.08107 -0.00049 -0.00127 0.00000 -0.00127 2.07980 A82 2.05181 0.00057 0.00146 0.00000 0.00146 2.05327 A83 2.15027 -0.00008 -0.00018 0.00000 -0.00018 2.15009 A84 3.14054 -0.00015 -0.00104 0.00000 -0.00104 3.13950 A85 3.14459 -0.00004 -0.00005 0.00000 -0.00005 3.14453 D1 -0.00300 0.00007 0.00212 0.00000 0.00212 -0.00088 D2 3.12109 0.00008 0.00224 0.00000 0.00224 3.12333 D3 0.00895 -0.00003 -0.00109 0.00000 -0.00109 0.00786 D4 -3.11660 0.00009 0.00502 0.00000 0.00502 -3.11158 D5 1.13889 0.00017 0.01937 0.00000 0.01937 1.15827 D6 -0.97945 0.00024 0.01843 0.00000 0.01843 -0.96102 D7 -3.07700 0.00031 0.01912 0.00000 0.01912 -3.05788 D8 0.00760 0.00007 0.00137 0.00000 0.00137 0.00897 D9 3.07387 -0.00003 -0.00052 0.00000 -0.00052 3.07335 D10 -0.00931 -0.00011 -0.00181 0.00000 -0.00181 -0.01111 D11 3.13644 -0.00012 -0.00489 0.00000 -0.00489 3.13155 D12 -3.06584 -0.00006 -0.00017 0.00000 -0.00017 -3.06600 D13 0.07991 -0.00007 -0.00325 0.00000 -0.00325 0.07666 D14 -1.60287 0.00014 0.01237 0.00000 0.01237 -1.59050 D15 2.54281 -0.00012 0.01041 0.00000 0.01041 2.55322 D16 0.48938 0.00015 0.01329 0.00000 0.01329 0.50267 D17 1.44574 0.00012 0.01052 0.00000 0.01052 1.45626 D18 -0.69176 -0.00014 0.00856 0.00000 0.00856 -0.68321 D19 -2.74520 0.00013 0.01144 0.00000 0.01144 -2.73376 D20 -0.00376 -0.00001 -0.00053 0.00000 -0.00053 -0.00429 D21 3.13596 -0.00020 -0.00523 0.00000 -0.00523 3.13073 D22 -0.00158 -0.00005 -0.00050 0.00000 -0.00050 -0.00208 D23 -3.14126 0.00014 0.00427 0.00000 0.00427 -3.13699 D24 0.00646 0.00009 0.00135 0.00000 0.00135 0.00781 D25 -3.13949 0.00010 0.00458 0.00000 0.00458 -3.13491 D26 -0.00382 -0.00010 -0.00254 0.00000 -0.00254 -0.00636 D27 -3.12760 -0.00009 -0.00269 0.00000 -0.00269 -3.13030 D28 0.01110 0.00007 0.00167 0.00000 0.00167 0.01277 D29 -3.14089 0.00002 0.00100 0.00000 0.00100 -3.13988 D30 0.89673 -0.00035 -0.00844 0.00000 -0.00844 0.88829 D31 3.01571 0.00012 -0.00453 0.00000 -0.00453 3.01118 D32 -1.14611 -0.00006 -0.00756 0.00000 -0.00756 -1.15367 D33 3.02758 -0.00020 -0.00773 0.00000 -0.00773 3.01985 D34 -1.13663 0.00027 -0.00382 0.00000 -0.00382 -1.14045 D35 0.98473 0.00008 -0.00685 0.00000 -0.00685 0.97788 D36 -1.15703 -0.00033 -0.00990 0.00000 -0.00990 -1.16693 D37 0.96195 0.00014 -0.00599 0.00000 -0.00599 0.95596 D38 3.08332 -0.00004 -0.00903 0.00000 -0.00903 3.07429 D39 -1.01462 0.00025 -0.00281 0.00000 -0.00281 -1.01743 D40 1.10378 0.00060 0.00231 0.00000 0.00231 1.10609 D41 -3.11055 0.00045 0.00079 0.00000 0.00079 -3.10976 D42 -3.12862 -0.00030 -0.00731 0.00000 -0.00731 -3.13593 D43 -1.01022 0.00006 -0.00218 0.00000 -0.00218 -1.01240 D44 1.05864 -0.00010 -0.00370 0.00000 -0.00370 1.05493 D45 1.04597 -0.00018 -0.00416 0.00000 -0.00416 1.04181 D46 -3.11882 0.00018 0.00096 0.00000 0.00096 -3.11786 D47 -1.04996 0.00002 -0.00056 0.00000 -0.00056 -1.05052 D48 -0.02771 -0.00012 -0.00375 0.00000 -0.00375 -0.03146 D49 -3.14152 -0.00003 0.00197 0.00000 0.00197 -3.13955 D50 2.04433 0.00025 -0.00114 0.00000 -0.00114 2.04319 D51 -1.06948 0.00034 0.00458 0.00000 0.00458 -1.06490 D52 -2.12159 -0.00026 -0.00519 0.00000 -0.00519 -2.12678 D53 1.04778 -0.00017 0.00054 0.00000 0.00054 1.04832 D54 0.99559 0.00026 -0.00469 0.00000 -0.00469 0.99090 D55 3.09353 0.00027 -0.00444 0.00000 -0.00444 3.08909 D56 -1.09193 0.00025 -0.00463 0.00000 -0.00463 -1.09657 D57 -1.13394 -0.00023 -0.00904 0.00000 -0.00904 -1.14298 D58 0.96400 -0.00022 -0.00879 0.00000 -0.00879 0.95521 D59 3.06173 -0.00024 -0.00899 0.00000 -0.00899 3.05274 D60 3.07928 -0.00008 -0.00975 0.00000 -0.00975 3.06953 D61 -1.10596 -0.00006 -0.00950 0.00000 -0.00950 -1.11546 D62 0.99176 -0.00009 -0.00970 0.00000 -0.00970 0.98207 D63 2.39254 -0.00002 -0.00031 0.00000 -0.00031 2.39223 D64 -0.76839 -0.00002 -0.00015 0.00000 -0.00015 -0.76854 D65 -1.75418 0.00007 0.00312 0.00000 0.00312 -1.75106 D66 1.36808 0.00007 0.00328 0.00000 0.00328 1.37136 D67 0.32609 0.00009 0.00323 0.00000 0.00323 0.32932 D68 -2.83484 0.00009 0.00339 0.00000 0.00339 -2.83145 D69 -0.01310 -0.00002 -0.00006 0.00000 -0.00006 -0.01316 D70 3.13978 0.00004 0.00068 0.00000 0.00068 3.14046 D71 3.11102 -0.00015 -0.00674 0.00000 -0.00674 3.10428 D72 -0.01928 -0.00009 -0.00601 0.00000 -0.00601 -0.02529 D73 2.85067 0.00003 0.00301 0.00000 0.00301 2.85368 D74 -0.29294 0.00005 0.00406 0.00000 0.00406 -0.28888 D75 -0.30275 -0.00003 0.00224 0.00000 0.00224 -0.30051 D76 2.83683 -0.00002 0.00329 0.00000 0.00329 2.84012 D77 3.12330 0.00012 0.00481 0.00000 0.00481 3.12811 D78 -0.03371 -0.00005 -0.00062 0.00000 -0.00062 -0.03433 D79 -0.01630 0.00010 0.00377 0.00000 0.00377 -0.01253 D80 3.10988 -0.00006 -0.00166 0.00000 -0.00166 3.10822 D81 -3.13191 0.00003 0.00062 0.00000 0.00062 -3.13129 D82 0.01117 -0.00015 -0.00602 0.00000 -0.00602 0.00515 D83 0.00772 0.00004 0.00164 0.00000 0.00164 0.00936 D84 -3.13239 -0.00013 -0.00499 0.00000 -0.00499 -3.13739 D85 0.01268 -0.00016 -0.00602 0.00000 -0.00602 0.00666 D86 -3.13560 -0.00020 -0.00913 0.00000 -0.00913 3.13845 D87 -3.11363 -0.00000 -0.00066 0.00000 -0.00066 -3.11430 D88 0.02128 -0.00004 -0.00378 0.00000 -0.00378 0.01750 D89 3.13473 0.00015 0.00639 0.00000 0.00639 3.14112 D90 -0.00038 0.00008 0.00288 0.00000 0.00288 0.00251 D91 -0.00023 0.00020 0.00949 0.00000 0.00949 0.00926 D92 -3.13533 0.00012 0.00598 0.00000 0.00598 -3.12936 D93 3.14003 -0.00002 -0.00108 0.00000 -0.00108 3.13895 D94 -0.00087 -0.00000 -0.00019 0.00000 -0.00019 -0.00106 D95 -0.00808 0.00007 0.00246 0.00000 0.00246 -0.00562 D96 3.13421 0.00008 0.00334 0.00000 0.00334 3.13755 D97 0.00433 -0.00012 -0.00472 0.00000 -0.00472 -0.00038 D98 -3.13875 0.00005 0.00198 0.00000 0.00198 -3.13678 D99 -3.13796 -0.00014 -0.00561 0.00000 -0.00561 3.13962 D100 0.00214 0.00004 0.00109 0.00000 0.00109 0.00323 D101 -3.11442 0.00005 0.00339 0.00000 0.00339 -3.11103 D102 0.01171 0.00014 0.00753 0.00000 0.00753 0.01924 D103 0.00074 -0.00004 -0.00207 0.00000 -0.00207 -0.00132 D104 3.12688 0.00004 0.00207 0.00000 0.00207 3.12895 D105 -0.02011 -0.00006 -0.00414 0.00000 -0.00414 -0.02425 D106 3.11179 -0.00004 -0.00332 0.00000 -0.00332 3.10847 D107 -3.13485 0.00004 0.00143 0.00000 0.00143 -3.13342 D108 -0.00295 0.00005 0.00225 0.00000 0.00225 -0.00070 D109 3.13792 0.00014 0.00448 0.00000 0.00448 -3.14079 D110 0.00319 -0.00004 -0.00073 0.00000 -0.00073 0.00246 D111 0.01188 0.00005 0.00032 0.00000 0.00032 0.01220 D112 -3.12286 -0.00013 -0.00488 0.00000 -0.00488 -3.12774 D113 -3.13961 -0.00007 -0.00181 0.00000 -0.00181 -3.14142 D114 0.00506 -0.00019 -0.00683 0.00000 -0.00683 -0.00177 D115 -0.00488 0.00011 0.00340 0.00000 0.00340 -0.00148 D116 3.13979 -0.00001 -0.00163 0.00000 -0.00163 3.13816 D117 0.00262 -0.00010 -0.00317 0.00000 -0.00317 -0.00055 D118 -3.13677 -0.00013 -0.00519 0.00000 -0.00519 3.14123 D119 3.14107 0.00003 0.00196 0.00000 0.00196 -3.14016 D120 0.00169 -0.00001 -0.00007 0.00000 -0.00007 0.00162 D121 3.13331 0.00003 0.00119 0.00000 0.00119 3.13450 D122 0.00126 0.00002 0.00039 0.00000 0.00039 0.00165 D123 -0.01042 0.00006 0.00315 0.00000 0.00315 -0.00727 D124 3.14071 0.00005 0.00236 0.00000 0.00236 -3.14012 Item Value Threshold Converged? Maximum Force 0.001364 0.000002 NO RMS Force 0.000340 0.000001 NO Maximum Displacement 0.032593 0.000006 NO RMS Displacement 0.005998 0.000004 NO Predicted change in Energy=-1.582293D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003756 7.876437 6.631057 2 9 0 -2.037000 10.798981 2.859982 3 9 0 2.342036 9.516963 -0.057550 4 8 0 1.068423 8.393981 4.422426 5 7 0 1.132584 11.116107 5.112522 6 7 0 2.111730 10.809721 5.992412 7 7 0 2.806456 12.409942 4.556646 8 7 0 -0.505594 7.375509 6.475066 9 7 0 3.789891 4.382698 12.017873 10 6 0 3.088178 11.611634 5.619850 11 6 0 1.571745 12.064834 4.262929 12 6 0 -0.112480 10.386949 5.120445 13 6 0 -0.073884 9.166359 4.164595 14 6 0 -1.363317 8.305001 4.347135 15 6 0 -1.347270 7.085103 3.417974 16 6 0 -1.492539 7.846445 5.774490 17 6 0 -2.215699 7.206402 8.006600 18 6 0 -0.890208 7.013097 7.750667 19 6 0 3.003243 4.831897 11.298746 20 6 0 0.112390 6.461250 8.677426 21 6 0 -0.129352 6.399479 10.053039 22 6 0 0.812280 5.864726 10.914083 23 6 0 2.024240 5.386557 10.408640 24 6 0 2.280170 5.453589 9.037272 25 6 0 1.330336 5.987007 8.182939 26 6 0 0.038766 9.658084 2.727438 27 6 0 1.154985 9.346303 1.957274 28 6 0 1.257108 9.832065 0.665130 29 6 0 0.283170 10.631338 0.093048 30 6 0 -0.835647 10.950746 0.852010 31 6 0 -0.934576 10.461748 2.140533 32 1 0 4.037424 11.627495 6.135712 33 1 0 0.962407 12.462201 3.463853 34 1 0 0.964552 8.014176 5.312970 35 1 0 -2.224910 8.931478 4.106375 36 1 0 -2.763577 6.975316 8.907130 37 1 0 -1.054948 6.790394 10.460671 38 1 0 0.620340 5.822207 11.979972 39 1 0 3.222297 5.085650 8.647643 40 1 0 1.524160 6.036185 7.118629 41 1 0 1.941953 8.734583 2.376173 42 1 0 0.407202 10.991269 -0.920815 43 1 0 -1.632897 11.572156 0.462411 44 1 0 -0.927979 11.056603 4.845647 45 1 0 -0.261604 10.050331 6.145824 46 1 0 -0.449659 6.493830 3.603954 47 1 0 -2.225888 6.459162 3.588492 48 1 0 -1.344639 7.399024 2.372624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867945 0.000000 3 F 8.718158 5.415858 0.000000 4 O 4.661388 4.227163 4.790967 0.000000 5 N 5.469069 3.901381 5.545239 2.808971 0.000000 6 N 5.931292 5.198480 6.190823 3.064171 1.351594 7 N 7.656005 5.378934 5.465877 4.377981 2.187431 8 N 2.552660 5.209050 7.441095 2.779954 4.304907 9 N 9.347601 12.609058 13.201242 9.010416 10.004197 10 C 7.217056 5.877476 6.097314 3.983281 2.080211 11 C 6.639722 4.073535 5.074596 3.708629 1.347127 12 C 4.116320 2.997206 5.795960 2.419438 1.442886 13 C 4.041222 2.867281 4.877100 1.402822 2.481058 14 C 2.844469 2.980841 5.882154 2.434531 3.836359 15 C 3.700548 3.818374 5.621760 2.925347 5.026944 16 C 1.737349 4.184288 7.176857 2.947269 4.245016 17 C 1.721075 6.279032 9.546840 5.004209 5.905293 18 C 2.542827 6.290219 8.813908 4.101250 5.280737 19 C 8.193936 11.498821 12.302540 7.982214 9.014434 20 C 3.987574 7.568253 9.518850 4.770164 5.951221 21 C 4.706757 8.644930 10.865103 6.092331 6.946062 22 C 6.078933 9.865791 11.664292 6.971682 7.831840 23 C 6.763902 10.137566 11.256215 6.767048 7.853130 24 C 6.291259 9.239594 9.961457 5.604555 6.984606 25 C 4.976207 7.926407 9.021628 4.472536 5.981157 26 C 5.260175 2.372345 3.616784 2.351837 3.001815 27 C 6.426499 3.621316 2.344723 2.644123 3.617776 28 C 7.587604 4.074733 1.341128 4.027526 4.630720 29 C 7.819138 3.614861 2.345940 4.936183 5.113866 30 C 6.895612 2.344832 3.602873 4.786481 4.696088 31 C 5.579439 1.358924 4.057138 3.673513 3.678866 32 H 7.993374 6.950933 6.759081 4.712317 3.121944 33 H 6.840384 3.482442 4.793545 4.180971 2.135190 34 H 4.183754 4.773009 5.744416 0.973709 3.112939 35 H 2.844948 2.253082 6.207903 3.351840 4.130097 36 H 2.459719 7.191407 10.625100 6.067075 6.835589 37 H 4.432075 8.648912 11.384492 6.598530 7.218019 38 H 6.779737 10.723990 12.708950 7.995705 8.686176 39 H 7.114692 9.685008 9.807740 5.782446 7.295916 40 H 4.911850 7.314517 8.017623 3.610596 5.475710 41 H 6.580311 4.508645 2.587506 2.250826 3.716765 42 H 8.852547 4.506165 2.581160 5.977738 6.078069 43 H 7.320504 2.551361 4.504916 5.751491 5.429493 44 H 4.196427 2.288922 6.091373 3.354742 2.078625 45 H 3.532798 3.809103 6.748723 2.735427 2.036504 46 H 4.195040 4.648384 5.508131 2.566134 5.113190 47 H 3.445424 4.404593 6.596188 3.910429 5.940466 48 H 4.595089 3.503797 4.897243 3.318809 5.240265 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344784 6.324202 0.000000 9 N 8.968224 11.003349 7.624357 0.000000 10 C 1.317315 1.359068 5.620618 9.679082 0.000000 11 C 2.204087 1.315250 5.585575 11.138875 2.084753 12 C 2.426144 3.595909 3.325403 9.942537 3.463159 13 C 3.289143 4.355559 2.954961 9.974274 4.253913 14 C 4.588737 5.855035 2.475426 10.038936 5.689414 15 C 5.697823 6.848644 3.184112 10.375533 6.709019 16 C 4.671108 6.386705 1.298710 8.881523 5.931571 17 C 5.980594 8.012556 2.301880 7.754401 7.296147 18 C 5.149509 7.279631 1.380734 6.857943 6.443173 19 C 8.042783 10.145018 6.484580 1.156607 8.844315 20 C 5.487792 7.721772 2.463364 5.385441 6.688090 21 C 6.400108 8.657654 3.727745 4.825811 7.561232 22 C 7.096788 9.339893 4.870742 3.504416 8.138524 23 C 6.994386 9.175272 5.082223 2.591311 7.925658 24 C 6.163416 8.291190 4.244898 3.508568 7.088947 25 C 5.354209 7.522169 2.866253 4.830108 6.426186 26 C 4.035282 4.310317 4.421674 11.323111 4.634794 27 C 4.397646 4.343958 5.201154 11.523705 4.720532 28 C 5.483258 4.918315 6.549592 12.845053 5.573951 29 C 6.178830 5.427164 7.207824 13.912011 6.274917 30 C 5.927112 5.396156 6.671583 13.755412 6.210111 31 C 4.923214 4.860903 5.338265 12.523469 5.441547 32 H 2.097042 2.149640 6.231658 9.335319 1.080478 33 H 3.231910 2.144165 6.090720 12.101417 3.144947 34 H 3.097213 4.825701 1.979822 8.131783 4.188755 35 H 5.088357 6.133278 3.314782 10.929823 6.140256 36 H 6.853238 8.915557 3.342690 7.703658 8.157494 37 H 6.793246 9.019273 4.065612 5.629773 7.990207 38 H 7.934130 10.162831 5.829620 3.481333 8.947561 39 H 6.406918 8.399669 4.884743 3.489235 7.195414 40 H 4.939660 6.988048 2.515524 5.645366 5.981481 41 H 4.172793 4.360056 4.963718 10.738537 4.484718 42 H 7.122575 6.145863 8.282873 14.917287 7.095970 43 H 6.721938 6.096926 7.418537 14.650039 6.992087 44 H 3.258198 3.982594 4.047700 10.873828 4.127586 45 H 2.496582 4.184046 2.706031 9.111402 3.733009 46 H 5.558089 6.819845 3.003959 9.655294 6.540034 47 H 6.597054 7.853253 3.483018 10.561997 7.675525 48 H 6.056583 6.863734 4.187431 11.335451 6.923903 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334505 1.550799 0.000000 14 C 4.770536 2.548942 1.561376 0.000000 15 C 5.833722 3.914754 2.551584 1.533542 0.000000 16 C 5.428577 2.964202 2.519229 1.504764 2.480708 17 C 7.208617 4.782186 4.815579 3.914736 4.671657 18 C 6.614043 4.348080 4.261787 3.671086 4.357329 19 C 10.191529 8.873428 8.896762 8.913708 9.279572 20 C 7.281322 5.302244 5.264784 4.932398 5.493782 21 C 8.277400 6.342766 6.506341 6.140930 6.780670 22 C 9.124471 7.407559 7.565821 7.335732 7.895861 23 C 9.087017 7.585149 7.594545 7.532243 7.944907 24 C 8.185644 6.738275 6.562714 6.588090 6.884524 25 C 7.236348 5.551583 5.312927 5.228982 5.574969 26 C 3.240402 2.506113 1.523124 2.533789 3.003027 27 C 3.588892 3.563013 2.532740 3.624582 3.675317 28 C 4.245988 4.693985 3.802757 4.770295 4.680463 29 C 4.593827 5.048860 4.341791 5.120549 5.127304 30 C 4.321007 4.365819 3.838951 4.415236 4.667883 31 C 3.654599 3.092137 2.552577 3.115199 3.633717 32 H 3.127004 4.448756 5.181250 6.588321 7.550785 33 H 1.080609 2.864673 3.525268 4.844738 5.852341 34 H 4.228368 2.612875 1.929933 2.537004 3.130289 35 H 4.925141 2.758458 2.164594 1.092145 2.157139 36 H 8.140443 5.745132 5.875947 4.952005 5.669993 37 H 8.551681 6.507033 6.800608 6.305906 7.054920 38 H 9.971375 8.272062 8.529092 8.267972 8.875484 39 H 8.405893 7.187881 6.900341 7.063033 7.226907 40 H 6.670973 5.059691 4.591083 4.600676 4.800019 41 H 3.845448 3.805527 2.729191 3.872214 3.824280 42 H 5.420324 6.093611 5.424310 6.172688 6.096015 43 H 4.995638 5.041197 4.682366 5.083115 5.380575 44 H 2.757663 1.090408 2.183194 2.830079 4.241093 45 H 3.311296 1.089473 2.177593 2.737741 4.172818 46 H 5.962919 4.191635 2.756435 2.160423 1.090824 47 H 6.804442 4.716024 3.505985 2.174095 1.092176 48 H 5.817932 4.242220 2.819477 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611645 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228846 0.000000 21 C 4.717835 3.031811 2.501269 3.717829 1.398058 22 C 5.971166 4.407064 3.771528 2.452554 2.418330 23 C 6.316180 5.201799 4.266668 1.434707 2.794143 24 C 5.532164 4.934316 3.760148 2.454302 2.417465 25 C 4.150513 3.753982 2.484056 3.720370 1.397432 26 C 3.861536 6.242028 5.752545 10.273633 6.754815 27 C 4.881608 7.248106 6.571915 10.538454 7.387218 28 C 6.132602 8.535320 7.922271 11.879582 8.767535 29 C 6.571724 8.977686 8.550298 12.907361 9.545174 30 C 5.856535 8.192242 7.943521 12.700854 9.071466 31 C 4.511848 6.830029 6.585496 11.448777 7.735056 32 H 6.708749 7.883390 6.941347 8.596895 6.968234 33 H 5.715855 7.639394 7.176467 11.125291 7.994704 34 H 2.505680 4.245249 3.222523 7.079030 3.802279 35 H 2.120441 4.264707 4.329258 9.791340 5.697324 36 H 3.491109 1.079132 2.201897 6.600779 2.930566 37 H 4.823590 2.746429 2.724126 4.583339 2.156613 38 H 6.860744 5.074130 4.646181 2.668897 3.401941 39 H 6.173061 5.871995 4.629505 2.672213 3.400688 40 H 3.766195 4.018015 2.680112 4.594712 2.145605 41 H 4.912544 7.164016 6.314256 9.796408 6.944144 42 H 7.637149 10.045077 9.628277 13.928207 10.617637 43 H 6.489900 8.735803 8.628747 13.577593 9.831270 44 H 3.389188 5.145280 4.979007 9.789993 6.073070 45 H 2.551510 3.920320 3.492199 8.027694 4.407991 46 H 2.761954 4.796869 4.202255 8.596184 5.104613 47 H 2.690900 4.480865 4.406198 9.457263 5.600429 48 H 3.434349 5.704168 5.410987 10.255236 6.538569 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417882 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019427 9.055885 9.010489 7.906686 6.701302 27 C 8.710609 9.615782 9.373408 8.157551 7.076335 28 C 10.091470 10.999032 10.737179 9.503183 8.444364 29 C 10.829599 11.836188 11.702584 10.525979 9.386836 30 C 10.289404 11.394235 11.422273 10.340482 9.114423 31 C 8.930742 10.057798 10.142669 9.109405 7.852630 32 H 7.748524 8.151312 7.826885 7.044438 6.582900 33 H 9.020305 9.952645 9.971072 9.050975 8.020803 34 H 5.125634 6.001316 5.830366 4.707216 3.532695 35 H 6.794497 8.060668 8.386910 7.530285 6.158575 36 H 2.929818 4.248297 5.263257 5.269912 4.273328 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146708 1.083867 2.151699 3.398587 3.866357 39 H 3.864562 3.398808 2.151046 1.083880 2.146605 40 H 3.387749 3.865442 3.390615 2.142933 1.082932 41 H 8.287176 9.077894 8.702677 7.433005 6.453044 42 H 11.907892 12.903889 12.743004 11.547182 10.429437 43 H 10.999881 12.156936 12.270442 11.237313 9.979038 44 H 7.031610 8.173739 8.474191 7.697773 6.475980 45 H 5.349069 6.434968 6.719186 5.995925 4.816089 46 H 6.457724 7.444881 7.324615 6.168875 4.938862 47 H 6.796278 7.952868 8.107311 7.141775 5.829117 48 H 7.839948 8.942197 8.942981 7.832081 6.550499 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439837 2.785402 2.380334 1.389171 0.000000 31 C 1.392022 2.375724 2.716025 2.388276 1.381738 32 H 5.611077 5.565216 6.393825 7.183351 7.219579 33 H 3.042777 3.466365 3.851924 3.895607 3.512723 34 H 3.200702 3.615457 4.999273 5.878895 5.635985 35 H 2.748391 4.026712 4.977718 5.028597 4.074113 36 H 7.296504 8.323294 9.605077 10.016847 9.187270 37 H 8.320022 9.150096 10.514276 11.136922 10.472965 38 H 10.033025 10.637650 12.021235 12.827330 12.339099 39 H 8.129628 8.196827 9.492678 10.610099 10.565896 40 H 5.882781 6.142699 7.491840 8.486122 8.306149 41 H 2.144379 1.081200 2.145028 3.400279 3.866459 42 H 3.901650 3.398307 2.140400 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166306 1.083303 44 H 2.716111 3.950515 4.873481 4.922899 3.996107 45 H 3.453902 4.477313 5.691408 6.104952 5.400439 46 H 3.319539 3.663747 4.763775 5.475625 5.252264 47 H 4.012876 4.735690 5.661606 5.993375 5.440168 48 H 2.672650 3.195706 3.950230 4.277159 3.896931 31 32 33 34 35 31 C 0.000000 32 H 6.483919 0.000000 33 H 3.058028 4.158280 0.000000 34 H 4.434146 4.814096 4.817070 0.000000 35 H 2.805570 7.113617 4.799774 3.531286 0.000000 36 H 7.828620 8.693512 8.580101 5.281682 5.211908 37 H 9.094945 8.248338 9.230091 5.663467 6.806624 38 H 10.988979 8.918140 10.804204 7.026530 8.930652 39 H 9.408746 7.054783 9.294745 4.979329 8.067562 40 H 7.100170 6.208491 7.413948 2.736057 5.613547 41 H 3.363486 5.185949 4.004709 3.177905 4.516095 42 H 3.384171 7.961022 4.658026 6.930642 6.036837 43 H 2.129966 8.021343 4.066502 6.552396 4.538958 44 H 2.769754 5.161920 2.731047 3.613368 2.597058 45 H 4.082218 4.579213 3.808974 2.518537 3.043970 46 H 4.256890 7.273117 6.134738 2.689271 3.057133 47 H 4.448007 8.510527 6.798326 3.945986 2.525975 48 H 3.098757 7.810723 5.670009 3.788985 2.475719 36 37 38 39 40 36 H 0.000000 37 H 2.316700 0.000000 38 H 4.714119 2.460133 0.000000 39 H 6.282425 4.948540 4.291517 0.000000 40 H 4.739767 4.288342 4.949277 2.474888 0.000000 41 H 8.239566 8.838575 10.122330 7.367858 5.472366 42 H 11.080173 12.219798 13.899459 11.591224 9.509632 43 H 9.681047 11.097950 13.068788 11.517191 9.215162 44 H 6.043342 7.053025 8.983028 8.205623 6.031918 45 H 4.831191 5.465757 7.258936 6.560847 4.499852 46 H 5.806008 6.889768 8.470753 6.395704 4.056888 47 H 5.370609 6.979088 8.883900 7.560705 5.167556 48 H 6.700200 8.116086 9.932202 8.098423 5.710683 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441462 5.919380 4.469392 0.000000 45 H 4.560386 7.160311 6.041323 1.774007 0.000000 46 H 3.499747 6.436979 6.087589 4.752840 4.375518 47 H 4.900832 6.914261 6.022186 4.939785 4.826474 48 H 3.547593 5.178795 4.598591 4.434787 4.737027 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338055 0.0735403 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1356516907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0945451007 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000717 -0.000225 0.000395 Rot= 1.000000 0.000012 -0.000007 0.000018 Ang= 0.00 deg. B after Tr= 0.006352 -0.000894 0.000916 Rot= 1.000000 0.000011 0.000058 -0.000129 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000125 -0.000000235 -0.000000164 2 9 0.000000156 -0.000000138 -0.000000098 3 9 0.000000368 0.000000343 0.000000197 4 8 0.000000265 0.000000193 -0.000000102 5 7 -0.000000199 0.000000198 -0.000000141 6 7 -0.000000005 0.000000087 0.000000288 7 7 -0.000000378 0.000000109 0.000000359 8 7 0.000000162 -0.000000208 -0.000000474 9 7 -0.000000075 0.000000072 0.000000216 10 6 -0.000000330 0.000000332 0.000000428 11 6 -0.000000295 0.000000077 0.000000247 12 6 -0.000000249 0.000000050 0.000000025 13 6 -0.000000088 0.000000028 0.000000031 14 6 0.000000035 -0.000000253 -0.000000094 15 6 0.000000280 -0.000000070 -0.000000242 16 6 0.000000151 -0.000000056 -0.000000156 17 6 -0.000000136 -0.000000363 -0.000000322 18 6 -0.000000221 -0.000000005 0.000000079 19 6 -0.000000433 0.000000215 -0.000000143 20 6 -0.000000025 -0.000000153 -0.000000056 21 6 -0.000000145 -0.000000200 -0.000000021 22 6 -0.000000040 -0.000000221 -0.000000091 23 6 -0.000000057 -0.000000012 0.000000054 24 6 -0.000000031 0.000000077 0.000000307 25 6 0.000000078 -0.000000042 0.000000134 26 6 0.000000078 0.000000076 0.000000037 27 6 0.000000248 0.000000190 0.000000088 28 6 0.000000391 0.000000091 0.000000072 29 6 0.000000182 0.000000245 0.000000044 30 6 0.000000162 0.000000015 -0.000000036 31 6 -0.000000089 -0.000000099 0.000000079 32 1 -0.000000301 0.000000275 0.000000391 33 1 -0.000000176 0.000000085 0.000000097 34 1 -0.000000002 0.000000035 0.000000071 35 1 0.000000009 -0.000000102 -0.000000206 36 1 -0.000000143 -0.000000383 -0.000000333 37 1 -0.000000266 -0.000000261 -0.000000177 38 1 -0.000000280 -0.000000139 -0.000000105 39 1 -0.000000016 0.000000172 0.000000131 40 1 0.000000092 0.000000055 -0.000000055 41 1 0.000000272 0.000000195 0.000000192 42 1 0.000000290 0.000000197 0.000000036 43 1 0.000000122 -0.000000026 -0.000000081 44 1 -0.000000127 -0.000000067 -0.000000037 45 1 -0.000000163 -0.000000115 0.000000031 46 1 0.000000324 -0.000000075 -0.000000104 47 1 0.000000363 -0.000000106 -0.000000271 48 1 0.000000370 -0.000000083 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000474 RMS 0.000000195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000058 Search for a local minimum. Step number 188 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00001 0.00008 0.00130 0.00293 0.00414 Eigenvalues --- 0.00451 0.00565 0.00718 0.00944 0.01022 Eigenvalues --- 0.01191 0.01390 0.01634 0.01674 0.01716 Eigenvalues --- 0.01786 0.01867 0.01951 0.02059 0.02115 Eigenvalues --- 0.02150 0.02167 0.02192 0.02209 0.02231 Eigenvalues --- 0.02280 0.02338 0.02485 0.02549 0.02684 Eigenvalues --- 0.02829 0.03187 0.03408 0.03761 0.04136 Eigenvalues --- 0.04417 0.04504 0.04793 0.05075 0.05133 Eigenvalues --- 0.05427 0.05496 0.05716 0.06475 0.06554 Eigenvalues --- 0.06956 0.07757 0.07977 0.08538 0.09689 Eigenvalues --- 0.10486 0.11986 0.12242 0.12943 0.13411 Eigenvalues --- 0.14603 0.14644 0.14670 0.14989 0.15245 Eigenvalues --- 0.15505 0.15679 0.15796 0.15878 0.16041 Eigenvalues --- 0.16926 0.17343 0.18392 0.18749 0.19946 Eigenvalues --- 0.20037 0.20600 0.21230 0.21436 0.21941 Eigenvalues --- 0.22170 0.22370 0.22580 0.22886 0.23213 Eigenvalues --- 0.23578 0.23829 0.24465 0.25380 0.25878 Eigenvalues --- 0.26052 0.26769 0.27332 0.28157 0.29069 Eigenvalues --- 0.30125 0.31056 0.31454 0.32463 0.32768 Eigenvalues --- 0.33476 0.34279 0.34384 0.34681 0.35118 Eigenvalues --- 0.35336 0.35413 0.35563 0.35677 0.35753 Eigenvalues --- 0.35807 0.36265 0.36381 0.36611 0.36866 Eigenvalues --- 0.37265 0.37740 0.37887 0.39144 0.40122 Eigenvalues --- 0.41020 0.41288 0.42179 0.43044 0.43284 Eigenvalues --- 0.43896 0.45462 0.45731 0.46433 0.46952 Eigenvalues --- 0.47986 0.48313 0.49014 0.49991 0.50365 Eigenvalues --- 0.52347 0.52742 0.53305 0.53937 0.56135 Eigenvalues --- 0.60620 0.64179 1.22288 Eigenvalue 1 is 7.95D-06 Eigenvector: D74 D76 D73 D75 D67 1 0.34207 0.30054 0.29578 0.25425 -0.20600 D65 D63 D68 D66 D64 1 -0.20269 -0.19668 -0.17830 -0.17499 -0.16897 Eigenvalue 2 is 7.92D-05 Eigenvector: D31 D105 D34 D15 D30 1 0.20492 0.19325 0.19274 0.19157 0.17414 D106 D33 D37 D102 A84 1 0.16478 0.16196 0.15861 -0.15587 -0.15379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 RFO step: Lambda=-3.62666940D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.99983 0.00017 Iteration 1 RMS(Cart)= 0.00010806 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 3.28311 0.00000 0.00000 -0.00002 -0.00002 3.28309 R2 3.25236 -0.00000 0.00000 -0.00001 -0.00001 3.25235 R3 2.56799 -0.00000 -0.00000 0.00000 0.00000 2.56799 R4 2.53436 0.00000 -0.00000 -0.00001 -0.00001 2.53435 R5 2.65095 0.00000 0.00000 0.00001 0.00001 2.65096 R6 1.84004 0.00000 0.00000 0.00001 0.00001 1.84005 R7 2.55414 0.00000 0.00000 -0.00002 -0.00002 2.55412 R8 2.54570 -0.00000 0.00000 -0.00001 -0.00001 2.54569 R9 2.72666 -0.00000 -0.00000 -0.00002 -0.00002 2.72664 R10 2.48936 -0.00000 0.00000 0.00001 0.00001 2.48937 R11 2.56827 -0.00000 -0.00000 0.00001 0.00001 2.56827 R12 2.48546 -0.00000 0.00000 -0.00001 -0.00001 2.48545 R13 2.45421 -0.00000 -0.00000 0.00001 0.00001 2.45422 R14 2.60921 0.00000 0.00000 0.00001 0.00001 2.60922 R15 2.18567 0.00000 -0.00000 0.00001 0.00001 2.18568 R16 2.04181 0.00000 -0.00000 0.00000 0.00000 2.04181 R17 2.04206 0.00000 0.00000 -0.00002 -0.00002 2.04204 R18 2.93059 -0.00000 -0.00000 0.00001 0.00001 2.93060 R19 2.06057 -0.00000 -0.00000 -0.00001 -0.00001 2.06057 R20 2.05881 0.00000 -0.00000 -0.00001 -0.00001 2.05880 R21 2.95057 -0.00000 -0.00000 -0.00001 -0.00001 2.95056 R22 2.87829 -0.00000 0.00000 -0.00000 -0.00000 2.87829 R23 2.89797 0.00000 -0.00000 0.00001 0.00001 2.89798 R24 2.84359 -0.00000 -0.00000 0.00002 0.00001 2.84361 R25 2.06385 0.00000 -0.00000 -0.00000 -0.00000 2.06385 R26 2.06136 0.00000 -0.00000 0.00001 0.00001 2.06137 R27 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 0.00001 0.00001 2.06259 R29 2.57710 0.00000 0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 -0.00000 0.00000 -0.00001 -0.00000 2.03926 R31 2.78286 0.00000 0.00000 0.00000 0.00000 2.78286 R32 2.71120 -0.00000 0.00000 0.00002 0.00002 2.71123 R33 2.64195 0.00000 0.00000 -0.00001 -0.00001 2.64194 R34 2.64076 0.00000 0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 -0.00000 -0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 -0.00000 -0.00000 0.00000 0.00000 2.64087 R38 2.04821 -0.00000 -0.00000 0.00000 0.00000 2.04822 R39 2.63929 -0.00000 0.00000 0.00001 0.00001 2.63930 R40 2.61617 -0.00000 0.00000 -0.00001 -0.00001 2.61616 R41 2.04824 -0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 0.00000 0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 0.00000 -0.00000 0.00002 0.00002 2.62959 R44 2.63054 -0.00000 0.00000 -0.00001 -0.00001 2.63053 R45 2.61577 0.00000 -0.00000 0.00000 0.00000 2.61577 R46 2.04317 0.00000 -0.00000 0.00001 0.00001 2.04318 R47 2.61484 0.00000 -0.00000 0.00001 0.00001 2.61485 R48 2.62515 0.00000 -0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 0.00000 0.00000 0.00001 0.00001 2.61112 R51 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 -0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.87129 -0.00000 -0.00000 0.00002 0.00002 1.87131 A3 1.91139 0.00000 -0.00000 -0.00001 -0.00001 1.91138 A4 2.10248 0.00000 -0.00000 0.00001 0.00001 2.10249 A5 2.26616 -0.00000 0.00000 0.00000 0.00000 2.26616 A6 1.78736 -0.00000 0.00000 0.00001 0.00001 1.78737 A7 1.78766 0.00000 -0.00000 -0.00001 -0.00001 1.78766 A8 1.96260 -0.00000 0.00000 0.00001 0.00001 1.96261 A9 2.00995 -0.00000 0.00000 -0.00001 -0.00001 2.00994 A10 2.12365 0.00000 -0.00000 0.00002 0.00002 2.12367 A11 2.14956 0.00000 0.00000 -0.00000 -0.00000 2.14956 A12 1.92835 -0.00000 0.00000 0.00002 0.00002 1.92837 A13 2.14303 0.00000 -0.00000 -0.00001 -0.00001 2.14302 A14 2.21180 0.00000 -0.00000 -0.00001 -0.00001 2.21179 A15 1.95291 0.00000 -0.00000 -0.00002 -0.00003 1.95289 A16 1.91093 -0.00000 0.00000 0.00002 0.00002 1.91095 A17 1.85398 -0.00000 -0.00000 -0.00001 -0.00001 1.85398 A18 1.92479 -0.00000 -0.00000 0.00002 0.00002 1.92481 A19 1.91805 0.00000 0.00000 0.00000 0.00000 1.91806 A20 1.90135 0.00000 0.00000 -0.00001 -0.00001 1.90135 A21 1.91807 0.00000 -0.00000 -0.00001 -0.00001 1.91806 A22 1.92542 0.00000 -0.00000 0.00000 0.00000 1.92542 A23 1.86601 -0.00000 0.00000 0.00001 0.00001 1.86602 A24 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A25 1.90637 0.00000 0.00000 -0.00001 -0.00001 1.90637 A26 1.92782 -0.00000 0.00000 0.00001 0.00001 1.92784 A27 1.93838 0.00000 -0.00000 -0.00000 -0.00000 1.93838 A28 1.92829 -0.00000 -0.00000 0.00000 0.00000 1.92829 A29 1.88523 -0.00000 0.00000 -0.00000 -0.00000 1.88523 A30 1.91050 -0.00000 -0.00000 -0.00001 -0.00001 1.91049 A31 1.90815 0.00000 0.00000 -0.00000 -0.00000 1.90815 A32 1.89248 0.00000 0.00000 0.00001 0.00001 1.89249 A33 1.91398 0.00000 -0.00000 0.00002 0.00002 1.91400 A34 1.93145 -0.00000 -0.00000 -0.00001 -0.00001 1.93144 A35 1.93000 0.00000 -0.00000 0.00001 0.00001 1.93000 A36 1.90149 -0.00000 0.00000 0.00000 0.00000 1.90150 A37 1.89358 -0.00000 0.00000 -0.00001 -0.00001 1.89357 A38 1.89263 0.00000 0.00000 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-0.00056 D118 3.14123 -0.00000 0.00000 -0.00004 -0.00004 3.14118 D119 -3.14016 0.00000 -0.00000 0.00004 0.00004 -3.14011 D120 0.00162 -0.00000 0.00000 0.00001 0.00001 0.00163 D121 3.13450 -0.00000 -0.00000 0.00002 0.00002 3.13452 D122 0.00165 -0.00000 -0.00000 0.00002 0.00002 0.00167 D123 -0.00727 -0.00000 -0.00000 0.00005 0.00005 -0.00722 D124 -3.14012 0.00000 -0.00000 0.00005 0.00005 -3.14006 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000599 0.000006 NO RMS Displacement 0.000108 0.000004 NO Predicted change in Energy=-3.855322D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003717 7.876649 6.631152 2 9 0 -2.037005 10.798974 2.859928 3 9 0 2.342086 9.516936 -0.057512 4 8 0 1.068424 8.394050 4.422488 5 7 0 1.132530 11.116173 5.112467 6 7 0 2.111675 10.809846 5.992361 7 7 0 2.806415 12.409948 4.556473 8 7 0 -0.505609 7.375509 6.475102 9 7 0 3.789984 4.382627 12.017796 10 6 0 3.088134 11.611730 5.619750 11 6 0 1.571703 12.064826 4.262808 12 6 0 -0.112522 10.387017 5.120431 13 6 0 -0.073897 9.166397 4.164609 14 6 0 -1.363311 8.305026 4.347165 15 6 0 -1.347224 7.085087 3.418053 16 6 0 -1.492543 7.846509 5.774540 17 6 0 -2.215680 7.206568 8.006680 18 6 0 -0.890212 7.013143 7.750725 19 6 0 3.003256 4.831811 11.298740 20 6 0 0.112368 6.461199 8.677450 21 6 0 -0.129418 6.399270 10.053043 22 6 0 0.812214 5.864491 10.914076 23 6 0 2.024218 5.386433 10.408630 24 6 0 2.280179 5.453594 9.037270 25 6 0 1.330350 5.987052 8.182964 26 6 0 0.038768 9.658095 2.727443 27 6 0 1.154999 9.346292 1.957288 28 6 0 1.257139 9.832024 0.665133 29 6 0 0.283206 10.631289 0.093024 30 6 0 -0.835616 10.950719 0.851967 31 6 0 -0.934564 10.461739 2.140504 32 1 0 4.037388 11.627627 6.135602 33 1 0 0.962379 12.462119 3.463696 34 1 0 0.964554 8.014244 5.313037 35 1 0 -2.224909 8.931476 4.106360 36 1 0 -2.763562 6.975527 8.907217 37 1 0 -1.055052 6.790077 10.460691 38 1 0 0.620260 5.821891 11.979962 39 1 0 3.222338 5.085732 8.647639 40 1 0 1.524208 6.036320 7.118666 41 1 0 1.941961 8.734577 2.376213 42 1 0 0.407269 10.991236 -0.920828 43 1 0 -1.632845 11.572156 0.462365 44 1 0 -0.928039 11.056649 4.845645 45 1 0 -0.261614 10.050423 6.145819 46 1 0 -0.449626 6.493804 3.604088 47 1 0 -2.225859 6.459169 3.588556 48 1 0 -1.344543 7.398960 2.372686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867921 0.000000 3 F 8.718164 5.415858 0.000000 4 O 4.661356 4.227168 4.790980 0.000000 5 N 5.468954 3.901345 5.545203 2.808939 0.000000 6 N 5.931183 5.198442 6.190773 3.064138 1.351582 7 N 7.655895 5.378868 5.465709 4.377899 2.187435 8 N 2.552652 5.209105 7.441111 2.779970 4.304979 9 N 9.347646 12.609119 13.201159 9.010389 10.004313 10 C 7.216953 5.877435 6.097217 3.983231 2.080217 11 C 6.639605 4.073478 5.074485 3.708556 1.347122 12 C 4.116216 2.997202 5.795967 2.419437 1.442874 13 C 4.041179 2.867280 4.877106 1.402826 2.481034 14 C 2.844475 2.980859 5.882166 2.434530 3.836334 15 C 3.700615 3.818411 5.621784 2.925343 5.026915 16 C 1.737337 4.184311 7.176875 2.947270 4.245003 17 C 1.721072 6.279042 9.546844 5.004187 5.905251 18 C 2.542831 6.290274 8.813927 4.101259 5.280791 19 C 8.193969 11.498905 12.302521 7.982228 9.014589 20 C 3.987583 7.568333 9.518863 4.770185 5.951355 21 C 4.706759 8.645068 10.865151 6.092383 6.946293 22 C 6.078942 9.865925 11.664331 6.971731 7.832077 23 C 6.763922 10.137654 11.256208 6.767067 7.853303 24 C 6.291276 9.239628 9.961408 5.604538 6.984696 25 C 4.976227 7.926436 9.021593 4.472519 5.981218 26 C 5.260153 2.372339 3.616791 2.351845 3.001774 27 C 6.426490 3.621316 2.344721 2.644139 3.617753 28 C 7.587606 4.074739 1.341122 4.027542 4.630696 29 C 7.819145 3.614865 2.345940 4.936199 5.113831 30 C 6.895618 2.344838 3.602871 4.786496 4.696044 31 C 5.579427 1.358924 4.057138 3.673520 3.678821 32 H 7.993283 6.950896 6.758974 4.712274 3.121953 33 H 6.840266 3.482369 4.793392 4.180875 2.135173 34 H 4.183722 4.773031 5.744430 0.973714 3.112942 35 H 2.844956 2.253098 6.207902 3.351836 4.130078 36 H 2.459708 7.191407 10.625101 6.067052 6.835540 37 H 4.432076 8.649109 11.384591 6.598619 7.218319 38 H 6.779749 10.724152 12.709006 7.995765 8.686445 39 H 7.114717 9.685011 9.807654 5.782406 7.295956 40 H 4.911881 7.314503 8.017552 3.610540 5.475687 41 H 6.580295 4.508646 2.587509 2.250837 3.716755 42 H 8.852564 4.506168 2.581161 5.977753 6.078015 43 H 7.320519 2.551365 4.504917 5.751503 5.429426 44 H 4.196293 2.288946 6.091419 3.354752 2.078624 45 H 3.532700 3.809124 6.748717 2.735405 2.036486 46 H 4.195088 4.648445 5.508203 2.566163 5.113192 47 H 3.445534 4.404598 6.596202 3.910436 5.940435 48 H 4.595169 3.503856 4.897236 3.318780 5.240226 6 7 8 9 10 6 N 0.000000 7 N 2.259372 0.000000 8 N 4.344869 6.324256 0.000000 9 N 8.968375 11.003483 7.624364 0.000000 10 C 1.317319 1.359072 5.620693 9.679231 0.000000 11 C 2.204064 1.315243 5.585622 11.138977 2.084743 12 C 2.426128 3.595899 3.325482 9.942630 3.463155 13 C 3.289122 4.355500 2.955001 9.974296 4.253884 14 C 4.588717 5.854982 2.475433 10.038937 5.689387 15 C 5.697796 6.848566 3.184056 10.375441 6.708977 16 C 4.671103 6.386682 1.298717 8.881544 5.931564 17 C 5.980560 8.012523 2.301872 7.754463 7.296117 18 C 5.149575 7.279684 1.380740 6.857970 6.443236 19 C 8.042978 10.145200 6.484599 1.156611 8.844515 20 C 5.487957 7.721914 2.463371 5.385465 6.688250 21 C 6.400377 8.657924 3.727764 4.825849 7.561512 22 C 7.097071 9.340180 4.870762 3.504459 8.138824 23 C 6.994605 9.175475 5.082233 2.591327 7.925882 24 C 6.163546 8.291280 4.244889 3.508564 7.089067 25 C 5.354303 7.522220 2.866244 4.830106 6.426264 26 C 4.035240 4.310210 4.421707 11.323111 4.634734 27 C 4.397617 4.343838 5.201177 11.523669 4.720472 28 C 5.483222 4.918178 6.549617 12.845006 5.573879 29 C 6.178782 5.427023 7.207860 13.911990 6.274837 30 C 5.927058 5.396027 6.671632 13.755426 6.210033 31 C 4.923164 4.860797 5.338310 12.523492 5.441483 32 H 2.097059 2.149644 6.231741 9.335494 1.080481 33 H 3.231877 2.144143 6.090744 12.101495 3.144927 34 H 3.097218 4.825666 1.979838 8.131758 4.188743 35 H 5.088343 6.133236 3.314809 10.929858 6.140239 36 H 6.853198 8.915523 3.342681 7.703752 8.157460 37 H 6.793576 9.019627 4.065653 5.629811 7.990559 38 H 7.934443 10.163167 5.829648 3.481389 8.947901 39 H 6.406993 8.399689 4.884731 3.489203 7.195469 40 H 4.939659 6.987991 2.515504 5.645346 5.981455 41 H 4.172777 4.359950 4.963724 10.738472 4.484669 42 H 7.122505 6.145687 8.282911 14.917254 7.095859 43 H 6.721860 6.096774 7.418592 14.650065 6.991984 44 H 3.258178 3.982610 4.047761 10.873917 4.127590 45 H 2.496552 4.184039 2.706127 9.111502 3.732993 46 H 5.558087 6.819795 3.003875 9.655146 6.540016 47 H 6.597035 7.853179 3.482971 10.561935 7.675491 48 H 6.056536 6.863627 4.187383 11.335333 6.923835 11 12 13 14 15 11 C 0.000000 12 C 2.527286 0.000000 13 C 3.334447 1.550806 0.000000 14 C 4.770484 2.548941 1.561370 0.000000 15 C 5.833657 3.914757 2.551580 1.533545 0.000000 16 C 5.428549 2.964203 2.519234 1.504772 2.480708 17 C 7.208573 4.782150 4.815566 3.914741 4.671667 18 C 6.614083 4.348134 4.261819 3.671104 4.357303 19 C 10.191674 8.873550 8.896816 8.913727 9.279502 20 C 7.281440 5.302359 5.264839 4.932413 5.493715 21 C 8.277631 6.342954 6.506438 6.140965 6.780597 22 C 9.124711 7.407746 7.565916 7.335764 7.895783 23 C 9.087180 7.585284 7.594604 7.532257 7.944823 24 C 8.185708 6.738346 6.562729 6.588078 6.884433 25 C 7.236382 5.551637 5.312939 5.228974 5.574895 26 C 3.240307 2.506114 1.523123 2.533795 3.003046 27 C 3.588801 3.563031 2.532748 3.624587 3.675323 28 C 4.245894 4.694003 3.802768 4.770307 4.680484 29 C 4.593729 5.048870 4.341800 5.120569 5.127345 30 C 4.320909 4.365823 3.838960 4.415264 4.667938 31 C 3.654509 3.092135 2.552579 3.115218 3.633758 32 H 3.126996 4.448757 5.181229 6.588303 7.550748 33 H 1.080599 2.864652 3.525185 4.844665 5.852250 34 H 4.228336 2.612898 1.929954 2.537009 3.130274 35 H 4.925101 2.758463 2.164586 1.092144 2.157140 36 H 8.140395 5.745087 5.875929 4.952004 5.670003 37 H 8.551993 6.507282 6.800751 6.305973 7.054867 38 H 9.971658 8.272273 8.529204 8.268017 8.875412 39 H 8.405897 7.187914 6.900330 7.063010 7.226818 40 H 6.670912 5.059682 4.591053 4.600653 4.799954 41 H 3.845373 3.805547 2.729196 3.872207 3.824263 42 H 5.420201 6.093609 5.424318 6.172716 6.096075 43 H 4.995520 5.041182 4.682372 5.083154 5.380656 44 H 2.757685 1.090405 2.183214 2.830084 4.241114 45 H 3.311284 1.089470 2.177598 2.737755 4.172826 46 H 5.962883 4.191664 2.756467 2.160442 1.090828 47 H 6.804373 4.716018 3.505975 2.174089 1.092175 48 H 5.817848 4.242224 2.819462 2.172527 1.091474 16 17 18 19 20 16 C 0.000000 17 C 2.432057 0.000000 18 C 2.227692 1.363742 0.000000 19 C 7.734171 6.611688 5.701378 0.000000 20 C 3.594678 2.534820 1.472626 4.228865 0.000000 21 C 4.717860 3.031801 2.501263 3.717840 1.398053 22 C 5.971192 4.407069 3.771531 2.452562 2.418334 23 C 6.316199 5.201825 4.266678 1.434719 2.794150 24 C 5.532168 4.934347 3.760156 2.454323 2.417466 25 C 4.150519 3.754014 2.484067 3.720384 1.397431 26 C 3.861548 6.242024 5.752576 10.273672 6.754861 27 C 4.881622 7.248106 6.571939 10.538469 7.387247 28 C 6.132622 8.535326 7.922299 11.879590 8.767564 29 C 6.571750 8.977700 8.550338 12.907389 9.545219 30 C 5.856568 8.192262 7.943572 12.700907 9.071530 31 C 4.511871 6.830038 6.585542 11.448834 7.735118 32 H 6.708753 7.883372 6.941421 8.597125 6.968411 33 H 5.715812 7.639344 7.176493 11.125408 7.994798 34 H 2.505682 4.245225 3.222527 7.079041 3.802295 35 H 2.120457 4.264726 4.329297 9.791389 5.697368 36 H 3.491098 1.079129 2.201892 6.600840 2.930580 37 H 4.823635 2.746395 2.724123 4.583339 2.156612 38 H 6.860778 5.074135 4.646187 2.668894 3.401948 39 H 6.173062 5.872037 4.629518 2.672229 3.400693 40 H 3.766197 4.018060 2.680131 4.594720 2.145606 41 H 4.912546 7.164004 6.314263 9.796398 6.944152 42 H 7.637182 10.045097 9.628318 13.928227 10.617681 43 H 6.489941 8.735832 8.628806 13.577655 9.831342 44 H 3.389176 5.145220 4.979042 9.790104 6.073166 45 H 2.551523 3.920292 3.492267 8.027819 4.408123 46 H 2.761947 4.796853 4.202194 8.596062 5.104499 47 H 2.690908 4.480907 4.406188 9.457213 5.600371 48 H 3.434358 5.704190 5.410968 10.255148 6.538504 21 22 23 24 25 21 C 0.000000 22 C 1.383487 0.000000 23 C 2.406330 1.397486 0.000000 24 C 2.780693 2.417883 1.396658 0.000000 25 C 2.407913 2.782528 2.407444 1.384410 0.000000 26 C 8.019516 9.055970 9.010534 7.906685 6.701301 27 C 8.710678 9.615846 9.373431 8.157529 7.076318 28 C 10.091540 10.999095 10.737197 9.503154 8.444344 29 C 10.829692 11.836273 11.702622 10.525966 9.386829 30 C 10.289519 11.394345 11.422335 10.340490 9.114434 31 C 8.930856 10.057906 10.142732 9.109416 7.852641 32 H 7.748828 8.151644 7.827140 7.044583 6.582996 33 H 9.020513 9.952859 9.971205 9.051008 8.020809 34 H 5.125678 6.001356 5.830381 4.707198 3.532675 35 H 6.794571 8.060739 8.386955 7.530296 6.158587 36 H 2.929796 4.248300 5.263297 5.269963 4.273376 37 H 1.084300 2.132827 3.384498 3.864723 3.394560 38 H 2.146718 1.083870 2.151699 3.398589 3.866355 39 H 3.864558 3.398809 2.151047 1.083881 2.146607 40 H 3.387740 3.865437 3.390609 2.142920 1.082930 41 H 8.287218 9.077930 8.702675 7.432962 6.453008 42 H 11.907982 12.903970 12.743035 11.547164 10.429427 43 H 11.000007 12.157056 12.270512 11.237329 9.979056 44 H 7.031783 8.173912 8.474312 7.697831 6.476020 45 H 5.349280 6.435169 6.719329 5.996002 4.816149 46 H 6.457592 7.444743 7.324477 6.168739 4.938746 47 H 6.796193 7.952784 8.107238 7.141711 5.829073 48 H 7.839885 8.942122 8.942886 7.831969 6.550409 26 27 28 29 30 26 C 0.000000 27 C 1.391521 0.000000 28 C 2.401624 1.384208 0.000000 29 C 2.819046 2.426256 1.383719 0.000000 30 C 2.439843 2.785402 2.380338 1.389170 0.000000 31 C 1.392019 2.375723 2.716030 2.388281 1.381745 32 H 5.611022 5.565156 6.393747 7.183266 7.219500 33 H 3.042643 3.466229 3.851784 3.895465 3.512585 34 H 3.200722 3.615477 4.999294 5.878919 5.636013 35 H 2.748385 4.026706 4.977719 5.028605 4.074132 36 H 7.296494 8.323290 9.605079 10.016855 9.187283 37 H 8.320161 9.150214 10.514400 11.137071 10.473140 38 H 10.033130 10.637732 12.021320 12.827439 12.339235 39 H 8.129597 8.196772 9.492613 10.610049 10.565868 40 H 5.882739 6.142642 7.491780 8.486074 8.306118 41 H 2.144386 1.081205 2.145033 3.400285 3.866465 42 H 3.901659 3.398307 2.140403 1.082982 2.165458 43 H 3.404189 3.867989 3.379523 2.166309 1.083304 44 H 2.716146 3.950566 4.873539 4.922951 3.996152 45 H 3.453902 4.477318 5.691416 6.104961 5.400452 46 H 3.319604 3.663804 4.763844 5.475710 5.252356 47 H 4.012877 4.735685 5.661610 5.993392 5.440194 48 H 2.672657 3.195679 3.950226 4.277193 3.896997 31 32 33 34 35 31 C 0.000000 32 H 6.483858 0.000000 33 H 3.057900 4.158261 0.000000 34 H 4.434168 4.814090 4.817017 0.000000 35 H 2.805581 7.113608 4.799715 3.531297 0.000000 36 H 7.828621 8.693492 8.580049 5.281657 5.211920 37 H 9.095115 8.248711 9.230386 5.663544 6.806737 38 H 10.989112 8.918513 10.804465 7.026581 8.930739 39 H 9.408724 7.054859 9.294717 4.979292 8.067556 40 H 7.100139 6.208478 7.413862 2.735999 5.613536 41 H 3.363487 5.185900 4.004594 3.177915 4.516081 42 H 3.384175 7.960902 4.657864 6.930665 6.036853 43 H 2.129971 8.021237 4.066352 6.552422 4.538990 44 H 2.769792 5.161925 2.731082 3.613390 2.597071 45 H 4.082228 4.579203 3.808966 2.518538 3.044004 46 H 4.256965 7.273102 6.134677 2.689266 3.057148 47 H 4.448018 8.510504 6.798225 3.945989 2.525950 48 H 3.098807 7.810656 5.669901 3.788954 2.475738 36 37 38 39 40 36 H 0.000000 37 H 2.316609 0.000000 38 H 4.714116 2.460130 0.000000 39 H 6.282492 4.948537 4.291517 0.000000 40 H 4.739830 4.288340 4.949273 2.474879 0.000000 41 H 8.239552 8.838662 10.122382 7.367783 5.472290 42 H 11.080187 12.219946 13.899564 11.591167 9.509584 43 H 9.681066 11.098137 13.068935 11.517171 9.215140 44 H 6.043266 7.053262 8.983229 8.205647 6.031902 45 H 4.831154 5.466033 7.259160 6.560883 4.499845 46 H 5.805991 6.889654 8.470619 6.395577 4.056793 47 H 5.370651 6.979006 8.883817 7.560655 5.167540 48 H 6.700224 8.116056 9.932137 8.098300 5.710590 41 42 43 44 45 41 H 0.000000 42 H 4.279985 0.000000 43 H 4.949132 2.532342 0.000000 44 H 4.441510 5.919420 4.469412 0.000000 45 H 4.560386 7.160309 6.041324 1.773997 0.000000 46 H 3.499776 6.437082 6.087700 4.752884 4.375533 47 H 4.900815 6.914300 6.022240 4.939781 4.826485 48 H 3.547534 5.178854 4.598697 4.434828 4.737037 46 47 48 46 H 0.000000 47 H 1.776639 0.000000 48 H 1.771026 1.771515 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338069 0.0735394 0.0655823 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1349718262 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0938650622 Hartrees. 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-44707.chk" B after Tr= -0.000219 0.000013 0.000027 Rot= 1.000000 0.000001 -0.000003 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004414 -0.000000587 0.000000272 2 9 0.000000546 0.000000811 -0.000000157 3 9 0.000002709 -0.000001836 -0.000002290 4 8 -0.000000591 -0.000000190 0.000001109 5 7 0.000005254 0.000006352 -0.000001326 6 7 0.000010064 -0.000000500 0.000012142 7 7 0.000004011 0.000000160 0.000008555 8 7 -0.000001952 0.000001270 -0.000001374 9 7 -0.000008909 0.000004924 -0.000003768 10 6 -0.000003052 -0.000002991 -0.000003750 11 6 -0.000004005 0.000002829 -0.000008617 12 6 -0.000000793 -0.000006952 -0.000001793 13 6 0.000000937 0.000001814 0.000006714 14 6 0.000001207 -0.000005524 0.000000406 15 6 0.000001383 -0.000000314 -0.000002013 16 6 0.000010002 0.000000241 0.000000543 17 6 -0.000001802 -0.000001774 0.000002692 18 6 0.000001577 -0.000000910 -0.000010130 19 6 0.000003894 -0.000003967 -0.000005466 20 6 -0.000001080 0.000002889 -0.000000954 21 6 -0.000000772 -0.000001177 0.000007269 22 6 0.000002738 0.000000308 -0.000001417 23 6 0.000002085 0.000001893 0.000006033 24 6 0.000003917 -0.000002578 0.000007918 25 6 -0.000001340 -0.000001788 -0.000004910 26 6 0.000004695 -0.000004844 -0.000006147 27 6 -0.000000993 -0.000001303 0.000004127 28 6 -0.000004060 0.000003459 0.000004280 29 6 0.000001981 0.000001625 0.000002892 30 6 0.000000662 -0.000001345 0.000005687 31 6 -0.000001883 0.000001414 -0.000003540 32 1 -0.000002774 -0.000000859 0.000000433 33 1 -0.000004803 0.000003360 -0.000004645 34 1 -0.000001921 0.000002695 -0.000005507 35 1 -0.000001129 0.000000035 0.000000636 36 1 -0.000001310 0.000000203 0.000001386 37 1 -0.000000323 0.000000989 -0.000000454 38 1 -0.000001724 -0.000000880 -0.000002276 39 1 -0.000001341 0.000000994 -0.000000224 40 1 -0.000000199 0.000001460 -0.000000938 41 1 -0.000001682 0.000002399 -0.000001071 42 1 -0.000000071 -0.000000679 -0.000001367 43 1 -0.000000249 -0.000001614 -0.000000706 44 1 -0.000001214 0.000000953 -0.000002640 45 1 -0.000001204 -0.000002086 0.000002075 46 1 -0.000002353 0.000002565 0.000000907 47 1 0.000000243 -0.000001372 -0.000000282 48 1 0.000000037 0.000000430 0.000001686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012142 RMS 0.000003489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010258 RMS 0.000002388 Search for a local minimum. Step number 189 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 DE= 3.18D-09 DEPred=-3.86D-11 R=-8.25D+01 Trust test=-8.25D+01 RLast= 5.80D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00007 0.00079 0.00216 0.00227 0.00285 Eigenvalues --- 0.00355 0.00431 0.00465 0.00774 0.01033 Eigenvalues --- 0.01063 0.01323 0.01625 0.01667 0.01734 Eigenvalues --- 0.01789 0.01827 0.01935 0.02030 0.02072 Eigenvalues --- 0.02148 0.02151 0.02174 0.02208 0.02234 Eigenvalues --- 0.02241 0.02364 0.02442 0.02542 0.02571 Eigenvalues --- 0.02725 0.03204 0.03262 0.03491 0.04156 Eigenvalues --- 0.04207 0.04516 0.04725 0.05057 0.05324 Eigenvalues --- 0.05425 0.05616 0.05783 0.05920 0.06341 Eigenvalues --- 0.06861 0.07827 0.08324 0.08533 0.09100 Eigenvalues --- 0.10791 0.11800 0.12045 0.13047 0.14235 Eigenvalues --- 0.14544 0.14603 0.14865 0.15137 0.15322 Eigenvalues --- 0.15537 0.15755 0.15790 0.15957 0.16001 Eigenvalues --- 0.16747 0.18068 0.18609 0.18853 0.19725 Eigenvalues --- 0.20419 0.20906 0.21306 0.21924 0.22002 Eigenvalues --- 0.22398 0.22492 0.22562 0.22751 0.23362 Eigenvalues --- 0.23448 0.24322 0.24527 0.25188 0.25939 Eigenvalues --- 0.26290 0.27358 0.28169 0.28406 0.29255 Eigenvalues --- 0.30068 0.30639 0.31614 0.32465 0.33431 Eigenvalues --- 0.33777 0.34073 0.34491 0.34853 0.35134 Eigenvalues --- 0.35344 0.35421 0.35586 0.35696 0.35754 Eigenvalues --- 0.35920 0.36187 0.36283 0.36449 0.36989 Eigenvalues --- 0.37343 0.38145 0.38542 0.39488 0.40898 Eigenvalues --- 0.41214 0.41600 0.41786 0.42835 0.43428 Eigenvalues --- 0.44099 0.45162 0.46304 0.46508 0.46951 Eigenvalues --- 0.47610 0.48271 0.48898 0.49674 0.51172 Eigenvalues --- 0.51728 0.52776 0.53166 0.54813 0.56505 Eigenvalues --- 0.60930 0.62462 1.25490 Eigenvalue 1 is 7.16D-05 Eigenvector: D31 D105 D15 D34 D106 1 0.20545 0.20068 0.19579 0.18986 0.18976 D30 D16 A84 D65 D51 1 0.17715 0.17154 -0.16604 -0.16388 -0.16294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 RFO step: Lambda=-4.17570692D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.13451 0.86516 0.00033 Iteration 1 RMS(Cart)= 0.00009339 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 3.28309 0.00000 0.00002 0.00001 0.00003 3.28312 R2 3.25235 -0.00000 0.00001 0.00001 0.00001 3.25237 R3 2.56799 -0.00000 -0.00000 -0.00000 -0.00000 2.56799 R4 2.53435 0.00000 0.00001 -0.00000 0.00001 2.53436 R5 2.65096 -0.00000 -0.00001 -0.00001 -0.00001 2.65094 R6 1.84005 -0.00001 -0.00001 -0.00001 -0.00002 1.84004 R7 2.55412 0.00001 0.00002 0.00000 0.00002 2.55414 R8 2.54569 0.00001 0.00001 -0.00000 0.00001 2.54570 R9 2.72664 0.00001 0.00002 -0.00000 0.00002 2.72665 R10 2.48937 -0.00001 -0.00001 -0.00001 -0.00002 2.48935 R11 2.56827 0.00000 -0.00001 0.00002 0.00002 2.56829 R12 2.48545 0.00001 0.00001 0.00001 0.00002 2.48547 R13 2.45422 -0.00001 -0.00001 0.00001 0.00000 2.45422 R14 2.60922 -0.00000 -0.00001 0.00001 0.00000 2.60922 R15 2.18568 -0.00001 -0.00001 0.00000 -0.00001 2.18567 R16 2.04181 -0.00000 -0.00000 0.00001 0.00001 2.04182 R17 2.04204 0.00001 0.00002 -0.00000 0.00001 2.04205 R18 2.93060 -0.00000 -0.00001 0.00000 -0.00001 2.93059 R19 2.06057 0.00000 0.00000 -0.00001 -0.00000 2.06056 R20 2.05880 0.00000 0.00001 0.00002 0.00002 2.05882 R21 2.95056 0.00000 0.00001 0.00000 0.00001 2.95057 R22 2.87829 -0.00000 0.00000 -0.00000 -0.00000 2.87828 R23 2.89798 -0.00000 -0.00000 -0.00001 -0.00002 2.89796 R24 2.84361 -0.00001 -0.00001 -0.00002 -0.00003 2.84358 R25 2.06385 0.00000 0.00000 0.00000 0.00000 2.06386 R26 2.06137 -0.00000 -0.00001 -0.00001 -0.00002 2.06135 R27 2.06391 0.00000 0.00000 -0.00001 -0.00000 2.06391 R28 2.06259 -0.00000 -0.00000 0.00000 0.00000 2.06259 R29 2.57710 0.00000 0.00000 -0.00001 -0.00000 2.57710 R30 2.03926 0.00000 0.00000 -0.00000 0.00000 2.03926 R31 2.78286 -0.00000 -0.00000 -0.00000 -0.00001 2.78285 R32 2.71123 -0.00001 -0.00002 -0.00003 -0.00005 2.71118 R33 2.64194 0.00000 0.00001 -0.00001 -0.00001 2.64193 R34 2.64076 0.00000 0.00000 -0.00001 -0.00001 2.64075 R35 2.61441 -0.00000 -0.00000 0.00001 0.00000 2.61442 R36 2.04903 0.00000 0.00000 0.00001 0.00001 2.04904 R37 2.64087 -0.00000 -0.00000 -0.00000 -0.00001 2.64086 R38 2.04822 -0.00000 -0.00000 0.00000 -0.00000 2.04822 R39 2.63930 -0.00000 -0.00001 -0.00000 -0.00001 2.63929 R40 2.61616 0.00000 0.00001 -0.00000 0.00001 2.61616 R41 2.04824 -0.00000 -0.00000 0.00000 -0.00000 2.04824 R42 2.04644 0.00000 0.00000 0.00000 0.00000 2.04645 R43 2.62959 -0.00001 -0.00001 0.00000 -0.00001 2.62958 R44 2.63053 0.00000 0.00001 0.00000 0.00001 2.63054 R45 2.61577 -0.00000 -0.00000 0.00001 0.00001 2.61578 R46 2.04318 -0.00000 -0.00001 -0.00001 -0.00001 2.04317 R47 2.61485 -0.00000 -0.00001 0.00000 -0.00000 2.61485 R48 2.62515 -0.00000 0.00000 0.00000 0.00000 2.62515 R49 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61112 -0.00001 -0.00001 -0.00000 -0.00001 2.61111 R51 2.04715 -0.00000 -0.00000 0.00000 -0.00000 2.04715 A1 1.55984 -0.00000 -0.00000 0.00000 -0.00000 1.55984 A2 1.87131 -0.00000 -0.00002 0.00001 -0.00001 1.87130 A3 1.91138 0.00000 0.00001 0.00001 0.00001 1.91139 A4 2.10249 -0.00000 -0.00001 0.00001 0.00001 2.10249 A5 2.26616 -0.00000 -0.00000 -0.00002 -0.00002 2.26614 A6 1.78737 -0.00000 -0.00001 0.00001 -0.00001 1.78737 A7 1.78766 0.00000 0.00001 0.00000 0.00001 1.78767 A8 1.96261 -0.00000 -0.00000 -0.00000 -0.00001 1.96260 A9 2.00994 0.00000 0.00001 -0.00001 0.00000 2.00994 A10 2.12367 -0.00000 -0.00002 0.00002 0.00000 2.12367 A11 2.14956 -0.00000 0.00000 -0.00001 -0.00001 2.14955 A12 1.92837 -0.00001 -0.00002 -0.00001 -0.00002 1.92835 A13 2.14302 0.00000 0.00000 0.00001 0.00001 2.14303 A14 2.21179 0.00000 0.00001 -0.00000 0.00001 2.21180 A15 1.95289 0.00001 0.00002 -0.00000 0.00002 1.95291 A16 1.91095 -0.00000 -0.00001 0.00001 -0.00001 1.91094 A17 1.85398 -0.00000 0.00001 0.00001 0.00002 1.85400 A18 1.92481 -0.00000 -0.00002 -0.00002 -0.00004 1.92478 A19 1.91806 -0.00000 -0.00000 0.00000 0.00000 1.91806 A20 1.90135 0.00000 0.00001 -0.00000 0.00000 1.90135 A21 1.91806 0.00000 0.00001 -0.00001 -0.00000 1.91806 A22 1.92542 0.00000 -0.00000 0.00000 0.00000 1.92543 A23 1.86602 -0.00000 -0.00001 0.00001 0.00000 1.86602 A24 1.91940 -0.00000 0.00000 0.00002 0.00002 1.91942 A25 1.90637 0.00000 0.00000 0.00001 0.00001 1.90638 A26 1.92784 -0.00000 -0.00001 -0.00002 -0.00004 1.92780 A27 1.93838 0.00000 0.00000 -0.00000 -0.00000 1.93838 A28 1.92829 -0.00000 -0.00000 -0.00001 -0.00002 1.92828 A29 1.88523 0.00000 0.00000 0.00001 0.00002 1.88525 A30 1.91049 0.00000 0.00001 0.00000 0.00001 1.91050 A31 1.90815 -0.00000 0.00000 0.00000 0.00000 1.90815 A32 1.89249 -0.00000 -0.00001 -0.00000 -0.00002 1.89248 A33 1.91400 -0.00000 -0.00002 0.00000 -0.00001 1.91399 A34 1.93144 0.00000 0.00001 0.00000 0.00001 1.93145 A35 1.93000 -0.00000 -0.00000 -0.00001 -0.00001 1.92999 A36 1.90150 0.00000 -0.00000 0.00000 0.00000 1.90150 A37 1.89357 0.00000 0.00001 -0.00000 0.00001 1.89358 A38 1.89262 0.00000 0.00000 0.00000 0.00001 1.89263 A39 1.98376 0.00000 0.00000 -0.00000 -0.00000 1.98376 A40 2.13781 -0.00000 -0.00001 0.00001 -0.00001 2.13780 A41 2.16148 -0.00000 0.00001 -0.00000 0.00001 2.16148 A42 1.92863 -0.00000 -0.00001 0.00000 -0.00001 1.92862 A43 2.11513 0.00000 0.00001 0.00000 0.00001 2.11514 A44 2.23918 0.00000 0.00000 -0.00000 -0.00000 2.23918 A45 1.98986 0.00000 0.00001 0.00000 0.00002 1.98988 A46 2.08302 -0.00000 0.00000 0.00000 0.00000 2.08302 A47 2.21024 -0.00000 -0.00001 -0.00000 -0.00002 2.21023 A48 2.11537 0.00000 0.00000 -0.00000 0.00000 2.11537 A49 2.09194 -0.00000 -0.00001 -0.00000 -0.00001 2.09193 A50 2.07587 0.00000 0.00001 0.00001 0.00001 2.07589 A51 2.10805 -0.00000 -0.00001 -0.00000 -0.00001 2.10804 A52 2.09623 0.00000 -0.00001 -0.00000 -0.00001 2.09622 A53 2.07872 0.00000 0.00001 0.00001 0.00002 2.07874 A54 2.09142 0.00000 0.00000 -0.00000 0.00000 2.09142 A55 2.10214 -0.00000 -0.00001 -0.00001 -0.00002 2.10212 A56 2.08959 0.00000 0.00001 0.00001 0.00001 2.08960 A57 2.09401 0.00000 0.00000 0.00001 0.00001 2.09402 A58 2.09751 -0.00000 -0.00001 -0.00001 -0.00001 2.09750 A59 2.09165 0.00000 0.00000 -0.00000 0.00000 2.09166 A60 2.09290 -0.00000 0.00000 -0.00000 0.00000 2.09290 A61 2.08972 0.00000 0.00001 0.00000 0.00001 2.08973 A62 2.10056 -0.00000 -0.00001 -0.00000 -0.00001 2.10055 A63 2.10641 -0.00000 -0.00001 -0.00000 -0.00001 2.10640 A64 2.08100 -0.00000 -0.00000 0.00000 -0.00000 2.08100 A65 2.09577 0.00000 0.00001 -0.00000 0.00001 2.09578 A66 2.10508 -0.00000 -0.00000 0.00000 0.00000 2.10509 A67 2.13235 -0.00000 -0.00001 -0.00000 -0.00001 2.13234 A68 2.04529 0.00000 0.00001 -0.00000 0.00001 2.04530 A69 2.09119 -0.00000 -0.00001 0.00000 -0.00000 2.09118 A70 2.09000 0.00000 0.00001 0.00000 0.00001 2.09001 A71 2.10194 0.00000 -0.00000 -0.00000 -0.00000 2.10194 A72 2.07174 -0.00000 -0.00000 0.00000 -0.00000 2.07174 A73 2.07411 -0.00000 -0.00000 0.00000 0.00000 2.07411 A74 2.13734 0.00000 0.00000 -0.00001 -0.00000 2.13734 A75 2.06441 -0.00000 -0.00000 0.00000 0.00000 2.06441 A76 2.09257 -0.00000 -0.00000 -0.00000 -0.00000 2.09256 A77 2.12621 0.00000 0.00000 0.00000 0.00000 2.12621 A78 2.07805 -0.00000 0.00000 -0.00000 0.00000 2.07805 A79 2.12719 -0.00000 -0.00000 0.00000 0.00000 2.12719 A80 2.07795 0.00000 0.00000 -0.00000 -0.00000 2.07795 A81 2.07979 0.00000 0.00000 0.00000 0.00001 2.07980 A82 2.05327 0.00000 -0.00000 -0.00000 -0.00000 2.05326 A83 2.15010 -0.00000 -0.00000 0.00000 -0.00000 2.15009 A84 3.13958 -0.00001 -0.00007 -0.00005 -0.00012 3.13946 A85 3.14453 -0.00000 -0.00000 0.00001 0.00001 3.14454 D1 -0.00089 0.00000 0.00001 -0.00001 0.00000 -0.00089 D2 3.12333 0.00000 0.00000 0.00001 0.00001 3.12333 D3 0.00786 -0.00000 -0.00001 0.00000 -0.00001 0.00786 D4 -3.11155 -0.00000 -0.00003 0.00001 -0.00002 -3.11157 D5 1.15829 0.00000 -0.00002 0.00002 -0.00000 1.15828 D6 -0.96099 0.00000 -0.00003 0.00001 -0.00003 -0.96102 D7 -3.05787 0.00000 -0.00002 0.00003 0.00001 -3.05786 D8 0.00898 -0.00000 -0.00001 0.00000 -0.00001 0.00897 D9 3.07333 -0.00000 0.00001 -0.00002 -0.00001 3.07332 D10 -0.01111 -0.00000 -0.00000 -0.00001 -0.00001 -0.01112 D11 3.13152 0.00000 0.00003 -0.00001 0.00002 3.13154 D12 -3.06597 -0.00000 -0.00003 0.00001 -0.00001 -3.06598 D13 0.07666 0.00000 0.00000 0.00002 0.00002 0.07668 D14 -1.59052 -0.00000 0.00002 0.00003 0.00004 -1.59048 D15 2.55317 -0.00000 0.00004 0.00004 0.00008 2.55325 D16 0.50263 -0.00000 0.00003 0.00004 0.00007 0.50270 D17 1.45620 0.00000 0.00005 0.00000 0.00005 1.45625 D18 -0.68329 0.00000 0.00007 0.00002 0.00008 -0.68321 D19 -2.73383 0.00000 0.00006 0.00001 0.00007 -2.73376 D20 -0.00432 0.00000 0.00002 0.00001 0.00003 -0.00429 D21 3.13073 -0.00000 0.00000 -0.00004 -0.00004 3.13070 D22 -0.00205 -0.00000 -0.00002 -0.00001 -0.00004 -0.00209 D23 -3.13699 -0.00000 -0.00000 0.00003 0.00003 -3.13696 D24 0.00779 0.00000 0.00001 0.00001 0.00003 0.00782 D25 -3.13489 -0.00000 -0.00002 0.00001 -0.00001 -3.13490 D26 -0.00634 -0.00000 -0.00001 0.00002 0.00000 -0.00634 D27 -3.13029 -0.00000 -0.00000 0.00000 -0.00000 -3.13029 D28 0.01276 0.00000 0.00001 -0.00002 -0.00001 0.01276 D29 -3.13992 0.00000 0.00003 -0.00001 0.00002 -3.13990 D30 0.88831 -0.00000 -0.00001 0.00004 0.00003 0.88834 D31 3.01119 0.00000 -0.00000 0.00005 0.00004 3.01123 D32 -1.15366 -0.00000 -0.00001 0.00003 0.00002 -1.15364 D33 3.01988 0.00000 -0.00003 0.00003 0.00001 3.01989 D34 -1.14043 0.00000 -0.00002 0.00004 0.00002 -1.14040 D35 0.97792 -0.00000 -0.00003 0.00003 -0.00000 0.97791 D36 -1.16689 -0.00000 -0.00003 0.00002 -0.00001 -1.16690 D37 0.95599 -0.00000 -0.00002 0.00003 0.00000 0.95599 D38 3.07433 -0.00000 -0.00003 0.00001 -0.00002 3.07431 D39 -1.01743 0.00000 -0.00000 -0.00001 -0.00001 -1.01744 D40 1.10608 0.00000 0.00001 -0.00002 -0.00001 1.10607 D41 -3.10976 0.00000 -0.00001 -0.00002 -0.00003 -3.10978 D42 -3.13591 0.00000 -0.00001 -0.00001 -0.00002 -3.13593 D43 -1.01240 0.00000 -0.00000 -0.00002 -0.00002 -1.01242 D44 1.05495 -0.00000 -0.00002 -0.00002 -0.00004 1.05491 D45 1.04183 -0.00000 -0.00002 -0.00001 -0.00003 1.04180 D46 -3.11785 0.00000 -0.00001 -0.00002 -0.00003 -3.11788 D47 -1.05050 -0.00000 -0.00002 -0.00002 -0.00004 -1.05054 D48 -0.03143 -0.00000 -0.00003 0.00001 -0.00002 -0.03145 D49 -3.13953 -0.00000 -0.00002 -0.00004 -0.00005 -3.13958 D50 2.04320 0.00000 -0.00002 0.00000 -0.00002 2.04319 D51 -1.06489 0.00000 -0.00001 -0.00004 -0.00005 -1.06494 D52 -2.12676 -0.00000 -0.00002 0.00001 -0.00001 -2.12677 D53 1.04833 0.00000 -0.00001 -0.00003 -0.00004 1.04829 D54 0.99094 -0.00000 -0.00003 -0.00001 -0.00005 0.99089 D55 3.08914 -0.00000 -0.00004 -0.00001 -0.00005 3.08909 D56 -1.09653 -0.00000 -0.00003 -0.00001 -0.00004 -1.09657 D57 -1.14294 0.00000 -0.00004 0.00000 -0.00003 -1.14297 D58 0.95526 0.00000 -0.00004 0.00001 -0.00003 0.95523 D59 3.05278 0.00000 -0.00003 0.00001 -0.00003 3.05275 D60 3.06956 0.00000 -0.00003 0.00000 -0.00002 3.06954 D61 -1.11542 0.00000 -0.00003 0.00001 -0.00002 -1.11544 D62 0.98210 0.00000 -0.00003 0.00001 -0.00002 0.98208 D63 2.39211 -0.00000 0.00010 -0.00003 0.00007 2.39218 D64 -0.76864 0.00000 0.00009 -0.00002 0.00007 -0.76857 D65 -1.75118 0.00000 0.00010 -0.00004 0.00006 -1.75112 D66 1.37126 0.00000 0.00009 -0.00003 0.00007 1.37132 D67 0.32919 0.00000 0.00010 -0.00004 0.00006 0.32926 D68 -2.83155 0.00000 0.00009 -0.00002 0.00007 -2.83149 D69 -0.01316 0.00000 -0.00000 0.00001 0.00001 -0.01315 D70 3.14048 -0.00000 -0.00002 0.00000 -0.00002 3.14046 D71 3.10426 0.00000 0.00002 0.00000 0.00002 3.10428 D72 -0.02529 -0.00000 0.00000 -0.00001 -0.00001 -0.02530 D73 2.85386 -0.00000 -0.00016 -0.00002 -0.00017 2.85369 D74 -0.28867 -0.00000 -0.00018 -0.00001 -0.00019 -0.28886 D75 -0.30036 0.00000 -0.00013 -0.00001 -0.00014 -0.30050 D76 2.84030 -0.00000 -0.00016 -0.00000 -0.00016 2.84014 D77 3.12817 -0.00000 -0.00005 0.00001 -0.00004 3.12812 D78 -0.03427 -0.00000 -0.00005 0.00002 -0.00003 -0.03430 D79 -0.01250 -0.00000 -0.00003 0.00000 -0.00002 -0.01252 D80 3.10825 -0.00000 -0.00003 0.00002 -0.00001 3.10824 D81 -3.13133 0.00000 0.00004 -0.00001 0.00003 -3.13130 D82 0.00509 0.00000 0.00005 -0.00002 0.00003 0.00512 D83 0.00935 0.00000 0.00001 -0.00000 0.00001 0.00935 D84 -3.13742 0.00000 0.00003 -0.00002 0.00001 -3.13741 D85 0.00664 0.00000 0.00002 0.00000 0.00002 0.00666 D86 3.13840 0.00000 0.00005 0.00001 0.00006 3.13846 D87 -3.11432 0.00000 0.00002 -0.00001 0.00001 -3.11431 D88 0.01744 0.00000 0.00005 -0.00000 0.00004 0.01749 D89 3.14106 0.00000 0.00005 0.00001 0.00006 3.14112 D90 0.00250 0.00000 0.00001 -0.00001 -0.00000 0.00250 D91 0.00923 0.00000 0.00002 0.00000 0.00002 0.00925 D92 -3.12933 -0.00000 -0.00002 -0.00001 -0.00004 -3.12937 D93 3.13903 -0.00000 -0.00006 -0.00001 -0.00008 3.13895 D94 -0.00100 -0.00000 -0.00005 -0.00000 -0.00005 -0.00105 D95 -0.00560 -0.00000 -0.00002 0.00001 -0.00002 -0.00562 D96 3.13756 0.00000 -0.00001 0.00001 0.00000 3.13756 D97 -0.00040 0.00000 0.00001 0.00000 0.00001 -0.00038 D98 -3.13677 -0.00000 -0.00001 0.00001 0.00001 -3.13676 D99 3.13962 -0.00000 -0.00000 -0.00001 -0.00001 3.13961 D100 0.00325 -0.00000 -0.00002 0.00001 -0.00001 0.00323 D101 -3.11104 0.00000 0.00000 -0.00002 -0.00002 -3.11106 D102 0.01924 0.00000 0.00000 -0.00004 -0.00004 0.01920 D103 -0.00132 -0.00000 -0.00001 0.00002 0.00001 -0.00130 D104 3.12896 -0.00000 -0.00001 0.00000 -0.00000 3.12896 D105 -0.02425 0.00000 0.00001 0.00005 0.00006 -0.02419 D106 3.10847 0.00000 0.00001 0.00005 0.00006 3.10853 D107 -3.13344 0.00000 0.00002 0.00001 0.00003 -3.13341 D108 -0.00072 0.00000 0.00001 0.00001 0.00002 -0.00069 D109 -3.14082 0.00000 0.00003 -0.00002 0.00001 -3.14081 D110 0.00246 -0.00000 0.00000 -0.00003 -0.00003 0.00243 D111 0.01217 0.00000 0.00003 -0.00000 0.00002 0.01219 D112 -3.12774 -0.00000 0.00000 -0.00001 -0.00001 -3.12775 D113 -3.14138 -0.00000 -0.00003 -0.00000 -0.00003 -3.14141 D114 -0.00179 0.00000 0.00002 0.00002 0.00003 -0.00175 D115 -0.00148 -0.00000 -0.00000 0.00001 0.00001 -0.00148 D116 3.13811 0.00000 0.00004 0.00003 0.00007 3.13818 D117 -0.00056 0.00000 0.00001 0.00002 0.00003 -0.00053 D118 3.14118 0.00000 0.00004 0.00001 0.00005 3.14123 D119 -3.14011 -0.00000 -0.00004 0.00000 -0.00004 -3.14015 D120 0.00163 -0.00000 -0.00001 -0.00001 -0.00002 0.00161 D121 3.13452 -0.00000 -0.00002 -0.00003 -0.00005 3.13447 D122 0.00167 -0.00000 -0.00002 -0.00003 -0.00004 0.00163 D123 -0.00722 -0.00000 -0.00005 -0.00002 -0.00007 -0.00728 D124 -3.14006 -0.00000 -0.00005 -0.00001 -0.00006 -3.14012 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000506 0.000006 NO RMS Displacement 0.000093 0.000004 NO Predicted change in Energy=-3.207479D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003732 7.876518 6.631091 2 9 0 -2.036998 10.798962 2.859974 3 9 0 2.342075 9.516933 -0.057500 4 8 0 1.068439 8.394043 4.422513 5 7 0 1.132572 11.116192 5.112512 6 7 0 2.111764 10.809839 5.992364 7 7 0 2.806398 12.410042 4.556535 8 7 0 -0.505581 7.375517 6.475074 9 7 0 3.789825 4.382570 12.017855 10 6 0 3.088186 11.611750 5.619750 11 6 0 1.571678 12.064903 4.262877 12 6 0 -0.112473 10.387007 5.120477 13 6 0 -0.073866 9.166403 4.164644 14 6 0 -1.363298 8.305036 4.347155 15 6 0 -1.347217 7.085143 3.417999 16 6 0 -1.492526 7.846478 5.774501 17 6 0 -2.215680 7.206451 8.006625 18 6 0 -0.890201 7.013102 7.750679 19 6 0 3.003211 4.831792 11.298703 20 6 0 0.112384 6.461214 8.677426 21 6 0 -0.129362 6.399431 10.053029 22 6 0 0.812265 5.864650 10.914069 23 6 0 2.024217 5.386474 10.408620 24 6 0 2.280141 5.453514 9.037253 25 6 0 1.330313 5.986955 8.182929 26 6 0 0.038792 9.658100 2.727479 27 6 0 1.155015 9.346306 1.957322 28 6 0 1.257131 9.832022 0.665157 29 6 0 0.283164 10.631234 0.093039 30 6 0 -0.835669 10.950634 0.851983 31 6 0 -0.934573 10.461707 2.140536 32 1 0 4.037455 11.627669 6.135583 33 1 0 0.962305 12.462239 3.463817 34 1 0 0.964556 8.014239 5.313053 35 1 0 -2.224902 8.931497 4.106388 36 1 0 -2.763556 6.975372 8.907157 37 1 0 -1.054962 6.790345 10.460662 38 1 0 0.620316 5.822119 11.979958 39 1 0 3.222260 5.085557 8.647613 40 1 0 1.524129 6.036129 7.118617 41 1 0 1.941998 8.734628 2.376246 42 1 0 0.407180 10.991115 -0.920843 43 1 0 -1.632945 11.571996 0.462359 44 1 0 -0.927994 11.056626 4.845675 45 1 0 -0.261582 10.050403 6.145871 46 1 0 -0.449609 6.493884 3.603993 47 1 0 -2.225832 6.459197 3.588495 48 1 0 -1.344566 7.399072 2.372649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867912 0.000000 3 F 8.718134 5.415859 0.000000 4 O 4.661354 4.227163 4.790986 0.000000 5 N 5.469057 3.901376 5.545228 2.808969 0.000000 6 N 5.931327 5.198481 6.190759 3.064151 1.351594 7 N 7.655993 5.378882 5.465802 4.377980 2.187430 8 N 2.552665 5.209046 7.441058 2.779918 4.304971 9 N 9.347583 12.609073 13.201207 9.010387 10.004320 10 C 7.217079 5.877456 6.097221 3.983264 2.080214 11 C 6.639682 4.073485 5.074575 3.708631 1.347125 12 C 4.116295 2.997227 5.795971 2.419424 1.442884 13 C 4.041197 2.867281 4.877104 1.402818 2.481054 14 C 2.844470 2.980813 5.882132 2.434533 3.836371 15 C 3.700577 3.818329 5.621706 2.925349 5.026936 16 C 1.737351 4.184265 7.176825 2.947243 4.245044 17 C 1.721078 6.279019 9.546810 5.004166 5.905317 18 C 2.542828 6.290220 8.813877 4.101214 5.280803 19 C 8.193920 11.498825 12.302480 7.982165 9.014540 20 C 3.987574 7.568266 9.518817 4.770131 5.951321 21 C 4.706745 8.644940 10.865064 6.092283 6.946152 22 C 6.078927 9.865809 11.664254 6.971639 7.831945 23 C 6.763898 10.137581 11.256171 6.767012 7.853245 24 C 6.291254 9.239604 9.961413 5.604530 6.984728 25 C 4.976203 7.926414 9.021590 4.472513 5.981274 26 C 5.260149 2.372345 3.616787 2.351841 3.001795 27 C 6.426473 3.621316 2.344725 2.644138 3.617765 28 C 7.587577 4.074737 1.341125 4.027545 4.630721 29 C 7.819096 3.614860 2.345942 4.936196 5.113882 30 C 6.895561 2.344829 3.602876 4.786488 4.696115 31 C 5.579400 1.358923 4.057140 3.673516 3.678870 32 H 7.993433 6.950924 6.758979 4.712324 3.121959 33 H 6.840315 3.482375 4.793565 4.180979 2.135188 34 H 4.183718 4.773008 5.744431 0.973706 3.112967 35 H 2.844939 2.253060 6.207897 3.351849 4.130110 36 H 2.459721 7.191394 10.625069 6.067030 6.835609 37 H 4.432053 8.648923 11.384458 6.598479 7.218100 38 H 6.779724 10.724010 12.708914 7.995660 8.686278 39 H 7.114689 9.685016 9.807691 5.782429 7.296046 40 H 4.911847 7.314523 8.017586 3.610594 5.475839 41 H 6.580296 4.508644 2.587505 2.250847 3.716742 42 H 8.852499 4.506163 2.581161 5.977751 6.078093 43 H 7.320442 2.551353 4.504922 5.751494 5.429528 44 H 4.196365 2.288949 6.091398 3.354722 2.078626 45 H 3.532788 3.809142 6.748736 2.735406 2.036518 46 H 4.195061 4.648340 5.508072 2.566135 5.113185 47 H 3.445478 4.404539 6.596121 3.910427 5.940464 48 H 4.595118 3.503740 4.897171 3.318811 5.240233 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344890 6.324274 0.000000 9 N 8.968401 11.003578 7.624347 0.000000 10 C 1.317309 1.359080 5.620713 9.679313 0.000000 11 C 2.204088 1.315252 5.585621 11.139035 2.084765 12 C 2.426150 3.595901 3.325439 9.942587 3.463162 13 C 3.289137 4.355536 2.954951 9.974271 4.253896 14 C 4.588770 5.855022 2.475424 10.038927 5.689426 15 C 5.697830 6.848600 3.184082 10.375482 6.709000 16 C 4.671175 6.386728 1.298718 8.881518 5.931622 17 C 5.980671 8.012599 2.301884 7.754377 7.296221 18 C 5.149629 7.279722 1.380740 6.857925 6.443290 19 C 8.042945 10.145218 6.484563 1.156608 8.844523 20 C 5.487952 7.721918 2.463368 5.385425 6.688259 21 C 6.400261 8.657804 3.727740 4.825795 7.561406 22 C 7.096955 9.340073 4.870741 3.504392 8.138722 23 C 6.994560 9.175468 5.082219 2.591299 7.925868 24 C 6.163596 8.291385 4.244892 3.508569 7.089157 25 C 5.354386 7.522340 2.866248 4.830104 6.426378 26 C 4.035243 4.310252 4.421651 11.323098 4.634737 27 C 4.397597 4.343898 5.201122 11.523681 4.720462 28 C 5.483216 4.918255 6.549559 12.845031 5.573884 29 C 6.178811 5.427123 7.207786 13.911999 6.274878 30 C 5.927115 5.396131 6.671549 13.755412 6.210097 31 C 4.923205 4.860856 5.338242 12.523469 5.441518 32 H 2.097056 2.149652 6.231792 9.335625 1.080486 33 H 3.231908 2.144163 6.090739 12.101549 3.144956 34 H 3.097245 4.825742 1.979789 8.131761 4.188789 35 H 5.088393 6.133260 3.314787 10.929821 6.140270 36 H 6.853313 8.915601 3.342693 7.703627 8.157570 37 H 6.793392 9.019413 4.065606 5.629759 7.990373 38 H 7.934296 10.163016 5.829617 3.481310 8.947763 39 H 6.407101 8.399877 4.884735 3.489249 7.195633 40 H 4.939845 6.988222 2.515518 5.645367 5.981675 41 H 4.172725 4.359991 4.963690 10.738506 4.484629 42 H 7.122563 6.145834 8.282830 14.917274 7.095938 43 H 6.721955 6.096914 7.418499 14.650043 6.992091 44 H 3.258209 3.982589 4.047708 10.873868 4.127597 45 H 2.496614 4.184064 2.706090 9.111444 3.733036 46 H 5.558094 6.819812 3.003917 9.655233 6.540017 47 H 6.597076 7.853216 3.482994 10.561942 7.675519 48 H 6.056557 6.863649 4.187403 11.335399 6.923843 11 12 13 14 15 11 C 0.000000 12 C 2.527286 0.000000 13 C 3.334482 1.550800 0.000000 14 C 4.770512 2.548960 1.561377 0.000000 15 C 5.833676 3.914758 2.551577 1.533534 0.000000 16 C 5.428578 2.964217 2.519213 1.504757 2.480695 17 C 7.208626 4.782183 4.815557 3.914737 4.671662 18 C 6.614099 4.348110 4.261778 3.671088 4.357312 19 C 10.191665 8.873466 8.896744 8.913689 9.279511 20 C 7.281423 5.302292 5.264783 4.932400 5.493751 21 C 8.277498 6.342801 6.506327 6.140923 6.780634 22 C 9.124593 7.407602 7.565814 7.335729 7.895824 23 C 9.087154 7.585199 7.594541 7.532239 7.944862 24 C 8.185783 6.738331 6.562714 6.588084 6.884472 25 C 7.236471 5.551640 5.312930 5.228978 5.574921 26 C 3.240353 2.506118 1.523123 2.533770 3.002990 27 C 3.588866 3.563023 2.532742 3.624561 3.675269 28 C 4.245973 4.694007 3.802765 4.770267 4.680397 29 C 4.593824 5.048891 4.341793 5.120501 5.127208 30 C 4.321008 4.365859 3.838951 4.415179 4.667776 31 C 3.654568 3.092164 2.552576 3.115157 3.633644 32 H 3.127021 4.448774 5.181254 6.588361 7.550795 33 H 1.080605 2.864657 3.525245 4.844694 5.852278 34 H 4.228398 2.612874 1.929934 2.537012 3.130295 35 H 4.925113 2.758485 2.164608 1.092146 2.157136 36 H 8.140450 5.745124 5.875923 4.952005 5.670002 37 H 8.551768 6.507061 6.800591 6.305897 7.054886 38 H 9.971499 8.272102 8.529083 8.267968 8.875447 39 H 8.406045 7.187942 6.900344 7.063025 7.226847 40 H 6.671104 5.059760 4.591096 4.600672 4.799962 41 H 3.845419 3.805524 2.729195 3.872210 3.824263 42 H 5.420335 6.093647 5.424312 6.172635 6.095907 43 H 4.995648 5.041239 4.682363 5.083048 5.380455 44 H 2.757650 1.090403 2.183182 2.830064 4.241071 45 H 3.311302 1.089482 2.177603 2.737785 4.172847 46 H 5.962883 4.191634 2.756423 2.160414 1.090817 47 H 6.804397 4.716031 3.505976 2.174086 1.092173 48 H 5.817853 4.242212 2.819465 2.172509 1.091474 16 17 18 19 20 16 C 0.000000 17 C 2.432070 0.000000 18 C 2.227687 1.363740 0.000000 19 C 7.734132 6.611627 5.701338 0.000000 20 C 3.594672 2.534805 1.472623 4.228829 0.000000 21 C 4.717835 3.031794 2.501257 3.717823 1.398050 22 C 5.971170 4.407053 3.771521 2.452546 2.418325 23 C 6.316183 5.201791 4.266662 1.434695 2.794138 24 C 5.532165 4.934308 3.760141 2.454287 2.417459 25 C 4.150515 3.753974 2.484049 3.720355 1.397426 26 C 3.861509 6.242004 5.752528 10.273603 6.754803 27 C 4.881579 7.248077 6.571889 10.538409 7.387194 28 C 6.132569 8.535291 7.922245 11.879538 8.767511 29 C 6.571678 8.977650 8.550269 12.907327 9.545152 30 C 5.856486 8.192205 7.943496 12.700834 9.071452 31 C 4.511811 6.830002 6.585480 11.448761 7.735050 32 H 6.708835 7.883506 6.941510 8.597175 6.968458 33 H 5.715829 7.639372 7.176494 11.125398 7.994773 34 H 2.505660 4.245204 3.222486 7.078989 3.802248 35 H 2.120434 4.264706 4.329263 9.791330 5.697332 36 H 3.491114 1.079131 2.201891 6.600760 2.930557 37 H 4.823586 2.746400 2.724110 4.583340 2.156607 38 H 6.860745 5.074114 4.646171 2.668903 3.401934 39 H 6.173059 5.871988 4.629498 2.672201 3.400684 40 H 3.766195 4.018008 2.680106 4.594696 2.145602 41 H 4.912525 7.163992 6.314232 9.796354 6.944118 42 H 7.637098 10.045037 9.628244 13.928172 10.617612 43 H 6.489842 8.735761 8.628719 13.577579 9.831256 44 H 3.389169 5.145249 4.979012 9.790021 6.073098 45 H 2.551553 3.920327 3.492243 8.027730 4.408049 46 H 2.761937 4.796866 4.202227 8.596109 5.104569 47 H 2.690894 4.480888 4.406188 9.457201 5.600400 48 H 3.434336 5.704176 5.410973 10.255172 6.538539 21 22 23 24 25 21 C 0.000000 22 C 1.383489 0.000000 23 C 2.406331 1.397483 0.000000 24 C 2.780696 2.417878 1.396653 0.000000 25 C 2.407916 2.782527 2.407443 1.384414 0.000000 26 C 8.019407 9.055870 9.010473 7.906671 6.701289 27 C 8.710578 9.615754 9.373378 8.157521 7.076309 28 C 10.091442 10.999007 10.737150 9.503151 8.444335 29 C 10.829577 11.836172 11.702563 10.525952 9.386808 30 C 10.289391 11.394231 11.422265 10.340466 9.114404 31 C 8.930734 10.057796 10.142665 9.109396 7.852620 32 H 7.748756 8.151574 7.827163 7.044716 6.583152 33 H 9.020371 9.952736 9.971179 9.051083 8.020895 34 H 5.125586 6.001275 5.830337 4.707201 3.532683 35 H 6.794497 8.060674 8.386914 7.530286 6.158577 36 H 2.929797 4.248282 5.263247 5.269902 4.273317 37 H 1.084303 2.132845 3.384510 3.864728 3.394560 38 H 2.146709 1.083869 2.151704 3.398588 3.866354 39 H 3.864561 3.398806 2.151047 1.083881 2.146605 40 H 3.387742 3.865439 3.390613 2.142932 1.082933 41 H 8.287140 9.077858 8.702639 7.432971 6.453018 42 H 11.907868 12.903871 12.742980 11.547151 10.429404 43 H 10.999870 12.156936 12.270437 11.237298 9.979017 44 H 7.031630 8.173771 8.474228 7.697813 6.476016 45 H 5.349108 6.435012 6.719236 5.995984 4.816154 46 H 6.457674 7.444829 7.324556 6.168810 4.938801 47 H 6.796246 7.952834 8.107266 7.141719 5.829066 48 H 7.839914 8.942161 8.942935 7.832027 6.550451 26 27 28 29 30 26 C 0.000000 27 C 1.391514 0.000000 28 C 2.401619 1.384211 0.000000 29 C 2.819039 2.426255 1.383717 0.000000 30 C 2.439838 2.785402 2.380338 1.389172 0.000000 31 C 1.392022 2.375724 2.716030 2.388277 1.381738 32 H 5.611032 5.565154 6.393756 7.183309 7.219567 33 H 3.042740 3.466368 3.851943 3.895633 3.512740 34 H 3.200705 3.615468 4.999288 5.878903 5.635989 35 H 2.748391 4.026709 4.977708 5.028565 4.074068 36 H 7.296479 8.323264 9.605048 10.016811 9.187235 37 H 8.320002 9.150067 10.514252 11.136903 10.472956 38 H 10.033010 10.637623 12.021214 12.827318 12.339100 39 H 8.129613 8.196796 9.492643 10.610068 10.565877 40 H 5.882771 6.142677 7.491812 8.486090 8.306124 41 H 2.144379 1.081198 2.145027 3.400276 3.866457 42 H 3.901653 3.398307 2.140400 1.082983 2.165462 43 H 3.404184 3.867988 3.379523 2.166311 1.083304 44 H 2.716119 3.950532 4.873516 4.922947 3.996165 45 H 3.453916 4.477325 5.691434 6.104989 5.400486 46 H 3.319499 3.663694 4.763705 5.475529 5.252163 47 H 4.012836 4.735636 5.661527 5.993260 5.440042 48 H 2.672600 3.195640 3.950140 4.277031 3.896792 31 32 33 34 35 31 C 0.000000 32 H 6.483898 0.000000 33 H 3.057998 4.158292 0.000000 34 H 4.434147 4.814160 4.817093 0.000000 35 H 2.805542 7.113655 4.799721 3.531296 0.000000 36 H 7.828593 8.693632 8.580076 5.281634 5.211905 37 H 9.094938 8.248559 9.230146 5.663413 6.806621 38 H 10.988980 8.918406 10.804296 7.026486 8.930655 39 H 9.408735 7.055073 9.294868 4.979326 8.067561 40 H 7.100159 6.208742 7.414048 2.736074 5.613547 41 H 3.363484 5.185870 4.004710 3.177922 4.516105 42 H 3.384171 7.960983 4.658070 6.930651 6.036799 43 H 2.129963 8.021347 4.066523 6.552395 4.538898 44 H 2.769792 5.161941 2.731027 3.613352 2.597054 45 H 4.082255 4.579257 3.808973 2.518524 3.044021 46 H 4.256820 7.273131 6.134690 2.689280 3.057127 47 H 4.447924 8.510554 6.798256 3.945990 2.525962 48 H 3.098661 7.810688 5.669917 3.788991 2.475716 36 37 38 39 40 36 H 0.000000 37 H 2.316659 0.000000 38 H 4.714095 2.460138 0.000000 39 H 6.282416 4.948543 4.291521 0.000000 40 H 4.739757 4.288335 4.949274 2.474886 0.000000 41 H 8.239540 8.838540 10.122294 7.367824 5.472348 42 H 11.080133 12.219779 13.899447 11.591188 9.509594 43 H 9.681005 11.097942 13.068793 11.517173 9.215135 44 H 6.043307 7.053039 8.983058 8.205669 6.031962 45 H 4.831189 5.465789 7.258973 6.560911 4.499932 46 H 5.806008 6.889721 8.470702 6.395632 4.056817 47 H 5.370638 6.979060 8.883866 7.560639 5.167490 48 H 6.700213 8.116057 9.932167 8.098359 5.710625 41 42 43 44 45 41 H 0.000000 42 H 4.279976 0.000000 43 H 4.949125 2.532347 0.000000 44 H 4.441465 5.919435 4.469454 0.000000 45 H 4.560384 7.160352 6.041374 1.774007 0.000000 46 H 3.499725 6.436872 6.087476 4.752814 4.375537 47 H 4.900810 6.914128 6.022039 4.939761 4.826511 48 H 3.547566 5.178656 4.598441 4.434759 4.737047 46 47 48 46 H 0.000000 47 H 1.776629 0.000000 48 H 1.771023 1.771519 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338054 0.0735399 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1371425647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0960357643 Hartrees. 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-44707.chk" B after Tr= 0.000137 0.000004 -0.000036 Rot= 1.000000 -0.000001 0.000002 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.85D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000984 -0.000001226 -0.000000408 2 9 -0.000000634 -0.000000471 0.000000424 3 9 0.000001105 -0.000000346 -0.000000838 4 8 0.000002979 -0.000000303 -0.000005817 5 7 -0.000000784 -0.000001223 0.000000024 6 7 -0.000002687 -0.000004016 0.000003755 7 7 0.000000028 -0.000005077 0.000004426 8 7 -0.000007777 -0.000000532 -0.000000090 9 7 0.000000397 0.000000563 -0.000001755 10 6 -0.000000019 0.000011700 -0.000006889 11 6 0.000008761 0.000002362 0.000003884 12 6 -0.000002830 -0.000006199 0.000004619 13 6 -0.000000204 0.000002357 0.000000282 14 6 0.000000676 0.000002372 0.000003271 15 6 -0.000001941 0.000001731 -0.000006020 16 6 0.000004568 -0.000003001 0.000010827 17 6 -0.000002695 0.000000086 -0.000001678 18 6 0.000002194 0.000002413 -0.000006157 19 6 0.000003557 -0.000003577 0.000009292 20 6 -0.000003125 0.000002910 -0.000004660 21 6 0.000000424 -0.000002530 0.000008662 22 6 -0.000004821 0.000002158 -0.000000106 23 6 -0.000003513 0.000002237 -0.000005576 24 6 0.000000672 -0.000000125 -0.000001999 25 6 0.000004709 -0.000002497 -0.000002881 26 6 0.000000902 -0.000001431 -0.000002919 27 6 0.000000193 0.000003577 -0.000001499 28 6 -0.000003217 0.000000498 0.000004499 29 6 -0.000000217 -0.000001303 -0.000000458 30 6 0.000002114 0.000000907 0.000000466 31 6 0.000000909 0.000000557 0.000000140 32 1 -0.000005358 -0.000001880 -0.000002395 33 1 -0.000001875 0.000001028 -0.000001467 34 1 -0.000001048 -0.000001163 0.000002020 35 1 0.000001765 0.000000037 -0.000000481 36 1 -0.000000850 -0.000000226 -0.000000051 37 1 0.000002213 -0.000000642 -0.000000047 38 1 0.000000655 -0.000000329 -0.000000864 39 1 -0.000000806 0.000000708 0.000000659 40 1 0.000000077 0.000000755 0.000000768 41 1 0.000001337 -0.000001073 0.000001156 42 1 0.000000320 0.000000721 -0.000000031 43 1 0.000000607 0.000000004 -0.000000455 44 1 -0.000001766 0.000003635 -0.000000433 45 1 0.000001278 0.000001218 -0.000005381 46 1 0.000003706 -0.000002461 0.000000845 47 1 -0.000000890 -0.000001365 -0.000000185 48 1 -0.000000075 -0.000001538 0.000001522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011700 RMS 0.000003098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008673 RMS 0.000001803 Search for a local minimum. Step number 190 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 DE= -1.49D-09 DEPred=-3.21D-09 R= 4.64D-01 Trust test= 4.64D-01 RLast= 5.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00034 0.00137 0.00230 0.00249 0.00311 Eigenvalues --- 0.00407 0.00427 0.00757 0.00916 0.01038 Eigenvalues --- 0.01356 0.01549 0.01609 0.01662 0.01690 Eigenvalues --- 0.01763 0.01879 0.01882 0.02013 0.02118 Eigenvalues --- 0.02143 0.02161 0.02180 0.02202 0.02209 Eigenvalues --- 0.02236 0.02311 0.02461 0.02547 0.02673 Eigenvalues --- 0.03127 0.03257 0.03299 0.03420 0.03890 Eigenvalues --- 0.04383 0.04720 0.04809 0.04844 0.05304 Eigenvalues --- 0.05480 0.05596 0.05781 0.05957 0.06659 Eigenvalues --- 0.07405 0.07824 0.08436 0.08613 0.09962 Eigenvalues --- 0.11743 0.11762 0.12750 0.13795 0.14363 Eigenvalues --- 0.14587 0.14806 0.14992 0.15225 0.15412 Eigenvalues --- 0.15678 0.15792 0.15881 0.15974 0.16692 Eigenvalues --- 0.16902 0.18091 0.18163 0.18953 0.19930 Eigenvalues --- 0.20765 0.20876 0.21600 0.21723 0.22031 Eigenvalues --- 0.22337 0.22561 0.22645 0.22977 0.23090 Eigenvalues --- 0.23691 0.24147 0.24729 0.25435 0.25867 Eigenvalues --- 0.26636 0.27402 0.28465 0.28668 0.29870 Eigenvalues --- 0.30624 0.31272 0.32573 0.32977 0.33708 Eigenvalues --- 0.33892 0.34135 0.34450 0.35029 0.35111 Eigenvalues --- 0.35357 0.35528 0.35660 0.35750 0.35845 Eigenvalues --- 0.36088 0.36272 0.36451 0.36869 0.37037 Eigenvalues --- 0.37244 0.38131 0.38524 0.40007 0.40562 Eigenvalues --- 0.40899 0.41590 0.41806 0.42974 0.43850 Eigenvalues --- 0.44109 0.44919 0.46105 0.46643 0.47118 Eigenvalues --- 0.47643 0.48167 0.48877 0.49968 0.51288 Eigenvalues --- 0.51635 0.53055 0.53319 0.54499 0.56297 Eigenvalues --- 0.60903 0.63266 1.25532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 RFO step: Lambda=-2.41537315D-09. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=T Rises=F RFO-DIIS coefs: 0.60242 0.39758 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 -0.00001 -0.00000 -0.00001 3.28310 R2 3.25237 -0.00000 -0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 0.00000 0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 -0.00000 0.00001 0.00001 2.53436 R5 2.65094 0.00000 0.00001 0.00001 0.00002 2.65096 R6 1.84004 0.00000 0.00001 0.00000 0.00001 1.84005 R7 2.55414 -0.00000 -0.00001 -0.00000 -0.00001 2.55413 R8 2.54570 0.00000 -0.00000 0.00001 0.00001 2.54571 R9 2.72665 0.00000 -0.00001 0.00002 0.00001 2.72666 R10 2.48935 0.00000 0.00001 0.00000 0.00001 2.48936 R11 2.56829 -0.00001 -0.00001 -0.00002 -0.00003 2.56826 R12 2.48547 -0.00000 -0.00001 0.00000 -0.00000 2.48546 R13 2.45422 -0.00001 -0.00000 -0.00001 -0.00001 2.45421 R14 2.60922 -0.00000 -0.00000 -0.00002 -0.00002 2.60920 R15 2.18567 -0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04182 -0.00001 -0.00000 -0.00001 -0.00002 2.04181 R17 2.04205 0.00000 -0.00000 0.00001 0.00001 2.04206 R18 2.93059 -0.00000 0.00000 -0.00000 0.00000 2.93059 R19 2.06056 0.00000 0.00000 0.00001 0.00001 2.06057 R20 2.05882 -0.00001 -0.00001 -0.00001 -0.00002 2.05880 R21 2.95057 0.00000 -0.00001 0.00001 0.00000 2.95058 R22 2.87828 0.00000 0.00000 -0.00000 -0.00000 2.87828 R23 2.89796 0.00000 0.00001 0.00001 0.00001 2.89797 R24 2.84358 0.00001 0.00001 -0.00000 0.00001 2.84359 R25 2.06386 -0.00000 -0.00000 -0.00000 -0.00000 2.06385 R26 2.06135 0.00000 0.00001 0.00001 0.00001 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06259 -0.00000 -0.00000 -0.00001 -0.00001 2.06258 R29 2.57710 0.00000 0.00000 0.00001 0.00001 2.57711 R30 2.03926 0.00000 -0.00000 0.00000 0.00000 2.03927 R31 2.78285 0.00000 0.00000 -0.00000 -0.00000 2.78285 R32 2.71118 0.00001 0.00002 0.00000 0.00002 2.71120 R33 2.64193 0.00001 0.00000 0.00001 0.00002 2.64195 R34 2.64075 0.00001 0.00000 0.00001 0.00001 2.64076 R35 2.61442 -0.00000 -0.00000 -0.00001 -0.00001 2.61441 R36 2.04904 -0.00000 -0.00000 -0.00000 -0.00001 2.04903 R37 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R38 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 0.00000 0.00000 -0.00001 -0.00000 2.63929 R40 2.61616 0.00000 -0.00000 0.00000 -0.00000 2.61616 R41 2.04824 -0.00000 0.00000 -0.00001 -0.00001 2.04823 R42 2.04645 -0.00000 -0.00000 0.00000 -0.00000 2.04645 R43 2.62958 -0.00000 0.00001 -0.00001 -0.00001 2.62957 R44 2.63054 -0.00000 -0.00000 0.00000 -0.00000 2.63054 R45 2.61578 -0.00000 -0.00000 -0.00001 -0.00001 2.61577 R46 2.04317 0.00000 0.00001 -0.00000 0.00000 2.04317 R47 2.61485 -0.00000 0.00000 -0.00000 0.00000 2.61485 R48 2.62515 -0.00000 -0.00000 0.00000 0.00000 2.62516 R49 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R50 2.61111 0.00000 0.00001 -0.00001 -0.00000 2.61110 R51 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55984 -0.00000 0.00000 -0.00000 -0.00000 1.55983 A2 1.87130 -0.00000 0.00000 -0.00001 -0.00001 1.87129 A3 1.91139 -0.00000 -0.00001 0.00001 0.00000 1.91139 A4 2.10249 -0.00000 -0.00000 -0.00002 -0.00003 2.10247 A5 2.26614 0.00000 0.00001 0.00002 0.00003 2.26617 A6 1.78737 -0.00000 0.00000 -0.00001 -0.00001 1.78736 A7 1.78767 -0.00000 -0.00000 0.00001 0.00000 1.78767 A8 1.96260 0.00000 0.00000 -0.00001 -0.00000 1.96259 A9 2.00994 0.00000 -0.00000 0.00001 0.00001 2.00995 A10 2.12367 -0.00000 -0.00000 -0.00002 -0.00002 2.12365 A11 2.14955 -0.00000 0.00000 0.00001 0.00002 2.14957 A12 1.92835 0.00000 0.00001 -0.00001 -0.00001 1.92835 A13 2.14303 -0.00000 -0.00000 0.00000 0.00000 2.14303 A14 2.21180 -0.00000 -0.00000 0.00001 0.00001 2.21181 A15 1.95291 0.00000 -0.00001 0.00001 0.00001 1.95291 A16 1.91094 -0.00000 0.00000 0.00000 0.00001 1.91095 A17 1.85400 -0.00000 -0.00001 -0.00003 -0.00004 1.85396 A18 1.92478 0.00000 0.00001 0.00002 0.00003 1.92481 A19 1.91806 -0.00000 -0.00000 -0.00002 -0.00002 1.91803 A20 1.90135 0.00000 -0.00000 0.00001 0.00001 1.90136 A21 1.91806 0.00000 0.00000 -0.00000 -0.00000 1.91805 A22 1.92543 -0.00000 -0.00000 0.00000 0.00000 1.92543 A23 1.86602 -0.00000 -0.00000 -0.00001 -0.00001 1.86602 A24 1.91942 -0.00000 -0.00001 -0.00000 -0.00001 1.91941 A25 1.90638 -0.00000 -0.00000 0.00001 0.00000 1.90638 A26 1.92780 0.00000 0.00001 0.00001 0.00002 1.92782 A27 1.93838 0.00000 0.00000 0.00000 0.00000 1.93838 A28 1.92828 0.00000 0.00001 0.00000 0.00001 1.92828 A29 1.88525 -0.00000 -0.00001 -0.00003 -0.00003 1.88521 A30 1.91050 -0.00000 -0.00000 0.00000 -0.00000 1.91050 A31 1.90815 0.00000 -0.00000 0.00002 0.00001 1.90817 A32 1.89248 -0.00000 0.00001 0.00001 0.00001 1.89249 A33 1.91399 -0.00000 0.00001 -0.00001 -0.00001 1.91398 A34 1.93145 0.00000 -0.00000 0.00000 -0.00000 1.93145 A35 1.92999 0.00000 0.00001 0.00001 0.00001 1.93000 A36 1.90150 -0.00000 -0.00000 -0.00001 -0.00001 1.90149 A37 1.89358 -0.00000 -0.00000 0.00000 0.00000 1.89358 A38 1.89263 -0.00000 -0.00000 0.00000 0.00000 1.89263 A39 1.98376 0.00000 0.00000 0.00001 0.00001 1.98377 A40 2.13780 -0.00000 0.00000 0.00000 0.00000 2.13781 A41 2.16148 0.00000 -0.00000 -0.00001 -0.00002 2.16147 A42 1.92862 -0.00000 0.00000 -0.00001 -0.00001 1.92861 A43 2.11514 0.00000 -0.00000 0.00001 0.00000 2.11514 A44 2.23918 0.00000 0.00000 0.00000 0.00000 2.23918 A45 1.98988 -0.00000 -0.00001 0.00001 0.00000 1.98988 A46 2.08302 -0.00000 -0.00000 -0.00001 -0.00001 2.08302 A47 2.21023 0.00000 0.00001 -0.00000 0.00001 2.21023 A48 2.11537 0.00000 -0.00000 0.00001 0.00001 2.11537 A49 2.09193 -0.00000 0.00001 -0.00001 -0.00000 2.09193 A50 2.07589 -0.00000 -0.00001 0.00000 -0.00001 2.07588 A51 2.10804 0.00000 0.00000 -0.00000 0.00000 2.10804 A52 2.09622 0.00000 0.00000 -0.00000 0.00000 2.09622 A53 2.07874 -0.00000 -0.00001 0.00001 -0.00000 2.07874 A54 2.09142 0.00000 -0.00000 0.00000 0.00000 2.09142 A55 2.10212 0.00000 0.00001 0.00000 0.00001 2.10213 A56 2.08960 -0.00000 -0.00001 -0.00000 -0.00001 2.08959 A57 2.09402 -0.00000 -0.00000 0.00000 0.00000 2.09402 A58 2.09750 0.00000 0.00001 -0.00001 -0.00000 2.09750 A59 2.09166 0.00000 -0.00000 0.00001 0.00000 2.09166 A60 2.09290 0.00000 -0.00000 -0.00000 -0.00000 2.09290 A61 2.08973 -0.00000 -0.00000 0.00000 -0.00000 2.08973 A62 2.10055 -0.00000 0.00000 -0.00000 0.00000 2.10055 A63 2.10640 -0.00000 0.00000 -0.00000 0.00000 2.10640 A64 2.08100 0.00000 0.00000 -0.00000 -0.00000 2.08100 A65 2.09578 0.00000 -0.00000 0.00001 0.00000 2.09578 A66 2.10509 -0.00000 -0.00000 -0.00000 -0.00000 2.10508 A67 2.13234 0.00000 0.00000 -0.00001 -0.00001 2.13234 A68 2.04530 0.00000 -0.00000 0.00001 0.00001 2.04531 A69 2.09118 -0.00000 0.00000 -0.00001 -0.00001 2.09118 A70 2.09001 -0.00000 -0.00000 0.00001 0.00000 2.09001 A71 2.10194 0.00000 0.00000 0.00000 0.00000 2.10194 A72 2.07174 -0.00000 0.00000 -0.00000 -0.00000 2.07174 A73 2.07411 -0.00000 -0.00000 -0.00000 -0.00001 2.07410 A74 2.13734 0.00000 0.00000 0.00000 0.00001 2.13734 A75 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 A76 2.09256 0.00000 0.00000 0.00000 0.00000 2.09257 A77 2.12621 0.00000 -0.00000 0.00000 0.00000 2.12621 A78 2.07805 -0.00000 -0.00000 0.00000 -0.00000 2.07805 A79 2.12719 -0.00000 -0.00000 -0.00001 -0.00001 2.12719 A80 2.07795 0.00000 0.00000 0.00001 0.00001 2.07795 A81 2.07980 -0.00000 -0.00000 0.00000 0.00000 2.07980 A82 2.05326 0.00000 0.00000 0.00000 0.00000 2.05327 A83 2.15009 -0.00000 0.00000 -0.00001 -0.00000 2.15009 A84 3.13946 0.00000 0.00005 0.00000 0.00005 3.13951 A85 3.14454 -0.00000 -0.00000 0.00002 0.00002 3.14456 D1 -0.00089 0.00000 -0.00000 0.00002 0.00001 -0.00088 D2 3.12333 0.00000 -0.00000 0.00001 0.00000 3.12334 D3 0.00786 -0.00000 0.00000 0.00000 0.00001 0.00786 D4 -3.11157 -0.00000 0.00001 -0.00003 -0.00002 -3.11159 D5 1.15828 -0.00000 0.00000 0.00006 0.00006 1.15834 D6 -0.96102 0.00000 0.00001 0.00007 0.00008 -0.96094 D7 -3.05786 -0.00000 -0.00000 0.00006 0.00006 -3.05780 D8 0.00897 -0.00000 0.00001 -0.00000 0.00000 0.00898 D9 3.07332 0.00000 0.00000 0.00004 0.00004 3.07337 D10 -0.01112 0.00000 0.00000 -0.00000 0.00000 -0.01112 D11 3.13154 0.00000 -0.00001 0.00001 0.00000 3.13154 D12 -3.06598 0.00000 0.00001 -0.00004 -0.00004 -3.06602 D13 0.07668 -0.00000 -0.00001 -0.00003 -0.00004 0.07664 D14 -1.59048 0.00000 -0.00002 -0.00011 -0.00013 -1.59061 D15 2.55325 -0.00000 -0.00003 -0.00015 -0.00018 2.55307 D16 0.50270 -0.00000 -0.00003 -0.00015 -0.00018 0.50252 D17 1.45625 0.00000 -0.00002 -0.00007 -0.00008 1.45616 D18 -0.68321 -0.00000 -0.00003 -0.00010 -0.00013 -0.68334 D19 -2.73376 0.00000 -0.00003 -0.00010 -0.00013 -2.73390 D20 -0.00429 -0.00000 -0.00001 0.00001 -0.00001 -0.00429 D21 3.13070 0.00000 0.00001 0.00001 0.00003 3.13072 D22 -0.00209 0.00000 0.00001 -0.00001 0.00001 -0.00208 D23 -3.13696 -0.00000 -0.00001 -0.00002 -0.00003 -3.13699 D24 0.00782 -0.00000 -0.00001 0.00001 -0.00001 0.00781 D25 -3.13490 -0.00000 0.00000 -0.00001 -0.00001 -3.13490 D26 -0.00634 -0.00000 -0.00000 -0.00003 -0.00003 -0.00637 D27 -3.13029 -0.00000 0.00000 -0.00002 -0.00002 -3.13032 D28 0.01276 0.00000 0.00000 0.00003 0.00004 0.01279 D29 -3.13990 0.00000 -0.00001 0.00004 0.00004 -3.13986 D30 0.88834 -0.00000 -0.00001 -0.00001 -0.00002 0.88832 D31 3.01123 -0.00000 -0.00002 -0.00001 -0.00003 3.01120 D32 -1.15364 0.00000 -0.00001 -0.00000 -0.00001 -1.15365 D33 3.01989 -0.00000 -0.00000 0.00002 0.00002 3.01990 D34 -1.14040 -0.00000 -0.00001 0.00002 0.00001 -1.14040 D35 0.97791 0.00000 0.00000 0.00003 0.00003 0.97794 D36 -1.16690 -0.00000 0.00000 0.00003 0.00004 -1.16686 D37 0.95599 -0.00000 -0.00000 0.00003 0.00003 0.95602 D38 3.07431 0.00000 0.00001 0.00004 0.00005 3.07436 D39 -1.01744 0.00000 0.00000 0.00003 0.00004 -1.01741 D40 1.10607 0.00000 0.00000 0.00004 0.00004 1.10611 D41 -3.10978 0.00000 0.00001 0.00003 0.00004 -3.10974 D42 -3.13593 -0.00000 0.00001 0.00004 0.00005 -3.13588 D43 -1.01242 0.00000 0.00001 0.00004 0.00005 -1.01237 D44 1.05491 -0.00000 0.00002 0.00004 0.00005 1.05496 D45 1.04180 0.00000 0.00001 0.00003 0.00004 1.04184 D46 -3.11788 0.00000 0.00001 0.00003 0.00005 -3.11783 D47 -1.05054 0.00000 0.00002 0.00003 0.00004 -1.05050 D48 -0.03145 -0.00000 0.00001 -0.00001 -0.00000 -0.03145 D49 -3.13958 0.00000 0.00002 0.00001 0.00003 -3.13955 D50 2.04319 0.00000 0.00001 -0.00002 -0.00001 2.04318 D51 -1.06494 0.00000 0.00002 0.00001 0.00003 -1.06492 D52 -2.12677 -0.00000 0.00000 -0.00001 -0.00001 -2.12678 D53 1.04829 -0.00000 0.00002 0.00001 0.00002 1.04831 D54 0.99089 0.00000 0.00002 0.00006 0.00008 0.99097 D55 3.08909 0.00000 0.00002 0.00005 0.00007 3.08916 D56 -1.09657 0.00000 0.00002 0.00006 0.00008 -1.09649 D57 -1.14297 -0.00000 0.00001 0.00006 0.00007 -1.14290 D58 0.95523 -0.00000 0.00001 0.00004 0.00006 0.95528 D59 3.05275 -0.00000 0.00001 0.00006 0.00007 3.05282 D60 3.06954 0.00000 0.00001 0.00004 0.00005 3.06959 D61 -1.11544 -0.00000 0.00001 0.00003 0.00004 -1.11541 D62 0.98208 -0.00000 0.00001 0.00004 0.00004 0.98213 D63 2.39218 -0.00000 -0.00003 -0.00001 -0.00004 2.39214 D64 -0.76857 -0.00000 -0.00003 -0.00002 -0.00005 -0.76862 D65 -1.75112 0.00000 -0.00002 -0.00001 -0.00003 -1.75115 D66 1.37132 0.00000 -0.00003 -0.00001 -0.00004 1.37128 D67 0.32926 0.00000 -0.00002 0.00002 -0.00001 0.32925 D68 -2.83149 0.00000 -0.00003 0.00001 -0.00002 -2.83151 D69 -0.01315 -0.00000 -0.00000 -0.00002 -0.00003 -0.01317 D70 3.14046 -0.00000 0.00001 -0.00003 -0.00002 3.14044 D71 3.10428 -0.00000 -0.00001 0.00002 0.00001 3.10429 D72 -0.02530 0.00000 0.00000 0.00001 0.00001 -0.02529 D73 2.85369 0.00000 0.00007 -0.00009 -0.00003 2.85366 D74 -0.28886 0.00000 0.00008 -0.00009 -0.00002 -0.28888 D75 -0.30050 -0.00000 0.00006 -0.00009 -0.00003 -0.30053 D76 2.84014 -0.00000 0.00006 -0.00008 -0.00002 2.84012 D77 3.12812 -0.00000 0.00002 -0.00000 0.00001 3.12814 D78 -0.03430 -0.00000 0.00001 -0.00004 -0.00003 -0.03432 D79 -0.01252 -0.00000 0.00001 -0.00001 0.00000 -0.01252 D80 3.10824 -0.00000 0.00001 -0.00004 -0.00004 3.10821 D81 -3.13130 0.00000 -0.00001 0.00000 -0.00001 -3.13131 D82 0.00512 0.00000 -0.00001 0.00002 0.00001 0.00513 D83 0.00935 0.00000 -0.00000 0.00001 0.00000 0.00936 D84 -3.13741 0.00000 -0.00001 0.00002 0.00002 -3.13739 D85 0.00666 -0.00000 -0.00001 -0.00000 -0.00001 0.00666 D86 3.13846 -0.00000 -0.00002 -0.00000 -0.00002 3.13843 D87 -3.11431 0.00000 -0.00000 0.00003 0.00003 -3.11428 D88 0.01749 0.00000 -0.00002 0.00003 0.00002 0.01750 D89 3.14112 -0.00000 -0.00002 0.00002 -0.00000 3.14111 D90 0.00250 0.00000 0.00000 0.00001 0.00001 0.00250 D91 0.00925 0.00000 -0.00001 0.00002 0.00001 0.00926 D92 -3.12937 0.00000 0.00001 0.00001 0.00002 -3.12934 D93 3.13895 0.00000 0.00003 -0.00002 0.00001 3.13896 D94 -0.00105 -0.00000 0.00002 -0.00002 0.00000 -0.00105 D95 -0.00562 -0.00000 0.00001 -0.00001 -0.00000 -0.00562 D96 3.13756 -0.00000 -0.00000 -0.00001 -0.00001 3.13755 D97 -0.00038 -0.00000 -0.00001 0.00000 -0.00000 -0.00039 D98 -3.13676 -0.00000 -0.00000 -0.00001 -0.00002 -3.13678 D99 3.13961 0.00000 0.00000 0.00000 0.00000 3.13962 D100 0.00323 -0.00000 0.00001 -0.00001 -0.00001 0.00323 D101 -3.11106 0.00000 0.00001 0.00000 0.00001 -3.11105 D102 0.01920 0.00000 0.00001 0.00001 0.00002 0.01923 D103 -0.00130 -0.00000 -0.00000 -0.00002 -0.00003 -0.00133 D104 3.12896 -0.00000 0.00000 -0.00001 -0.00001 3.12895 D105 -0.02419 -0.00000 -0.00002 -0.00003 -0.00005 -0.02424 D106 3.10853 -0.00000 -0.00002 -0.00001 -0.00004 3.10849 D107 -3.13341 0.00000 -0.00001 -0.00000 -0.00002 -3.13343 D108 -0.00069 0.00000 -0.00001 0.00001 -0.00000 -0.00070 D109 -3.14081 0.00000 -0.00000 0.00003 0.00003 -3.14079 D110 0.00243 0.00000 0.00001 0.00003 0.00004 0.00247 D111 0.01219 0.00000 -0.00001 0.00002 0.00001 0.01220 D112 -3.12775 0.00000 0.00000 0.00002 0.00002 -3.12773 D113 -3.14141 0.00000 0.00001 -0.00002 -0.00001 -3.14142 D114 -0.00175 -0.00000 -0.00001 0.00001 -0.00000 -0.00175 D115 -0.00148 0.00000 -0.00000 -0.00002 -0.00002 -0.00149 D116 3.13818 -0.00000 -0.00003 0.00002 -0.00001 3.13817 D117 -0.00053 -0.00000 -0.00001 0.00000 -0.00001 -0.00054 D118 3.14123 -0.00000 -0.00002 0.00004 0.00002 3.14125 D119 -3.14015 -0.00000 0.00001 -0.00003 -0.00002 -3.14017 D120 0.00161 0.00000 0.00001 0.00000 0.00001 0.00162 D121 3.13447 0.00000 0.00002 0.00001 0.00003 3.13450 D122 0.00163 0.00000 0.00002 0.00000 0.00002 0.00165 D123 -0.00728 0.00000 0.00003 -0.00002 0.00000 -0.00728 D124 -3.14012 0.00000 0.00002 -0.00003 -0.00001 -3.14013 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000522 0.000006 NO RMS Displacement 0.000097 0.000004 NO Predicted change in Energy=-1.736644D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003748 7.876546 6.631073 2 9 0 -2.037009 10.798951 2.859989 3 9 0 2.342043 9.516985 -0.057539 4 8 0 1.068438 8.393988 4.422440 5 7 0 1.132573 11.116114 5.112536 6 7 0 2.111673 10.809804 5.992496 7 7 0 2.806446 12.409945 4.556670 8 7 0 -0.505618 7.375463 6.475038 9 7 0 3.789922 4.382692 12.017788 10 6 0 3.088126 11.611714 5.619940 11 6 0 1.571759 12.064793 4.262900 12 6 0 -0.112481 10.386933 5.120468 13 6 0 -0.073881 9.166354 4.164599 14 6 0 -1.363311 8.304983 4.347123 15 6 0 -1.347224 7.085067 3.417985 16 6 0 -1.492553 7.846449 5.774481 17 6 0 -2.215704 7.206483 8.006610 18 6 0 -0.890224 7.013105 7.750653 19 6 0 3.003261 4.831904 11.298682 20 6 0 0.112370 6.461237 8.677402 21 6 0 -0.129331 6.399533 10.053025 22 6 0 0.812313 5.864786 10.914060 23 6 0 2.024238 5.386552 10.408595 24 6 0 2.280121 5.453508 9.037218 25 6 0 1.330279 5.986924 8.182894 26 6 0 0.038774 9.658088 2.727447 27 6 0 1.154997 9.346318 1.957287 28 6 0 1.257112 9.832076 0.665141 29 6 0 0.283166 10.631341 0.093059 30 6 0 -0.835659 10.950733 0.852020 31 6 0 -0.934579 10.461738 2.140544 32 1 0 4.037338 11.627630 6.135859 33 1 0 0.962460 12.462094 3.463760 34 1 0 0.964531 8.014118 5.312955 35 1 0 -2.224893 8.931462 4.106334 36 1 0 -2.763574 6.975454 8.907161 37 1 0 -1.054892 6.790516 10.460672 38 1 0 0.620417 5.822333 11.979959 39 1 0 3.222220 5.085515 8.647572 40 1 0 1.524070 6.036048 7.118574 41 1 0 1.941974 8.734613 2.376188 42 1 0 0.407189 10.991260 -0.920811 43 1 0 -1.632924 11.572120 0.462415 44 1 0 -0.928011 11.056573 4.845728 45 1 0 -0.261539 10.050274 6.145842 46 1 0 -0.449647 6.493771 3.604055 47 1 0 -2.225872 6.459156 3.588445 48 1 0 -1.344495 7.398962 2.372630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867865 0.000000 3 F 8.718144 5.415857 0.000000 4 O 4.661384 4.227163 4.790971 0.000000 5 N 5.468995 3.901386 5.545242 2.808971 0.000000 6 N 5.931215 5.198488 6.190910 3.064242 1.351589 7 N 7.655927 5.378949 5.465876 4.377968 2.187428 8 N 2.552662 5.209032 7.441092 2.779965 4.304945 9 N 9.347603 12.608997 13.201168 9.010343 10.004148 10 C 7.216980 5.877493 6.097400 3.983328 2.080208 11 C 6.639648 4.073539 5.074529 3.708584 1.347130 12 C 4.116235 2.997221 5.795968 2.419430 1.442888 13 C 4.041189 2.867273 4.877098 1.402828 2.481064 14 C 2.844472 2.980824 5.882146 2.434543 3.836372 15 C 3.700600 3.818389 5.621760 2.925342 5.026951 16 C 1.737344 4.184252 7.176857 2.947285 4.245016 17 C 1.721075 6.278970 9.546831 5.004202 5.905238 18 C 2.542827 6.290178 8.813900 4.101243 5.280725 19 C 8.193936 11.498762 12.302477 7.982148 9.014387 20 C 3.987575 7.568215 9.518835 4.770146 5.951215 21 C 4.706761 8.644876 10.865068 6.092289 6.946004 22 C 6.078938 9.865733 11.664245 6.971628 7.831775 23 C 6.763903 10.137516 11.256173 6.766999 7.853100 24 C 6.291257 9.239564 9.961440 5.604531 6.984633 25 C 4.976204 7.926383 9.021625 4.472530 5.981202 26 C 5.260145 2.372343 3.616781 2.351842 3.001814 27 C 6.426481 3.621314 2.344724 2.644127 3.617773 28 C 7.587579 4.074732 1.341128 4.027529 4.630722 29 C 7.819099 3.614859 2.345942 4.936187 5.113868 30 C 6.895555 2.344829 3.602876 4.786484 4.696092 31 C 5.579383 1.358921 4.057140 3.673516 3.678867 32 H 7.993295 6.950952 6.759218 4.712389 3.121939 33 H 6.840316 3.482442 4.793376 4.180883 2.135197 34 H 4.183730 4.773005 5.744419 0.973712 3.113002 35 H 2.844955 2.253041 6.207864 3.351840 4.130100 36 H 2.459722 7.191336 10.625091 6.067065 6.835511 37 H 4.432080 8.648843 11.384444 6.598477 7.217919 38 H 6.779745 10.723922 12.708887 7.995638 8.686076 39 H 7.114689 9.684986 9.807731 5.782431 7.295973 40 H 4.911845 7.314511 8.017643 3.610626 5.475813 41 H 6.580311 4.508644 2.587506 2.250831 3.716757 42 H 8.852507 4.506167 2.581160 5.977743 6.078079 43 H 7.320435 2.551360 4.504919 5.751494 5.429507 44 H 4.196273 2.288975 6.091438 3.354749 2.078638 45 H 3.532740 3.809152 6.748701 2.735368 2.036488 46 H 4.195037 4.648433 5.508233 2.566157 5.113218 47 H 3.445528 4.404559 6.596164 3.910448 5.940477 48 H 4.595165 3.503858 4.897173 3.318742 5.240245 6 7 8 9 10 6 N 0.000000 7 N 2.259371 0.000000 8 N 4.344854 6.324233 0.000000 9 N 8.968190 11.003286 7.624331 0.000000 10 C 1.317315 1.359065 5.620677 9.679037 0.000000 11 C 2.204089 1.315251 5.585595 11.138816 2.084756 12 C 2.426132 3.595912 3.325413 9.942469 3.463156 13 C 3.289192 4.355559 2.954964 9.974216 4.253950 14 C 4.588779 5.855040 2.475413 10.038889 5.689448 15 C 5.697872 6.848643 3.184054 10.375438 6.709059 16 C 4.671129 6.386701 1.298710 8.881500 5.931587 17 C 5.980533 8.012497 2.301883 7.754411 7.296086 18 C 5.149508 7.279615 1.380731 6.857936 6.443168 19 C 8.042750 10.144958 6.484556 1.156607 8.844272 20 C 5.487802 7.721762 2.463356 5.385436 6.688095 21 C 6.400038 8.657585 3.727737 4.825815 7.561158 22 C 7.096713 9.339812 4.870730 3.504422 8.138441 23 C 6.994372 9.175235 5.082205 2.591309 7.925637 24 C 6.163491 8.291221 4.244882 3.508553 7.089017 25 C 5.354306 7.522219 2.866240 4.830095 6.426276 26 C 4.035333 4.310311 4.421672 11.323046 4.634837 27 C 4.397719 4.343948 5.201152 11.523632 4.720597 28 C 5.483333 4.918317 6.549585 12.844979 5.574025 29 C 6.178887 5.427172 7.207813 13.911941 6.274977 30 C 5.927151 5.396171 6.671567 13.755346 6.210156 31 C 4.923244 4.860910 5.338252 12.523404 5.441580 32 H 2.097041 2.149640 6.231727 9.335279 1.080477 33 H 3.231913 2.144168 6.090720 12.101350 3.144950 34 H 3.097349 4.825755 1.979811 8.131721 4.188865 35 H 5.088377 6.133272 3.314785 10.929795 6.140271 36 H 6.853141 8.915470 3.342693 7.703683 8.157397 37 H 6.793114 9.019155 4.065605 5.629783 7.990071 38 H 7.934004 10.162706 5.829608 3.481345 8.947423 39 H 6.407045 8.399740 4.884725 3.489212 7.195541 40 H 4.939846 6.988162 2.515512 5.645349 5.981658 41 H 4.172877 4.360032 4.963725 10.738463 4.484786 42 H 7.122641 6.145885 8.282861 14.917218 7.096042 43 H 6.721974 6.096957 7.418517 14.649976 6.992135 44 H 3.258167 3.982630 4.047671 10.873731 4.127583 45 H 2.496505 4.184023 2.706023 9.111289 3.732951 46 H 5.558161 6.819878 3.003840 9.655129 6.540105 47 H 6.597113 7.853253 3.483003 10.561974 7.675572 48 H 6.056597 6.863694 4.187364 11.335308 6.923903 11 12 13 14 15 11 C 0.000000 12 C 2.527311 0.000000 13 C 3.334478 1.550802 0.000000 14 C 4.770524 2.548951 1.561378 0.000000 15 C 5.833696 3.914761 2.551586 1.533541 0.000000 16 C 5.428564 2.964184 2.519225 1.504762 2.480705 17 C 7.208566 4.782115 4.815553 3.914732 4.671668 18 C 6.614026 4.348042 4.261769 3.671073 4.357297 19 C 10.191473 8.873361 8.896707 8.913664 9.279486 20 C 7.281311 5.302210 5.264763 4.932378 5.493727 21 C 8.277345 6.342694 6.506300 6.140910 6.780633 22 C 9.124406 7.407481 7.565773 7.335705 7.895811 23 C 9.086981 7.585095 7.594504 7.532209 7.944831 24 C 8.185657 6.738261 6.562695 6.588057 6.884432 25 C 7.236378 5.551584 5.312921 5.228954 5.574881 26 C 3.240353 2.506121 1.523122 2.533789 3.003043 27 C 3.588823 3.563017 2.532737 3.624578 3.675324 28 C 4.245927 4.693994 3.802754 4.770284 4.680467 29 C 4.593781 5.048872 4.341786 5.120535 5.127315 30 C 4.320982 4.365833 3.838944 4.415218 4.667895 31 C 3.654574 3.092149 2.552571 3.115187 3.633735 32 H 3.127007 4.448747 5.181300 6.588366 7.550843 33 H 1.080610 2.864694 3.525207 4.844700 5.852278 34 H 4.228393 2.612901 1.929940 2.536982 3.130217 35 H 4.925124 2.758468 2.164583 1.092144 2.157150 36 H 8.140372 5.745044 5.875915 4.952003 5.670019 37 H 8.551589 6.506930 6.800553 6.305887 7.054903 38 H 9.971277 8.271961 8.529031 8.267945 8.875444 39 H 8.405932 7.187887 6.900332 7.062997 7.226798 40 H 6.671051 5.059735 4.591103 4.600649 4.799909 41 H 3.845366 3.805525 2.729193 3.872218 3.824287 42 H 5.420291 6.093629 5.424307 6.172672 6.096020 43 H 4.995639 5.041218 4.682360 5.083093 5.380582 44 H 2.757725 1.090408 2.183209 2.830078 4.241114 45 H 3.311305 1.089472 2.177580 2.737761 4.172813 46 H 5.962923 4.191646 2.756467 2.160421 1.090825 47 H 6.804415 4.716031 3.505987 2.174093 1.092174 48 H 5.817872 4.242221 2.819448 2.172521 1.091469 16 17 18 19 20 16 C 0.000000 17 C 2.432058 0.000000 18 C 2.227670 1.363747 0.000000 19 C 7.734121 6.611654 5.701349 0.000000 20 C 3.594654 2.534814 1.472623 4.228840 0.000000 21 C 4.717826 3.031821 2.501269 3.717830 1.398058 22 C 5.971153 4.407075 3.771527 2.452556 2.418329 23 C 6.316163 5.201806 4.266664 1.434705 2.794140 24 C 5.532150 4.934321 3.760144 2.454291 2.417464 25 C 4.150502 3.753985 2.484053 3.720360 1.397431 26 C 3.861530 6.242004 5.752528 10.273574 6.754794 27 C 4.881608 7.248092 6.571903 10.538391 7.387199 28 C 6.132595 8.535300 7.922255 11.879518 8.767514 29 C 6.571709 8.977655 8.550276 12.907299 9.545149 30 C 5.856510 8.192197 7.943489 12.700792 9.071435 31 C 4.511825 6.829985 6.585465 11.448716 7.735025 32 H 6.708772 7.883324 6.941345 8.596857 6.968245 33 H 5.715829 7.639350 7.176446 11.125227 7.994686 34 H 2.505669 4.245226 3.222501 7.078972 3.802252 35 H 2.120446 4.264715 4.329260 9.791315 5.697321 36 H 3.491105 1.079133 2.201901 6.600800 2.930573 37 H 4.823580 2.746440 2.724126 4.583343 2.156613 38 H 6.860732 5.074146 4.646182 2.668902 3.401940 39 H 6.173045 5.871998 4.629499 2.672199 3.400686 40 H 3.766185 4.018014 2.680108 4.594701 2.145606 41 H 4.912556 7.164017 6.314255 9.796345 6.944134 42 H 7.637133 10.045046 9.628255 13.928147 10.617614 43 H 6.489868 8.735749 8.628710 13.577534 9.831236 44 H 3.389127 5.145145 4.978921 9.789894 6.072992 45 H 2.551499 3.920251 3.492143 8.027582 4.407924 46 H 2.761909 4.796813 4.202153 8.596026 5.104485 47 H 2.690928 4.480936 4.406221 9.457248 5.600433 48 H 3.434350 5.704191 5.410950 10.255105 6.538496 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780699 2.417881 1.396651 0.000000 25 C 2.407925 2.782531 2.407441 1.384414 0.000000 26 C 8.019385 9.055835 9.010445 7.906665 6.701293 27 C 8.710570 9.615731 9.373363 8.157530 7.076329 28 C 10.091429 10.998980 10.737134 9.503161 8.444356 29 C 10.829556 11.836136 11.702539 10.525956 9.386825 30 C 10.289354 11.394179 11.422226 10.340456 9.114406 31 C 8.930693 10.057742 10.142621 9.109378 7.852613 32 H 7.748440 8.151218 7.826870 7.044535 6.583015 33 H 9.020259 9.952587 9.971028 9.050964 8.020807 34 H 5.125591 6.001265 5.830320 4.707190 3.532681 35 H 6.794497 8.060661 8.386894 7.530268 6.158563 36 H 2.929833 4.248317 5.263274 5.269924 4.273335 37 H 1.084300 2.132837 3.384504 3.864728 3.394566 38 H 2.146708 1.083867 2.151698 3.398585 3.866355 39 H 3.864561 3.398806 2.151043 1.083878 2.146602 40 H 3.387751 3.865442 3.390612 2.142933 1.082933 41 H 8.287143 9.077847 8.702634 7.432989 6.453046 42 H 11.907850 12.903838 12.742960 11.547161 10.429426 43 H 10.999830 12.156881 12.270395 11.237286 9.979017 44 H 7.031490 8.173618 8.474102 7.697730 6.475947 45 H 5.348969 6.434856 6.719088 5.995861 4.816044 46 H 6.457608 7.444753 7.324466 6.168715 4.938704 47 H 6.796310 7.952891 8.107302 7.141738 5.829080 48 H 7.839895 8.942122 8.942868 7.831946 6.550377 26 27 28 29 30 26 C 0.000000 27 C 1.391510 0.000000 28 C 2.401608 1.384206 0.000000 29 C 2.819033 2.426256 1.383717 0.000000 30 C 2.439834 2.785403 2.380338 1.389173 0.000000 31 C 1.392021 2.375726 2.716026 2.388277 1.381737 32 H 5.611140 5.565316 6.393937 7.183442 7.219643 33 H 3.042664 3.466207 3.851763 3.895474 3.512638 34 H 3.200706 3.615459 4.999274 5.878897 5.635985 35 H 2.748364 4.026681 4.977677 5.028551 4.074062 36 H 7.296475 8.323277 9.605056 10.016812 9.187219 37 H 8.319967 9.150043 10.514222 11.136863 10.472901 38 H 10.032961 10.637585 12.021169 12.827263 12.339030 39 H 8.129615 8.196815 9.492665 10.610085 10.565878 40 H 5.882795 6.142718 7.491855 8.486131 8.306151 41 H 2.144379 1.081200 2.145027 3.400279 3.866461 42 H 3.901649 3.398308 2.140403 1.082985 2.165466 43 H 3.404183 3.867989 3.379521 2.166308 1.083304 44 H 2.716165 3.950568 4.873547 4.922970 3.996178 45 H 3.453900 4.477290 5.691396 6.104959 5.400462 46 H 3.319624 3.663844 4.763876 5.475728 5.252353 47 H 4.012868 4.735680 5.661579 5.993340 5.440127 48 H 2.672635 3.195647 3.950179 4.277148 3.896953 31 32 33 34 35 31 C 0.000000 32 H 6.483966 0.000000 33 H 3.057954 4.158284 0.000000 34 H 4.434146 4.814227 4.817055 0.000000 35 H 2.805527 7.113638 4.799738 3.531271 0.000000 36 H 7.828569 8.693404 8.580045 5.281657 5.211918 37 H 9.094881 8.248181 9.230021 5.663414 6.806627 38 H 10.988911 8.917978 10.804123 7.026470 8.930646 39 H 9.408728 7.054955 9.294748 4.979312 8.067539 40 H 7.100173 6.208706 7.413983 2.736075 5.613531 41 H 3.363488 5.186061 4.004544 3.177910 4.516075 42 H 3.384174 7.961127 4.657911 6.930645 6.036788 43 H 2.129966 8.021405 4.066466 6.552396 4.538904 44 H 2.769818 5.161903 2.731155 3.613384 2.597057 45 H 4.082241 4.579137 3.809018 2.518507 3.044026 46 H 4.256969 7.273210 6.134706 2.689181 3.057142 47 H 4.447979 8.510597 6.798256 3.945949 2.525966 48 H 3.098788 7.810740 5.669912 3.788869 2.475759 36 37 38 39 40 36 H 0.000000 37 H 2.316720 0.000000 38 H 4.714145 2.460136 0.000000 39 H 6.282434 4.948540 4.291513 0.000000 40 H 4.739769 4.288342 4.949275 2.474886 0.000000 41 H 8.239566 8.838530 10.122268 7.367850 5.472397 42 H 11.080139 12.219742 13.899394 11.591211 9.509641 43 H 9.680984 11.097883 13.068720 11.517173 9.215159 44 H 6.043183 7.052867 8.982881 8.205606 6.031932 45 H 4.831106 5.465637 7.258805 6.560798 4.499846 46 H 5.805963 6.889672 8.470634 6.395534 4.056712 47 H 5.370700 6.979147 8.883941 7.560645 5.167484 48 H 6.700242 8.116065 9.932141 8.098260 5.710533 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949128 2.532345 0.000000 44 H 4.441503 5.919459 4.469466 0.000000 45 H 4.560343 7.160324 6.041362 1.774012 0.000000 46 H 3.499841 6.437079 6.087666 4.752868 4.375475 47 H 4.900839 6.914216 6.022131 4.939783 4.826491 48 H 3.547514 5.178779 4.598626 4.434838 4.737022 46 47 48 46 H 0.000000 47 H 1.776631 0.000000 48 H 1.771026 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338042 0.0735408 0.0655833 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1390893282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0979826323 Hartrees. 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-44707.chk" B after Tr= 0.000039 0.000019 -0.000021 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.76D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000495 -0.000000817 0.000000450 2 9 -0.000000916 0.000000658 0.000001171 3 9 -0.000000003 0.000000271 0.000000468 4 8 -0.000003053 -0.000000006 0.000000534 5 7 -0.000004479 -0.000000179 -0.000003878 6 7 0.000002603 0.000000850 0.000001877 7 7 0.000000075 0.000001472 -0.000001858 8 7 -0.000001177 0.000001265 0.000000341 9 7 -0.000000111 0.000001121 0.000000162 10 6 -0.000001381 -0.000000407 0.000000856 11 6 0.000000277 -0.000001073 0.000003535 12 6 0.000000915 -0.000002560 0.000000121 13 6 0.000003979 -0.000000385 0.000002261 14 6 0.000002078 0.000001700 -0.000000462 15 6 0.000001173 -0.000000295 0.000001303 16 6 0.000001093 0.000000285 -0.000003816 17 6 0.000003185 0.000000249 0.000000501 18 6 -0.000003181 -0.000001685 0.000001560 19 6 -0.000000058 -0.000002322 0.000001641 20 6 0.000000033 -0.000000112 0.000000850 21 6 0.000000997 0.000000664 -0.000000221 22 6 0.000000219 0.000000265 -0.000000295 23 6 -0.000000461 0.000000661 0.000001079 24 6 -0.000000650 0.000000608 -0.000001420 25 6 -0.000000133 -0.000000402 -0.000001183 26 6 -0.000001942 -0.000000684 0.000002415 27 6 0.000001849 -0.000000166 -0.000000862 28 6 -0.000000129 0.000002768 -0.000001484 29 6 -0.000000293 -0.000001615 0.000000180 30 6 0.000001570 -0.000000032 -0.000002320 31 6 0.000001011 -0.000000416 -0.000001263 32 1 0.000000677 0.000000334 0.000000297 33 1 0.000000026 -0.000000040 0.000000815 34 1 0.000000150 0.000001701 -0.000001809 35 1 -0.000001185 -0.000001779 -0.000000229 36 1 0.000000051 -0.000000543 -0.000000886 37 1 -0.000000660 -0.000000854 -0.000000077 38 1 -0.000000689 -0.000000540 0.000000320 39 1 0.000000897 -0.000000077 -0.000000172 40 1 -0.000000089 0.000000168 0.000000594 41 1 -0.000000087 -0.000000165 0.000000351 42 1 0.000000216 0.000000321 0.000001353 43 1 0.000000504 0.000000369 0.000000207 44 1 -0.000000060 -0.000000010 -0.000001281 45 1 -0.000001955 0.000000868 0.000000271 46 1 -0.000000087 0.000000506 -0.000000749 47 1 -0.000000391 -0.000000454 -0.000000155 48 1 0.000000086 0.000000515 -0.000001091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004479 RMS 0.000001316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003587 RMS 0.000000823 Search for a local minimum. Step number 191 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 DE= -9.67D-10 DEPred=-1.74D-09 R= 5.57D-01 Trust test= 5.57D-01 RLast= 5.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00133 0.00225 0.00251 0.00312 0.00380 Eigenvalues --- 0.00430 0.00519 0.00821 0.01032 0.01053 Eigenvalues --- 0.01481 0.01554 0.01679 0.01704 0.01740 Eigenvalues --- 0.01798 0.01906 0.01946 0.02047 0.02150 Eigenvalues --- 0.02153 0.02170 0.02200 0.02212 0.02236 Eigenvalues --- 0.02309 0.02416 0.02477 0.02585 0.02723 Eigenvalues --- 0.03183 0.03315 0.03409 0.03549 0.04255 Eigenvalues --- 0.04405 0.04749 0.04892 0.05018 0.05307 Eigenvalues --- 0.05470 0.05644 0.05856 0.06418 0.06682 Eigenvalues --- 0.07434 0.07874 0.08503 0.08622 0.10065 Eigenvalues --- 0.11649 0.11774 0.12557 0.14185 0.14488 Eigenvalues --- 0.14650 0.14846 0.15124 0.15288 0.15469 Eigenvalues --- 0.15688 0.15804 0.15916 0.15993 0.16957 Eigenvalues --- 0.17107 0.18289 0.18726 0.18936 0.19888 Eigenvalues --- 0.20818 0.21107 0.21631 0.21927 0.22120 Eigenvalues --- 0.22429 0.22576 0.22668 0.23035 0.23253 Eigenvalues --- 0.23621 0.24374 0.24855 0.25453 0.25702 Eigenvalues --- 0.26713 0.27553 0.28487 0.29140 0.30635 Eigenvalues --- 0.30776 0.31167 0.32740 0.33180 0.33664 Eigenvalues --- 0.33997 0.34188 0.34645 0.35053 0.35212 Eigenvalues --- 0.35391 0.35574 0.35672 0.35761 0.35881 Eigenvalues --- 0.36083 0.36195 0.36326 0.36904 0.37034 Eigenvalues --- 0.37517 0.38178 0.38621 0.39907 0.40773 Eigenvalues --- 0.41404 0.41835 0.41924 0.42909 0.43599 Eigenvalues --- 0.44341 0.44909 0.46182 0.46558 0.47120 Eigenvalues --- 0.47627 0.48217 0.49070 0.49653 0.51550 Eigenvalues --- 0.52441 0.53083 0.53450 0.54618 0.56450 Eigenvalues --- 0.60910 0.63309 1.24885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 RFO step: Lambda=-7.07076102D-10. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=T Rises=F RFO-DIIS coefs: 0.26555 0.73445 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28310 0.00000 0.00001 0.00000 0.00001 3.28312 R2 3.25236 0.00000 0.00000 -0.00000 0.00000 3.25236 R3 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R4 2.53436 -0.00000 -0.00000 0.00001 0.00000 2.53437 R5 2.65096 -0.00000 -0.00001 -0.00000 -0.00001 2.65095 R6 1.84005 -0.00000 -0.00001 0.00000 -0.00001 1.84004 R7 2.55413 0.00000 0.00001 0.00000 0.00001 2.55414 R8 2.54571 -0.00000 -0.00001 -0.00000 -0.00001 2.54570 R9 2.72666 -0.00000 -0.00001 0.00000 -0.00001 2.72666 R10 2.48936 0.00000 -0.00001 0.00001 0.00000 2.48936 R11 2.56826 0.00000 0.00002 -0.00002 0.00000 2.56827 R12 2.48546 -0.00000 0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 0.00000 0.00001 -0.00001 -0.00000 2.45421 R14 2.60920 0.00000 0.00001 -0.00001 0.00001 2.60921 R15 2.18567 -0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 0.00000 0.00001 -0.00001 0.00000 2.04181 R17 2.04206 -0.00000 -0.00001 0.00000 -0.00000 2.04206 R18 2.93059 -0.00000 -0.00000 -0.00001 -0.00001 2.93058 R19 2.06057 0.00000 -0.00001 0.00001 -0.00000 2.06057 R20 2.05880 0.00000 0.00001 -0.00001 0.00000 2.05880 R21 2.95058 -0.00000 -0.00000 -0.00000 -0.00000 2.95057 R22 2.87828 0.00000 0.00000 0.00001 0.00001 2.87829 R23 2.89797 -0.00000 -0.00001 0.00001 -0.00000 2.89797 R24 2.84359 0.00000 -0.00001 0.00001 0.00001 2.84359 R25 2.06385 0.00000 0.00000 -0.00000 0.00000 2.06385 R26 2.06136 -0.00000 -0.00001 0.00001 -0.00000 2.06136 R27 2.06391 0.00000 -0.00000 0.00001 0.00000 2.06391 R28 2.06258 0.00000 0.00001 -0.00000 0.00000 2.06258 R29 2.57711 -0.00000 -0.00001 0.00000 -0.00000 2.57710 R30 2.03927 -0.00000 -0.00000 -0.00000 -0.00000 2.03926 R31 2.78285 0.00000 0.00000 0.00001 0.00001 2.78286 R32 2.71120 0.00000 -0.00001 0.00002 0.00000 2.71120 R33 2.64195 0.00000 -0.00001 0.00001 0.00000 2.64195 R34 2.64076 0.00000 -0.00001 0.00001 0.00000 2.64077 R35 2.61441 -0.00000 0.00001 -0.00001 0.00000 2.61441 R36 2.04903 0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 -0.00000 -0.00000 0.00000 -0.00000 2.64086 R38 2.04821 0.00000 0.00000 -0.00000 0.00000 2.04821 R39 2.63929 0.00000 0.00000 0.00000 0.00001 2.63929 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61617 R41 2.04823 0.00000 0.00000 -0.00000 0.00000 2.04824 R42 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04644 R43 2.62957 0.00000 0.00001 0.00000 0.00001 2.62958 R44 2.63054 0.00000 0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 0.00000 0.00001 -0.00001 -0.00000 2.61577 R46 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R47 2.61485 -0.00000 -0.00000 -0.00000 -0.00000 2.61484 R48 2.62516 -0.00000 -0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61110 0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 0.00000 0.00000 -0.00000 0.00000 1.55984 A2 1.87129 -0.00000 0.00001 -0.00001 -0.00000 1.87129 A3 1.91139 -0.00000 -0.00000 -0.00000 -0.00001 1.91139 A4 2.10247 0.00000 0.00002 -0.00001 0.00001 2.10248 A5 2.26617 -0.00000 -0.00002 0.00001 -0.00001 2.26616 A6 1.78736 0.00000 0.00001 -0.00001 -0.00000 1.78736 A7 1.78767 -0.00000 -0.00000 -0.00000 -0.00001 1.78766 A8 1.96259 0.00000 0.00000 0.00001 0.00001 1.96260 A9 2.00995 0.00000 -0.00001 0.00001 0.00000 2.00995 A10 2.12365 0.00000 0.00002 -0.00002 0.00000 2.12365 A11 2.14957 -0.00000 -0.00001 0.00001 -0.00000 2.14957 A12 1.92835 0.00000 0.00000 0.00001 0.00001 1.92836 A13 2.14303 -0.00000 -0.00000 -0.00001 -0.00001 2.14303 A14 2.21181 -0.00000 -0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 -0.00000 -0.00000 0.00000 -0.00000 1.95291 A16 1.91095 -0.00000 -0.00000 -0.00001 -0.00001 1.91093 A17 1.85396 0.00000 0.00003 -0.00000 0.00002 1.85398 A18 1.92481 -0.00000 -0.00002 0.00001 -0.00002 1.92479 A19 1.91803 0.00000 0.00002 0.00001 0.00003 1.91806 A20 1.90136 -0.00000 -0.00001 -0.00001 -0.00002 1.90135 A21 1.91805 0.00000 0.00000 0.00001 0.00002 1.91807 A22 1.92543 -0.00000 -0.00000 -0.00000 -0.00000 1.92542 A23 1.86602 -0.00000 0.00001 -0.00001 -0.00000 1.86601 A24 1.91941 -0.00000 0.00001 -0.00001 -0.00001 1.91940 A25 1.90638 -0.00000 -0.00000 -0.00000 -0.00000 1.90638 A26 1.92782 0.00000 -0.00001 0.00001 -0.00000 1.92782 A27 1.93838 -0.00000 -0.00000 0.00001 0.00001 1.93839 A28 1.92828 0.00000 -0.00001 0.00001 0.00000 1.92829 A29 1.88521 0.00000 0.00002 -0.00000 0.00002 1.88523 A30 1.91050 0.00000 0.00000 0.00000 0.00000 1.91051 A31 1.90817 -0.00000 -0.00001 -0.00001 -0.00002 1.90815 A32 1.89249 -0.00000 -0.00001 -0.00001 -0.00001 1.89247 A33 1.91398 0.00000 0.00000 0.00000 0.00001 1.91399 A34 1.93145 -0.00000 0.00000 0.00000 0.00000 1.93145 A35 1.93000 -0.00000 -0.00001 0.00001 -0.00000 1.93000 A36 1.90149 0.00000 0.00001 -0.00000 0.00000 1.90149 A37 1.89358 -0.00000 -0.00000 0.00000 0.00000 1.89358 A38 1.89263 0.00000 -0.00000 -0.00000 -0.00000 1.89263 A39 1.98377 -0.00000 -0.00001 -0.00000 -0.00001 1.98376 A40 2.13781 -0.00000 -0.00000 -0.00001 -0.00001 2.13780 A41 2.16147 0.00000 0.00001 0.00001 0.00002 2.16148 A42 1.92861 0.00000 0.00000 -0.00000 0.00000 1.92862 A43 2.11514 -0.00000 -0.00000 -0.00000 -0.00000 2.11514 A44 2.23918 -0.00000 -0.00000 0.00000 0.00000 2.23918 A45 1.98988 -0.00000 -0.00000 -0.00000 -0.00000 1.98987 A46 2.08302 0.00000 0.00000 0.00000 0.00001 2.08302 A47 2.21023 -0.00000 -0.00000 -0.00000 -0.00000 2.21023 A48 2.11537 -0.00000 -0.00001 0.00000 -0.00000 2.11537 A49 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A50 2.07588 -0.00000 0.00000 -0.00001 -0.00000 2.07588 A51 2.10804 0.00000 -0.00000 0.00000 0.00000 2.10804 A52 2.09622 -0.00000 -0.00000 0.00000 0.00000 2.09622 A53 2.07874 -0.00000 0.00000 -0.00000 -0.00000 2.07874 A54 2.09142 0.00000 -0.00000 0.00000 0.00000 2.09142 A55 2.10213 -0.00000 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0.00001 0.00000 0.00002 -0.00148 D116 3.13817 -0.00000 0.00001 -0.00002 -0.00001 3.13816 D117 -0.00054 -0.00000 0.00001 -0.00003 -0.00002 -0.00056 D118 3.14125 -0.00000 -0.00001 -0.00002 -0.00003 3.14122 D119 -3.14017 0.00000 0.00001 -0.00000 0.00001 -3.14016 D120 0.00162 -0.00000 -0.00001 0.00001 -0.00000 0.00162 D121 3.13450 -0.00000 -0.00002 0.00003 0.00001 3.13451 D122 0.00165 0.00000 -0.00002 0.00003 0.00001 0.00166 D123 -0.00728 -0.00000 -0.00000 0.00002 0.00002 -0.00726 D124 -3.14013 0.00000 0.00001 0.00001 0.00002 -3.14011 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-8.291429D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003747 7.876467 6.631063 2 9 0 -2.037007 10.798970 2.859981 3 9 0 2.342032 9.516979 -0.057562 4 8 0 1.068427 8.393982 4.422418 5 7 0 1.132589 11.116097 5.112526 6 7 0 2.111727 10.809717 5.992427 7 7 0 2.806464 12.409935 4.556663 8 7 0 -0.505597 7.375498 6.475058 9 7 0 3.789880 4.382711 12.017896 10 6 0 3.088175 11.611637 5.619876 11 6 0 1.571757 12.064820 4.262936 12 6 0 -0.112475 10.386940 5.120448 13 6 0 -0.073880 9.166358 4.164591 14 6 0 -1.363314 8.304999 4.347127 15 6 0 -1.347274 7.085101 3.417966 16 6 0 -1.492537 7.846447 5.774485 17 6 0 -2.215693 7.206424 8.006605 18 6 0 -0.890205 7.013097 7.750664 19 6 0 3.003244 4.831904 11.298753 20 6 0 0.112393 6.461247 8.677424 21 6 0 -0.129351 6.399476 10.053038 22 6 0 0.812281 5.864720 10.914082 23 6 0 2.024244 5.386559 10.408642 24 6 0 2.280177 5.453594 9.037275 25 6 0 1.330343 5.987006 8.182938 26 6 0 0.038765 9.658088 2.727432 27 6 0 1.154988 9.346314 1.957265 28 6 0 1.257103 9.832073 0.665120 29 6 0 0.283156 10.631336 0.093040 30 6 0 -0.835657 10.950743 0.852007 31 6 0 -0.934581 10.461745 2.140531 32 1 0 4.037414 11.627503 6.135751 33 1 0 0.962429 12.462176 3.463846 34 1 0 0.964541 8.014150 5.312948 35 1 0 -2.224907 8.931475 4.106369 36 1 0 -2.763570 6.975350 8.907138 37 1 0 -1.054950 6.790382 10.460668 38 1 0 0.620335 5.822197 11.979970 39 1 0 3.222306 5.085657 8.647646 40 1 0 1.524170 6.036192 7.118629 41 1 0 1.941955 8.734596 2.376166 42 1 0 0.407177 10.991268 -0.920824 43 1 0 -1.632908 11.572153 0.462409 44 1 0 -0.927975 11.056596 4.845659 45 1 0 -0.261597 10.050321 6.145827 46 1 0 -0.449674 6.493815 3.603953 47 1 0 -2.225902 6.459171 3.588476 48 1 0 -1.344630 7.399021 2.372615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867923 0.000000 3 F 8.718162 5.415860 0.000000 4 O 4.661388 4.227162 4.790972 0.000000 5 N 5.469043 3.901393 5.545245 2.808964 0.000000 6 N 5.931264 5.198493 6.190847 3.064177 1.351594 7 N 7.655980 5.378954 5.465891 4.377976 2.187432 8 N 2.552659 5.209047 7.441106 2.779962 4.304908 9 N 9.347603 12.609060 13.201275 9.010432 10.004190 10 C 7.217029 5.877494 6.097346 3.983289 2.080212 11 C 6.639696 4.073553 5.074596 3.708615 1.347125 12 C 4.116295 2.997216 5.795967 2.419433 1.442885 13 C 4.041215 2.867280 4.877104 1.402821 2.481054 14 C 2.844473 2.980831 5.882157 2.434532 3.836357 15 C 3.700562 3.818363 5.621770 2.925355 5.026946 16 C 1.737350 4.184277 7.176863 2.947272 4.245007 17 C 1.721077 6.279018 9.546849 5.004211 5.905271 18 C 2.542828 6.290212 8.813919 4.101255 5.280726 19 C 8.193939 11.498821 12.302562 7.982224 9.014424 20 C 3.987577 7.568250 9.518864 4.770172 5.951212 21 C 4.706758 8.644928 10.865118 6.092339 6.946054 22 C 6.078935 9.865790 11.664309 6.971691 7.831833 23 C 6.763908 10.137566 11.256234 6.767057 7.853121 24 C 6.291266 9.239594 9.961475 5.604563 6.984594 25 C 4.976215 7.926406 9.021644 4.472543 5.981147 26 C 5.260170 2.372343 3.616786 2.351839 3.001819 27 C 6.426501 3.621317 2.344724 2.644128 3.617777 28 C 7.587603 4.074734 1.341129 4.027530 4.630728 29 C 7.819129 3.614861 2.345942 4.936185 5.113880 30 C 6.895599 2.344831 3.602875 4.786481 4.696100 31 C 5.579426 1.358923 4.057140 3.673513 3.678876 32 H 7.993345 6.950952 6.759124 4.712330 3.121944 33 H 6.840361 3.482460 4.793517 4.180944 2.135188 34 H 4.183742 4.773004 5.744420 0.973708 3.112955 35 H 2.844945 2.253071 6.207904 3.351841 4.130098 36 H 2.459718 7.191389 10.625107 6.067077 6.835563 37 H 4.432073 8.648911 11.384507 6.598540 7.218017 38 H 6.779734 10.723989 12.708966 7.995714 8.686171 39 H 7.114700 9.685008 9.807759 5.782452 7.295902 40 H 4.911860 7.314515 8.017637 3.610600 5.475694 41 H 6.580312 4.508642 2.587512 2.250826 3.716758 42 H 8.852535 4.506162 2.581165 5.977740 6.078085 43 H 7.320491 2.551364 4.504915 5.751491 5.429507 44 H 4.196394 2.288939 6.091383 3.354738 2.078625 45 H 3.532773 3.809113 6.748731 2.735427 2.036503 46 H 4.195046 4.648385 5.508161 2.566155 5.113203 47 H 3.445448 4.404570 6.596196 3.910442 5.940467 48 H 4.595106 3.503792 4.897242 3.318807 5.240265 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344788 6.324204 0.000000 9 N 8.968215 11.003338 7.624365 0.000000 10 C 1.317315 1.359068 5.620623 9.679071 0.000000 11 C 2.204085 1.315250 5.585573 11.138863 2.084751 12 C 2.426142 3.595910 3.325402 9.942531 3.463159 13 C 3.289148 4.355559 2.954965 9.974283 4.253920 14 C 4.588740 5.855036 2.475428 10.038947 5.689420 15 C 5.697833 6.848651 3.184111 10.375551 6.709034 16 C 4.671101 6.386699 1.298710 8.881530 5.931566 17 C 5.980569 8.012534 2.301880 7.754399 7.296122 18 C 5.149497 7.279620 1.380734 6.857944 6.443161 19 C 8.042770 10.145002 6.484587 1.156606 8.844300 20 C 5.487781 7.721761 2.463368 5.385441 6.688078 21 C 6.400095 8.657642 3.727750 4.825803 7.561218 22 C 7.096777 9.339882 4.870747 3.504405 8.138511 23 C 6.994374 9.175258 5.082229 2.591308 7.925644 24 C 6.163403 8.291173 4.244904 3.508574 7.088933 25 C 5.354199 7.522156 2.866258 4.830113 6.426176 26 C 4.035296 4.310326 4.421680 11.323126 4.634813 27 C 4.397662 4.343964 5.201165 11.523728 4.720554 28 C 5.483281 4.918333 6.549599 12.845078 5.573983 29 C 6.178855 5.427192 7.207827 13.912031 6.274953 30 C 5.927131 5.396180 6.671584 13.755425 6.210138 31 C 4.923229 4.860921 5.338266 12.523480 5.441568 32 H 2.097042 2.149642 6.231663 9.335305 1.080478 33 H 3.231907 2.144164 6.090714 12.101405 3.144944 34 H 3.097245 4.825720 1.979819 8.131803 4.188787 35 H 5.088360 6.133282 3.314782 10.929830 6.140262 36 H 6.853206 8.915527 3.342690 7.703655 8.157460 37 H 6.793238 9.019267 4.065617 5.629762 7.990197 38 H 7.934121 10.162822 5.829624 3.481318 8.947549 39 H 6.406905 8.399650 4.884748 3.489250 7.195401 40 H 4.939646 6.988030 2.515527 5.645375 5.981468 41 H 4.172804 4.360053 4.963726 10.738561 4.484735 42 H 7.122604 6.145897 8.282875 14.917311 7.096010 43 H 6.721957 6.096951 7.418537 14.650051 6.992114 44 H 3.258192 3.982597 4.047695 10.873817 4.127583 45 H 2.496574 4.184044 2.706033 9.111393 3.733002 46 H 5.558111 6.819866 3.003953 9.655310 6.540063 47 H 6.597065 7.853260 3.483025 10.562029 7.675540 48 H 6.056590 6.863738 4.187430 11.335465 6.923915 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334498 1.550797 0.000000 14 C 4.770532 2.548941 1.561376 0.000000 15 C 5.833722 3.914755 2.551590 1.533541 0.000000 16 C 5.428567 2.964192 2.519228 1.504766 2.480712 17 C 7.208595 4.782166 4.815576 3.914742 4.671668 18 C 6.614030 4.348070 4.261787 3.671090 4.357335 19 C 10.191514 8.873420 8.896766 8.913715 9.279586 20 C 7.281310 5.302236 5.264787 4.932404 5.493789 21 C 8.277389 6.342759 6.506344 6.140937 6.780678 22 C 9.124460 7.407552 7.565825 7.335739 7.895870 23 C 9.087003 7.585142 7.594550 7.532251 7.944919 24 C 8.185627 6.738265 6.562717 6.588098 6.884537 25 C 7.236333 5.551575 5.312931 5.228989 5.574980 26 C 3.240401 2.506118 1.523126 2.533789 3.003032 27 C 3.588885 3.563017 2.532744 3.624585 3.675329 28 C 4.245992 4.693993 3.802761 4.770294 4.680469 29 C 4.593843 5.048869 4.341793 5.120543 5.127301 30 C 4.321024 4.365828 3.838952 4.415229 4.667878 31 C 3.654611 3.092145 2.552578 3.115194 3.633714 32 H 3.127003 4.448755 5.181259 6.588328 7.550804 33 H 1.080609 2.864673 3.525251 4.844727 5.852330 34 H 4.228376 2.612882 1.929929 2.536989 3.130268 35 H 4.925142 2.758460 2.164596 1.092145 2.157136 36 H 8.140416 5.745108 5.875942 4.952008 5.670005 37 H 8.551676 6.507030 6.800614 6.305913 7.054925 38 H 9.971367 8.272057 8.529096 8.267978 8.875490 39 H 8.405873 7.187870 6.900343 7.063040 7.226921 40 H 6.670952 5.059678 4.591083 4.600682 4.800032 41 H 3.845431 3.805523 2.729190 3.872214 3.824292 42 H 5.420344 6.093621 5.424312 6.172680 6.096010 43 H 4.995659 5.041208 4.682368 5.083110 5.380570 44 H 2.757669 1.090408 2.183193 2.830078 4.241096 45 H 3.311294 1.089473 2.177596 2.737745 4.172823 46 H 5.962930 4.191644 2.756451 2.160424 1.090824 47 H 6.804441 4.716024 3.505990 2.174096 1.092177 48 H 5.817929 4.242222 2.819479 2.172519 1.091472 16 17 18 19 20 16 C 0.000000 17 C 2.432066 0.000000 18 C 2.227680 1.363745 0.000000 19 C 7.734149 6.611647 5.701358 0.000000 20 C 3.594668 2.534812 1.472626 4.228846 0.000000 21 C 4.717840 3.031810 2.501271 3.717827 1.398059 22 C 5.971171 4.407064 3.771530 2.452550 2.418331 23 C 6.316187 5.201803 4.266672 1.434705 2.794145 24 C 5.532172 4.934323 3.760152 2.454303 2.417467 25 C 4.150520 3.753990 2.484060 3.720371 1.397434 26 C 3.861536 6.242028 5.752549 10.273642 6.754822 27 C 4.881614 7.248113 6.571924 10.538470 7.387229 28 C 6.132604 8.535324 7.922277 11.879598 8.767545 29 C 6.571720 8.977683 8.550300 12.907374 9.545179 30 C 5.856529 8.192234 7.943519 12.700861 9.071468 31 C 4.511842 6.830022 6.585494 11.448782 7.735058 32 H 6.708745 7.883361 6.941334 8.596876 6.968220 33 H 5.715843 7.639375 7.176455 11.125275 7.994692 34 H 2.505668 4.245244 3.222522 7.079044 3.802284 35 H 2.120439 4.264707 4.329259 9.791345 5.697327 36 H 3.491110 1.079131 2.201898 6.600782 2.930569 37 H 4.823595 2.746423 2.724127 4.583335 2.156614 38 H 6.860748 5.074126 4.646182 2.668893 3.401940 39 H 6.173067 5.872002 4.629508 2.672218 3.400690 40 H 3.766201 4.018024 2.680115 4.594715 2.145606 41 H 4.912546 7.164021 6.314262 9.796423 6.944153 42 H 7.637144 10.045073 9.628278 13.928223 10.617643 43 H 6.489895 8.735796 8.628746 13.577600 9.831272 44 H 3.389175 5.145253 4.978992 9.789980 6.073057 45 H 2.551503 3.920298 3.492188 8.027685 4.407983 46 H 2.761953 4.796872 4.202253 8.596193 5.104614 47 H 2.690910 4.480889 4.406215 9.457291 5.600449 48 H 3.434353 5.704182 5.410993 10.255244 6.538574 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406330 1.397484 0.000000 24 C 2.780700 2.417881 1.396654 0.000000 25 C 2.407926 2.782533 2.407446 1.384416 0.000000 26 C 8.019434 9.055893 9.010498 7.906695 6.701310 27 C 8.710621 9.615795 9.373423 8.157565 7.076348 28 C 10.091480 10.999044 10.737194 9.503196 8.444376 29 C 10.829605 11.836196 11.702595 10.525989 9.386845 30 C 10.289406 11.394239 11.422279 10.340488 9.114428 31 C 8.930745 10.057801 10.142674 9.109409 7.852634 32 H 7.748505 8.151294 7.826867 7.044422 6.582889 33 H 9.020297 9.952636 9.971058 9.050955 8.020786 34 H 5.125643 6.001327 5.830378 4.707224 3.532699 35 H 6.794501 8.060673 8.386916 7.530291 6.158580 36 H 2.929817 4.248297 5.263263 5.269921 4.273337 37 H 1.084300 2.132835 3.384504 3.864729 3.394568 38 H 2.146706 1.083867 2.151699 3.398587 3.866358 39 H 3.864563 3.398808 2.151047 1.083879 2.146604 40 H 3.387751 3.865443 3.390617 2.142935 1.082932 41 H 8.287186 9.077905 8.702689 7.433017 6.453055 42 H 11.907899 12.903898 12.743017 11.547194 10.429446 43 H 10.999883 12.156940 12.270448 11.237319 9.979043 44 H 7.031598 8.173728 8.474179 7.697761 6.475969 45 H 5.349062 6.434961 6.719178 5.995915 4.816080 46 H 6.457724 7.444882 7.324621 6.168884 4.938868 47 H 6.796297 7.952888 8.107337 7.141804 5.829143 48 H 7.839954 8.942203 8.942989 7.832088 6.550505 26 27 28 29 30 26 C 0.000000 27 C 1.391514 0.000000 28 C 2.401613 1.384206 0.000000 29 C 2.819035 2.426253 1.383715 0.000000 30 C 2.439834 2.785400 2.380335 1.389170 0.000000 31 C 1.392021 2.375725 2.716027 2.388276 1.381737 32 H 5.611099 5.565245 6.393864 7.183394 7.219611 33 H 3.042757 3.466333 3.851901 3.895602 3.512727 34 H 3.200701 3.615459 4.999274 5.878894 5.635982 35 H 2.748390 4.026715 4.977717 5.028591 4.074106 36 H 7.296501 8.323299 9.605079 10.016841 9.187259 37 H 8.320030 9.150108 10.514287 11.136928 10.472968 38 H 10.033032 10.637663 12.021248 12.827338 12.339103 39 H 8.129636 8.196840 9.492692 10.610110 10.565902 40 H 5.882786 6.142710 7.491850 8.486128 8.306152 41 H 2.144378 1.081201 2.145031 3.400279 3.866458 42 H 3.901649 3.398306 2.140403 1.082983 2.165458 43 H 3.404184 3.867986 3.379516 2.166303 1.083303 44 H 2.716118 3.950521 4.873492 4.922912 3.996121 45 H 3.453909 4.477320 5.691417 6.104962 5.400447 46 H 3.319561 3.663778 4.763800 5.475640 5.252276 47 H 4.012877 4.735700 5.661607 5.993363 5.440153 48 H 2.672650 3.195708 3.950227 4.277150 3.896926 31 32 33 34 35 31 C 0.000000 32 H 6.483943 0.000000 33 H 3.058028 4.158279 0.000000 34 H 4.434143 4.814133 4.817065 0.000000 35 H 2.805564 7.113623 4.799771 3.531275 0.000000 36 H 7.828610 8.693474 8.580079 5.281678 5.211906 37 H 9.094948 8.248323 9.230091 5.663477 6.806629 38 H 10.988982 8.918122 10.804198 7.026543 8.930655 39 H 9.408750 7.054769 9.294721 4.979335 8.067567 40 H 7.100172 6.208479 7.413923 2.736053 5.613551 41 H 3.363484 5.185975 4.004668 3.177903 4.516094 42 H 3.384169 7.961072 4.658026 6.930642 6.036828 43 H 2.129967 8.021373 4.066515 6.552393 4.538953 44 H 2.769767 5.161915 2.731060 3.613372 2.597061 45 H 4.082227 4.579204 3.808977 2.518551 3.043976 46 H 4.256902 7.273150 6.134737 2.689254 3.057133 47 H 4.447994 8.510547 6.798313 3.945972 2.525965 48 H 3.098755 7.810739 5.669995 3.788959 2.475723 36 37 38 39 40 36 H 0.000000 37 H 2.316689 0.000000 38 H 4.714113 2.460130 0.000000 39 H 6.282434 4.948541 4.291518 0.000000 40 H 4.739778 4.288344 4.949277 2.474888 0.000000 41 H 8.239570 8.838585 10.122341 7.367870 5.472375 42 H 11.080165 12.219804 13.899468 11.591238 9.509640 43 H 9.681035 11.097953 13.068791 11.517197 9.215165 44 H 6.043310 7.053016 8.983017 8.205611 6.031904 45 H 4.831165 5.465754 7.258930 6.560836 4.499839 46 H 5.806011 6.889764 8.470752 6.395715 4.056898 47 H 5.370633 6.979102 8.883917 7.560735 5.167586 48 H 6.700215 8.116092 9.932206 8.098429 5.710689 41 42 43 44 45 41 H 0.000000 42 H 4.279983 0.000000 43 H 4.949125 2.532332 0.000000 44 H 4.441461 5.919394 4.469408 0.000000 45 H 4.560386 7.160320 6.041333 1.774003 0.000000 46 H 3.499778 6.436993 6.087599 4.752850 4.375526 47 H 4.900845 6.914245 6.022169 4.939782 4.826479 48 H 3.547593 5.178784 4.598589 4.434794 4.737032 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771518 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338057 0.0735402 0.0655826 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1349404625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0938339162 Hartrees. 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-44707.chk" B after Tr= 0.000033 -0.000034 0.000034 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000115 -0.000000472 0.000000042 2 9 -0.000000053 0.000000409 0.000000198 3 9 -0.000000430 0.000000437 0.000000604 4 8 0.000000229 -0.000000838 -0.000000476 5 7 0.000000983 -0.000000622 0.000001367 6 7 0.000000161 0.000001271 0.000001347 7 7 -0.000000883 0.000000128 0.000001440 8 7 0.000001339 -0.000000396 -0.000000630 9 7 0.000002071 -0.000001026 0.000001559 10 6 -0.000000323 -0.000001219 -0.000000095 11 6 -0.000000512 0.000001265 -0.000002292 12 6 -0.000000988 0.000001371 -0.000000491 13 6 -0.000001075 -0.000000586 -0.000001945 14 6 -0.000000455 -0.000000389 0.000001570 15 6 0.000000575 -0.000000792 -0.000000359 16 6 -0.000000257 -0.000000770 0.000000317 17 6 0.000000818 -0.000000055 -0.000001934 18 6 -0.000000571 0.000000178 0.000000208 19 6 -0.000001827 0.000000738 -0.000000643 20 6 0.000000722 -0.000000145 -0.000000435 21 6 0.000000107 -0.000001329 -0.000001571 22 6 -0.000000979 0.000000651 0.000000174 23 6 -0.000000374 0.000000301 -0.000001520 24 6 -0.000000767 -0.000000168 -0.000000236 25 6 -0.000001011 0.000001207 0.000001218 26 6 0.000001535 -0.000000279 0.000000930 27 6 -0.000001195 -0.000000372 0.000002012 28 6 0.000001032 0.000000050 -0.000000837 29 6 0.000000372 0.000000872 0.000000271 30 6 0.000000127 -0.000000109 -0.000000666 31 6 -0.000000108 -0.000000097 0.000000060 32 1 -0.000000249 0.000000372 0.000000281 33 1 -0.000000367 0.000000384 0.000000221 34 1 0.000000544 0.000000004 0.000000914 35 1 0.000000163 0.000000287 -0.000000353 36 1 -0.000000454 -0.000000425 0.000000303 37 1 -0.000000314 0.000000048 0.000000052 38 1 -0.000000028 -0.000000157 0.000000133 39 1 0.000000218 0.000000269 0.000000338 40 1 0.000000047 -0.000000373 0.000000105 41 1 0.000000620 0.000000380 -0.000000152 42 1 0.000000742 0.000000105 -0.000000124 43 1 -0.000000425 -0.000000033 -0.000000027 44 1 -0.000000288 0.000000159 -0.000000609 45 1 0.000000182 -0.000000767 -0.000000118 46 1 0.000000236 0.000000196 -0.000000215 47 1 0.000000824 0.000000368 -0.000000218 48 1 0.000000401 -0.000000031 0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002292 RMS 0.000000769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002834 RMS 0.000000478 Search for a local minimum. Step number 192 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 192 DE= -5.67D-10 DEPred=-8.29D-10 R= 6.83D-01 Trust test= 6.83D-01 RLast= 4.37D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00224 0.00278 0.00338 0.00404 0.00483 Eigenvalues --- 0.00550 0.00775 0.00876 0.01095 0.01487 Eigenvalues --- 0.01556 0.01687 0.01725 0.01770 0.01837 Eigenvalues --- 0.01877 0.01921 0.02033 0.02107 0.02153 Eigenvalues --- 0.02169 0.02193 0.02208 0.02238 0.02302 Eigenvalues --- 0.02354 0.02438 0.02566 0.02704 0.02789 Eigenvalues --- 0.03236 0.03396 0.03567 0.04073 0.04409 Eigenvalues --- 0.04635 0.04760 0.04971 0.05259 0.05369 Eigenvalues --- 0.05490 0.05734 0.06019 0.06658 0.07336 Eigenvalues --- 0.07463 0.07947 0.08683 0.08858 0.10075 Eigenvalues --- 0.11690 0.12072 0.13188 0.14433 0.14558 Eigenvalues --- 0.14739 0.15025 0.15125 0.15299 0.15606 Eigenvalues --- 0.15714 0.15832 0.15950 0.16125 0.17090 Eigenvalues --- 0.17518 0.18655 0.19007 0.20049 0.20122 Eigenvalues --- 0.20889 0.21094 0.21655 0.21880 0.22282 Eigenvalues --- 0.22484 0.22583 0.22775 0.23090 0.23293 Eigenvalues --- 0.23593 0.24516 0.25160 0.25476 0.26252 Eigenvalues --- 0.26997 0.27665 0.28329 0.29808 0.30748 Eigenvalues --- 0.31340 0.31489 0.32623 0.33625 0.33712 Eigenvalues --- 0.34139 0.34383 0.34626 0.35127 0.35327 Eigenvalues --- 0.35540 0.35597 0.35696 0.35768 0.35875 Eigenvalues --- 0.36120 0.36218 0.36509 0.36955 0.37382 Eigenvalues --- 0.37845 0.38442 0.38449 0.39957 0.40645 Eigenvalues --- 0.41513 0.41819 0.42744 0.43340 0.43695 Eigenvalues --- 0.44288 0.45084 0.46631 0.46828 0.46928 Eigenvalues --- 0.47794 0.48267 0.49207 0.49741 0.52040 Eigenvalues --- 0.52616 0.53379 0.53579 0.54903 0.57062 Eigenvalues --- 0.61285 0.63148 1.27675 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 RFO step: Lambda=-1.89005338D-10. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24232969D-03 Quartic linear search produced a step of -0.21817. 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 3.28312 -0.00000 -0.00000 0.00000 -0.00000 3.28312 R2 3.25236 -0.00000 -0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 0.00000 -0.00000 0.00000 0.00000 2.56799 R4 2.53437 -0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 0.00000 0.00000 0.00000 0.00000 2.65095 R6 1.84004 0.00000 0.00000 -0.00000 0.00000 1.84004 R7 2.55414 0.00000 -0.00000 0.00000 -0.00000 2.55414 R8 2.54570 0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 0.00000 0.00000 0.00000 0.00000 2.72666 R10 2.48936 -0.00000 -0.00000 0.00000 0.00000 2.48936 R11 2.56827 0.00000 -0.00000 -0.00000 -0.00000 2.56826 R12 2.48546 -0.00000 0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 -0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 -0.00000 -0.00000 0.00000 -0.00000 2.60921 R15 2.18567 0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 0.00000 -0.00000 0.00000 -0.00000 2.04181 R17 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04205 R18 2.93058 0.00000 0.00000 0.00000 0.00000 2.93058 R19 2.06057 0.00000 0.00000 0.00000 0.00000 2.06057 R20 2.05880 0.00000 -0.00000 0.00000 0.00000 2.05881 R21 2.95057 -0.00000 0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 -0.00000 -0.00000 -0.00000 -0.00001 2.87829 R23 2.89797 -0.00000 0.00000 0.00000 0.00000 2.89797 R24 2.84359 -0.00000 -0.00000 -0.00000 -0.00000 2.84359 R25 2.06385 0.00000 -0.00000 0.00000 0.00000 2.06386 R26 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 -0.00000 0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78286 -0.00000 -0.00000 -0.00000 -0.00000 2.78286 R32 2.71120 0.00000 -0.00000 0.00000 0.00000 2.71120 R33 2.64195 -0.00000 -0.00000 -0.00000 -0.00000 2.64195 R34 2.64077 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 -0.00000 -0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R38 2.04821 0.00000 -0.00000 0.00000 0.00000 2.04821 R39 2.63929 -0.00000 -0.00000 0.00000 -0.00000 2.63929 R40 2.61617 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 0.00000 -0.00000 0.00000 0.00000 2.04824 R42 2.04644 -0.00000 0.00000 0.00000 0.00000 2.04645 R43 2.62958 -0.00000 -0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 0.00000 0.00000 0.00000 0.00000 2.63054 R45 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R46 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R47 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 0.00000 -0.00000 0.00000 2.62515 R49 2.04654 0.00000 0.00000 -0.00000 0.00000 2.04654 R50 2.61111 0.00000 -0.00000 0.00000 0.00000 2.61111 R51 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55984 -0.00000 -0.00000 -0.00000 -0.00000 1.55983 A2 1.87129 0.00000 0.00000 0.00000 0.00000 1.87129 A3 1.91139 0.00000 0.00000 0.00000 0.00000 1.91139 A4 2.10248 0.00000 -0.00000 0.00001 0.00000 2.10248 A5 2.26616 -0.00000 0.00000 -0.00001 -0.00000 2.26616 A6 1.78736 -0.00000 0.00000 -0.00000 -0.00000 1.78736 A7 1.78766 0.00000 0.00000 0.00000 0.00000 1.78767 A8 1.96260 -0.00000 -0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 0.00000 -0.00000 0.00000 -0.00000 2.00995 A10 2.12365 0.00000 -0.00000 -0.00000 -0.00000 2.12365 A11 2.14957 -0.00000 0.00000 -0.00000 0.00000 2.14957 A12 1.92836 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 0.00000 0.00000 -0.00000 -0.00000 2.14303 A14 2.21180 0.00000 0.00000 0.00000 0.00000 2.21180 A15 1.95291 0.00000 0.00000 0.00000 0.00000 1.95291 A16 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A17 1.85398 -0.00000 -0.00001 0.00001 0.00000 1.85398 A18 1.92479 -0.00000 0.00000 -0.00000 -0.00000 1.92479 A19 1.91806 -0.00000 -0.00001 -0.00000 -0.00001 1.91805 A20 1.90135 0.00000 0.00000 0.00001 0.00001 1.90136 A21 1.91807 0.00000 -0.00000 0.00000 -0.00000 1.91807 A22 1.92542 -0.00000 0.00000 -0.00000 0.00000 1.92542 A23 1.86601 0.00000 0.00000 -0.00000 -0.00000 1.86601 A24 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A25 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A26 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A27 1.93839 -0.00000 -0.00000 -0.00000 -0.00001 1.93838 A28 1.92829 0.00000 -0.00000 0.00000 0.00000 1.92829 A29 1.88523 -0.00000 -0.00000 0.00000 -0.00000 1.88523 A30 1.91051 -0.00000 -0.00000 -0.00000 -0.00000 1.91050 A31 1.90815 0.00000 0.00000 -0.00000 0.00000 1.90815 A32 1.89247 0.00000 0.00000 0.00000 0.00001 1.89248 A33 1.91399 0.00000 -0.00000 -0.00000 -0.00000 1.91398 A34 1.93145 -0.00000 -0.00000 -0.00000 -0.00000 1.93145 A35 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A36 1.90149 0.00000 -0.00000 0.00000 0.00000 1.90150 A37 1.89358 0.00000 -0.00000 0.00000 0.00000 1.89358 A38 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A39 1.98376 0.00000 0.00000 0.00000 0.00000 1.98376 A40 2.13780 0.00000 0.00000 -0.00000 0.00000 2.13780 A41 2.16148 -0.00000 -0.00000 -0.00000 -0.00000 2.16148 A42 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A43 2.11514 -0.00000 0.00000 0.00000 0.00000 2.11514 A44 2.23918 -0.00000 -0.00000 -0.00000 -0.00000 2.23918 A45 1.98987 0.00000 0.00000 0.00000 0.00000 1.98987 A46 2.08302 -0.00000 -0.00000 -0.00000 -0.00000 2.08302 A47 2.21023 0.00000 0.00000 0.00000 0.00000 2.21023 A48 2.11537 0.00000 0.00000 0.00000 0.00000 2.11537 A49 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A50 2.07588 0.00000 0.00000 0.00000 0.00000 2.07588 A51 2.10804 0.00000 -0.00000 0.00000 0.00000 2.10804 A52 2.09622 0.00000 -0.00000 -0.00000 -0.00000 2.09622 A53 2.07874 -0.00000 0.00000 -0.00000 -0.00000 2.07874 A54 2.09142 -0.00000 -0.00000 -0.00000 -0.00000 2.09142 A55 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A56 2.08960 -0.00000 -0.00000 -0.00000 -0.00000 2.08959 A57 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A58 2.09751 -0.00000 -0.00000 -0.00000 -0.00000 2.09750 A59 2.09166 -0.00000 0.00000 0.00000 0.00000 2.09166 A60 2.09290 -0.00000 -0.00000 -0.00000 -0.00000 2.09290 A61 2.08973 -0.00000 -0.00000 -0.00000 -0.00000 2.08973 A62 2.10055 0.00000 0.00000 0.00000 0.00000 2.10055 A63 2.10640 0.00000 0.00000 0.00000 0.00000 2.10640 A64 2.08099 0.00000 0.00000 0.00000 0.00000 2.08100 A65 2.09578 -0.00000 -0.00000 -0.00000 -0.00000 2.09578 A66 2.10508 -0.00000 0.00000 -0.00000 -0.00000 2.10508 A67 2.13234 0.00000 -0.00000 0.00000 -0.00000 2.13234 A68 2.04530 0.00000 0.00000 -0.00000 0.00000 2.04530 A69 2.09118 -0.00000 -0.00000 -0.00000 -0.00000 2.09118 A70 2.09000 0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10195 -0.00000 -0.00000 -0.00000 -0.00000 2.10194 A72 2.07174 -0.00000 0.00000 -0.00000 -0.00000 2.07174 A73 2.07411 -0.00000 -0.00000 -0.00000 -0.00000 2.07411 A74 2.13734 0.00000 0.00000 0.00000 0.00000 2.13734 A75 2.06441 -0.00000 -0.00000 0.00000 0.00000 2.06441 A76 2.09257 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0.00000 -3.13030 D28 0.01278 -0.00000 0.00000 -0.00000 -0.00000 0.01278 D29 -3.13988 -0.00000 0.00000 -0.00001 -0.00001 -3.13989 D30 0.88830 -0.00000 0.00000 -0.00000 0.00000 0.88830 D31 3.01118 -0.00000 0.00000 -0.00000 0.00000 3.01118 D32 -1.15368 0.00000 0.00001 -0.00000 0.00000 -1.15367 D33 3.01985 -0.00000 0.00001 -0.00001 0.00000 3.01985 D34 -1.14045 -0.00000 0.00001 -0.00001 0.00000 -1.14045 D35 0.97788 0.00000 0.00001 -0.00001 0.00000 0.97788 D36 -1.16693 0.00000 0.00001 -0.00001 0.00001 -1.16692 D37 0.95596 -0.00000 0.00001 -0.00001 0.00001 0.95597 D38 3.07429 0.00000 0.00002 -0.00001 0.00001 3.07430 D39 -1.01743 0.00000 0.00001 -0.00000 0.00000 -1.01743 D40 1.10610 -0.00000 0.00000 -0.00001 -0.00001 1.10609 D41 -3.10976 0.00000 0.00000 -0.00000 0.00000 -3.10976 D42 -3.13592 -0.00000 0.00001 -0.00001 0.00000 -3.13592 D43 -1.01239 -0.00000 0.00001 -0.00001 -0.00001 -1.01240 D44 1.05493 -0.00000 0.00001 -0.00000 0.00000 1.05494 D45 1.04181 0.00000 0.00001 -0.00000 0.00000 1.04181 D46 -3.11785 -0.00000 0.00000 -0.00001 -0.00001 -3.11785 D47 -1.05052 0.00000 0.00000 -0.00000 0.00000 -1.05052 D48 -0.03147 0.00000 0.00000 0.00001 0.00001 -0.03146 D49 -3.13955 0.00000 0.00000 0.00001 0.00001 -3.13954 D50 2.04318 0.00000 -0.00000 0.00001 0.00001 2.04319 D51 -1.06491 0.00000 -0.00000 0.00001 0.00001 -1.06490 D52 -2.12679 0.00000 0.00000 0.00001 0.00001 -2.12678 D53 1.04831 0.00000 -0.00000 0.00001 0.00001 1.04832 D54 0.99091 -0.00000 0.00001 -0.00001 0.00000 0.99092 D55 3.08910 0.00000 0.00001 -0.00001 0.00000 3.08911 D56 -1.09655 0.00000 0.00001 -0.00001 0.00001 -1.09655 D57 -1.14297 0.00000 0.00002 -0.00001 0.00001 -1.14296 D58 0.95522 0.00000 0.00001 -0.00001 0.00001 0.95523 D59 3.05275 0.00000 0.00002 -0.00001 0.00001 3.05276 D60 3.06955 -0.00000 0.00001 -0.00001 -0.00000 3.06955 D61 -1.11544 -0.00000 0.00001 -0.00001 -0.00000 -1.11545 D62 0.98208 -0.00000 0.00001 -0.00001 0.00000 0.98208 D63 2.39220 0.00000 -0.00001 0.00000 -0.00001 2.39219 D64 -0.76856 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0.00001 0.00001 0.00323 D101 -3.11104 0.00000 -0.00000 0.00001 0.00001 -3.11103 D102 0.01925 -0.00000 -0.00000 0.00000 -0.00000 0.01924 D103 -0.00133 0.00000 0.00000 0.00001 0.00001 -0.00132 D104 3.12895 -0.00000 -0.00000 -0.00000 -0.00000 3.12895 D105 -0.02425 0.00000 0.00000 -0.00000 0.00000 -0.02424 D106 3.10848 -0.00000 0.00000 -0.00001 -0.00000 3.10847 D107 -3.13342 0.00000 -0.00000 0.00000 0.00000 -3.13342 D108 -0.00070 0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D109 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D110 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D111 0.01219 0.00000 0.00000 0.00001 0.00001 0.01220 D112 -3.12775 0.00000 0.00000 0.00001 0.00001 -3.12774 D113 -3.14141 -0.00000 -0.00000 -0.00000 -0.00001 -3.14142 D114 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00177 D115 -0.00148 -0.00000 -0.00000 -0.00000 -0.00001 -0.00148 D116 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13816 D117 -0.00056 0.00000 0.00000 0.00001 0.00001 -0.00055 D118 3.14122 0.00000 0.00001 -0.00000 0.00001 3.14122 D119 -3.14016 0.00000 -0.00000 0.00001 0.00000 -3.14016 D120 0.00162 -0.00000 0.00000 -0.00000 0.00000 0.00162 D121 3.13451 -0.00000 -0.00000 -0.00001 -0.00001 3.13450 D122 0.00166 -0.00000 -0.00000 -0.00000 -0.00001 0.00165 D123 -0.00726 -0.00000 -0.00000 -0.00000 -0.00001 -0.00727 D124 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14011 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.418840D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003745 7.876486 6.631074 2 9 0 -2.037003 10.798973 2.859974 3 9 0 2.342044 9.516954 -0.057542 4 8 0 1.068430 8.394002 4.422441 5 7 0 1.132571 11.116129 5.112517 6 7 0 2.111706 10.809776 5.992429 7 7 0 2.806437 12.409966 4.556632 8 7 0 -0.505593 7.375507 6.475068 9 7 0 3.789883 4.382642 12.017849 10 6 0 3.088151 11.611691 5.619861 11 6 0 1.571735 12.064836 4.262904 12 6 0 -0.112488 10.386961 5.120443 13 6 0 -0.073883 9.166367 4.164600 14 6 0 -1.363310 8.305002 4.347138 15 6 0 -1.347248 7.085094 3.417990 16 6 0 -1.492535 7.846458 5.774497 17 6 0 -2.215690 7.206445 8.006616 18 6 0 -0.890204 7.013112 7.750674 19 6 0 3.003236 4.831848 11.298725 20 6 0 0.112391 6.461248 8.677427 21 6 0 -0.129343 6.399479 10.053041 22 6 0 0.812287 5.864712 10.914078 23 6 0 2.024234 5.386523 10.408626 24 6 0 2.280155 5.453549 9.037257 25 6 0 1.330325 5.986984 8.182930 26 6 0 0.038767 9.658082 2.727439 27 6 0 1.154990 9.346299 1.957279 28 6 0 1.257114 9.832054 0.665133 29 6 0 0.283174 10.631320 0.093044 30 6 0 -0.835647 10.950728 0.852001 31 6 0 -0.934577 10.461738 2.140528 32 1 0 4.037388 11.627575 6.135739 33 1 0 0.962404 12.462175 3.463809 34 1 0 0.964550 8.014184 5.312979 35 1 0 -2.224905 8.931471 4.106366 36 1 0 -2.763564 6.975377 8.907153 37 1 0 -1.054930 6.790411 10.460680 38 1 0 0.620354 5.822197 11.979969 39 1 0 3.222273 5.085593 8.647619 40 1 0 1.524142 6.036159 7.118619 41 1 0 1.941959 8.734587 2.376185 42 1 0 0.407206 10.991246 -0.920820 43 1 0 -1.632898 11.572135 0.462398 44 1 0 -0.927993 11.056608 4.845643 45 1 0 -0.261607 10.050345 6.145824 46 1 0 -0.449643 6.493820 3.603996 47 1 0 -2.225873 6.459159 3.588496 48 1 0 -1.344593 7.399005 2.372637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867928 0.000000 3 F 8.718153 5.415859 0.000000 4 O 4.661384 4.227163 4.790967 0.000000 5 N 5.469041 3.901376 5.545241 2.808967 0.000000 6 N 5.931265 5.198479 6.190848 3.064189 1.351593 7 N 7.655976 5.378927 5.465874 4.377972 2.187430 8 N 2.552662 5.209054 7.441090 2.779956 4.304925 9 N 9.347603 12.609068 13.201230 9.010412 10.004237 10 C 7.217029 5.877473 6.097336 3.983292 2.080211 11 C 6.639693 4.073525 5.074577 3.708610 1.347128 12 C 4.116292 2.997204 5.795962 2.419434 1.442886 13 C 4.041211 2.867279 4.877099 1.402823 2.481057 14 C 2.844472 2.980841 5.882150 2.434533 3.836360 15 C 3.700567 3.818382 5.621756 2.925349 5.026944 16 C 1.737350 4.184285 7.176854 2.947270 4.245014 17 C 1.721076 6.279022 9.546834 5.004203 5.905276 18 C 2.542828 6.290218 8.813903 4.101248 5.280742 19 C 8.193937 11.498831 12.302528 7.982211 9.014474 20 C 3.987576 7.568257 9.518843 4.770162 5.951240 21 C 4.706760 8.644937 10.865095 6.092326 6.946077 22 C 6.078935 9.865799 11.664282 6.971676 7.831863 23 C 6.763904 10.137575 11.256204 6.767045 7.853166 24 C 6.291259 9.239602 9.961448 5.604557 6.984651 25 C 4.976207 7.926412 9.021621 4.472538 5.981193 26 C 5.260165 2.372345 3.616783 2.351837 3.001816 27 C 6.426492 3.621317 2.344723 2.644123 3.617779 28 C 7.587597 4.074735 1.341127 4.027526 4.630722 29 C 7.819130 3.614862 2.345940 4.936183 5.113865 30 C 6.895601 2.344833 3.602874 4.786482 4.696087 31 C 5.579426 1.358924 4.057138 3.673513 3.678865 32 H 7.993347 6.950931 6.759115 4.712334 3.121943 33 H 6.840355 3.482427 4.793500 4.180939 2.135190 34 H 4.183743 4.773008 5.744415 0.973709 3.112953 35 H 2.844949 2.253080 6.207894 3.351841 4.130098 36 H 2.459719 7.191395 10.625093 6.067068 6.835566 37 H 4.432079 8.648918 11.384483 6.598522 7.218022 38 H 6.779740 10.723999 12.708938 7.995697 8.686194 39 H 7.114692 9.685016 9.807731 5.782451 7.295969 40 H 4.911850 7.314521 8.017617 3.610605 5.475753 41 H 6.580305 4.508645 2.587508 2.250825 3.716767 42 H 8.852538 4.506166 2.581160 5.977737 6.078068 43 H 7.320493 2.551362 4.504917 5.751491 5.429490 44 H 4.196391 2.288922 6.091379 3.354740 2.078626 45 H 3.532769 3.809106 6.748722 2.735419 2.036504 46 H 4.195046 4.648400 5.508150 2.566143 5.113196 47 H 3.445459 4.404589 6.596178 3.910436 5.940467 48 H 4.595113 3.503814 4.897221 3.318794 5.240256 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344813 6.324217 0.000000 9 N 8.968278 11.003402 7.624354 0.000000 10 C 1.317315 1.359067 5.620643 9.679144 0.000000 11 C 2.204088 1.315249 5.585586 11.138916 2.084752 12 C 2.426144 3.595908 3.325416 9.942563 3.463160 13 C 3.289157 4.355555 2.954965 9.974279 4.253922 14 C 4.588748 5.855032 2.475424 10.038930 5.689422 15 C 5.697838 6.848640 3.184093 10.375497 6.709030 16 C 4.671114 6.386702 1.298710 8.881520 5.931575 17 C 5.980577 8.012539 2.301880 7.754402 7.296131 18 C 5.149519 7.279635 1.380734 6.857942 6.443182 19 C 8.042837 10.145069 6.484578 1.156607 8.844375 20 C 5.487820 7.721792 2.463363 5.385441 6.688118 21 C 6.400124 8.657671 3.727745 4.825810 7.561250 22 C 7.096815 9.339920 4.870741 3.504415 8.138554 23 C 6.994435 9.175316 5.082220 2.591311 7.925712 24 C 6.163483 8.291243 4.244894 3.508568 7.089017 25 C 5.354267 7.522210 2.866249 4.830108 6.426243 26 C 4.035299 4.310314 4.421674 11.323112 4.634807 27 C 4.397670 4.343957 5.201151 11.523698 4.720553 28 C 5.483280 4.918312 6.549588 12.845045 5.573970 29 C 6.178844 5.427159 7.207822 13.912008 6.274929 30 C 5.927121 5.396150 6.671584 13.755416 6.210117 31 C 4.923222 4.860899 5.338266 12.523474 5.441553 32 H 2.097042 2.149641 6.231686 9.335391 1.080478 33 H 3.231909 2.144165 6.090721 12.101450 3.144946 34 H 3.097250 4.825713 1.979818 8.131783 4.188785 35 H 5.088365 6.133276 3.314786 10.929825 6.140262 36 H 6.853211 8.915532 3.342690 7.703660 8.157467 37 H 6.793243 9.019276 4.065614 5.629772 7.990206 38 H 7.934148 10.162853 5.829620 3.481331 8.947582 39 H 6.407001 8.399734 4.884738 3.489236 7.195503 40 H 4.939732 6.988095 2.515519 5.645366 5.981552 41 H 4.172822 4.360055 4.963713 10.738525 4.484743 42 H 7.122589 6.145857 8.282870 14.917283 7.095980 43 H 6.721941 6.096918 7.418538 14.650045 6.992088 44 H 3.258192 3.982595 4.047710 10.873855 4.127583 45 H 2.496574 4.184045 2.706047 9.111427 3.733004 46 H 5.558111 6.819850 3.003923 9.655237 6.540054 47 H 6.597072 7.853249 3.483009 10.561971 7.675538 48 H 6.056588 6.863717 4.187411 11.335405 6.923901 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334492 1.550798 0.000000 14 C 4.770527 2.548942 1.561375 0.000000 15 C 5.833710 3.914755 2.551585 1.533542 0.000000 16 C 5.428570 2.964198 2.519227 1.504764 2.480707 17 C 7.208601 4.782168 4.815571 3.914736 4.671660 18 C 6.614045 4.348081 4.261785 3.671085 4.357318 19 C 10.191569 8.873454 8.896767 8.913702 9.279538 20 C 7.281339 5.302256 5.264786 4.932395 5.493761 21 C 8.277416 6.342776 6.506342 6.140929 6.780654 22 C 9.124495 7.407574 7.565823 7.335730 7.895838 23 C 9.087052 7.585172 7.594550 7.532238 7.944875 24 C 8.185684 6.738303 6.562721 6.588083 6.884487 25 C 7.236378 5.551606 5.312933 5.228974 5.574935 26 C 3.240387 2.506115 1.523123 2.533786 3.003026 27 C 3.588875 3.563016 2.532740 3.624578 3.675313 28 C 4.245969 4.693988 3.802757 4.770291 4.680461 29 C 4.593809 5.048861 4.341790 5.120545 5.127305 30 C 4.320993 4.365821 3.838951 4.415233 4.667887 31 C 3.654586 3.092138 2.552576 3.115197 3.633721 32 H 3.127004 4.448756 5.181263 6.588332 7.550801 33 H 1.080609 2.864672 3.525244 4.844719 5.852315 34 H 4.228370 2.612882 1.929934 2.536997 3.130272 35 H 4.925135 2.758461 2.164593 1.092145 2.157140 36 H 8.140422 5.745109 5.875937 4.952005 5.670000 37 H 8.551687 6.507034 6.800606 6.305908 7.054911 38 H 9.971397 8.272074 8.529093 8.267971 8.875463 39 H 8.405941 7.187914 6.900350 7.063024 7.226863 40 H 6.671006 5.059718 4.591091 4.600666 4.799979 41 H 3.845430 3.805528 2.729190 3.872209 3.824273 42 H 5.420306 6.093612 5.424309 6.172684 6.096016 43 H 4.995625 5.041197 4.682365 5.083114 5.380582 44 H 2.757670 1.090408 2.183194 2.830079 4.241096 45 H 3.311299 1.089473 2.177591 2.737744 4.172818 46 H 5.962914 4.191638 2.756444 2.160423 1.090824 47 H 6.804429 4.716024 3.505985 2.174095 1.092176 48 H 5.817908 4.242216 2.819469 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432062 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734140 6.611647 5.701355 0.000000 20 C 3.594662 2.534810 1.472624 4.228846 0.000000 21 C 4.717836 3.031813 2.501269 3.717829 1.398058 22 C 5.971165 4.407065 3.771528 2.452554 2.418330 23 C 6.316177 5.201800 4.266667 1.434707 2.794142 24 C 5.532161 4.934317 3.760147 2.454302 2.417465 25 C 4.150510 3.753983 2.484055 3.720369 1.397432 26 C 3.861532 6.242020 5.752542 10.273634 6.754815 27 C 4.881605 7.248099 6.571910 10.538449 7.387213 28 C 6.132598 8.535313 7.922266 11.879575 8.767530 29 C 6.571720 8.977678 8.550294 12.907358 9.545171 30 C 5.856532 8.192234 7.943519 12.700857 9.071466 31 C 4.511844 6.830020 6.585494 11.448782 7.735057 32 H 6.708755 7.883372 6.941358 8.596965 6.968265 33 H 5.715842 7.639377 7.176465 11.125322 7.994714 34 H 2.505673 4.245239 3.222517 7.079030 3.802275 35 H 2.120443 4.264710 4.329262 9.791343 5.697328 36 H 3.491108 1.079132 2.201896 6.600782 2.930566 37 H 4.823593 2.746430 2.724126 4.583339 2.156612 38 H 6.860744 5.074132 4.646181 2.668897 3.401940 39 H 6.173056 5.871996 4.629504 2.672214 3.400689 40 H 3.766190 4.018015 2.680111 4.594711 2.145606 41 H 4.912539 7.164008 6.314250 9.796397 6.944137 42 H 7.637145 10.045070 9.628273 13.928203 10.617634 43 H 6.489898 8.735796 8.628746 13.577599 9.831272 44 H 3.389181 5.145258 4.979006 9.790019 6.073080 45 H 2.551507 3.920300 3.492200 8.027721 4.408004 46 H 2.761943 4.796855 4.202225 8.596127 5.104571 47 H 2.690907 4.480885 4.406200 9.457238 5.600420 48 H 3.434348 5.704174 5.410976 10.255192 6.538544 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780699 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019426 9.055885 9.010490 7.906688 6.701303 27 C 8.710604 9.615776 9.373403 8.157548 7.076332 28 C 10.091465 10.999025 10.737173 9.503178 8.444359 29 C 10.829597 11.836185 11.702582 10.525977 9.386833 30 C 10.289406 11.394238 11.422276 10.340485 9.114424 31 C 8.930745 10.057801 10.142673 9.109409 7.852632 32 H 7.748541 8.151343 7.826946 7.044521 6.582967 33 H 9.020320 9.952666 9.971099 9.051001 8.020821 34 H 5.125628 6.001311 5.830365 4.707220 3.532698 35 H 6.794505 8.060675 8.386914 7.530285 6.158574 36 H 2.929818 4.248298 5.263259 5.269914 4.273330 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146707 1.083867 2.151699 3.398587 3.866357 39 H 3.864562 3.398808 2.151046 1.083880 2.146604 40 H 3.387750 3.865442 3.390615 2.142933 1.082932 41 H 8.287167 9.077883 8.702667 7.432998 6.453038 42 H 11.907890 12.903886 12.743001 11.547179 10.429433 43 H 10.999885 12.156942 12.270447 11.237317 9.979039 44 H 7.031620 8.173755 8.474214 7.697799 6.476000 45 H 5.349080 6.434984 6.719210 5.995954 4.816113 46 H 6.457684 7.444834 7.324560 6.168816 4.938807 47 H 6.796274 7.952857 8.107289 7.141746 5.829092 48 H 7.839929 8.942169 8.942941 7.832034 6.550457 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383716 0.000000 30 C 2.439837 2.785403 2.380335 1.389171 0.000000 31 C 1.392022 2.375726 2.716026 2.388276 1.381739 32 H 5.611095 5.565246 6.393853 7.183370 7.219590 33 H 3.042742 3.466324 3.851879 3.895566 3.512691 34 H 3.200702 3.615456 4.999272 5.878894 5.635985 35 H 2.748384 4.026705 4.977710 5.028588 4.074106 36 H 7.296495 8.323286 9.605069 10.016838 9.187261 37 H 8.320020 9.150090 10.514271 11.136919 10.472967 38 H 10.033024 10.637643 12.021228 12.827327 12.339102 39 H 8.129631 8.196825 9.492673 10.610097 10.565898 40 H 5.882782 6.142697 7.491836 8.486118 8.306148 41 H 2.144379 1.081201 2.145029 3.400279 3.866461 42 H 3.901650 3.398307 2.140401 1.082983 2.165460 43 H 3.404185 3.867988 3.379519 2.166307 1.083303 44 H 2.716117 3.950522 4.873488 4.922905 3.996113 45 H 3.453904 4.477313 5.691409 6.104954 5.400442 46 H 3.319556 3.663764 4.763795 5.475647 5.252286 47 H 4.012869 4.735682 5.661596 5.993365 5.440159 48 H 2.672639 3.195684 3.950213 4.277152 3.896935 31 32 33 34 35 31 C 0.000000 32 H 6.483928 0.000000 33 H 3.057999 4.158280 0.000000 34 H 4.434146 4.814132 4.817059 0.000000 35 H 2.805563 7.113624 4.799759 3.531282 0.000000 36 H 7.828609 8.693483 8.580081 5.281671 5.211911 37 H 9.094947 8.248332 9.230100 5.663457 6.806635 38 H 10.988983 8.918159 10.804225 7.026524 8.930661 39 H 9.408750 7.054891 9.294776 4.979336 8.067559 40 H 7.100171 6.208574 7.413964 2.736067 5.613542 41 H 3.363487 5.185985 4.004668 3.177902 4.516088 42 H 3.384171 7.961040 4.657987 6.930641 6.036828 43 H 2.129966 8.021347 4.066476 6.552396 4.538952 44 H 2.769759 5.161914 2.731059 3.613374 2.597060 45 H 4.082221 4.579205 3.808980 2.518540 3.043979 46 H 4.256908 7.273144 6.134720 2.689251 3.057134 47 H 4.447999 8.510547 6.798298 3.945978 2.525968 48 H 3.098761 7.810727 5.669972 3.788957 2.475725 36 37 38 39 40 36 H 0.000000 37 H 2.316698 0.000000 38 H 4.714119 2.460133 0.000000 39 H 6.282427 4.948541 4.291517 0.000000 40 H 4.739769 4.288342 4.949276 2.474887 0.000000 41 H 8.239558 8.838564 10.122317 7.367852 5.472363 42 H 11.080165 12.219796 13.899455 11.591220 9.509628 43 H 9.681038 11.097954 13.068794 11.517194 9.215162 44 H 6.043314 7.053027 8.983042 8.205654 6.031940 45 H 4.831165 5.465758 7.258948 6.560881 4.499880 46 H 5.805997 6.889736 8.470708 6.395640 4.056829 47 H 5.370634 6.979094 8.883893 7.560668 5.167524 48 H 6.700212 8.116078 9.932178 8.098367 5.710633 41 42 43 44 45 41 H 0.000000 42 H 4.279980 0.000000 43 H 4.949128 2.532340 0.000000 44 H 4.441467 5.919386 4.469396 0.000000 45 H 4.560383 7.160312 6.041326 1.774009 0.000000 46 H 3.499760 6.437002 6.087611 4.752846 4.375513 47 H 4.900825 6.914250 6.022178 4.939783 4.826477 48 H 3.547565 5.178790 4.598603 4.434792 4.737024 46 47 48 46 H 0.000000 47 H 1.776635 0.000000 48 H 1.771027 1.771518 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338054 0.0735401 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1355953828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0944887695 Hartrees. 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-44707.chk" B after Tr= -0.000031 0.000011 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000768 -0.000000464 -0.000000098 2 9 0.000000249 -0.000000236 -0.000000337 3 9 0.000000688 0.000000232 -0.000000079 4 8 -0.000000210 -0.000000102 -0.000000278 5 7 -0.000000307 -0.000000107 -0.000000289 6 7 0.000000276 0.000000470 0.000000092 7 7 0.000000736 0.000000806 -0.000000184 8 7 -0.000000522 0.000000229 -0.000000405 9 7 0.000000489 -0.000000430 0.000000830 10 6 -0.000000755 -0.000000693 0.000001062 11 6 -0.000001552 0.000000054 0.000000928 12 6 -0.000000405 0.000000476 -0.000000114 13 6 0.000000606 -0.000000450 -0.000000043 14 6 -0.000000098 -0.000000748 0.000000261 15 6 0.000000418 0.000000066 0.000000124 16 6 -0.000000061 0.000000050 -0.000000586 17 6 -0.000000232 -0.000000296 0.000000016 18 6 -0.000000392 -0.000000146 -0.000000282 19 6 -0.000001295 0.000001014 -0.000000858 20 6 0.000000087 -0.000000421 -0.000000461 21 6 -0.000000092 0.000000149 0.000000129 22 6 0.000000132 -0.000000427 0.000000205 23 6 0.000000280 -0.000000297 0.000000134 24 6 0.000000020 0.000000302 0.000000349 25 6 0.000000122 -0.000000226 -0.000000074 26 6 0.000000448 0.000000368 -0.000000154 27 6 -0.000000126 0.000000352 0.000000547 28 6 -0.000000295 0.000000475 0.000000097 29 6 0.000000228 0.000000020 0.000000220 30 6 0.000000272 -0.000000158 0.000000692 31 6 0.000000242 0.000000099 -0.000000369 32 1 -0.000000065 0.000000406 0.000000309 33 1 -0.000000111 0.000000261 -0.000000034 34 1 0.000000087 0.000000090 0.000000051 35 1 0.000000061 -0.000000206 0.000000026 36 1 -0.000000215 -0.000000425 -0.000000370 37 1 -0.000000396 -0.000000361 -0.000000098 38 1 -0.000000307 -0.000000222 -0.000000157 39 1 -0.000000099 0.000000269 0.000000247 40 1 -0.000000004 0.000000154 0.000000179 41 1 0.000000171 0.000000220 0.000000047 42 1 0.000000379 0.000000224 -0.000000088 43 1 0.000000102 -0.000000054 -0.000000198 44 1 -0.000000089 -0.000000253 0.000000159 45 1 -0.000000190 0.000000145 -0.000000273 46 1 0.000000140 -0.000000002 -0.000000285 47 1 0.000000539 -0.000000061 -0.000000289 48 1 0.000000276 -0.000000143 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001552 RMS 0.000000394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001072 RMS 0.000000218 Search for a local minimum. Step number 193 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 192 193 DE= -1.25D-10 DEPred=-1.42D-10 R= 8.78D-01 Trust test= 8.78D-01 RLast= 9.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00002 0.00244 0.00307 0.00426 0.00507 Eigenvalues --- 0.00724 0.00831 0.01049 0.01149 0.01535 Eigenvalues --- 0.01630 0.01704 0.01775 0.01791 0.01915 Eigenvalues --- 0.01934 0.02001 0.02087 0.02137 0.02153 Eigenvalues --- 0.02184 0.02212 0.02225 0.02238 0.02348 Eigenvalues --- 0.02448 0.02554 0.02723 0.02754 0.02879 Eigenvalues --- 0.03288 0.03457 0.03734 0.04274 0.04472 Eigenvalues --- 0.04641 0.04762 0.05153 0.05350 0.05388 Eigenvalues --- 0.05646 0.05863 0.06205 0.06920 0.07341 Eigenvalues --- 0.07429 0.07903 0.08708 0.09107 0.11273 Eigenvalues --- 0.11572 0.12455 0.12899 0.14360 0.14498 Eigenvalues --- 0.14659 0.14810 0.15202 0.15403 0.15563 Eigenvalues --- 0.15728 0.15860 0.15985 0.16106 0.16461 Eigenvalues --- 0.17483 0.18553 0.18809 0.19246 0.19955 Eigenvalues --- 0.20905 0.21117 0.21834 0.22000 0.22331 Eigenvalues --- 0.22511 0.22681 0.22903 0.23080 0.23311 Eigenvalues --- 0.23534 0.24233 0.25046 0.25590 0.26532 Eigenvalues --- 0.26978 0.27386 0.28215 0.29800 0.30899 Eigenvalues --- 0.31373 0.31718 0.32623 0.33463 0.33651 Eigenvalues --- 0.34090 0.34146 0.34610 0.34940 0.35321 Eigenvalues --- 0.35456 0.35570 0.35741 0.35768 0.35867 Eigenvalues --- 0.36105 0.36222 0.36532 0.37137 0.37498 Eigenvalues --- 0.37872 0.38285 0.38633 0.39640 0.40387 Eigenvalues --- 0.40918 0.41743 0.42767 0.43893 0.44130 Eigenvalues --- 0.44287 0.45095 0.46192 0.46719 0.47131 Eigenvalues --- 0.47806 0.47938 0.48840 0.49845 0.51685 Eigenvalues --- 0.52440 0.53074 0.53760 0.55042 0.56811 Eigenvalues --- 0.62062 0.64097 1.29654 Eigenvalue 1 is 1.91D-05 Eigenvector: D73 D63 D65 D74 D75 1 0.29961 0.27768 0.27432 0.26189 0.25956 D67 D76 D17 D64 D19 1 0.23552 0.22184 -0.16618 0.16564 -0.16320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 RFO step: Lambda=-5.24888208D-11. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.20009. Iteration 1 RMS(Cart)= 0.00015117 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 3.28312 -0.00000 0.00000 0.00001 0.00001 3.28312 R2 3.25236 -0.00000 0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 -0.00000 -0.00000 0.00000 0.00000 2.56800 R4 2.53436 0.00000 0.00000 -0.00001 -0.00000 2.53436 R5 2.65095 -0.00000 -0.00000 0.00001 0.00001 2.65096 R6 1.84004 -0.00000 -0.00000 0.00000 0.00000 1.84004 R7 2.55414 0.00000 0.00000 0.00000 0.00000 2.55415 R8 2.54570 -0.00000 -0.00000 0.00000 0.00000 2.54570 R9 2.72666 -0.00000 -0.00000 0.00000 0.00000 2.72666 R10 2.48936 -0.00000 -0.00000 0.00000 0.00000 2.48937 R11 2.56826 0.00000 0.00000 -0.00000 -0.00000 2.56826 R12 2.48546 0.00000 0.00000 -0.00001 -0.00001 2.48545 R13 2.45421 -0.00000 -0.00000 -0.00000 -0.00000 2.45421 R14 2.60921 0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 0.00000 -0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R18 2.93058 0.00000 -0.00000 -0.00000 -0.00000 2.93058 R19 2.06057 -0.00000 -0.00000 0.00000 0.00000 2.06058 R20 2.05881 -0.00000 -0.00000 0.00001 0.00001 2.05881 R21 2.95057 0.00000 0.00000 -0.00001 -0.00001 2.95056 R22 2.87829 0.00000 0.00000 -0.00000 -0.00000 2.87828 R23 2.89797 -0.00000 -0.00000 0.00000 0.00000 2.89798 R24 2.84359 -0.00000 0.00000 -0.00000 -0.00000 2.84359 R25 2.06386 -0.00000 -0.00000 0.00000 0.00000 2.06386 R26 2.06136 -0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 -0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 0.00000 0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 -0.00000 0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 -0.00000 -0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 0.00000 0.00000 -0.00000 -0.00000 2.78286 R32 2.71120 -0.00000 -0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 0.00000 0.00000 -0.00000 -0.00000 2.64194 R34 2.64076 -0.00000 0.00000 0.00000 0.00000 2.64077 R35 2.61441 0.00000 0.00000 -0.00000 -0.00000 2.61440 R36 2.04903 0.00000 -0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 -0.00000 -0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 0.00000 -0.00000 -0.00000 2.63929 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61617 R41 2.04824 -0.00000 -0.00000 0.00000 0.00000 2.04824 R42 2.04645 -0.00000 -0.00000 0.00000 0.00000 2.04645 R43 2.62958 -0.00000 0.00000 0.00001 0.00001 2.62959 R44 2.63054 -0.00000 -0.00000 0.00000 0.00000 2.63054 R45 2.61577 0.00000 -0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 -0.00000 -0.00000 0.00000 0.00000 2.04317 R47 2.61484 -0.00000 -0.00000 0.00000 0.00000 2.61485 R48 2.62515 -0.00000 -0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 0.00001 0.00000 2.61111 R51 2.04715 0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 0.00000 0.00000 -0.00001 -0.00001 1.55983 A2 1.87129 0.00000 -0.00000 0.00000 0.00000 1.87130 A3 1.91139 -0.00000 -0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 -0.00000 -0.00000 0.00000 0.00000 2.10248 A5 2.26616 0.00000 0.00000 -0.00000 -0.00000 2.26615 A6 1.78736 0.00000 0.00000 -0.00000 -0.00000 1.78735 A7 1.78767 -0.00000 -0.00000 0.00000 0.00000 1.78767 A8 1.96260 0.00000 0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 -0.00000 0.00000 0.00000 0.00000 2.00995 A10 2.12365 0.00000 0.00000 -0.00001 -0.00001 2.12364 A11 2.14957 -0.00000 -0.00000 0.00000 0.00000 2.14957 A12 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92835 A13 2.14303 0.00000 0.00000 -0.00000 -0.00000 2.14302 A14 2.21180 -0.00000 -0.00000 0.00000 0.00000 2.21181 A15 1.95291 -0.00000 -0.00000 0.00000 0.00000 1.95291 A16 1.91093 0.00000 0.00000 -0.00001 -0.00001 1.91092 A17 1.85398 -0.00000 -0.00000 0.00001 0.00001 1.85399 A18 1.92479 0.00000 0.00000 -0.00000 -0.00000 1.92479 A19 1.91805 -0.00000 0.00000 -0.00001 -0.00000 1.91805 A20 1.90136 -0.00000 -0.00000 0.00001 0.00001 1.90136 A21 1.91807 0.00000 0.00000 -0.00000 -0.00000 1.91806 A22 1.92542 -0.00000 -0.00000 -0.00000 -0.00000 1.92542 A23 1.86601 -0.00000 0.00000 0.00000 0.00000 1.86601 A24 1.91940 -0.00000 -0.00000 0.00001 0.00001 1.91942 A25 1.90638 -0.00000 0.00000 0.00001 0.00001 1.90638 A26 1.92782 0.00000 -0.00000 -0.00001 -0.00001 1.92781 A27 1.93838 -0.00000 0.00000 -0.00000 -0.00000 1.93838 A28 1.92829 0.00000 -0.00000 0.00002 0.00001 1.92830 A29 1.88523 0.00000 0.00000 0.00001 0.00001 1.88524 A30 1.91050 0.00000 0.00000 -0.00002 -0.00002 1.91048 A31 1.90815 0.00000 -0.00000 -0.00001 -0.00001 1.90814 A32 1.89248 -0.00000 -0.00000 0.00000 0.00000 1.89248 A33 1.91398 0.00000 0.00000 -0.00000 -0.00000 1.91398 A34 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A35 1.93000 0.00000 0.00000 -0.00000 -0.00000 1.92999 A36 1.90150 -0.00000 -0.00000 0.00000 0.00000 1.90150 A37 1.89358 -0.00000 -0.00000 0.00000 0.00000 1.89358 A38 1.89263 -0.00000 -0.00000 0.00000 0.00000 1.89263 A39 1.98376 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A76 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A77 2.12621 0.00000 -0.00000 -0.00000 -0.00000 2.12620 A78 2.07805 0.00000 0.00000 -0.00000 -0.00000 2.07805 A79 2.12719 -0.00000 -0.00000 0.00000 0.00000 2.12719 A80 2.07795 0.00000 0.00000 -0.00000 -0.00000 2.07795 A81 2.07980 -0.00000 0.00000 -0.00000 -0.00000 2.07980 A82 2.05327 -0.00000 0.00000 0.00000 0.00000 2.05327 A83 2.15009 0.00000 -0.00000 -0.00000 -0.00000 2.15009 A84 3.13950 -0.00000 -0.00000 -0.00001 -0.00002 3.13948 A85 3.14453 0.00000 0.00000 -0.00005 -0.00005 3.14448 D1 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 D2 3.12333 -0.00000 0.00000 -0.00005 -0.00004 3.12329 D3 0.00786 0.00000 0.00000 0.00001 0.00001 0.00787 D4 -3.11158 -0.00000 0.00000 -0.00001 -0.00001 -3.11159 D5 1.15829 -0.00000 0.00000 -0.00001 -0.00001 1.15828 D6 -0.96100 0.00000 0.00000 -0.00002 -0.00002 -0.96102 D7 -3.05786 -0.00000 0.00000 -0.00000 0.00000 -3.05786 D8 0.00897 -0.00000 0.00000 0.00001 0.00001 0.00898 D9 3.07335 -0.00000 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0.00002 0.00002 0.00324 D101 -3.11103 -0.00000 -0.00000 0.00001 0.00001 -3.11102 D102 0.01924 -0.00000 0.00000 -0.00000 -0.00000 0.01924 D103 -0.00132 -0.00000 -0.00000 0.00001 0.00001 -0.00132 D104 3.12895 0.00000 0.00000 -0.00000 -0.00000 3.12895 D105 -0.02424 0.00000 -0.00000 0.00000 0.00000 -0.02424 D106 3.10847 0.00000 0.00000 -0.00000 0.00000 3.10847 D107 -3.13342 -0.00000 -0.00000 0.00000 0.00000 -3.13341 D108 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D109 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D110 0.00246 0.00000 0.00000 -0.00001 -0.00001 0.00245 D111 0.01220 -0.00000 -0.00000 0.00001 0.00000 0.01221 D112 -3.12774 -0.00000 -0.00000 0.00000 0.00000 -3.12774 D113 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D114 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00177 D115 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D116 3.13816 0.00000 0.00000 0.00000 0.00000 3.13817 D117 -0.00055 -0.00000 -0.00000 0.00001 0.00001 -0.00054 D118 3.14122 0.00000 -0.00000 -0.00001 -0.00001 3.14122 D119 -3.14016 -0.00000 -0.00000 0.00000 0.00000 -3.14015 D120 0.00162 0.00000 -0.00000 -0.00001 -0.00001 0.00161 D121 3.13450 0.00000 0.00000 -0.00001 -0.00001 3.13449 D122 0.00165 0.00000 0.00000 -0.00001 -0.00001 0.00165 D123 -0.00727 -0.00000 0.00000 0.00000 0.00000 -0.00727 D124 -3.14011 -0.00000 0.00000 0.00001 0.00001 -3.14011 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000885 0.000006 NO RMS Displacement 0.000151 0.000004 NO Predicted change in Energy=-6.941367D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003800 7.876338 6.631025 2 9 0 -2.036943 10.799114 2.860059 3 9 0 2.341931 9.516817 -0.057600 4 8 0 1.068418 8.393980 4.422437 5 7 0 1.132650 11.116114 5.112499 6 7 0 2.111803 10.809752 5.992394 7 7 0 2.806541 12.409881 4.556530 8 7 0 -0.505597 7.375556 6.475096 9 7 0 3.789916 4.382842 12.017916 10 6 0 3.088262 11.611628 5.619772 11 6 0 1.571828 12.064774 4.262839 12 6 0 -0.112425 10.386972 5.120467 13 6 0 -0.073880 9.166382 4.164618 14 6 0 -1.363320 8.305049 4.347165 15 6 0 -1.347300 7.085148 3.418002 16 6 0 -1.492546 7.846469 5.774511 17 6 0 -2.215746 7.206284 8.006559 18 6 0 -0.890233 7.013075 7.750671 19 6 0 3.003250 4.831964 11.298763 20 6 0 0.112368 6.461247 8.677438 21 6 0 -0.129472 6.399254 10.053022 22 6 0 0.812174 5.864530 10.914066 23 6 0 2.024234 5.386590 10.408653 24 6 0 2.280254 5.453822 9.037314 25 6 0 1.330414 5.987228 8.182979 26 6 0 0.038751 9.658087 2.727454 27 6 0 1.154931 9.346230 1.957256 28 6 0 1.257046 9.831983 0.665109 29 6 0 0.283135 10.631309 0.093052 30 6 0 -0.835644 10.950785 0.852039 31 6 0 -0.934563 10.461804 2.140573 32 1 0 4.037513 11.627494 6.135624 33 1 0 0.962482 12.462116 3.463759 34 1 0 0.964550 8.014166 5.312978 35 1 0 -2.224909 8.931533 4.106408 36 1 0 -2.763638 6.975138 8.907064 37 1 0 -1.055152 6.789987 10.460637 38 1 0 0.620159 5.821851 11.979935 39 1 0 3.222459 5.086061 8.647702 40 1 0 1.524308 6.036558 7.118688 41 1 0 1.941874 8.734469 2.376141 42 1 0 0.407157 10.991228 -0.920815 43 1 0 -1.632866 11.572246 0.462464 44 1 0 -0.927917 11.056647 4.845687 45 1 0 -0.261522 10.050352 6.145852 46 1 0 -0.449733 6.493823 3.604030 47 1 0 -2.225966 6.459261 3.588476 48 1 0 -1.344595 7.399072 2.372654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.868019 0.000000 3 F 8.718126 5.415862 0.000000 4 O 4.661413 4.227169 4.790964 0.000000 5 N 5.469213 3.901320 5.545272 2.808972 0.000000 6 N 5.931456 5.198435 6.190886 3.064209 1.351596 7 N 7.656148 5.378840 5.465884 4.377958 2.187429 8 N 2.552668 5.209055 7.441071 2.779949 4.304915 9 N 9.347604 12.609011 13.201229 9.010387 10.004138 10 C 7.217218 5.877407 6.097361 3.983296 2.080211 11 C 6.639854 4.073440 5.074579 3.708588 1.347129 12 C 4.116445 2.997178 5.795983 2.419433 1.442887 13 C 4.041263 2.867281 4.877098 1.402826 2.481058 14 C 2.844466 2.980874 5.882111 2.434527 3.836364 15 C 3.700471 3.818435 5.621677 2.925341 5.026943 16 C 1.737354 4.184316 7.176824 2.947271 4.245055 17 C 1.721075 6.279081 9.546813 5.004226 5.905430 18 C 2.542833 6.290239 8.813893 4.101262 5.280808 19 C 8.193940 11.498789 12.302528 7.982193 9.014407 20 C 3.987580 7.568257 9.518842 4.770170 5.951264 21 C 4.706762 8.644994 10.865161 6.092402 6.946257 22 C 6.078937 9.865830 11.664340 6.971730 7.831986 23 C 6.763908 10.137546 11.256206 6.767035 7.853127 24 C 6.291267 9.239524 9.961385 5.604477 6.984462 25 C 4.976215 7.926337 9.021547 4.472446 5.981006 26 C 5.260191 2.372347 3.616784 2.351839 3.001816 27 C 6.426488 3.621324 2.344721 2.644122 3.617810 28 C 7.587589 4.074740 1.341125 4.027524 4.630740 29 C 7.819137 3.614865 2.345939 4.936181 5.113860 30 C 6.895636 2.344839 3.602873 4.786485 4.696066 31 C 5.579473 1.358925 4.057140 3.673517 3.678837 32 H 7.993540 6.950867 6.759141 4.712341 3.121942 33 H 6.840492 3.482324 4.793500 4.180912 2.135188 34 H 4.183784 4.773018 5.744410 0.973710 3.112961 35 H 2.844960 2.253125 6.207862 3.351841 4.130111 36 H 2.459715 7.191464 10.625073 6.067095 6.835749 37 H 4.432079 8.649034 11.384599 6.598652 7.218340 38 H 6.779737 10.724060 12.709033 7.995784 8.686399 39 H 7.114699 9.684890 9.807610 5.782308 7.295649 40 H 4.911861 7.314394 8.017470 3.610408 5.475407 41 H 6.580283 4.508649 2.587511 2.250819 3.716818 42 H 8.852540 4.506167 2.581159 5.977735 6.078061 43 H 7.320541 2.551367 4.504916 5.751495 5.429453 44 H 4.196556 2.288882 6.091404 3.354741 2.078620 45 H 3.532961 3.809094 6.748738 2.735410 2.036513 46 H 4.194915 4.648468 5.508123 2.566158 5.113217 47 H 3.445321 4.404616 6.596075 3.910446 5.940474 48 H 4.595048 3.503882 4.897087 3.318747 5.240219 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344823 6.324206 0.000000 9 N 8.968175 11.003302 7.624344 0.000000 10 C 1.317317 1.359065 5.620650 9.679045 0.000000 11 C 2.204089 1.315245 5.585565 11.138815 2.084750 12 C 2.426147 3.595907 3.325392 9.942466 3.463161 13 C 3.289170 4.355537 2.954952 9.974240 4.253921 14 C 4.588768 5.855016 2.475426 10.038923 5.689426 15 C 5.697856 6.848607 3.184120 10.375546 6.709025 16 C 4.671173 6.386733 1.298710 8.881511 5.931625 17 C 5.980763 8.012708 2.301877 7.754404 7.296321 18 C 5.149613 7.279710 1.380735 6.857937 6.443279 19 C 8.042773 10.145010 6.484570 1.156604 8.844321 20 C 5.487869 7.721832 2.463362 5.385436 6.688175 21 C 6.400353 8.657900 3.727760 4.825798 7.561505 22 C 7.096980 9.340095 4.870747 3.504402 8.138750 23 C 6.994405 9.175291 5.082215 2.591306 7.925694 24 C 6.163270 8.291029 4.244878 3.508570 7.088797 25 C 5.354062 7.522005 2.866227 4.830108 6.426036 26 C 4.035307 4.310284 4.421660 11.323079 4.634797 27 C 4.397708 4.343961 5.201133 11.523682 4.720574 28 C 5.483303 4.918298 6.549572 12.845030 5.573974 29 C 6.178843 5.427111 7.207809 13.911982 6.274902 30 C 5.927105 5.396084 6.671578 13.755380 6.210075 31 C 4.923204 4.860835 5.338260 12.523433 5.441511 32 H 2.097040 2.149642 6.231699 9.335290 1.080478 33 H 3.231910 2.144162 6.090689 12.101349 3.144943 34 H 3.097273 4.825708 1.979816 8.131753 4.188796 35 H 5.088391 6.133270 3.314782 10.929807 6.140274 36 H 6.853430 8.915743 3.342687 7.703666 8.157699 37 H 6.793624 9.019665 4.065642 5.629756 7.990624 38 H 7.934407 10.163137 5.829629 3.481315 8.947889 39 H 6.406626 8.399346 4.884712 3.489250 7.195095 40 H 4.939340 6.987705 2.515481 5.645369 5.981146 41 H 4.172884 4.360092 4.963687 10.738517 4.484796 42 H 7.122584 6.145806 8.282856 14.917258 7.095950 43 H 6.721909 6.096830 7.418536 14.650002 6.992026 44 H 3.258188 3.982590 4.047685 10.873752 4.127578 45 H 2.496580 4.184057 2.706013 9.111309 3.733015 46 H 5.558147 6.819848 3.003930 9.655275 6.540073 47 H 6.597108 7.853224 3.483079 10.562093 7.675550 48 H 6.056562 6.863632 4.187421 11.335428 6.923844 11 12 13 14 15 11 C 0.000000 12 C 2.527301 0.000000 13 C 3.334468 1.550798 0.000000 14 C 4.770506 2.548948 1.561368 0.000000 15 C 5.833672 3.914760 2.551581 1.533544 0.000000 16 C 5.428594 2.964231 2.519233 1.504763 2.480693 17 C 7.208750 4.782286 4.815608 3.914726 4.671587 18 C 6.614104 4.348119 4.261799 3.671084 4.357307 19 C 10.191503 8.873381 8.896737 8.913696 9.279576 20 C 7.281361 5.302253 5.264787 4.932395 5.493773 21 C 8.277606 6.342893 6.506411 6.140948 6.780637 22 C 9.124632 7.407641 7.565868 7.335741 7.895835 23 C 9.087015 7.585120 7.594530 7.532235 7.944907 24 C 8.185485 6.738143 6.562637 6.588067 6.884550 25 C 7.236183 5.551442 5.312842 5.228955 5.574996 26 C 3.240351 2.506120 1.523122 2.533767 3.003000 27 C 3.588872 3.563038 2.532740 3.624543 3.675246 28 C 4.245952 4.694005 3.802756 4.770260 4.680400 29 C 4.593765 5.048868 4.341788 5.120525 5.127267 30 C 4.320931 4.365823 3.838953 4.415231 4.667880 31 C 3.654521 3.092132 2.552577 3.115199 3.633728 32 H 3.127002 4.448755 5.181264 6.588340 7.550800 33 H 1.080608 2.864669 3.525211 4.844684 5.852262 34 H 4.228357 2.612880 1.929940 2.537003 3.130280 35 H 4.925127 2.758480 2.164594 1.092145 2.157136 36 H 8.140607 5.745247 5.875980 4.951993 5.669914 37 H 8.552023 6.507262 6.800735 6.305944 7.054869 38 H 9.971626 8.272201 8.529170 8.267989 8.875444 39 H 8.405596 7.187663 6.900211 7.062993 7.226950 40 H 6.670646 5.059435 4.590918 4.600629 4.800078 41 H 3.845452 3.805554 2.729188 3.872163 3.824186 42 H 5.420262 6.093618 5.424306 6.172662 6.095976 43 H 4.995548 5.041191 4.682367 5.083122 5.380594 44 H 2.757672 1.090411 2.183193 2.830086 4.241104 45 H 3.311315 1.089476 2.177591 2.737757 4.172830 46 H 5.962905 4.191655 2.756465 2.160424 1.090825 47 H 6.804394 4.716033 3.505983 2.174098 1.092177 48 H 5.817826 4.242200 2.819439 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432055 0.000000 18 C 2.227675 1.363742 0.000000 19 C 7.734132 6.611651 5.701352 0.000000 20 C 3.594660 2.534812 1.472624 4.228843 0.000000 21 C 4.717845 3.031806 2.501271 3.717824 1.398057 22 C 5.971168 4.407062 3.771527 2.452550 2.418327 23 C 6.316172 5.201805 4.266667 1.434705 2.794141 24 C 5.532148 4.934327 3.760147 2.454299 2.417466 25 C 4.150494 3.753994 2.484054 3.720367 1.397433 26 C 3.861526 6.242038 5.752547 10.273610 6.754814 27 C 4.881583 7.248096 6.571907 10.538436 7.387213 28 C 6.132578 8.535307 7.922262 11.879564 8.767529 29 C 6.571708 8.977683 8.550294 12.907339 9.545169 30 C 5.856537 8.192260 7.943529 12.700832 9.071469 31 C 4.511853 6.830053 6.585506 11.448752 7.735057 32 H 6.708808 7.883574 6.941464 8.596914 6.968335 33 H 5.715849 7.639498 7.176504 11.125253 7.994721 34 H 2.505685 4.245271 3.222538 7.079007 3.802284 35 H 2.120445 4.264709 4.329260 9.791328 5.697323 36 H 3.491101 1.079132 2.201893 6.600789 2.930567 37 H 4.823614 2.746413 2.724130 4.583333 2.156612 38 H 6.860750 5.074123 4.646178 2.668894 3.401935 39 H 6.173035 5.872008 4.629501 2.672217 3.400689 40 H 3.766166 4.018031 2.680112 4.594709 2.145609 41 H 4.912505 7.163990 6.314238 9.796390 6.944132 42 H 7.637131 10.045070 9.628271 13.928185 10.617631 43 H 6.489910 8.735830 8.628760 13.577568 9.831273 44 H 3.389212 5.145377 4.979038 9.789941 6.073072 45 H 2.551551 3.920451 3.492244 8.027627 4.407992 46 H 2.761901 4.796735 4.202177 8.596150 5.104556 47 H 2.690910 4.480804 4.406218 9.457343 5.600477 48 H 3.434338 5.704117 5.410961 10.255205 6.538544 21 22 23 24 25 21 C 0.000000 22 C 1.383482 0.000000 23 C 2.406327 1.397483 0.000000 24 C 2.780698 2.417879 1.396652 0.000000 25 C 2.407923 2.782528 2.407442 1.384415 0.000000 26 C 8.019491 9.055930 9.010474 7.906611 6.701220 27 C 8.710671 9.615829 9.373396 8.157476 7.076250 28 C 10.091530 10.999078 10.737167 9.503108 8.444282 29 C 10.829660 11.836233 11.702570 10.525905 9.386757 30 C 10.289470 11.394282 11.422261 10.340413 9.114351 31 C 8.930808 10.057842 10.142653 9.109333 7.852555 32 H 7.748824 8.151569 7.826937 7.044287 6.582754 33 H 9.020480 9.952779 9.971055 9.050813 8.020636 34 H 5.125704 6.001361 5.830351 4.707135 3.532597 35 H 6.794521 8.060682 8.386903 7.530259 6.158546 36 H 2.929794 4.248286 5.263266 5.269934 4.273350 37 H 1.084300 2.132832 3.384501 3.864727 3.394565 38 H 2.146703 1.083867 2.151698 3.398584 3.866353 39 H 3.864562 3.398807 2.151048 1.083880 2.146603 40 H 3.387751 3.865440 3.390613 2.142933 1.082933 41 H 8.287232 9.077937 8.702662 7.432925 6.452952 42 H 11.907952 12.903933 12.742989 11.547108 10.429358 43 H 10.999947 12.156982 12.270427 11.237244 9.978968 44 H 7.031726 8.173813 8.474157 7.697645 6.475846 45 H 5.349199 6.435043 6.719139 5.995770 4.815924 46 H 6.457632 7.444800 7.324574 6.168874 4.938860 47 H 6.796267 7.952878 8.107382 7.141902 5.829246 48 H 7.839911 8.942158 8.942951 7.832063 6.550485 26 27 28 29 30 26 C 0.000000 27 C 1.391517 0.000000 28 C 2.401614 1.384207 0.000000 29 C 2.819036 2.426255 1.383717 0.000000 30 C 2.439840 2.785407 2.380338 1.389170 0.000000 31 C 1.392024 2.375731 2.716030 2.388277 1.381741 32 H 5.611086 5.565268 6.393856 7.183343 7.219547 33 H 3.042697 3.466315 3.851858 3.895514 3.512614 34 H 3.200705 3.615454 4.999270 5.878894 5.635992 35 H 2.748372 4.026679 4.977686 5.028573 4.074107 36 H 7.296518 8.323287 9.605066 10.016847 9.187294 37 H 8.320140 9.150210 10.514389 11.137037 10.473088 38 H 10.033102 10.637731 12.021317 12.827410 12.339181 39 H 8.129499 8.196693 9.492546 10.609969 10.565773 40 H 5.882625 6.142536 7.491686 8.485977 8.306015 41 H 2.144381 1.081201 2.145031 3.400281 3.866465 42 H 3.901649 3.398306 2.140401 1.082982 2.165457 43 H 3.404187 3.867992 3.379522 2.166307 1.083303 44 H 2.716123 3.950546 4.873509 4.922915 3.996116 45 H 3.453908 4.477328 5.691422 6.104962 5.400449 46 H 3.319573 3.663746 4.763787 5.475660 5.252323 47 H 4.012828 4.735603 5.661510 5.993293 5.440116 48 H 2.672579 3.195561 3.950101 4.277084 3.896917 31 32 33 34 35 31 C 0.000000 32 H 6.483889 0.000000 33 H 3.057916 4.158278 0.000000 34 H 4.434153 4.814145 4.817040 0.000000 35 H 2.805570 7.113639 4.799737 3.531292 0.000000 36 H 7.828649 8.693731 8.580237 5.281706 5.211911 37 H 9.095067 8.248785 9.230396 5.663586 6.806672 38 H 10.989056 8.918507 10.804423 7.026604 8.930675 39 H 9.408622 7.054445 9.294458 4.979191 8.067517 40 H 7.100033 6.208155 7.413633 2.735846 5.613496 41 H 3.363491 5.186040 4.004682 3.177894 4.516053 42 H 3.384170 7.961009 4.657938 6.930640 6.036811 43 H 2.129967 8.021284 4.066383 6.552403 4.538965 44 H 2.769751 5.161908 2.731058 3.613375 2.597081 45 H 4.082222 4.579213 3.808992 2.518528 3.044007 46 H 4.256952 7.273165 6.134701 2.689264 3.057134 47 H 4.447975 8.510568 6.798237 3.946014 2.525942 48 H 3.098759 7.810671 5.669879 3.788930 2.475740 36 37 38 39 40 36 H 0.000000 37 H 2.316634 0.000000 38 H 4.714094 2.460126 0.000000 39 H 6.282454 4.948540 4.291518 0.000000 40 H 4.739800 4.288344 4.949273 2.474883 0.000000 41 H 8.239542 8.838679 10.122407 7.367717 5.472187 42 H 11.080169 12.219912 13.899539 11.591094 9.509490 43 H 9.681080 11.098073 13.068867 11.517070 9.215037 44 H 6.043457 7.053243 8.983157 8.205415 6.031686 45 H 4.831337 5.466003 7.259070 6.560607 4.499571 46 H 5.805859 6.889653 8.470655 6.395734 4.056938 47 H 5.370531 6.979025 8.883879 7.560872 5.167749 48 H 6.700143 8.116048 9.932156 8.098409 5.710682 41 42 43 44 45 41 H 0.000000 42 H 4.279981 0.000000 43 H 4.949131 2.532338 0.000000 44 H 4.441494 5.919396 4.469389 0.000000 45 H 4.560398 7.160319 6.041328 1.774019 0.000000 46 H 3.499713 6.437013 6.087661 4.752866 4.375521 47 H 4.900736 6.914171 6.022153 4.939784 4.826504 48 H 3.547418 5.178722 4.598619 4.434790 4.737019 46 47 48 46 H 0.000000 47 H 1.776638 0.000000 48 H 1.771028 1.771519 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338043 0.0735407 0.0655823 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1352647935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0941580623 Hartrees. 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-44707.chk" B after Tr= -0.000054 -0.000060 0.000077 Rot= 1.000000 0.000002 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003152 -0.000000969 -0.000000590 2 9 0.000000939 -0.000001237 -0.000001599 3 9 0.000002167 -0.000000096 -0.000001083 4 8 0.000000108 0.000000077 -0.000000707 5 7 0.000001249 -0.000003393 0.000000215 6 7 0.000000099 0.000002476 -0.000001893 7 7 0.000004863 0.000000933 -0.000001127 8 7 -0.000002038 0.000002022 -0.000000137 9 7 0.000003856 -0.000004241 0.000003370 10 6 -0.000001134 -0.000002314 0.000003529 11 6 -0.000006315 0.000000896 0.000003105 12 6 -0.000002603 0.000001818 -0.000000506 13 6 0.000003076 -0.000002105 0.000000578 14 6 -0.000001749 -0.000003037 0.000000045 15 6 0.000001004 0.000000059 0.000000141 16 6 -0.000001242 0.000000404 -0.000000744 17 6 -0.000001637 0.000000613 0.000003028 18 6 0.000000618 -0.000001864 -0.000001691 19 6 -0.000003059 0.000005300 -0.000001470 20 6 0.000000202 -0.000002019 -0.000002275 21 6 0.000000020 0.000002830 -0.000000338 22 6 -0.000001292 -0.000001094 0.000001847 23 6 0.000000567 -0.000001714 -0.000000945 24 6 0.000000268 0.000001494 -0.000001465 25 6 -0.000000379 -0.000000945 -0.000000562 26 6 0.000002261 0.000002431 -0.000003070 27 6 -0.000002521 0.000001869 0.000002436 28 6 -0.000002485 0.000000567 0.000000725 29 6 0.000000441 -0.000000545 0.000000264 30 6 0.000000182 -0.000000464 0.000004018 31 6 0.000001595 -0.000000721 -0.000000345 32 1 0.000000024 0.000000961 0.000000103 33 1 -0.000000123 0.000000261 -0.000001154 34 1 -0.000001099 0.000001493 -0.000000606 35 1 0.000000300 0.000000945 0.000000240 36 1 -0.000000477 -0.000000397 -0.000000265 37 1 -0.000000510 -0.000000563 0.000000223 38 1 -0.000000032 -0.000000329 0.000000351 39 1 -0.000000361 -0.000000104 0.000000674 40 1 -0.000000058 0.000000395 0.000001437 41 1 0.000000258 0.000000345 -0.000000198 42 1 0.000000699 0.000000467 -0.000000843 43 1 -0.000000127 -0.000000075 -0.000000643 44 1 0.000000338 -0.000001902 0.000001518 45 1 0.000000340 0.000001514 -0.000002097 46 1 -0.000000473 0.000000351 -0.000000816 47 1 0.000001079 0.000000215 -0.000000161 48 1 0.000000009 -0.000000608 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006315 RMS 0.000001704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006422 RMS 0.000001014 Search for a local minimum. Step number 194 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 192 193 194 DE= 9.32D-10 DEPred=-6.94D-11 R=-1.34D+01 Trust test=-1.34D+01 RLast= 4.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00157 0.00228 0.00301 0.00364 0.00381 Eigenvalues --- 0.00456 0.00831 0.01039 0.01205 0.01435 Eigenvalues --- 0.01622 0.01694 0.01720 0.01765 0.01832 Eigenvalues --- 0.01922 0.01987 0.02022 0.02103 0.02167 Eigenvalues --- 0.02172 0.02208 0.02215 0.02240 0.02299 Eigenvalues --- 0.02363 0.02517 0.02601 0.02645 0.02775 Eigenvalues --- 0.03302 0.03402 0.03659 0.04246 0.04500 Eigenvalues --- 0.04658 0.04862 0.05033 0.05319 0.05464 Eigenvalues --- 0.05570 0.05674 0.05952 0.06542 0.07149 Eigenvalues --- 0.07665 0.07851 0.08657 0.08854 0.11062 Eigenvalues --- 0.11774 0.12761 0.13126 0.14502 0.14561 Eigenvalues --- 0.14722 0.14906 0.15219 0.15383 0.15616 Eigenvalues --- 0.15705 0.15834 0.15981 0.16080 0.16997 Eigenvalues --- 0.17640 0.18501 0.19212 0.19668 0.20030 Eigenvalues --- 0.20829 0.21074 0.21652 0.21973 0.22395 Eigenvalues --- 0.22504 0.22608 0.22800 0.23112 0.23246 Eigenvalues --- 0.23455 0.24285 0.25160 0.25574 0.26707 Eigenvalues --- 0.27070 0.27728 0.28320 0.29860 0.30815 Eigenvalues --- 0.31231 0.31587 0.32525 0.33762 0.33993 Eigenvalues --- 0.34195 0.34401 0.34612 0.34941 0.35352 Eigenvalues --- 0.35410 0.35549 0.35753 0.35786 0.35819 Eigenvalues --- 0.36081 0.36218 0.36418 0.37047 0.37372 Eigenvalues --- 0.37941 0.38297 0.38526 0.39022 0.40528 Eigenvalues --- 0.41242 0.41425 0.42883 0.43342 0.43926 Eigenvalues --- 0.44385 0.45074 0.46459 0.46769 0.46982 Eigenvalues --- 0.47474 0.48216 0.48992 0.49853 0.51460 Eigenvalues --- 0.52051 0.53021 0.53441 0.55114 0.57174 Eigenvalues --- 0.61828 0.63367 1.27928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 RFO step: Lambda=-9.96240892D-10. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: 0.24185 0.75815 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 -0.00001 -0.00001 -0.00001 3.28311 R2 3.25236 0.00000 0.00000 -0.00001 -0.00001 3.25235 R3 2.56800 -0.00000 -0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 0.00000 0.00001 0.00001 2.53437 R5 2.65096 -0.00000 -0.00000 -0.00001 -0.00001 2.65095 R6 1.84004 -0.00000 -0.00000 -0.00000 -0.00000 1.84004 R7 2.55415 -0.00000 -0.00000 0.00000 -0.00000 2.55414 R8 2.54570 -0.00000 -0.00000 -0.00001 -0.00001 2.54570 R9 2.72666 -0.00000 -0.00000 0.00000 0.00000 2.72666 R10 2.48937 -0.00000 -0.00000 -0.00001 -0.00001 2.48936 R11 2.56826 0.00000 0.00000 0.00001 0.00001 2.56827 R12 2.48545 0.00000 0.00001 0.00000 0.00001 2.48546 R13 2.45421 -0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 0.00000 -0.00000 0.00000 0.00000 2.60921 R15 2.18567 0.00001 0.00000 0.00000 0.00001 2.18567 R16 2.04181 0.00000 -0.00000 0.00000 0.00000 2.04181 R17 2.04205 0.00000 0.00000 -0.00000 0.00000 2.04205 R18 2.93058 0.00000 0.00000 0.00000 0.00000 2.93059 R19 2.06058 -0.00000 -0.00000 0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 -0.00001 -0.00001 2.05880 R21 2.95056 0.00000 0.00001 0.00001 0.00002 2.95058 R22 2.87828 0.00000 0.00000 -0.00000 0.00000 2.87828 R23 2.89798 0.00000 -0.00000 0.00001 0.00000 2.89798 R24 2.84359 0.00000 0.00000 0.00001 0.00001 2.84360 R25 2.06386 0.00000 -0.00000 0.00000 0.00000 2.06386 R26 2.06136 -0.00000 -0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 0.00000 0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 0.00000 0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 0.00000 0.00000 -0.00000 -0.00000 2.78285 R32 2.71120 0.00000 0.00000 -0.00000 0.00000 2.71120 R33 2.64194 0.00000 0.00000 0.00000 0.00001 2.64195 R34 2.64077 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 R35 2.61440 0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 0.00000 0.00000 0.00000 0.00001 2.64087 R38 2.04821 0.00000 0.00000 -0.00000 0.00000 2.04821 R39 2.63929 0.00000 0.00000 0.00000 0.00000 2.63929 R40 2.61617 0.00000 -0.00000 0.00000 0.00000 2.61617 R41 2.04824 -0.00000 -0.00000 -0.00000 -0.00000 2.04823 R42 2.04645 -0.00000 -0.00000 -0.00000 -0.00001 2.04644 R43 2.62959 -0.00000 -0.00001 -0.00000 -0.00001 2.62958 R44 2.63054 -0.00000 -0.00000 -0.00000 -0.00001 2.63054 R45 2.61577 0.00000 0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R47 2.61485 -0.00000 -0.00000 -0.00000 -0.00001 2.61484 R48 2.62515 0.00000 0.00000 0.00000 0.00000 2.62515 R49 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 -0.00001 -0.00001 2.61110 R51 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 0.00000 0.00001 0.00001 0.00001 1.55984 A2 1.87130 -0.00000 -0.00000 -0.00000 -0.00001 1.87129 A3 1.91139 -0.00000 0.00000 0.00000 0.00000 1.91139 A4 2.10248 -0.00000 -0.00000 -0.00001 -0.00001 2.10248 A5 2.26615 0.00000 0.00000 0.00000 0.00000 2.26616 A6 1.78735 0.00000 0.00000 0.00000 0.00000 1.78736 A7 1.78767 -0.00000 -0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 0.00000 0.00000 0.00000 0.00000 1.96260 A9 2.00995 -0.00000 -0.00000 -0.00000 -0.00000 2.00995 A10 2.12364 0.00000 0.00000 0.00001 0.00001 2.12366 A11 2.14957 -0.00000 -0.00000 -0.00001 -0.00001 2.14956 A12 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A13 2.14302 0.00000 0.00000 0.00001 0.00001 2.14303 A14 2.21181 -0.00000 -0.00000 -0.00001 -0.00001 2.21180 A15 1.95291 -0.00000 -0.00000 -0.00000 -0.00000 1.95291 A16 1.91092 0.00000 0.00001 0.00000 0.00001 1.91093 A17 1.85399 -0.00000 -0.00001 -0.00001 -0.00001 1.85398 A18 1.92479 0.00000 0.00000 0.00001 0.00001 1.92480 A19 1.91805 0.00000 0.00000 -0.00000 0.00000 1.91805 A20 1.90136 -0.00000 -0.00001 0.00000 -0.00000 1.90136 A21 1.91806 0.00000 0.00000 0.00001 0.00002 1.91808 A22 1.92542 0.00000 0.00000 -0.00001 -0.00001 1.92542 A23 1.86601 -0.00000 -0.00000 -0.00000 -0.00000 1.86601 A24 1.91942 -0.00000 -0.00001 -0.00000 -0.00001 1.91941 A25 1.90638 0.00000 -0.00001 -0.00000 -0.00001 1.90638 A26 1.92781 0.00000 0.00001 0.00001 0.00002 1.92782 A27 1.93838 0.00000 0.00000 -0.00001 -0.00001 1.93837 A28 1.92830 -0.00000 -0.00001 0.00000 -0.00001 1.92829 A29 1.88524 -0.00000 -0.00001 0.00000 -0.00000 1.88523 A30 1.91048 0.00000 0.00001 0.00001 0.00002 1.91050 A31 1.90814 0.00000 0.00001 -0.00000 0.00001 1.90815 A32 1.89248 -0.00000 -0.00000 -0.00000 -0.00000 1.89248 A33 1.91398 0.00000 0.00000 0.00000 0.00000 1.91399 A34 1.93145 -0.00000 0.00000 0.00000 0.00000 1.93145 A35 1.92999 0.00000 0.00000 0.00000 0.00001 1.93000 A36 1.90150 -0.00000 -0.00000 -0.00000 -0.00000 1.90149 A37 1.89358 -0.00000 -0.00000 -0.00000 -0.00000 1.89358 A38 1.89263 -0.00000 -0.00000 -0.00000 -0.00001 1.89262 A39 1.98377 -0.00000 -0.00000 -0.00000 -0.00001 1.98376 A40 2.13779 0.00000 0.00001 -0.00000 0.00000 2.13779 A41 2.16149 0.00000 -0.00000 0.00001 0.00000 2.16149 A42 1.92863 -0.00000 -0.00001 -0.00000 -0.00001 1.92862 A43 2.11513 0.00000 0.00000 -0.00001 -0.00000 2.11513 A44 2.23918 0.00000 0.00000 0.00001 0.00001 2.23918 A45 1.98987 -0.00000 0.00000 -0.00000 0.00000 1.98987 A46 2.08302 0.00000 0.00000 -0.00000 0.00000 2.08302 A47 2.21023 -0.00000 -0.00000 0.00000 -0.00000 2.21023 A48 2.11538 -0.00000 -0.00000 -0.00000 -0.00000 2.11537 A49 2.09193 0.00000 0.00000 0.00001 0.00001 2.09193 A50 2.07588 -0.00000 0.00000 -0.00001 -0.00000 2.07588 A51 2.10804 0.00000 0.00000 0.00000 0.00000 2.10804 A52 2.09622 0.00000 -0.00000 0.00001 0.00001 2.09623 A53 2.07874 -0.00000 0.00000 -0.00001 -0.00001 2.07873 A54 2.09142 -0.00000 -0.00000 -0.00000 -0.00000 2.09142 A55 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A56 2.08960 -0.00000 -0.00000 -0.00000 -0.00000 2.08959 A57 2.09402 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A58 2.09751 0.00000 -0.00000 0.00001 0.00000 2.09751 A59 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A60 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A61 2.08974 -0.00000 -0.00000 -0.00000 -0.00001 2.08973 A62 2.10055 0.00000 0.00000 0.00000 0.00000 2.10055 A63 2.10640 0.00000 -0.00000 0.00000 0.00000 2.10640 A64 2.08100 -0.00000 -0.00000 -0.00000 -0.00000 2.08100 A65 2.09577 -0.00000 0.00000 -0.00000 -0.00000 2.09577 A66 2.10508 0.00000 0.00000 0.00000 0.00001 2.10509 A67 2.13234 -0.00000 -0.00000 -0.00000 -0.00000 2.13234 A68 2.04530 -0.00000 -0.00000 -0.00000 -0.00000 2.04530 A69 2.09118 0.00000 0.00000 -0.00000 0.00000 2.09118 A70 2.09000 0.00000 0.00000 0.00000 0.00001 2.09001 A71 2.10195 -0.00000 -0.00000 -0.00000 -0.00001 2.10194 A72 2.07174 0.00000 -0.00000 -0.00000 -0.00000 2.07174 A73 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07410 A74 2.13734 -0.00000 0.00000 0.00000 0.00000 2.13734 A75 2.06441 -0.00000 -0.00000 -0.00000 -0.00001 2.06441 A76 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A77 2.12620 0.00000 0.00000 0.00000 0.00001 2.12621 A78 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A79 2.12719 -0.00000 -0.00000 -0.00000 -0.00001 2.12718 A80 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A81 2.07980 -0.00000 0.00000 -0.00000 -0.00000 2.07979 A82 2.05327 -0.00000 -0.00000 0.00000 0.00000 2.05327 A83 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A84 3.13948 0.00000 0.00001 0.00000 0.00001 3.13950 A85 3.14448 0.00000 0.00004 0.00004 0.00007 3.14455 D1 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D2 3.12329 0.00000 0.00003 0.00002 0.00006 3.12334 D3 0.00787 -0.00000 -0.00001 -0.00001 -0.00002 0.00785 D4 -3.11159 -0.00000 0.00001 0.00000 0.00002 -3.11158 D5 1.15828 -0.00000 0.00000 -0.00010 -0.00009 1.15819 D6 -0.96102 0.00000 0.00001 -0.00010 -0.00009 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-0.00148 -0.00000 -0.00000 -0.00000 -0.00000 -0.00148 D116 3.13817 -0.00000 -0.00000 0.00000 -0.00000 3.13816 D117 -0.00054 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D118 3.14122 0.00000 0.00000 0.00001 0.00001 3.14123 D119 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D120 0.00161 0.00000 0.00001 0.00001 0.00001 0.00162 D121 3.13449 0.00000 0.00001 -0.00001 -0.00001 3.13448 D122 0.00165 0.00000 0.00000 -0.00000 0.00000 0.00165 D123 -0.00727 0.00000 -0.00000 -0.00002 -0.00002 -0.00729 D124 -3.14011 -0.00000 -0.00000 -0.00001 -0.00001 -3.14012 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000446 0.000006 NO RMS Displacement 0.000092 0.000004 NO Predicted change in Energy=-1.097546D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003777 7.876378 6.631031 2 9 0 -2.036972 10.799023 2.860038 3 9 0 2.342002 9.516965 -0.057568 4 8 0 1.068406 8.393933 4.422398 5 7 0 1.132619 11.116072 5.112513 6 7 0 2.111805 10.809633 5.992342 7 7 0 2.806487 12.409892 4.556598 8 7 0 -0.505607 7.375497 6.475065 9 7 0 3.789886 4.382789 12.017933 10 6 0 3.088253 11.611529 5.619753 11 6 0 1.571751 12.064824 4.262938 12 6 0 -0.112451 10.386918 5.120463 13 6 0 -0.073885 9.166341 4.164595 14 6 0 -1.363330 8.304999 4.347131 15 6 0 -1.347298 7.085112 3.417947 16 6 0 -1.492554 7.846419 5.774481 17 6 0 -2.215725 7.206357 8.006579 18 6 0 -0.890230 7.013067 7.750660 19 6 0 3.003248 4.831986 11.298790 20 6 0 0.112374 6.461250 8.677430 21 6 0 -0.129413 6.399396 10.053033 22 6 0 0.812227 5.864676 10.914089 23 6 0 2.024245 5.386624 10.408671 24 6 0 2.280221 5.453742 9.037316 25 6 0 1.330377 5.987124 8.182970 26 6 0 0.038763 9.658082 2.727444 27 6 0 1.154969 9.346293 1.957264 28 6 0 1.257087 9.832076 0.665129 29 6 0 0.283158 10.631373 0.093069 30 6 0 -0.835647 10.950785 0.852046 31 6 0 -0.934571 10.461769 2.140562 32 1 0 4.037531 11.627350 6.135558 33 1 0 0.962376 12.462253 3.463923 34 1 0 0.964567 8.014172 5.312963 35 1 0 -2.224918 8.931487 4.106381 36 1 0 -2.763615 6.975262 8.907097 37 1 0 -1.055053 6.790211 10.460656 38 1 0 0.620245 5.822087 11.979967 39 1 0 3.222391 5.085894 8.647703 40 1 0 1.524237 6.036357 7.118671 41 1 0 1.941935 8.734560 2.376146 42 1 0 0.407188 10.991318 -0.920790 43 1 0 -1.632892 11.572213 0.462463 44 1 0 -0.927955 11.056584 4.845705 45 1 0 -0.261534 10.050282 6.145840 46 1 0 -0.449683 6.493839 3.603899 47 1 0 -2.225911 6.459165 3.588472 48 1 0 -1.344690 7.399046 2.372601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867953 0.000000 3 F 8.718156 5.415857 0.000000 4 O 4.661395 4.227151 4.790965 0.000000 5 N 5.469122 3.901343 5.545223 2.808990 0.000000 6 N 5.931364 5.198441 6.190751 3.064150 1.351594 7 N 7.656056 5.378877 5.465830 4.377998 2.187429 8 N 2.552657 5.209034 7.441106 2.779959 4.304909 9 N 9.347605 12.609020 13.201282 9.010432 10.004148 10 C 7.217124 5.877425 6.097217 3.983261 2.080210 11 C 6.639760 4.073483 5.074608 3.708669 1.347125 12 C 4.116357 2.997188 5.795961 2.419444 1.442889 13 C 4.041235 2.867269 4.877100 1.402821 2.481059 14 C 2.844465 2.980838 5.882153 2.434526 3.836367 15 C 3.700531 3.818383 5.621748 2.925331 5.026946 16 C 1.737346 4.184285 7.176861 2.947272 4.245040 17 C 1.721071 6.279019 9.546844 5.004218 5.905327 18 C 2.542824 6.290204 8.813923 4.101265 5.280756 19 C 8.193939 11.498778 12.302566 7.982221 9.014378 20 C 3.987572 7.568224 9.518866 4.770174 5.951210 21 C 4.706754 8.644922 10.865145 6.092372 6.946113 22 C 6.078932 9.865772 11.664333 6.971715 7.831864 23 C 6.763907 10.137525 11.256235 6.767052 7.853079 24 C 6.291264 9.239532 9.961451 5.604524 6.984486 25 C 4.976212 7.926350 9.021620 4.472500 5.981047 26 C 5.260182 2.372341 3.616783 2.351830 3.001802 27 C 6.426501 3.621314 2.344723 2.644120 3.617764 28 C 7.587602 4.074731 1.341129 4.027521 4.630699 29 C 7.819137 3.614862 2.345940 4.936177 5.113838 30 C 6.895610 2.344833 3.602873 4.786473 4.696060 31 C 5.579443 1.358924 4.057137 3.673505 3.678843 32 H 7.993454 6.950881 6.758946 4.712283 3.121945 33 H 6.840409 3.482398 4.793641 4.181047 2.135190 34 H 4.183784 4.772995 5.744416 0.973708 3.112910 35 H 2.844950 2.253083 6.207899 3.351838 4.130105 36 H 2.459708 7.191390 10.625102 6.067087 6.835629 37 H 4.432077 8.648939 11.384560 6.598603 7.218145 38 H 6.779732 10.723983 12.709006 7.995755 8.686238 39 H 7.114698 9.684927 9.807712 5.782385 7.295736 40 H 4.911861 7.314448 8.017592 3.610517 5.475540 41 H 6.580319 4.508643 2.587503 2.250828 3.716760 42 H 8.852544 4.506168 2.581158 5.977732 6.078040 43 H 7.320503 2.551366 4.504915 5.751483 5.429464 44 H 4.196444 2.288915 6.091398 3.354752 2.078627 45 H 3.532869 3.809106 6.748710 2.735413 2.036501 46 H 4.195038 4.648379 5.508097 2.566104 5.113183 47 H 3.445394 4.404620 6.596179 3.910407 5.940472 48 H 4.595067 3.503811 4.897244 3.318810 5.240274 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344785 6.324209 0.000000 9 N 8.968167 11.003317 7.624365 0.000000 10 C 1.317313 1.359071 5.620620 9.679033 0.000000 11 C 2.204087 1.315250 5.585581 11.138839 2.084754 12 C 2.426143 3.595910 3.325384 9.942479 3.463159 13 C 3.289120 4.355552 2.954959 9.974268 4.253886 14 C 4.588734 5.855033 2.475433 10.038953 5.689403 15 C 5.697803 6.848631 3.184139 10.375595 6.708988 16 C 4.671134 6.386727 1.298711 8.881531 5.931592 17 C 5.980656 8.012600 2.301878 7.754409 7.296209 18 C 5.149544 7.279661 1.380736 6.857949 6.443209 19 C 8.042719 10.144976 6.484584 1.156609 8.844258 20 C 5.487791 7.721777 2.463363 5.385448 6.688096 21 C 6.400191 8.657734 3.727753 4.825810 7.561328 22 C 7.096837 9.339947 4.870749 3.504413 8.138588 23 C 6.994330 9.175236 5.082226 2.591312 7.925610 24 C 6.163262 8.291069 4.244892 3.508576 7.088794 25 C 5.354070 7.522063 2.866244 4.830115 6.426052 26 C 4.035236 4.310286 4.421674 11.323110 4.634738 27 C 4.397585 4.343926 5.201161 11.523724 4.720457 28 C 5.483189 4.918263 6.549598 12.845076 5.573861 29 C 6.178766 5.427100 7.207826 13.912021 6.274831 30 C 5.927060 5.396095 6.671578 13.755405 6.210041 31 C 4.923172 4.860857 5.338259 12.523456 5.441492 32 H 2.097045 2.149641 6.231664 9.335274 1.080479 33 H 3.231911 2.144162 6.090734 12.101390 3.144947 34 H 3.097145 4.825672 1.979849 8.131789 4.188692 35 H 5.088363 6.133273 3.314785 10.929830 6.140253 36 H 6.853314 8.915609 3.342688 7.703673 8.157571 37 H 6.793421 9.019435 4.065635 5.629763 7.990397 38 H 7.934231 10.162935 5.829629 3.481327 8.947683 39 H 6.406678 8.399468 4.884732 3.489249 7.195164 40 H 4.939434 6.987870 2.515510 5.645371 5.981258 41 H 4.172728 4.360033 4.963734 10.738571 4.484639 42 H 7.122508 6.145793 8.282876 14.917301 7.095877 43 H 6.721893 6.096863 7.418530 14.650024 6.992023 44 H 3.258205 3.982598 4.047666 10.873749 4.127595 45 H 2.496580 4.184042 2.706000 9.111310 3.733006 46 H 5.558053 6.819821 3.004005 9.655384 6.539985 47 H 6.597040 7.853245 3.483035 10.562053 7.675500 48 H 6.056566 6.863723 4.187461 11.335525 6.923872 11 12 13 14 15 11 C 0.000000 12 C 2.527302 0.000000 13 C 3.334516 1.550800 0.000000 14 C 4.770543 2.548947 1.561378 0.000000 15 C 5.833729 3.914758 2.551584 1.533546 0.000000 16 C 5.428597 2.964213 2.519236 1.504766 2.480713 17 C 7.208642 4.782195 4.815585 3.914735 4.671659 18 C 6.614061 4.348073 4.261792 3.671092 4.357350 19 C 10.191484 8.873363 8.896748 8.913719 9.279629 20 C 7.281316 5.302210 5.264778 4.932403 5.493815 21 C 8.277453 6.342780 6.506364 6.140944 6.780694 22 C 9.124501 7.407550 7.565835 7.335745 7.895894 23 C 9.086976 7.585087 7.594531 7.532254 7.944960 24 C 8.185537 6.738163 6.562668 6.588093 6.884589 25 C 7.236252 5.551476 5.312882 5.228983 5.575031 26 C 3.240402 2.506114 1.523122 2.533789 3.003021 27 C 3.588907 3.563016 2.532740 3.624581 3.675306 28 C 4.245988 4.693984 3.802755 4.770292 4.680453 29 C 4.593807 5.048857 4.341788 5.120545 5.127297 30 C 4.320976 4.365815 3.838945 4.415230 4.667876 31 C 3.654575 3.092135 2.552572 3.115195 3.633713 32 H 3.127005 4.448757 5.181217 6.588308 7.550744 33 H 1.080608 2.864680 3.525311 4.844763 5.852381 34 H 4.228358 2.612843 1.929929 2.537030 3.130329 35 H 4.925140 2.758471 2.164599 1.092146 2.157141 36 H 8.140470 5.745143 5.875952 4.951999 5.669990 37 H 8.551804 6.507109 6.800667 6.305935 7.054936 38 H 9.971443 8.272081 8.529121 8.267988 8.875508 39 H 8.405727 7.187729 6.900271 7.063030 7.226983 40 H 6.670823 5.059542 4.591009 4.600676 4.800100 41 H 3.845476 3.805531 2.729197 3.872220 3.824276 42 H 5.420301 6.093608 5.424307 6.172685 6.096008 43 H 4.995599 5.041193 4.682361 5.083109 5.380569 44 H 2.757661 1.090409 2.183201 2.830080 4.241101 45 H 3.311289 1.089471 2.177590 2.737759 4.172831 46 H 5.962919 4.191629 2.756423 2.160427 1.090824 47 H 6.804451 4.716032 3.505985 2.174100 1.092175 48 H 5.817946 4.242233 2.819489 2.172525 1.091472 16 17 18 19 20 16 C 0.000000 17 C 2.432060 0.000000 18 C 2.227679 1.363742 0.000000 19 C 7.734147 6.611654 5.701361 0.000000 20 C 3.594663 2.534811 1.472623 4.228851 0.000000 21 C 4.717842 3.031808 2.501271 3.717828 1.398059 22 C 5.971172 4.407064 3.771531 2.452553 2.418334 23 C 6.316184 5.201809 4.266674 1.434706 2.794149 24 C 5.532163 4.934329 3.760151 2.454305 2.417468 25 C 4.150511 3.753995 2.484058 3.720373 1.397432 26 C 3.861539 6.242029 5.752549 10.273624 6.754812 27 C 4.881612 7.248111 6.571926 10.538463 7.387226 28 C 6.132604 8.535321 7.922280 11.879593 8.767543 29 C 6.571724 8.977683 8.550303 12.907361 9.545174 30 C 5.856533 8.192233 7.943518 12.700838 9.071455 31 C 4.511847 6.830023 6.585492 11.448756 7.735043 32 H 6.708775 7.883471 6.941397 8.596842 6.968254 33 H 5.715880 7.639404 7.176482 11.125255 7.994698 34 H 2.505710 4.245278 3.222553 7.079029 3.802293 35 H 2.120445 4.264704 4.329261 9.791342 5.697324 36 H 3.491103 1.079130 2.201896 6.600798 2.930574 37 H 4.823611 2.746422 2.724135 4.583331 2.156618 38 H 6.860751 5.074125 4.646183 2.668895 3.401943 39 H 6.173055 5.872010 4.629507 2.672219 3.400690 40 H 3.766192 4.018033 2.680116 4.594712 2.145605 41 H 4.912554 7.164029 6.314277 9.796431 6.944164 42 H 7.637150 10.045074 9.628282 13.928210 10.617639 43 H 6.489897 8.735792 8.628741 13.577571 9.831255 44 H 3.389182 5.145262 4.978977 9.789908 6.073014 45 H 2.551534 3.920347 3.492188 8.027597 4.407937 46 H 2.761970 4.796892 4.202298 8.596269 5.104673 47 H 2.690896 4.480856 4.406207 9.457316 5.600453 48 H 3.434355 5.704168 5.411010 10.255302 6.538606 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406331 1.397487 0.000000 24 C 2.780697 2.417881 1.396654 0.000000 25 C 2.407922 2.782531 2.407446 1.384416 0.000000 26 C 8.019449 9.055900 9.010479 7.906648 6.701266 27 C 8.710643 9.615812 9.373414 8.157529 7.076313 28 C 10.091502 10.999061 10.737187 9.503164 8.444345 29 C 10.829622 11.836207 11.702582 10.525953 9.386811 30 C 10.289415 11.394240 11.422257 10.340443 9.114386 31 C 8.930753 10.057800 10.142648 9.109360 7.852588 32 H 7.748648 8.151403 7.826844 7.044273 6.582760 33 H 9.020344 9.952665 9.971039 9.050893 8.020731 34 H 5.125676 6.001345 5.830365 4.707181 3.532659 35 H 6.794505 8.060674 8.386913 7.530280 6.158569 36 H 2.929814 4.248301 5.263278 5.269939 4.273353 37 H 1.084299 2.132827 3.384500 3.864725 3.394566 38 H 2.146707 1.083867 2.151701 3.398587 3.866356 39 H 3.864560 3.398807 2.151045 1.083879 2.146604 40 H 3.387747 3.865440 3.390613 2.142930 1.082930 41 H 8.287223 9.077937 8.702696 7.432994 6.453032 42 H 11.907916 12.903909 12.743004 11.547159 10.429414 43 H 10.999887 12.156935 12.270420 11.237270 9.978998 44 H 7.031595 8.173703 8.474109 7.697651 6.475865 45 H 5.349073 6.434941 6.719094 5.995776 4.815946 46 H 6.457772 7.444940 7.324695 6.168970 4.938954 47 H 6.796280 7.952884 8.107360 7.141848 5.829187 48 H 7.839977 8.942237 8.943041 7.832153 6.550565 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401610 1.384206 0.000000 29 C 2.819035 2.426254 1.383714 0.000000 30 C 2.439835 2.785401 2.380333 1.389171 0.000000 31 C 1.392021 2.375724 2.716023 2.388275 1.381736 32 H 5.611008 5.565117 6.393706 7.183242 7.219495 33 H 3.042834 3.466457 3.852004 3.895653 3.512737 34 H 3.200697 3.615455 4.999271 5.878891 5.635978 35 H 2.748392 4.026711 4.977713 5.028591 4.074105 36 H 7.296503 8.323297 9.605075 10.016839 9.187257 37 H 8.320077 9.150160 10.514338 11.136975 10.473008 38 H 10.033054 10.637694 12.021279 12.827362 12.339117 39 H 8.129567 8.196780 9.492637 10.610052 10.565836 40 H 5.882720 6.142651 7.491800 8.486079 8.306097 41 H 2.144381 1.081200 2.145026 3.400277 3.866458 42 H 3.901649 3.398305 2.140399 1.082984 2.165463 43 H 3.404184 3.867986 3.379515 2.166305 1.083303 44 H 2.716134 3.950540 4.873504 4.922921 3.996126 45 H 3.453900 4.477304 5.691398 6.104948 5.400441 46 H 3.319516 3.663715 4.763744 5.475598 5.252241 47 H 4.012877 4.735683 5.661601 5.993379 5.440175 48 H 2.672658 3.195711 3.950233 4.277160 3.896930 31 32 33 34 35 31 C 0.000000 32 H 6.483855 0.000000 33 H 3.058043 4.158278 0.000000 34 H 4.434139 4.814024 4.817093 0.000000 35 H 2.805566 7.113614 4.799781 3.531307 0.000000 36 H 7.828610 8.693615 8.580107 5.281712 5.211899 37 H 9.094989 8.248564 9.230187 5.663541 6.806649 38 H 10.988995 8.918299 10.804253 7.026574 8.930660 39 H 9.408680 7.054500 9.294618 4.979264 8.067550 40 H 7.100111 6.208250 7.413839 2.735976 5.613540 41 H 3.363486 5.185840 4.004809 3.177909 4.516100 42 H 3.384171 7.960903 4.658067 6.930638 6.036831 43 H 2.129965 8.021268 4.066490 6.552389 4.538949 44 H 2.769774 5.161933 2.731040 3.613342 2.597066 45 H 4.082224 4.579216 3.808968 2.518482 3.044006 46 H 4.256870 7.273055 6.134775 2.689315 3.057136 47 H 4.448015 8.510493 6.798364 3.946019 2.525987 48 H 3.098760 7.810679 5.670062 3.789035 2.475716 36 37 38 39 40 36 H 0.000000 37 H 2.316673 0.000000 38 H 4.714112 2.460121 0.000000 39 H 6.282456 4.948538 4.291517 0.000000 40 H 4.739798 4.288345 4.949274 2.474883 0.000000 41 H 8.239579 8.838651 10.122389 7.367820 5.472323 42 H 11.080165 12.219851 13.899492 11.591180 9.509594 43 H 9.681030 11.097986 13.068798 11.517129 9.215111 44 H 6.043323 7.053068 8.983017 8.205468 6.031774 45 H 4.831221 5.465837 7.258941 6.560655 4.499664 46 H 5.806028 6.889806 8.470804 6.395811 4.057003 47 H 5.370592 6.979070 8.883900 7.560799 5.167657 48 H 6.700193 8.116108 9.932234 8.098507 5.710766 41 42 43 44 45 41 H 0.000000 42 H 4.279976 0.000000 43 H 4.949126 2.532342 0.000000 44 H 4.441485 5.919403 4.469409 0.000000 45 H 4.560372 7.160307 6.041330 1.774010 0.000000 46 H 3.499720 6.436952 6.087568 4.752838 4.375517 47 H 4.900826 6.914265 6.022197 4.939796 4.826492 48 H 3.547607 5.178795 4.598587 4.434805 4.737046 46 47 48 46 H 0.000000 47 H 1.776633 0.000000 48 H 1.771026 1.771516 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338066 0.0735407 0.0655824 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1374451161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0963384665 Hartrees. 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-44707.chk" B after Tr= 0.000089 0.000014 -0.000028 Rot= 1.000000 -0.000001 0.000002 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002361 0.000001023 -0.000001296 2 9 -0.000000712 -0.000000434 -0.000000932 3 9 -0.000000353 0.000000820 0.000000827 4 8 0.000001637 0.000001427 0.000001520 5 7 -0.000003397 -0.000001833 0.000002076 6 7 0.000000434 -0.000002433 -0.000001199 7 7 0.000000623 -0.000001417 0.000001773 8 7 -0.000000421 -0.000000282 -0.000000403 9 7 -0.000002450 0.000002153 -0.000002338 10 6 -0.000000197 0.000004429 -0.000000860 11 6 0.000001547 0.000001719 -0.000000406 12 6 0.000002147 0.000001220 -0.000000682 13 6 -0.000001666 -0.000000543 -0.000000339 14 6 0.000000579 -0.000002063 -0.000000916 15 6 0.000000069 0.000000641 0.000000147 16 6 0.000002280 0.000000802 -0.000001066 17 6 -0.000001516 -0.000002251 0.000000926 18 6 0.000002479 0.000001995 -0.000001636 19 6 0.000002225 -0.000002108 0.000002411 20 6 0.000000712 -0.000000719 0.000001517 21 6 0.000000273 -0.000000625 0.000000033 22 6 0.000001138 -0.000000741 -0.000001095 23 6 -0.000001637 0.000000780 -0.000000279 24 6 -0.000000480 0.000000242 0.000000897 25 6 -0.000000421 -0.000000663 0.000000794 26 6 -0.000000384 0.000000440 -0.000000287 27 6 0.000000702 0.000000358 0.000001102 28 6 0.000001795 -0.000000683 -0.000001351 29 6 -0.000000285 0.000000132 -0.000000415 30 6 -0.000000230 0.000000722 -0.000001343 31 6 0.000000486 0.000000560 0.000001255 32 1 -0.000000776 -0.000000011 0.000000661 33 1 -0.000000738 -0.000000624 -0.000000815 34 1 -0.000000232 -0.000000930 -0.000000212 35 1 0.000000258 -0.000000297 0.000000313 36 1 -0.000000240 -0.000000603 0.000000814 37 1 -0.000001170 0.000000296 -0.000000610 38 1 -0.000000262 -0.000000036 0.000000076 39 1 0.000000246 -0.000000025 -0.000000041 40 1 0.000000273 0.000000521 -0.000000960 41 1 -0.000000070 -0.000000112 0.000000201 42 1 0.000000032 0.000000174 0.000000317 43 1 0.000000129 0.000000231 0.000000107 44 1 0.000000432 -0.000001169 -0.000000206 45 1 -0.000001374 -0.000000508 0.000001365 46 1 0.000000310 0.000000121 0.000000240 47 1 0.000000125 0.000000018 -0.000000062 48 1 0.000000436 0.000000289 0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004429 RMS 0.000001154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003899 RMS 0.000000635 Search for a local minimum. Step number 195 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 192 193 194 195 DE= -6.20D-10 DEPred=-1.10D-09 R= 5.65D-01 Trust test= 5.65D-01 RLast= 4.79D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00198 0.00284 0.00348 0.00383 0.00438 Eigenvalues --- 0.00726 0.00832 0.01068 0.01370 0.01531 Eigenvalues --- 0.01611 0.01697 0.01752 0.01823 0.01908 Eigenvalues --- 0.01943 0.01994 0.02042 0.02109 0.02152 Eigenvalues --- 0.02177 0.02205 0.02229 0.02242 0.02326 Eigenvalues --- 0.02361 0.02464 0.02606 0.02663 0.02785 Eigenvalues --- 0.03208 0.03455 0.03827 0.04371 0.04639 Eigenvalues --- 0.04721 0.04914 0.05165 0.05283 0.05483 Eigenvalues --- 0.05552 0.05827 0.05938 0.06538 0.07298 Eigenvalues --- 0.07680 0.08027 0.08700 0.08760 0.11630 Eigenvalues --- 0.12016 0.13043 0.13384 0.14145 0.14548 Eigenvalues --- 0.14735 0.14950 0.15176 0.15336 0.15588 Eigenvalues --- 0.15695 0.15745 0.15970 0.16135 0.16532 Eigenvalues --- 0.18003 0.18528 0.19441 0.19712 0.20049 Eigenvalues --- 0.21136 0.21221 0.21622 0.21970 0.22218 Eigenvalues --- 0.22493 0.22608 0.22750 0.23124 0.23301 Eigenvalues --- 0.23561 0.24373 0.25179 0.25570 0.26800 Eigenvalues --- 0.27233 0.27837 0.28490 0.29806 0.31136 Eigenvalues --- 0.31241 0.31727 0.32561 0.33836 0.33942 Eigenvalues --- 0.34222 0.34524 0.34771 0.35133 0.35429 Eigenvalues --- 0.35517 0.35573 0.35742 0.35828 0.35976 Eigenvalues --- 0.36140 0.36155 0.36528 0.37100 0.37684 Eigenvalues --- 0.37876 0.38322 0.38525 0.39486 0.40664 Eigenvalues --- 0.41220 0.41892 0.42833 0.43407 0.44059 Eigenvalues --- 0.44549 0.45075 0.45903 0.46926 0.47213 Eigenvalues --- 0.47428 0.48727 0.49028 0.49797 0.51913 Eigenvalues --- 0.52003 0.52961 0.53570 0.54944 0.57107 Eigenvalues --- 0.61671 0.63287 1.29000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-4.23486627D-10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=T Rises=F RFO-DIIS coefs: 0.69052 0.30948 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 0.00000 0.00001 3.28312 R2 3.25235 0.00000 0.00000 0.00001 0.00001 3.25236 R3 2.56799 0.00000 0.00000 -0.00000 -0.00000 2.56799 R4 2.53437 -0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 0.00000 0.00000 -0.00000 0.00000 2.65095 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55414 0.00000 0.00000 -0.00000 0.00000 2.55414 R8 2.54570 0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 -0.00000 -0.00000 -0.00001 -0.00001 2.72666 R10 2.48936 0.00000 0.00000 0.00000 0.00000 2.48936 R11 2.56827 -0.00000 -0.00000 -0.00000 -0.00001 2.56827 R12 2.48546 0.00000 -0.00000 0.00000 0.00000 2.48546 R13 2.45421 -0.00000 -0.00000 -0.00000 -0.00000 2.45421 R14 2.60921 -0.00000 -0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 -0.00000 -0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 0.00000 -0.00000 2.04181 R17 2.04205 0.00000 -0.00000 0.00000 0.00000 2.04206 R18 2.93059 -0.00000 -0.00000 0.00000 -0.00000 2.93059 R19 2.06057 -0.00000 0.00000 -0.00000 -0.00000 2.06057 R20 2.05880 0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95058 -0.00000 -0.00001 0.00000 -0.00000 2.95057 R22 2.87828 0.00000 -0.00000 0.00000 0.00000 2.87829 R23 2.89798 -0.00000 -0.00000 -0.00001 -0.00001 2.89797 R24 2.84360 -0.00000 -0.00000 -0.00000 -0.00001 2.84359 R25 2.06386 -0.00000 -0.00000 -0.00000 -0.00000 2.06386 R26 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 0.00000 0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 0.00000 0.00000 0.00000 0.00000 2.57710 R30 2.03926 0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78285 0.00000 0.00000 0.00000 0.00000 2.78286 R32 2.71120 -0.00000 -0.00000 0.00000 -0.00000 2.71120 R33 2.64195 -0.00000 -0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 -0.00000 -0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64087 -0.00000 -0.00000 -0.00000 -0.00001 2.64086 R38 2.04821 0.00000 -0.00000 0.00000 0.00000 2.04821 R39 2.63929 -0.00000 -0.00000 -0.00000 -0.00000 2.63929 R40 2.61617 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R41 2.04823 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 0.00000 0.00000 0.00000 0.00000 2.04645 R43 2.62958 0.00000 0.00000 -0.00000 0.00000 2.62958 R44 2.63054 0.00000 0.00000 -0.00000 0.00000 2.63054 R45 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R46 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R47 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 -0.00000 0.00000 0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 0.00000 -0.00000 2.04654 R50 2.61110 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000323 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-4.606830D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003778 7.876399 6.631045 2 9 0 -2.036990 10.799007 2.859999 3 9 0 2.342011 9.516942 -0.057566 4 8 0 1.068407 8.393957 4.422411 5 7 0 1.132612 11.116071 5.112531 6 7 0 2.111752 10.809664 5.992422 7 7 0 2.806511 12.409876 4.556663 8 7 0 -0.505608 7.375515 6.475063 9 7 0 3.789929 4.382808 12.017884 10 6 0 3.088215 11.611562 5.619866 11 6 0 1.571794 12.064790 4.262941 12 6 0 -0.112464 10.386933 5.120448 13 6 0 -0.073891 9.166348 4.164591 14 6 0 -1.363334 8.305007 4.347134 15 6 0 -1.347313 7.085118 3.417962 16 6 0 -1.492555 7.846445 5.774486 17 6 0 -2.215719 7.206360 8.006586 18 6 0 -0.890222 7.013086 7.750659 19 6 0 3.003270 4.831983 11.298753 20 6 0 0.112384 6.461255 8.677422 21 6 0 -0.129391 6.399413 10.053026 22 6 0 0.812251 5.864683 10.914073 23 6 0 2.024254 5.386613 10.408643 24 6 0 2.280216 5.453716 9.037287 25 6 0 1.330371 5.987104 8.182948 26 6 0 0.038758 9.658081 2.727436 27 6 0 1.154969 9.346287 1.957264 28 6 0 1.257092 9.832057 0.665122 29 6 0 0.283165 10.631351 0.093052 30 6 0 -0.835644 10.950770 0.852022 31 6 0 -0.934575 10.461762 2.140542 32 1 0 4.037461 11.627402 6.135729 33 1 0 0.962467 12.462165 3.463860 34 1 0 0.964536 8.014154 5.312955 35 1 0 -2.224920 8.931498 4.106385 36 1 0 -2.763600 6.975257 8.907111 37 1 0 -1.055024 6.790253 10.460650 38 1 0 0.620285 5.822108 11.979956 39 1 0 3.222378 5.085854 8.647667 40 1 0 1.524220 6.036339 7.118645 41 1 0 1.941928 8.734551 2.376155 42 1 0 0.407197 10.991288 -0.920809 43 1 0 -1.632887 11.572196 0.462433 44 1 0 -0.927954 11.056601 4.845660 45 1 0 -0.261590 10.050308 6.145824 46 1 0 -0.449708 6.493832 3.603925 47 1 0 -2.225937 6.459189 3.588486 48 1 0 -1.344691 7.399049 2.372616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867967 0.000000 3 F 8.718163 5.415859 0.000000 4 O 4.661398 4.227161 4.790966 0.000000 5 N 5.469103 3.901386 5.545247 2.808967 0.000000 6 N 5.931318 5.198485 6.190841 3.064171 1.351595 7 N 7.656039 5.378947 5.465888 4.377972 2.187432 8 N 2.552659 5.209042 7.441095 2.779951 4.304883 9 N 9.347603 12.609023 13.201223 9.010394 10.004102 10 C 7.217084 5.877486 6.097334 3.983278 2.080212 11 C 6.639759 4.073546 5.074598 3.708618 1.347127 12 C 4.116356 2.997205 5.795961 2.419436 1.442885 13 C 4.041238 2.867279 4.877100 1.402821 2.481060 14 C 2.844471 2.980842 5.882155 2.434532 3.836360 15 C 3.700527 3.818370 5.621759 2.925351 5.026944 16 C 1.737350 4.184288 7.176858 2.947271 4.245014 17 C 1.721076 6.279046 9.546845 5.004217 5.905312 18 C 2.542826 6.290217 8.813910 4.101252 5.280725 19 C 8.193936 11.498790 12.302524 7.982195 9.014348 20 C 3.987575 7.568244 9.518849 4.770161 5.951187 21 C 4.706755 8.644941 10.865123 6.092352 6.946078 22 C 6.078932 9.865792 11.664306 6.971695 7.831833 23 C 6.763904 10.137542 11.256204 6.767033 7.853058 24 C 6.291263 9.239550 9.961424 5.604514 6.984480 25 C 4.976212 7.926368 9.021599 4.472494 5.981042 26 C 5.260188 2.372344 3.616784 2.351835 3.001821 27 C 6.426506 3.621316 2.344724 2.644121 3.617782 28 C 7.587612 4.074734 1.341128 4.027524 4.630727 29 C 7.819150 3.614861 2.345941 4.936181 5.113872 30 C 6.895627 2.344832 3.602874 4.786479 4.696093 31 C 5.579455 1.358923 4.057139 3.673511 3.678872 32 H 7.993398 6.950943 6.759104 4.712314 3.121945 33 H 6.840425 3.482455 4.793529 4.180952 2.135190 34 H 4.183761 4.773003 5.744416 0.973709 3.112926 35 H 2.844954 2.253083 6.207905 3.351839 4.130098 36 H 2.459719 7.191425 10.625105 6.067085 6.835616 37 H 4.432068 8.648946 11.384531 6.598572 7.218090 38 H 6.779734 10.724003 12.708976 7.995730 8.686198 39 H 7.114698 9.684946 9.807685 5.782381 7.295740 40 H 4.911858 7.314458 8.017568 3.610513 5.475539 41 H 6.580314 4.508645 2.587508 2.250824 3.716771 42 H 8.852558 4.506166 2.581160 5.977736 6.078074 43 H 7.320521 2.551361 4.504917 5.751489 5.429498 44 H 4.196467 2.288922 6.091375 3.354739 2.078627 45 H 3.532834 3.809100 6.748724 2.735425 2.036503 46 H 4.195023 4.648378 5.508122 2.566139 5.113191 47 H 3.445386 4.404590 6.596189 3.910430 5.940464 48 H 4.595069 3.503789 4.897247 3.318817 5.240269 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344755 6.324175 0.000000 9 N 8.968107 11.003216 7.624356 0.000000 10 C 1.317315 1.359067 5.620589 9.678942 0.000000 11 C 2.204087 1.315250 5.585551 11.138766 2.084753 12 C 2.426144 3.595909 3.325385 9.942475 3.463160 13 C 3.289147 4.355561 2.954953 9.974246 4.253917 14 C 4.588737 5.855037 2.475426 10.038933 5.689415 15 C 5.697826 6.848645 3.184126 10.375567 6.709022 16 C 4.671102 6.386702 1.298710 8.881522 5.931565 17 C 5.980607 8.012574 2.301881 7.754403 7.296160 18 C 5.149490 7.279614 1.380734 6.857943 6.443153 19 C 8.042675 10.144899 6.484579 1.156607 8.844188 20 C 5.487746 7.721727 2.463366 5.385441 6.688040 21 C 6.400120 8.657667 3.727752 4.825809 7.561243 22 C 7.096774 9.339877 4.870748 3.504414 8.138505 23 C 6.994294 9.175175 5.082223 2.591310 7.925553 24 C 6.163259 8.291028 4.244894 3.508566 7.088773 25 C 5.354068 7.522030 2.866247 4.830107 6.426035 26 C 4.035292 4.310325 4.421668 11.323083 4.634806 27 C 4.397659 4.343966 5.201151 11.523681 4.720547 28 C 5.483273 4.918327 6.549590 12.845029 5.573970 29 C 6.178842 5.427177 7.207821 13.911984 6.274934 30 C 5.927121 5.396169 6.671579 13.755382 6.210125 31 C 4.923223 4.860916 5.338258 12.523438 5.441559 32 H 2.097043 2.149641 6.231627 9.335157 1.080479 33 H 3.231910 2.144166 6.090698 12.101317 3.144947 34 H 3.097201 4.825684 1.979818 8.131764 4.188741 35 H 5.088356 6.133283 3.314778 10.929813 6.140258 36 H 6.853258 8.915583 3.342692 7.703664 8.157514 37 H 6.793320 9.019350 4.065623 5.629772 7.990284 38 H 7.934150 10.162852 5.829627 3.481332 8.947580 39 H 6.406702 8.399439 4.884735 3.489233 7.195169 40 H 4.939454 6.987847 2.515511 5.645365 5.981265 41 H 4.172808 4.360061 4.963715 10.738516 4.484733 42 H 7.122588 6.145876 8.282871 14.917260 7.095986 43 H 6.721946 6.096940 7.418531 14.650006 6.992100 44 H 3.258198 3.982600 4.047682 10.873764 4.127588 45 H 2.496579 4.184046 2.706005 9.111336 3.733007 46 H 5.558094 6.819843 3.003985 9.655343 6.540037 47 H 6.597052 7.853253 3.483032 10.562043 7.675524 48 H 6.056591 6.863740 4.187444 11.335486 6.923912 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334504 1.550800 0.000000 14 C 4.770538 2.548943 1.561375 0.000000 15 C 5.833721 3.914754 2.551583 1.533540 0.000000 16 C 5.428576 2.964203 2.519229 1.504763 2.480710 17 C 7.208639 4.782209 4.815590 3.914739 4.671648 18 C 6.614031 4.348075 4.261786 3.671087 4.357336 19 C 10.191432 8.873371 8.896736 8.913705 9.279604 20 C 7.281286 5.302223 5.264777 4.932399 5.493799 21 C 8.277416 6.342786 6.506357 6.140938 6.780678 22 C 9.124462 7.407560 7.565829 7.335738 7.895876 23 C 9.086937 7.585102 7.594525 7.532243 7.944936 24 C 8.185508 6.738188 6.562669 6.588084 6.884566 25 C 7.236228 5.551502 5.312884 5.228976 5.575007 26 C 3.240405 2.506113 1.523123 2.533790 3.003025 27 C 3.588892 3.563014 2.532739 3.624582 3.675315 28 C 4.245990 4.693986 3.802758 4.770296 4.680463 29 C 4.593831 5.048859 4.341791 5.120551 5.127304 30 C 4.321014 4.365818 3.838950 4.415238 4.667882 31 C 3.654608 3.092136 2.552576 3.115200 3.633714 32 H 3.127005 4.448756 5.181254 6.588321 7.550787 33 H 1.080609 2.864673 3.525262 4.844738 5.852335 34 H 4.228350 2.612866 1.929929 2.537004 3.130296 35 H 4.925146 2.758457 2.164593 1.092145 2.157137 36 H 8.140473 5.745161 5.875960 4.952007 5.669981 37 H 8.551755 6.507095 6.800648 6.305919 7.054915 38 H 9.971397 8.272085 8.529112 8.267980 8.875492 39 H 8.405701 7.187760 6.900276 7.063023 7.226959 40 H 6.670797 5.059565 4.591008 4.600663 4.800072 41 H 3.845446 3.805528 2.729191 3.872212 3.824278 42 H 5.420327 6.093610 5.424310 6.172690 6.096016 43 H 4.995647 5.041195 4.682365 5.083117 5.380574 44 H 2.757670 1.090407 2.183193 2.830080 4.241092 45 H 3.311296 1.089473 2.177591 2.737737 4.172814 46 H 5.962914 4.191637 2.756434 2.160423 1.090823 47 H 6.804441 4.716021 3.505982 2.174092 1.092175 48 H 5.817934 4.242219 2.819478 2.172517 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432066 0.000000 18 C 2.227679 1.363744 0.000000 19 C 7.734142 6.611647 5.701356 0.000000 20 C 3.594665 2.534811 1.472625 4.228845 0.000000 21 C 4.717841 3.031806 2.501270 3.717827 1.398058 22 C 5.971170 4.407061 3.771529 2.452552 2.418331 23 C 6.316181 5.201801 4.266669 1.434706 2.794142 24 C 5.532163 4.934323 3.760149 2.454300 2.417465 25 C 4.150512 3.753990 2.484058 3.720368 1.397432 26 C 3.861536 6.242037 5.752545 10.273608 6.754809 27 C 4.881608 7.248112 6.571915 10.538434 7.387213 28 C 6.132603 8.535327 7.922272 11.879562 8.767532 29 C 6.571725 8.977695 8.550299 12.907338 9.545170 30 C 5.856536 8.192253 7.943521 12.700827 9.071460 31 C 4.511848 6.830040 6.585495 11.448749 7.735049 32 H 6.708742 7.883399 6.941323 8.596749 6.968179 33 H 5.715855 7.639419 7.176459 11.125202 7.994673 34 H 2.505681 4.245257 3.222524 7.079013 3.802275 35 H 2.120439 4.264711 4.329256 9.791330 5.697321 36 H 3.491111 1.079132 2.201898 6.600784 2.930569 37 H 4.823599 2.746413 2.724126 4.583337 2.156613 38 H 6.860749 5.074124 4.646182 2.668895 3.401941 39 H 6.173057 5.872004 4.629506 2.672212 3.400688 40 H 3.766190 4.018027 2.680113 4.594711 2.145605 41 H 4.912542 7.164019 6.314255 9.796390 6.944140 42 H 7.637151 10.045086 9.628278 13.928185 10.617634 43 H 6.489902 8.735815 8.628747 13.577565 9.831263 44 H 3.389188 5.145304 4.979002 9.789934 6.073048 45 H 2.551505 3.920344 3.492190 8.027634 4.407964 46 H 2.761961 4.796866 4.202271 8.596231 5.104643 47 H 2.690897 4.480846 4.406203 9.457305 5.600448 48 H 3.434349 5.704160 5.410995 10.255268 6.538586 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406328 1.397484 0.000000 24 C 2.780698 2.417880 1.396653 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019443 9.055893 9.010471 7.906645 6.701264 27 C 8.710627 9.615792 9.373393 8.157513 7.076300 28 C 10.091488 10.999043 10.737165 9.503146 8.444331 29 C 10.829616 11.836197 11.702568 10.525942 9.386803 30 C 10.289418 11.394241 11.422253 10.340442 9.114388 31 C 8.930756 10.057802 10.142648 9.109363 7.852592 32 H 7.748532 8.151288 7.826765 7.044242 6.582735 33 H 9.020323 9.952639 9.971001 9.050852 8.020696 34 H 5.125655 6.001328 5.830353 4.707176 3.532651 35 H 6.794501 8.060669 8.386904 7.530273 6.158564 36 H 2.929807 4.248291 5.263262 5.269925 4.273342 37 H 1.084301 2.132836 3.384503 3.864728 3.394566 38 H 2.146707 1.083867 2.151699 3.398586 3.866357 39 H 3.864561 3.398806 2.151045 1.083879 2.146604 40 H 3.387750 3.865442 3.390615 2.142934 1.082932 41 H 8.287195 9.077906 8.702663 7.432967 6.453008 42 H 11.907909 12.903898 12.742988 11.547146 10.429405 43 H 10.999894 12.156940 12.270421 11.237272 9.979003 44 H 7.031626 8.173737 8.474142 7.697689 6.475903 45 H 5.349087 6.434966 6.719134 5.995831 4.815998 46 H 6.457742 7.444907 7.324658 6.168934 4.938917 47 H 6.796275 7.952877 8.107348 7.141836 5.829174 48 H 7.839957 8.942213 8.943010 7.832120 6.550534 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401613 1.384208 0.000000 29 C 2.819036 2.426256 1.383716 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716026 2.388276 1.381738 32 H 5.611088 5.565232 6.393845 7.183370 7.219594 33 H 3.042770 3.466350 3.851910 3.895597 3.512722 34 H 3.200698 3.615454 4.999271 5.878892 5.635982 35 H 2.748392 4.026713 4.977721 5.028601 4.074116 36 H 7.296515 8.323301 9.605085 10.016857 9.187283 37 H 8.320060 9.150134 10.514315 11.136959 10.473001 38 H 10.033044 10.637672 12.021259 12.827351 12.339117 39 H 8.129565 8.196766 9.492619 10.610040 10.565835 40 H 5.882714 6.142635 7.491782 8.486065 8.306092 41 H 2.144379 1.081201 2.145030 3.400280 3.866460 42 H 3.901651 3.398307 2.140401 1.082983 2.165462 43 H 3.404185 3.867988 3.379519 2.166307 1.083303 44 H 2.716112 3.950516 4.873483 4.922898 3.996106 45 H 3.453901 4.477312 5.691408 6.104950 5.400436 46 H 3.319534 3.663739 4.763767 5.475618 5.252258 47 H 4.012875 4.735689 5.661607 5.993378 5.440170 48 H 2.672649 3.195709 3.950233 4.277160 3.896929 31 32 33 34 35 31 C 0.000000 32 H 6.483932 0.000000 33 H 3.058030 4.158281 0.000000 34 H 4.434142 4.814082 4.817049 0.000000 35 H 2.805572 7.113617 4.799779 3.531283 0.000000 36 H 7.828634 8.693529 8.580135 5.281691 5.211912 37 H 9.094981 8.248415 9.230164 5.663507 6.806634 38 H 10.988996 8.918157 10.804228 7.026554 8.930655 39 H 9.408683 7.054506 9.294570 4.979266 8.067545 40 H 7.100109 6.208260 7.413789 2.735967 5.613529 41 H 3.363486 5.185966 4.004691 3.177903 4.516094 42 H 3.384172 7.961041 4.658017 6.930640 6.036841 43 H 2.129966 8.021358 4.066506 6.552392 4.538962 44 H 2.769754 5.161922 2.731057 3.613360 2.597058 45 H 4.082216 4.579211 3.808977 2.518527 3.043963 46 H 4.256883 7.273119 6.134726 2.689285 3.057133 47 H 4.448005 8.510525 6.798322 3.945989 2.525972 48 H 3.098752 7.810733 5.670004 3.788995 2.475714 36 37 38 39 40 36 H 0.000000 37 H 2.316666 0.000000 38 H 4.714106 2.460133 0.000000 39 H 6.282442 4.948540 4.291516 0.000000 40 H 4.739787 4.288342 4.949276 2.474888 0.000000 41 H 8.239569 8.838613 10.122354 7.367796 5.472298 42 H 11.080183 12.219836 13.899480 11.591166 9.509578 43 H 9.681061 11.097984 13.068803 11.517130 9.215107 44 H 6.043373 7.053084 8.983047 8.205507 6.031804 45 H 4.831221 5.465822 7.258957 6.560721 4.499716 46 H 5.806001 6.889771 8.470772 6.395776 4.056963 47 H 5.370585 6.979060 8.883896 7.560787 5.167640 48 H 6.700189 8.116085 9.932213 8.098473 5.710729 41 42 43 44 45 41 H 0.000000 42 H 4.279980 0.000000 43 H 4.949128 2.532342 0.000000 44 H 4.441463 5.919379 4.469390 0.000000 45 H 4.560386 7.160309 6.041319 1.774005 0.000000 46 H 3.499738 6.436973 6.087583 4.752840 4.375519 47 H 4.900829 6.914265 6.022189 4.939782 4.826466 48 H 3.547597 5.178797 4.598588 4.434784 4.737023 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771026 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338049 0.0735409 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1368796195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0957730041 Hartrees. 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-44707.chk" B after Tr= 0.000005 0.000009 -0.000008 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000488 -0.000000152 -0.000000254 2 9 -0.000000035 -0.000000133 -0.000000009 3 9 0.000000287 0.000000353 0.000000293 4 8 0.000000336 -0.000000666 0.000000334 5 7 0.000000983 0.000000302 -0.000000441 6 7 -0.000000255 0.000000331 0.000000463 7 7 -0.000001275 -0.000000093 0.000000101 8 7 0.000000344 0.000000468 0.000000746 9 7 -0.000000518 0.000000254 -0.000000083 10 6 -0.000000503 -0.000000310 0.000000212 11 6 0.000000160 0.000000354 0.000000158 12 6 -0.000000770 -0.000000984 0.000000696 13 6 0.000000278 0.000000893 -0.000000074 14 6 -0.000000094 0.000001269 0.000000266 15 6 0.000000131 -0.000000425 -0.000000683 16 6 0.000000192 -0.000001668 0.000000431 17 6 0.000000393 0.000000238 -0.000001086 18 6 0.000000100 -0.000001134 -0.000000247 19 6 0.000000644 -0.000000395 0.000000656 20 6 -0.000000278 0.000000100 -0.000000474 21 6 -0.000000426 -0.000000269 -0.000000406 22 6 -0.000001062 0.000000507 0.000000251 23 6 0.000000165 -0.000000040 0.000000154 24 6 0.000000011 -0.000000156 -0.000000744 25 6 -0.000000119 0.000000611 -0.000000116 26 6 -0.000000008 0.000000037 -0.000000186 27 6 0.000000298 0.000000116 -0.000000408 28 6 -0.000000071 0.000000407 0.000000551 29 6 0.000000257 -0.000000016 0.000000298 30 6 0.000000339 -0.000000303 -0.000000035 31 6 0.000000300 0.000000260 -0.000000412 32 1 -0.000000545 0.000000391 0.000000427 33 1 -0.000000162 0.000000290 0.000000377 34 1 0.000000281 -0.000000042 0.000000136 35 1 -0.000000030 -0.000000053 -0.000000381 36 1 -0.000000142 -0.000000199 -0.000000487 37 1 0.000000153 -0.000000423 -0.000000017 38 1 -0.000000270 -0.000000224 0.000000020 39 1 0.000000072 0.000000085 0.000000139 40 1 0.000000123 -0.000000163 0.000000431 41 1 0.000000124 0.000000432 0.000000071 42 1 0.000000260 0.000000165 0.000000129 43 1 0.000000170 0.000000030 -0.000000105 44 1 -0.000000326 0.000000574 -0.000000330 45 1 -0.000000089 0.000000134 -0.000000011 46 1 0.000000552 -0.000000166 0.000000120 47 1 0.000000205 -0.000000447 -0.000000430 48 1 0.000000308 -0.000000140 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001668 RMS 0.000000433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001041 RMS 0.000000241 Search for a local minimum. Step number 196 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 192 193 194 195 196 DE= -2.86D-10 DEPred=-4.61D-10 R= 6.21D-01 Trust test= 6.21D-01 RLast= 2.37D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00197 0.00250 0.00353 0.00431 0.00515 Eigenvalues --- 0.00757 0.00831 0.01076 0.01421 0.01547 Eigenvalues --- 0.01678 0.01729 0.01752 0.01836 0.01902 Eigenvalues --- 0.01954 0.02035 0.02108 0.02131 0.02158 Eigenvalues --- 0.02178 0.02216 0.02245 0.02328 0.02369 Eigenvalues --- 0.02398 0.02571 0.02649 0.02732 0.02835 Eigenvalues --- 0.03313 0.03690 0.03866 0.04386 0.04546 Eigenvalues --- 0.04701 0.04959 0.05100 0.05296 0.05492 Eigenvalues --- 0.05530 0.05934 0.05996 0.06484 0.07335 Eigenvalues --- 0.07800 0.08026 0.08698 0.09182 0.11602 Eigenvalues --- 0.12125 0.12893 0.13352 0.14410 0.14588 Eigenvalues --- 0.14691 0.14788 0.15338 0.15438 0.15618 Eigenvalues --- 0.15705 0.15845 0.15963 0.16027 0.17051 Eigenvalues --- 0.18020 0.18718 0.19301 0.19722 0.20127 Eigenvalues --- 0.20953 0.21310 0.21689 0.22119 0.22418 Eigenvalues --- 0.22527 0.22572 0.22989 0.23125 0.23525 Eigenvalues --- 0.23712 0.24232 0.25092 0.25758 0.26498 Eigenvalues --- 0.27082 0.27989 0.28562 0.29732 0.31394 Eigenvalues --- 0.31479 0.31843 0.32538 0.33729 0.34027 Eigenvalues --- 0.34251 0.34399 0.34859 0.35114 0.35414 Eigenvalues --- 0.35526 0.35600 0.35758 0.35867 0.35949 Eigenvalues --- 0.36096 0.36172 0.36585 0.37100 0.37681 Eigenvalues --- 0.37916 0.38194 0.38660 0.39465 0.40618 Eigenvalues --- 0.41190 0.42244 0.42569 0.43414 0.44196 Eigenvalues --- 0.44411 0.45316 0.46444 0.46818 0.47380 Eigenvalues --- 0.48360 0.49052 0.49686 0.49898 0.51365 Eigenvalues --- 0.52148 0.53109 0.54183 0.54753 0.57134 Eigenvalues --- 0.62642 0.64033 1.31577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-5.02447084D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97275020D-03 Quartic linear search produced a step of -0.24435. 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 3.28312 -0.00000 -0.00000 0.00000 0.00000 3.28312 R2 3.25236 -0.00000 -0.00000 0.00000 -0.00000 3.25236 R3 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R4 2.53436 -0.00000 0.00000 -0.00000 0.00000 2.53436 R5 2.65095 0.00000 -0.00000 0.00000 0.00000 2.65095 R6 1.84004 0.00000 -0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 -0.00000 -0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 -0.00000 -0.00000 0.00000 -0.00000 2.54570 R9 2.72666 0.00000 0.00000 -0.00000 0.00000 2.72666 R10 2.48936 -0.00000 -0.00000 0.00000 -0.00000 2.48936 R11 2.56827 0.00000 0.00000 -0.00000 0.00000 2.56827 R12 2.48546 -0.00000 -0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 0.00000 0.00000 -0.00000 -0.00000 2.45421 R14 2.60921 -0.00000 0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 -0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 0.00000 0.00000 2.04206 R18 2.93059 -0.00000 0.00000 -0.00000 -0.00000 2.93059 R19 2.06057 0.00000 0.00000 0.00000 0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 0.00000 -0.00000 2.05881 R21 2.95057 -0.00000 0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 0.00000 -0.00000 0.00000 0.00000 2.87829 R23 2.89797 0.00000 0.00000 0.00000 0.00000 2.89797 R24 2.84359 0.00000 0.00000 -0.00000 0.00000 2.84359 R25 2.06386 0.00000 0.00000 -0.00000 0.00000 2.06386 R26 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 -0.00000 0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 -0.00000 -0.00000 0.00000 -0.00000 2.57710 R30 2.03926 -0.00000 -0.00000 0.00000 -0.00000 2.03926 R31 2.78286 -0.00000 -0.00000 -0.00000 -0.00000 2.78286 R32 2.71120 0.00000 0.00000 0.00000 0.00000 2.71120 R33 2.64195 0.00000 0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 -0.00000 0.00000 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1.55983 A2 1.87129 0.00000 0.00000 0.00000 0.00000 1.87129 A3 1.91139 0.00000 0.00000 0.00000 0.00000 1.91139 A4 2.10248 -0.00000 -0.00000 0.00000 0.00000 2.10248 A5 2.26616 -0.00000 0.00000 -0.00000 -0.00000 2.26616 A6 1.78736 -0.00000 -0.00000 -0.00000 -0.00000 1.78736 A7 1.78766 0.00000 -0.00000 0.00000 0.00000 1.78767 A8 1.96260 -0.00000 -0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 0.00000 -0.00000 0.00000 0.00000 2.00995 A10 2.12365 -0.00000 0.00000 -0.00000 0.00000 2.12365 A11 2.14956 -0.00000 -0.00000 0.00000 -0.00000 2.14956 A12 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 0.00000 0.00000 -0.00000 0.00000 2.14303 A14 2.21180 0.00000 -0.00000 0.00000 0.00000 2.21180 A15 1.95291 -0.00000 -0.00000 -0.00000 -0.00000 1.95291 A16 1.91093 -0.00000 -0.00000 -0.00000 -0.00000 1.91093 A17 1.85398 0.00000 -0.00000 0.00000 0.00000 1.85398 A18 1.92479 0.00000 0.00000 -0.00000 -0.00000 1.92479 A19 1.91805 0.00000 -0.00000 0.00000 0.00000 1.91805 A20 1.90135 -0.00000 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0.00000 0.00000 0.00000 0.00323 D101 -3.11103 0.00000 0.00000 -0.00000 -0.00000 -3.11103 D102 0.01925 -0.00000 -0.00000 -0.00000 -0.00000 0.01924 D103 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D104 3.12895 -0.00000 -0.00000 -0.00000 -0.00000 3.12895 D105 -0.02425 0.00000 0.00000 -0.00000 0.00000 -0.02424 D106 3.10847 0.00000 0.00000 0.00000 0.00000 3.10847 D107 -3.13342 0.00000 0.00000 0.00000 0.00000 -3.13342 D108 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D109 -3.14079 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D110 0.00246 -0.00000 -0.00000 -0.00000 -0.00000 0.00246 D111 0.01220 0.00000 0.00000 -0.00000 0.00000 0.01220 D112 -3.12774 0.00000 0.00000 -0.00000 0.00000 -3.12774 D113 -3.14142 0.00000 -0.00000 0.00000 0.00000 -3.14142 D114 -0.00177 0.00000 -0.00000 0.00000 0.00000 -0.00177 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00148 D116 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D117 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D121 3.13450 -0.00000 -0.00000 0.00000 -0.00000 3.13450 D122 0.00166 -0.00000 -0.00000 -0.00000 -0.00000 0.00165 D123 -0.00727 0.00000 -0.00000 0.00000 -0.00000 -0.00727 D124 -3.14011 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.468831D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003769 7.876415 6.631050 2 9 0 -2.036988 10.799001 2.860001 3 9 0 2.342022 9.516953 -0.057557 4 8 0 1.068416 8.393958 4.422416 5 7 0 1.132606 11.116090 5.112514 6 7 0 2.111773 10.809681 5.992374 7 7 0 2.806472 12.409927 4.556623 8 7 0 -0.505601 7.375513 6.475070 9 7 0 3.789899 4.382748 12.017892 10 6 0 3.088215 11.611596 5.619804 11 6 0 1.571751 12.064831 4.262930 12 6 0 -0.112461 10.386936 5.120451 13 6 0 -0.073884 9.166350 4.164596 14 6 0 -1.363324 8.305005 4.347138 15 6 0 -1.347293 7.085111 3.417971 16 6 0 -1.492546 7.846444 5.774491 17 6 0 -2.215713 7.206378 8.006593 18 6 0 -0.890218 7.013088 7.750666 19 6 0 3.003248 4.831937 11.298761 20 6 0 0.112382 6.461250 8.677429 21 6 0 -0.129390 6.399416 10.053034 22 6 0 0.812246 5.864677 10.914082 23 6 0 2.024241 5.386584 10.408651 24 6 0 2.280200 5.453677 9.037293 25 6 0 1.330362 5.987080 8.182955 26 6 0 0.038765 9.658082 2.727440 27 6 0 1.154979 9.346294 1.957270 28 6 0 1.257100 9.832062 0.665128 29 6 0 0.283168 10.631346 0.093055 30 6 0 -0.835643 10.950761 0.852023 31 6 0 -0.934571 10.461757 2.140544 32 1 0 4.037475 11.627441 6.135642 33 1 0 0.962396 12.462217 3.463876 34 1 0 0.964554 8.014167 5.312966 35 1 0 -2.224912 8.931492 4.106384 36 1 0 -2.763595 6.975283 8.907118 37 1 0 -1.055015 6.790271 10.460660 38 1 0 0.620281 5.822109 11.979965 39 1 0 3.222354 5.085796 8.647672 40 1 0 1.524209 6.036304 7.118652 41 1 0 1.941942 8.734565 2.376163 42 1 0 0.407199 10.991282 -0.920807 43 1 0 -1.632890 11.572181 0.462431 44 1 0 -0.927960 11.056596 4.845666 45 1 0 -0.261573 10.050315 6.145830 46 1 0 -0.449686 6.493831 3.603940 47 1 0 -2.225915 6.459176 3.588493 48 1 0 -1.344669 7.399037 2.372623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867954 0.000000 3 F 8.718160 5.415858 0.000000 4 O 4.661395 4.227162 4.790966 0.000000 5 N 5.469098 3.901370 5.545229 2.808978 0.000000 6 N 5.931333 5.198470 6.190786 3.064160 1.351594 7 N 7.656034 5.378913 5.465864 4.377996 2.187431 8 N 2.552660 5.209044 7.441098 2.779954 4.304903 9 N 9.347604 12.609039 13.201246 9.010413 10.004166 10 C 7.217095 5.877459 6.097275 3.983281 2.080211 11 C 6.639744 4.073516 5.074604 3.708651 1.347127 12 C 4.116344 2.997204 5.795958 2.419439 1.442886 13 C 4.041232 2.867280 4.877100 1.402822 2.481058 14 C 2.844468 2.980841 5.882155 2.434530 3.836361 15 C 3.700533 3.818375 5.621762 2.925345 5.026944 16 C 1.737350 4.184287 7.176859 2.947271 4.245023 17 C 1.721075 6.279035 9.546844 5.004215 5.905318 18 C 2.542827 6.290216 8.813913 4.101255 5.280746 19 C 8.193938 11.498804 12.302543 7.982211 9.014406 20 C 3.987576 7.568246 9.518856 4.770168 5.951219 21 C 4.706756 8.644941 10.865127 6.092356 6.946105 22 C 6.078933 9.865795 11.664314 6.971701 7.831868 23 C 6.763905 10.137552 11.256219 6.767046 7.853109 24 C 6.291263 9.239563 9.961443 5.604531 6.984538 25 C 4.976212 7.926378 9.021613 4.472509 5.981091 26 C 5.260182 2.372344 3.616784 2.351836 3.001808 27 C 6.426503 3.621316 2.344723 2.644122 3.617768 28 C 7.587607 4.074734 1.341128 4.027525 4.630709 29 C 7.819141 3.614861 2.345941 4.936182 5.113853 30 C 6.895616 2.344832 3.602874 4.786480 4.696076 31 C 5.579445 1.358924 4.057138 3.673512 3.678855 32 H 7.993418 6.950916 6.759027 4.712310 3.121944 33 H 6.840397 3.482421 4.793584 4.181001 2.135190 34 H 4.183767 4.773006 5.744416 0.973709 3.112932 35 H 2.844950 2.253081 6.207903 3.351839 4.130096 36 H 2.459717 7.191411 10.625103 6.067083 6.835618 37 H 4.432073 8.648942 11.384532 6.598573 7.218106 38 H 6.779735 10.724004 12.708982 7.995735 8.686230 39 H 7.114698 9.684963 9.807709 5.782402 7.295809 40 H 4.911858 7.314473 8.017588 3.610536 5.475597 41 H 6.580314 4.508645 2.587507 2.250825 3.716759 42 H 8.852549 4.506166 2.581160 5.977736 6.078055 43 H 7.320509 2.551361 4.504917 5.751490 5.429480 44 H 4.196442 2.288921 6.091377 3.354742 2.078624 45 H 3.532834 3.809108 6.748718 2.735424 2.036505 46 H 4.195029 4.648382 5.508127 2.566129 5.113190 47 H 3.445398 4.404597 6.596191 3.910425 5.940466 48 H 4.595073 3.503798 4.897248 3.318810 5.240265 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344784 6.324206 0.000000 9 N 8.968190 11.003330 7.624358 0.000000 10 C 1.317314 1.359067 5.620622 9.679057 0.000000 11 C 2.204088 1.315250 5.585576 11.138852 2.084753 12 C 2.426145 3.595909 3.325390 9.942504 3.463160 13 C 3.289134 4.355562 2.954956 9.974263 4.253908 14 C 4.588736 5.855037 2.475427 10.038938 5.689413 15 C 5.697816 6.848646 3.184122 10.375555 6.709015 16 C 4.671119 6.386715 1.298710 8.881524 5.931583 17 C 5.980635 8.012586 2.301880 7.754404 7.296188 18 C 5.149529 7.279648 1.380734 6.857944 6.443196 19 C 8.042754 10.145002 6.484581 1.156607 8.844294 20 C 5.487799 7.721782 2.463365 5.385442 6.688103 21 C 6.400172 8.657716 3.727751 4.825810 7.561305 22 C 7.096833 9.339942 4.870747 3.504415 8.138581 23 C 6.994365 9.175263 5.082224 2.591311 7.925647 24 C 6.163333 8.291126 4.244894 3.508568 7.088871 25 C 5.354131 7.522110 2.866248 4.830108 6.426117 26 C 4.035261 4.310309 4.421671 11.323102 4.634775 27 C 4.397615 4.343951 5.201155 11.523702 4.720504 28 C 5.483225 4.918300 6.549593 12.845051 5.573916 29 C 6.178800 5.427141 7.207824 13.912005 6.274882 30 C 5.927088 5.396131 6.671580 13.755402 6.210081 31 C 4.923195 4.860885 5.338261 12.523457 5.441525 32 H 2.097042 2.149640 6.231664 9.335295 1.080478 33 H 3.231911 2.144166 6.090719 12.101396 3.144947 34 H 3.097193 4.825704 1.979828 8.131778 4.188745 35 H 5.088358 6.133273 3.314781 10.929821 6.140254 36 H 6.853287 8.915593 3.342691 7.703664 8.157543 37 H 6.793363 9.019382 4.065624 5.629771 7.990333 38 H 7.934208 10.162911 5.829627 3.481332 8.947654 39 H 6.406781 8.399555 4.884736 3.489236 7.195279 40 H 4.939520 6.987936 2.515513 5.645366 5.981350 41 H 4.172760 4.360058 4.963721 10.738538 4.484692 42 H 7.122544 6.145837 8.282873 14.917283 7.095931 43 H 6.721917 6.096897 7.418533 14.650026 6.992058 44 H 3.258202 3.982590 4.047680 10.873788 4.127587 45 H 2.496588 4.184046 2.706014 9.111358 3.733013 46 H 5.558079 6.819850 3.003976 9.655327 6.540028 47 H 6.597049 7.853255 3.483027 10.562023 7.675522 48 H 6.056573 6.863734 4.187441 11.335476 6.923894 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334512 1.550799 0.000000 14 C 4.770539 2.548942 1.561375 0.000000 15 C 5.833728 3.914754 2.551583 1.533542 0.000000 16 C 5.428584 2.964204 2.519230 1.504764 2.480708 17 C 7.208638 4.782200 4.815586 3.914736 4.671649 18 C 6.614053 4.348078 4.261788 3.671087 4.357333 19 C 10.191509 8.873397 8.896751 8.913709 9.279593 20 C 7.281324 5.302232 5.264782 4.932400 5.493792 21 C 8.277446 6.342790 6.506359 6.140938 6.780673 22 C 9.124505 7.407569 7.565834 7.335739 7.895869 23 C 9.087003 7.585122 7.594537 7.532245 7.944926 24 C 8.185585 6.738214 6.562685 6.588087 6.884552 25 C 7.236292 5.551523 5.312897 5.228978 5.574996 26 C 3.240404 2.506112 1.523123 2.533789 3.003027 27 C 3.588901 3.563012 2.532739 3.624582 3.675318 28 C 4.245991 4.693984 3.802757 4.770296 4.680464 29 C 4.593820 5.048858 4.341791 5.120549 5.127305 30 C 4.320994 4.365819 3.838950 4.415235 4.667883 31 C 3.654588 3.092136 2.552577 3.115199 3.633717 32 H 3.127004 4.448756 5.181241 6.588320 7.550777 33 H 1.080609 2.864672 3.525283 4.844743 5.852354 34 H 4.228374 2.612864 1.929931 2.537011 3.130302 35 H 4.925137 2.758460 2.164594 1.092145 2.157139 36 H 8.140467 5.745149 5.875954 4.952003 5.669983 37 H 8.551769 6.507092 6.800647 6.305920 7.054915 38 H 9.971434 8.272091 8.529115 8.267981 8.875487 39 H 8.405794 7.187793 6.900295 7.063027 7.226943 40 H 6.670873 5.059595 4.591028 4.600668 4.800059 41 H 3.845465 3.805525 2.729191 3.872215 3.824282 42 H 5.420315 6.093610 5.424310 6.172688 6.096016 43 H 4.995620 5.041196 4.682365 5.083114 5.380574 44 H 2.757657 1.090408 2.183193 2.830075 4.241090 45 H 3.311294 1.089473 2.177593 2.737746 4.172822 46 H 5.962928 4.191634 2.756432 2.160423 1.090824 47 H 6.804446 4.716024 3.505984 2.174095 1.092175 48 H 5.817938 4.242221 2.819479 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734143 6.611648 5.701357 0.000000 20 C 3.594664 2.534811 1.472625 4.228846 0.000000 21 C 4.717840 3.031807 2.501270 3.717828 1.398058 22 C 5.971169 4.407062 3.771530 2.452553 2.418331 23 C 6.316181 5.201802 4.266670 1.434707 2.794144 24 C 5.532162 4.934322 3.760149 2.454302 2.417465 25 C 4.150511 3.753989 2.484057 3.720369 1.397432 26 C 3.861536 6.242032 5.752546 10.273625 6.754815 27 C 4.881610 7.248110 6.571918 10.538452 7.387220 28 C 6.132603 8.535324 7.922274 11.879580 8.767538 29 C 6.571724 8.977689 8.550300 12.907356 9.545175 30 C 5.856535 8.192244 7.943521 12.700844 9.071464 31 C 4.511848 6.830032 6.585495 11.448765 7.735052 32 H 6.708763 7.883439 6.941376 8.596877 6.968254 33 H 5.715859 7.639404 7.176472 11.125272 7.994703 34 H 2.505689 4.245261 3.222532 7.079025 3.802283 35 H 2.120441 4.264708 4.329258 9.791337 5.697324 36 H 3.491108 1.079132 2.201898 6.600785 2.930569 37 H 4.823600 2.746418 2.724128 4.583337 2.156614 38 H 6.860749 5.074126 4.646182 2.668897 3.401941 39 H 6.173057 5.872003 4.629506 2.672213 3.400688 40 H 3.766190 4.018026 2.680113 4.594711 2.145605 41 H 4.912545 7.164020 6.314261 9.796409 6.944149 42 H 7.637149 10.045080 9.628279 13.928203 10.617638 43 H 6.489900 8.735805 8.628746 13.577581 9.831266 44 H 3.389181 5.145284 4.978996 9.789954 6.073050 45 H 2.551516 3.920341 3.492196 8.027653 4.407973 46 H 2.761958 4.796866 4.202265 8.596214 5.104632 47 H 2.690897 4.480850 4.406198 9.457287 5.600438 48 H 3.434348 5.704161 5.410992 10.255258 6.538580 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396653 0.000000 25 C 2.407923 2.782531 2.407444 1.384415 0.000000 26 C 8.019445 9.055898 9.010483 7.906661 6.701277 27 C 8.710631 9.615800 9.373407 8.157531 7.076315 28 C 10.091491 10.999050 10.737179 9.503164 8.444346 29 C 10.829618 11.836203 11.702581 10.525958 9.386816 30 C 10.289419 11.394246 11.422266 10.340457 9.114399 31 C 8.930757 10.057807 10.142660 9.109378 7.852604 32 H 7.748611 8.151383 7.826878 7.044356 6.582828 33 H 9.020341 9.952671 9.971058 9.050924 8.020755 34 H 5.125659 6.001334 5.830363 4.707190 3.532666 35 H 6.794503 8.060672 8.386909 7.530278 6.158568 36 H 2.929809 4.248293 5.263263 5.269924 4.273341 37 H 1.084300 2.132834 3.384502 3.864727 3.394566 38 H 2.146707 1.083868 2.151700 3.398587 3.866357 39 H 3.864561 3.398807 2.151045 1.083879 2.146604 40 H 3.387749 3.865441 3.390614 2.142932 1.082932 41 H 8.287200 9.077914 8.702679 7.432987 6.453025 42 H 11.907911 12.903904 12.743002 11.547162 10.429418 43 H 10.999894 12.156945 12.270432 11.237287 9.979013 44 H 7.031623 8.173740 8.474157 7.697709 6.475917 45 H 5.349091 6.434973 6.719150 5.995852 4.816016 46 H 6.457733 7.444896 7.324643 6.168915 4.938901 47 H 6.796269 7.952867 8.107332 7.141814 5.829155 48 H 7.839953 8.942207 8.943001 7.832109 6.550525 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384208 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611051 5.565179 6.393778 7.183307 7.219544 33 H 3.042796 3.466400 3.851956 3.895623 3.512723 34 H 3.200701 3.615456 4.999272 5.878894 5.635984 35 H 2.748390 4.026712 4.977718 5.028596 4.074111 36 H 7.296509 8.323298 9.605080 10.016849 9.187273 37 H 8.320059 9.150135 10.514315 11.136958 10.472999 38 H 10.033048 10.637678 12.021264 12.827355 12.339120 39 H 8.129586 8.196789 9.492643 10.610062 10.565856 40 H 5.882734 6.142656 7.491802 8.486084 8.306108 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140400 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716114 3.950518 4.873486 4.922903 3.996111 45 H 3.453902 4.477310 5.691406 6.104951 5.400441 46 H 3.319536 3.663743 4.763771 5.475621 5.252260 47 H 4.012877 4.735692 5.661609 5.993379 5.440171 48 H 2.672652 3.195711 3.950234 4.277161 3.896932 31 32 33 34 35 31 C 0.000000 32 H 6.483893 0.000000 33 H 3.058027 4.158281 0.000000 34 H 4.434144 4.814083 4.817083 0.000000 35 H 2.805569 7.113615 4.799767 3.531291 0.000000 36 H 7.828624 8.693572 8.580112 5.281695 5.211908 37 H 9.094979 8.248482 9.230163 5.663509 6.806637 38 H 10.988999 8.918251 10.804251 7.026558 8.930659 39 H 9.408703 7.054632 9.294662 4.979285 8.067551 40 H 7.100126 6.208351 7.413864 2.735993 5.613535 41 H 3.363486 5.185911 4.004750 3.177904 4.516095 42 H 3.384171 7.960973 4.658041 6.930641 6.036836 43 H 2.129966 8.021310 4.066490 6.552394 4.538956 44 H 2.769758 5.161923 2.731036 3.613357 2.597054 45 H 4.082221 4.579218 3.808970 2.518521 3.043979 46 H 4.256886 7.273106 6.134755 2.689287 3.057134 47 H 4.448008 8.510522 6.798335 3.945997 2.525976 48 H 3.098757 7.810710 5.670025 3.788999 2.475716 36 37 38 39 40 36 H 0.000000 37 H 2.316672 0.000000 38 H 4.714108 2.460131 0.000000 39 H 6.282441 4.948540 4.291516 0.000000 40 H 4.739785 4.288343 4.949276 2.474887 0.000000 41 H 8.239571 8.838615 10.122361 7.367821 5.472322 42 H 11.080175 12.219835 13.899485 11.591189 9.509596 43 H 9.681049 11.097981 13.068806 11.517150 9.215123 44 H 6.043349 7.053073 8.983047 8.205535 6.031826 45 H 4.831216 5.465821 7.258961 6.560747 4.499742 46 H 5.806003 6.889768 8.470763 6.395754 4.056943 47 H 5.370590 6.979062 8.883889 7.560760 5.167617 48 H 6.700190 8.116085 9.932208 8.098459 5.710718 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441465 5.919385 4.469396 0.000000 45 H 4.560380 7.160310 6.041325 1.774007 0.000000 46 H 3.499744 6.436975 6.087585 4.752836 4.375519 47 H 4.900833 6.914265 6.022189 4.939781 4.826478 48 H 3.547600 5.178798 4.598591 4.434786 4.737032 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338056 0.0735405 0.0655825 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1361242693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0950176481 Hartrees. 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-44707.chk" B after Tr= -0.000013 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000303 -0.000000187 2 9 -0.000000013 -0.000000198 -0.000000163 3 9 0.000000273 0.000000356 0.000000248 4 8 0.000000365 0.000000331 0.000000249 5 7 -0.000000174 -0.000000160 0.000000182 6 7 -0.000000433 0.000000178 0.000000119 7 7 -0.000000122 0.000000214 0.000000270 8 7 0.000000208 -0.000000179 0.000000044 9 7 -0.000000428 0.000000362 -0.000000174 10 6 -0.000000256 0.000000408 0.000000344 11 6 -0.000000195 0.000000046 0.000000255 12 6 0.000000022 -0.000000040 0.000000089 13 6 -0.000000095 0.000000132 -0.000000116 14 6 0.000000158 -0.000000191 -0.000000238 15 6 0.000000223 0.000000002 -0.000000262 16 6 0.000000083 -0.000000113 -0.000000173 17 6 -0.000000124 -0.000000402 -0.000000404 18 6 -0.000000061 -0.000000109 0.000000003 19 6 0.000000206 -0.000000235 0.000000519 20 6 -0.000000205 -0.000000051 0.000000018 21 6 -0.000000155 -0.000000103 -0.000000064 22 6 -0.000000361 -0.000000092 -0.000000073 23 6 -0.000000192 0.000000026 0.000000163 24 6 0.000000124 0.000000052 -0.000000007 25 6 -0.000000112 -0.000000028 -0.000000166 26 6 0.000000109 0.000000039 -0.000000121 27 6 0.000000245 0.000000210 -0.000000013 28 6 0.000000247 0.000000171 0.000000220 29 6 0.000000247 0.000000111 0.000000102 30 6 0.000000210 -0.000000019 -0.000000050 31 6 0.000000131 0.000000035 -0.000000023 32 1 -0.000000391 0.000000325 0.000000404 33 1 -0.000000161 0.000000070 0.000000067 34 1 -0.000000013 -0.000000188 -0.000000016 35 1 0.000000018 -0.000000162 -0.000000106 36 1 -0.000000118 -0.000000352 -0.000000313 37 1 -0.000000198 -0.000000281 -0.000000177 38 1 -0.000000271 -0.000000154 -0.000000092 39 1 0.000000069 0.000000105 0.000000082 40 1 0.000000147 0.000000094 -0.000000033 41 1 0.000000138 0.000000272 0.000000089 42 1 0.000000270 0.000000195 0.000000076 43 1 0.000000139 0.000000022 -0.000000094 44 1 -0.000000197 0.000000047 -0.000000044 45 1 -0.000000265 -0.000000128 0.000000031 46 1 0.000000318 -0.000000038 -0.000000033 47 1 0.000000305 -0.000000185 -0.000000311 48 1 0.000000387 -0.000000092 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000519 RMS 0.000000202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000482 RMS 0.000000075 Search for a local minimum. Step number 197 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 192 193 194 195 196 197 DE= -1.14D-11 DEPred=-3.47D-11 R= 3.28D-01 Trust test= 3.28D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00062 0.00230 0.00382 0.00454 0.00634 Eigenvalues --- 0.00799 0.00851 0.01066 0.01454 0.01549 Eigenvalues --- 0.01635 0.01730 0.01760 0.01837 0.01910 Eigenvalues --- 0.01945 0.02052 0.02122 0.02125 0.02162 Eigenvalues --- 0.02181 0.02218 0.02247 0.02311 0.02339 Eigenvalues --- 0.02418 0.02565 0.02668 0.02702 0.02881 Eigenvalues --- 0.03276 0.03662 0.03920 0.04350 0.04554 Eigenvalues --- 0.04696 0.04850 0.05010 0.05345 0.05483 Eigenvalues --- 0.05530 0.05916 0.06070 0.06473 0.07268 Eigenvalues --- 0.07826 0.08072 0.08699 0.09357 0.11508 Eigenvalues --- 0.12370 0.13033 0.13548 0.14453 0.14619 Eigenvalues --- 0.14804 0.14928 0.15265 0.15383 0.15535 Eigenvalues --- 0.15700 0.15780 0.15923 0.16101 0.17025 Eigenvalues --- 0.17902 0.18648 0.19485 0.19682 0.20172 Eigenvalues --- 0.20908 0.21279 0.21723 0.22126 0.22345 Eigenvalues --- 0.22509 0.22574 0.22938 0.23119 0.23593 Eigenvalues --- 0.23686 0.24055 0.25091 0.25654 0.26715 Eigenvalues --- 0.27150 0.27935 0.28440 0.29746 0.31271 Eigenvalues --- 0.31652 0.32287 0.32659 0.33567 0.33925 Eigenvalues --- 0.34274 0.34487 0.34745 0.35115 0.35411 Eigenvalues --- 0.35545 0.35572 0.35766 0.35865 0.36043 Eigenvalues --- 0.36195 0.36229 0.36813 0.37310 0.37744 Eigenvalues --- 0.38145 0.38278 0.38706 0.39714 0.40613 Eigenvalues --- 0.41558 0.42275 0.42623 0.43005 0.44172 Eigenvalues --- 0.44722 0.45294 0.46337 0.46951 0.47261 Eigenvalues --- 0.48046 0.48856 0.49427 0.49938 0.51232 Eigenvalues --- 0.52234 0.52561 0.54432 0.55096 0.57756 Eigenvalues --- 0.63150 0.63626 1.30184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-9.64116272D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.16450665D-04 Quartic linear search produced a step of -0.47108. Iteration 1 RMS(Cart)= 0.00002164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 -0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 -0.00000 0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 -0.00000 -0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 -0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 0.00000 -0.00000 0.00000 0.00000 2.65095 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55414 -0.00000 0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 0.00000 0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 -0.00000 -0.00000 0.00000 -0.00000 2.72666 R10 2.48936 0.00000 0.00000 0.00000 0.00000 2.48936 R11 2.56827 -0.00000 -0.00000 -0.00000 -0.00000 2.56826 R12 2.48546 0.00000 0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 -0.00000 0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 -0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 0.00000 -0.00000 -0.00000 -0.00000 2.04206 R18 2.93059 -0.00000 0.00000 -0.00000 -0.00000 2.93059 R19 2.06057 0.00000 -0.00000 0.00000 0.00000 2.06057 R20 2.05881 0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95057 -0.00000 0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 0.00000 -0.00000 0.00000 0.00000 2.87829 R23 2.89797 -0.00000 -0.00000 0.00000 0.00000 2.89797 R24 2.84359 0.00000 -0.00000 -0.00000 -0.00000 2.84359 R25 2.06386 0.00000 -0.00000 0.00000 0.00000 2.06386 R26 2.06136 0.00000 -0.00000 0.00000 0.00000 2.06136 R27 2.06391 0.00000 -0.00000 0.00000 0.00000 2.06391 R28 2.06258 -0.00000 0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 -0.00000 0.00000 -0.00000 0.00000 2.57710 R30 2.03926 -0.00000 0.00000 -0.00000 0.00000 2.03926 R31 2.78286 -0.00000 0.00000 -0.00000 -0.00000 2.78286 R32 2.71120 0.00000 -0.00000 0.00000 -0.00000 2.71120 R33 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 0.00000 0.00000 -0.00000 0.00000 2.64076 R35 2.61441 -0.00000 0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 -0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 0.00000 -0.00000 0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 0.00000 -0.00000 0.00000 0.00000 2.63929 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R41 2.04824 0.00000 -0.00000 0.00000 -0.00000 2.04824 R42 2.04644 0.00000 0.00000 -0.00000 0.00000 2.04644 R43 2.62958 -0.00000 0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 0.00000 -0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 -0.00000 0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 -0.00000 0.00000 -0.00000 0.00000 2.61484 R48 2.62515 -0.00000 0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 0.00000 -0.00000 0.00000 2.61111 R51 2.04715 0.00000 -0.00000 0.00000 0.00000 2.04715 A1 1.55983 -0.00000 0.00000 -0.00000 -0.00000 1.55983 A2 1.87129 0.00000 -0.00000 0.00000 0.00000 1.87129 A3 1.91139 -0.00000 -0.00000 0.00000 -0.00000 1.91139 A4 2.10248 -0.00000 -0.00000 -0.00000 -0.00000 2.10248 A5 2.26616 0.00000 0.00000 -0.00000 0.00000 2.26616 A6 1.78736 0.00000 0.00000 -0.00000 0.00000 1.78736 A7 1.78767 -0.00000 -0.00000 0.00000 0.00000 1.78767 A8 1.96260 -0.00000 0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 0.00000 -0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 -0.00000 -0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 0.00000 0.00000 0.00000 0.00000 2.14956 A12 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 -0.00000 -0.00000 0.00000 -0.00000 2.14303 A14 2.21180 -0.00000 -0.00000 0.00000 0.00000 2.21180 A15 1.95291 -0.00000 0.00000 -0.00000 -0.00000 1.95291 A16 1.91093 0.00000 0.00000 -0.00000 0.00000 1.91093 A17 1.85398 -0.00000 -0.00000 0.00000 -0.00000 1.85398 A18 1.92479 -0.00000 0.00000 0.00000 0.00000 1.92479 A19 1.91805 0.00000 -0.00000 0.00000 -0.00000 1.91805 A20 1.90135 -0.00000 -0.00000 0.00000 -0.00000 1.90135 A21 1.91807 0.00000 -0.00000 -0.00000 -0.00000 1.91807 A22 1.92542 -0.00000 0.00000 0.00000 0.00000 1.92542 A23 1.86601 0.00000 -0.00000 0.00000 0.00000 1.86601 A24 1.91940 0.00000 -0.00000 -0.00000 -0.00000 1.91940 A25 1.90637 -0.00000 0.00000 0.00000 0.00000 1.90637 A26 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A27 1.93838 0.00000 0.00000 0.00000 0.00000 1.93838 A28 1.92829 -0.00000 -0.00000 0.00000 0.00000 1.92829 A29 1.88523 -0.00000 -0.00000 -0.00000 -0.00000 1.88523 A30 1.91050 -0.00000 0.00000 -0.00000 -0.00000 1.91050 A31 1.90815 -0.00000 -0.00000 0.00000 0.00000 1.90815 A32 1.89248 0.00000 -0.00000 0.00000 -0.00000 1.89248 A33 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A34 1.93145 0.00000 -0.00000 0.00000 0.00000 1.93145 A35 1.93000 0.00000 -0.00000 0.00000 0.00000 1.93000 A36 1.90150 -0.00000 0.00000 -0.00000 -0.00000 1.90149 A37 1.89358 0.00000 -0.00000 0.00000 0.00000 1.89358 A38 1.89263 -0.00000 0.00000 -0.00000 0.00000 1.89263 A39 1.98376 -0.00000 -0.00000 0.00000 0.00000 1.98376 A40 2.13780 0.00000 0.00000 -0.00000 -0.00000 2.13780 A41 2.16149 -0.00000 -0.00000 0.00000 -0.00000 2.16149 A42 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A43 2.11514 -0.00000 0.00000 -0.00000 0.00000 2.11514 A44 2.23918 -0.00000 0.00000 -0.00000 -0.00000 2.23918 A45 1.98987 0.00000 0.00000 -0.00000 -0.00000 1.98987 A46 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A47 2.21023 0.00000 -0.00000 0.00000 0.00000 2.21023 A48 2.11537 0.00000 -0.00000 0.00000 -0.00000 2.11537 A49 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A50 2.07588 0.00000 0.00000 -0.00000 0.00000 2.07588 A51 2.10804 -0.00000 -0.00000 0.00000 -0.00000 2.10804 A52 2.09622 0.00000 -0.00000 0.00000 -0.00000 2.09622 A53 2.07874 -0.00000 0.00000 -0.00000 0.00000 2.07874 A54 2.09142 0.00000 0.00000 0.00000 0.00000 2.09142 A55 2.10213 -0.00000 -0.00000 0.00000 -0.00000 2.10213 A56 2.08960 -0.00000 0.00000 -0.00000 -0.00000 2.08960 A57 2.09402 0.00000 -0.00000 -0.00000 -0.00000 2.09402 A58 2.09751 -0.00000 -0.00000 0.00000 0.00000 2.09751 A59 2.09166 -0.00000 0.00000 -0.00000 0.00000 2.09166 A60 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A61 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A62 2.10055 0.00000 -0.00000 -0.00000 -0.00000 2.10055 A63 2.10640 -0.00000 -0.00000 0.00000 -0.00000 2.10640 A64 2.08099 0.00000 -0.00000 0.00000 0.00000 2.08100 A65 2.09578 -0.00000 0.00000 -0.00000 -0.00000 2.09578 A66 2.10508 0.00000 0.00000 -0.00000 -0.00000 2.10508 A67 2.13234 -0.00000 -0.00000 0.00000 0.00000 2.13234 A68 2.04530 -0.00000 0.00000 -0.00000 0.00000 2.04530 A69 2.09118 0.00000 0.00000 -0.00000 0.00000 2.09118 A70 2.09001 -0.00000 -0.00000 -0.00000 -0.00000 2.09001 A71 2.10194 -0.00000 0.00000 0.00000 0.00000 2.10194 A72 2.07174 -0.00000 0.00000 -0.00000 0.00000 2.07174 A73 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A74 2.13734 0.00000 -0.00000 0.00000 0.00000 2.13734 A75 2.06441 -0.00000 0.00000 -0.00000 0.00000 2.06441 A76 2.09257 0.00000 -0.00000 0.00000 0.00000 2.09257 A77 2.12621 -0.00000 -0.00000 -0.00000 -0.00000 2.12621 A78 2.07805 -0.00000 0.00000 -0.00000 -0.00000 2.07805 A79 2.12719 -0.00000 0.00000 -0.00000 -0.00000 2.12719 A80 2.07795 0.00000 -0.00000 0.00000 0.00000 2.07795 A81 2.07980 0.00000 0.00000 -0.00000 -0.00000 2.07980 A82 2.05327 -0.00000 -0.00000 0.00000 0.00000 2.05327 A83 2.15009 0.00000 -0.00000 -0.00000 -0.00000 2.15009 A84 3.13950 0.00000 0.00000 -0.00000 -0.00000 3.13950 A85 3.14453 -0.00000 -0.00000 -0.00000 -0.00000 3.14453 D1 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D2 3.12332 -0.00000 -0.00000 0.00000 -0.00000 3.12332 D3 0.00786 0.00000 0.00000 -0.00000 0.00000 0.00786 D4 -3.11158 0.00000 -0.00000 0.00000 -0.00000 -3.11158 D5 1.15824 0.00000 0.00001 0.00001 0.00002 1.15826 D6 -0.96104 0.00000 0.00001 0.00001 0.00002 -0.96102 D7 -3.05790 0.00000 0.00001 0.00001 0.00002 -3.05788 D8 0.00897 0.00000 0.00000 0.00000 0.00000 0.00897 D9 3.07334 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3.13816 D117 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D120 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D121 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D122 0.00165 0.00000 0.00000 -0.00000 0.00000 0.00165 D123 -0.00727 0.00000 0.00000 0.00000 0.00000 -0.00727 D124 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.200381D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003767 7.876420 6.631050 2 9 0 -2.036996 10.798998 2.859990 3 9 0 2.342017 9.516948 -0.057561 4 8 0 1.068414 8.393973 4.422418 5 7 0 1.132602 11.116087 5.112526 6 7 0 2.111740 10.809691 5.992422 7 7 0 2.806494 12.409897 4.556655 8 7 0 -0.505599 7.375516 6.475066 9 7 0 3.789911 4.382757 12.017881 10 6 0 3.088200 11.611590 5.619864 11 6 0 1.571781 12.064805 4.262932 12 6 0 -0.112472 10.386946 5.120445 13 6 0 -0.073889 9.166358 4.164593 14 6 0 -1.363326 8.305008 4.347136 15 6 0 -1.347293 7.085113 3.417971 16 6 0 -1.492546 7.846448 5.774490 17 6 0 -2.215709 7.206381 8.006592 18 6 0 -0.890214 7.013092 7.750663 19 6 0 3.003258 4.831941 11.298750 20 6 0 0.112387 6.461253 8.677424 21 6 0 -0.129379 6.399429 10.053031 22 6 0 0.812259 5.864688 10.914077 23 6 0 2.024248 5.386586 10.408642 24 6 0 2.280201 5.453670 9.037282 25 6 0 1.330361 5.987074 8.182946 26 6 0 0.038759 9.658084 2.727436 27 6 0 1.154974 9.346295 1.957267 28 6 0 1.257095 9.832057 0.665123 29 6 0 0.283161 10.631338 0.093046 30 6 0 -0.835650 10.950755 0.852013 31 6 0 -0.934578 10.461756 2.140536 32 1 0 4.037443 11.627440 6.135731 33 1 0 0.962452 12.462177 3.463851 34 1 0 0.964544 8.014168 5.312963 35 1 0 -2.224916 8.931493 4.106383 36 1 0 -2.763589 6.975287 8.907118 37 1 0 -1.054999 6.790291 10.460659 38 1 0 0.620300 5.822128 11.979961 39 1 0 3.222351 5.085781 8.647658 40 1 0 1.524204 6.036292 7.118642 41 1 0 1.941937 8.734568 2.376163 42 1 0 0.407192 10.991269 -0.920817 43 1 0 -1.632897 11.572173 0.462418 44 1 0 -0.927961 11.056613 4.845646 45 1 0 -0.261602 10.050328 6.145823 46 1 0 -0.449689 6.493830 3.603949 47 1 0 -2.225918 6.459182 3.588486 48 1 0 -1.344658 7.399037 2.372622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867957 0.000000 3 F 8.718157 5.415858 0.000000 4 O 4.661392 4.227163 4.790965 0.000000 5 N 5.469087 3.901386 5.545244 2.808964 0.000000 6 N 5.931301 5.198486 6.190840 3.064169 1.351594 7 N 7.656022 5.378947 5.465884 4.377967 2.187431 8 N 2.552661 5.209048 7.441093 2.779953 4.304892 9 N 9.347603 12.609043 13.201235 9.010408 10.004147 10 C 7.217067 5.877486 6.097332 3.983274 2.080211 11 C 6.639743 4.073547 5.074593 3.708614 1.347127 12 C 4.116340 2.997205 5.795960 2.419437 1.442886 13 C 4.041230 2.867280 4.877099 1.402822 2.481057 14 C 2.844468 2.980842 5.882153 2.434532 3.836358 15 C 3.700534 3.818374 5.621757 2.925350 5.026942 16 C 1.737350 4.184291 7.176856 2.947270 4.245014 17 C 1.721075 6.279040 9.546839 5.004212 5.905303 18 C 2.542828 6.290221 8.813908 4.101252 5.280731 19 C 8.193938 11.498809 12.302533 7.982207 9.014390 20 C 3.987576 7.568251 9.518849 4.770164 5.951203 21 C 4.706757 8.644944 10.865118 6.092348 6.946082 22 C 6.078933 9.865798 11.664304 6.971694 7.831845 23 C 6.763905 10.137557 11.256210 6.767043 7.853093 24 C 6.291262 9.239571 9.961436 5.604531 6.984531 25 C 4.976211 7.926385 9.021608 4.472510 5.981084 26 C 5.260181 2.372344 3.616783 2.351836 3.001820 27 C 6.426500 3.621316 2.344723 2.644122 3.617779 28 C 7.587605 4.074733 1.341128 4.027525 4.630726 29 C 7.819141 3.614861 2.345941 4.936182 5.113874 30 C 6.895618 2.344832 3.602873 4.786481 4.696097 31 C 5.579447 1.358923 4.057138 3.673512 3.678873 32 H 7.993381 6.950943 6.759105 4.712312 3.121944 33 H 6.840411 3.482457 4.793528 4.180953 2.135190 34 H 4.183757 4.773007 5.744414 0.973709 3.112928 35 H 2.844949 2.253084 6.207903 3.351840 4.130097 36 H 2.459718 7.191416 10.625099 6.067080 6.835603 37 H 4.432073 8.648943 11.384521 6.598562 7.218077 38 H 6.779735 10.724007 12.708970 7.995726 8.686203 39 H 7.114697 9.684972 9.807704 5.782406 7.295807 40 H 4.911857 7.314481 8.017585 3.610544 5.475599 41 H 6.580310 4.508644 2.587507 2.250824 3.716765 42 H 8.852549 4.506165 2.581160 5.977736 6.078078 43 H 7.320512 2.551362 4.504916 5.751490 5.429503 44 H 4.196459 2.288920 6.091368 3.354742 2.078625 45 H 3.532816 3.809098 6.748725 2.735430 2.036505 46 H 4.195022 4.648386 5.508132 2.566140 5.113190 47 H 3.445404 4.404589 6.596182 3.910433 5.940465 48 H 4.595078 3.503797 4.897235 3.318807 5.240263 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344763 6.324181 0.000000 9 N 8.968160 11.003272 7.624357 0.000000 10 C 1.317315 1.359067 5.620595 9.679001 0.000000 11 C 2.204088 1.315249 5.585559 11.138815 2.084753 12 C 2.426144 3.595908 3.325396 9.942511 3.463160 13 C 3.289145 4.355556 2.954958 9.974263 4.253913 14 C 4.588734 5.855033 2.475427 10.038936 5.689411 15 C 5.697823 6.848641 3.184119 10.375551 6.709018 16 C 4.671100 6.386700 1.298710 8.881523 5.931563 17 C 5.980596 8.012563 2.301880 7.754404 7.296149 18 C 5.149495 7.279619 1.380734 6.857943 6.443157 19 C 8.042724 10.144949 6.484580 1.156607 8.844242 20 C 5.487764 7.721743 2.463365 5.385442 6.688057 21 C 6.400122 8.657669 3.727750 4.825809 7.561244 22 C 7.096786 9.339890 4.870746 3.504414 8.138518 23 C 6.994335 9.175215 5.082223 2.591310 7.925596 24 C 6.163320 8.291086 4.244894 3.508568 7.088836 25 C 5.354118 7.522075 2.866248 4.830108 6.426086 26 C 4.035292 4.310322 4.421671 11.323100 4.634804 27 C 4.397659 4.343962 5.201152 11.523696 4.720545 28 C 5.483275 4.918325 6.549589 12.845044 5.573970 29 C 6.178847 5.427181 7.207822 13.912000 6.274938 30 C 5.927126 5.396174 6.671581 13.755400 6.210129 31 C 4.923224 4.860916 5.338263 12.523457 5.441560 32 H 2.097042 2.149640 6.231632 9.335224 1.080478 33 H 3.231910 2.144165 6.090707 12.101363 3.144947 34 H 3.097203 4.825683 1.979819 8.131776 4.188741 35 H 5.088354 6.133281 3.314781 10.929819 6.140256 36 H 6.853243 8.915568 3.342690 7.703663 8.157499 37 H 6.793302 9.019333 4.065621 5.629771 7.990264 38 H 7.934154 10.162855 5.829625 3.481331 8.947583 39 H 6.406783 8.399519 4.884737 3.489236 7.195257 40 H 4.939525 6.987911 2.515515 5.645366 5.981336 41 H 4.172805 4.360052 4.963715 10.738529 4.484726 42 H 7.122593 6.145882 8.282871 14.917277 7.095992 43 H 6.721951 6.096946 7.418535 14.650027 6.992106 44 H 3.258197 3.982594 4.047700 10.873805 4.127585 45 H 2.496581 4.184046 2.706022 9.111377 3.733008 46 H 5.558091 6.819841 3.003966 9.655314 6.540034 47 H 6.597053 7.853250 3.483031 10.562028 7.675523 48 H 6.056583 6.863730 4.187436 11.335465 6.923901 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334500 1.550799 0.000000 14 C 4.770535 2.548942 1.561375 0.000000 15 C 5.833719 3.914754 2.551584 1.533542 0.000000 16 C 5.428576 2.964205 2.519230 1.504764 2.480708 17 C 7.208629 4.782200 4.815585 3.914735 4.671648 18 C 6.614037 4.348083 4.261788 3.671087 4.357331 19 C 10.191476 8.873405 8.896752 8.913708 9.279588 20 C 7.281302 5.302238 5.264783 4.932399 5.493789 21 C 8.277419 6.342790 6.506357 6.140936 6.780671 22 C 9.124475 7.407571 7.565832 7.335737 7.895866 23 C 9.086973 7.585131 7.594538 7.532244 7.944921 24 C 8.185559 6.738228 6.562689 6.588087 6.884546 25 C 7.236270 5.551537 5.312902 5.228978 5.574990 26 C 3.240402 2.506113 1.523124 2.533789 3.003025 27 C 3.588888 3.563014 2.532739 3.624581 3.675314 28 C 4.245988 4.693986 3.802757 4.770294 4.680460 29 C 4.593834 5.048860 4.341791 5.120548 5.127301 30 C 4.321019 4.365820 3.838951 4.415236 4.667880 31 C 3.654608 3.092137 2.552577 3.115200 3.633716 32 H 3.127004 4.448756 5.181251 6.588318 7.550784 33 H 1.080609 2.864673 3.525261 4.844738 5.852337 34 H 4.228351 2.612873 1.929932 2.537004 3.130292 35 H 4.925145 2.758457 2.164594 1.092145 2.157140 36 H 8.140460 5.745149 5.875953 4.952003 5.669982 37 H 8.551741 6.507086 6.800641 6.305917 7.054914 38 H 9.971402 8.272090 8.529112 8.267979 8.875484 39 H 8.405770 7.187811 6.900303 7.063027 7.226936 40 H 6.670855 5.059614 4.591037 4.600669 4.800051 41 H 3.845438 3.805527 2.729190 3.872212 3.824277 42 H 5.420332 6.093612 5.424310 6.172687 6.096011 43 H 4.995653 5.041197 4.682366 5.083116 5.380573 44 H 2.757665 1.090408 2.183194 2.830085 4.241098 45 H 3.311297 1.089473 2.177593 2.737738 4.172817 46 H 5.962915 4.191638 2.756439 2.160423 1.090824 47 H 6.804439 4.716024 3.505985 2.174095 1.092176 48 H 5.817927 4.242218 2.819474 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611648 5.701356 0.000000 20 C 3.594663 2.534811 1.472624 4.228846 0.000000 21 C 4.717839 3.031808 2.501270 3.717828 1.398058 22 C 5.971168 4.407062 3.771529 2.452553 2.418331 23 C 6.316180 5.201802 4.266669 1.434707 2.794143 24 C 5.532162 4.934321 3.760149 2.454302 2.417465 25 C 4.150511 3.753988 2.484057 3.720369 1.397432 26 C 3.861536 6.242032 5.752546 10.273624 6.754814 27 C 4.881607 7.248107 6.571915 10.538446 7.387216 28 C 6.132601 8.535320 7.922271 11.879574 8.767533 29 C 6.571724 8.977688 8.550299 12.907352 9.545173 30 C 5.856536 8.192246 7.943522 12.700844 9.071465 31 C 4.511849 6.830034 6.585497 11.448767 7.735054 32 H 6.708739 7.883387 6.941327 8.596808 6.968196 33 H 5.715857 7.639410 7.176465 11.125243 7.994689 34 H 2.505679 4.245252 3.222525 7.079024 3.802278 35 H 2.120441 4.264707 4.329257 9.791337 5.697323 36 H 3.491108 1.079132 2.201898 6.600785 2.930568 37 H 4.823598 2.746420 2.724128 4.583337 2.156614 38 H 6.860748 5.074127 4.646182 2.668896 3.401941 39 H 6.173057 5.872002 4.629505 2.672214 3.400688 40 H 3.766191 4.018024 2.680113 4.594711 2.145605 41 H 4.912541 7.164015 6.314255 9.796401 6.944142 42 H 7.637149 10.045079 9.628277 13.928198 10.617636 43 H 6.489902 8.735809 8.628749 13.577583 9.831269 44 H 3.389199 5.145304 4.979017 9.789973 6.073070 45 H 2.551509 3.920335 3.492201 8.027673 4.407985 46 H 2.761951 4.796855 4.202253 8.596201 5.104619 47 H 2.690902 4.480856 4.406204 9.457291 5.600443 48 H 3.434348 5.704161 5.410988 10.255248 6.538574 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396653 0.000000 25 C 2.407923 2.782531 2.407444 1.384415 0.000000 26 C 8.019442 9.055895 9.010483 7.906663 6.701280 27 C 8.710624 9.615793 9.373402 8.157529 7.076313 28 C 10.091484 10.999043 10.737174 9.503161 8.444343 29 C 10.829614 11.836198 11.702578 10.525957 9.386815 30 C 10.289418 11.394245 11.422266 10.340460 9.114402 31 C 8.930757 10.057807 10.142661 9.109382 7.852608 32 H 7.748532 8.151301 7.826812 7.044312 6.582789 33 H 9.020327 9.952652 9.971034 9.050899 8.020734 34 H 5.125651 6.001328 5.830361 4.707192 3.532668 35 H 6.794501 8.060671 8.386908 7.530279 6.158569 36 H 2.929811 4.248294 5.263262 5.269922 4.273339 37 H 1.084300 2.132834 3.384502 3.864727 3.394566 38 H 2.146707 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398807 2.151046 1.083879 2.146604 40 H 3.387749 3.865442 3.390614 2.142932 1.082932 41 H 8.287191 9.077905 8.702671 7.432982 6.453021 42 H 11.907907 12.903899 12.742998 11.547160 10.429416 43 H 10.999896 12.156946 12.270435 11.237291 9.979017 44 H 7.031639 8.173756 8.474177 7.697733 6.475942 45 H 5.349096 6.434983 6.719169 5.995879 4.816041 46 H 6.457721 7.444883 7.324629 6.168901 4.938886 47 H 6.796277 7.952874 8.107336 7.141816 5.829157 48 H 7.839949 8.942201 8.942992 7.832097 6.550514 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611088 5.565233 6.393847 7.183376 7.219600 33 H 3.042770 3.466350 3.851911 3.895604 3.512730 34 H 3.200701 3.615455 4.999272 5.878893 5.635984 35 H 2.748391 4.026712 4.977718 5.028598 4.074114 36 H 7.296508 8.323295 9.605078 10.016849 9.187275 37 H 8.320053 9.150126 10.514306 11.136952 10.472997 38 H 10.033044 10.637670 12.021256 12.827350 12.339118 39 H 8.129591 8.196789 9.492641 10.610062 10.565859 40 H 5.882739 6.142657 7.491801 8.486085 8.306112 41 H 2.144379 1.081201 2.145029 3.400279 3.866459 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166306 1.083303 44 H 2.716109 3.950512 4.873477 4.922894 3.996103 45 H 3.453902 4.477315 5.691410 6.104952 5.400438 46 H 3.319543 3.663749 4.763777 5.475627 5.252267 47 H 4.012873 4.735686 5.661600 5.993369 5.440162 48 H 2.672645 3.195699 3.950222 4.277152 3.896927 31 32 33 34 35 31 C 0.000000 32 H 6.483934 0.000000 33 H 3.058034 4.158280 0.000000 34 H 4.434145 4.814083 4.817053 0.000000 35 H 2.805571 7.113615 4.799780 3.531285 0.000000 36 H 7.828626 8.693512 8.580123 5.281686 5.211907 37 H 9.094977 8.248393 9.230153 5.663498 6.806635 38 H 10.988998 8.918158 10.804233 7.026550 8.930657 39 H 9.408709 7.054605 9.294633 4.979291 8.067552 40 H 7.100133 6.208335 7.413843 2.735999 5.613537 41 H 3.363486 5.185962 4.004688 3.177903 4.516094 42 H 3.384171 7.961049 4.658025 6.930641 6.036837 43 H 2.129966 8.021365 4.066515 6.552395 4.538960 44 H 2.769751 5.161918 2.731050 3.613368 2.597063 45 H 4.082216 4.579211 3.808976 2.518539 3.043962 46 H 4.256893 7.273117 6.134732 2.689277 3.057134 47 H 4.448002 8.510525 6.798322 3.945991 2.525973 48 H 3.098754 7.810723 5.670002 3.788984 2.475722 36 37 38 39 40 36 H 0.000000 37 H 2.316677 0.000000 38 H 4.714111 2.460131 0.000000 39 H 6.282438 4.948540 4.291517 0.000000 40 H 4.739782 4.288343 4.949276 2.474886 0.000000 41 H 8.239565 8.838604 10.122350 7.367819 5.472322 42 H 11.080175 12.219829 13.899479 11.591188 9.509596 43 H 9.681053 11.097981 13.068806 11.517155 9.215128 44 H 6.043369 7.053085 8.983061 8.205560 6.031853 45 H 4.831208 5.465815 7.258966 6.560780 4.499774 46 H 5.805991 6.889757 8.470751 6.395739 4.056927 47 H 5.370596 6.979071 8.883897 7.560759 5.167615 48 H 6.700192 8.116083 9.932203 8.098444 5.710705 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441459 5.919375 4.469388 0.000000 45 H 4.560389 7.160311 6.041320 1.774007 0.000000 46 H 3.499749 6.436981 6.087591 4.752846 4.375520 47 H 4.900829 6.914253 6.022180 4.939789 4.826472 48 H 3.547586 5.178789 4.598589 4.434788 4.737024 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338053 0.0735406 0.0655826 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1363882745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0952816701 Hartrees. 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-44707.chk" B after Tr= 0.000000 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000395 -0.000000187 2 9 -0.000000003 -0.000000126 -0.000000104 3 9 0.000000420 0.000000279 0.000000124 4 8 -0.000000065 -0.000000010 0.000000148 5 7 0.000000119 0.000000128 0.000000047 6 7 -0.000000261 0.000000213 0.000000196 7 7 -0.000000109 0.000000522 0.000000080 8 7 0.000000020 -0.000000156 -0.000000157 9 7 -0.000000086 -0.000000042 0.000000195 10 6 -0.000000462 -0.000000115 0.000000497 11 6 -0.000000554 0.000000123 0.000000354 12 6 -0.000000304 0.000000098 0.000000039 13 6 0.000000180 -0.000000132 -0.000000009 14 6 0.000000168 -0.000000086 -0.000000303 15 6 0.000000386 -0.000000134 -0.000000044 16 6 -0.000000006 -0.000000131 -0.000000152 17 6 -0.000000045 -0.000000306 -0.000000119 18 6 -0.000000238 -0.000000098 -0.000000164 19 6 -0.000000036 0.000000175 0.000000187 20 6 -0.000000058 -0.000000148 -0.000000088 21 6 -0.000000192 -0.000000101 -0.000000087 22 6 -0.000000323 -0.000000114 -0.000000006 23 6 -0.000000195 -0.000000026 0.000000029 24 6 0.000000005 0.000000057 -0.000000019 25 6 -0.000000039 0.000000020 -0.000000066 26 6 0.000000155 0.000000061 0.000000063 27 6 0.000000192 0.000000107 0.000000168 28 6 0.000000269 0.000000319 0.000000043 29 6 0.000000262 0.000000173 0.000000019 30 6 0.000000083 0.000000023 0.000000036 31 6 0.000000059 -0.000000027 -0.000000079 32 1 -0.000000217 0.000000338 0.000000396 33 1 -0.000000135 0.000000108 0.000000176 34 1 0.000000099 0.000000155 -0.000000044 35 1 0.000000014 -0.000000202 -0.000000230 36 1 -0.000000122 -0.000000362 -0.000000343 37 1 -0.000000260 -0.000000255 -0.000000152 38 1 -0.000000271 -0.000000149 -0.000000035 39 1 0.000000092 0.000000127 0.000000135 40 1 0.000000087 0.000000060 0.000000036 41 1 0.000000256 0.000000239 0.000000134 42 1 0.000000313 0.000000198 0.000000069 43 1 0.000000137 -0.000000042 -0.000000072 44 1 -0.000000140 -0.000000221 0.000000012 45 1 -0.000000127 0.000000021 -0.000000051 46 1 0.000000267 0.000000034 -0.000000167 47 1 0.000000301 -0.000000165 -0.000000245 48 1 0.000000361 -0.000000032 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000554 RMS 0.000000193 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 0.000000054 Search for a local minimum. Step number 198 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 192 193 194 195 196 197 198 DE= -1.00D-11 DEPred=-2.20D-11 R= 4.55D-01 Trust test= 4.55D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00004 0.00081 0.00260 0.00373 0.00557 Eigenvalues --- 0.00661 0.00745 0.00948 0.01380 0.01459 Eigenvalues --- 0.01534 0.01654 0.01780 0.01838 0.01920 Eigenvalues --- 0.01964 0.02003 0.02088 0.02103 0.02156 Eigenvalues --- 0.02168 0.02209 0.02231 0.02266 0.02387 Eigenvalues --- 0.02506 0.02600 0.02620 0.02730 0.02909 Eigenvalues --- 0.03141 0.03324 0.03634 0.04118 0.04410 Eigenvalues --- 0.04657 0.04803 0.05195 0.05279 0.05492 Eigenvalues --- 0.05544 0.05819 0.06460 0.06860 0.07127 Eigenvalues --- 0.07730 0.08110 0.08504 0.09167 0.11119 Eigenvalues --- 0.11561 0.12287 0.13787 0.14159 0.14664 Eigenvalues --- 0.14682 0.15141 0.15221 0.15386 0.15578 Eigenvalues --- 0.15660 0.15721 0.15896 0.16159 0.16665 Eigenvalues --- 0.17561 0.18382 0.19175 0.19544 0.20036 Eigenvalues --- 0.20595 0.21110 0.21572 0.21693 0.22217 Eigenvalues --- 0.22403 0.22604 0.22959 0.23114 0.23217 Eigenvalues --- 0.23772 0.24171 0.25241 0.25807 0.26110 Eigenvalues --- 0.27160 0.27721 0.28365 0.29052 0.29811 Eigenvalues --- 0.30521 0.31632 0.31971 0.32451 0.33572 Eigenvalues --- 0.34116 0.34680 0.34726 0.35144 0.35321 Eigenvalues --- 0.35468 0.35508 0.35736 0.35780 0.35938 Eigenvalues --- 0.36011 0.36194 0.36554 0.36952 0.37229 Eigenvalues --- 0.37790 0.38032 0.38597 0.39528 0.39899 Eigenvalues --- 0.41357 0.41502 0.42598 0.43389 0.43648 Eigenvalues --- 0.44187 0.44921 0.45820 0.46563 0.47260 Eigenvalues --- 0.48104 0.48573 0.49658 0.50281 0.51512 Eigenvalues --- 0.52080 0.52802 0.53989 0.54425 0.56682 Eigenvalues --- 0.63317 0.63810 1.31056 Eigenvalue 1 is 4.24D-05 Eigenvector: D75 D73 D76 D74 D61 1 0.32044 0.31946 0.29834 0.29736 -0.22577 D60 D62 D55 D54 D56 1 -0.22174 -0.22033 -0.21450 -0.21046 -0.20905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-3.54999403D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 -0.00000 0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 0.00000 0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 0.00000 0.00000 0.00000 2.53436 R5 2.65095 -0.00000 0.00000 0.00001 0.00001 2.65096 R6 1.84004 -0.00000 0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 -0.00000 0.00000 -0.00001 -0.00001 2.55414 R8 2.54570 -0.00000 0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 0.00000 0.00000 0.00000 0.00000 2.72666 R10 2.48936 -0.00000 0.00000 0.00000 0.00000 2.48936 R11 2.56826 0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 0.00000 0.00000 0.00000 0.00000 2.48547 R13 2.45421 -0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.93059 0.00000 0.00000 0.00001 0.00001 2.93060 R19 2.06057 -0.00000 0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R21 2.95057 0.00000 0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 0.00000 0.00000 0.00000 0.00000 2.87829 R23 2.89797 -0.00000 0.00000 0.00000 0.00000 2.89798 R24 2.84359 0.00000 0.00000 -0.00000 -0.00000 2.84359 R25 2.06386 0.00000 0.00000 0.00000 0.00000 2.06386 R26 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 0.00000 0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 -0.00000 0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 -0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78286 0.00000 0.00000 -0.00000 -0.00000 2.78285 R32 2.71120 0.00000 0.00000 0.00000 0.00000 2.71120 R33 2.64195 0.00000 0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 0.00000 0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 0.00000 0.00000 0.00000 0.00000 2.64087 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63929 0.00000 0.00000 0.00000 0.00000 2.63929 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61617 R41 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 -0.00000 0.00000 0.00000 0.00000 2.04644 R43 2.62958 0.00000 0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 0.00000 0.00000 0.00000 0.00000 2.63054 R45 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R46 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 -0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 0.00000 0.00000 -0.00000 -0.00000 1.55983 A2 1.87129 0.00000 0.00000 0.00001 0.00001 1.87130 A3 1.91139 0.00000 0.00000 0.00000 0.00000 1.91139 A4 2.10248 -0.00000 0.00000 0.00000 0.00000 2.10248 A5 2.26616 -0.00000 0.00000 -0.00000 -0.00000 2.26615 A6 1.78736 -0.00000 0.00000 0.00000 0.00000 1.78736 A7 1.78767 -0.00000 0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 0.00000 0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 0.00000 0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A11 2.14956 -0.00000 0.00000 -0.00000 -0.00000 2.14956 A12 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 0.00000 0.00000 0.00000 0.00000 2.14303 A14 2.21180 -0.00000 0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 0.00000 0.00000 -0.00000 -0.00000 1.95291 A16 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A17 1.85398 -0.00000 0.00000 -0.00000 -0.00000 1.85398 A18 1.92479 -0.00000 0.00000 -0.00000 -0.00000 1.92479 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91806 A20 1.90135 0.00000 0.00000 0.00000 0.00000 1.90136 A21 1.91807 0.00000 0.00000 0.00000 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0.00162 D121 3.13450 -0.00000 0.00000 -0.00001 -0.00001 3.13449 D122 0.00165 -0.00000 0.00000 0.00000 0.00000 0.00166 D123 -0.00727 -0.00000 0.00000 -0.00001 -0.00001 -0.00728 D124 -3.14012 -0.00000 0.00000 0.00001 0.00001 -3.14011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000545 0.000006 NO RMS Displacement 0.000095 0.000004 NO Predicted change in Energy=-2.853511D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003801 7.876278 6.630994 2 9 0 -2.036994 10.799007 2.860037 3 9 0 2.342018 9.517050 -0.057555 4 8 0 1.068403 8.393913 4.422392 5 7 0 1.132636 11.116045 5.112519 6 7 0 2.111802 10.809632 5.992373 7 7 0 2.806495 12.409895 4.556640 8 7 0 -0.505603 7.375503 6.475056 9 7 0 3.789937 4.382904 12.017930 10 6 0 3.088243 11.611554 5.619812 11 6 0 1.571771 12.064800 4.262948 12 6 0 -0.112441 10.386905 5.120467 13 6 0 -0.073890 9.166327 4.164591 14 6 0 -1.363332 8.304985 4.347124 15 6 0 -1.347309 7.085096 3.417945 16 6 0 -1.492558 7.846404 5.774469 17 6 0 -2.215744 7.206236 8.006534 18 6 0 -0.890232 7.013030 7.750636 19 6 0 3.003266 4.832060 11.298802 20 6 0 0.112374 6.461231 8.677413 21 6 0 -0.129348 6.399559 10.053034 22 6 0 0.812293 5.864859 10.914102 23 6 0 2.024247 5.386657 10.408673 24 6 0 2.280158 5.453596 9.037297 25 6 0 1.330310 5.986951 8.182940 26 6 0 0.038756 9.658088 2.727444 27 6 0 1.154971 9.346326 1.957266 28 6 0 1.257093 9.832131 0.665138 29 6 0 0.283161 10.631434 0.093087 30 6 0 -0.835651 10.950825 0.852063 31 6 0 -0.934581 10.461780 2.140569 32 1 0 4.037503 11.627398 6.135651 33 1 0 0.962421 12.462181 3.463888 34 1 0 0.964548 8.014105 5.312936 35 1 0 -2.224922 8.931472 4.106377 36 1 0 -2.763633 6.975066 8.907036 37 1 0 -1.054936 6.790512 10.460649 38 1 0 0.620370 5.822416 11.979997 39 1 0 3.222280 5.085630 8.647681 40 1 0 1.524120 6.036062 7.118624 41 1 0 1.941935 8.734587 2.376142 42 1 0 0.407196 10.991405 -0.920763 43 1 0 -1.632894 11.572261 0.462489 44 1 0 -0.927937 11.056578 4.845703 45 1 0 -0.261536 10.050273 6.145844 46 1 0 -0.449767 6.493741 3.603990 47 1 0 -2.225997 6.459231 3.588377 48 1 0 -1.344561 7.399031 2.372600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867974 0.000000 3 F 8.718176 5.415857 0.000000 4 O 4.661406 4.227165 4.790977 0.000000 5 N 5.469183 3.901377 5.545183 2.808987 0.000000 6 N 5.931424 5.198475 6.190750 3.064183 1.351591 7 N 7.656119 5.378922 5.465810 4.378025 2.187431 8 N 2.552662 5.209021 7.441114 2.779943 4.304880 9 N 9.347600 12.608985 13.201260 9.010390 10.004056 10 C 7.217186 5.877469 6.097237 3.983313 2.080210 11 C 6.639821 4.073522 5.074550 3.708668 1.347125 12 C 4.116418 2.997211 5.795940 2.419446 1.442888 13 C 4.041256 2.867278 4.877103 1.402825 2.481062 14 C 2.844466 2.980838 5.882170 2.434525 3.836372 15 C 3.700489 3.818384 5.621800 2.925334 5.026953 16 C 1.737349 4.184278 7.176876 2.947270 4.245041 17 C 1.721075 6.279043 9.546862 5.004225 5.905385 18 C 2.542826 6.290201 8.813932 4.101255 5.280756 19 C 8.193933 11.498757 12.302570 7.982199 9.014312 20 C 3.987573 7.568219 9.518877 4.770163 5.951193 21 C 4.706754 8.644851 10.865100 6.092305 6.945972 22 C 6.078930 9.865708 11.664296 6.971657 7.831726 23 C 6.763899 10.137510 11.256245 6.767037 7.853032 24 C 6.291256 9.239575 9.961517 5.604566 6.984556 25 C 4.976204 7.926406 9.021691 4.472558 5.981151 26 C 5.260200 2.372344 3.616784 2.351843 3.001799 27 C 6.426520 3.621315 2.344723 2.644132 3.617738 28 C 7.587623 4.074732 1.341128 4.027535 4.630672 29 C 7.819158 3.614860 2.345940 4.936192 5.113820 30 C 6.895634 2.344832 3.602873 4.786489 4.696056 31 C 5.579463 1.358923 4.057137 3.673518 3.678850 32 H 7.993511 6.950927 6.758996 4.712349 3.121944 33 H 6.840467 3.482424 4.793500 4.181002 2.135191 34 H 4.183786 4.773012 5.744427 0.973708 3.112949 35 H 2.844957 2.253079 6.207912 3.351839 4.130118 36 H 2.459722 7.191434 10.625123 6.067096 6.835714 37 H 4.432067 8.648802 11.384460 6.598485 7.217909 38 H 6.779734 10.723885 12.708936 7.995669 8.686034 39 H 7.114690 9.685012 9.807827 5.782472 7.295881 40 H 4.911847 7.314557 8.017717 3.610651 5.475760 41 H 6.580332 4.508643 2.587507 2.250835 3.716728 42 H 8.852567 4.506166 2.581160 5.977748 6.078017 43 H 7.320528 2.551364 4.504916 5.751499 5.429464 44 H 4.196521 2.288934 6.091362 3.354751 2.078626 45 H 3.532937 3.809118 6.748702 2.735426 2.036504 46 H 4.194907 4.648448 5.508301 2.566179 5.113253 47 H 3.445362 4.404527 6.596199 3.910453 5.940483 48 H 4.595080 3.503840 4.897195 3.318710 5.240215 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344771 6.324193 0.000000 9 N 8.968072 11.003209 7.624354 0.000000 10 C 1.317315 1.359068 5.620614 9.678929 0.000000 11 C 2.204085 1.315252 5.585554 11.138740 2.084754 12 C 2.426144 3.595911 3.325362 9.942414 3.463162 13 C 3.289146 4.355577 2.954941 9.974228 4.253926 14 C 4.588754 5.855053 2.475425 10.038933 5.689434 15 C 5.697832 6.848664 3.184138 10.375591 6.709036 16 C 4.671147 6.386738 1.298711 8.881520 5.931612 17 C 5.980715 8.012660 2.301881 7.754400 7.296269 18 C 5.149551 7.279667 1.380735 6.857941 6.443221 19 C 8.042653 10.144903 6.484581 1.156606 8.844190 20 C 5.487781 7.721766 2.463365 5.385440 6.688090 21 C 6.400036 8.657578 3.727729 4.825818 7.561167 22 C 7.096683 9.339789 4.870731 3.504425 8.138424 23 C 6.994286 9.175188 5.082223 2.591311 7.925568 24 C 6.163362 8.291165 4.244911 3.508559 7.088911 25 C 5.354210 7.522193 2.866273 4.830102 6.426205 26 C 4.035261 4.310311 4.421665 11.323077 4.634781 27 C 4.397599 4.343931 5.201162 11.523696 4.720492 28 C 5.483198 4.918262 6.549601 12.845049 5.573890 29 C 6.178775 5.427103 7.207827 13.911991 6.274856 30 C 5.927074 5.396110 6.671575 13.755372 6.210068 31 C 4.923194 4.860885 5.338250 12.523421 5.441528 32 H 2.097044 2.149641 6.231663 9.335159 1.080479 33 H 3.231908 2.144166 6.090692 12.101290 3.144947 34 H 3.097223 4.825735 1.979819 8.131752 4.188781 35 H 5.088382 6.133296 3.314775 10.929807 6.140281 36 H 6.853395 8.915696 3.342690 7.703652 8.157654 37 H 6.793162 9.019171 4.065579 5.629787 7.990124 38 H 7.933999 10.162689 5.829603 3.481349 8.947428 39 H 6.406873 8.399664 4.884765 3.489218 7.195390 40 H 4.939715 6.988133 2.515563 5.645357 5.981558 41 H 4.172744 4.360037 4.963734 10.738545 4.484680 42 H 7.122511 6.145786 8.282879 14.917272 7.095895 43 H 6.721902 6.096875 7.418526 14.649989 6.992043 44 H 3.258196 3.982587 4.047650 10.873688 4.127583 45 H 2.496580 4.184041 2.705984 9.111252 3.733005 46 H 5.558140 6.819946 3.003937 9.655315 6.540112 47 H 6.597096 7.853274 3.483134 10.562195 7.675566 48 H 6.056517 6.863677 4.187428 11.335453 6.923835 11 12 13 14 15 11 C 0.000000 12 C 2.527299 0.000000 13 C 3.334520 1.550805 0.000000 14 C 4.770548 2.548957 1.561375 0.000000 15 C 5.833739 3.914770 2.551588 1.533544 0.000000 16 C 5.428598 2.964218 2.519231 1.504763 2.480705 17 C 7.208699 4.782250 4.815601 3.914733 4.671617 18 C 6.614061 4.348077 4.261785 3.671085 4.357330 19 C 10.191415 8.873317 8.896725 8.913710 9.279633 20 C 7.281300 5.302200 5.264770 4.932397 5.493805 21 C 8.277310 6.342668 6.506292 6.140910 6.780693 22 C 9.124358 7.407445 7.565772 7.335718 7.895899 23 C 9.086928 7.585054 7.594514 7.532245 7.944959 24 C 8.185612 6.738221 6.562711 6.588108 6.884579 25 C 7.236359 5.551565 5.312940 5.229003 5.575010 26 C 3.240397 2.506112 1.523126 2.533793 3.003041 27 C 3.588871 3.563002 2.532743 3.624592 3.675343 28 C 4.245948 4.693970 3.802760 4.770307 4.680497 29 C 4.593778 5.048846 4.341794 5.120560 5.127341 30 C 4.320968 4.365812 3.838953 4.415243 4.667912 31 C 3.654582 3.092137 2.552578 3.115201 3.633735 32 H 3.127006 4.448759 5.181264 6.588344 7.550803 33 H 1.080609 2.864674 3.525278 4.844742 5.852351 34 H 4.228395 2.612878 1.929939 2.537013 3.130293 35 H 4.925153 2.758484 2.164598 1.092146 2.157139 36 H 8.140557 5.745221 5.875979 4.952002 5.669938 37 H 8.551562 6.506911 6.800536 6.305865 7.054923 38 H 9.971227 8.271924 8.529027 8.267949 8.875520 39 H 8.405883 7.187845 6.900356 7.063064 7.226973 40 H 6.671045 5.059723 4.591133 4.600718 4.800063 41 H 3.845436 3.805514 2.729194 3.872224 3.824304 42 H 5.420265 6.093595 5.424314 6.172702 6.096057 43 H 4.995595 5.041191 4.682369 5.083124 5.380607 44 H 2.757654 1.090408 2.183199 2.830091 4.241112 45 H 3.311289 1.089472 2.177599 2.737770 4.172842 46 H 5.963015 4.191684 2.756497 2.160429 1.090823 47 H 6.804447 4.716041 3.505989 2.174096 1.092175 48 H 5.817888 4.242203 2.819428 2.172522 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432061 0.000000 18 C 2.227676 1.363743 0.000000 19 C 7.734142 6.611642 5.701355 0.000000 20 C 3.594662 2.534807 1.472623 4.228845 0.000000 21 C 4.717819 3.031821 2.501266 3.717831 1.398058 22 C 5.971154 4.407069 3.771526 2.452556 2.418330 23 C 6.316179 5.201794 4.266666 1.434708 2.794142 24 C 5.532175 4.934304 3.760147 2.454302 2.417463 25 C 4.150528 3.753968 2.484056 3.720370 1.397431 26 C 3.861540 6.242046 5.752548 10.273610 6.754810 27 C 4.881621 7.248127 6.571930 10.538458 7.387230 28 C 6.132615 8.535339 7.922286 11.879590 8.767549 29 C 6.571733 8.977703 8.550307 12.907353 9.545178 30 C 5.856539 8.192256 7.943520 12.700824 9.071456 31 C 4.511847 6.830043 6.585491 11.448739 7.735040 32 H 6.708796 7.883525 6.941407 8.596767 6.968247 33 H 5.715865 7.639458 7.176474 11.125182 7.994675 34 H 2.505696 4.245277 3.222536 7.079009 3.802279 35 H 2.120439 4.264709 4.329253 9.791328 5.697316 36 H 3.491108 1.079132 2.201893 6.600768 2.930558 37 H 4.823557 2.746449 2.724117 4.583344 2.156611 38 H 6.860727 5.074142 4.646179 2.668900 3.401941 39 H 6.173080 5.871980 4.629505 2.672211 3.400688 40 H 3.766224 4.017994 2.680112 4.594712 2.145604 41 H 4.912560 7.164040 6.314279 9.796429 6.944168 42 H 7.637161 10.045095 9.628288 13.928204 10.617645 43 H 6.489903 8.735817 8.628744 13.577554 9.831255 44 H 3.389192 5.145331 4.978989 9.789865 6.073011 45 H 2.551544 3.920413 3.492200 8.027556 4.407933 46 H 2.761900 4.796740 4.202183 8.596205 5.104574 47 H 2.690944 4.480874 4.406286 9.457459 5.600560 48 H 3.434351 5.704151 5.410978 10.255244 6.538563 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406329 1.397486 0.000000 24 C 2.780699 2.417883 1.396655 0.000000 25 C 2.407925 2.782534 2.407445 1.384415 0.000000 26 C 8.019386 9.055845 9.010471 7.906699 6.701328 27 C 8.710590 9.615766 9.373415 8.157588 7.076381 28 C 10.091450 10.999016 10.737190 9.503225 8.444413 29 C 10.829565 11.836156 11.702581 10.526011 9.386877 30 C 10.289352 11.394183 11.422250 10.340496 9.114450 31 C 8.930685 10.057740 10.142637 9.109408 7.852647 32 H 7.748473 8.151222 7.826798 7.044405 6.582927 33 H 9.020210 9.952532 9.970986 9.050944 8.020811 34 H 5.125612 6.001291 5.830350 4.707218 3.532712 35 H 6.794464 8.060639 8.386900 7.530295 6.158591 36 H 2.929842 4.248308 5.263245 5.269882 4.273295 37 H 1.084300 2.132838 3.384505 3.864728 3.394565 38 H 2.146709 1.083868 2.151700 3.398589 3.866359 39 H 3.864562 3.398809 2.151046 1.083879 2.146605 40 H 3.387750 3.865444 3.390616 2.142934 1.082932 41 H 8.287174 9.077896 8.702700 7.433054 6.453100 42 H 11.907860 12.903860 12.743005 11.547219 10.429482 43 H 10.999821 12.156875 12.270410 11.237321 9.979060 44 H 7.031491 8.173604 8.474080 7.697710 6.475951 45 H 5.348955 6.434833 6.719065 5.995845 4.816049 46 H 6.457686 7.444865 7.324622 6.168891 4.938855 47 H 6.796417 7.953032 8.107492 7.141950 5.829268 48 H 7.839946 8.942201 8.942986 7.832081 6.550493 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819037 2.426256 1.383716 0.000000 30 C 2.439838 2.785403 2.380335 1.389171 0.000000 31 C 1.392023 2.375724 2.716024 2.388276 1.381738 32 H 5.611063 5.565176 6.393760 7.183287 7.219535 33 H 3.042769 3.466344 3.851882 3.895553 3.512676 34 H 3.200710 3.615467 4.999283 5.878905 5.635995 35 H 2.748393 4.026719 4.977725 5.028603 4.074116 36 H 7.296530 8.323319 9.605100 10.016870 9.187294 37 H 8.319954 9.150050 10.514227 11.136855 10.472881 38 H 10.032966 10.637617 12.021201 12.827276 12.339024 39 H 8.129662 8.196886 9.492746 10.610157 10.565935 40 H 5.882844 6.142779 7.491924 8.486201 8.306215 41 H 2.144378 1.081200 2.145028 3.400279 3.866460 42 H 3.901652 3.398308 2.140402 1.082984 2.165462 43 H 3.404188 3.867989 3.379518 2.166306 1.083304 44 H 2.716117 3.950511 4.873474 4.922892 3.996106 45 H 3.453903 4.477302 5.691394 6.104942 5.400438 46 H 3.319651 3.663895 4.763935 5.475777 5.252391 47 H 4.012854 4.735693 5.661599 5.993347 5.440119 48 H 2.672606 3.195641 3.950191 4.277159 3.896956 31 32 33 34 35 31 C 0.000000 32 H 6.483900 0.000000 33 H 3.058005 4.158282 0.000000 34 H 4.434154 4.814124 4.817091 0.000000 35 H 2.805570 7.113644 4.799777 3.531298 0.000000 36 H 7.828645 8.693688 8.580197 5.281713 5.211915 37 H 9.094858 8.248273 9.229964 5.663431 6.806567 38 H 10.988900 8.918015 10.804055 7.026497 8.930611 39 H 9.408772 7.054758 9.294739 4.979341 8.067586 40 H 7.100227 6.208572 7.414015 2.736107 5.613586 41 H 3.363485 5.185910 4.004697 3.177915 4.516102 42 H 3.384172 7.960941 4.657963 6.930654 6.036845 43 H 2.129968 8.021298 4.066451 6.552406 4.538963 44 H 2.769762 5.161917 2.731041 3.613371 2.597084 45 H 4.082225 4.579210 3.808971 2.518532 3.044015 46 H 4.256992 7.273193 6.134834 2.689292 3.057140 47 H 4.447955 8.510580 6.798303 3.946051 2.525926 48 H 3.098767 7.810650 5.669971 3.788916 2.475762 36 37 38 39 40 36 H 0.000000 37 H 2.316769 0.000000 38 H 4.714146 2.460138 0.000000 39 H 6.282387 4.948541 4.291518 0.000000 40 H 4.739722 4.288340 4.949278 2.474890 0.000000 41 H 8.239591 8.838548 10.122318 7.367929 5.472454 42 H 11.080197 12.219733 13.899406 11.591289 9.509715 43 H 9.681072 11.097855 13.068700 11.517225 9.215226 44 H 6.043422 7.052877 8.982864 8.205581 6.031943 45 H 4.831311 5.465626 7.258779 6.560781 4.499863 46 H 5.805854 6.889708 8.470736 6.395742 4.056889 47 H 5.370593 6.979201 8.884066 7.560889 5.167697 48 H 6.700177 8.116078 9.932208 8.098425 5.710671 41 42 43 44 45 41 H 0.000000 42 H 4.279980 0.000000 43 H 4.949128 2.532340 0.000000 44 H 4.441457 5.919371 4.469392 0.000000 45 H 4.560370 7.160298 6.041325 1.774008 0.000000 46 H 3.499892 6.437139 6.087708 4.752892 4.375543 47 H 4.900859 6.914235 6.022128 4.939780 4.826524 48 H 3.547503 5.178807 4.598643 4.434802 4.737025 46 47 48 46 H 0.000000 47 H 1.776633 0.000000 48 H 1.771025 1.771516 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338048 0.0735411 0.0655824 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1352064921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0940998980 Hartrees. 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-44707.chk" B after Tr= 0.000186 -0.000005 -0.000015 Rot= 1.000000 -0.000000 0.000002 -0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000540 -0.000000765 -0.000000412 2 9 -0.000000319 -0.000000256 -0.000000116 3 9 0.000000220 0.000000152 0.000000276 4 8 0.000000374 0.000002270 -0.000002181 5 7 -0.000003554 -0.000000177 -0.000000115 6 7 0.000001651 -0.000000788 0.000002302 7 7 -0.000001890 -0.000000250 0.000000759 8 7 -0.000001028 -0.000000457 0.000000703 9 7 0.000000750 -0.000000319 0.000001823 10 6 -0.000000772 0.000000795 -0.000000351 11 6 0.000003001 0.000000700 -0.000002212 12 6 0.000000767 -0.000001980 -0.000001255 13 6 0.000001701 -0.000000728 0.000001053 14 6 -0.000000466 0.000000911 -0.000000875 15 6 0.000000223 0.000000597 0.000000151 16 6 0.000000917 -0.000000970 -0.000000266 17 6 -0.000000274 -0.000000164 0.000001115 18 6 0.000000396 -0.000000424 -0.000001536 19 6 -0.000001241 0.000000463 -0.000002455 20 6 -0.000000210 0.000000281 0.000000486 21 6 -0.000000289 -0.000001321 -0.000000140 22 6 0.000000613 0.000000122 -0.000000494 23 6 -0.000000890 0.000000334 0.000000511 24 6 -0.000000217 -0.000000601 0.000000611 25 6 0.000000770 0.000000813 0.000000276 26 6 -0.000000309 0.000000172 0.000000559 27 6 -0.000000411 0.000000028 -0.000000070 28 6 0.000000356 0.000000886 -0.000000333 29 6 0.000000718 -0.000000054 0.000000081 30 6 0.000000060 -0.000000076 -0.000000040 31 6 0.000000553 0.000000339 0.000000514 32 1 -0.000000648 0.000000133 0.000000219 33 1 -0.000000554 0.000000433 0.000000958 34 1 -0.000001126 0.000000825 0.000000484 35 1 0.000000565 0.000000087 -0.000000555 36 1 -0.000000100 0.000000342 -0.000000118 37 1 -0.000000380 -0.000000069 -0.000000086 38 1 -0.000000328 -0.000000204 -0.000000146 39 1 0.000000064 0.000000240 0.000000040 40 1 0.000000119 -0.000000148 -0.000000169 41 1 0.000000805 -0.000000207 0.000000486 42 1 0.000000203 -0.000000105 0.000000463 43 1 0.000000280 -0.000000349 0.000000241 44 1 -0.000000164 -0.000000209 -0.000000242 45 1 -0.000000644 -0.000000563 0.000000188 46 1 0.000000874 0.000000340 -0.000000184 47 1 0.000000351 -0.000000283 0.000000258 48 1 0.000000022 0.000000202 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003554 RMS 0.000000845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003197 RMS 0.000000551 Search for a local minimum. Step number 199 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 192 193 194 195 196 197 198 199 DE= 4.72D-10 DEPred=-2.85D-11 R=-1.65D+01 Trust test=-1.65D+01 RLast= 5.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00176 0.00242 0.00263 0.00395 0.00416 Eigenvalues --- 0.00685 0.00794 0.00992 0.01320 0.01463 Eigenvalues --- 0.01623 0.01653 0.01688 0.01779 0.01852 Eigenvalues --- 0.01956 0.01988 0.02040 0.02118 0.02157 Eigenvalues --- 0.02164 0.02208 0.02233 0.02265 0.02376 Eigenvalues --- 0.02426 0.02453 0.02586 0.02648 0.02769 Eigenvalues --- 0.03305 0.03440 0.03775 0.04328 0.04594 Eigenvalues --- 0.04743 0.04881 0.05138 0.05256 0.05467 Eigenvalues --- 0.05536 0.05677 0.06017 0.06435 0.07091 Eigenvalues --- 0.07522 0.08015 0.08419 0.08956 0.11406 Eigenvalues --- 0.11887 0.12591 0.13589 0.14069 0.14527 Eigenvalues --- 0.14689 0.15006 0.15356 0.15433 0.15535 Eigenvalues --- 0.15641 0.15865 0.15915 0.16121 0.17448 Eigenvalues --- 0.17547 0.17781 0.18329 0.18808 0.20115 Eigenvalues --- 0.20974 0.21536 0.21758 0.21969 0.22311 Eigenvalues --- 0.22518 0.22564 0.22817 0.23157 0.23433 Eigenvalues --- 0.23551 0.24248 0.25262 0.25402 0.26742 Eigenvalues --- 0.27536 0.27910 0.28047 0.29079 0.30976 Eigenvalues --- 0.31091 0.31349 0.32369 0.32836 0.33889 Eigenvalues --- 0.34187 0.34595 0.34691 0.35078 0.35236 Eigenvalues --- 0.35516 0.35542 0.35614 0.35804 0.35942 Eigenvalues --- 0.35977 0.36359 0.36453 0.36723 0.36963 Eigenvalues --- 0.38036 0.38626 0.38839 0.39781 0.40547 Eigenvalues --- 0.41293 0.41954 0.42656 0.43036 0.43894 Eigenvalues --- 0.44162 0.45501 0.46458 0.46489 0.47371 Eigenvalues --- 0.47563 0.48524 0.49385 0.50250 0.51696 Eigenvalues --- 0.52222 0.53250 0.54194 0.55006 0.56408 Eigenvalues --- 0.62306 0.63084 1.30981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-3.13878308D-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: 0.05131 0.94869 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.25236 0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R4 2.53436 -0.00000 -0.00000 0.00000 -0.00000 2.53436 R5 2.65096 -0.00000 -0.00001 -0.00000 -0.00001 2.65095 R6 1.84004 0.00000 0.00000 -0.00000 0.00000 1.84004 R7 2.55414 0.00000 0.00001 0.00000 0.00001 2.55414 R8 2.54570 0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 -0.00000 -0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 -0.00000 -0.00000 -0.00000 -0.00000 2.48936 R11 2.56827 -0.00000 -0.00000 0.00000 0.00000 2.56827 R12 2.48547 -0.00000 -0.00000 0.00000 -0.00000 2.48546 R13 2.45421 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0.00000 2.78286 R32 2.71120 -0.00000 -0.00000 0.00000 -0.00000 2.71120 R33 2.64195 -0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 0.00000 0.00000 -0.00000 0.00000 2.64076 R35 2.61441 -0.00000 -0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64087 -0.00000 -0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 -0.00000 0.00000 -0.00000 2.63929 R40 2.61617 -0.00000 -0.00000 0.00000 0.00000 2.61617 R41 2.04824 0.00000 -0.00000 0.00000 0.00000 2.04824 R42 2.04644 0.00000 -0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 -0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63054 -0.00000 -0.00000 0.00000 -0.00000 2.63054 R45 2.61577 -0.00000 -0.00000 0.00000 0.00000 2.61577 R46 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R47 2.61484 -0.00000 -0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 0.00000 0.00000 0.00000 0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 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3.13755 D97 -0.00038 -0.00000 -0.00001 -0.00000 -0.00001 -0.00038 D98 -3.13678 0.00000 0.00001 0.00000 0.00001 -3.13677 D99 3.13962 -0.00000 -0.00000 -0.00000 -0.00000 3.13962 D100 0.00322 0.00000 0.00001 0.00000 0.00001 0.00323 D101 -3.11102 -0.00000 -0.00001 -0.00000 -0.00001 -3.11103 D102 0.01925 -0.00000 -0.00001 -0.00000 -0.00001 0.01924 D103 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00132 D104 3.12895 0.00000 0.00000 0.00000 0.00000 3.12895 D105 -0.02425 -0.00000 0.00000 -0.00000 0.00000 -0.02424 D106 3.10846 0.00000 0.00001 0.00000 0.00001 3.10848 D107 -3.13341 -0.00000 -0.00001 -0.00000 -0.00001 -3.13342 D108 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D109 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D110 0.00246 -0.00000 -0.00000 -0.00000 -0.00000 0.00246 D111 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D112 -3.12773 -0.00000 -0.00000 0.00000 -0.00000 -3.12774 D113 -3.14141 -0.00000 -0.00000 -0.00000 -0.00001 -3.14142 D114 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00177 D115 -0.00149 0.00000 0.00000 -0.00000 0.00000 -0.00148 D116 3.13816 0.00000 0.00001 0.00000 0.00001 3.13816 D117 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D118 3.14122 0.00000 0.00000 0.00000 0.00001 3.14123 D119 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D120 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00162 D121 3.13449 0.00000 0.00001 0.00000 0.00001 3.13450 D122 0.00166 -0.00000 -0.00000 -0.00000 -0.00000 0.00165 D123 -0.00728 0.00000 0.00001 0.00000 0.00001 -0.00727 D124 -3.14011 -0.00000 -0.00001 -0.00000 -0.00001 -3.14012 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000505 0.000006 NO RMS Displacement 0.000093 0.000004 NO Predicted change in Energy=-5.626808D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003761 7.876436 6.631058 2 9 0 -2.036993 10.798991 2.859989 3 9 0 2.342028 9.516948 -0.057556 4 8 0 1.068421 8.393974 4.422423 5 7 0 1.132595 11.116102 5.112515 6 7 0 2.111747 10.809714 5.992398 7 7 0 2.806460 12.409944 4.556635 8 7 0 -0.505598 7.375513 6.475070 9 7 0 3.789896 4.382710 12.017875 10 6 0 3.088190 11.611631 5.619833 11 6 0 1.571748 12.064834 4.262924 12 6 0 -0.112471 10.386946 5.120446 13 6 0 -0.073883 9.166356 4.164596 14 6 0 -1.363319 8.305005 4.347138 15 6 0 -1.347280 7.085106 3.417978 16 6 0 -1.492542 7.846449 5.774493 17 6 0 -2.215706 7.206396 8.006600 18 6 0 -0.890213 7.013096 7.750669 19 6 0 3.003246 4.831908 11.298748 20 6 0 0.112386 6.461249 8.677428 21 6 0 -0.129371 6.399443 10.053038 22 6 0 0.812263 5.864694 10.914082 23 6 0 2.024240 5.386563 10.408643 24 6 0 2.280184 5.453629 9.037280 25 6 0 1.330348 5.987043 8.182946 26 6 0 0.038766 9.658083 2.727439 27 6 0 1.154983 9.346294 1.957271 28 6 0 1.257104 9.832057 0.665127 29 6 0 0.283170 10.631337 0.093049 30 6 0 -0.835643 10.950750 0.852013 31 6 0 -0.934572 10.461752 2.140537 32 1 0 4.037440 11.627491 6.135688 33 1 0 0.962403 12.462203 3.463854 34 1 0 0.964551 8.014170 5.312967 35 1 0 -2.224910 8.931486 4.106380 36 1 0 -2.763585 6.975307 8.907128 37 1 0 -1.054980 6.790327 10.460669 38 1 0 0.620312 5.822149 11.979968 39 1 0 3.222324 5.085719 8.647653 40 1 0 1.524183 6.036247 7.118640 41 1 0 1.941947 8.734570 2.376168 42 1 0 0.407201 10.991268 -0.920814 43 1 0 -1.632891 11.572166 0.462418 44 1 0 -0.927968 11.056603 4.845653 45 1 0 -0.261589 10.050328 6.145825 46 1 0 -0.449676 6.493825 3.603963 47 1 0 -2.225905 6.459175 3.588491 48 1 0 -1.344640 7.399027 2.372628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867950 0.000000 3 F 8.718160 5.415859 0.000000 4 O 4.661393 4.227163 4.790966 0.000000 5 N 5.469082 3.901374 5.545238 2.808973 0.000000 6 N 5.931310 5.198476 6.190818 3.064172 1.351594 7 N 7.656017 5.378923 5.465883 4.377991 2.187431 8 N 2.552660 5.209048 7.441097 2.779957 4.304909 9 N 9.347604 12.609052 13.201241 9.010414 10.004190 10 C 7.217072 5.877468 6.097312 3.983287 2.080210 11 C 6.639730 4.073524 5.074604 3.708638 1.347127 12 C 4.116330 2.997204 5.795961 2.419438 1.442886 13 C 4.041227 2.867280 4.877100 1.402822 2.481058 14 C 2.844470 2.980842 5.882154 2.434532 3.836360 15 C 3.700543 3.818376 5.621760 2.925347 5.026944 16 C 1.737350 4.184288 7.176858 2.947272 4.245019 17 C 1.721075 6.279035 9.546843 5.004214 5.905307 18 C 2.542827 6.290219 8.813912 4.101255 5.280745 19 C 8.193938 11.498815 12.302539 7.982213 9.014428 20 C 3.987576 7.568252 9.518853 4.770168 5.951226 21 C 4.706758 8.644941 10.865117 6.092346 6.946092 22 C 6.078934 9.865798 11.664304 6.971694 7.831863 23 C 6.763905 10.137562 11.256216 6.767048 7.853128 24 C 6.291261 9.239580 9.961447 5.604543 6.984579 25 C 4.976210 7.926392 9.021619 4.472522 5.981128 26 C 5.260179 2.372344 3.616784 2.351836 3.001811 27 C 6.426502 3.621317 2.344724 2.644122 3.617774 28 C 7.587606 4.074734 1.341128 4.027525 4.630717 29 C 7.819141 3.614861 2.345941 4.936182 5.113860 30 C 6.895615 2.344832 3.602874 4.786480 4.696081 31 C 5.579443 1.358924 4.057139 3.673512 3.678859 32 H 7.993393 6.950925 6.759075 4.712323 3.121943 33 H 6.840388 3.482428 4.793561 4.180979 2.135190 34 H 4.183759 4.773007 5.744415 0.973709 3.112941 35 H 2.844950 2.253082 6.207903 3.351840 4.130096 36 H 2.459718 7.191411 10.625102 6.067081 6.835605 37 H 4.432076 8.648934 11.384515 6.598555 7.218072 38 H 6.779737 10.724003 12.708967 7.995722 8.686212 39 H 7.114696 9.684986 9.807721 5.782423 7.295868 40 H 4.911855 7.314494 8.017602 3.610565 5.475656 41 H 6.580313 4.508645 2.587507 2.250825 3.716765 42 H 8.852549 4.506166 2.581160 5.977736 6.078062 43 H 7.320507 2.551361 4.504917 5.751489 5.429485 44 H 4.196433 2.288922 6.091377 3.354742 2.078624 45 H 3.532813 3.809104 6.748723 2.735426 2.036505 46 H 4.195029 4.648390 5.508140 2.566138 5.113194 47 H 3.445417 4.404589 6.596185 3.910432 5.940467 48 H 4.595088 3.503802 4.897234 3.318801 5.240260 6 7 8 9 10 6 N 0.000000 7 N 2.259376 0.000000 8 N 4.344790 6.324209 0.000000 9 N 8.968218 11.003351 7.624358 0.000000 10 C 1.317314 1.359068 5.620626 9.679082 0.000000 11 C 2.204089 1.315250 5.585578 11.138872 2.084752 12 C 2.426145 3.595909 3.325400 9.942527 3.463159 13 C 3.289144 4.355563 2.954960 9.974270 4.253915 14 C 4.588740 5.855038 2.475426 10.038936 5.689417 15 C 5.697825 6.848649 3.184113 10.375536 6.709023 16 C 4.671115 6.386711 1.298710 8.881524 5.931578 17 C 5.980615 8.012573 2.301880 7.754404 7.296168 18 C 5.149523 7.279644 1.380734 6.857944 6.443188 19 C 8.042778 10.145021 6.484581 1.156607 8.844317 20 C 5.487803 7.721784 2.463365 5.385442 6.688104 21 C 6.400148 8.657694 3.727749 4.825811 7.561277 22 C 7.096820 9.339928 4.870745 3.504416 8.138562 23 C 6.994386 9.175279 5.082224 2.591311 7.925664 24 C 6.163385 8.291168 4.244896 3.508568 7.088921 25 C 5.354179 7.522147 2.866250 4.830108 6.426161 26 C 4.035278 4.310316 4.421674 11.323107 4.634790 27 C 4.397641 4.343963 5.201155 11.523702 4.720530 28 C 5.483252 4.918316 6.549593 12.845051 5.573946 29 C 6.178822 5.427157 7.207825 13.912007 6.274907 30 C 5.927104 5.396145 6.671583 13.755408 6.210100 31 C 4.923208 4.860895 5.338264 12.523464 5.441538 32 H 2.097042 2.149641 6.231669 9.335323 1.080479 33 H 3.231911 2.144166 6.090720 12.101413 3.144947 34 H 3.097216 4.825711 1.979825 8.131782 4.188763 35 H 5.088360 6.133277 3.314781 10.929822 6.140257 36 H 6.853261 8.915575 3.342690 7.703663 8.157517 37 H 6.793311 9.019336 4.065619 5.629773 7.990277 38 H 7.934177 10.162881 5.829624 3.481334 8.947616 39 H 6.406862 8.399622 4.884740 3.489234 7.195360 40 H 4.939599 6.987998 2.515518 5.645365 5.981425 41 H 4.172790 4.360068 4.963720 10.738535 4.484721 42 H 7.122566 6.145855 8.282873 14.917284 7.095958 43 H 6.721929 6.096911 7.418535 14.650034 6.992074 44 H 3.258197 3.982590 4.047693 10.873816 4.127583 45 H 2.496584 4.184045 2.706026 9.111388 3.733009 46 H 5.558094 6.819858 3.003957 9.655294 6.540043 47 H 6.597059 7.853258 3.483026 10.562011 7.675530 48 H 6.056578 6.863731 4.187431 11.335450 6.923898 11 12 13 14 15 11 C 0.000000 12 C 2.527299 0.000000 13 C 3.334508 1.550799 0.000000 14 C 4.770537 2.548942 1.561376 0.000000 15 C 5.833725 3.914754 2.551584 1.533542 0.000000 16 C 5.428580 2.964203 2.519230 1.504764 2.480708 17 C 7.208629 4.782195 4.815584 3.914737 4.671652 18 C 6.614051 4.348083 4.261789 3.671087 4.357328 19 C 10.191527 8.873419 8.896758 8.913708 9.279576 20 C 7.281329 5.302244 5.264785 4.932399 5.493782 21 C 8.277432 6.342786 6.506354 6.140935 6.780668 22 C 9.124497 7.407572 7.565831 7.335736 7.895860 23 C 9.087019 7.585143 7.594543 7.532244 7.944909 24 C 8.185620 6.738249 6.562699 6.588087 6.884531 25 C 7.236324 5.551556 5.312912 5.228978 5.574976 26 C 3.240401 2.506112 1.523123 2.533790 3.003028 27 C 3.588898 3.563014 2.532740 3.624582 3.675317 28 C 4.245991 4.693986 3.802758 4.770296 4.680465 29 C 4.593823 5.048859 4.341791 5.120549 5.127307 30 C 4.320998 4.365818 3.838951 4.415236 4.667885 31 C 3.654591 3.092136 2.552577 3.115200 3.633720 32 H 3.127004 4.448756 5.181252 6.588326 7.550790 33 H 1.080609 2.864671 3.525271 4.844737 5.852343 34 H 4.228375 2.612873 1.929931 2.537004 3.130289 35 H 4.925138 2.758459 2.164595 1.092145 2.157140 36 H 8.140456 5.745142 5.875952 4.952005 5.669987 37 H 8.551734 6.507071 6.800632 6.305916 7.054915 38 H 9.971415 8.272085 8.529107 8.267978 8.875480 39 H 8.405849 7.187841 6.900318 7.063027 7.226917 40 H 6.670925 5.059644 4.591054 4.600669 4.800032 41 H 3.845460 3.805528 2.729192 3.872214 3.824279 42 H 5.420319 6.093610 5.424310 6.172688 6.096017 43 H 4.995626 5.041195 4.682365 5.083115 5.380577 44 H 2.757659 1.090407 2.183194 2.830078 4.241093 45 H 3.311295 1.089473 2.177593 2.737743 4.172819 46 H 5.962929 4.191637 2.756438 2.160423 1.090823 47 H 6.804443 4.716023 3.505984 2.174095 1.092176 48 H 5.817929 4.242217 2.819472 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432064 0.000000 18 C 2.227678 1.363744 0.000000 19 C 7.734143 6.611648 5.701357 0.000000 20 C 3.594664 2.534811 1.472625 4.228847 0.000000 21 C 4.717839 3.031810 2.501270 3.717829 1.398058 22 C 5.971168 4.407064 3.771529 2.452554 2.418331 23 C 6.316180 5.201801 4.266669 1.434707 2.794143 24 C 5.532163 4.934320 3.760149 2.454302 2.417465 25 C 4.150511 3.753987 2.484057 3.720370 1.397432 26 C 3.861536 6.242032 5.752547 10.273629 6.754816 27 C 4.881609 7.248109 6.571917 10.538452 7.387220 28 C 6.132603 8.535323 7.922274 11.879580 8.767537 29 C 6.571725 8.977689 8.550301 12.907358 9.545175 30 C 5.856536 8.192245 7.943522 12.700850 9.071466 31 C 4.511848 6.830032 6.585497 11.448773 7.735056 32 H 6.708759 7.883415 6.941367 8.596901 6.968254 33 H 5.715854 7.639400 7.176471 11.125287 7.994707 34 H 2.505682 4.245255 3.222528 7.079029 3.802282 35 H 2.120441 4.264708 4.329258 9.791339 5.697325 36 H 3.491109 1.079132 2.201897 6.600784 2.930568 37 H 4.823597 2.746425 2.724128 4.583338 2.156614 38 H 6.860748 5.074129 4.646182 2.668897 3.401941 39 H 6.173058 5.872000 4.629506 2.672213 3.400689 40 H 3.766191 4.018021 2.680113 4.594711 2.145605 41 H 4.912545 7.164019 6.314259 9.796406 6.944147 42 H 7.637150 10.045080 9.628279 13.928205 10.617639 43 H 6.489900 8.735806 8.628748 13.577588 9.831270 44 H 3.389185 5.145284 4.979005 9.789981 6.073065 45 H 2.551512 3.920333 3.492202 8.027682 4.407989 46 H 2.761949 4.796856 4.202247 8.596183 5.104608 47 H 2.690903 4.480862 4.406203 9.457277 5.600437 48 H 3.434349 5.704165 5.410986 10.255235 6.538567 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407923 2.782532 2.407444 1.384415 0.000000 26 C 8.019439 9.055894 9.010487 7.906673 6.701289 27 C 8.710622 9.615792 9.373407 8.157539 7.076323 28 C 10.091483 10.999043 10.737180 9.503172 8.444354 29 C 10.829612 11.836198 11.702583 10.525967 9.386825 30 C 10.289415 11.394244 11.422271 10.340469 9.114410 31 C 8.930754 10.057806 10.142666 9.109391 7.852616 32 H 7.748576 8.151359 7.826896 7.044413 6.582877 33 H 9.020331 9.952666 9.971072 9.050952 8.020780 34 H 5.125649 6.001327 5.830366 4.707204 3.532680 35 H 6.794502 8.060672 8.386910 7.530281 6.158571 36 H 2.929815 4.248296 5.263261 5.269919 4.273335 37 H 1.084300 2.132834 3.384502 3.864727 3.394566 38 H 2.146707 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398807 2.151046 1.083880 2.146605 40 H 3.387749 3.865442 3.390614 2.142933 1.082932 41 H 8.287189 9.077905 8.702677 7.432993 6.453033 42 H 11.907905 12.903899 12.743003 11.547170 10.429426 43 H 10.999892 12.156944 12.270439 11.237299 9.979025 44 H 7.031625 8.173748 8.474181 7.697746 6.475952 45 H 5.349089 6.434980 6.719176 5.995895 4.816057 46 H 6.457714 7.444873 7.324613 6.168879 4.938866 47 H 6.796277 7.952870 8.107323 7.141796 5.829139 48 H 7.839945 8.942194 8.942980 7.832082 6.550500 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401613 1.384208 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716026 2.388276 1.381738 32 H 5.611072 5.565213 6.393817 7.183339 7.219567 33 H 3.042779 3.466377 3.851934 3.895608 3.512716 34 H 3.200700 3.615455 4.999272 5.878893 5.635983 35 H 2.748391 4.026712 4.977718 5.028597 4.074113 36 H 7.296508 8.323297 9.605080 10.016849 9.187273 37 H 8.320045 9.150119 10.514300 11.136945 10.472988 38 H 10.033039 10.637666 12.021252 12.827346 12.339114 39 H 8.129606 8.196806 9.492658 10.610078 10.565874 40 H 5.882755 6.142675 7.491818 8.486100 8.306126 41 H 2.144380 1.081201 2.145029 3.400279 3.866460 42 H 3.901651 3.398307 2.140400 1.082983 2.165461 43 H 3.404184 3.867988 3.379518 2.166307 1.083303 44 H 2.716113 3.950518 4.873485 4.922901 3.996109 45 H 3.453902 4.477312 5.691408 6.104952 5.400439 46 H 3.319548 3.663756 4.763786 5.475636 5.252274 47 H 4.012874 4.735688 5.661604 5.993373 5.440165 48 H 2.672646 3.195698 3.950224 4.277157 3.896933 31 32 33 34 35 31 C 0.000000 32 H 6.483910 0.000000 33 H 3.058020 4.158280 0.000000 34 H 4.434144 4.814105 4.817076 0.000000 35 H 2.805571 7.113619 4.799768 3.531286 0.000000 36 H 7.828623 8.693540 8.580108 5.281688 5.211908 37 H 9.094968 8.248416 9.230137 5.663491 6.806635 38 H 10.988994 8.918205 10.804237 7.026547 8.930658 39 H 9.408723 7.054727 9.294705 4.979307 8.067555 40 H 7.100146 6.208435 7.413904 2.736023 5.613539 41 H 3.363487 5.185951 4.004725 3.177903 4.516095 42 H 3.384171 7.961008 4.658027 6.930641 6.036837 43 H 2.129965 8.021329 4.066490 6.552394 4.538958 44 H 2.769755 5.161917 2.731041 3.613365 2.597057 45 H 4.082219 4.579214 3.808972 2.518533 3.043974 46 H 4.256898 7.273127 6.134748 2.689272 3.057134 47 H 4.448004 8.510535 6.798323 3.945990 2.525971 48 H 3.098759 7.810719 5.670007 3.788978 2.475723 36 37 38 39 40 36 H 0.000000 37 H 2.316686 0.000000 38 H 4.714115 2.460131 0.000000 39 H 6.282434 4.948540 4.291517 0.000000 40 H 4.739777 4.288342 4.949276 2.474887 0.000000 41 H 8.239568 8.838598 10.122346 7.367836 5.472341 42 H 11.080175 12.219821 13.899474 11.591203 9.509611 43 H 9.681049 11.097972 13.068802 11.517169 9.215140 44 H 6.043347 7.053059 8.983047 8.205583 6.031873 45 H 4.831204 5.465798 7.258958 6.560803 4.499800 46 H 5.805993 6.889754 8.470743 6.395714 4.056902 47 H 5.370604 6.979079 8.883897 7.560734 5.167589 48 H 6.700197 8.116084 9.932198 8.098425 5.710687 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441465 5.919383 4.469393 0.000000 45 H 4.560385 7.160310 6.041322 1.774006 0.000000 46 H 3.499755 6.436990 6.087598 4.752841 4.375518 47 H 4.900831 6.914258 6.022182 4.939781 4.826477 48 H 3.547583 5.178794 4.598595 4.434787 4.737026 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771518 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338053 0.0735404 0.0655826 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1353149600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0942083675 Hartrees. 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-44707.chk" B after Tr= -0.000192 0.000011 0.000006 Rot= 1.000000 0.000000 -0.000002 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000376 -0.000000359 2 9 0.000000105 -0.000000095 -0.000000145 3 9 0.000000281 0.000000450 0.000000259 4 8 0.000000029 -0.000000051 0.000000348 5 7 -0.000000424 -0.000000067 0.000000458 6 7 -0.000000471 0.000000336 -0.000000424 7 7 -0.000000219 -0.000000292 0.000000725 8 7 0.000000582 -0.000000256 -0.000000131 9 7 -0.000000093 0.000000234 0.000000152 10 6 0.000000339 0.000000833 0.000000293 11 6 -0.000000214 0.000000033 0.000000313 12 6 0.000000185 -0.000000378 -0.000000037 13 6 -0.000000045 0.000000479 0.000000027 14 6 0.000000001 0.000000003 -0.000000105 15 6 0.000000069 -0.000000006 -0.000000305 16 6 -0.000000266 -0.000000067 -0.000000026 17 6 -0.000000134 -0.000000135 -0.000000402 18 6 0.000000180 -0.000000315 -0.000000112 19 6 -0.000000534 -0.000000049 -0.000000073 20 6 -0.000000264 0.000000049 -0.000000022 21 6 -0.000000360 -0.000000017 -0.000000211 22 6 0.000000018 -0.000000171 0.000000047 23 6 0.000000265 0.000000030 0.000000007 24 6 0.000000018 0.000000012 0.000000267 25 6 0.000000039 -0.000000175 0.000000010 26 6 0.000000184 -0.000000122 -0.000000404 27 6 0.000000127 0.000000408 0.000000008 28 6 0.000000158 -0.000000045 0.000000531 29 6 0.000000367 0.000000057 0.000000022 30 6 0.000000163 0.000000069 0.000000067 31 6 0.000000174 -0.000000234 0.000000030 32 1 -0.000000483 0.000000274 0.000000335 33 1 -0.000000154 0.000000133 0.000000088 34 1 0.000000153 -0.000000015 0.000000039 35 1 0.000000209 -0.000000216 -0.000000243 36 1 -0.000000264 -0.000000415 -0.000000167 37 1 -0.000000300 -0.000000230 -0.000000201 38 1 -0.000000328 -0.000000176 -0.000000067 39 1 -0.000000062 0.000000193 0.000000121 40 1 0.000000098 0.000000090 -0.000000082 41 1 0.000000054 0.000000334 0.000000071 42 1 0.000000252 0.000000238 0.000000015 43 1 0.000000081 0.000000040 -0.000000166 44 1 -0.000000563 0.000000162 -0.000000189 45 1 -0.000000162 -0.000000123 0.000000128 46 1 0.000000410 -0.000000143 -0.000000128 47 1 0.000000475 -0.000000136 -0.000000329 48 1 0.000000304 -0.000000148 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000833 RMS 0.000000253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000561 RMS 0.000000119 Search for a local minimum. Step number 200 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 192 193 194 195 196 197 198 199 200 DE= -5.05D-10 DEPred=-5.63D-10 R= 8.97D-01 Trust test= 8.97D-01 RLast= 5.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00096 0.00264 0.00288 0.00396 0.00692 Eigenvalues --- 0.00789 0.00919 0.01093 0.01471 0.01517 Eigenvalues --- 0.01615 0.01751 0.01781 0.01835 0.01903 Eigenvalues --- 0.01962 0.02010 0.02108 0.02140 0.02163 Eigenvalues --- 0.02197 0.02208 0.02249 0.02277 0.02338 Eigenvalues --- 0.02472 0.02549 0.02625 0.02823 0.02913 Eigenvalues --- 0.03284 0.03697 0.03904 0.04375 0.04584 Eigenvalues --- 0.04743 0.05031 0.05250 0.05449 0.05526 Eigenvalues --- 0.05602 0.06104 0.06375 0.06519 0.07354 Eigenvalues --- 0.07912 0.08094 0.08664 0.09329 0.11744 Eigenvalues --- 0.12079 0.12831 0.13590 0.14428 0.14630 Eigenvalues --- 0.14786 0.14831 0.15375 0.15418 0.15627 Eigenvalues --- 0.15662 0.15844 0.15938 0.16168 0.17267 Eigenvalues --- 0.17789 0.18262 0.18758 0.19498 0.20325 Eigenvalues --- 0.20808 0.21265 0.21629 0.22159 0.22507 Eigenvalues --- 0.22579 0.22696 0.23068 0.23496 0.23621 Eigenvalues --- 0.24041 0.24401 0.25138 0.25760 0.26900 Eigenvalues --- 0.27362 0.27889 0.28777 0.29669 0.30936 Eigenvalues --- 0.31382 0.32357 0.32737 0.33840 0.33980 Eigenvalues --- 0.34342 0.34593 0.34881 0.35319 0.35449 Eigenvalues --- 0.35529 0.35584 0.35800 0.35931 0.36025 Eigenvalues --- 0.36161 0.36467 0.36906 0.37169 0.37888 Eigenvalues --- 0.38213 0.38895 0.39570 0.39887 0.41013 Eigenvalues --- 0.41337 0.42358 0.42925 0.42977 0.43989 Eigenvalues --- 0.45038 0.45593 0.46527 0.47026 0.47371 Eigenvalues --- 0.48798 0.49361 0.49860 0.50664 0.51665 Eigenvalues --- 0.52503 0.53872 0.54552 0.55533 0.57316 Eigenvalues --- 0.63011 0.65831 1.30991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-9.44396223D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.92645 0.07355 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 -0.00000 0.00000 0.00000 3.28312 R2 3.25236 -0.00000 -0.00000 0.00000 0.00000 3.25236 R3 2.56799 -0.00000 -0.00000 0.00000 0.00000 2.56799 R4 2.53436 -0.00000 0.00000 0.00000 0.00000 2.53436 R5 2.65095 0.00000 0.00000 -0.00000 0.00000 2.65095 R6 1.84004 0.00000 -0.00000 0.00000 0.00000 1.84004 R7 2.55414 -0.00000 -0.00000 0.00000 -0.00000 2.55414 R8 2.54570 -0.00000 -0.00000 0.00000 -0.00000 2.54570 R9 2.72666 0.00000 0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 0.00000 0.00000 -0.00000 -0.00000 2.48936 R11 2.56827 -0.00000 -0.00000 0.00000 0.00000 2.56827 R12 2.48546 0.00000 0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 0.00000 0.00000 -0.00000 -0.00000 2.45421 R14 2.60921 -0.00000 0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 -0.00000 -0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R18 2.93059 -0.00000 0.00000 -0.00000 -0.00000 2.93059 R19 2.06057 0.00000 0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 0.00000 -0.00000 0.00000 0.00000 2.05881 R21 2.95057 -0.00000 -0.00000 0.00000 0.00000 2.95057 R22 2.87829 0.00000 0.00000 -0.00000 0.00000 2.87829 R23 2.89797 0.00000 0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 -0.00000 -0.00000 -0.00000 -0.00000 2.84359 R25 2.06386 -0.00000 0.00000 0.00000 0.00000 2.06386 R26 2.06136 0.00000 -0.00000 0.00000 -0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 0.00000 0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 0.00000 0.00000 2.06258 R29 2.57710 0.00000 -0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 0.00000 0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 -0.00000 -0.00000 0.00000 -0.00000 2.78286 R32 2.71120 -0.00000 0.00000 0.00000 0.00000 2.71120 R33 2.64195 -0.00000 -0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 0.00000 -0.00000 0.00000 0.00000 2.64076 R35 2.61441 0.00000 0.00000 -0.00000 0.00000 2.61441 R36 2.04903 0.00000 -0.00000 0.00000 0.00000 2.04903 R37 2.64086 0.00000 0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 0.00000 0.00000 0.00000 2.63929 R40 2.61617 -0.00000 -0.00000 0.00000 0.00000 2.61617 R41 2.04824 -0.00000 -0.00000 0.00000 0.00000 2.04824 R42 2.04644 0.00000 0.00000 0.00000 0.00000 2.04644 R43 2.62958 -0.00000 -0.00000 0.00000 0.00000 2.62958 R44 2.63054 -0.00000 0.00000 -0.00000 0.00000 2.63054 R45 2.61577 -0.00000 -0.00000 0.00000 0.00000 2.61577 R46 2.04317 -0.00000 -0.00000 0.00000 0.00000 2.04317 R47 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 -0.00000 -0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R50 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0.00000 1.85398 A18 1.92479 -0.00000 0.00000 -0.00000 -0.00000 1.92479 A19 1.91805 0.00000 0.00000 0.00000 0.00000 1.91806 A20 1.90135 0.00000 0.00000 -0.00000 -0.00000 1.90135 A21 1.91807 -0.00000 0.00000 -0.00000 0.00000 1.91807 A22 1.92542 -0.00000 -0.00000 0.00000 0.00000 1.92542 A23 1.86601 0.00000 0.00000 0.00000 0.00000 1.86601 A24 1.91940 0.00000 0.00000 -0.00000 -0.00000 1.91940 A25 1.90637 0.00000 -0.00000 0.00000 -0.00000 1.90637 A26 1.92782 -0.00000 0.00000 -0.00000 0.00000 1.92782 A27 1.93838 0.00000 0.00000 0.00000 0.00000 1.93838 A28 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A29 1.88523 -0.00000 0.00000 -0.00000 -0.00000 1.88523 A30 1.91050 0.00000 -0.00000 0.00000 0.00000 1.91050 A31 1.90815 -0.00000 -0.00000 0.00000 0.00000 1.90815 A32 1.89248 0.00000 -0.00000 0.00000 0.00000 1.89248 A33 1.91398 0.00000 0.00000 -0.00000 -0.00000 1.91398 A34 1.93145 0.00000 -0.00000 0.00000 0.00000 1.93145 A35 1.93000 0.00000 0.00000 -0.00000 0.00000 1.93000 A36 1.90150 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-0.00000 -0.00000 0.00781 D25 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D26 -0.00636 -0.00000 -0.00000 0.00000 0.00000 -0.00636 D27 -3.13029 -0.00000 0.00000 -0.00001 -0.00001 -3.13030 D28 0.01278 -0.00000 0.00000 -0.00000 -0.00000 0.01277 D29 -3.13988 0.00000 0.00000 -0.00001 -0.00001 -3.13989 D30 0.88830 0.00000 0.00000 -0.00000 -0.00000 0.88830 D31 3.01118 -0.00000 0.00000 -0.00000 -0.00000 3.01118 D32 -1.15367 -0.00000 0.00000 -0.00000 -0.00000 -1.15367 D33 3.01985 0.00000 0.00000 -0.00000 -0.00000 3.01985 D34 -1.14045 -0.00000 0.00000 -0.00000 -0.00000 -1.14045 D35 0.97788 -0.00000 0.00000 -0.00000 -0.00000 0.97788 D36 -1.16692 0.00000 0.00000 -0.00000 -0.00000 -1.16692 D37 0.95596 -0.00000 0.00000 -0.00000 -0.00000 0.95596 D38 3.07430 -0.00000 0.00000 -0.00000 -0.00000 3.07429 D39 -1.01743 -0.00000 0.00000 0.00000 0.00000 -1.01743 D40 1.10609 -0.00000 0.00000 0.00000 0.00000 1.10609 D41 -3.10976 -0.00000 0.00000 -0.00000 0.00000 -3.10976 D42 -3.13592 -0.00000 0.00000 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3.06955 D61 -1.11545 -0.00000 0.00001 -0.00000 0.00001 -1.11545 D62 0.98208 -0.00000 0.00001 0.00000 0.00001 0.98208 D63 2.39223 -0.00000 0.00001 -0.00005 -0.00004 2.39219 D64 -0.76853 -0.00000 0.00000 -0.00004 -0.00003 -0.76857 D65 -1.75105 -0.00000 0.00001 -0.00005 -0.00004 -1.75109 D66 1.37137 -0.00000 0.00000 -0.00004 -0.00004 1.37133 D67 0.32933 -0.00000 0.00001 -0.00005 -0.00004 0.32928 D68 -2.83144 -0.00000 0.00000 -0.00004 -0.00003 -2.83148 D69 -0.01316 0.00000 -0.00000 0.00000 0.00000 -0.01316 D70 3.14045 0.00000 -0.00000 0.00001 0.00001 3.14046 D71 3.10428 -0.00000 -0.00000 -0.00000 -0.00000 3.10428 D72 -0.02529 -0.00000 -0.00000 0.00000 0.00000 -0.02529 D73 2.85371 -0.00000 -0.00001 -0.00003 -0.00004 2.85367 D74 -0.28885 -0.00000 -0.00001 -0.00003 -0.00004 -0.28889 D75 -0.30048 -0.00000 -0.00001 -0.00003 -0.00005 -0.30053 D76 2.84015 -0.00000 -0.00001 -0.00004 -0.00005 2.84010 D77 3.12811 -0.00000 0.00000 -0.00000 -0.00000 3.12811 D78 -0.03432 -0.00000 0.00000 -0.00001 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-0.00000 -0.00177 D115 -0.00148 0.00000 -0.00000 0.00000 0.00000 -0.00148 D116 3.13816 -0.00000 -0.00000 0.00000 0.00000 3.13816 D117 -0.00055 -0.00000 -0.00000 0.00000 0.00000 -0.00055 D118 3.14123 -0.00000 -0.00000 0.00000 -0.00000 3.14123 D119 -3.14016 0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D121 3.13450 -0.00000 -0.00000 0.00000 0.00000 3.13450 D122 0.00165 0.00000 0.00000 -0.00000 -0.00000 0.00165 D123 -0.00727 -0.00000 -0.00000 0.00000 0.00000 -0.00727 D124 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000355 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.748787D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003740 7.876489 6.631077 2 9 0 -2.037004 10.798963 2.859965 3 9 0 2.342052 9.516957 -0.057544 4 8 0 1.068435 8.394000 4.422438 5 7 0 1.132566 11.116133 5.112513 6 7 0 2.111711 10.809773 5.992414 7 7 0 2.806414 12.410001 4.556643 8 7 0 -0.505590 7.375506 6.475069 9 7 0 3.789873 4.382610 12.017849 10 6 0 3.088144 11.611704 5.619854 11 6 0 1.571712 12.064865 4.262919 12 6 0 -0.112490 10.386961 5.120438 13 6 0 -0.073879 9.166365 4.164597 14 6 0 -1.363306 8.304999 4.347138 15 6 0 -1.347244 7.085091 3.417990 16 6 0 -1.492530 7.846456 5.774497 17 6 0 -2.215685 7.206446 8.006619 18 6 0 -0.890200 7.013112 7.750676 19 6 0 3.003230 4.831830 11.298729 20 6 0 0.112394 6.461245 8.677429 21 6 0 -0.129330 6.399505 10.053047 22 6 0 0.812297 5.864733 10.914085 23 6 0 2.024231 5.386512 10.408631 24 6 0 2.280142 5.453513 9.037258 25 6 0 1.330315 5.986953 8.182930 26 6 0 0.038773 9.658083 2.727437 27 6 0 1.154998 9.346304 1.957278 28 6 0 1.257121 9.832058 0.665131 29 6 0 0.283178 10.631319 0.093041 30 6 0 -0.835644 10.950723 0.851996 31 6 0 -0.934573 10.461735 2.140523 32 1 0 4.037386 11.627589 6.135723 33 1 0 0.962371 12.462214 3.463836 34 1 0 0.964556 8.014184 5.312976 35 1 0 -2.224903 8.931467 4.106369 36 1 0 -2.763560 6.975378 8.907155 37 1 0 -1.054905 6.790460 10.460688 38 1 0 0.620373 5.822240 11.979978 39 1 0 3.222250 5.085531 8.647620 40 1 0 1.524124 6.036107 7.118617 41 1 0 1.941969 8.734593 2.376184 42 1 0 0.407210 10.991243 -0.920825 43 1 0 -1.632898 11.572125 0.462391 44 1 0 -0.927993 11.056606 4.845633 45 1 0 -0.261614 10.050349 6.145819 46 1 0 -0.449639 6.493819 3.603994 47 1 0 -2.225867 6.459155 3.588498 48 1 0 -1.344592 7.399002 2.372637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867928 0.000000 3 F 8.718158 5.415859 0.000000 4 O 4.661385 4.227164 4.790967 0.000000 5 N 5.469036 3.901377 5.545241 2.808972 0.000000 6 N 5.931263 5.198479 6.190833 3.064181 1.351594 7 N 7.655971 5.378927 5.465899 4.377995 2.187431 8 N 2.552661 5.209056 7.441096 2.779961 4.304928 9 N 9.347603 12.609080 13.201243 9.010425 10.004263 10 C 7.217025 5.877472 6.097332 3.983296 2.080209 11 C 6.639686 4.073527 5.074608 3.708636 1.347127 12 C 4.116288 2.997205 5.795963 2.419438 1.442886 13 C 4.041212 2.867281 4.877100 1.402822 2.481058 14 C 2.844472 2.980840 5.882155 2.434533 3.836359 15 C 3.700570 3.818377 5.621763 2.925348 5.026944 16 C 1.737350 4.184285 7.176858 2.947272 4.245013 17 C 1.721076 6.279024 9.546840 5.004207 5.905276 18 C 2.542827 6.290220 8.813909 4.101253 5.280745 19 C 8.193937 11.498842 12.302540 7.982222 9.014495 20 C 3.987575 7.568262 9.518850 4.770169 5.951249 21 C 4.706760 8.644934 10.865095 6.092324 6.946067 22 C 6.078935 9.865799 11.664285 6.971678 7.831859 23 C 6.763903 10.137584 11.256216 6.767056 7.853184 24 C 6.291258 9.239617 9.961467 5.604576 6.984685 25 C 4.976206 7.926426 9.021638 4.472557 5.981226 26 C 5.260168 2.372345 3.616784 2.351836 3.001812 27 C 6.426496 3.621317 2.344723 2.644123 3.617775 28 C 7.587602 4.074734 1.341128 4.027526 4.630720 29 C 7.819133 3.614861 2.345941 4.936183 5.113863 30 C 6.895603 2.344832 3.602874 4.786481 4.696084 31 C 5.579428 1.358924 4.057139 3.673513 3.678861 32 H 7.993346 6.950930 6.759103 4.712336 3.121943 33 H 6.840346 3.482429 4.793555 4.180972 2.135190 34 H 4.183745 4.773009 5.744415 0.973709 3.112957 35 H 2.844946 2.253079 6.207902 3.351841 4.130095 36 H 2.459719 7.191397 10.625099 6.067072 6.835566 37 H 4.432080 8.648907 11.384476 6.598514 7.217995 38 H 6.779740 10.723995 12.708936 7.995695 8.686181 39 H 7.114691 9.685040 9.807760 5.782478 7.296021 40 H 4.911848 7.314543 8.017643 3.610637 5.475805 41 H 6.580311 4.508646 2.587507 2.250826 3.716767 42 H 8.852542 4.506165 2.581160 5.977737 6.078067 43 H 7.320493 2.551361 4.504917 5.751490 5.429489 44 H 4.196389 2.288922 6.091376 3.354741 2.078623 45 H 3.532761 3.809103 6.748725 2.735428 2.036505 46 H 4.195049 4.648394 5.508154 2.566142 5.113197 47 H 3.445462 4.404584 6.596186 3.910436 5.940466 48 H 4.595115 3.503806 4.897230 3.318795 5.240257 6 7 8 9 10 6 N 0.000000 7 N 2.259376 0.000000 8 N 4.344814 6.324229 0.000000 9 N 8.968306 11.003445 7.624358 0.000000 10 C 1.317314 1.359069 5.620648 9.679182 0.000000 11 C 2.204089 1.315249 5.585596 11.138951 2.084752 12 C 2.426145 3.595909 3.325419 9.942582 3.463159 13 C 3.289149 4.355566 2.954967 9.974290 4.253921 14 C 4.588743 5.855040 2.475424 10.038934 5.689421 15 C 5.697831 6.848655 3.184094 10.375497 6.709031 16 C 4.671112 6.386707 1.298710 8.881523 5.931575 17 C 5.980580 8.012540 2.301880 7.754402 7.296132 18 C 5.149523 7.279644 1.380734 6.857944 6.443188 19 C 8.042859 10.145104 6.484582 1.156607 8.844406 20 C 5.487829 7.721808 2.463364 5.385442 6.688130 21 C 6.400115 8.657663 3.727744 4.825812 7.561241 22 C 7.096813 9.339921 4.870742 3.504418 8.138553 23 C 6.994454 9.175346 5.082224 2.591311 7.925738 24 C 6.163519 8.291297 4.244899 3.508567 7.089065 25 C 5.354301 7.522259 2.866255 4.830108 6.426286 26 C 4.035285 4.310322 4.421678 11.323123 4.634800 27 C 4.397653 4.343974 5.201157 11.523711 4.720545 28 C 5.483265 4.918329 6.549594 12.845059 5.573963 29 C 6.178833 5.427169 7.207826 13.912021 6.274922 30 C 5.927112 5.396154 6.671586 13.755427 6.210110 31 C 4.923214 4.860901 5.338269 12.523486 5.441546 32 H 2.097042 2.149641 6.231693 9.335437 1.080479 33 H 3.231911 2.144166 6.090733 12.101484 3.144947 34 H 3.097243 4.825732 1.979823 8.131794 4.188788 35 H 5.088360 6.133277 3.314784 10.929828 6.140258 36 H 6.853216 8.915531 3.342690 7.703658 8.157469 37 H 6.793218 9.019245 4.065610 5.629775 7.990177 38 H 7.934135 10.162839 5.829619 3.481336 8.947568 39 H 6.407055 8.399814 4.884746 3.489232 7.195574 40 H 4.939785 6.988169 2.515528 5.645365 5.981616 41 H 4.172804 4.360079 4.963720 10.738538 4.484738 42 H 7.122578 6.145868 8.282874 14.917296 7.095974 43 H 6.721936 6.096919 7.418539 14.650057 6.992083 44 H 3.258195 3.982586 4.047713 10.873875 4.127579 45 H 2.496583 4.184045 2.706052 9.111451 3.733007 46 H 5.558103 6.819870 3.003926 9.655238 6.540056 47 H 6.597065 7.853263 3.483008 10.561966 7.675538 48 H 6.056581 6.863734 4.187413 11.335407 6.923903 11 12 13 14 15 11 C 0.000000 12 C 2.527299 0.000000 13 C 3.334507 1.550799 0.000000 14 C 4.770536 2.548940 1.561376 0.000000 15 C 5.833726 3.914753 2.551584 1.533541 0.000000 16 C 5.428574 2.964197 2.519228 1.504764 2.480708 17 C 7.208599 4.782169 4.815574 3.914737 4.671663 18 C 6.614051 4.348084 4.261788 3.671085 4.357319 19 C 10.191598 8.873470 8.896776 8.913706 9.279540 20 C 7.281350 5.302263 5.264791 4.932396 5.493762 21 C 8.277405 6.342769 6.506338 6.140928 6.780658 22 C 9.124493 7.407572 7.565823 7.335730 7.895843 23 C 9.087076 7.585186 7.594558 7.532242 7.944877 24 C 8.185729 6.738329 6.562736 6.588088 6.884486 25 C 7.236420 5.551632 5.312949 5.228980 5.574934 26 C 3.240402 2.506112 1.523124 2.533790 3.003031 27 C 3.588899 3.563015 2.532740 3.624583 3.675320 28 C 4.245995 4.693987 3.802758 4.770296 4.680468 29 C 4.593828 5.048860 4.341791 5.120549 5.127309 30 C 4.321003 4.365819 3.838951 4.415235 4.667887 31 C 3.654593 3.092136 2.552577 3.115200 3.633723 32 H 3.127004 4.448756 5.181260 6.588331 7.550801 33 H 1.080609 2.864670 3.525266 4.844732 5.852339 34 H 4.228389 2.612885 1.929933 2.536997 3.130272 35 H 4.925137 2.758457 2.164595 1.092145 2.157140 36 H 8.140417 5.745110 5.875940 4.952006 5.670002 37 H 8.551655 6.507014 6.800595 6.305904 7.054917 38 H 9.971380 8.272065 8.529088 8.267970 8.875469 39 H 8.406008 7.187952 6.900374 7.063033 7.226862 40 H 6.671072 5.059758 4.591118 4.600676 4.799975 41 H 3.845460 3.805529 2.729192 3.872215 3.824283 42 H 5.420325 6.093612 5.424310 6.172687 6.096019 43 H 4.995631 5.041196 4.682366 5.083114 5.380579 44 H 2.757657 1.090407 2.183193 2.830077 4.241092 45 H 3.311294 1.089473 2.177594 2.737741 4.172817 46 H 5.962935 4.191637 2.756442 2.160422 1.090823 47 H 6.804443 4.716022 3.505985 2.174095 1.092176 48 H 5.817927 4.242215 2.819469 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432064 0.000000 18 C 2.227677 1.363743 0.000000 19 C 7.734143 6.611647 5.701357 0.000000 20 C 3.594663 2.534810 1.472625 4.228847 0.000000 21 C 4.717836 3.031815 2.501270 3.717830 1.398058 22 C 5.971166 4.407066 3.771529 2.452555 2.418331 23 C 6.316180 5.201799 4.266669 1.434708 2.794143 24 C 5.532164 4.934314 3.760148 2.454302 2.417465 25 C 4.150513 3.753981 2.484056 3.720370 1.397432 26 C 3.861535 6.242024 5.752546 10.273644 6.754820 27 C 4.881609 7.248104 6.571915 10.538460 7.387220 28 C 6.132603 8.535319 7.922272 11.879587 8.767537 29 C 6.571723 8.977683 8.550299 12.907370 9.545177 30 C 5.856534 8.192237 7.943522 12.700867 9.071471 31 C 4.511847 6.830024 6.585497 11.448792 7.735062 32 H 6.708757 7.883379 6.941367 8.597002 6.968281 33 H 5.715848 7.639373 7.176470 11.125350 7.994726 34 H 2.505675 4.245243 3.222522 7.079040 3.802282 35 H 2.120441 4.264708 4.329260 9.791345 5.697328 36 H 3.491109 1.079132 2.201896 6.600780 2.930566 37 H 4.823591 2.746436 2.724127 4.583340 2.156613 38 H 6.860744 5.074135 4.646182 2.668898 3.401941 39 H 6.173062 5.871993 4.629506 2.672212 3.400689 40 H 3.766195 4.018012 2.680112 4.594711 2.145605 41 H 4.912545 7.164015 6.314256 9.796410 6.944144 42 H 7.637148 10.045074 9.628277 13.928215 10.617640 43 H 6.489898 8.735798 8.628748 13.577609 9.831275 44 H 3.389181 5.145261 4.979010 9.790035 6.073088 45 H 2.551506 3.920301 3.492205 8.027741 4.408015 46 H 2.761944 4.796860 4.202229 8.596130 5.104575 47 H 2.690907 4.480886 4.406200 9.457236 5.600418 48 H 3.434349 5.704177 5.410978 10.255196 6.538547 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417882 1.396654 0.000000 25 C 2.407924 2.782533 2.407445 1.384415 0.000000 26 C 8.019423 9.055885 9.010499 7.906705 6.701320 27 C 8.710602 9.615777 9.373413 8.157566 7.076349 28 C 10.091464 10.999028 10.737185 9.503197 8.444377 29 C 10.829596 11.836187 11.702592 10.525995 9.386850 30 C 10.289402 11.394237 11.422285 10.340501 9.114439 31 C 8.930742 10.057801 10.142682 9.109425 7.852647 32 H 7.748536 8.151347 7.826978 7.044575 6.583014 33 H 9.020308 9.952663 9.971122 9.051047 8.020863 34 H 5.125627 6.001313 5.830375 4.707237 3.532717 35 H 6.794501 8.060673 8.386915 7.530290 6.158579 36 H 2.929824 4.248300 5.263256 5.269908 4.273324 37 H 1.084300 2.132834 3.384503 3.864728 3.394566 38 H 2.146708 1.083867 2.151699 3.398587 3.866358 39 H 3.864562 3.398808 2.151046 1.083880 2.146605 40 H 3.387750 3.865443 3.390615 2.142933 1.082932 41 H 8.287167 9.077886 8.702678 7.433018 6.453057 42 H 11.907888 12.903887 12.743011 11.547196 10.429449 43 H 10.999881 12.156941 12.270455 11.237332 9.979053 44 H 7.031615 8.173755 8.474228 7.697825 6.476024 45 H 5.349074 6.434985 6.719228 5.995986 4.816145 46 H 6.457691 7.444841 7.324564 6.168816 4.938806 47 H 6.796280 7.952861 8.107287 7.141738 5.829084 48 H 7.839933 8.942175 8.942946 7.832036 6.550459 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401613 1.384208 0.000000 29 C 2.819037 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380334 1.389171 0.000000 31 C 1.392022 2.375725 2.716026 2.388276 1.381738 32 H 5.611085 5.565233 6.393840 7.183358 7.219580 33 H 3.042773 3.466369 3.851928 3.895605 3.512715 34 H 3.200701 3.615455 4.999272 5.878894 5.635984 35 H 2.748391 4.026712 4.977717 5.028595 4.074110 36 H 7.296499 8.323291 9.605075 10.016842 9.187264 37 H 8.320010 9.150081 10.514263 11.136910 10.472957 38 H 10.033019 10.637639 12.021226 12.827324 12.339097 39 H 8.129657 8.196852 9.492701 10.610124 10.565923 40 H 5.882809 6.142725 7.491864 8.486144 8.306172 41 H 2.144380 1.081201 2.145029 3.400279 3.866460 42 H 3.901651 3.398307 2.140400 1.082983 2.165461 43 H 3.404184 3.867987 3.379518 2.166306 1.083303 44 H 2.716111 3.950516 4.873483 4.922900 3.996107 45 H 3.453902 4.477314 5.691410 6.104953 5.400439 46 H 3.319558 3.663769 4.763799 5.475648 5.252284 47 H 4.012875 4.735690 5.661604 5.993371 5.440161 48 H 2.672645 3.195694 3.950222 4.277157 3.896935 31 32 33 34 35 31 C 0.000000 32 H 6.483919 0.000000 33 H 3.058017 4.158280 0.000000 34 H 4.434145 4.814135 4.817083 0.000000 35 H 2.805569 7.113621 4.799764 3.531282 0.000000 36 H 7.828613 8.693490 8.580073 5.281675 5.211908 37 H 9.094937 8.248307 9.230067 5.663450 6.806628 38 H 10.988978 8.918149 10.804208 7.026522 8.930656 39 H 9.408774 7.054969 9.294843 4.979361 8.067568 40 H 7.100196 6.208642 7.414030 2.736101 5.613551 41 H 3.363487 5.185974 4.004717 3.177903 4.516095 42 H 3.384171 7.961029 4.658026 6.930641 6.036834 43 H 2.129965 8.021339 4.066491 6.552395 4.538955 44 H 2.769753 5.161913 2.731039 3.613375 2.597056 45 H 4.082218 4.579212 3.808971 2.518549 3.043971 46 H 4.256907 7.273145 6.134750 2.689251 3.057134 47 H 4.448002 8.510547 6.798318 3.945978 2.525970 48 H 3.098762 7.810727 5.670001 3.788958 2.475727 36 37 38 39 40 36 H 0.000000 37 H 2.316713 0.000000 38 H 4.714125 2.460132 0.000000 39 H 6.282420 4.948540 4.291517 0.000000 40 H 4.739761 4.288342 4.949277 2.474889 0.000000 41 H 8.239564 8.838558 10.122316 7.367881 5.472393 42 H 11.080169 12.219787 13.899452 11.591247 9.509653 43 H 9.681039 11.097942 13.068788 11.517218 9.215184 44 H 6.043317 7.053010 8.983034 8.205690 6.031977 45 H 4.831166 5.465737 7.258941 6.560924 4.499926 46 H 5.806001 6.889745 8.470718 6.395639 4.056823 47 H 5.370634 6.979105 8.883900 7.560657 5.167509 48 H 6.700213 8.116083 9.932184 8.098370 5.710634 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441464 5.919382 4.469391 0.000000 45 H 4.560388 7.160312 6.041322 1.774006 0.000000 46 H 3.499767 6.437002 6.087607 4.752842 4.375515 47 H 4.900835 6.914255 6.022177 4.939780 4.826475 48 H 3.547577 5.178794 4.598599 4.434787 4.737023 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771518 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338053 0.0735399 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1341488979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0930423470 Hartrees. 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-44707.chk" B after Tr= -0.000009 0.000024 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000226 -0.000000410 -0.000000482 2 9 0.000000208 0.000000003 -0.000000129 3 9 0.000000259 0.000000511 0.000000267 4 8 -0.000000217 -0.000000119 0.000000219 5 7 -0.000000770 0.000000020 0.000000694 6 7 -0.000000584 0.000000437 -0.000000608 7 7 -0.000000205 -0.000000608 0.000001063 8 7 0.000000728 -0.000000470 -0.000000235 9 7 0.000000335 0.000000039 0.000000569 10 6 0.000000811 0.000001201 0.000000147 11 6 -0.000000180 0.000000013 0.000000289 12 6 0.000000427 -0.000000279 -0.000000224 13 6 -0.000000176 0.000000479 0.000000082 14 6 -0.000000100 -0.000000218 -0.000000097 15 6 0.000000035 0.000000051 -0.000000256 16 6 -0.000000616 0.000000257 -0.000000108 17 6 -0.000000050 -0.000000053 -0.000000352 18 6 0.000000277 -0.000000313 -0.000000014 19 6 -0.000001318 0.000000284 -0.000000707 20 6 -0.000000271 0.000000061 -0.000000071 21 6 -0.000000395 0.000000066 -0.000000273 22 6 0.000000263 -0.000000337 0.000000068 23 6 0.000000564 -0.000000017 -0.000000129 24 6 -0.000000034 0.000000091 0.000000571 25 6 0.000000017 -0.000000342 0.000000170 26 6 0.000000311 -0.000000269 -0.000000420 27 6 0.000000127 0.000000487 0.000000021 28 6 0.000000213 -0.000000247 0.000000641 29 6 0.000000466 0.000000068 -0.000000063 30 6 0.000000083 0.000000199 0.000000116 31 6 0.000000017 -0.000000396 0.000000067 32 1 -0.000000498 0.000000214 0.000000287 33 1 -0.000000138 0.000000131 0.000000091 34 1 0.000000216 0.000000062 0.000000130 35 1 0.000000336 -0.000000319 -0.000000235 36 1 -0.000000335 -0.000000487 -0.000000069 37 1 -0.000000392 -0.000000228 -0.000000243 38 1 -0.000000384 -0.000000216 -0.000000067 39 1 -0.000000105 0.000000305 0.000000145 40 1 0.000000080 0.000000165 -0.000000159 41 1 0.000000029 0.000000330 0.000000067 42 1 0.000000264 0.000000269 -0.000000035 43 1 0.000000038 0.000000033 -0.000000181 44 1 -0.000000774 0.000000149 -0.000000155 45 1 -0.000000067 -0.000000194 0.000000157 46 1 0.000000398 -0.000000190 -0.000000233 47 1 0.000000587 -0.000000037 -0.000000324 48 1 0.000000292 -0.000000173 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001318 RMS 0.000000356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000928 RMS 0.000000183 Search for a local minimum. Step number 201 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 DE= 3.14D-11 DEPred=-1.75D-11 R=-1.79D+00 Trust test=-1.79D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00203 0.00252 0.00357 0.00445 0.00646 Eigenvalues --- 0.00713 0.00821 0.01036 0.01467 0.01527 Eigenvalues --- 0.01621 0.01722 0.01800 0.01831 0.01899 Eigenvalues --- 0.01951 0.02023 0.02114 0.02143 0.02162 Eigenvalues --- 0.02192 0.02213 0.02229 0.02259 0.02375 Eigenvalues --- 0.02453 0.02547 0.02626 0.02809 0.02860 Eigenvalues --- 0.03179 0.03848 0.03939 0.04405 0.04598 Eigenvalues --- 0.04718 0.04894 0.05203 0.05413 0.05518 Eigenvalues --- 0.05644 0.06082 0.06494 0.06867 0.07258 Eigenvalues --- 0.07845 0.08362 0.08716 0.09374 0.11489 Eigenvalues --- 0.12257 0.13001 0.13360 0.14498 0.14581 Eigenvalues --- 0.14724 0.15035 0.15228 0.15377 0.15607 Eigenvalues --- 0.15677 0.15833 0.15888 0.16202 0.17178 Eigenvalues --- 0.17827 0.18406 0.18967 0.19507 0.20796 Eigenvalues --- 0.21263 0.21445 0.21677 0.22307 0.22460 Eigenvalues --- 0.22532 0.22744 0.23074 0.23143 0.23758 Eigenvalues --- 0.23904 0.24523 0.25052 0.25724 0.27122 Eigenvalues --- 0.27547 0.28016 0.28715 0.29411 0.30792 Eigenvalues --- 0.31433 0.32328 0.32847 0.33994 0.34251 Eigenvalues --- 0.34307 0.34557 0.35022 0.35379 0.35424 Eigenvalues --- 0.35556 0.35600 0.35785 0.35817 0.36049 Eigenvalues --- 0.36264 0.36371 0.36796 0.37201 0.38005 Eigenvalues --- 0.38177 0.38750 0.38913 0.39566 0.40629 Eigenvalues --- 0.41580 0.42393 0.42913 0.43294 0.43933 Eigenvalues --- 0.45160 0.45899 0.46271 0.46847 0.47801 Eigenvalues --- 0.48088 0.48915 0.49145 0.50688 0.52450 Eigenvalues --- 0.52868 0.53606 0.54014 0.56348 0.56747 Eigenvalues --- 0.62822 0.65130 1.32348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-2.42025583D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03438467D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 -0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 -0.00000 0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 -0.00000 0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 0.00000 0.00000 0.00000 0.00000 2.65095 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55414 -0.00000 0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 -0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 0.00000 0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 0.00000 0.00000 0.00000 0.00000 2.48936 R11 2.56827 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R12 2.48546 0.00000 0.00000 0.00000 0.00000 2.48546 R13 2.45421 0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 0.00000 0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.93059 0.00000 0.00000 -0.00000 -0.00000 2.93059 R19 2.06057 0.00000 0.00000 0.00000 0.00000 2.06057 R20 2.05881 0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95057 -0.00000 0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 -0.00000 0.00000 0.00000 0.00000 2.87829 R23 2.89797 0.00000 0.00000 0.00000 0.00000 2.89797 R24 2.84359 -0.00000 0.00000 0.00000 0.00000 2.84359 R25 2.06386 -0.00000 0.00000 -0.00000 -0.00000 2.06386 R26 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 0.00000 0.00000 0.00000 0.00000 2.57710 R30 2.03926 0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78286 -0.00000 0.00000 -0.00000 -0.00000 2.78286 R32 2.71120 -0.00000 0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 -0.00000 0.00000 0.00000 0.00000 2.64076 R35 2.61441 0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64086 -0.00000 0.00000 0.00000 0.00000 2.64086 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63929 -0.00000 0.00000 -0.00000 -0.00000 2.63929 R40 2.61617 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R42 2.04644 0.00000 0.00000 0.00000 0.00000 2.04644 R43 2.62958 -0.00000 0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 -0.00000 0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 -0.00000 0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 0.00000 0.00000 0.00000 2.62515 R49 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 -0.00000 0.00000 0.00000 0.00000 1.55983 A2 1.87129 0.00000 0.00000 -0.00000 -0.00000 1.87129 A3 1.91139 -0.00000 0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 0.00000 0.00000 -0.00000 -0.00000 2.10248 A5 2.26615 0.00000 0.00000 0.00000 0.00000 2.26616 A6 1.78736 0.00000 0.00000 0.00000 0.00000 1.78736 A7 1.78766 0.00000 0.00000 0.00000 0.00000 1.78767 A8 1.96260 -0.00000 0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 -0.00000 0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 0.00000 0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 0.00000 0.00000 0.00000 0.00000 2.14956 A12 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 0.00000 0.00000 0.00000 0.00000 2.14303 A14 2.21180 -0.00000 0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 0.00000 0.00000 -0.00000 -0.00000 1.95291 A16 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A17 1.85398 -0.00000 0.00000 -0.00000 -0.00000 1.85398 A18 1.92479 -0.00000 0.00000 0.00000 0.00000 1.92479 A19 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A20 1.90135 0.00000 0.00000 -0.00000 -0.00000 1.90135 A21 1.91807 -0.00000 0.00000 -0.00000 -0.00000 1.91807 A22 1.92542 -0.00000 0.00000 -0.00000 -0.00000 1.92542 A23 1.86601 0.00000 0.00000 0.00000 0.00000 1.86601 A24 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A25 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A26 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A27 1.93838 0.00000 0.00000 0.00000 0.00000 1.93838 A28 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A29 1.88523 0.00000 0.00000 -0.00000 -0.00000 1.88523 A30 1.91050 0.00000 0.00000 0.00000 0.00000 1.91050 A31 1.90815 -0.00000 0.00000 -0.00000 -0.00000 1.90815 A32 1.89248 0.00000 0.00000 0.00000 0.00000 1.89248 A33 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A34 1.93145 -0.00000 0.00000 0.00000 0.00000 1.93145 A35 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A36 1.90150 -0.00000 0.00000 -0.00000 -0.00000 1.90149 A37 1.89358 -0.00000 0.00000 0.00000 0.00000 1.89358 A38 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A39 1.98376 0.00000 0.00000 0.00000 0.00000 1.98376 A40 2.13780 0.00000 0.00000 -0.00000 -0.00000 2.13780 A41 2.16148 -0.00000 0.00000 0.00000 0.00000 2.16148 A42 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A43 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A44 2.23918 0.00000 0.00000 0.00000 0.00000 2.23918 A45 1.98988 0.00000 0.00000 0.00000 0.00000 1.98988 A46 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A47 2.21023 -0.00000 0.00000 -0.00000 -0.00000 2.21023 A48 2.11537 -0.00000 0.00000 -0.00000 -0.00000 2.11537 A49 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A50 2.07588 0.00000 0.00000 0.00000 0.00000 2.07588 A51 2.10804 -0.00000 0.00000 -0.00000 -0.00000 2.10804 A52 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A53 2.07874 0.00000 0.00000 0.00000 0.00000 2.07874 A54 2.09142 0.00000 0.00000 0.00000 0.00000 2.09142 A55 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A56 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A57 2.09402 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A58 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A59 2.09166 0.00000 0.00000 -0.00000 -0.00000 2.09166 A60 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A61 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A62 2.10055 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A63 2.10640 -0.00000 0.00000 0.00000 0.00000 2.10640 A64 2.08100 -0.00000 0.00000 -0.00000 -0.00000 2.08099 A65 2.09578 0.00000 0.00000 -0.00000 -0.00000 2.09578 A66 2.10508 -0.00000 0.00000 -0.00000 -0.00000 2.10508 A67 2.13234 -0.00000 0.00000 -0.00000 -0.00000 2.13234 A68 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 A69 2.09118 0.00000 0.00000 0.00000 0.00000 2.09118 A70 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A71 2.10194 0.00000 0.00000 0.00000 0.00000 2.10194 A72 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 A73 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A74 2.13734 0.00000 0.00000 0.00000 0.00000 2.13734 A75 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 A76 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A77 2.12621 -0.00000 0.00000 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D120 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D121 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D122 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D123 -0.00727 -0.00000 0.00000 -0.00000 -0.00000 -0.00727 D124 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.604916D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003752 7.876458 6.631063 2 9 0 -2.037004 10.798973 2.859976 3 9 0 2.342043 9.516968 -0.057546 4 8 0 1.068425 8.393985 4.422429 5 7 0 1.132580 11.116108 5.112523 6 7 0 2.111723 10.809726 5.992417 7 7 0 2.806449 12.409949 4.556654 8 7 0 -0.505595 7.375506 6.475064 9 7 0 3.789892 4.382685 12.017864 10 6 0 3.088169 11.611644 5.619860 11 6 0 1.571741 12.064836 4.262932 12 6 0 -0.112484 10.386949 5.120444 13 6 0 -0.073884 9.166359 4.164595 14 6 0 -1.363316 8.305000 4.347134 15 6 0 -1.347265 7.085098 3.417977 16 6 0 -1.492539 7.846448 5.774490 17 6 0 -2.215695 7.206420 8.006606 18 6 0 -0.890206 7.013102 7.750667 19 6 0 3.003244 4.831887 11.298739 20 6 0 0.112391 6.461249 8.677424 21 6 0 -0.129347 6.399485 10.053039 22 6 0 0.812285 5.864729 10.914081 23 6 0 2.024240 5.386550 10.408635 24 6 0 2.280164 5.453574 9.037266 25 6 0 1.330331 5.986996 8.182934 26 6 0 0.038767 9.658084 2.727437 27 6 0 1.154989 9.346306 1.957276 28 6 0 1.257112 9.832066 0.665131 29 6 0 0.283171 10.631333 0.093046 30 6 0 -0.835648 10.950738 0.852005 31 6 0 -0.934577 10.461742 2.140530 32 1 0 4.037412 11.627510 6.135728 33 1 0 0.962405 12.462199 3.463851 34 1 0 0.964550 8.014174 5.312970 35 1 0 -2.224908 8.931475 4.106371 36 1 0 -2.763572 6.975343 8.907140 37 1 0 -1.054938 6.790408 10.460673 38 1 0 0.620350 5.822216 11.979971 39 1 0 3.222287 5.085626 8.647633 40 1 0 1.524151 6.036169 7.118623 41 1 0 1.941958 8.734591 2.376178 42 1 0 0.407203 10.991262 -0.920818 43 1 0 -1.632900 11.572145 0.462404 44 1 0 -0.927983 11.056603 4.845644 45 1 0 -0.261609 10.050332 6.145823 46 1 0 -0.449657 6.493825 3.603965 47 1 0 -2.225886 6.459160 3.588491 48 1 0 -1.344627 7.399016 2.372626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867935 0.000000 3 F 8.718158 5.415858 0.000000 4 O 4.661386 4.227164 4.790967 0.000000 5 N 5.469053 3.901385 5.545237 2.808968 0.000000 6 N 5.931274 5.198484 6.190826 3.064170 1.351593 7 N 7.655988 5.378941 5.465881 4.377981 2.187431 8 N 2.552661 5.209050 7.441094 2.779954 4.304908 9 N 9.347602 12.609060 13.201237 9.010413 10.004201 10 C 7.217039 5.877482 6.097320 3.983283 2.080211 11 C 6.639706 4.073541 5.074596 3.708627 1.347127 12 C 4.116305 2.997208 5.795959 2.419437 1.442886 13 C 4.041217 2.867280 4.877100 1.402822 2.481057 14 C 2.844470 2.980838 5.882155 2.434533 3.836359 15 C 3.700557 3.818373 5.621765 2.925349 5.026944 16 C 1.737349 4.184285 7.176858 2.947270 4.245012 17 C 1.721076 6.279026 9.546840 5.004206 5.905279 18 C 2.542827 6.290217 8.813907 4.101249 5.280732 19 C 8.193937 11.498823 12.302535 7.982211 9.014437 20 C 3.987575 7.568253 9.518848 4.770163 5.951220 21 C 4.706758 8.644929 10.865099 6.092327 6.946056 22 C 6.078934 9.865791 11.664287 6.971678 7.831836 23 C 6.763903 10.137567 11.256211 6.767046 7.853133 24 C 6.291259 9.239596 9.961455 5.604556 6.984615 25 C 4.976208 7.926409 9.021628 4.472537 5.981164 26 C 5.260172 2.372344 3.616783 2.351838 3.001816 27 C 6.426498 3.621316 2.344723 2.644124 3.617774 28 C 7.587602 4.074733 1.341128 4.027526 4.630720 29 C 7.819135 3.614861 2.345941 4.936184 5.113869 30 C 6.895606 2.344832 3.602873 4.786482 4.696092 31 C 5.579433 1.358923 4.057138 3.673513 3.678869 32 H 7.993356 6.950939 6.759090 4.712320 3.121943 33 H 6.840369 3.482448 4.793540 4.180966 2.135190 34 H 4.183749 4.773008 5.744416 0.973709 3.112942 35 H 2.844948 2.253077 6.207902 3.351840 4.130096 36 H 2.459719 7.191400 10.625099 6.067072 6.835572 37 H 4.432075 8.648910 11.384487 6.598524 7.218007 38 H 6.779738 10.723990 12.708943 7.995700 8.686169 39 H 7.114693 9.685012 9.807740 5.782449 7.295930 40 H 4.911851 7.314520 8.017625 3.610602 5.475724 41 H 6.580311 4.508644 2.587507 2.250826 3.716760 42 H 8.852544 4.506165 2.581160 5.977738 6.078072 43 H 7.320498 2.551361 4.504916 5.751491 5.429499 44 H 4.196411 2.288926 6.091372 3.354741 2.078625 45 H 3.532780 3.809105 6.748722 2.735427 2.036504 46 H 4.195045 4.648386 5.508143 2.566138 5.113192 47 H 3.445439 4.404587 6.596192 3.910432 5.940466 48 H 4.595098 3.503798 4.897243 3.318806 5.240264 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344786 6.324203 0.000000 9 N 8.968229 11.003353 7.624357 0.000000 10 C 1.317315 1.359067 5.620621 9.679087 0.000000 11 C 2.204087 1.315250 5.585577 11.138879 2.084753 12 C 2.426144 3.595908 3.325405 9.942542 3.463159 13 C 3.289144 4.355561 2.954961 9.974274 4.253916 14 C 4.588737 5.855036 2.475425 10.038934 5.689415 15 C 5.697824 6.848647 3.184106 10.375523 6.709023 16 C 4.671103 6.386702 1.298710 8.881523 5.931567 17 C 5.980579 8.012541 2.301881 7.754402 7.296131 18 C 5.149503 7.279625 1.380734 6.857943 6.443167 19 C 8.042787 10.145021 6.484580 1.156607 8.844319 20 C 5.487791 7.721770 2.463364 5.385442 6.688088 21 C 6.400099 8.657645 3.727745 4.825811 7.561222 22 C 7.096782 9.339886 4.870742 3.504416 8.138517 23 C 6.994389 9.175275 5.082223 2.591311 7.925661 24 C 6.163428 8.291201 4.244897 3.508568 7.088960 25 C 5.354220 7.522178 2.866253 4.830108 6.426197 26 C 4.035285 4.310321 4.421674 11.323110 4.634800 27 C 4.397648 4.343961 5.201154 11.523701 4.720537 28 C 5.483262 4.918322 6.549591 12.845049 5.573959 29 C 6.178835 5.427173 7.207823 13.912009 6.274926 30 C 5.927117 5.396165 6.671582 13.755412 6.210119 31 C 4.923218 4.860910 5.338265 12.523469 5.441553 32 H 2.097042 2.149640 6.231660 9.335324 1.080478 33 H 3.231910 2.144166 6.090720 12.101420 3.144947 34 H 3.097219 4.825707 1.979819 8.131782 4.188762 35 H 5.088356 6.133278 3.314783 10.929824 6.140256 36 H 6.853218 8.915537 3.342691 7.703659 8.157473 37 H 6.793230 9.019257 4.065612 5.629774 7.990189 38 H 7.934120 10.162819 5.829620 3.481333 8.947549 39 H 6.406938 8.399687 4.884743 3.489234 7.195437 40 H 4.939679 6.988065 2.515524 5.645366 5.981502 41 H 4.172792 4.360056 4.963718 10.738532 4.484720 42 H 7.122581 6.145874 8.282872 14.917285 7.095980 43 H 6.721944 6.096936 7.418536 14.650040 6.992096 44 H 3.258197 3.982592 4.047703 10.873834 4.127585 45 H 2.496581 4.184045 2.706034 9.111408 3.733007 46 H 5.558091 6.819852 3.003948 9.655278 6.540040 47 H 6.597055 7.853256 3.483015 10.561991 7.675528 48 H 6.056582 6.863736 4.187425 11.335438 6.923904 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334505 1.550799 0.000000 14 C 4.770536 2.548942 1.561376 0.000000 15 C 5.833724 3.914754 2.551585 1.533542 0.000000 16 C 5.428574 2.964199 2.519228 1.504764 2.480709 17 C 7.208604 4.782175 4.815575 3.914737 4.671660 18 C 6.614038 4.348077 4.261785 3.671086 4.357326 19 C 10.191532 8.873432 8.896762 8.913706 9.279563 20 C 7.281321 5.302245 5.264784 4.932397 5.493776 21 C 8.277393 6.342763 6.506338 6.140929 6.780666 22 C 9.124467 7.407558 7.565819 7.335731 7.895856 23 C 9.087020 7.585153 7.594545 7.532242 7.944898 24 C 8.185653 6.738282 6.562716 6.588088 6.884514 25 C 7.236356 5.551590 5.312930 5.228980 5.574959 26 C 3.240403 2.506113 1.523124 2.533790 3.003029 27 C 3.588891 3.563013 2.532740 3.624583 3.675321 28 C 4.245989 4.693986 3.802757 4.770295 4.680467 29 C 4.593832 5.048861 4.341791 5.120548 5.127306 30 C 4.321013 4.365821 3.838951 4.415234 4.667884 31 C 3.654604 3.092138 2.552577 3.115198 3.633718 32 H 3.127004 4.448756 5.181253 6.588323 7.550790 33 H 1.080609 2.864672 3.525266 4.844737 5.852341 34 H 4.228371 2.612878 1.929933 2.537002 3.130283 35 H 4.925140 2.758457 2.164594 1.092145 2.157140 36 H 8.140426 5.745119 5.875942 4.952005 5.669998 37 H 8.551668 6.507025 6.800604 6.305906 7.054918 38 H 9.971367 8.272059 8.529089 8.267971 8.875479 39 H 8.405908 7.187892 6.900345 7.063032 7.226895 40 H 6.670987 5.059702 4.591088 4.600675 4.800007 41 H 3.845444 3.805524 2.729191 3.872216 3.824286 42 H 5.420329 6.093612 5.424310 6.172687 6.096017 43 H 4.995646 5.041199 4.682366 5.083113 5.380575 44 H 2.757663 1.090408 2.183194 2.830080 4.241095 45 H 3.311295 1.089473 2.177593 2.737741 4.172817 46 H 5.962923 4.191636 2.756438 2.160423 1.090824 47 H 6.804443 4.716023 3.505985 2.174095 1.092176 48 H 5.817932 4.242219 2.819475 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611646 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228846 0.000000 21 C 4.717835 3.031812 2.501269 3.717829 1.398058 22 C 5.971166 4.407064 3.771528 2.452554 2.418330 23 C 6.316179 5.201799 4.266668 1.434707 2.794143 24 C 5.532164 4.934317 3.760148 2.454302 2.417465 25 C 4.150513 3.753983 2.484056 3.720370 1.397432 26 C 3.861535 6.242025 5.752544 10.273632 6.754815 27 C 4.881609 7.248105 6.571914 10.538451 7.387216 28 C 6.132602 8.535318 7.922270 11.879578 8.767533 29 C 6.571723 8.977683 8.550297 12.907359 9.545173 30 C 5.856533 8.192238 7.943519 12.700853 9.071465 31 C 4.511846 6.830025 6.585494 11.448777 7.735055 32 H 6.708746 7.883373 6.941340 8.596899 6.968232 33 H 5.715851 7.639382 7.176463 11.125293 7.994702 34 H 2.505677 4.245245 3.222520 7.079029 3.802276 35 H 2.120441 4.264708 4.329259 9.791341 5.697325 36 H 3.491109 1.079132 2.201897 6.600781 2.930567 37 H 4.823590 2.746428 2.724126 4.583339 2.156613 38 H 6.860744 5.074131 4.646182 2.668897 3.401941 39 H 6.173060 5.871996 4.629505 2.672213 3.400688 40 H 3.766195 4.018016 2.680112 4.594711 2.145605 41 H 4.912545 7.164015 6.314255 9.796403 6.944142 42 H 7.637148 10.045075 9.628275 13.928205 10.617636 43 H 6.489898 8.735799 8.628745 13.577594 9.831269 44 H 3.389185 5.145269 4.979005 9.789998 6.073071 45 H 2.551505 3.920307 3.492195 8.027700 4.407993 46 H 2.761951 4.796867 4.202246 8.596168 5.104601 47 H 2.690903 4.480875 4.406200 9.457258 5.600427 48 H 3.434349 5.704172 5.410984 10.255224 6.538562 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417882 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019424 9.055883 9.010488 7.906687 6.701304 27 C 8.710606 9.615778 9.373406 8.157551 7.076336 28 C 10.091466 10.999028 10.737177 9.503182 8.444364 29 C 10.829597 11.836185 11.702583 10.525979 9.386837 30 C 10.289402 11.394233 11.422273 10.340483 9.114424 31 C 8.930741 10.057796 10.142669 9.109406 7.852631 32 H 7.748512 8.151303 7.826888 7.044453 6.582913 33 H 9.020300 9.952642 9.971074 9.050981 8.020809 34 H 5.125630 6.001312 5.830365 4.707217 3.532696 35 H 6.794499 8.060670 8.386911 7.530286 6.158576 36 H 2.929819 4.248297 5.263258 5.269913 4.273329 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146708 1.083868 2.151699 3.398587 3.866357 39 H 3.864562 3.398808 2.151046 1.083880 2.146604 40 H 3.387750 3.865442 3.390615 2.142933 1.082932 41 H 8.287172 9.077889 8.702673 7.433004 6.453045 42 H 11.907890 12.903886 12.743002 11.547182 10.429437 43 H 10.999880 12.156936 12.270443 11.237314 9.979039 44 H 7.031609 8.173740 8.474195 7.697781 6.475987 45 H 5.349067 6.434968 6.719191 5.995935 4.816098 46 H 6.457713 7.444868 7.324599 6.168858 4.938845 47 H 6.796279 7.952867 8.107306 7.141767 5.829110 48 H 7.839943 8.942190 8.942970 7.832067 6.550487 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383716 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375724 2.716025 2.388276 1.381738 32 H 5.611083 5.565223 6.393835 7.183362 7.219589 33 H 3.042774 3.466360 3.851920 3.895608 3.512727 34 H 3.200702 3.615457 4.999273 5.878895 5.635985 35 H 2.748389 4.026711 4.977716 5.028594 4.074109 36 H 7.296501 8.323292 9.605075 10.016844 9.187266 37 H 8.320018 9.150091 10.514272 11.136918 10.472962 38 H 10.033021 10.637644 12.021230 12.827326 12.339097 39 H 8.129631 8.196829 9.492679 10.610101 10.565898 40 H 5.882784 6.142703 7.491843 8.486124 8.306151 41 H 2.144379 1.081201 2.145029 3.400279 3.866459 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716112 3.950514 4.873481 4.922899 3.996109 45 H 3.453903 4.477313 5.691409 6.104953 5.400441 46 H 3.319547 3.663758 4.763786 5.475634 5.252271 47 H 4.012877 4.735693 5.661608 5.993374 5.440165 48 H 2.672650 3.195706 3.950230 4.277159 3.896932 31 32 33 34 35 31 C 0.000000 32 H 6.483926 0.000000 33 H 3.058030 4.158281 0.000000 34 H 4.434146 4.814105 4.817071 0.000000 35 H 2.805567 7.113617 4.799772 3.531284 0.000000 36 H 7.828615 8.693489 8.580086 5.281677 5.211909 37 H 9.094942 8.248317 9.230081 5.663460 6.806626 38 H 10.988977 8.918124 10.804197 7.026526 8.930654 39 H 9.408748 7.054810 9.294756 4.979333 8.067562 40 H 7.100173 6.208514 7.413958 2.736063 5.613547 41 H 3.363486 5.185954 4.004700 3.177904 4.516095 42 H 3.384171 7.961034 4.658029 6.930642 6.036834 43 H 2.129966 8.021353 4.066509 6.552396 4.538954 44 H 2.769756 5.161918 2.731047 3.613371 2.597058 45 H 4.082220 4.579211 3.808974 2.518541 3.043969 46 H 4.256895 7.273124 6.134741 2.689264 3.057134 47 H 4.448004 8.510532 6.798324 3.945982 2.525974 48 H 3.098758 7.810726 5.670008 3.788976 2.475722 36 37 38 39 40 36 H 0.000000 37 H 2.316699 0.000000 38 H 4.714119 2.460133 0.000000 39 H 6.282426 4.948540 4.291517 0.000000 40 H 4.739769 4.288342 4.949277 2.474888 0.000000 41 H 8.239565 8.838569 10.122323 7.367859 5.472370 42 H 11.080170 12.219794 13.899455 11.591225 9.509634 43 H 9.681041 11.097947 13.068786 11.517194 9.215165 44 H 6.043328 7.053020 8.983027 8.205634 6.031928 45 H 4.831175 5.465749 7.258933 6.560861 4.499865 46 H 5.806008 6.889759 8.470741 6.395685 4.056870 47 H 5.370621 6.979092 8.883901 7.560695 5.167546 48 H 6.700206 8.116084 9.932196 8.098407 5.710668 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441460 5.919381 4.469394 0.000000 45 H 4.560384 7.160312 6.041324 1.774007 0.000000 46 H 3.499760 6.436988 6.087594 4.752842 4.375517 47 H 4.900838 6.914259 6.022181 4.939785 4.826473 48 H 3.547593 5.178795 4.598593 4.434789 4.737026 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338054 0.0735403 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1357871342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0946805462 Hartrees. 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-44707.chk" B after Tr= 0.000020 -0.000012 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000155 -0.000000360 -0.000000009 2 9 0.000000056 -0.000000040 -0.000000003 3 9 0.000000418 0.000000273 0.000000148 4 8 -0.000000079 0.000000134 -0.000000272 5 7 -0.000000411 0.000000509 -0.000000484 6 7 0.000000199 0.000000190 0.000000828 7 7 -0.000000525 0.000000516 0.000000039 8 7 -0.000000014 -0.000000404 -0.000000261 9 7 0.000000054 -0.000000015 0.000000307 10 6 -0.000000396 -0.000000109 0.000000549 11 6 -0.000000222 0.000000031 0.000000131 12 6 -0.000000301 -0.000000154 -0.000000049 13 6 0.000000120 -0.000000066 0.000000065 14 6 0.000000156 -0.000000225 -0.000000062 15 6 0.000000358 0.000000027 -0.000000034 16 6 0.000000001 0.000000041 -0.000000417 17 6 0.000000203 -0.000000345 -0.000000364 18 6 -0.000000575 0.000000030 0.000000206 19 6 -0.000000461 0.000000137 -0.000000076 20 6 -0.000000016 -0.000000043 -0.000000107 21 6 -0.000000110 -0.000000147 -0.000000042 22 6 -0.000000249 -0.000000031 -0.000000002 23 6 -0.000000068 -0.000000004 0.000000173 24 6 -0.000000010 0.000000009 0.000000032 25 6 -0.000000122 -0.000000004 -0.000000019 26 6 0.000000051 -0.000000050 0.000000364 27 6 0.000000337 0.000000094 0.000000089 28 6 0.000000167 0.000000424 -0.000000085 29 6 0.000000216 0.000000177 0.000000155 30 6 0.000000243 -0.000000069 0.000000026 31 6 -0.000000063 0.000000021 -0.000000334 32 1 -0.000000177 0.000000312 0.000000397 33 1 -0.000000062 0.000000080 0.000000278 34 1 0.000000086 0.000000051 0.000000108 35 1 -0.000000019 -0.000000287 -0.000000161 36 1 -0.000000084 -0.000000359 -0.000000462 37 1 -0.000000189 -0.000000243 -0.000000160 38 1 -0.000000259 -0.000000134 -0.000000094 39 1 0.000000079 0.000000102 0.000000122 40 1 0.000000056 0.000000018 -0.000000020 41 1 0.000000296 0.000000171 0.000000180 42 1 0.000000318 0.000000170 0.000000116 43 1 0.000000159 -0.000000090 -0.000000062 44 1 -0.000000168 -0.000000006 -0.000000071 45 1 -0.000000159 -0.000000113 0.000000002 46 1 0.000000297 -0.000000045 -0.000000151 47 1 0.000000352 -0.000000123 -0.000000270 48 1 0.000000364 -0.000000052 -0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000828 RMS 0.000000232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000702 RMS 0.000000128 Search for a local minimum. Step number 202 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 DE= -1.68D-11 DEPred=-2.60D-11 R= 6.46D-01 Trust test= 6.46D-01 RLast= 8.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00000 0.00029 0.00047 0.00295 0.00305 Eigenvalues --- 0.00343 0.00540 0.00694 0.00969 0.01052 Eigenvalues --- 0.01342 0.01390 0.01446 0.01692 0.01776 Eigenvalues --- 0.01806 0.01921 0.01982 0.02038 0.02078 Eigenvalues --- 0.02147 0.02164 0.02187 0.02213 0.02253 Eigenvalues --- 0.02275 0.02307 0.02544 0.02582 0.02672 Eigenvalues --- 0.02930 0.03059 0.03388 0.03533 0.03882 Eigenvalues --- 0.04251 0.04578 0.04750 0.04990 0.05201 Eigenvalues --- 0.05402 0.05559 0.05826 0.06167 0.06478 Eigenvalues --- 0.07083 0.07631 0.08261 0.08764 0.10523 Eigenvalues --- 0.11540 0.11630 0.12854 0.13381 0.13775 Eigenvalues --- 0.14225 0.14515 0.15053 0.15215 0.15503 Eigenvalues --- 0.15521 0.15690 0.15828 0.15858 0.16262 Eigenvalues --- 0.16381 0.17266 0.18067 0.18669 0.19757 Eigenvalues --- 0.19959 0.20837 0.21439 0.21603 0.21992 Eigenvalues --- 0.22141 0.22438 0.22891 0.23089 0.23302 Eigenvalues --- 0.23660 0.24050 0.24727 0.25451 0.25540 Eigenvalues --- 0.26082 0.26848 0.27740 0.28380 0.30103 Eigenvalues --- 0.30490 0.31524 0.31834 0.32686 0.32811 Eigenvalues --- 0.32988 0.33446 0.34220 0.34626 0.34728 Eigenvalues --- 0.35088 0.35171 0.35474 0.35520 0.35724 Eigenvalues --- 0.35756 0.35811 0.36179 0.36514 0.36635 Eigenvalues --- 0.37198 0.37558 0.38145 0.39194 0.39548 Eigenvalues --- 0.40588 0.40870 0.42107 0.43064 0.43924 Eigenvalues --- 0.45135 0.45556 0.46090 0.46783 0.47352 Eigenvalues --- 0.47698 0.48141 0.49620 0.51196 0.51840 Eigenvalues --- 0.53029 0.54356 0.55141 0.58135 0.63452 Eigenvalues --- 0.64289 0.80341 1.29705 Eigenvalue 1 is 1.20D-11 Eigenvector: D18 D19 D17 D15 D16 1 0.29257 0.28801 0.25894 0.22425 0.21969 D31 D32 D73 D30 D75 1 0.21285 0.21007 0.20188 0.20023 0.19624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-2.43048979D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.30606. Iteration 1 RMS(Cart)= 0.00060548 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 -0.00000 0.00000 -0.00004 -0.00004 3.28307 R2 3.25236 -0.00000 -0.00000 0.00001 0.00001 3.25237 R3 2.56799 0.00000 0.00000 -0.00002 -0.00002 2.56798 R4 2.53436 0.00000 0.00000 -0.00001 -0.00001 2.53435 R5 2.65095 -0.00000 -0.00000 0.00002 0.00002 2.65097 R6 1.84004 0.00000 -0.00000 0.00001 0.00001 1.84006 R7 2.55414 0.00000 0.00000 -0.00006 -0.00006 2.55408 R8 2.54570 -0.00000 -0.00000 0.00001 0.00001 2.54572 R9 2.72666 0.00000 0.00000 -0.00002 -0.00002 2.72664 R10 2.48936 -0.00000 -0.00000 0.00003 0.00003 2.48939 R11 2.56826 0.00000 0.00000 -0.00007 -0.00007 2.56820 R12 2.48546 -0.00000 -0.00000 0.00001 0.00001 2.48547 R13 2.45421 0.00000 -0.00000 0.00004 0.00004 2.45424 R14 2.60921 0.00000 0.00000 -0.00001 -0.00001 2.60920 R15 2.18567 0.00000 -0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 0.00000 0.00000 -0.00002 -0.00002 2.04178 R17 2.04206 -0.00000 -0.00000 0.00001 0.00001 2.04207 R18 2.93059 0.00000 0.00000 -0.00001 -0.00001 2.93057 R19 2.06057 0.00000 -0.00000 0.00005 0.00005 2.06062 R20 2.05881 0.00000 -0.00000 0.00001 0.00001 2.05882 R21 2.95057 0.00000 0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 -0.00000 -0.00000 0.00003 0.00003 2.87831 R23 2.89797 -0.00000 -0.00000 0.00000 0.00000 2.89797 R24 2.84359 -0.00000 -0.00000 0.00001 0.00001 2.84360 R25 2.06386 0.00000 0.00000 -0.00001 -0.00001 2.06385 R26 2.06136 -0.00000 -0.00000 0.00002 0.00002 2.06138 R27 2.06391 -0.00000 0.00000 -0.00001 -0.00001 2.06390 R28 2.06258 0.00000 0.00000 -0.00002 -0.00002 2.06256 R29 2.57710 -0.00000 -0.00000 0.00002 0.00002 2.57713 R30 2.03926 -0.00000 -0.00000 0.00002 0.00002 2.03929 R31 2.78286 0.00000 0.00000 -0.00004 -0.00004 2.78282 R32 2.71120 -0.00000 0.00000 -0.00001 -0.00001 2.71119 R33 2.64195 0.00000 0.00000 -0.00002 -0.00002 2.64193 R34 2.64076 -0.00000 -0.00000 0.00001 0.00001 2.64077 R35 2.61441 -0.00000 -0.00000 0.00002 0.00002 2.61443 R36 2.04903 -0.00000 -0.00000 0.00001 0.00001 2.04904 R37 2.64086 -0.00000 -0.00000 0.00000 0.00000 2.64087 R38 2.04821 -0.00000 -0.00000 0.00000 0.00000 2.04822 R39 2.63929 0.00000 0.00000 -0.00001 -0.00001 2.63929 R40 2.61616 0.00000 0.00000 -0.00001 -0.00001 2.61616 R41 2.04824 0.00000 0.00000 -0.00001 -0.00001 2.04823 R42 2.04644 0.00000 -0.00000 0.00002 0.00002 2.04646 R43 2.62958 0.00000 0.00000 -0.00003 -0.00003 2.62955 R44 2.63054 0.00000 0.00000 -0.00002 -0.00002 2.63052 R45 2.61577 0.00000 0.00000 -0.00003 -0.00003 2.61574 R46 2.04317 0.00000 0.00000 -0.00002 -0.00002 2.04315 R47 2.61484 -0.00000 -0.00000 0.00000 0.00000 2.61485 R48 2.62515 -0.00000 -0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 0.00000 0.00000 2.04655 R50 2.61111 -0.00000 -0.00000 0.00001 0.00001 2.61111 R51 2.04715 -0.00000 -0.00000 0.00001 0.00001 2.04716 A1 1.55983 0.00000 -0.00000 0.00000 0.00000 1.55984 A2 1.87129 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-0.00006 -0.00005 -0.00060 D118 3.14123 -0.00000 0.00000 -0.00003 -0.00003 3.14120 D119 -3.14016 0.00000 0.00000 -0.00003 -0.00003 -3.14018 D120 0.00162 -0.00000 -0.00000 0.00000 0.00000 0.00162 D121 3.13450 -0.00000 0.00000 0.00005 0.00005 3.13455 D122 0.00165 -0.00000 -0.00000 0.00003 0.00003 0.00168 D123 -0.00727 -0.00000 0.00000 0.00002 0.00002 -0.00725 D124 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.003638 0.000006 NO RMS Displacement 0.000606 0.000004 NO Predicted change in Energy=-6.334802D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003702 7.876461 6.630992 2 9 0 -2.037291 10.798763 2.859717 3 9 0 2.342116 9.517301 -0.057439 4 8 0 1.068344 8.394216 4.422487 5 7 0 1.132389 11.115958 5.112965 6 7 0 2.110963 10.809644 5.993463 7 7 0 2.806929 12.409130 4.557557 8 7 0 -0.505554 7.375420 6.474845 9 7 0 3.790210 4.383276 12.017741 10 6 0 3.087840 11.611209 5.621218 11 6 0 1.572295 12.064235 4.263244 12 6 0 -0.112797 10.387021 5.120416 13 6 0 -0.074034 9.166469 4.164533 14 6 0 -1.363381 8.304965 4.346985 15 6 0 -1.347241 7.085108 3.417770 16 6 0 -1.492560 7.846386 5.774339 17 6 0 -2.215570 7.206494 8.006533 18 6 0 -0.890099 7.013107 7.750487 19 6 0 3.003481 4.832228 11.298551 20 6 0 0.112521 6.461310 8.677223 21 6 0 -0.128905 6.400280 10.052914 22 6 0 0.812775 5.865585 10.913959 23 6 0 2.024435 5.386755 10.408419 24 6 0 2.280027 5.453038 9.036956 25 6 0 1.330162 5.986390 8.182622 26 6 0 0.038635 9.658163 2.727351 27 6 0 1.154947 9.346531 1.957289 28 6 0 1.257074 9.832221 0.665138 29 6 0 0.283058 10.631317 0.092938 30 6 0 -0.835833 10.950638 0.851824 31 6 0 -0.934771 10.461672 2.140364 32 1 0 4.036761 11.626997 6.137653 33 1 0 0.963560 12.461409 3.463604 34 1 0 0.964313 8.014158 5.312912 35 1 0 -2.225000 8.931402 4.106236 36 1 0 -2.763386 6.975468 8.907132 37 1 0 -1.054260 6.791756 10.460566 38 1 0 0.621101 5.823643 11.979921 39 1 0 3.221910 5.084574 8.647241 40 1 0 1.523735 6.035058 7.118235 41 1 0 1.941951 8.734937 2.376277 42 1 0 0.407079 10.991211 -0.920942 43 1 0 -1.633135 11.571933 0.462134 44 1 0 -0.928175 11.056784 4.845429 45 1 0 -0.262250 10.050371 6.145742 46 1 0 -0.449533 6.493934 3.603650 47 1 0 -2.225746 6.459031 3.588329 48 1 0 -1.344747 7.399056 2.372441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867886 0.000000 3 F 8.718098 5.415824 0.000000 4 O 4.661236 4.227182 4.790986 0.000000 5 N 5.468638 3.901872 5.545468 2.808691 0.000000 6 N 5.930414 5.198894 6.191688 3.064199 1.351560 7 N 7.655564 5.379815 5.465978 4.377266 2.187432 8 N 2.552678 5.209092 7.440941 2.779797 4.304556 9 N 9.347548 12.609030 13.200953 9.010221 10.003448 10 C 7.216292 5.878173 6.098172 3.983009 2.080236 11 C 6.639536 4.074361 5.074229 3.707879 1.347135 12 C 4.116076 2.997326 5.795963 2.419395 1.442877 13 C 4.041101 2.867282 4.877080 1.402834 2.481025 14 C 2.844461 2.980797 5.882126 2.434534 3.836310 15 C 3.700662 3.818223 5.621743 2.925452 5.026928 16 C 1.737328 4.184290 7.176791 2.947177 4.244747 17 C 1.721081 6.279004 9.546725 5.004014 5.904700 18 C 2.542827 6.290221 8.813734 4.101042 5.280187 19 C 8.193882 11.498819 12.302268 7.982027 9.013752 20 C 3.987550 7.568260 9.518639 4.769958 5.950615 21 C 4.706709 8.644690 10.864667 6.091871 6.944896 22 C 6.078891 9.865593 11.663854 6.971262 7.830716 23 C 6.763856 10.137571 11.255954 6.766853 7.852474 24 C 6.291219 9.239821 9.961431 5.604643 6.984515 25 C 4.976173 7.926663 9.021640 4.472671 5.981169 26 C 5.260104 2.372331 3.616756 2.351883 3.002102 27 C 6.426428 3.621290 2.344708 2.644165 3.617965 28 C 7.587531 4.074706 1.341121 4.027550 4.631057 29 C 7.819090 3.614848 2.345925 4.936222 5.114382 30 C 6.895579 2.344824 3.602857 4.786525 4.696653 31 C 5.579384 1.358915 4.057112 3.673545 3.679347 32 H 7.992373 6.951615 6.760311 4.712130 3.121943 33 H 6.840560 3.483414 4.792278 4.180012 2.135212 34 H 4.183472 4.773030 5.744427 0.973716 3.112779 35 H 2.844938 2.253016 6.207899 3.351820 4.130115 36 H 2.459746 7.191385 10.624998 6.066880 6.834942 37 H 4.431991 8.648431 11.383865 6.597857 7.216439 38 H 6.779697 10.723665 12.708384 7.995166 8.684763 39 H 7.114642 9.685380 9.807882 5.782743 7.296218 40 H 4.911807 7.314968 8.017858 3.611102 5.476295 41 H 6.580203 4.508599 2.587507 2.250835 3.716735 42 H 8.852503 4.506148 2.581166 5.977783 6.078624 43 H 7.320504 2.551380 4.504896 5.751545 5.430125 44 H 4.196487 2.289053 6.091216 3.354734 2.078701 45 H 3.532268 3.809045 6.748803 2.735496 2.036448 46 H 4.195230 4.648222 5.507960 2.566226 5.113083 47 H 3.445594 4.404505 6.596211 3.910472 5.940417 48 H 4.595139 3.503579 4.897370 3.319042 5.240423 6 7 8 9 10 6 N 0.000000 7 N 2.259325 0.000000 8 N 4.344167 6.323510 0.000000 9 N 8.967162 11.001614 7.624317 0.000000 10 C 1.317331 1.359030 5.619881 9.677388 0.000000 11 C 2.204047 1.315255 5.585126 11.137707 2.084755 12 C 2.426094 3.595906 3.325429 9.942410 3.463166 13 C 3.289259 4.355372 2.954929 9.974176 4.253955 14 C 4.588614 5.854912 2.475421 10.038907 5.689313 15 C 5.697854 6.848463 3.184089 10.375587 6.709002 16 C 4.670578 6.386298 1.298729 8.881490 5.931054 17 C 5.979468 8.011764 2.301903 7.754338 7.295025 18 C 5.148515 7.278728 1.380727 6.857897 6.442074 19 C 8.041769 10.143425 6.484543 1.156605 8.842726 20 C 5.486743 7.720624 2.463348 5.385415 6.686789 21 C 6.398331 8.655885 3.727645 4.825797 7.559177 22 C 7.095089 9.338012 4.870660 3.504383 8.136413 23 C 6.993357 9.173801 5.082188 2.591303 7.924137 24 C 6.163169 8.290347 4.244930 3.508578 7.088222 25 C 5.354049 7.521537 2.866315 4.830109 6.425637 26 C 4.035832 4.310560 4.421625 11.322990 4.635354 27 C 4.398337 4.343956 5.201044 11.523507 4.721146 28 C 5.484117 4.918682 6.549461 12.844820 5.574875 29 C 6.179744 5.428017 7.207740 13.911832 6.276055 30 C 5.927895 5.397164 6.671554 13.755298 6.211174 31 C 4.923815 4.861660 5.338249 12.523375 5.442350 32 H 2.097035 2.149633 6.230750 9.333152 1.080466 33 H 3.231880 2.144173 6.090415 12.100390 3.144949 34 H 3.097208 4.825098 1.979542 8.131650 4.188459 35 H 5.088221 6.133400 3.314797 10.929781 6.140261 36 H 6.851982 8.914701 3.342721 7.703569 8.156235 37 H 6.790955 9.017160 4.065429 5.629783 7.987703 38 H 7.932060 10.160609 5.829513 3.481284 8.945045 39 H 6.407274 8.399216 4.884800 3.489277 7.195259 40 H 4.940305 6.988022 2.515658 5.645393 5.981717 41 H 4.173369 4.359571 4.963551 10.738289 4.485047 42 H 7.123566 6.146847 8.282784 14.917101 7.097235 43 H 6.722719 6.098160 7.418548 14.649966 6.993232 44 H 3.258132 3.982802 4.047968 10.873865 4.127664 45 H 2.496362 4.184009 2.706080 9.111463 3.732886 46 H 5.558120 6.819386 3.003983 9.655425 6.539884 47 H 6.596935 7.853082 3.482930 10.561983 7.675400 48 H 6.056884 6.863817 4.187424 11.335543 6.924204 11 12 13 14 15 11 C 0.000000 12 C 2.527316 0.000000 13 C 3.334245 1.550793 0.000000 14 C 4.770463 2.548943 1.561376 0.000000 15 C 5.833543 3.914777 2.551622 1.533542 0.000000 16 C 5.428352 2.964150 2.519189 1.504767 2.480742 17 C 7.208175 4.781953 4.815458 3.914736 4.671774 18 C 6.613482 4.347961 4.261689 3.671066 4.357361 19 C 10.190475 8.873346 8.896682 8.913678 9.279599 20 C 7.280585 5.302155 5.264699 4.932374 5.493803 21 C 8.276156 6.342231 6.505985 6.140796 6.780742 22 C 9.123165 7.407105 7.565515 7.335624 7.895932 23 C 9.086052 7.585077 7.594466 7.532212 7.944921 24 C 8.185178 6.738626 6.562902 6.588152 6.884474 25 C 7.236046 5.552008 5.313164 5.229061 5.574897 26 C 3.240411 2.506177 1.523138 2.533773 3.002989 27 C 3.588527 3.563028 2.532735 3.624567 3.675321 28 C 4.245894 4.694023 3.802742 4.770251 4.680393 29 C 4.594217 5.048952 4.341795 5.120507 5.127181 30 C 4.321685 4.365927 3.838963 4.415206 4.667755 31 C 3.655161 3.092236 2.552583 3.115167 3.633604 32 H 3.127009 4.448725 5.181316 6.588166 7.550761 33 H 1.080615 2.864726 3.524845 4.844692 5.852052 34 H 4.227833 2.612987 1.929964 2.536877 3.130172 35 H 4.925317 2.758403 2.164557 1.092140 2.157138 36 H 8.139987 5.744870 5.875827 4.952021 5.670148 37 H 8.550124 6.506111 6.800010 6.305651 7.054988 38 H 9.969798 8.271387 8.528657 8.267820 8.875589 39 H 8.405732 7.188512 6.900709 7.063145 7.226800 40 H 6.671155 5.060543 4.591617 4.600841 4.799848 41 H 3.844674 3.805479 2.729153 3.872181 3.824321 42 H 5.420783 6.093712 5.424317 6.172641 6.095876 43 H 4.996556 5.041332 4.682394 5.083101 5.380439 44 H 2.757942 1.090432 2.183224 2.830258 4.241230 45 H 3.311345 1.089479 2.177590 2.737602 4.172748 46 H 5.962475 4.191669 2.756453 2.160439 1.090833 47 H 6.804332 4.716031 3.506009 2.174098 1.092170 48 H 5.817917 4.242287 2.819584 2.172519 1.091459 16 17 18 19 20 16 C 0.000000 17 C 2.432055 0.000000 18 C 2.227661 1.363757 0.000000 19 C 7.734109 6.611582 5.701311 0.000000 20 C 3.594642 2.534784 1.472604 4.228821 0.000000 21 C 4.717730 3.031803 2.501228 3.717828 1.398048 22 C 5.971083 4.407044 3.771490 2.452537 2.418312 23 C 6.316148 5.201745 4.266629 1.434701 2.794123 24 C 5.532197 4.934245 3.760122 2.454302 2.417459 25 C 4.150563 3.753915 2.484038 3.720363 1.397436 26 C 3.861507 6.241945 5.752457 10.273531 6.754724 27 C 4.881558 7.248000 6.571775 10.538272 7.387061 28 C 6.132534 8.535209 7.922117 11.879366 8.767357 29 C 6.571680 8.977613 8.550193 12.907203 9.545050 30 C 5.856520 8.192200 7.943466 12.700763 9.071400 31 C 4.511832 6.829975 6.585444 11.448705 7.735000 32 H 6.708086 7.881955 6.939969 8.594849 6.966592 33 H 5.715808 7.639319 7.176170 11.124391 7.994203 34 H 2.505452 4.244947 3.222223 7.078895 3.802036 35 H 2.120447 4.264706 4.329248 9.791304 5.697304 36 H 3.491115 1.079145 2.201919 6.600691 2.930539 37 H 4.823388 2.746439 2.724054 4.583365 2.156591 38 H 6.860634 5.074130 4.646144 2.668878 3.401924 39 H 6.173119 5.871903 4.629473 2.672233 3.400677 40 H 3.766297 4.017927 2.680096 4.594725 2.145614 41 H 4.912456 7.163861 6.314059 9.796171 6.943927 42 H 7.637103 10.045008 9.628171 13.928043 10.617511 43 H 6.489914 8.735802 8.628736 13.577546 9.831249 44 H 3.389405 5.145357 4.979171 9.790087 6.073226 45 H 2.551305 3.919903 3.492045 8.027792 4.407971 46 H 2.762051 4.797083 4.202368 8.596282 5.104714 47 H 2.690902 4.480996 4.406191 9.457210 5.600387 48 H 3.434365 5.704244 5.411011 10.255297 6.538598 21 22 23 24 25 21 C 0.000000 22 C 1.383495 0.000000 23 C 2.406343 1.397487 0.000000 24 C 2.780718 2.417885 1.396650 0.000000 25 C 2.407939 2.782532 2.407436 1.384412 0.000000 26 C 8.019086 9.055578 9.010390 7.906835 6.701488 27 C 8.710213 9.615405 9.373230 8.157621 7.076442 28 C 10.091060 10.998634 10.736971 9.503211 8.444426 29 C 10.829243 11.835848 11.702434 10.526059 9.386946 30 C 10.289099 11.393956 11.422190 10.340628 9.114598 31 C 8.930440 10.057529 10.142603 9.109573 7.852831 32 H 7.746007 8.148684 7.824929 7.043426 6.582099 33 H 9.019411 9.951654 9.970288 9.050558 8.020561 34 H 5.125168 6.000921 5.830205 4.707329 3.532835 35 H 6.794348 8.060546 8.386878 7.530358 6.158668 36 H 2.929872 4.248308 5.263183 5.269788 4.273210 37 H 1.084304 2.132880 3.384539 3.864751 3.394570 38 H 2.146713 1.083869 2.151705 3.398592 3.866359 39 H 3.864578 3.398812 2.151048 1.083876 2.146591 40 H 3.387764 3.865451 3.390621 2.142946 1.082941 41 H 8.286726 9.077458 8.702439 7.433022 6.453096 42 H 11.907537 12.903547 12.742848 11.547252 10.429535 43 H 10.999625 12.156707 12.270404 11.237495 9.979246 44 H 7.031342 8.173525 8.474314 7.698275 6.476561 45 H 5.348545 6.434594 6.719274 5.996479 4.816700 46 H 6.457908 7.445056 7.324701 6.168856 4.938816 47 H 6.796400 7.952965 8.107246 7.141538 5.828842 48 H 7.839992 8.942257 8.943024 7.832096 6.550493 26 27 28 29 30 26 C 0.000000 27 C 1.391497 0.000000 28 C 2.401586 1.384189 0.000000 29 C 2.819025 2.426246 1.383717 0.000000 30 C 2.439833 2.785394 2.380330 1.389169 0.000000 31 C 1.392012 2.375706 2.716006 2.388271 1.381743 32 H 5.611727 5.566042 6.395022 7.184723 7.220778 33 H 3.042324 3.465267 3.850999 3.895344 3.513067 34 H 3.200744 3.615490 4.999287 5.878925 5.636022 35 H 2.748371 4.026704 4.977697 5.028580 4.074100 36 H 7.296428 8.323196 9.604978 10.016789 9.187242 37 H 8.319454 9.149491 10.513663 11.136352 10.472436 38 H 10.032590 10.637147 12.020711 12.826861 12.338690 39 H 8.129948 8.197077 9.492877 10.610340 10.566197 40 H 5.883219 6.143063 7.492130 8.486440 8.306527 41 H 2.144345 1.081190 2.145014 3.400267 3.866442 42 H 3.901642 3.398307 2.140420 1.082986 2.165451 43 H 3.404194 3.867985 3.379515 2.166301 1.083308 44 H 2.716084 3.950407 4.873366 4.922832 3.996082 45 H 3.453948 4.477386 5.691482 6.105022 5.400468 46 H 3.319421 3.663628 4.763562 5.475375 5.252046 47 H 4.012873 4.735719 5.661581 5.993315 5.440115 48 H 2.672690 3.195854 3.950272 4.277078 3.896794 31 32 33 34 35 31 C 0.000000 32 H 6.484785 0.000000 33 H 3.058361 4.158287 0.000000 34 H 4.434175 4.813808 4.816428 0.000000 35 H 2.805542 7.113546 4.800087 3.531164 0.000000 36 H 7.828575 8.691878 8.580074 5.281386 5.211923 37 H 9.094411 8.245340 9.228978 5.662795 6.806337 38 H 10.988582 8.915030 10.803003 7.026035 8.930475 39 H 9.409071 7.054453 9.294511 4.979654 8.067691 40 H 7.100588 6.208593 7.414048 2.736600 5.613729 41 H 3.363450 5.186540 4.003264 3.177912 4.516064 42 H 3.384164 7.962574 4.657832 6.930678 6.036817 43 H 2.129988 8.022610 4.067285 6.552446 4.538963 44 H 2.769761 5.161936 2.731496 3.613534 2.597193 45 H 4.082218 4.579008 3.809144 2.518775 3.043693 46 H 4.256713 7.272987 6.134101 2.689167 3.057143 47 H 4.447960 8.510342 6.798218 3.945768 2.526033 48 H 3.098638 7.811078 5.669773 3.788994 2.475676 36 37 38 39 40 36 H 0.000000 37 H 2.316899 0.000000 38 H 4.714179 2.460186 0.000000 39 H 6.282260 4.948560 4.291525 0.000000 40 H 4.739612 4.288336 4.949287 2.474890 0.000000 41 H 8.239417 8.837928 10.121772 7.368069 5.472697 42 H 11.080121 12.219233 13.898987 11.591452 9.509928 43 H 9.681061 11.097469 13.068429 11.517520 9.215556 44 H 6.043391 7.052384 8.982595 8.206356 6.032846 45 H 4.830733 5.464755 7.258318 6.561707 4.500913 46 H 5.806264 6.889970 8.470978 6.395592 4.056680 47 H 5.370793 6.979307 8.884091 7.560336 5.167068 48 H 6.700309 8.116092 9.932278 8.098413 5.710624 41 42 43 44 45 41 H 0.000000 42 H 4.279983 0.000000 43 H 4.949114 2.532314 0.000000 44 H 4.441318 5.919310 4.469409 0.000000 45 H 4.560454 7.160392 6.041347 1.774018 0.000000 46 H 3.499677 6.436709 6.087373 4.752969 4.375563 47 H 4.900869 6.914184 6.022130 4.939972 4.826324 48 H 3.547813 5.178691 4.598407 4.434881 4.736990 46 47 48 46 H 0.000000 47 H 1.776622 0.000000 48 H 1.771025 1.771494 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338034 0.0735450 0.0655864 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1609552239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.1198486826 Hartrees. 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-44707.chk" B after Tr= 0.000555 0.000122 -0.000158 Rot= 1.000000 -0.000006 0.000005 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827036 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000619 0.000001233 0.000006308 2 9 -0.000002722 0.000002511 0.000004998 3 9 0.000005092 -0.000005083 -0.000003595 4 8 -0.000003670 0.000001954 -0.000015281 5 7 0.000007844 0.000015854 -0.000026879 6 7 0.000016664 -0.000001899 0.000034583 7 7 -0.000004820 0.000024574 -0.000020015 8 7 -0.000023106 0.000004533 -0.000004443 9 7 0.000001468 -0.000007010 0.000002011 10 6 -0.000026041 -0.000032223 0.000005712 11 6 -0.000003941 0.000000019 -0.000004576 12 6 -0.000018636 0.000005129 0.000002010 13 6 0.000007347 -0.000017790 -0.000001544 14 6 -0.000000358 0.000003039 0.000004718 15 6 0.000010295 -0.000004130 0.000008306 16 6 0.000013164 -0.000008507 -0.000006860 17 6 0.000005550 -0.000004659 -0.000000709 18 6 -0.000016164 0.000006149 0.000003380 19 6 0.000003011 0.000008464 0.000000721 20 6 0.000007520 -0.000004105 -0.000003769 21 6 0.000007158 -0.000005772 0.000006354 22 6 -0.000006911 0.000002793 -0.000001067 23 6 -0.000008822 -0.000001515 0.000004058 24 6 -0.000000973 -0.000000238 -0.000005464 25 6 -0.000001084 0.000006843 -0.000001287 26 6 0.000000035 0.000003551 0.000021920 27 6 0.000003061 -0.000009480 0.000003369 28 6 0.000002191 0.000011385 -0.000014253 29 6 -0.000001565 0.000004302 0.000001639 30 6 -0.000001765 -0.000003484 -0.000001463 31 6 -0.000005530 0.000006252 -0.000006253 32 1 0.000008289 0.000002232 0.000001994 33 1 0.000001056 0.000000629 0.000006508 34 1 0.000000406 0.000004475 0.000001384 35 1 -0.000005326 -0.000001689 0.000000668 36 1 0.000004894 0.000000658 -0.000008172 37 1 0.000003424 -0.000001963 0.000002135 38 1 0.000001200 -0.000000187 -0.000001039 39 1 0.000003384 -0.000000381 0.000001050 40 1 -0.000001526 -0.000002354 0.000004802 41 1 0.000007470 -0.000003065 0.000002197 42 1 0.000002969 -0.000001100 0.000002002 43 1 0.000001303 -0.000002656 0.000003093 44 1 0.000014385 -0.000005359 0.000001545 45 1 -0.000001113 0.000000893 -0.000004622 46 1 -0.000003485 0.000004493 -0.000000367 47 1 -0.000003879 -0.000000884 0.000001534 48 1 0.000001639 0.000003570 -0.000007339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034583 RMS 0.000008505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027525 RMS 0.000005070 Search for a local minimum. Step number 203 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 DE= 2.05D-08 DEPred=-6.33D-10 R=-3.24D+01 Trust test=-3.24D+01 RLast= 2.17D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00048 0.00160 0.00255 0.00358 Eigenvalues --- 0.00456 0.00503 0.00678 0.00917 0.01214 Eigenvalues --- 0.01375 0.01405 0.01428 0.01637 0.01690 Eigenvalues --- 0.01757 0.01884 0.01959 0.02065 0.02082 Eigenvalues --- 0.02139 0.02167 0.02183 0.02205 0.02268 Eigenvalues --- 0.02315 0.02356 0.02487 0.02518 0.02596 Eigenvalues --- 0.02875 0.03072 0.03317 0.03545 0.03976 Eigenvalues --- 0.04385 0.04600 0.04814 0.04854 0.05116 Eigenvalues --- 0.05280 0.05470 0.05563 0.06217 0.06590 Eigenvalues --- 0.06820 0.07607 0.08451 0.08536 0.11122 Eigenvalues --- 0.11476 0.12082 0.13110 0.13688 0.13807 Eigenvalues --- 0.14409 0.14537 0.15067 0.15242 0.15277 Eigenvalues --- 0.15486 0.15716 0.15751 0.15885 0.16527 Eigenvalues --- 0.16869 0.17416 0.17851 0.18277 0.19625 Eigenvalues --- 0.20072 0.20585 0.21171 0.21304 0.21948 Eigenvalues --- 0.22068 0.22321 0.22578 0.22919 0.23074 Eigenvalues --- 0.23449 0.24495 0.24738 0.24921 0.25407 Eigenvalues --- 0.26395 0.27427 0.27762 0.28706 0.29317 Eigenvalues --- 0.30528 0.31438 0.31956 0.32786 0.33052 Eigenvalues --- 0.33708 0.34161 0.34234 0.34689 0.34951 Eigenvalues --- 0.35158 0.35231 0.35515 0.35579 0.35697 Eigenvalues --- 0.35810 0.35849 0.36223 0.36456 0.36741 Eigenvalues --- 0.37123 0.38022 0.38572 0.39004 0.39713 Eigenvalues --- 0.40160 0.40518 0.41984 0.42782 0.43400 Eigenvalues --- 0.44847 0.45181 0.46067 0.46881 0.47262 Eigenvalues --- 0.47799 0.48504 0.49020 0.50860 0.51552 Eigenvalues --- 0.51710 0.52582 0.53006 0.54923 0.59292 Eigenvalues --- 0.61184 0.63470 1.28155 Eigenvalue 1 is 3.66D-10 Eigenvector: D36 D59 D57 D56 D33 1 0.21300 -0.19888 -0.19473 -0.19292 0.18975 D30 D54 D58 D37 D62 1 0.18942 -0.18877 -0.18876 0.18582 -0.18566 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-4.07196935D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09890 0.90110 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00053656 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28307 0.00000 0.00004 0.00001 0.00005 3.28312 R2 3.25237 -0.00000 -0.00001 -0.00000 -0.00001 3.25236 R3 2.56798 0.00001 0.00001 -0.00000 0.00001 2.56799 R4 2.53435 0.00001 0.00001 0.00000 0.00001 2.53437 R5 2.65097 -0.00001 -0.00002 -0.00001 -0.00003 2.65094 R6 1.84006 -0.00000 -0.00001 -0.00000 -0.00001 1.84004 R7 2.55408 0.00002 0.00006 0.00002 0.00008 2.55416 R8 2.54572 -0.00000 -0.00001 -0.00000 -0.00002 2.54570 R9 2.72664 0.00000 0.00002 0.00001 0.00002 2.72666 R10 2.48939 -0.00001 -0.00003 -0.00001 -0.00004 2.48935 R11 2.56820 0.00003 0.00006 0.00002 0.00008 2.56827 R12 2.48547 -0.00001 -0.00001 0.00001 -0.00000 2.48547 R13 2.45424 -0.00001 -0.00003 -0.00000 -0.00003 2.45421 R14 2.60920 0.00000 0.00001 0.00000 0.00002 2.60921 R15 2.18567 0.00001 0.00000 -0.00001 -0.00000 2.18566 R16 2.04178 0.00001 0.00002 0.00000 0.00002 2.04181 R17 2.04207 -0.00001 -0.00001 0.00000 -0.00001 2.04206 R18 2.93057 0.00000 0.00001 -0.00000 0.00001 2.93058 R19 2.06062 -0.00001 -0.00004 0.00001 -0.00003 2.06059 R20 2.05882 -0.00000 -0.00001 0.00001 -0.00000 2.05881 R21 2.95057 0.00001 0.00000 0.00001 0.00001 2.95058 R22 2.87831 -0.00001 -0.00002 0.00000 -0.00002 2.87829 R23 2.89797 -0.00000 -0.00000 -0.00002 -0.00002 2.89795 R24 2.84360 0.00000 -0.00001 -0.00001 -0.00001 2.84358 R25 2.06385 0.00000 0.00001 0.00000 0.00001 2.06385 R26 2.06138 -0.00001 -0.00002 -0.00000 -0.00002 2.06136 R27 2.06390 0.00000 0.00001 -0.00000 0.00001 2.06391 R28 2.06256 0.00001 0.00002 0.00000 0.00002 2.06258 R29 2.57713 -0.00001 -0.00002 -0.00000 -0.00003 2.57710 R30 2.03929 -0.00001 -0.00002 -0.00000 -0.00003 2.03926 R31 2.78282 0.00001 0.00003 0.00002 0.00005 2.78287 R32 2.71119 0.00000 0.00001 -0.00002 -0.00001 2.71118 R33 2.64193 0.00001 0.00002 0.00001 0.00003 2.64195 R34 2.64077 -0.00000 -0.00001 0.00001 0.00000 2.64077 R35 2.61443 -0.00001 -0.00002 -0.00001 -0.00002 2.61440 R36 2.04904 -0.00000 -0.00001 -0.00000 -0.00001 2.04903 R37 2.64087 -0.00000 -0.00000 -0.00002 -0.00002 2.64085 R38 2.04822 -0.00000 -0.00000 -0.00001 -0.00001 2.04821 R39 2.63929 0.00000 0.00001 -0.00000 0.00000 2.63929 R40 2.61616 0.00000 0.00001 0.00001 0.00001 2.61617 R41 2.04823 0.00000 0.00001 -0.00000 0.00000 2.04823 R42 2.04646 -0.00001 -0.00001 0.00000 -0.00001 2.04645 R43 2.62955 0.00002 0.00003 -0.00000 0.00002 2.62957 R44 2.63052 0.00001 0.00002 0.00001 0.00003 2.63055 R45 2.61574 0.00001 0.00003 0.00000 0.00003 2.61577 R46 2.04315 0.00001 0.00002 -0.00000 0.00001 2.04317 R47 2.61485 0.00000 -0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 0.00000 0.00000 0.00000 0.00001 2.62516 R49 2.04655 -0.00000 -0.00000 0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 -0.00001 -0.00001 -0.00001 2.61110 R51 2.04716 -0.00000 -0.00001 0.00000 -0.00001 2.04715 A1 1.55984 0.00000 -0.00000 0.00000 0.00000 1.55984 A2 1.87132 -0.00000 -0.00002 0.00001 -0.00001 1.87131 A3 1.91137 0.00001 0.00002 -0.00000 0.00002 1.91139 A4 2.10246 -0.00000 0.00002 0.00001 0.00003 2.10249 A5 2.26619 -0.00001 -0.00003 -0.00000 -0.00003 2.26616 A6 1.78741 -0.00002 -0.00004 -0.00001 -0.00005 1.78736 A7 1.78770 -0.00001 -0.00003 -0.00001 -0.00004 1.78766 A8 1.96257 0.00001 0.00003 0.00001 0.00004 1.96260 A9 2.00991 0.00001 0.00004 0.00001 0.00005 2.00996 A10 2.12363 -0.00000 0.00002 0.00001 0.00002 2.12366 A11 2.14963 -0.00001 -0.00006 -0.00002 -0.00008 2.14955 A12 1.92834 -0.00000 0.00001 0.00001 0.00002 1.92836 A13 2.14304 0.00000 -0.00002 -0.00000 -0.00002 2.14303 A14 2.21180 0.00000 0.00000 -0.00001 -0.00000 2.21180 A15 1.95289 0.00000 0.00002 0.00001 0.00003 1.95292 A16 1.91102 -0.00001 -0.00008 0.00000 -0.00008 1.91094 A17 1.85391 0.00000 0.00006 -0.00000 0.00006 1.85398 A18 1.92482 0.00000 -0.00002 -0.00001 -0.00003 1.92478 A19 1.91805 -0.00000 0.00000 -0.00000 0.00000 1.91805 A20 1.90133 0.00000 0.00002 0.00001 0.00002 1.90136 A21 1.91801 0.00001 0.00005 0.00002 0.00007 1.91808 A22 1.92541 0.00000 0.00001 0.00000 0.00001 1.92542 A23 1.86604 -0.00001 -0.00002 0.00000 -0.00002 1.86602 A24 1.91941 -0.00000 -0.00001 -0.00001 -0.00002 1.91939 A25 1.90644 -0.00001 -0.00006 -0.00003 -0.00009 1.90635 A26 1.92779 0.00001 0.00003 0.00002 0.00005 1.92784 A27 1.93842 -0.00001 -0.00004 -0.00001 -0.00005 1.93838 A28 1.92824 0.00001 0.00004 -0.00001 0.00003 1.92827 A29 1.88519 0.00000 0.00004 0.00001 0.00005 1.88524 A30 1.91054 -0.00000 -0.00003 -0.00000 -0.00003 1.91051 A31 1.90815 0.00000 -0.00000 0.00001 0.00001 1.90816 A32 1.89249 -0.00000 -0.00001 -0.00000 -0.00001 1.89248 A33 1.91400 -0.00000 -0.00001 -0.00000 -0.00001 1.91398 A34 1.93146 -0.00000 -0.00001 0.00000 -0.00001 1.93145 A35 1.93001 -0.00000 -0.00001 -0.00000 -0.00001 1.93000 A36 1.90147 0.00000 0.00002 0.00000 0.00002 1.90149 A37 1.89358 0.00000 0.00000 0.00000 0.00000 1.89358 A38 1.89261 0.00000 0.00001 0.00000 0.00002 1.89263 A39 1.98379 -0.00001 -0.00002 -0.00001 -0.00003 1.98376 A40 2.13781 0.00000 -0.00001 0.00001 0.00001 2.13781 A41 2.16145 0.00001 0.00003 -0.00001 0.00003 2.16147 A42 1.92860 0.00000 0.00002 -0.00000 0.00002 1.92861 A43 2.11516 0.00000 -0.00002 0.00001 -0.00001 2.11515 A44 2.23918 -0.00000 0.00000 -0.00001 -0.00001 2.23917 A45 1.98990 -0.00000 -0.00002 -0.00000 -0.00002 1.98988 A46 2.08303 0.00000 -0.00001 -0.00001 -0.00001 2.08302 A47 2.21020 0.00000 0.00003 0.00001 0.00003 2.21023 A48 2.11535 0.00000 0.00002 0.00001 0.00003 2.11538 A49 2.09192 0.00000 0.00001 -0.00001 -0.00000 2.09192 A50 2.07591 -0.00000 -0.00003 -0.00000 -0.00003 2.07588 A51 2.10801 0.00001 0.00002 -0.00000 0.00002 2.10804 A52 2.09620 0.00000 0.00002 -0.00001 0.00002 2.09621 A53 2.07879 -0.00001 -0.00005 0.00001 -0.00004 2.07875 A54 2.09142 -0.00000 -0.00000 0.00000 -0.00000 2.09142 A55 2.10212 0.00000 0.00001 -0.00001 0.00000 2.10212 A56 2.08960 -0.00000 -0.00000 0.00000 -0.00000 2.08960 A57 2.09400 0.00000 0.00002 0.00000 0.00002 2.09402 A58 2.09752 -0.00000 -0.00001 -0.00000 -0.00002 2.09750 A59 2.09167 -0.00000 -0.00001 0.00000 -0.00000 2.09166 A60 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A61 2.08975 -0.00000 -0.00001 0.00000 -0.00001 2.08974 A62 2.10054 0.00000 0.00001 -0.00001 0.00000 2.10054 A63 2.10639 0.00000 0.00001 -0.00001 0.00000 2.10639 A64 2.08099 -0.00000 0.00000 -0.00001 -0.00000 2.08099 A65 2.09579 -0.00000 -0.00001 0.00001 -0.00000 2.09579 A66 2.10508 0.00000 0.00001 -0.00000 0.00000 2.10508 A67 2.13234 -0.00000 -0.00000 0.00000 -0.00000 2.13234 A68 2.04530 0.00000 -0.00000 0.00000 -0.00000 2.04530 A69 2.09118 -0.00000 -0.00000 -0.00000 -0.00000 2.09118 A70 2.08999 0.00000 0.00002 0.00000 0.00002 2.09001 A71 2.10196 -0.00000 -0.00002 -0.00000 -0.00002 2.10194 A72 2.07175 -0.00000 -0.00001 -0.00000 -0.00001 2.07174 A73 2.07409 0.00000 0.00002 0.00000 0.00002 2.07411 A74 2.13735 -0.00000 -0.00001 -0.00000 -0.00001 2.13734 A75 2.06440 0.00000 0.00001 0.00000 0.00001 2.06441 A76 2.09259 -0.00000 -0.00002 -0.00000 -0.00003 2.09257 A77 2.12619 0.00000 0.00002 0.00000 0.00002 2.12621 A78 2.07804 0.00000 0.00001 0.00000 0.00001 2.07805 A79 2.12717 0.00000 0.00001 -0.00000 0.00001 2.12718 A80 2.07797 -0.00000 -0.00002 0.00000 -0.00002 2.07795 A81 2.07980 -0.00000 -0.00000 0.00000 -0.00000 2.07980 A82 2.05326 0.00000 0.00000 0.00000 0.00001 2.05327 A83 2.15009 -0.00000 -0.00000 -0.00000 -0.00001 2.15009 A84 3.13948 0.00000 0.00002 0.00007 0.00009 3.13957 A85 3.14437 0.00001 0.00015 0.00004 0.00018 3.14456 D1 -0.00083 -0.00000 -0.00004 -0.00002 -0.00006 -0.00089 D2 3.12343 -0.00000 -0.00009 -0.00000 -0.00009 3.12334 D3 0.00782 0.00000 0.00003 0.00002 0.00006 0.00787 D4 -3.11158 0.00000 0.00000 0.00003 0.00003 -3.11155 D5 1.15857 0.00000 -0.00027 0.00009 -0.00017 1.15840 D6 -0.96068 -0.00000 -0.00030 0.00009 -0.00020 -0.96089 D7 -3.05752 -0.00001 -0.00032 0.00007 -0.00025 -3.05777 D8 0.00907 -0.00000 -0.00009 -0.00001 -0.00009 0.00897 D9 3.07329 -0.00000 0.00006 0.00006 0.00012 3.07341 D10 -0.01118 0.00000 0.00006 0.00001 0.00007 -0.01111 D11 3.13142 0.00000 0.00012 0.00001 0.00012 3.13154 D12 -3.06589 -0.00000 -0.00011 -0.00007 -0.00018 -3.06607 D13 0.07670 0.00000 -0.00005 -0.00008 -0.00012 0.07658 D14 -1.59087 -0.00000 0.00033 -0.00011 0.00022 -1.59065 D15 2.55277 -0.00000 0.00040 -0.00011 0.00029 2.55307 D16 0.50224 -0.00000 0.00038 -0.00011 0.00027 0.50251 D17 1.45570 0.00000 0.00051 -0.00002 0.00049 1.45618 D18 -0.68385 0.00000 0.00058 -0.00001 0.00056 -0.68328 D19 -2.73438 0.00000 0.00056 -0.00002 0.00054 -2.73384 D20 -0.00439 0.00001 0.00009 0.00001 0.00010 -0.00430 D21 3.13069 0.00000 0.00003 -0.00000 0.00003 3.13073 D22 -0.00201 -0.00000 -0.00006 0.00000 -0.00006 -0.00207 D23 -3.13699 0.00000 -0.00000 0.00001 0.00000 -3.13698 D24 0.00781 0.00000 0.00000 -0.00001 -0.00001 0.00780 D25 -3.13484 -0.00000 -0.00006 -0.00000 -0.00007 -3.13490 D26 -0.00640 0.00000 0.00004 0.00001 0.00005 -0.00635 D27 -3.13039 0.00000 0.00009 -0.00001 0.00008 -3.13031 D28 0.01279 0.00000 -0.00001 0.00001 -0.00000 0.01278 D29 -3.13983 -0.00000 -0.00005 -0.00002 -0.00006 -3.13990 D30 0.88792 0.00000 0.00034 -0.00003 0.00031 0.88823 D31 3.01076 0.00001 0.00038 -0.00002 0.00036 3.01112 D32 -1.15409 0.00001 0.00037 -0.00002 0.00035 -1.15374 D33 3.01959 -0.00001 0.00023 -0.00003 0.00020 3.01979 D34 -1.14076 0.00000 0.00027 -0.00002 0.00025 -1.14050 D35 0.97758 0.00000 0.00027 -0.00002 0.00024 0.97783 D36 -1.16720 -0.00000 0.00024 -0.00003 0.00022 -1.16698 D37 0.95564 0.00000 0.00028 -0.00002 0.00026 0.95591 D38 3.07398 0.00000 0.00028 -0.00002 0.00026 3.07424 D39 -1.01754 0.00000 0.00010 0.00002 0.00012 -1.01742 D40 1.10602 0.00000 0.00006 0.00001 0.00007 1.10609 D41 -3.10987 0.00001 0.00010 0.00001 0.00011 -3.10976 D42 -3.13596 -0.00000 0.00003 0.00000 0.00004 -3.13592 D43 -1.01240 -0.00001 -0.00000 -0.00001 -0.00001 -1.01241 D44 1.05489 -0.00000 0.00003 -0.00001 0.00002 1.05492 D45 1.04171 0.00000 0.00009 0.00004 0.00013 1.04184 D46 -3.11791 -0.00000 0.00005 0.00002 0.00008 -3.11784 D47 -1.05062 0.00000 0.00009 0.00002 0.00011 -1.05051 D48 -0.03151 0.00000 0.00004 -0.00003 0.00001 -0.03150 D49 -3.13957 0.00000 0.00002 -0.00000 0.00001 -3.13955 D50 2.04312 0.00000 0.00006 -0.00002 0.00003 2.04315 D51 -1.06494 0.00000 0.00003 0.00001 0.00004 -1.06490 D52 -2.12682 0.00000 0.00003 -0.00004 -0.00001 -2.12683 D53 1.04831 0.00000 0.00001 -0.00001 -0.00001 1.04830 D54 0.99080 0.00000 0.00009 0.00003 0.00012 0.99092 D55 3.08898 0.00000 0.00011 0.00003 0.00013 3.08911 D56 -1.09668 0.00000 0.00011 0.00003 0.00014 -1.09654 D57 -1.14307 -0.00000 0.00009 0.00005 0.00014 -1.14293 D58 0.95511 -0.00000 0.00010 0.00005 0.00015 0.95526 D59 3.05263 -0.00000 0.00010 0.00005 0.00016 3.05279 D60 3.06941 0.00000 0.00012 0.00005 0.00016 3.06957 D61 -1.11560 0.00000 0.00013 0.00005 0.00018 -1.11543 D62 0.98193 0.00000 0.00013 0.00005 0.00018 0.98211 D63 2.39202 0.00000 0.00017 -0.00012 0.00005 2.39207 D64 -0.76868 0.00000 0.00012 -0.00010 0.00002 -0.76867 D65 -1.75121 -0.00000 0.00013 -0.00014 -0.00001 -1.75123 D66 1.37127 -0.00000 0.00008 -0.00013 -0.00005 1.37122 D67 0.32919 -0.00000 0.00010 -0.00013 -0.00003 0.32916 D68 -2.83151 -0.00000 0.00005 -0.00011 -0.00006 -2.83157 D69 -0.01313 -0.00000 -0.00002 -0.00002 -0.00004 -0.01318 D70 3.14044 -0.00000 0.00002 0.00000 0.00002 3.14046 D71 3.10426 -0.00000 0.00002 -0.00003 -0.00001 3.10425 D72 -0.02535 0.00000 0.00006 -0.00000 0.00006 -0.02530 D73 2.85311 0.00000 0.00052 0.00006 0.00058 2.85369 D74 -0.28943 0.00000 0.00050 0.00007 0.00058 -0.28886 D75 -0.30104 0.00000 0.00048 0.00004 0.00051 -0.30052 D76 2.83961 0.00000 0.00046 0.00005 0.00051 2.84012 D77 3.12813 -0.00000 -0.00002 -0.00001 -0.00004 3.12810 D78 -0.03433 -0.00000 0.00000 -0.00000 0.00000 -0.03433 D79 -0.01252 -0.00000 -0.00001 -0.00002 -0.00003 -0.01255 D80 3.10820 -0.00000 0.00002 -0.00001 0.00001 3.10821 D81 -3.13132 0.00000 0.00003 -0.00001 0.00002 -3.13130 D82 0.00519 -0.00000 -0.00004 0.00001 -0.00003 0.00516 D83 0.00935 0.00000 0.00001 0.00000 0.00001 0.00936 D84 -3.13733 -0.00000 -0.00005 0.00002 -0.00003 -3.13736 D85 0.00667 0.00000 -0.00001 0.00003 0.00002 0.00669 D86 3.13844 0.00000 0.00001 0.00001 0.00002 3.13846 D87 -3.11426 -0.00000 -0.00003 0.00002 -0.00002 -3.11427 D88 0.01752 -0.00000 -0.00002 0.00000 -0.00002 0.01750 D89 3.14106 0.00000 0.00005 -0.00000 0.00004 3.14111 D90 0.00248 0.00000 0.00002 -0.00001 0.00001 0.00249 D91 0.00922 0.00000 0.00003 0.00001 0.00004 0.00926 D92 -3.12936 0.00000 0.00000 0.00000 0.00001 -3.12935 D93 3.13900 -0.00000 -0.00004 -0.00002 -0.00006 3.13894 D94 -0.00101 -0.00000 -0.00005 -0.00001 -0.00006 -0.00106 D95 -0.00561 -0.00000 -0.00001 -0.00001 -0.00003 -0.00564 D96 3.13757 -0.00000 -0.00002 -0.00000 -0.00002 3.13755 D97 -0.00038 -0.00000 -0.00000 0.00002 0.00002 -0.00037 D98 -3.13685 0.00000 0.00006 0.00000 0.00006 -3.13678 D99 3.13962 -0.00000 -0.00000 0.00001 0.00001 3.13963 D100 0.00315 0.00000 0.00007 -0.00001 0.00006 0.00321 D101 -3.11106 0.00000 0.00002 0.00002 0.00004 -3.11102 D102 0.01927 -0.00000 -0.00002 0.00003 0.00000 0.01927 D103 -0.00138 0.00000 0.00005 -0.00001 0.00004 -0.00134 D104 3.12895 0.00000 0.00000 -0.00000 0.00000 3.12895 D105 -0.02427 0.00000 0.00002 -0.00001 0.00001 -0.02426 D106 3.10848 0.00000 0.00000 -0.00003 -0.00003 3.10845 D107 -3.13341 0.00000 -0.00000 0.00002 0.00001 -3.13340 D108 -0.00067 -0.00000 -0.00003 0.00000 -0.00002 -0.00069 D109 -3.14082 0.00000 0.00003 0.00002 0.00005 -3.14077 D110 0.00249 -0.00000 -0.00002 0.00001 -0.00002 0.00247 D111 0.01211 0.00000 0.00008 0.00002 0.00009 0.01221 D112 -3.12776 0.00000 0.00002 0.00000 0.00002 -3.12774 D113 -3.14133 -0.00000 -0.00008 -0.00002 -0.00010 -3.14143 D114 -0.00171 -0.00000 -0.00006 -0.00003 -0.00009 -0.00179 D115 -0.00145 -0.00000 -0.00003 -0.00000 -0.00003 -0.00148 D116 3.13817 0.00000 -0.00000 -0.00001 -0.00002 3.13815 D117 -0.00060 0.00000 0.00005 -0.00000 0.00005 -0.00056 D118 3.14120 0.00000 0.00002 -0.00000 0.00002 3.14122 D119 -3.14018 0.00000 0.00003 0.00001 0.00004 -3.14015 D120 0.00162 -0.00000 -0.00000 0.00001 0.00001 0.00163 D121 3.13455 -0.00000 -0.00005 -0.00001 -0.00006 3.13450 D122 0.00168 -0.00000 -0.00002 0.00000 -0.00002 0.00166 D123 -0.00725 -0.00000 -0.00002 -0.00001 -0.00003 -0.00727 D124 -3.14012 -0.00000 0.00000 0.00000 0.00001 -3.14011 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002915 0.000006 NO RMS Displacement 0.000537 0.000004 NO Predicted change in Energy=-2.034772D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003708 7.876696 6.631170 2 9 0 -2.037056 10.798881 2.859864 3 9 0 2.342144 9.516998 -0.057482 4 8 0 1.068406 8.394015 4.422460 5 7 0 1.132507 11.116139 5.112514 6 7 0 2.111529 10.809907 5.992608 7 7 0 2.806425 12.409966 4.556737 8 7 0 -0.505610 7.375493 6.475058 9 7 0 3.789939 4.382441 12.017640 10 6 0 3.087999 11.611809 5.620099 11 6 0 1.571770 12.064769 4.262870 12 6 0 -0.112566 10.386989 5.120374 13 6 0 -0.073911 9.166357 4.164581 14 6 0 -1.363332 8.304980 4.347136 15 6 0 -1.347232 7.085043 3.418043 16 6 0 -1.492545 7.846496 5.774511 17 6 0 -2.215648 7.206631 8.006697 18 6 0 -0.890190 7.013186 7.750700 19 6 0 3.003254 4.831728 11.298612 20 6 0 0.112410 6.461267 8.677425 21 6 0 -0.129247 6.399575 10.053060 22 6 0 0.812382 5.864744 10.914056 23 6 0 2.024259 5.386452 10.408556 24 6 0 2.280119 5.453419 9.037174 25 6 0 1.330282 5.986888 8.182873 26 6 0 0.038760 9.658056 2.727413 27 6 0 1.155027 9.346322 1.957301 28 6 0 1.257179 9.832072 0.665155 29 6 0 0.283231 10.631297 0.093026 30 6 0 -0.835630 10.950669 0.851942 31 6 0 -0.934595 10.461678 2.140463 32 1 0 4.037162 11.627785 6.136110 33 1 0 0.962549 12.462004 3.463635 34 1 0 0.964485 8.014138 5.312967 35 1 0 -2.224939 8.931425 4.106342 36 1 0 -2.763495 6.975623 8.907265 37 1 0 -1.054777 6.790609 10.460730 38 1 0 0.620501 5.822278 11.979954 39 1 0 3.222188 5.085382 8.647498 40 1 0 1.524042 6.036029 7.118548 41 1 0 1.942000 8.734640 2.376237 42 1 0 0.407293 10.991232 -0.920834 43 1 0 -1.632885 11.572049 0.462302 44 1 0 -0.928052 11.056634 4.845485 45 1 0 -0.261760 10.050414 6.145761 46 1 0 -0.449624 6.493791 3.604095 47 1 0 -2.225848 6.459101 3.588554 48 1 0 -1.344556 7.398913 2.372678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867887 0.000000 3 F 8.718187 5.415859 0.000000 4 O 4.661344 4.227172 4.790969 0.000000 5 N 5.468873 3.901438 5.545209 2.808957 0.000000 6 N 5.931032 5.198555 6.190993 3.064312 1.351602 7 N 7.655811 5.379060 5.465879 4.377968 2.187437 8 N 2.552659 5.209083 7.441091 2.779941 4.304925 9 N 9.347594 12.609101 13.201074 9.010340 10.004268 10 C 7.216801 5.877579 6.097496 3.983377 2.080212 11 C 6.639563 4.073638 5.074452 3.708542 1.347126 12 C 4.116160 2.997202 5.795919 2.419446 1.442889 13 C 4.041162 2.867292 4.877099 1.402819 2.481062 14 C 2.844480 2.980843 5.882194 2.434533 3.836356 15 C 3.700650 3.818378 5.621848 2.925332 5.026934 16 C 1.737352 4.184285 7.176877 2.947251 4.244962 17 C 1.721075 6.279016 9.546845 5.004163 5.905141 18 C 2.542825 6.290236 8.813896 4.101215 5.280677 19 C 8.193927 11.498875 12.302426 7.982167 9.014506 20 C 3.987579 7.568297 9.518814 4.770133 5.951220 21 C 4.706776 8.644981 10.865043 6.092275 6.946005 22 C 6.078947 9.865851 11.664209 6.971626 7.831827 23 C 6.763905 10.137624 11.256128 6.767011 7.853190 24 C 6.291260 9.239650 9.961391 5.604547 6.984724 25 C 4.976206 7.926454 9.021585 4.472532 5.981256 26 C 5.260149 2.372349 3.616783 2.351841 3.001833 27 C 6.426501 3.621318 2.344724 2.644125 3.617751 28 C 7.587620 4.074733 1.341129 4.027528 4.630699 29 C 7.819151 3.614859 2.345942 4.936186 5.113864 30 C 6.895603 2.344827 3.602876 4.786485 4.696107 31 C 5.579409 1.358921 4.057142 3.673521 3.678902 32 H 7.993096 6.951043 6.759371 4.712470 3.121947 33 H 6.840286 3.482550 4.793184 4.180799 2.135191 34 H 4.183671 4.773024 5.744411 0.973709 3.113009 35 H 2.844941 2.253087 6.207945 3.351844 4.130108 36 H 2.459724 7.191389 10.625104 6.067024 6.835410 37 H 4.432093 8.648947 11.384422 6.598448 7.217883 38 H 6.779751 10.724049 12.708851 7.995634 8.686129 39 H 7.114688 9.685062 9.807670 5.782454 7.296088 40 H 4.911834 7.314545 8.017596 3.610622 5.475855 41 H 6.580315 4.508644 2.587507 2.250826 3.716722 42 H 8.852571 4.506165 2.581161 5.977742 6.078061 43 H 7.320499 2.551361 4.504916 5.751497 5.429523 44 H 4.196310 2.288890 6.091284 3.354747 2.078640 45 H 3.532555 3.809068 6.748710 2.735464 2.036504 46 H 4.195111 4.648400 5.508258 2.566123 5.113176 47 H 3.445599 4.404579 6.596277 3.910422 5.940454 48 H 4.595195 3.503811 4.897318 3.318768 5.240259 6 7 8 9 10 6 N 0.000000 7 N 2.259379 0.000000 8 N 4.344810 6.324196 0.000000 9 N 8.968299 11.003342 7.624324 0.000000 10 C 1.317309 1.359072 5.620619 9.679101 0.000000 11 C 2.204090 1.315253 5.585570 11.138891 2.084752 12 C 2.426160 3.595919 3.325471 9.942656 3.463167 13 C 3.289238 4.355585 2.954972 9.974253 4.253991 14 C 4.588780 5.855059 2.475416 10.038881 5.689455 15 C 5.697896 6.848670 3.184026 10.375338 6.709093 16 C 4.671051 6.386656 1.298711 8.881496 5.931509 17 C 5.980352 8.012374 2.301883 7.754404 7.295897 18 C 5.149398 7.279533 1.380736 6.857929 6.443041 19 C 8.042852 10.145014 6.484562 1.156604 8.844331 20 C 5.487749 7.721710 2.463368 5.385422 6.688008 21 C 6.399951 8.657513 3.727756 4.825808 7.561031 22 C 7.096694 9.339788 4.870746 3.504421 8.138376 23 C 6.994432 9.175256 5.082217 2.591295 7.925650 24 C 6.163584 8.291252 4.244891 3.508521 7.089065 25 C 5.354355 7.522219 2.866244 4.830072 6.426283 26 C 4.035423 4.310384 4.421682 11.323064 4.634937 27 C 4.397804 4.343972 5.201154 11.523597 4.720688 28 C 5.483414 4.918344 6.549593 12.844931 5.574121 29 C 6.178968 5.427235 7.207833 13.911924 6.275083 30 C 5.927227 5.396260 6.671599 13.755374 6.210257 31 C 4.923329 4.861012 5.338285 12.523457 5.441685 32 H 2.097040 2.149637 6.231665 9.335337 1.080478 33 H 3.231916 2.144168 6.090710 12.101424 3.144949 34 H 3.097410 4.825757 1.979773 8.131731 4.188900 35 H 5.088384 6.133329 3.314789 10.929805 6.140295 36 H 6.852943 8.915335 3.342689 7.703669 8.157185 37 H 6.792964 9.019046 4.065619 5.629787 7.989885 38 H 7.933972 10.162679 5.829622 3.481362 8.947344 39 H 6.407198 8.399804 4.884730 3.489172 7.195652 40 H 4.939918 6.988165 2.515499 5.645329 5.981691 41 H 4.172962 4.360026 4.963709 10.738396 4.484869 42 H 7.122709 6.145927 8.282884 14.917188 7.096133 43 H 6.722037 6.097046 7.418562 14.650027 6.992224 44 H 3.258193 3.982612 4.047810 10.874010 4.127579 45 H 2.496555 4.184046 2.706123 9.111593 3.732983 46 H 5.558180 6.819861 3.003824 9.655020 6.540119 47 H 6.597108 7.853275 3.482944 10.561804 7.675581 48 H 6.056674 6.863775 4.187350 11.335229 6.924000 11 12 13 14 15 11 C 0.000000 12 C 2.527301 0.000000 13 C 3.334475 1.550798 0.000000 14 C 4.770529 2.548936 1.561379 0.000000 15 C 5.833693 3.914738 2.551574 1.533531 0.000000 16 C 5.428528 2.964176 2.519212 1.504760 2.480698 17 C 7.208487 4.782101 4.815539 3.914741 4.671688 18 C 6.613978 4.348087 4.261773 3.671082 4.357289 19 C 10.191550 8.873550 8.896761 8.913673 9.279414 20 C 7.281296 5.302313 5.264788 4.932393 5.493701 21 C 8.277329 6.342802 6.506330 6.140936 6.780619 22 C 9.124431 7.407629 7.565816 7.335729 7.895775 23 C 9.087030 7.585266 7.594552 7.532224 7.944774 24 C 8.185701 6.738426 6.562738 6.588065 6.884367 25 C 7.236392 5.551720 5.312951 5.228956 5.574820 26 C 3.240374 2.506094 1.523127 2.533807 3.003054 27 C 3.588771 3.562977 2.532738 3.624615 3.675384 28 C 4.245875 4.693943 3.802757 4.770332 4.680546 29 C 4.593776 5.048818 4.341792 5.120583 5.127384 30 C 4.321022 4.365784 3.838954 4.415260 4.667941 31 C 3.654639 3.092116 2.552585 3.115216 3.633751 32 H 3.127001 4.448768 5.181358 6.588383 7.550899 33 H 1.080612 2.864672 3.525176 4.844703 5.852254 34 H 4.228370 2.612958 1.929939 2.536957 3.130173 35 H 4.925175 2.758449 2.164603 1.092145 2.157139 36 H 8.140291 5.745032 5.875902 4.952012 5.670038 37 H 8.551549 6.507005 6.800571 6.305915 7.054903 38 H 9.971309 8.272111 8.529075 8.267969 8.875408 39 H 8.405991 7.188061 6.900375 7.062996 7.226717 40 H 6.671048 5.059846 4.591114 4.600630 4.799831 41 H 3.845284 3.805493 2.729185 3.872243 3.824340 42 H 5.420265 6.093566 5.424313 6.172728 6.096107 43 H 4.995689 5.041167 4.682374 5.083142 5.380634 44 H 2.757696 1.090415 2.183193 2.830092 4.241088 45 H 3.311305 1.089478 2.177595 2.737710 4.172783 46 H 5.962870 4.191622 2.756432 2.160412 1.090823 47 H 6.804419 4.716008 3.505977 2.174085 1.092174 48 H 5.817904 4.242196 2.819453 2.172509 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432069 0.000000 18 C 2.227681 1.363744 0.000000 19 C 7.734127 6.611642 5.701346 0.000000 20 C 3.594670 2.534817 1.472630 4.228829 0.000000 21 C 4.717854 3.031833 2.501282 3.717810 1.398061 22 C 5.971176 4.407081 3.771536 2.452535 2.418329 23 C 6.316178 5.201807 4.266670 1.434695 2.794138 24 C 5.532159 4.934325 3.760152 2.454286 2.417466 25 C 4.150506 3.753989 2.484060 3.720358 1.397437 26 C 3.861534 6.242009 5.752539 10.273613 6.754816 27 C 4.881619 7.248097 6.571903 10.538386 7.387196 28 C 6.132618 8.535321 7.922263 11.879504 8.767514 29 C 6.571740 8.977690 8.550299 12.907311 9.545169 30 C 5.856544 8.192240 7.943527 12.700842 9.071478 31 C 4.511850 6.830017 6.585502 11.448786 7.735075 32 H 6.708692 7.883104 6.941197 8.596905 6.968132 33 H 5.715815 7.639325 7.176433 11.125307 7.994697 34 H 2.505618 4.245173 3.222462 7.079001 3.802239 35 H 2.120438 4.264712 4.329266 9.791336 5.697340 36 H 3.491115 1.079131 2.201892 6.600775 2.930566 37 H 4.823608 2.746448 2.724131 4.583326 2.156610 38 H 6.860754 5.074145 4.646185 2.668882 3.401935 39 H 6.173047 5.872000 4.629505 2.672204 3.400687 40 H 3.766168 4.018010 2.680106 4.594708 2.145608 41 H 4.912551 7.164002 6.314234 9.796313 6.944105 42 H 7.637171 10.045090 9.628282 13.928150 10.617632 43 H 6.489915 8.735810 8.628764 13.577604 9.831297 44 H 3.389207 5.145259 4.979075 9.790172 6.073197 45 H 2.551453 3.920186 3.492207 8.027881 4.408095 46 H 2.761919 4.796862 4.202166 8.595953 5.104471 47 H 2.690911 4.480948 4.406183 9.457106 5.600363 48 H 3.434341 5.704204 5.410948 10.255056 6.538484 21 22 23 24 25 21 C 0.000000 22 C 1.383482 0.000000 23 C 2.406323 1.397477 0.000000 24 C 2.780698 2.417876 1.396651 0.000000 25 C 2.407932 2.782535 2.407445 1.384418 0.000000 26 C 8.019416 9.055873 9.010481 7.906691 6.701309 27 C 8.710567 9.615729 9.373358 8.157520 7.076316 28 C 10.091430 10.998977 10.737123 9.503143 8.444339 29 C 10.829584 11.836161 11.702553 10.525958 9.386824 30 C 10.289412 11.394240 11.422274 10.340488 9.114431 31 C 8.930759 10.057816 10.142687 9.109428 7.852651 32 H 7.748266 8.151110 7.826864 7.044584 6.583019 33 H 9.020287 9.952645 9.971088 9.051000 8.020820 34 H 5.125577 6.001268 5.830341 4.707217 3.532691 35 H 6.794530 8.060695 8.386919 7.530284 6.158570 36 H 2.929836 4.248312 5.263262 5.269917 4.273330 37 H 1.084300 2.132841 3.384500 3.864727 3.394570 38 H 2.146699 1.083864 2.151691 3.398579 3.866356 39 H 3.864560 3.398802 2.151046 1.083878 2.146602 40 H 3.387757 3.865447 3.390622 2.142945 1.082934 41 H 8.287110 9.077812 8.702601 7.432955 6.453011 42 H 11.907877 12.903859 12.742967 11.547155 10.429422 43 H 10.999911 12.156965 12.270464 11.237334 9.979057 44 H 7.031723 8.173884 8.474365 7.697963 6.476152 45 H 5.349128 6.435079 6.719363 5.996148 4.816291 46 H 6.457605 7.444722 7.324410 6.168648 4.938646 47 H 6.796257 7.952803 8.107183 7.141611 5.828963 48 H 7.839893 8.942102 8.942832 7.831905 6.550338 26 27 28 29 30 26 C 0.000000 27 C 1.391510 0.000000 28 C 2.401610 1.384207 0.000000 29 C 2.819035 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389173 0.000000 31 C 1.392027 2.375729 2.716028 2.388277 1.381735 32 H 5.611263 5.565448 6.394078 7.183582 7.219766 33 H 3.042620 3.466058 3.851602 3.895378 3.512624 34 H 3.200707 3.615455 4.999271 5.878896 5.635990 35 H 2.748412 4.026746 4.977758 5.028637 4.074144 36 H 7.296482 8.323282 9.605076 10.016851 9.187268 37 H 8.319992 9.150038 10.514225 11.136896 10.472962 38 H 10.033002 10.637583 12.021168 12.827294 12.339099 39 H 8.129635 8.196798 9.492635 10.610073 10.565897 40 H 5.882789 6.142693 7.491825 8.486110 8.306148 41 H 2.144375 1.081198 2.145027 3.400276 3.866457 42 H 3.901651 3.398308 2.140401 1.082985 2.165465 43 H 3.404187 3.867989 3.379517 2.166305 1.083304 44 H 2.716059 3.950441 4.873391 4.922802 3.996017 45 H 3.453891 4.477301 5.691387 6.104920 5.400399 46 H 3.319588 3.663846 4.763892 5.475732 5.252344 47 H 4.012894 4.735752 5.661684 5.993447 5.440214 48 H 2.672663 3.195756 3.950307 4.277244 3.897001 31 32 33 34 35 31 C 0.000000 32 H 6.484086 0.000000 33 H 3.057981 4.158279 0.000000 34 H 4.434156 4.814286 4.817006 0.000000 35 H 2.805592 7.113664 4.799806 3.531258 0.000000 36 H 7.828606 8.693149 8.580029 5.281602 5.211915 37 H 9.094946 8.247936 9.230041 5.663383 6.806660 38 H 10.988992 8.917846 10.804196 7.026471 8.930682 39 H 9.408768 7.055089 9.294781 4.979350 8.067548 40 H 7.100183 6.208759 7.413961 2.736081 5.613516 41 H 3.363487 5.186196 4.004372 3.177899 4.516123 42 H 3.384173 7.961257 4.657794 6.930644 6.036882 43 H 2.129966 8.021511 4.066485 6.552405 4.538992 44 H 2.769686 5.161906 2.731107 3.613449 2.597068 45 H 4.082188 4.579183 3.809003 2.518659 3.043918 46 H 4.256941 7.273255 6.134617 2.689127 3.057132 47 H 4.448025 8.510618 6.798259 3.945879 2.525963 48 H 3.098794 7.810869 5.669904 3.788861 2.475734 36 37 38 39 40 36 H 0.000000 37 H 2.316722 0.000000 38 H 4.714134 2.460135 0.000000 39 H 6.282427 4.948539 4.291509 0.000000 40 H 4.739760 4.288342 4.949277 2.474897 0.000000 41 H 8.239548 8.838493 10.122232 7.367814 5.472358 42 H 11.080187 12.219774 13.899420 11.591189 9.509617 43 H 9.681054 11.097970 13.068815 11.517205 9.215168 44 H 6.043307 7.053085 8.983159 8.205830 6.032085 45 H 4.831037 5.465726 7.259017 6.561107 4.500077 46 H 5.806012 6.889685 8.470603 6.395446 4.056634 47 H 5.370712 6.979120 8.883853 7.560497 5.167352 48 H 6.700253 8.116070 9.932118 8.098206 5.710481 41 42 43 44 45 41 H 0.000000 42 H 4.279978 0.000000 43 H 4.949125 2.532339 0.000000 44 H 4.441400 5.919278 4.469310 0.000000 45 H 4.560387 7.160275 6.041280 1.774019 0.000000 46 H 3.499844 6.437101 6.087666 4.752839 4.375492 47 H 4.900892 6.914349 6.022233 4.939783 4.826435 48 H 3.547623 5.178895 4.598667 4.434769 4.736989 46 47 48 46 H 0.000000 47 H 1.776631 0.000000 48 H 1.771027 1.771518 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338037 0.0735400 0.0655835 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1362148785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0951083285 Hartrees. 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-44707.chk" B after Tr= -0.000694 -0.000053 0.000096 Rot= 1.000000 0.000004 -0.000007 0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000565 -0.000001197 -0.000002199 2 9 -0.000001382 -0.000000453 0.000000781 3 9 -0.000000399 0.000001260 0.000001225 4 8 0.000001217 0.000000858 -0.000001122 5 7 0.000001829 0.000000642 0.000003102 6 7 -0.000008631 -0.000001437 -0.000001682 7 7 -0.000004601 -0.000003746 0.000003053 8 7 -0.000000553 -0.000000110 0.000001045 9 7 0.000004521 -0.000002037 0.000007549 10 6 0.000004309 0.000004841 -0.000004234 11 6 0.000001711 0.000002469 -0.000002003 12 6 -0.000000570 -0.000000206 0.000003864 13 6 -0.000002318 0.000002999 -0.000002388 14 6 0.000001838 0.000003969 0.000001308 15 6 0.000000289 -0.000002562 -0.000002982 16 6 -0.000001530 -0.000001085 0.000005022 17 6 0.000002313 0.000000479 -0.000000823 18 6 0.000002793 -0.000002891 0.000000306 19 6 0.000002746 -0.000002401 -0.000004008 20 6 0.000001628 0.000000908 -0.000002112 21 6 -0.000002393 -0.000000322 -0.000006900 22 6 -0.000004934 0.000003905 0.000001245 23 6 -0.000001368 0.000000931 -0.000002435 24 6 -0.000002375 0.000000652 -0.000005950 25 6 -0.000002361 0.000002305 0.000004130 26 6 -0.000002508 0.000000463 0.000001317 27 6 -0.000001428 -0.000000366 -0.000001850 28 6 0.000000754 -0.000000453 -0.000001852 29 6 0.000000983 0.000001060 0.000000245 30 6 0.000000617 0.000000927 -0.000002939 31 6 0.000003908 -0.000002910 0.000001458 32 1 -0.000000097 -0.000000606 0.000000864 33 1 0.000000654 -0.000000410 0.000001927 34 1 -0.000000420 0.000001148 0.000001681 35 1 0.000000571 -0.000000017 -0.000000907 36 1 -0.000001129 0.000000391 0.000000226 37 1 -0.000000334 -0.000000825 0.000000823 38 1 -0.000000352 -0.000000391 0.000002506 39 1 0.000001128 -0.000000229 0.000000555 40 1 0.000000421 -0.000001261 0.000001657 41 1 0.000001789 -0.000000901 0.000000966 42 1 -0.000000209 -0.000000545 0.000000868 43 1 0.000000081 -0.000000292 0.000000344 44 1 0.000003789 -0.000002616 0.000002275 45 1 0.000000424 0.000001728 -0.000002507 46 1 0.000000441 -0.000000402 -0.000000718 47 1 -0.000000609 -0.000000913 -0.000000427 48 1 0.000000313 -0.000000350 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008631 RMS 0.000002311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008987 RMS 0.000001597 Search for a local minimum. Step number 204 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 DE= -1.87D-08 DEPred=-2.03D-08 R= 9.21D-01 Trust test= 9.21D-01 RLast= 1.93D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00074 0.00284 0.00309 0.00325 Eigenvalues --- 0.00561 0.00692 0.00764 0.00955 0.01150 Eigenvalues --- 0.01338 0.01404 0.01462 0.01646 0.01779 Eigenvalues --- 0.01857 0.01881 0.01960 0.02084 0.02118 Eigenvalues --- 0.02159 0.02171 0.02199 0.02225 0.02263 Eigenvalues --- 0.02333 0.02346 0.02458 0.02519 0.02648 Eigenvalues --- 0.02960 0.03219 0.03474 0.03850 0.04040 Eigenvalues --- 0.04455 0.04651 0.04900 0.04994 0.05272 Eigenvalues --- 0.05409 0.05512 0.06006 0.06468 0.06810 Eigenvalues --- 0.06960 0.07836 0.08194 0.08538 0.11027 Eigenvalues --- 0.11263 0.13014 0.13368 0.13653 0.14028 Eigenvalues --- 0.14362 0.14590 0.15122 0.15183 0.15257 Eigenvalues --- 0.15500 0.15745 0.15790 0.15913 0.16515 Eigenvalues --- 0.17040 0.17405 0.17916 0.19090 0.19594 Eigenvalues --- 0.19832 0.20566 0.21181 0.21590 0.21987 Eigenvalues --- 0.22169 0.22278 0.22618 0.22982 0.23307 Eigenvalues --- 0.23530 0.23970 0.24344 0.24961 0.25730 Eigenvalues --- 0.26383 0.27682 0.28051 0.29061 0.29647 Eigenvalues --- 0.30455 0.30866 0.31856 0.32936 0.33198 Eigenvalues --- 0.33667 0.34253 0.34453 0.34751 0.35042 Eigenvalues --- 0.35295 0.35434 0.35450 0.35629 0.35763 Eigenvalues --- 0.35800 0.35902 0.36247 0.36639 0.36815 Eigenvalues --- 0.37475 0.37970 0.38295 0.39086 0.39834 Eigenvalues --- 0.39995 0.40671 0.42173 0.42587 0.43352 Eigenvalues --- 0.43524 0.45047 0.45574 0.46369 0.47157 Eigenvalues --- 0.47471 0.48336 0.48482 0.49878 0.51000 Eigenvalues --- 0.51571 0.52305 0.52615 0.54371 0.56431 Eigenvalues --- 0.60298 0.62972 1.28698 Eigenvalue 1 is 2.17D-09 Eigenvector: D67 D56 D65 D55 D68 1 -0.26018 -0.22431 -0.21856 -0.21767 -0.21268 D54 D59 D36 D63 D58 1 -0.21152 -0.18262 0.18188 -0.17950 -0.17598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-2.07897010D-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=T Rises=F RFO-DIIS coefs: 0.10649 0.00451 0.15135 0.73765 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011501 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 3.28312 -0.00000 -0.00000 -0.00000 -0.00001 3.28311 R2 3.25236 -0.00000 0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 0.00000 0.00001 0.00000 0.00001 2.56799 R4 2.53437 -0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65094 -0.00000 0.00000 0.00000 0.00000 2.65095 R6 1.84004 0.00000 -0.00000 0.00000 0.00000 1.84004 R7 2.55416 -0.00001 -0.00001 -0.00000 -0.00002 2.55414 R8 2.54570 0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 -0.00000 -0.00000 0.00000 -0.00000 2.72666 R10 2.48935 0.00000 0.00001 0.00000 0.00001 2.48936 R11 2.56827 -0.00000 -0.00001 -0.00000 -0.00001 2.56826 R12 2.48547 -0.00000 -0.00001 -0.00000 -0.00001 2.48546 R13 2.45421 -0.00000 -0.00000 0.00000 -0.00000 2.45421 R14 2.60921 -0.00000 -0.00000 -0.00000 -0.00000 2.60921 R15 2.18566 0.00001 0.00001 0.00000 0.00001 2.18567 R16 2.04181 0.00000 0.00000 -0.00000 0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 -0.00000 -0.00001 2.04206 R18 2.93058 0.00000 0.00000 0.00000 0.00000 2.93059 R19 2.06059 -0.00001 -0.00001 0.00000 -0.00001 2.06057 R20 2.05881 -0.00000 -0.00001 -0.00000 -0.00001 2.05881 R21 2.95058 -0.00000 -0.00001 -0.00000 -0.00001 2.95057 R22 2.87829 -0.00000 -0.00001 -0.00000 -0.00001 2.87829 R23 2.89795 0.00001 0.00002 0.00000 0.00002 2.89797 R24 2.84358 0.00000 0.00001 0.00000 0.00001 2.84359 R25 2.06385 -0.00000 0.00000 -0.00000 -0.00000 2.06385 R26 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 0.00000 0.00000 -0.00000 0.00000 2.06391 R28 2.06258 0.00000 -0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 -0.00000 -0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 0.00000 0.00000 -0.00000 0.00000 2.03926 R31 2.78287 -0.00000 -0.00001 -0.00000 -0.00001 2.78286 R32 2.71118 0.00001 0.00002 -0.00000 0.00002 2.71120 R33 2.64195 -0.00000 -0.00000 -0.00000 -0.00001 2.64195 R34 2.64077 -0.00000 -0.00001 -0.00000 -0.00001 2.64076 R35 2.61440 0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 -0.00000 0.00000 2.04903 R37 2.64085 0.00001 0.00001 0.00000 0.00002 2.64086 R38 2.04821 0.00000 0.00001 0.00000 0.00001 2.04821 R39 2.63929 0.00000 0.00000 -0.00000 0.00000 2.63929 R40 2.61617 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R41 2.04823 0.00000 0.00000 -0.00000 0.00000 2.04824 R42 2.04645 -0.00000 -0.00000 -0.00000 -0.00000 2.04644 R43 2.62957 0.00000 0.00000 -0.00000 0.00000 2.62958 R44 2.63055 -0.00000 -0.00001 -0.00000 -0.00001 2.63054 R45 2.61577 0.00000 0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 0.00000 0.00001 0.00000 0.00001 2.04317 R47 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R48 2.62516 -0.00000 -0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61110 0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04715 -0.00000 -0.00000 0.00000 -0.00000 2.04715 A1 1.55984 -0.00000 -0.00000 -0.00000 -0.00000 1.55983 A2 1.87131 -0.00000 -0.00001 0.00000 -0.00001 1.87130 A3 1.91139 0.00000 0.00000 -0.00000 0.00000 1.91139 A4 2.10249 -0.00000 -0.00001 -0.00000 -0.00001 2.10248 A5 2.26616 0.00000 -0.00000 0.00000 0.00000 2.26616 A6 1.78736 -0.00000 0.00000 0.00000 0.00000 1.78736 A7 1.78766 0.00000 0.00001 0.00000 0.00001 1.78767 A8 1.96260 -0.00000 -0.00000 -0.00000 -0.00000 1.96260 A9 2.00996 -0.00000 -0.00001 -0.00000 -0.00001 2.00995 A10 2.12366 -0.00000 -0.00000 -0.00000 -0.00000 2.12365 A11 2.14955 0.00000 0.00001 0.00000 0.00001 2.14956 A12 1.92836 -0.00000 -0.00001 -0.00000 -0.00001 1.92835 A13 2.14303 0.00000 -0.00000 0.00000 0.00000 2.14303 A14 2.21180 0.00000 0.00001 -0.00000 0.00001 2.21180 A15 1.95292 -0.00000 -0.00000 -0.00000 -0.00000 1.95291 A16 1.91094 -0.00000 -0.00001 -0.00000 -0.00001 1.91093 A17 1.85398 0.00000 0.00001 -0.00000 0.00001 1.85398 A18 1.92478 0.00000 0.00001 0.00000 0.00001 1.92479 A19 1.91805 0.00000 0.00000 0.00000 0.00000 1.91806 A20 1.90136 -0.00000 -0.00000 -0.00000 -0.00000 1.90135 A21 1.91808 -0.00000 -0.00001 0.00000 -0.00001 1.91807 A22 1.92542 0.00000 0.00000 -0.00000 -0.00000 1.92542 A23 1.86602 -0.00000 -0.00000 -0.00000 -0.00000 1.86601 A24 1.91939 0.00000 0.00001 0.00000 0.00001 1.91940 A25 1.90635 0.00000 0.00002 0.00000 0.00002 1.90637 A26 1.92784 -0.00000 -0.00001 -0.00000 -0.00001 1.92782 A27 1.93838 0.00000 0.00000 0.00000 0.00000 1.93838 A28 1.92827 0.00000 0.00002 0.00000 0.00002 1.92829 A29 1.88524 -0.00000 -0.00001 -0.00000 -0.00001 1.88523 A30 1.91051 -0.00000 -0.00000 0.00000 -0.00000 1.91050 A31 1.90816 -0.00000 -0.00001 -0.00000 -0.00001 1.90815 A32 1.89248 0.00000 -0.00000 0.00000 -0.00000 1.89248 A33 1.91398 0.00000 0.00000 0.00000 0.00000 1.91399 A34 1.93145 0.00000 -0.00000 -0.00000 -0.00000 1.93145 A35 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A36 1.90149 -0.00000 0.00000 -0.00000 0.00000 1.90149 A37 1.89358 -0.00000 -0.00000 -0.00000 -0.00000 1.89358 A38 1.89263 -0.00000 -0.00000 -0.00000 -0.00000 1.89263 A39 1.98376 0.00000 0.00000 0.00000 0.00001 1.98376 A40 2.13781 -0.00000 -0.00001 -0.00000 -0.00001 2.13780 A41 2.16147 0.00000 0.00001 0.00000 0.00001 2.16148 A42 1.92861 0.00000 0.00000 0.00000 0.00000 1.92862 A43 2.11515 -0.00000 -0.00001 -0.00000 -0.00001 2.11514 A44 2.23917 0.00000 0.00001 0.00000 0.00001 2.23918 A45 1.98988 -0.00000 -0.00000 -0.00000 -0.00000 1.98988 A46 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A47 2.21023 -0.00000 -0.00000 -0.00000 -0.00000 2.21023 A48 2.11538 -0.00000 -0.00001 -0.00000 -0.00001 2.11537 A49 2.09192 0.00000 0.00001 0.00000 0.00001 2.09193 A50 2.07588 0.00000 -0.00000 -0.00000 -0.00000 2.07588 A51 2.10804 0.00000 0.00000 0.00000 0.00000 2.10804 A52 2.09621 0.00000 0.00001 0.00000 0.00001 2.09622 A53 2.07875 -0.00000 -0.00001 -0.00000 -0.00001 2.07874 A54 2.09142 -0.00000 -0.00000 -0.00000 -0.00000 2.09142 A55 2.10212 0.00000 0.00001 0.00000 0.00001 2.10213 A56 2.08960 0.00000 -0.00000 0.00000 -0.00000 2.08960 A57 2.09402 0.00000 0.00000 -0.00000 0.00000 2.09402 A58 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09750 A59 2.09166 -0.00000 -0.00000 -0.00000 -0.00001 2.09166 A60 2.09290 -0.00000 -0.00000 0.00000 -0.00000 2.09290 A61 2.08974 -0.00000 -0.00001 -0.00000 -0.00001 2.08973 A62 2.10054 0.00000 0.00001 0.00000 0.00001 2.10055 A63 2.10639 0.00000 0.00001 0.00000 0.00001 2.10640 A64 2.08099 -0.00000 0.00001 0.00000 0.00001 2.08099 A65 2.09579 -0.00000 -0.00001 -0.00000 -0.00001 2.09578 A66 2.10508 0.00000 0.00000 0.00000 0.00000 2.10508 A67 2.13234 0.00000 -0.00000 -0.00000 -0.00000 2.13234 A68 2.04530 -0.00000 -0.00000 -0.00000 -0.00000 2.04530 A69 2.09118 0.00000 0.00000 0.00000 0.00000 2.09118 A70 2.09001 -0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10194 -0.00000 -0.00000 -0.00000 -0.00000 2.10194 A72 2.07174 0.00000 -0.00000 -0.00000 -0.00000 2.07174 A73 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Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000655 0.000006 NO RMS Displacement 0.000115 0.000004 NO Predicted change in Energy=-1.686306D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003728 7.876512 6.631088 2 9 0 -2.037015 10.798951 2.859950 3 9 0 2.342061 9.516965 -0.057535 4 8 0 1.068433 8.394017 4.422445 5 7 0 1.132553 11.116145 5.112517 6 7 0 2.111681 10.809793 5.992438 7 7 0 2.806421 12.409989 4.556652 8 7 0 -0.505585 7.375503 6.475067 9 7 0 3.789866 4.382578 12.017840 10 6 0 3.088128 11.611709 5.619880 11 6 0 1.571722 12.064858 4.262913 12 6 0 -0.112505 10.386976 5.120432 13 6 0 -0.073884 9.166375 4.164597 14 6 0 -1.363305 8.305000 4.347140 15 6 0 -1.347236 7.085091 3.417993 16 6 0 -1.492526 7.846460 5.774500 17 6 0 -2.215672 7.206471 8.006628 18 6 0 -0.890191 7.013120 7.750677 19 6 0 3.003225 4.831803 11.298720 20 6 0 0.112401 6.461249 8.677428 21 6 0 -0.129319 6.399511 10.053047 22 6 0 0.812305 5.864730 10.914082 23 6 0 2.024233 5.386497 10.408624 24 6 0 2.280142 5.453497 9.037252 25 6 0 1.330317 5.986944 8.182927 26 6 0 0.038769 9.658084 2.727434 27 6 0 1.154999 9.346310 1.957282 28 6 0 1.257122 9.832057 0.665132 29 6 0 0.283176 10.631306 0.093033 30 6 0 -0.835652 10.950706 0.851983 31 6 0 -0.934581 10.461724 2.140512 32 1 0 4.037362 11.627593 6.135764 33 1 0 0.962398 12.462200 3.463813 34 1 0 0.964556 8.014204 5.312985 35 1 0 -2.224906 8.931462 4.106369 36 1 0 -2.763546 6.975412 8.907167 37 1 0 -1.054890 6.790473 10.460690 38 1 0 0.620382 5.822235 11.979975 39 1 0 3.222244 5.085507 8.647610 40 1 0 1.524123 6.036096 7.118613 41 1 0 1.941973 8.734608 2.376194 42 1 0 0.407209 10.991226 -0.920834 43 1 0 -1.632909 11.572099 0.462371 44 1 0 -0.928006 11.056621 4.845617 45 1 0 -0.261638 10.050369 6.145813 46 1 0 -0.449630 6.493820 3.604001 47 1 0 -2.225858 6.459152 3.588497 48 1 0 -1.344580 7.398999 2.372639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867922 0.000000 3 F 8.718155 5.415858 0.000000 4 O 4.661374 4.227163 4.790966 0.000000 5 N 5.469013 3.901388 5.545243 2.808967 0.000000 6 N 5.931224 5.198488 6.190852 3.064184 1.351594 7 N 7.655947 5.378952 5.465888 4.377973 2.187431 8 N 2.552660 5.209064 7.441091 2.779957 4.304933 9 N 9.347599 12.609098 13.201240 9.010431 10.004286 10 C 7.216990 5.877490 6.097345 3.983286 2.080211 11 C 6.639671 4.073550 5.074588 3.708615 1.347127 12 C 4.116270 2.997206 5.795960 2.419439 1.442886 13 C 4.041201 2.867280 4.877100 1.402822 2.481057 14 C 2.844470 2.980840 5.882156 2.434531 3.836358 15 C 3.700580 3.818372 5.621763 2.925348 5.026943 16 C 1.737348 4.184289 7.176856 2.947266 4.245008 17 C 1.721075 6.279023 9.546834 5.004196 5.905256 18 C 2.542826 6.290225 8.813902 4.101246 5.280738 19 C 8.193933 11.498857 12.302536 7.982227 9.014515 20 C 3.987574 7.568270 9.518842 4.770165 5.951249 21 C 4.706757 8.644942 10.865086 6.092318 6.946063 22 C 6.078933 9.865810 11.664277 6.971675 7.831864 23 C 6.763901 10.137597 11.256210 6.767058 7.853198 24 C 6.291257 9.239631 9.961463 5.604582 6.984705 25 C 4.976205 7.926438 9.021634 4.472562 5.981240 26 C 5.260161 2.372345 3.616784 2.351836 3.001820 27 C 6.426490 3.621316 2.344723 2.644123 3.617780 28 C 7.587597 4.074733 1.341128 4.027525 4.630726 29 C 7.819129 3.614861 2.345940 4.936182 5.113875 30 C 6.895598 2.344832 3.602873 4.786480 4.696099 31 C 5.579422 1.358924 4.057138 3.673512 3.678875 32 H 7.993304 6.950947 6.759123 4.712327 3.121944 33 H 6.840345 3.482460 4.793513 4.180949 2.135191 34 H 4.183734 4.773010 5.744414 0.973709 3.112949 35 H 2.844941 2.253082 6.207906 3.351839 4.130097 36 H 2.459717 7.191393 10.625093 6.067061 6.835542 37 H 4.432077 8.648914 11.384467 6.598504 7.217985 38 H 6.779737 10.724007 12.708928 7.995691 8.686184 39 H 7.114690 9.685054 9.807757 5.782488 7.296047 40 H 4.911848 7.314554 8.017641 3.610646 5.475824 41 H 6.580305 4.508645 2.587506 2.250826 3.716765 42 H 8.852539 4.506165 2.581160 5.977737 6.078079 43 H 7.320490 2.551361 4.504916 5.751490 5.429506 44 H 4.196382 2.288923 6.091369 3.354743 2.078625 45 H 3.532733 3.809099 6.748726 2.735433 2.036504 46 H 4.195058 4.648393 5.508156 2.566147 5.113200 47 H 3.445483 4.404577 6.596184 3.910437 5.940466 48 H 4.595125 3.503799 4.897229 3.318794 5.240256 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344809 6.324219 0.000000 9 N 8.968326 11.003446 7.624357 0.000000 10 C 1.317315 1.359067 5.620637 9.679187 0.000000 11 C 2.204087 1.315250 5.585596 11.138963 2.084753 12 C 2.426144 3.595909 3.325435 9.942612 3.463160 13 C 3.289152 4.355559 2.954972 9.974302 4.253919 14 C 4.588739 5.855036 2.475424 10.038935 5.689416 15 C 5.697831 6.848646 3.184088 10.375488 6.709026 16 C 4.671097 6.386696 1.298710 8.881522 5.931559 17 C 5.980542 8.012512 2.301880 7.754398 7.296094 18 C 5.149502 7.279624 1.380734 6.857942 6.443162 19 C 8.042875 10.145103 6.484580 1.156607 8.844408 20 C 5.487816 7.721790 2.463364 5.385441 6.688108 21 C 6.400094 8.657642 3.727744 4.825810 7.561213 22 C 7.096803 9.339905 4.870742 3.504415 8.138533 23 C 6.994461 9.175338 5.082223 2.591310 7.925730 24 C 6.163537 8.291292 4.244899 3.508567 7.089066 25 C 5.354311 7.522250 2.866254 4.830107 6.426281 26 C 4.035301 4.310327 4.421679 11.323132 4.634813 27 C 4.397672 4.343967 5.201154 11.523715 4.720557 28 C 5.483287 4.918332 6.549591 12.845061 5.573982 29 C 6.178856 5.427188 7.207826 13.912027 6.274949 30 C 5.927133 5.396182 6.671589 13.755438 6.210139 31 C 4.923231 4.860923 5.338273 12.523499 5.441568 32 H 2.097043 2.149640 6.231675 9.335433 1.080478 33 H 3.231910 2.144165 6.090740 12.101498 3.144947 34 H 3.097237 4.825706 1.979820 8.131800 4.188770 35 H 5.088356 6.133282 3.314786 10.929831 6.140258 36 H 6.853172 8.915500 3.342689 7.703654 8.157426 37 H 6.793186 9.019221 4.065610 5.629772 7.990141 38 H 7.934123 10.162824 5.829619 3.481333 8.947546 39 H 6.407086 8.399814 4.884745 3.489233 7.195585 40 H 4.939805 6.988164 2.515527 5.645364 5.981619 41 H 4.172819 4.360057 4.963715 10.738539 4.484739 42 H 7.122603 6.145889 8.282874 14.917301 7.096004 43 H 6.721958 6.096955 7.418544 14.650071 6.992115 44 H 3.258193 3.982594 4.047738 10.873912 4.127583 45 H 2.496576 4.184044 2.706073 9.111490 3.733004 46 H 5.558109 6.819858 3.003917 9.655224 6.540053 47 H 6.597064 7.853255 3.483005 10.561956 7.675533 48 H 6.056583 6.863726 4.187407 11.335397 6.923901 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334500 1.550799 0.000000 14 C 4.770535 2.548942 1.561376 0.000000 15 C 5.833719 3.914754 2.551585 1.533542 0.000000 16 C 5.428571 2.964199 2.519227 1.504763 2.480709 17 C 7.208584 4.782159 4.815566 3.914735 4.671668 18 C 6.614043 4.348090 4.261787 3.671084 4.357319 19 C 10.191608 8.873498 8.896787 8.913706 9.279530 20 C 7.281346 5.302276 5.264793 4.932395 5.493758 21 C 8.277399 6.342779 6.506339 6.140927 6.780655 22 C 9.124492 7.407588 7.565827 7.335730 7.895838 23 C 9.087081 7.585210 7.594567 7.532242 7.944870 24 C 8.185736 6.738357 6.562748 6.588090 6.884478 25 C 7.236423 5.551656 5.312959 5.228981 5.574927 26 C 3.240401 2.506114 1.523124 2.533790 3.003027 27 C 3.588885 3.563015 2.532740 3.624583 3.675318 28 C 4.245986 4.693987 3.802758 4.770296 4.680464 29 C 4.593834 5.048861 4.341791 5.120549 5.127303 30 C 4.321021 4.365821 3.838951 4.415235 4.667880 31 C 3.654611 3.092138 2.552577 3.115199 3.633715 32 H 3.127005 4.448756 5.181259 6.588324 7.550795 33 H 1.080609 2.864675 3.525258 4.844737 5.852333 34 H 4.228369 2.612888 1.929935 2.536997 3.130275 35 H 4.925145 2.758456 2.164594 1.092145 2.157140 36 H 8.140399 5.745098 5.875931 4.952002 5.670009 37 H 8.551647 6.507017 6.800593 6.305903 7.054917 38 H 9.971381 8.272080 8.529092 8.267969 8.875464 39 H 8.406018 7.187984 6.900388 7.063034 7.226852 40 H 6.671076 5.059786 4.591130 4.600677 4.799967 41 H 3.845433 3.805528 2.729192 3.872216 3.824284 42 H 5.420332 6.093612 5.424310 6.172688 6.096014 43 H 4.995657 5.041198 4.682366 5.083114 5.380571 44 H 2.757667 1.090408 2.183195 2.830085 4.241098 45 H 3.311297 1.089473 2.177594 2.737738 4.172817 46 H 5.962926 4.191644 2.756447 2.160424 1.090824 47 H 6.804438 4.716024 3.505986 2.174095 1.092176 48 H 5.817919 4.242214 2.819468 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432062 0.000000 18 C 2.227676 1.363743 0.000000 19 C 7.734142 6.611642 5.701355 0.000000 20 C 3.594662 2.534809 1.472624 4.228845 0.000000 21 C 4.717834 3.031812 2.501269 3.717828 1.398058 22 C 5.971165 4.407064 3.771528 2.452553 2.418330 23 C 6.316179 5.201797 4.266668 1.434706 2.794143 24 C 5.532165 4.934314 3.760148 2.454301 2.417465 25 C 4.150513 3.753980 2.484056 3.720369 1.397432 26 C 3.861535 6.242018 5.752544 10.273652 6.754820 27 C 4.881607 7.248098 6.571911 10.538462 7.387216 28 C 6.132601 8.535313 7.922267 11.879588 8.767532 29 C 6.571723 8.977679 8.550297 12.907375 9.545175 30 C 5.856535 8.192234 7.943522 12.700877 9.071473 31 C 4.511848 6.830020 6.585498 11.448803 7.735066 32 H 6.708736 7.883330 6.941332 8.596994 6.968248 33 H 5.715853 7.639371 7.176473 11.125363 7.994729 34 H 2.505670 4.245232 3.222515 7.079045 3.802278 35 H 2.120441 4.264704 4.329259 9.791347 5.697327 36 H 3.491106 1.079132 2.201896 6.600775 2.930566 37 H 4.823589 2.746433 2.724127 4.583337 2.156613 38 H 6.860743 5.074131 4.646181 2.668896 3.401941 39 H 6.173061 5.871992 4.629504 2.672212 3.400688 40 H 3.766196 4.018012 2.680111 4.594710 2.145605 41 H 4.912542 7.164008 6.314250 9.796409 6.944138 42 H 7.637148 10.045071 9.628275 13.928219 10.617638 43 H 6.489900 8.735796 8.628750 13.577621 9.831280 44 H 3.389194 5.145263 4.979026 9.790071 6.073110 45 H 2.551504 3.920285 3.492213 8.027778 4.408034 46 H 2.761944 4.796864 4.202225 8.596116 5.104567 47 H 2.690912 4.480901 4.406204 9.457226 5.600418 48 H 3.434350 5.704182 5.410976 10.255185 6.538542 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396653 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019423 9.055887 9.010505 7.906712 6.701325 27 C 8.710597 9.615774 9.373413 8.157568 7.076350 28 C 10.091458 10.999024 10.737183 9.503197 8.444376 29 C 10.829594 11.836187 11.702594 10.525998 9.386851 30 C 10.289405 11.394242 11.422292 10.340508 9.114444 31 C 8.930746 10.057808 10.142691 9.109435 7.852655 32 H 7.748495 8.151313 7.826960 7.044567 6.583000 33 H 9.020313 9.952671 9.971132 9.051055 8.020869 34 H 5.125620 6.001309 5.830377 4.707245 3.532723 35 H 6.794500 8.060673 8.386917 7.530292 6.158581 36 H 2.929821 4.248298 5.263255 5.269908 4.273325 37 H 1.084300 2.132834 3.384503 3.864727 3.394566 38 H 2.146707 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398807 2.151045 1.083879 2.146604 40 H 3.387749 3.865442 3.390614 2.142933 1.082932 41 H 8.287159 9.077879 8.702675 7.433017 6.453056 42 H 11.907886 12.903887 12.743013 11.547198 10.429450 43 H 10.999887 12.156949 12.270465 11.237342 9.979060 44 H 7.031636 8.173781 8.474259 7.697858 6.476055 45 H 5.349088 6.435007 6.719261 5.996024 4.816178 46 H 6.457684 7.444832 7.324552 6.168804 4.938795 47 H 6.796281 7.952859 8.107281 7.141730 5.829077 48 H 7.839929 8.942169 8.942937 7.832027 6.550451 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785401 2.380334 1.389171 0.000000 31 C 1.392022 2.375724 2.716024 2.388276 1.381738 32 H 5.611099 5.565248 6.393864 7.183390 7.219611 33 H 3.042764 3.466338 3.851899 3.895596 3.512727 34 H 3.200702 3.615456 4.999272 5.878894 5.635985 35 H 2.748393 4.026714 4.977720 5.028599 4.074114 36 H 7.296492 8.323284 9.605068 10.016838 9.187259 37 H 8.320007 9.150075 10.514256 11.136908 10.472958 38 H 10.033021 10.637636 12.021222 12.827325 12.339103 39 H 8.129665 8.196856 9.492703 10.610127 10.565931 40 H 5.882815 6.142728 7.491863 8.486146 8.306177 41 H 2.144379 1.081201 2.145028 3.400278 3.866459 42 H 3.901650 3.398306 2.140400 1.082983 2.165461 43 H 3.404185 3.867987 3.379517 2.166306 1.083303 44 H 2.716110 3.950513 4.873478 4.922896 3.996105 45 H 3.453903 4.477316 5.691411 6.104953 5.400439 46 H 3.319558 3.663771 4.763798 5.475645 5.252280 47 H 4.012870 4.735687 5.661598 5.993362 5.440150 48 H 2.672638 3.195690 3.950216 4.277149 3.896925 31 32 33 34 35 31 C 0.000000 32 H 6.483943 0.000000 33 H 3.058033 4.158280 0.000000 34 H 4.434147 4.814114 4.817065 0.000000 35 H 2.805571 7.113618 4.799781 3.531282 0.000000 36 H 7.828608 8.693435 8.580070 5.281664 5.211903 37 H 9.094939 8.248257 9.230072 5.663440 6.806627 38 H 10.988985 8.918113 10.804218 7.026517 8.930657 39 H 9.408785 7.054976 9.294851 4.979373 8.067570 40 H 7.100204 6.208639 7.414034 2.736113 5.613553 41 H 3.363486 5.185980 4.004675 3.177903 4.516097 42 H 3.384171 7.961065 4.658017 6.930641 6.036839 43 H 2.129966 8.021375 4.066517 6.552396 4.538959 44 H 2.769754 5.161916 2.731056 3.613382 2.597062 45 H 4.082218 4.579207 3.808979 2.518556 3.043962 46 H 4.256904 7.273139 6.134740 2.689259 3.057136 47 H 4.447992 8.510539 6.798316 3.945983 2.525967 48 H 3.098752 7.810725 5.669992 3.788960 2.475729 36 37 38 39 40 36 H 0.000000 37 H 2.316709 0.000000 38 H 4.714121 2.460132 0.000000 39 H 6.282420 4.948540 4.291516 0.000000 40 H 4.739762 4.288342 4.949276 2.474888 0.000000 41 H 8.239557 8.838548 10.122309 7.367883 5.472395 42 H 11.080165 12.219785 13.899453 11.591250 9.509653 43 H 9.681036 11.097947 13.068797 11.517228 9.215190 44 H 6.043316 7.053025 8.983060 8.205726 6.032008 45 H 4.831147 5.465742 7.258962 6.560967 4.499963 46 H 5.806007 6.889741 8.470708 6.395624 4.056810 47 H 5.370651 6.979110 8.883898 7.560645 5.167499 48 H 6.700220 8.116082 9.932178 8.098358 5.710624 41 42 43 44 45 41 H 0.000000 42 H 4.279978 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441461 5.919377 4.469390 0.000000 45 H 4.560391 7.160312 6.041322 1.774007 0.000000 46 H 3.499772 6.436999 6.087602 4.752852 4.375522 47 H 4.900836 6.914246 6.022165 4.939786 4.826475 48 H 3.547576 5.178786 4.598589 4.434788 4.737021 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338057 0.0735398 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1345771015 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0934705641 Hartrees. 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-44707.chk" B after Tr= 0.000105 -0.000050 0.000042 Rot= 1.000000 0.000002 0.000002 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000204 -0.000000148 -0.000000401 2 9 0.000000196 -0.000000243 -0.000000233 3 9 0.000000216 0.000000284 0.000000211 4 8 0.000000144 0.000000274 0.000000413 5 7 -0.000000332 0.000000302 0.000000592 6 7 -0.000000035 -0.000000311 0.000000048 7 7 -0.000000241 0.000000100 -0.000000159 8 7 0.000000295 0.000000038 -0.000000359 9 7 -0.000000393 0.000000160 -0.000000082 10 6 -0.000000571 0.000000451 0.000000541 11 6 -0.000000039 0.000000297 0.000000334 12 6 0.000000170 0.000000147 -0.000000389 13 6 -0.000000159 -0.000000165 0.000000007 14 6 0.000000218 -0.000000525 -0.000000459 15 6 0.000000427 -0.000000104 -0.000000053 16 6 -0.000000015 0.000000164 -0.000000700 17 6 -0.000000473 -0.000000428 0.000000068 18 6 0.000000181 -0.000000155 0.000000021 19 6 0.000000439 0.000000004 0.000000559 20 6 -0.000000019 -0.000000367 0.000000229 21 6 -0.000000051 -0.000000134 -0.000000067 22 6 -0.000000225 -0.000000283 -0.000000184 23 6 -0.000000491 0.000000031 0.000000014 24 6 -0.000000059 0.000000195 -0.000000019 25 6 0.000000010 -0.000000103 0.000000060 26 6 0.000000000 0.000000148 -0.000000104 27 6 0.000000203 0.000000033 0.000000436 28 6 0.000000799 0.000000162 -0.000000037 29 6 0.000000000 0.000000284 -0.000000098 30 6 0.000000047 0.000000120 -0.000000178 31 6 -0.000000019 0.000000022 0.000000408 32 1 -0.000000300 0.000000324 0.000000469 33 1 -0.000000231 0.000000013 0.000000082 34 1 0.000000067 0.000000079 -0.000000262 35 1 -0.000000024 -0.000000094 -0.000000304 36 1 -0.000000171 -0.000000437 0.000000015 37 1 -0.000000430 -0.000000154 -0.000000209 38 1 -0.000000267 -0.000000097 0.000000009 39 1 0.000000106 0.000000135 0.000000096 40 1 0.000000092 0.000000133 -0.000000177 41 1 0.000000202 0.000000258 0.000000179 42 1 0.000000302 0.000000224 0.000000041 43 1 0.000000141 -0.000000023 -0.000000050 44 1 -0.000000176 -0.000000399 -0.000000059 45 1 -0.000000129 -0.000000213 0.000000141 46 1 0.000000189 0.000000176 -0.000000181 47 1 0.000000312 -0.000000160 -0.000000155 48 1 0.000000296 -0.000000017 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000799 RMS 0.000000258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000474 RMS 0.000000124 Search for a local minimum. Step number 205 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 DE= -1.76D-09 DEPred=-1.69D-09 R= 1.04D+00 Trust test= 1.04D+00 RLast= 4.77D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00007 0.00062 0.00276 0.00307 Eigenvalues --- 0.00541 0.00619 0.00726 0.00896 0.01104 Eigenvalues --- 0.01358 0.01434 0.01561 0.01633 0.01746 Eigenvalues --- 0.01810 0.01914 0.01924 0.02041 0.02093 Eigenvalues --- 0.02125 0.02165 0.02188 0.02209 0.02271 Eigenvalues --- 0.02288 0.02454 0.02496 0.02574 0.02735 Eigenvalues --- 0.02766 0.03269 0.03474 0.03594 0.03892 Eigenvalues --- 0.04206 0.04433 0.04768 0.05060 0.05171 Eigenvalues --- 0.05478 0.05550 0.05616 0.06089 0.06779 Eigenvalues --- 0.06849 0.07755 0.08646 0.08708 0.09868 Eigenvalues --- 0.10618 0.11707 0.12754 0.13424 0.14317 Eigenvalues --- 0.14486 0.14607 0.14812 0.15154 0.15382 Eigenvalues --- 0.15503 0.15628 0.15840 0.15890 0.16218 Eigenvalues --- 0.17017 0.17467 0.18085 0.18945 0.19651 Eigenvalues --- 0.19903 0.20718 0.20895 0.21210 0.21658 Eigenvalues --- 0.22013 0.22511 0.22767 0.22949 0.23137 Eigenvalues --- 0.23222 0.24062 0.24596 0.24768 0.25206 Eigenvalues --- 0.26456 0.27193 0.27770 0.28384 0.29410 Eigenvalues --- 0.30811 0.31272 0.31406 0.32058 0.33546 Eigenvalues --- 0.33640 0.33737 0.34276 0.34533 0.34894 Eigenvalues --- 0.35053 0.35362 0.35482 0.35550 0.35713 Eigenvalues --- 0.35752 0.35836 0.36237 0.36527 0.36853 Eigenvalues --- 0.37065 0.37905 0.38057 0.38271 0.39843 Eigenvalues --- 0.40170 0.40852 0.41822 0.42639 0.43330 Eigenvalues --- 0.44150 0.44559 0.45255 0.46205 0.47001 Eigenvalues --- 0.47369 0.48359 0.49070 0.49247 0.50640 Eigenvalues --- 0.51671 0.51924 0.52679 0.54969 0.57120 Eigenvalues --- 0.60525 0.63855 1.25686 Eigenvalue 1 is 4.15D-09 Eigenvector: D36 D37 D30 D31 D66 1 0.23788 0.22891 0.21756 0.20859 -0.19788 D38 D68 D33 D64 D65 1 0.18832 -0.17989 0.17787 -0.17551 -0.17299 Eigenvalue 2 is 7.41D-05 Eigenvector: D67 D63 D65 D14 D16 1 0.26170 0.24508 0.24396 -0.19613 -0.17981 D15 D76 D75 D59 D56 1 -0.17235 -0.16631 -0.16149 -0.15345 -0.15342 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.79051878D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65992 0.34008 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00049337 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 -0.00001 -0.00000 3.28311 R2 3.25236 0.00000 0.00000 0.00002 0.00002 3.25238 R3 2.56799 -0.00000 -0.00000 -0.00001 -0.00002 2.56798 R4 2.53436 -0.00000 0.00000 -0.00002 -0.00001 2.53435 R5 2.65095 -0.00000 -0.00000 0.00006 0.00006 2.65101 R6 1.84004 -0.00000 -0.00000 -0.00002 -0.00002 1.84003 R7 2.55414 0.00000 0.00001 -0.00003 -0.00002 2.55412 R8 2.54570 0.00000 -0.00000 0.00002 0.00002 2.54572 R9 2.72666 -0.00000 0.00000 -0.00002 -0.00002 2.72664 R10 2.48936 0.00000 -0.00000 -0.00001 -0.00001 2.48935 R11 2.56826 0.00000 0.00000 0.00002 0.00003 2.56829 R12 2.48546 -0.00000 0.00000 -0.00004 -0.00004 2.48543 R13 2.45421 0.00000 0.00000 0.00005 0.00005 2.45426 R14 2.60921 0.00000 0.00000 0.00002 0.00002 2.60923 R15 2.18567 -0.00000 -0.00000 -0.00002 -0.00002 2.18565 R16 2.04181 0.00000 -0.00000 -0.00002 -0.00002 2.04179 R17 2.04206 0.00000 0.00000 0.00001 0.00002 2.04207 R18 2.93059 -0.00000 -0.00000 -0.00007 -0.00007 2.93051 R19 2.06057 -0.00000 0.00000 -0.00000 0.00000 2.06058 R20 2.05881 0.00000 0.00000 -0.00003 -0.00002 2.05878 R21 2.95057 -0.00000 0.00000 -0.00000 0.00000 2.95057 R22 2.87829 -0.00000 0.00000 -0.00002 -0.00002 2.87827 R23 2.89797 -0.00000 -0.00001 0.00001 0.00001 2.89798 R24 2.84359 -0.00000 -0.00000 0.00002 0.00002 2.84361 R25 2.06385 0.00000 0.00000 0.00003 0.00003 2.06388 R26 2.06136 -0.00000 -0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 0.00000 -0.00000 0.00003 0.00003 2.06394 R28 2.06258 -0.00000 0.00000 -0.00001 -0.00001 2.06257 R29 2.57710 0.00000 0.00000 0.00005 0.00005 2.57715 R30 2.03926 0.00000 -0.00000 0.00001 0.00001 2.03928 R31 2.78286 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002683 0.000006 NO RMS Displacement 0.000493 0.000004 NO Predicted change in Energy=-4.559706D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003600 7.877424 6.631371 2 9 0 -2.036985 10.798611 2.859942 3 9 0 2.342507 9.517286 -0.057179 4 8 0 1.068530 8.393895 4.422593 5 7 0 1.132364 11.116264 5.112250 6 7 0 2.111811 10.809985 5.991826 7 7 0 2.805645 12.410676 4.556144 8 7 0 -0.505666 7.375261 6.475064 9 7 0 3.789866 4.381919 12.017420 10 6 0 3.087880 11.612314 5.619190 11 6 0 1.570993 12.065241 4.262646 12 6 0 -0.112508 10.386803 5.120487 13 6 0 -0.073822 9.166236 4.164673 14 6 0 -1.363237 8.304832 4.347124 15 6 0 -1.346963 7.084775 3.418168 16 6 0 -1.492548 7.846495 5.774551 17 6 0 -2.215633 7.207346 8.006955 18 6 0 -0.890282 7.013220 7.750781 19 6 0 3.003177 4.831372 11.298512 20 6 0 0.112246 6.461110 8.677453 21 6 0 -0.129329 6.399540 10.053096 22 6 0 0.812305 5.864637 10.914057 23 6 0 2.024089 5.386120 10.408487 24 6 0 2.279838 5.452929 9.037048 25 6 0 1.330007 5.986522 8.182803 26 6 0 0.038888 9.657920 2.727518 27 6 0 1.155257 9.346363 1.957487 28 6 0 1.257469 9.832216 0.665395 29 6 0 0.283515 10.631429 0.093260 30 6 0 -0.835427 10.950646 0.852105 31 6 0 -0.934469 10.461520 2.140582 32 1 0 4.037188 11.628457 6.134906 33 1 0 0.961309 12.462566 3.463801 34 1 0 0.964534 8.014012 5.313079 35 1 0 -2.224853 8.931213 4.106129 36 1 0 -2.763404 6.976832 8.907706 37 1 0 -1.054741 6.790828 10.460798 38 1 0 0.620576 5.822371 11.979992 39 1 0 3.221821 5.084686 8.647324 40 1 0 1.523697 6.035587 7.118452 41 1 0 1.942266 8.734771 2.376470 42 1 0 0.407604 10.991437 -0.920566 43 1 0 -1.632692 11.572002 0.462446 44 1 0 -0.928248 11.056235 4.845852 45 1 0 -0.261246 10.050210 6.145917 46 1 0 -0.449333 6.493617 3.604410 47 1 0 -2.225556 6.458769 3.588667 48 1 0 -1.344202 7.398511 2.372768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867377 0.000000 3 F 8.718182 5.415841 0.000000 4 O 4.661296 4.227146 4.790968 0.000000 5 N 5.468455 3.901098 5.544742 2.809091 0.000000 6 N 5.930966 5.198205 6.189891 3.064053 1.351583 7 N 7.655342 5.378376 5.465249 4.378348 2.187379 8 N 2.552699 5.208970 7.441139 2.779990 4.305288 9 N 9.347687 12.608947 13.200863 9.010162 10.004754 10 C 7.216650 5.877057 6.096383 3.983446 2.080168 11 C 6.638943 4.073014 5.074269 3.709021 1.347138 12 C 4.115600 2.997209 5.795808 2.419420 1.442874 13 C 4.040944 2.867225 4.877081 1.402855 2.481006 14 C 2.844512 2.980701 5.882216 2.434567 3.836351 15 C 3.701001 3.818419 5.622040 2.925281 5.026914 16 C 1.737347 4.184059 7.176926 2.947297 4.245020 17 C 1.721084 6.278603 9.546870 5.004126 5.904917 18 C 2.542840 6.290025 8.813938 4.101224 5.280900 19 C 8.194022 11.498723 12.302275 7.982022 9.014967 20 C 3.987592 7.568127 9.518826 4.770112 5.951619 21 C 4.706780 8.644793 10.864988 6.092199 6.946317 22 C 6.078967 9.865664 11.664106 6.971506 7.832177 23 C 6.763938 10.137451 11.256024 6.766885 7.853652 24 C 6.291278 9.239476 9.961319 5.604440 6.985277 25 C 4.976203 7.926266 9.021572 4.472471 5.981774 26 C 5.259939 2.372332 3.616763 2.351851 3.001566 27 C 6.426435 3.621306 2.344708 2.644138 3.617402 28 C 7.587541 4.074724 1.341120 4.027531 4.630221 29 C 7.818987 3.614858 2.345932 4.936186 5.113302 30 C 6.895331 2.344838 3.602858 4.786483 4.695579 31 C 5.579072 1.358915 4.057130 3.673507 3.678491 32 H 7.993086 6.950512 6.758024 4.712466 3.121886 33 H 6.839410 3.481833 4.793713 4.181490 2.135222 34 H 4.183615 4.772944 5.744416 0.973700 3.113272 35 H 2.844954 2.252877 6.207850 3.351900 4.130089 36 H 2.459769 7.190906 10.625130 6.066962 6.835012 37 H 4.432071 8.648708 11.384318 6.598335 7.218019 38 H 6.779796 10.723847 12.708694 7.995478 8.686375 39 H 7.114725 9.684925 9.807624 5.782376 7.296747 40 H 4.911825 7.314354 8.017628 3.610603 5.476429 41 H 6.580335 4.508615 2.587502 2.250829 3.716441 42 H 8.852408 4.506155 2.581165 5.977742 6.077476 43 H 7.320173 2.551387 4.504895 5.751499 5.428988 44 H 4.195236 2.288997 6.091462 3.354747 2.078627 45 H 3.532304 3.809329 6.748477 2.735239 2.036440 46 H 4.195437 4.648424 5.508555 2.566006 5.113141 47 H 3.446154 4.404637 6.596509 3.910390 5.940471 48 H 4.595504 3.503993 4.897517 3.318712 5.240212 6 7 8 9 10 6 N 0.000000 7 N 2.259380 0.000000 8 N 4.345347 6.324748 0.000000 9 N 8.969041 11.004557 7.624264 0.000000 10 C 1.317308 1.359082 5.621273 9.680329 0.000000 11 C 2.204136 1.315231 5.585985 11.139720 2.084778 12 C 2.426089 3.595853 3.325484 9.942578 3.463100 13 C 3.288980 4.355567 2.954994 9.974137 4.253854 14 C 4.588768 5.855017 2.475411 10.038783 5.689466 15 C 5.697720 6.848676 3.183830 10.374949 6.709019 16 C 4.671283 6.386762 1.298736 8.881475 5.931766 17 C 5.980513 8.012239 2.301928 7.754539 7.296055 18 C 5.149943 7.279980 1.380745 6.857970 6.443688 19 C 8.043585 10.146151 6.484520 1.156597 8.845510 20 C 5.488494 7.722494 2.463332 5.385472 6.688966 21 C 6.400676 8.658193 3.727730 4.825915 7.561943 22 C 7.097432 9.340615 4.870697 3.504530 8.139389 23 C 6.995206 9.176335 5.082141 2.591342 7.926823 24 C 6.164387 8.292479 4.244780 3.508542 7.090325 25 C 5.355129 7.523292 2.866124 4.830108 6.427424 26 C 4.034844 4.310045 4.421671 11.322911 4.634412 27 C 4.396939 4.343594 5.201193 11.523417 4.719919 28 C 5.482408 4.917645 6.549620 12.844737 5.573081 29 C 6.177995 5.426250 7.207833 13.911738 6.273953 30 C 5.926443 5.395275 6.671566 13.755209 6.209286 31 C 4.922736 4.860309 5.338221 12.523292 5.440986 32 H 2.097008 2.149663 6.232408 9.336888 1.080467 33 H 3.231963 2.144174 6.091009 12.102148 3.144985 34 H 3.097484 4.826313 1.979823 8.131592 4.189281 35 H 5.088447 6.133114 3.314882 10.929842 6.140260 36 H 6.852966 8.914991 3.342735 7.703846 8.157178 37 H 6.793555 9.019435 4.065602 5.629932 7.990570 38 H 7.934621 10.163356 5.829590 3.481480 8.948231 39 H 6.408030 8.401254 4.884630 3.489141 7.197046 40 H 4.940653 6.989319 2.515351 5.645354 5.982838 41 H 4.172056 4.359894 4.963780 10.738197 4.484185 42 H 7.121685 6.144851 8.282882 14.917001 7.094911 43 H 6.721311 6.095948 7.418518 14.649876 6.991240 44 H 3.258198 3.982512 4.047527 10.873752 4.127536 45 H 2.496478 4.183898 2.706184 9.111288 3.732861 46 H 5.557899 6.819990 3.003518 9.654471 6.540051 47 H 6.597046 7.853292 3.482710 10.561368 7.675589 48 H 6.056382 6.863684 4.187185 11.334805 6.923781 11 12 13 14 15 11 C 0.000000 12 C 2.527295 0.000000 13 C 3.334553 1.550762 0.000000 14 C 4.770484 2.548925 1.561376 0.000000 15 C 5.833751 3.914736 2.551595 1.533546 0.000000 16 C 5.428532 2.964031 2.519168 1.504773 2.480716 17 C 7.208158 4.781609 4.815365 3.914769 4.671892 18 C 6.614218 4.347923 4.261719 3.671079 4.357202 19 C 10.192321 8.873460 8.896663 8.913601 9.279081 20 C 7.281809 5.302225 5.264742 4.932353 5.493480 21 C 8.277716 6.342648 6.506244 6.140910 6.780446 22 C 9.124931 7.407477 7.565709 7.335676 7.895538 23 C 9.087756 7.585171 7.594453 7.532129 7.944430 24 C 8.186577 6.738389 6.562652 6.587923 6.883925 25 C 7.237164 5.551676 5.312880 5.228820 5.574412 26 C 3.240241 2.506091 1.523112 2.533757 3.003107 27 C 3.588718 3.562908 2.532736 3.624633 3.675523 28 C 4.245576 4.693852 3.802737 4.770338 4.680732 29 C 4.593168 5.048731 4.341760 5.120567 5.127595 30 C 4.320297 4.365732 3.838915 4.415210 4.668116 31 C 3.654096 3.092093 2.552532 3.115120 3.633839 32 H 3.127020 4.448677 5.181192 6.588416 7.550813 33 H 1.080618 2.864696 3.525409 4.844638 5.852421 34 H 4.228908 2.612901 1.929933 2.536960 3.130046 35 H 4.924945 2.758563 2.164625 1.092161 2.157154 36 H 8.139748 5.744404 5.875687 4.952066 5.670360 37 H 8.551667 6.506747 6.800438 6.305901 7.054816 38 H 9.971667 8.271896 8.528940 8.267937 8.875229 39 H 8.407068 7.188100 6.900324 7.062847 7.226217 40 H 6.671926 5.059854 4.591061 4.600448 4.799332 41 H 3.845456 3.805382 2.729183 3.872295 3.824480 42 H 5.419614 6.093474 5.424277 6.172705 6.096321 43 H 4.994838 5.041132 4.682337 5.083083 5.380813 44 H 2.757613 1.090410 2.183150 2.829870 4.241002 45 H 3.311217 1.089461 2.177582 2.737952 4.172912 46 H 5.963052 4.191520 2.756410 2.160404 1.090822 47 H 6.804453 4.716026 3.506013 2.174121 1.092191 48 H 5.817936 4.242278 2.819511 2.172525 1.091467 16 17 18 19 20 16 C 0.000000 17 C 2.432076 0.000000 18 C 2.227679 1.363769 0.000000 19 C 7.734122 6.611775 5.701393 0.000000 20 C 3.594648 2.534849 1.472620 4.228886 0.000000 21 C 4.717838 3.031815 2.501262 3.717903 1.398050 22 C 5.971150 4.407098 3.771520 2.452623 2.418318 23 C 6.316133 5.201871 4.266664 1.434748 2.794141 24 C 5.532083 4.934403 3.760140 2.454337 2.417476 25 C 4.150421 3.754051 2.484037 3.720418 1.397445 26 C 3.861472 6.241846 5.752474 10.273486 6.754754 27 C 4.881644 7.248059 6.571913 10.538249 7.387184 28 C 6.132630 8.535273 7.922263 11.879356 8.767494 29 C 6.571706 8.977564 8.550255 12.907164 9.545117 30 C 5.856453 8.192018 7.943429 12.700701 9.071388 31 C 4.511712 6.829742 6.585367 11.448638 7.734958 32 H 6.709029 7.883436 6.942004 8.598393 6.969303 33 H 5.715688 7.638753 7.176486 11.125962 7.995032 34 H 2.505648 4.245132 3.222470 7.078888 3.802224 35 H 2.120499 4.264768 4.329349 9.791392 5.697407 36 H 3.491139 1.079139 2.201905 6.600940 2.930589 37 H 4.823590 2.746361 2.724096 4.583441 2.156593 38 H 6.860748 5.074175 4.646185 2.668948 3.401933 39 H 6.172981 5.872109 4.629517 2.672222 3.400721 40 H 3.766058 4.018090 2.680094 4.594768 2.145634 41 H 4.912630 7.164043 6.314292 9.796167 6.944126 42 H 7.637135 10.044967 9.628238 13.928003 10.617583 43 H 6.489800 8.735541 8.628644 13.577470 9.831194 44 H 3.388709 5.144306 4.978556 9.789884 6.072805 45 H 2.551544 3.919817 3.492073 8.027574 4.407925 46 H 2.761899 4.797044 4.202001 8.595469 5.104135 47 H 2.690943 4.481265 4.406083 9.456732 5.600095 48 H 3.434359 5.704385 5.410870 10.254697 6.538273 21 22 23 24 25 21 C 0.000000 22 C 1.383492 0.000000 23 C 2.406353 1.397498 0.000000 24 C 2.780739 2.417916 1.396680 0.000000 25 C 2.407954 2.782556 2.407467 1.384426 0.000000 26 C 8.019316 9.055749 9.010360 7.906578 6.701216 27 C 8.710500 9.615622 9.373249 8.157432 7.076273 28 C 10.091353 10.998860 10.737007 9.503051 8.444291 29 C 10.829481 11.836028 11.702425 10.525850 9.386747 30 C 10.289285 11.394095 11.422137 10.340361 9.114317 31 C 8.930611 10.057655 10.142535 9.109281 7.852510 32 H 7.749430 8.152410 7.828336 7.046124 6.584387 33 H 9.020454 9.952948 9.971672 9.051774 8.021475 34 H 5.125507 6.001162 5.830236 4.707134 3.532648 35 H 6.794630 8.060775 8.386949 7.530250 6.158532 36 H 2.929767 4.248308 5.263345 5.270038 4.273431 37 H 1.084304 2.132870 3.384544 3.864771 3.394583 38 H 2.146720 1.083865 2.151695 3.398611 3.866378 39 H 3.864615 3.398848 2.151074 1.083891 2.146636 40 H 3.387786 3.865478 3.390653 2.142954 1.082943 41 H 8.287062 9.077713 8.702497 7.432883 6.453003 42 H 11.907774 12.903727 12.742843 11.547052 10.429350 43 H 10.999775 12.156817 12.270327 11.237204 9.978933 44 H 7.031250 8.173453 8.474043 7.697726 6.475875 45 H 5.348910 6.434803 6.719076 5.995893 4.816072 46 H 6.457306 7.444346 7.323921 6.168060 4.938105 47 H 6.796066 7.952543 8.106787 7.141089 5.828476 48 H 7.839726 8.941863 8.942476 7.831449 6.549933 26 27 28 29 30 26 C 0.000000 27 C 1.391509 0.000000 28 C 2.401597 1.384197 0.000000 29 C 2.819021 2.426246 1.383714 0.000000 30 C 2.439824 2.785393 2.380327 1.389164 0.000000 31 C 1.392010 2.375722 2.716024 2.388280 1.381747 32 H 5.610678 5.564558 6.392876 7.182311 7.218710 33 H 3.042862 3.466600 3.851950 3.895255 3.512138 34 H 3.200685 3.615458 4.999264 5.878875 5.635954 35 H 2.748308 4.026681 4.977653 5.028496 4.073978 36 H 7.296286 8.323228 9.605016 10.016699 9.187002 37 H 8.319847 9.149926 10.514099 11.136740 10.472782 38 H 10.032849 10.637434 12.021006 12.827121 12.338923 39 H 8.129553 8.196737 9.492571 10.609995 10.565803 40 H 5.882709 6.142683 7.491810 8.486056 8.306045 41 H 2.144361 1.081191 2.145020 3.400266 3.866441 42 H 3.901632 3.398300 2.140406 1.082981 2.165444 43 H 3.404180 3.867981 3.379508 2.166294 1.083305 44 H 2.716242 3.950608 4.873581 4.923003 3.996221 45 H 3.453900 4.477145 5.691233 6.104853 5.400455 46 H 3.319656 3.664045 4.764161 5.476014 5.252558 47 H 4.012961 4.735911 5.661902 5.993697 5.440423 48 H 2.672773 3.195916 3.950536 4.277543 3.897298 31 32 33 34 35 31 C 0.000000 32 H 6.483343 0.000000 33 H 3.057624 4.158313 0.000000 34 H 4.434101 4.814646 4.817621 0.000000 35 H 2.805407 7.113664 4.799445 3.531314 0.000000 36 H 7.828284 8.693336 8.579211 5.281535 5.211984 37 H 9.094748 8.248863 9.229899 5.663273 6.806778 38 H 10.988806 8.919020 10.804341 7.026330 8.930794 39 H 9.408655 7.056771 9.295802 4.979305 8.067495 40 H 7.100047 6.210089 7.414770 2.736092 5.613410 41 H 3.363466 5.185360 4.005123 3.177912 4.516104 42 H 3.384168 7.959859 4.657626 6.930625 6.036722 43 H 2.129983 8.020444 4.065720 6.552368 4.538816 44 H 2.769876 5.161845 2.730981 3.613315 2.596939 45 H 4.082293 4.579030 3.808917 2.518384 3.044445 46 H 4.257042 7.273160 6.134984 2.688898 3.057134 47 H 4.448132 8.510639 6.798329 3.945765 2.526014 48 H 3.099002 7.810601 5.670131 3.788738 2.475735 36 37 38 39 40 36 H 0.000000 37 H 2.316511 0.000000 38 H 4.714132 2.460192 0.000000 39 H 6.282590 4.948595 4.291542 0.000000 40 H 4.739895 4.288357 4.949308 2.474932 0.000000 41 H 8.239583 8.838401 10.122083 7.367767 5.472403 42 H 11.080039 12.219616 13.899244 11.591119 9.509571 43 H 9.680729 11.097779 13.068640 11.517109 9.215048 44 H 6.042184 7.052469 8.982658 8.205709 6.031887 45 H 4.830520 5.465474 7.258695 6.560885 4.499894 46 H 5.806322 6.889478 8.470280 6.394798 4.055999 47 H 5.371205 6.979058 8.883681 7.559897 5.166756 48 H 6.700550 8.115991 9.931934 8.097679 5.709985 41 42 43 44 45 41 H 0.000000 42 H 4.279974 0.000000 43 H 4.949110 2.532308 0.000000 44 H 4.441496 5.919482 4.469509 0.000000 45 H 4.560107 7.160199 6.041404 1.774020 0.000000 46 H 3.500050 6.437401 6.087879 4.752686 4.375384 47 H 4.901056 6.914608 6.022450 4.939658 4.826644 48 H 3.547742 5.179188 4.598976 4.434874 4.737189 46 47 48 46 H 0.000000 47 H 1.776635 0.000000 48 H 1.771036 1.771528 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338124 0.0735387 0.0655847 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1579088391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.1168009889 Hartrees. 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-44707.chk" B after Tr= -0.000428 0.000169 -0.000140 Rot= 1.000000 -0.000004 -0.000003 0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827035 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008183 -0.000000718 0.000003775 2 9 -0.000006065 0.000003455 0.000000923 3 9 0.000006347 -0.000000063 -0.000003178 4 8 -0.000019553 0.000013261 -0.000009162 5 7 -0.000022412 -0.000011445 -0.000014575 6 7 -0.000006084 0.000028019 0.000001123 7 7 0.000026999 0.000012014 0.000008871 8 7 -0.000042196 -0.000007029 -0.000006794 9 7 0.000016734 -0.000001137 0.000018644 10 6 0.000003938 0.000001996 -0.000013416 11 6 -0.000005818 -0.000010315 0.000023125 12 6 0.000000760 0.000007376 -0.000006794 13 6 0.000009817 -0.000026239 -0.000009654 14 6 -0.000008847 -0.000008865 0.000008843 15 6 -0.000004265 -0.000004280 0.000007397 16 6 0.000016207 0.000000920 0.000005974 17 6 0.000023871 -0.000013077 -0.000008033 18 6 -0.000009725 0.000027271 0.000002346 19 6 -0.000041828 0.000004707 -0.000039267 20 6 0.000007109 0.000001720 -0.000010959 21 6 0.000008854 -0.000000616 0.000003618 22 6 0.000013604 0.000003793 -0.000003399 23 6 0.000011655 0.000001494 0.000000084 24 6 -0.000006606 0.000000490 0.000013635 25 6 0.000003055 -0.000007854 0.000008777 26 6 0.000005102 0.000010765 0.000009951 27 6 -0.000004484 -0.000001557 0.000002420 28 6 0.000000497 0.000001487 -0.000003431 29 6 -0.000002456 -0.000002072 -0.000002003 30 6 -0.000006948 -0.000000679 0.000006036 31 6 0.000002636 0.000005659 -0.000017050 32 1 0.000010499 0.000000115 -0.000003187 33 1 0.000004118 -0.000004349 0.000004244 34 1 0.000003321 -0.000005184 0.000006407 35 1 0.000010696 -0.000006790 0.000007913 36 1 -0.000002610 -0.000002431 -0.000009636 37 1 0.000002494 -0.000006972 0.000003009 38 1 -0.000003918 -0.000003243 0.000001223 39 1 -0.000006798 0.000005350 0.000002436 40 1 -0.000003229 -0.000001500 0.000008806 41 1 0.000004866 -0.000005620 0.000001036 42 1 0.000002605 0.000001185 -0.000001250 43 1 0.000000361 -0.000000472 0.000001630 44 1 0.000001216 0.000001949 0.000001884 45 1 -0.000010587 -0.000008423 0.000005053 46 1 0.000000195 -0.000001088 -0.000003416 47 1 0.000007178 0.000007832 -0.000001262 48 1 0.000001512 0.000001159 -0.000002718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042196 RMS 0.000010661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031177 RMS 0.000007077 Search for a local minimum. Step number 206 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 DE= 3.25D-08 DEPred=-4.56D-10 R=-7.13D+01 Trust test=-7.13D+01 RLast= 2.25D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00050 0.00219 0.00271 0.00318 Eigenvalues --- 0.00471 0.00549 0.00744 0.00962 0.01199 Eigenvalues --- 0.01345 0.01452 0.01599 0.01639 0.01705 Eigenvalues --- 0.01803 0.01899 0.01981 0.02062 0.02098 Eigenvalues --- 0.02153 0.02188 0.02195 0.02210 0.02269 Eigenvalues --- 0.02314 0.02408 0.02512 0.02546 0.02742 Eigenvalues --- 0.02889 0.03309 0.03516 0.03787 0.03949 Eigenvalues --- 0.04413 0.04512 0.04756 0.04960 0.05302 Eigenvalues --- 0.05500 0.05543 0.05876 0.06304 0.06765 Eigenvalues --- 0.06935 0.07863 0.08506 0.08724 0.10618 Eigenvalues --- 0.10776 0.12141 0.12916 0.13771 0.14361 Eigenvalues --- 0.14484 0.14616 0.14862 0.15137 0.15376 Eigenvalues --- 0.15575 0.15636 0.15863 0.15924 0.16208 Eigenvalues --- 0.16823 0.17479 0.18159 0.18998 0.19656 Eigenvalues --- 0.20202 0.20838 0.21101 0.21631 0.21738 Eigenvalues --- 0.22056 0.22501 0.22589 0.22929 0.23133 Eigenvalues --- 0.23284 0.23693 0.24576 0.24889 0.25749 Eigenvalues --- 0.26144 0.27402 0.27829 0.28773 0.29402 Eigenvalues --- 0.30688 0.31072 0.32375 0.32502 0.33202 Eigenvalues --- 0.33674 0.33854 0.34343 0.34577 0.34949 Eigenvalues --- 0.35320 0.35414 0.35568 0.35654 0.35732 Eigenvalues --- 0.35869 0.36076 0.36304 0.36669 0.36967 Eigenvalues --- 0.37619 0.37778 0.38234 0.39150 0.39495 Eigenvalues --- 0.40078 0.40771 0.41173 0.42552 0.42900 Eigenvalues --- 0.43942 0.44042 0.45091 0.46542 0.46706 Eigenvalues --- 0.47199 0.48206 0.48402 0.50227 0.51043 Eigenvalues --- 0.51220 0.51946 0.53148 0.55038 0.57868 Eigenvalues --- 0.62607 0.63410 1.28416 Eigenvalue 1 is 9.19D-09 Eigenvector: D56 D14 D55 D54 D59 1 0.21552 0.20522 0.19503 0.18177 0.17111 D36 D16 D2 D13 D15 1 -0.16456 0.16040 0.15773 0.15651 0.15625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-6.53937472D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. 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=T Rises=F RFO-DIIS coefs: 0.07014 0.76243 0.12933 0.03810 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00043751 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 -0.00001 0.00000 -0.00001 -0.00001 3.28310 R2 3.25238 -0.00001 -0.00002 0.00001 -0.00001 3.25237 R3 2.56798 0.00001 0.00001 0.00001 0.00002 2.56800 R4 2.53435 0.00001 0.00001 0.00000 0.00001 2.53436 R5 2.65101 -0.00002 -0.00006 -0.00001 -0.00007 2.65094 R6 1.84003 0.00001 0.00002 0.00000 0.00002 1.84004 R7 2.55412 0.00001 0.00002 -0.00002 -0.00000 2.55412 R8 2.54572 -0.00000 -0.00002 -0.00000 -0.00002 2.54570 R9 2.72664 0.00002 0.00002 0.00001 0.00003 2.72667 R10 2.48935 0.00001 0.00001 0.00000 0.00002 2.48937 R11 2.56829 -0.00002 -0.00003 -0.00000 -0.00003 2.56827 R12 2.48543 0.00002 0.00003 -0.00000 0.00003 2.48546 R13 2.45426 -0.00003 -0.00004 -0.00001 -0.00005 2.45420 R14 2.60923 -0.00001 -0.00002 0.00000 -0.00002 2.60921 R15 2.18565 0.00002 0.00002 -0.00000 0.00002 2.18567 R16 2.04179 0.00001 0.00002 0.00001 0.00002 2.04181 R17 2.04207 -0.00001 -0.00001 -0.00001 -0.00003 2.04204 R18 2.93051 0.00002 0.00007 0.00000 0.00007 2.93058 R19 2.06058 -0.00000 0.00000 0.00000 0.00000 2.06058 R20 2.05878 0.00001 0.00002 0.00001 0.00003 2.05881 R21 2.95057 0.00001 0.00000 0.00001 0.00001 2.95058 R22 2.87827 0.00001 0.00002 0.00000 0.00002 2.87829 R23 2.89798 -0.00000 -0.00001 0.00000 -0.00001 2.89797 R24 2.84361 -0.00001 -0.00002 0.00000 -0.00001 2.84359 R25 2.06388 -0.00001 -0.00003 -0.00001 -0.00004 2.06384 R26 2.06136 -0.00000 0.00000 -0.00000 0.00000 2.06136 R27 2.06394 -0.00001 -0.00003 -0.00001 -0.00004 2.06391 R28 2.06257 0.00000 0.00001 0.00000 0.00001 2.06258 R29 2.57715 -0.00003 -0.00004 -0.00000 -0.00004 2.57711 R30 2.03928 -0.00001 -0.00001 -0.00000 -0.00001 2.03926 R31 2.78285 0.00001 0.00001 0.00000 0.00001 2.78286 R32 2.71128 -0.00003 -0.00008 0.00001 -0.00007 2.71121 R33 2.64193 0.00001 0.00001 0.00000 0.00002 2.64195 R34 2.64079 -0.00001 -0.00002 0.00000 -0.00002 2.64077 R35 2.61442 -0.00001 -0.00001 -0.00000 -0.00001 2.61441 R36 2.04904 -0.00000 -0.00001 -0.00000 -0.00001 2.04903 R37 2.64089 -0.00002 -0.00002 0.00000 -0.00002 2.64086 R38 2.04821 0.00000 0.00000 0.00001 0.00001 2.04822 R39 2.63934 -0.00002 -0.00005 -0.00000 -0.00005 2.63929 R40 2.61619 -0.00001 -0.00002 -0.00001 -0.00002 2.61616 R41 2.04826 -0.00001 -0.00002 -0.00000 -0.00002 2.04823 R42 2.04647 -0.00001 -0.00002 -0.00001 -0.00003 2.04644 R43 2.62957 0.00001 0.00001 0.00000 0.00001 2.62958 R44 2.63052 0.00001 0.00002 0.00000 0.00002 2.63054 R45 2.61575 0.00001 0.00002 0.00000 0.00002 2.61577 R46 2.04315 0.00001 0.00002 0.00001 0.00002 2.04318 R47 2.61484 0.00000 0.00000 0.00002 0.00002 2.61486 R48 2.62514 0.00000 0.00001 0.00002 0.00003 2.62517 R49 2.04654 0.00000 0.00001 0.00000 0.00001 2.04655 R50 2.61112 -0.00001 -0.00002 0.00000 -0.00001 2.61111 R51 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55984 -0.00000 -0.00001 -0.00000 -0.00001 1.55983 A2 1.87126 0.00001 0.00004 -0.00000 0.00004 1.87130 A3 1.91145 -0.00003 -0.00006 -0.00001 -0.00007 1.91138 A4 2.10243 0.00002 0.00005 0.00002 0.00007 2.10250 A5 2.26615 0.00001 0.00001 -0.00001 -0.00000 2.26615 A6 1.78732 0.00002 0.00003 0.00001 0.00005 1.78737 A7 1.78770 -0.00001 -0.00003 -0.00001 -0.00004 1.78766 A8 1.96256 0.00001 0.00003 0.00001 0.00005 1.96261 A9 2.00995 -0.00000 0.00000 -0.00001 -0.00001 2.00994 A10 2.12362 0.00001 0.00003 0.00001 0.00004 2.12366 A11 2.14960 -0.00000 -0.00003 -0.00001 -0.00004 2.14956 A12 1.92829 0.00002 0.00006 0.00001 0.00007 1.92836 A13 2.14305 -0.00001 -0.00002 -0.00002 -0.00004 2.14301 A14 2.21184 -0.00001 -0.00003 0.00001 -0.00003 2.21181 A15 1.95290 0.00001 0.00001 0.00001 0.00002 1.95292 A16 1.91095 -0.00001 -0.00001 0.00000 -0.00001 1.91094 A17 1.85392 0.00000 0.00005 0.00002 0.00007 1.85399 A18 1.92477 -0.00000 0.00002 0.00000 0.00002 1.92479 A19 1.91810 -0.00001 -0.00004 -0.00004 -0.00008 1.91802 A20 1.90139 0.00000 -0.00003 0.00001 -0.00003 1.90136 A21 1.91805 0.00000 0.00001 -0.00003 -0.00002 1.91803 A22 1.92543 -0.00000 -0.00001 0.00003 0.00002 1.92545 A23 1.86601 -0.00000 0.00000 0.00001 0.00002 1.86603 A24 1.91942 -0.00000 -0.00002 -0.00001 -0.00002 1.91940 A25 1.90639 -0.00000 -0.00002 -0.00001 -0.00003 1.90637 A26 1.92780 0.00001 0.00003 0.00001 0.00003 1.92783 A27 1.93839 -0.00001 -0.00001 -0.00001 -0.00002 1.93837 A28 1.92821 0.00001 0.00007 0.00001 0.00008 1.92829 A29 1.88526 -0.00000 -0.00002 -0.00003 -0.00005 1.88520 A30 1.91050 0.00000 0.00001 -0.00002 -0.00001 1.91049 A31 1.90815 0.00000 0.00000 0.00002 0.00002 1.90817 A32 1.89253 -0.00001 -0.00005 0.00003 -0.00002 1.89251 A33 1.91396 0.00001 0.00003 -0.00002 0.00001 1.91397 A34 1.93146 -0.00000 -0.00001 0.00000 -0.00001 1.93145 A35 1.93000 -0.00000 -0.00001 -0.00001 -0.00002 1.92999 A36 1.90148 0.00000 0.00001 0.00002 0.00003 1.90151 A37 1.89360 -0.00000 -0.00002 -0.00000 -0.00002 1.89358 A38 1.89263 0.00000 -0.00000 0.00001 0.00001 1.89264 A39 1.98379 -0.00001 -0.00002 0.00000 -0.00002 1.98377 A40 2.13785 -0.00000 -0.00004 0.00001 -0.00003 2.13781 A41 2.16141 0.00001 0.00006 -0.00001 0.00005 2.16147 A42 1.92860 0.00000 0.00001 0.00001 0.00002 1.92862 A43 2.11519 -0.00001 -0.00005 0.00001 -0.00004 2.11515 A44 2.23914 0.00000 0.00004 -0.00002 0.00002 2.23916 A45 1.98990 -0.00001 -0.00002 -0.00001 -0.00004 1.98986 A46 2.08297 0.00001 0.00005 0.00000 0.00005 2.08302 A47 2.21026 -0.00000 -0.00003 0.00001 -0.00002 2.21024 A48 2.11538 0.00000 -0.00000 0.00001 0.00000 2.11538 A49 2.09189 0.00001 0.00003 -0.00000 0.00003 2.09192 A50 2.07592 -0.00001 -0.00003 -0.00001 -0.00004 2.07588 A51 2.10802 0.00000 0.00002 0.00000 0.00002 2.10804 A52 2.09620 0.00000 0.00002 0.00000 0.00003 2.09622 A53 2.07878 -0.00001 -0.00004 -0.00001 -0.00004 2.07874 A54 2.09143 -0.00000 -0.00001 -0.00001 -0.00001 2.09142 A55 2.10214 -0.00000 -0.00001 0.00000 -0.00001 2.10213 A56 2.08957 0.00000 0.00002 0.00000 0.00002 2.08960 A57 2.09405 -0.00001 -0.00003 -0.00001 -0.00004 2.09401 A58 2.09747 0.00000 0.00003 0.00000 0.00003 2.09750 A59 2.09166 0.00000 -0.00000 0.00001 0.00001 2.09167 A60 2.09289 0.00000 0.00001 -0.00000 0.00001 2.09290 A61 2.08972 -0.00000 0.00001 0.00000 0.00001 2.08974 A62 2.10057 -0.00000 -0.00002 0.00000 -0.00002 2.10055 A63 2.10639 0.00000 0.00001 0.00000 0.00002 2.10640 A64 2.08101 -0.00000 -0.00001 -0.00000 -0.00001 2.08099 A65 2.09578 -0.00000 0.00000 -0.00000 -0.00000 2.09578 A66 2.10510 -0.00001 -0.00001 -0.00001 -0.00002 2.10508 A67 2.13231 0.00001 0.00003 0.00000 0.00003 2.13234 A68 2.04532 -0.00000 -0.00001 0.00001 -0.00001 2.04531 A69 2.09118 0.00000 0.00000 -0.00000 0.00000 2.09118 A70 2.09000 0.00000 0.00001 0.00001 0.00002 2.09002 A71 2.10195 -0.00000 -0.00001 -0.00001 -0.00002 2.10193 A72 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 A73 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 A74 2.13734 -0.00000 -0.00000 -0.00000 -0.00000 2.13734 A75 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 A76 2.09258 -0.00000 -0.00001 -0.00001 -0.00002 2.09256 A77 2.12620 0.00000 0.00001 0.00001 0.00002 2.12622 A78 2.07805 0.00000 -0.00000 -0.00001 -0.00001 2.07804 A79 2.12717 0.00000 0.00001 0.00002 0.00003 2.12720 A80 2.07796 -0.00000 -0.00001 -0.00001 -0.00002 2.07794 A81 2.07980 0.00000 -0.00001 0.00001 -0.00000 2.07980 A82 2.05327 -0.00001 -0.00001 -0.00001 -0.00001 2.05326 A83 2.15008 0.00000 0.00001 0.00000 0.00001 2.15009 A84 3.13962 -0.00001 -0.00010 -0.00003 -0.00013 3.13948 A85 3.14474 -0.00001 -0.00020 0.00002 -0.00018 3.14457 D1 -0.00089 -0.00000 0.00001 -0.00000 0.00000 -0.00088 D2 3.12351 -0.00000 -0.00015 0.00003 -0.00012 3.12339 D3 0.00775 0.00000 0.00010 -0.00000 0.00009 0.00785 D4 -3.11170 0.00000 0.00012 0.00001 0.00013 -3.11157 D5 1.15841 0.00000 -0.00009 -0.00003 -0.00012 1.15829 D6 -0.96089 0.00000 -0.00007 -0.00002 -0.00009 -0.96098 D7 -3.05772 -0.00000 -0.00010 -0.00005 -0.00015 -3.05788 D8 0.00908 -0.00001 -0.00010 -0.00002 -0.00012 0.00896 D9 3.07351 -0.00001 -0.00015 -0.00001 -0.00015 3.07336 D10 -0.01119 0.00001 0.00007 0.00001 0.00008 -0.01112 D11 3.13155 0.00000 -0.00001 0.00003 0.00002 3.13157 D12 -3.06614 0.00000 0.00012 -0.00000 0.00011 -3.06603 D13 0.07660 -0.00000 0.00004 0.00002 0.00006 0.07666 D14 -1.59036 -0.00000 -0.00018 -0.00002 -0.00020 -1.59056 D15 2.55338 -0.00000 -0.00020 -0.00003 -0.00023 2.55315 D16 0.50281 -0.00000 -0.00019 -0.00005 -0.00023 0.50258 D17 1.45647 0.00000 -0.00024 -0.00001 -0.00025 1.45622 D18 -0.68298 -0.00000 -0.00026 -0.00002 -0.00028 -0.68326 D19 -2.73354 -0.00000 -0.00024 -0.00004 -0.00028 -2.73383 D20 -0.00440 0.00001 0.00010 0.00002 0.00013 -0.00428 D21 3.13058 0.00001 0.00014 -0.00000 0.00014 3.13072 D22 -0.00201 -0.00000 -0.00006 -0.00002 -0.00008 -0.00209 D23 -3.13688 -0.00000 -0.00010 0.00000 -0.00010 -3.13698 D24 0.00781 -0.00000 -0.00001 0.00001 0.00000 0.00782 D25 -3.13499 0.00000 0.00008 -0.00002 0.00006 -3.13493 D26 -0.00624 -0.00000 -0.00011 0.00001 -0.00010 -0.00634 D27 -3.13037 -0.00000 0.00006 -0.00003 0.00003 -3.13034 D28 0.01257 0.00001 0.00019 -0.00001 0.00018 0.01275 D29 -3.13989 0.00000 0.00000 -0.00003 -0.00003 -3.13992 D30 0.88866 0.00000 -0.00037 0.00007 -0.00030 0.88836 D31 3.01155 -0.00000 -0.00038 0.00008 -0.00030 3.01125 D32 -1.15331 0.00000 -0.00037 0.00008 -0.00029 -1.15360 D33 3.02021 0.00000 -0.00036 0.00008 -0.00028 3.01993 D34 -1.14008 -0.00000 -0.00037 0.00009 -0.00028 -1.14036 D35 0.97824 0.00000 -0.00036 0.00009 -0.00027 0.97797 D36 -1.16651 -0.00000 -0.00041 0.00007 -0.00035 -1.16685 D37 0.95639 -0.00001 -0.00043 0.00007 -0.00035 0.95604 D38 3.07471 -0.00000 -0.00042 0.00007 -0.00034 3.07437 D39 -1.01724 -0.00000 -0.00018 0.00004 -0.00015 -1.01739 D40 1.10623 0.00000 -0.00013 0.00002 -0.00012 1.10611 D41 -3.10959 0.00000 -0.00017 0.00004 -0.00013 -3.10971 D42 -3.13573 -0.00000 -0.00018 0.00007 -0.00012 -3.13585 D43 -1.01226 0.00000 -0.00014 0.00005 -0.00009 -1.01235 D44 1.05511 -0.00000 -0.00017 0.00007 -0.00010 1.05501 D45 1.04199 -0.00000 -0.00017 0.00007 -0.00010 1.04189 D46 -3.11773 0.00000 -0.00012 0.00005 -0.00007 -3.11779 D47 -1.05036 -0.00000 -0.00015 0.00008 -0.00008 -1.05044 D48 -0.03165 0.00000 0.00017 0.00002 0.00019 -0.03146 D49 -3.13954 -0.00000 -0.00000 0.00000 -0.00000 -3.13955 D50 2.04298 0.00000 0.00018 -0.00002 0.00016 2.04314 D51 -1.06491 0.00000 0.00000 -0.00003 -0.00003 -1.06494 D52 -2.12697 0.00000 0.00017 -0.00003 0.00014 -2.12683 D53 1.04832 0.00000 -0.00001 -0.00004 -0.00005 1.04827 D54 0.99087 0.00000 0.00004 -0.00004 0.00000 0.99088 D55 3.08904 0.00000 0.00007 -0.00003 0.00004 3.08908 D56 -1.09660 0.00000 0.00005 -0.00002 0.00003 -1.09657 D57 -1.14291 -0.00000 -0.00004 -0.00004 -0.00008 -1.14299 D58 0.95525 -0.00000 -0.00002 -0.00002 -0.00004 0.95521 D59 3.05280 -0.00000 -0.00004 -0.00002 -0.00005 3.05275 D60 3.06954 0.00000 0.00001 -0.00007 -0.00006 3.06948 D61 -1.11548 0.00000 0.00003 -0.00006 -0.00002 -1.11550 D62 0.98207 0.00000 0.00002 -0.00005 -0.00003 0.98203 D63 2.39154 0.00000 0.00057 0.00004 0.00061 2.39215 D64 -0.76902 0.00000 0.00039 0.00008 0.00048 -0.76855 D65 -1.75179 0.00000 0.00061 0.00003 0.00064 -1.75115 D66 1.37084 -0.00000 0.00043 0.00007 0.00050 1.37134 D67 0.32861 0.00000 0.00059 0.00005 0.00064 0.32926 D68 -2.83195 -0.00000 0.00041 0.00009 0.00051 -2.83144 D69 -0.01297 -0.00001 -0.00018 0.00001 -0.00017 -0.01314 D70 3.14044 -0.00000 0.00002 0.00003 0.00005 3.14049 D71 3.10450 -0.00001 -0.00021 -0.00001 -0.00021 3.10428 D72 -0.02529 0.00000 -0.00001 0.00002 0.00001 -0.02528 D73 2.85378 0.00000 -0.00012 -0.00005 -0.00017 2.85361 D74 -0.28868 0.00000 -0.00021 -0.00007 -0.00028 -0.28896 D75 -0.30019 -0.00000 -0.00033 -0.00008 -0.00041 -0.30060 D76 2.84054 -0.00001 -0.00042 -0.00009 -0.00051 2.84003 D77 3.12821 -0.00000 -0.00010 -0.00003 -0.00013 3.12808 D78 -0.03434 0.00000 0.00001 -0.00001 0.00000 -0.03434 D79 -0.01253 0.00000 -0.00001 -0.00002 -0.00003 -0.01255 D80 3.10811 0.00000 0.00010 0.00000 0.00010 3.10821 D81 -3.13137 0.00000 0.00008 0.00001 0.00009 -3.13128 D82 0.00509 0.00000 0.00006 0.00002 0.00008 0.00517 D83 0.00938 -0.00000 -0.00001 -0.00000 -0.00001 0.00936 D84 -3.13735 -0.00000 -0.00003 0.00001 -0.00002 -3.13737 D85 0.00666 -0.00000 0.00000 0.00003 0.00003 0.00669 D86 3.13832 0.00000 0.00012 0.00004 0.00017 3.13849 D87 -3.11418 -0.00000 -0.00010 0.00000 -0.00010 -3.11428 D88 0.01748 0.00000 0.00002 0.00002 0.00003 0.01751 D89 3.14104 0.00000 0.00007 0.00001 0.00008 3.14112 D90 0.00248 0.00000 0.00002 -0.00001 0.00002 0.00250 D91 0.00931 -0.00000 -0.00005 -0.00001 -0.00005 0.00926 D92 -3.12925 -0.00000 -0.00010 -0.00002 -0.00012 -3.12937 D93 3.13905 -0.00000 -0.00009 -0.00003 -0.00012 3.13893 D94 -0.00097 -0.00000 -0.00008 -0.00004 -0.00012 -0.00109 D95 -0.00558 -0.00000 -0.00004 -0.00002 -0.00006 -0.00564 D96 3.13758 -0.00000 -0.00003 -0.00003 -0.00006 3.13753 D97 -0.00042 0.00000 0.00004 0.00002 0.00006 -0.00037 D98 -3.13684 0.00000 0.00005 0.00001 0.00007 -3.13677 D99 3.13959 0.00000 0.00003 0.00003 0.00006 3.13964 D100 0.00317 0.00000 0.00004 0.00002 0.00007 0.00324 D101 -3.11091 -0.00000 -0.00011 0.00001 -0.00010 -3.11102 D102 0.01933 -0.00000 -0.00008 -0.00003 -0.00011 0.01923 D103 -0.00139 0.00000 0.00006 0.00002 0.00008 -0.00131 D104 3.12886 0.00000 0.00009 -0.00001 0.00007 3.12893 D105 -0.02435 0.00000 0.00010 0.00000 0.00010 -0.02425 D106 3.10832 0.00000 0.00014 0.00001 0.00015 3.10847 D107 -3.13334 -0.00000 -0.00007 -0.00001 -0.00009 -3.13342 D108 -0.00067 -0.00000 -0.00003 -0.00001 -0.00004 -0.00070 D109 -3.14074 -0.00000 -0.00005 -0.00001 -0.00006 -3.14080 D110 0.00253 -0.00000 -0.00006 -0.00002 -0.00008 0.00245 D111 0.01228 -0.00000 -0.00008 0.00002 -0.00006 0.01222 D112 -3.12764 -0.00000 -0.00009 0.00002 -0.00007 -3.12772 D113 -3.14143 0.00000 0.00002 -0.00001 0.00001 -3.14142 D114 -0.00175 -0.00000 -0.00002 -0.00003 -0.00005 -0.00180 D115 -0.00151 0.00000 0.00003 0.00000 0.00003 -0.00148 D116 3.13817 -0.00000 -0.00001 -0.00003 -0.00004 3.13814 D117 -0.00055 0.00000 0.00000 0.00001 0.00001 -0.00054 D118 3.14123 -0.00000 -0.00000 -0.00002 -0.00002 3.14121 D119 -3.14020 0.00000 0.00004 0.00004 0.00008 -3.14012 D120 0.00158 0.00000 0.00004 0.00001 0.00005 0.00163 D121 3.13445 -0.00000 0.00004 -0.00000 0.00004 3.13449 D122 0.00166 -0.00000 -0.00000 -0.00001 -0.00001 0.00165 D123 -0.00732 0.00000 0.00005 0.00002 0.00007 -0.00725 D124 -3.14012 0.00000 0.00000 0.00002 0.00003 -3.14010 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.002527 0.000006 NO RMS Displacement 0.000438 0.000004 NO Predicted change in Energy=-3.269612D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003763 7.876504 6.631053 2 9 0 -2.037036 10.798886 2.859994 3 9 0 2.342115 9.517138 -0.057504 4 8 0 1.068457 8.393953 4.422419 5 7 0 1.132570 11.116083 5.112495 6 7 0 2.111759 10.809786 5.992350 7 7 0 2.806335 12.410036 4.556549 8 7 0 -0.505622 7.375484 6.475062 9 7 0 3.789803 4.382529 12.017842 10 6 0 3.088148 11.611756 5.619749 11 6 0 1.571641 12.064829 4.262879 12 6 0 -0.112460 10.386859 5.120466 13 6 0 -0.073865 9.166298 4.164584 14 6 0 -1.363304 8.304937 4.347110 15 6 0 -1.347203 7.085008 3.417993 16 6 0 -1.492562 7.846408 5.774472 17 6 0 -2.215705 7.206521 8.006627 18 6 0 -0.890223 7.013143 7.750687 19 6 0 3.003196 4.831798 11.298715 20 6 0 0.112374 6.461280 8.677441 21 6 0 -0.129289 6.399650 10.053076 22 6 0 0.812329 5.864847 10.914104 23 6 0 2.024208 5.386516 10.408622 24 6 0 2.280073 5.453425 9.037238 25 6 0 1.330244 5.986868 8.182919 26 6 0 0.038782 9.658071 2.727442 27 6 0 1.155027 9.346353 1.957288 28 6 0 1.257161 9.832169 0.665167 29 6 0 0.283197 10.631431 0.093093 30 6 0 -0.835656 10.950767 0.852047 31 6 0 -0.934583 10.461717 2.140554 32 1 0 4.037408 11.627699 6.135587 33 1 0 0.962235 12.462145 3.463837 34 1 0 0.964580 8.014117 5.312949 35 1 0 -2.224867 8.931419 4.106290 36 1 0 -2.763565 6.975495 8.907184 37 1 0 -1.054815 6.790701 10.460733 38 1 0 0.620441 5.822407 11.980008 39 1 0 3.222148 5.085379 8.647584 40 1 0 1.524012 6.035948 7.118596 41 1 0 1.942024 8.734664 2.376181 42 1 0 0.407256 10.991425 -0.920746 43 1 0 -1.632922 11.572174 0.462477 44 1 0 -0.928017 11.056478 4.845744 45 1 0 -0.261503 10.050172 6.145839 46 1 0 -0.449576 6.493777 3.604029 47 1 0 -2.225810 6.459055 3.588502 48 1 0 -1.344535 7.398902 2.372634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867830 0.000000 3 F 8.718193 5.415869 0.000000 4 O 4.661416 4.227170 4.790977 0.000000 5 N 5.469017 3.901381 5.545134 2.808969 0.000000 6 N 5.931328 5.198487 6.190698 3.064215 1.351582 7 N 7.655959 5.378879 5.465697 4.378028 2.187436 8 N 2.552658 5.208995 7.441150 2.779991 4.304921 9 N 9.347615 12.609039 13.201288 9.010422 10.004272 10 C 7.217078 5.877458 6.097146 3.983341 2.080212 11 C 6.639627 4.073481 5.074452 3.708635 1.347127 12 C 4.116235 2.997247 5.795923 2.419403 1.442890 13 C 4.041206 2.867288 4.877097 1.402817 2.481065 14 C 2.844478 2.980807 5.882193 2.434555 3.836371 15 C 3.700596 3.818393 5.621868 2.925341 5.026945 16 C 1.737344 4.184228 7.176910 2.947317 4.245033 17 C 1.721081 6.278921 9.546879 5.004225 5.905220 18 C 2.542837 6.290143 8.813957 4.101272 5.280707 19 C 8.193953 11.498787 12.302567 7.982206 9.014478 20 C 3.987590 7.568189 9.518891 4.770172 5.951204 21 C 4.706797 8.644837 10.865100 6.092302 6.945961 22 C 6.078968 9.865714 11.664290 6.971654 7.831776 23 C 6.763916 10.137516 11.256238 6.767035 7.853147 24 C 6.291261 9.239574 9.961523 5.604576 6.984702 25 C 4.976206 7.926388 9.021711 4.472578 5.981256 26 C 5.260156 2.372351 3.616784 2.351844 3.001774 27 C 6.426513 3.621325 2.344725 2.644131 3.617703 28 C 7.587615 4.074744 1.341127 4.027532 4.630624 29 C 7.819121 3.614867 2.345948 4.936193 5.113777 30 C 6.895556 2.344831 3.602888 4.786491 4.696026 31 C 5.579374 1.358926 4.057147 3.673517 3.678825 32 H 7.993437 6.950921 6.758910 4.712401 3.121947 33 H 6.840212 3.482338 4.793431 4.180951 2.135174 34 H 4.183788 4.773010 5.744427 0.973709 3.112972 35 H 2.844987 2.252991 6.207864 3.351835 4.130083 36 H 2.459733 7.191292 10.625138 6.067087 6.835496 37 H 4.432135 8.648789 11.384459 6.598480 7.217842 38 H 6.779785 10.723907 12.708930 7.995669 8.686082 39 H 7.114685 9.685008 9.807829 5.782479 7.296066 40 H 4.911832 7.314530 8.017755 3.610692 5.475897 41 H 6.580364 4.508659 2.587501 2.250842 3.716690 42 H 8.852540 4.506177 2.581160 5.977747 6.077962 43 H 7.320418 2.551347 4.504939 5.751494 5.429423 44 H 4.196222 2.288991 6.091402 3.354721 2.078636 45 H 3.532741 3.809182 6.748660 2.735331 2.036518 46 H 4.195078 4.648396 5.508274 2.566098 5.113156 47 H 3.445503 4.404599 6.596300 3.910427 5.940469 48 H 4.595135 3.503850 4.897335 3.318776 5.240259 6 7 8 9 10 6 N 0.000000 7 N 2.259371 0.000000 8 N 4.344897 6.324275 0.000000 9 N 8.968390 11.003589 7.624361 0.000000 10 C 1.317316 1.359067 5.620742 9.679340 0.000000 11 C 2.204071 1.315248 5.585582 11.139005 2.084746 12 C 2.426149 3.595916 3.325340 9.942506 3.463170 13 C 3.289185 4.355574 2.954951 9.974269 4.253951 14 C 4.588806 5.855048 2.475415 10.038921 5.689471 15 C 5.697869 6.848657 3.184070 10.375434 6.709062 16 C 4.671211 6.386748 1.298709 8.881526 5.931668 17 C 5.980617 8.012521 2.301874 7.754412 7.296173 18 C 5.149577 7.279664 1.380735 6.857944 6.443258 19 C 8.042917 10.145208 6.484580 1.156606 8.844530 20 C 5.487874 7.721844 2.463364 5.385441 6.688207 21 C 6.400085 8.657623 3.727743 4.825802 7.561239 22 C 7.096803 9.339918 4.870741 3.504405 8.138582 23 C 6.994497 9.175419 5.082217 2.591313 7.925836 24 C 6.163625 8.291438 4.244898 3.508576 7.089234 25 C 5.354428 7.522399 2.866258 4.830111 6.426463 26 C 4.035258 4.310254 4.421678 11.323120 4.634755 27 C 4.397578 4.343861 5.201188 11.523729 4.720447 28 C 5.483152 4.918149 6.549625 12.845080 5.573807 29 C 6.178728 5.426978 7.207839 13.912034 6.274767 30 C 5.927043 5.396007 6.671571 13.755421 6.210002 31 C 4.923179 4.860807 5.338239 12.523465 5.441485 32 H 2.097051 2.149640 6.231829 9.335669 1.080480 33 H 3.231884 2.144164 6.090665 12.101502 3.144937 34 H 3.097317 4.825795 1.979862 8.131784 4.188874 35 H 5.088400 6.133229 3.314788 10.929836 6.140268 36 H 6.853235 8.915495 3.342681 7.703655 8.157493 37 H 6.793135 9.019135 4.065607 5.629761 7.990109 38 H 7.934105 10.162811 5.829623 3.481313 8.947571 39 H 6.407189 8.400004 4.884742 3.489251 7.195786 40 H 4.939981 6.988379 2.515534 5.645371 5.981864 41 H 4.172723 4.359976 4.963785 10.738575 4.484639 42 H 7.122445 6.145633 8.282895 14.917312 7.095778 43 H 6.721857 6.096756 7.418503 14.650031 6.991961 44 H 3.258190 3.982604 4.047568 10.873749 4.127590 45 H 2.496586 4.184068 2.705908 9.111294 3.733025 46 H 5.558098 6.819851 3.003894 9.655152 6.540056 47 H 6.597109 7.853264 3.482975 10.561881 7.675574 48 H 6.056603 6.863721 4.187390 11.335342 6.923913 11 12 13 14 15 11 C 0.000000 12 C 2.527298 0.000000 13 C 3.334492 1.550797 0.000000 14 C 4.770512 2.548938 1.561381 0.000000 15 C 5.833704 3.914745 2.551579 1.533541 0.000000 16 C 5.428566 2.964169 2.519236 1.504765 2.480697 17 C 7.208523 4.782062 4.815548 3.914738 4.671684 18 C 6.614009 4.347980 4.261766 3.671086 4.357319 19 C 10.191619 8.873375 8.896743 8.913688 9.279478 20 C 7.281317 5.302150 5.264759 4.932389 5.493741 21 C 8.277306 6.342615 6.506286 6.140925 6.780661 22 C 9.124425 7.407434 7.565775 7.335723 7.895825 23 C 9.087070 7.585076 7.594516 7.532221 7.944821 24 C 8.185783 6.738255 6.562713 6.588066 6.884410 25 C 7.236477 5.551570 5.312938 5.228965 5.574868 26 C 3.240325 2.506106 1.523124 2.533800 3.003077 27 C 3.588792 3.562986 2.532735 3.624609 3.675390 28 C 4.245845 4.693957 3.802753 4.770323 4.680562 29 C 4.593672 5.048845 4.341790 5.120567 5.127405 30 C 4.320878 4.365822 3.838952 4.415234 4.667960 31 C 3.654503 3.092146 2.552576 3.115187 3.633768 32 H 3.126999 4.448770 5.181304 6.588405 7.550854 33 H 1.080603 2.864647 3.525217 4.844655 5.852282 34 H 4.228408 2.612847 1.929930 2.537019 3.130246 35 H 4.925064 2.758464 2.164573 1.092138 2.157147 36 H 8.140326 5.744998 5.875914 4.952012 5.670035 37 H 8.551497 6.506830 6.800531 6.305907 7.054949 38 H 9.971294 8.271921 8.529040 8.267970 8.875465 39 H 8.406101 7.187897 6.900354 7.063002 7.226763 40 H 6.671192 5.059743 4.591132 4.600657 4.799882 41 H 3.845362 3.805490 2.729194 3.872263 3.824363 42 H 5.420144 6.093591 5.424311 6.172715 6.096137 43 H 4.995496 5.041194 4.682360 5.083100 5.380648 44 H 2.757680 1.090410 2.183194 2.830033 4.241081 45 H 3.311314 1.089478 2.177571 2.737743 4.172780 46 H 5.962887 4.191577 2.756401 2.160410 1.090824 47 H 6.804419 4.716016 3.505980 2.174094 1.092172 48 H 5.817902 4.242225 2.819463 2.172512 1.091472 16 17 18 19 20 16 C 0.000000 17 C 2.432058 0.000000 18 C 2.227681 1.363745 0.000000 19 C 7.734143 6.611662 5.701358 0.000000 20 C 3.594666 2.534822 1.472626 4.228846 0.000000 21 C 4.717846 3.031851 2.501278 3.717827 1.398060 22 C 5.971174 4.407097 3.771536 2.452552 2.418333 23 C 6.316176 5.201813 4.266667 1.434711 2.794140 24 C 5.532159 4.934321 3.760148 2.454304 2.417467 25 C 4.150510 3.753982 2.484057 3.720369 1.397435 26 C 3.861545 6.242004 5.752537 10.273626 6.754804 27 C 4.881645 7.248118 6.571939 10.538463 7.387234 28 C 6.132636 8.535331 7.922295 11.879592 8.767552 29 C 6.571738 8.977669 8.550302 12.907366 9.545175 30 C 5.856521 8.192187 7.943493 12.700844 9.071441 31 C 4.511823 6.829963 6.585455 11.448756 7.735019 32 H 6.708884 7.883465 6.941486 8.597195 6.968415 33 H 5.715775 7.639230 7.176371 11.125333 7.994643 34 H 2.505729 4.245271 3.222547 7.079019 3.802284 35 H 2.120461 4.264738 4.329282 9.791349 5.697342 36 H 3.491106 1.079132 2.201888 6.600787 2.930567 37 H 4.823607 2.746490 2.724137 4.583335 2.156613 38 H 6.860760 5.074174 4.646194 2.668893 3.401947 39 H 6.173050 5.871994 4.629503 2.672217 3.400690 40 H 3.766186 4.018000 2.680109 4.594709 2.145606 41 H 4.912613 7.164067 6.314315 9.796431 6.944190 42 H 7.637172 10.045070 9.628288 13.928214 10.617644 43 H 6.489864 8.735718 8.628694 13.577567 9.831222 44 H 3.389070 5.145045 4.978822 9.789888 6.072904 45 H 2.551469 3.920177 3.492044 8.027566 4.407827 46 H 2.761930 4.796883 4.202224 8.596046 5.104543 47 H 2.690886 4.480919 4.406199 9.457159 5.600393 48 H 3.434338 5.704194 5.410975 10.255131 6.538525 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406326 1.397485 0.000000 24 C 2.780701 2.417886 1.396653 0.000000 25 C 2.407927 2.782534 2.407439 1.384413 0.000000 26 C 8.019381 9.055847 9.010473 7.906703 6.701331 27 C 8.710586 9.615762 9.373410 8.157591 7.076392 28 C 10.091445 10.999011 10.737184 9.503227 8.444423 29 C 10.829560 11.836156 11.702580 10.526014 9.386882 30 C 10.289342 11.394184 11.422252 10.340497 9.114444 31 C 8.930672 10.057739 10.142636 9.109405 7.852636 32 H 7.748585 8.151431 7.827143 7.044818 6.583258 33 H 9.020163 9.952552 9.971076 9.051058 8.020872 34 H 5.125608 6.001290 5.830350 4.707228 3.532730 35 H 6.794525 8.060693 8.386917 7.530284 6.158580 36 H 2.929859 4.248327 5.263263 5.269905 4.273314 37 H 1.084298 2.132833 3.384499 3.864728 3.394567 38 H 2.146712 1.083870 2.151701 3.398592 3.866362 39 H 3.864563 3.398811 2.151046 1.083878 2.146601 40 H 3.387751 3.865443 3.390608 2.142929 1.082930 41 H 8.287180 9.077896 8.702698 7.433066 6.453128 42 H 11.907857 12.903859 12.743003 11.547222 10.429488 43 H 10.999796 12.156864 12.270402 11.237310 9.979039 44 H 7.031381 8.173545 8.474061 7.697705 6.475911 45 H 5.348859 6.434782 6.719038 5.995821 4.815993 46 H 6.457682 7.444808 7.324488 6.168718 4.938720 47 H 6.796297 7.952850 8.107221 7.141638 5.828992 48 H 7.839931 8.942153 8.942887 7.831960 6.550396 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401611 1.384206 0.000000 29 C 2.819036 2.426260 1.383724 0.000000 30 C 2.439838 2.785412 2.380350 1.389179 0.000000 31 C 1.392022 2.375731 2.716034 2.388281 1.381740 32 H 5.611051 5.565145 6.393684 7.183201 7.219472 33 H 3.042675 3.466269 3.851793 3.895448 3.512566 34 H 3.200708 3.615464 4.999279 5.878903 5.635992 35 H 2.748337 4.026669 4.977670 5.028536 4.074036 36 H 7.296477 8.323304 9.605086 10.016827 9.187212 37 H 8.319949 9.150046 10.514223 11.136851 10.472871 38 H 10.032977 10.637617 12.021200 12.827283 12.339036 39 H 8.129662 8.196886 9.492743 10.610157 10.565933 40 H 5.882850 6.142803 7.491946 8.486211 8.306210 41 H 2.144387 1.081202 2.145023 3.400283 3.866472 42 H 3.901652 3.398310 2.140405 1.082985 2.165475 43 H 3.404181 3.867997 3.379539 2.166323 1.083303 44 H 2.716145 3.950542 4.873516 4.922946 3.996163 45 H 3.453889 4.477262 5.691365 6.104940 5.400459 46 H 3.319587 3.663836 4.763898 5.475747 5.252354 47 H 4.012917 4.735758 5.661702 5.993473 5.440238 48 H 2.672695 3.195761 3.950324 4.277273 3.897036 31 32 33 34 35 31 C 0.000000 32 H 6.483865 0.000000 33 H 3.057893 4.158273 0.000000 34 H 4.434147 4.814247 4.817071 0.000000 35 H 2.805488 7.113653 4.799624 3.531295 0.000000 36 H 7.828551 8.693560 8.579915 5.281698 5.211950 37 H 9.094845 8.248283 9.229860 5.663425 6.806662 38 H 10.988911 8.918203 10.804079 7.026500 8.930687 39 H 9.408765 7.055263 9.294897 4.979349 8.067549 40 H 7.100214 6.208957 7.414100 2.736144 5.613541 41 H 3.363496 5.185886 4.004635 3.177922 4.516080 42 H 3.384181 7.960822 4.657853 6.930651 6.036787 43 H 2.129961 8.021216 4.066331 6.552394 4.538872 44 H 2.769809 5.161922 2.731047 3.613331 2.597015 45 H 4.082244 4.579228 3.808974 2.518433 3.044038 46 H 4.256940 7.273168 6.134679 2.689179 3.057127 47 H 4.448047 8.510606 6.798254 3.945950 2.526003 48 H 3.098831 7.810752 5.669950 3.788925 2.475713 36 37 38 39 40 36 H 0.000000 37 H 2.316785 0.000000 38 H 4.714165 2.460136 0.000000 39 H 6.282411 4.948540 4.291520 0.000000 40 H 4.739737 4.288342 4.949279 2.474884 0.000000 41 H 8.239614 8.838553 10.122318 7.367937 5.472505 42 H 11.080163 12.219731 13.899412 11.591287 9.509728 43 H 9.680955 11.097830 13.068703 11.517213 9.215203 44 H 6.043091 7.052732 8.982814 8.205600 6.031917 45 H 4.831044 5.465511 7.258743 6.560771 4.499813 46 H 5.806036 6.889766 8.470697 6.395513 4.056704 47 H 5.370686 6.979167 8.883909 7.560525 5.167374 48 H 6.700243 8.116107 9.932175 8.098270 5.710549 41 42 43 44 45 41 H 0.000000 42 H 4.279978 0.000000 43 H 4.949138 2.532371 0.000000 44 H 4.441475 5.919426 4.469437 0.000000 45 H 4.560308 7.160295 6.041348 1.774018 0.000000 46 H 3.499848 6.437126 6.087674 4.752789 4.375399 47 H 4.900914 6.914386 6.022253 4.939759 4.826448 48 H 3.547640 5.178933 4.598703 4.434819 4.737010 46 47 48 46 H 0.000000 47 H 1.776641 0.000000 48 H 1.771027 1.771522 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338071 0.0735401 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1372826401 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0961757380 Hartrees. 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-44707.chk" B after Tr= 0.000485 -0.000148 0.000102 Rot= 1.000000 0.000003 0.000005 -0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001208 0.000003503 2 9 0.000002489 -0.000000036 -0.000000040 3 9 -0.000000196 0.000000842 0.000000762 4 8 0.000001098 -0.000006127 -0.000001663 5 7 -0.000004013 0.000002736 -0.000004039 6 7 0.000007208 -0.000005860 0.000008056 7 7 -0.000000466 -0.000001967 -0.000000294 8 7 0.000003600 -0.000003586 -0.000000897 9 7 0.000002682 -0.000000166 0.000001662 10 6 -0.000001977 0.000001469 0.000002462 11 6 -0.000003575 0.000002854 -0.000000639 12 6 -0.000002600 -0.000000477 0.000003195 13 6 -0.000000428 0.000005945 0.000003767 14 6 0.000007393 -0.000004179 0.000000104 15 6 0.000002720 0.000004178 -0.000002142 16 6 0.000002496 0.000006093 -0.000001572 17 6 0.000001466 -0.000002303 0.000001789 18 6 -0.000002375 0.000002238 -0.000002889 19 6 -0.000005010 0.000000933 -0.000002670 20 6 0.000001323 -0.000000424 0.000000509 21 6 -0.000001218 -0.000001565 -0.000002866 22 6 0.000000840 -0.000000251 0.000000026 23 6 0.000002537 -0.000001636 0.000003253 24 6 -0.000000179 0.000000801 0.000001260 25 6 -0.000003178 0.000002891 0.000000606 26 6 -0.000000922 -0.000004458 0.000001382 27 6 0.000002067 0.000001494 -0.000000169 28 6 -0.000006758 0.000004464 -0.000003529 29 6 0.000000745 -0.000000655 0.000005091 30 6 0.000007813 -0.000002060 -0.000000389 31 6 -0.000000556 0.000000067 -0.000002689 32 1 -0.000001651 -0.000000849 -0.000000070 33 1 -0.000000906 0.000002141 -0.000003934 34 1 -0.000000537 0.000000673 -0.000000474 35 1 -0.000005101 -0.000000880 0.000001347 36 1 -0.000001618 -0.000000258 -0.000000900 37 1 -0.000002035 0.000000295 -0.000000075 38 1 0.000000185 0.000000756 -0.000001539 39 1 0.000000304 -0.000001032 0.000000014 40 1 -0.000000026 0.000000013 -0.000001456 41 1 -0.000001788 -0.000000023 0.000000409 42 1 -0.000001173 -0.000000793 0.000001100 43 1 0.000000513 -0.000000356 -0.000001841 44 1 0.000001243 0.000000381 0.000000453 45 1 0.000000970 0.000004299 -0.000002519 46 1 -0.000000662 -0.000001573 -0.000000662 47 1 -0.000000757 -0.000001611 -0.000000591 48 1 -0.000000059 -0.000001230 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008056 RMS 0.000002612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008422 RMS 0.000001745 Search for a local minimum. Step number 207 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 DE= -3.02D-08 DEPred=-3.27D-08 R= 9.25D-01 Trust test= 9.25D-01 RLast= 2.16D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00194 0.00253 0.00315 0.00369 Eigenvalues --- 0.00503 0.00766 0.00944 0.01068 0.01341 Eigenvalues --- 0.01473 0.01583 0.01643 0.01707 0.01813 Eigenvalues --- 0.01904 0.01986 0.02006 0.02087 0.02132 Eigenvalues --- 0.02156 0.02188 0.02206 0.02224 0.02286 Eigenvalues --- 0.02309 0.02467 0.02545 0.02557 0.02768 Eigenvalues --- 0.02945 0.03263 0.03655 0.03860 0.04325 Eigenvalues --- 0.04526 0.04676 0.04862 0.04969 0.05368 Eigenvalues --- 0.05500 0.05525 0.06070 0.06351 0.06938 Eigenvalues --- 0.07278 0.07963 0.08608 0.08726 0.10909 Eigenvalues --- 0.11596 0.12475 0.12823 0.13948 0.14301 Eigenvalues --- 0.14467 0.14586 0.15067 0.15269 0.15409 Eigenvalues --- 0.15542 0.15658 0.15844 0.15953 0.16432 Eigenvalues --- 0.16693 0.18012 0.18657 0.19143 0.19586 Eigenvalues --- 0.20391 0.20908 0.21307 0.21667 0.21931 Eigenvalues --- 0.22313 0.22546 0.22642 0.22913 0.23154 Eigenvalues --- 0.23386 0.24047 0.24539 0.25226 0.26104 Eigenvalues --- 0.26523 0.27197 0.27993 0.29274 0.29818 Eigenvalues --- 0.30810 0.31116 0.32192 0.32698 0.33564 Eigenvalues --- 0.33914 0.34005 0.34392 0.34678 0.35181 Eigenvalues --- 0.35311 0.35425 0.35545 0.35678 0.35750 Eigenvalues --- 0.35878 0.35944 0.36510 0.36581 0.36858 Eigenvalues --- 0.37837 0.37969 0.38216 0.39095 0.39572 Eigenvalues --- 0.40095 0.40974 0.41814 0.42474 0.42803 Eigenvalues --- 0.43530 0.44612 0.45148 0.46816 0.46903 Eigenvalues --- 0.47710 0.48415 0.49377 0.50224 0.50918 Eigenvalues --- 0.51327 0.51779 0.52798 0.54770 0.57144 Eigenvalues --- 0.61710 0.62942 1.28426 Eigenvalue 1 is 6.92D-09 Eigenvector: D14 D16 D56 D36 D37 1 0.19782 0.19618 0.18045 -0.17880 -0.17774 D15 D75 D55 D54 D76 1 0.17762 0.17534 0.17413 0.17362 0.16906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-2.81877163D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.12747 -0.03660 -0.09087 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28310 0.00000 -0.00000 0.00000 0.00000 3.28311 R2 3.25237 -0.00000 0.00000 0.00000 0.00000 3.25237 R3 2.56800 -0.00000 0.00000 -0.00001 -0.00001 2.56798 R4 2.53436 -0.00000 0.00000 -0.00000 -0.00000 2.53436 R5 2.65094 0.00000 -0.00000 0.00001 0.00001 2.65095 R6 1.84004 -0.00000 0.00000 -0.00001 -0.00001 1.84004 R7 2.55412 0.00001 -0.00000 0.00002 0.00002 2.55414 R8 2.54570 0.00000 -0.00000 0.00001 0.00001 2.54571 R9 2.72667 -0.00000 0.00000 0.00001 0.00001 2.72668 R10 2.48937 -0.00000 0.00000 0.00001 0.00001 2.48937 R11 2.56827 0.00000 -0.00000 -0.00000 -0.00000 2.56826 R12 2.48546 0.00000 0.00000 -0.00000 0.00000 2.48546 R13 2.45420 0.00000 -0.00000 0.00001 0.00000 2.45421 R14 2.60921 0.00000 -0.00000 -0.00002 -0.00002 2.60919 R15 2.18567 0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 -0.00000 0.00000 -0.00001 -0.00001 2.04181 R17 2.04204 0.00000 -0.00000 0.00001 0.00001 2.04206 R18 2.93058 0.00000 0.00000 -0.00002 -0.00001 2.93057 R19 2.06058 -0.00000 0.00000 -0.00001 -0.00001 2.06057 R20 2.05881 -0.00000 0.00000 -0.00002 -0.00002 2.05880 R21 2.95058 -0.00000 0.00000 -0.00002 -0.00002 2.95056 R22 2.87829 -0.00000 0.00000 0.00001 0.00001 2.87830 R23 2.89797 0.00000 -0.00000 0.00001 0.00001 2.89798 R24 2.84359 -0.00000 -0.00000 0.00001 0.00001 2.84360 R25 2.06384 0.00000 -0.00000 0.00002 0.00002 2.06386 R26 2.06136 -0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 0.00000 -0.00000 0.00001 0.00001 2.06392 R28 2.06258 -0.00000 0.00000 -0.00001 -0.00001 2.06258 R29 2.57711 -0.00000 -0.00000 -0.00001 -0.00001 2.57710 R30 2.03926 0.00000 -0.00000 0.00000 0.00000 2.03926 R31 2.78286 -0.00000 0.00000 -0.00002 -0.00002 2.78284 R32 2.71121 -0.00000 -0.00000 -0.00001 -0.00001 2.71120 R33 2.64195 -0.00000 0.00000 -0.00001 -0.00001 2.64194 R34 2.64077 -0.00000 -0.00000 -0.00002 -0.00002 2.64075 R35 2.61441 0.00000 -0.00000 -0.00001 -0.00001 2.61440 R36 2.04903 0.00000 -0.00000 0.00000 0.00000 2.04903 R37 2.64086 -0.00000 -0.00000 -0.00000 -0.00001 2.64086 R38 2.04822 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 0.00000 -0.00000 0.00000 0.00000 2.63929 R40 2.61616 0.00000 -0.00000 -0.00000 -0.00000 2.61616 R41 2.04823 0.00000 -0.00000 0.00000 0.00000 2.04823 R42 2.04644 0.00000 -0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 -0.00000 0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 -0.00000 0.00000 0.00001 0.00001 2.63055 R45 2.61577 0.00000 0.00000 0.00001 0.00001 2.61578 R46 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R47 2.61486 -0.00001 0.00000 -0.00002 -0.00002 2.61484 R48 2.62517 -0.00001 0.00000 -0.00002 -0.00002 2.62515 R49 2.04655 -0.00000 0.00000 -0.00001 -0.00001 2.04654 R50 2.61111 -0.00000 -0.00000 -0.00001 -0.00001 2.61110 R51 2.04715 0.00000 -0.00000 -0.00000 -0.00000 2.04714 A1 1.55983 0.00000 -0.00000 -0.00001 -0.00001 1.55982 A2 1.87130 -0.00000 0.00000 -0.00002 -0.00002 1.87128 A3 1.91138 0.00000 -0.00000 0.00002 0.00001 1.91139 A4 2.10250 -0.00000 0.00000 -0.00001 -0.00001 2.10249 A5 2.26615 0.00000 -0.00000 -0.00000 -0.00000 2.26615 A6 1.78737 -0.00000 0.00000 -0.00002 -0.00002 1.78735 A7 1.78766 0.00000 -0.00000 0.00001 0.00001 1.78767 A8 1.96261 -0.00000 0.00000 -0.00001 -0.00001 1.96260 A9 2.00994 0.00000 -0.00000 0.00001 0.00001 2.00995 A10 2.12366 -0.00000 0.00000 -0.00002 -0.00002 2.12364 A11 2.14956 0.00000 -0.00000 0.00001 0.00001 2.14957 A12 1.92836 -0.00000 0.00000 -0.00002 -0.00001 1.92835 A13 2.14301 0.00000 -0.00000 0.00002 0.00002 2.14303 A14 2.21181 0.00000 -0.00000 -0.00000 -0.00000 2.21181 A15 1.95292 0.00000 0.00000 -0.00002 -0.00002 1.95290 A16 1.91094 -0.00000 0.00000 -0.00001 -0.00000 1.91093 A17 1.85399 -0.00000 0.00000 -0.00003 -0.00002 1.85397 A18 1.92479 0.00000 0.00000 -0.00000 -0.00000 1.92479 A19 1.91802 0.00000 -0.00001 0.00005 0.00004 1.91807 A20 1.90136 -0.00000 -0.00000 0.00000 0.00000 1.90137 A21 1.91803 0.00000 -0.00000 0.00005 0.00005 1.91808 A22 1.92545 -0.00000 0.00000 -0.00004 -0.00003 1.92542 A23 1.86603 -0.00000 0.00000 0.00000 0.00000 1.86603 A24 1.91940 0.00000 -0.00000 0.00001 0.00001 1.91940 A25 1.90637 -0.00000 -0.00000 0.00001 0.00001 1.90638 A26 1.92783 0.00000 0.00000 -0.00003 -0.00003 1.92780 A27 1.93837 -0.00000 -0.00000 0.00001 0.00001 1.93838 A28 1.92829 -0.00000 0.00000 -0.00002 -0.00002 1.92828 A29 1.88520 0.00000 -0.00000 0.00004 0.00004 1.88524 A30 1.91049 0.00000 -0.00000 0.00001 0.00001 1.91050 A31 1.90817 -0.00000 0.00000 -0.00002 -0.00001 1.90815 A32 1.89251 -0.00000 0.00000 -0.00003 -0.00003 1.89248 A33 1.91397 0.00000 -0.00000 0.00001 0.00001 1.91398 A34 1.93145 0.00000 -0.00000 -0.00001 -0.00001 1.93145 A35 1.92999 0.00000 -0.00000 0.00000 0.00000 1.92999 A36 1.90151 -0.00000 0.00000 -0.00001 -0.00001 1.90150 A37 1.89358 -0.00000 -0.00000 0.00001 0.00001 1.89359 A38 1.89264 -0.00000 0.00000 -0.00001 -0.00001 1.89263 A39 1.98377 -0.00000 -0.00000 0.00000 0.00000 1.98377 A40 2.13781 -0.00000 0.00000 -0.00001 -0.00001 2.13780 A41 2.16147 0.00000 0.00000 0.00001 0.00001 2.16147 A42 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A43 2.11515 -0.00000 -0.00000 -0.00003 -0.00003 2.11512 A44 2.23916 0.00000 -0.00000 0.00003 0.00003 2.23919 A45 1.98986 0.00000 -0.00000 0.00001 0.00001 1.98988 A46 2.08302 0.00000 0.00000 0.00001 0.00001 2.08303 A47 2.21024 -0.00000 0.00000 -0.00002 -0.00002 2.21022 A48 2.11538 -0.00000 0.00000 -0.00001 -0.00001 2.11537 A49 2.09192 0.00000 0.00000 0.00001 0.00001 2.09193 A50 2.07588 0.00000 -0.00000 0.00000 -0.00000 2.07588 A51 2.10804 -0.00000 0.00000 0.00000 0.00000 2.10805 A52 2.09622 -0.00000 0.00000 0.00001 0.00001 2.09623 A53 2.07874 0.00000 -0.00000 -0.00001 -0.00001 2.07873 A54 2.09142 0.00000 -0.00000 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0.00003 -0.00177 D115 -0.00148 -0.00000 0.00000 0.00003 0.00003 -0.00145 D116 3.13814 0.00000 -0.00000 0.00005 0.00005 3.13819 D117 -0.00054 -0.00000 0.00000 -0.00003 -0.00003 -0.00057 D118 3.14121 0.00000 -0.00000 -0.00000 -0.00000 3.14120 D119 -3.14012 -0.00000 0.00001 -0.00006 -0.00005 -3.14017 D120 0.00163 -0.00000 0.00000 -0.00003 -0.00002 0.00160 D121 3.13449 -0.00000 0.00000 0.00002 0.00002 3.13451 D122 0.00165 0.00000 -0.00000 0.00001 0.00001 0.00166 D123 -0.00725 -0.00000 0.00000 -0.00002 -0.00001 -0.00726 D124 -3.14010 -0.00000 0.00000 -0.00002 -0.00002 -3.14012 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000388 0.000006 NO RMS Displacement 0.000092 0.000004 NO Predicted change in Energy=-2.361829D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003731 7.876475 6.631045 2 9 0 -2.036993 10.798993 2.860031 3 9 0 2.341992 9.516988 -0.057582 4 8 0 1.068466 8.393990 4.422441 5 7 0 1.132589 11.116147 5.112505 6 7 0 2.111737 10.809875 5.992431 7 7 0 2.806417 12.409991 4.556521 8 7 0 -0.505563 7.375549 6.475090 9 7 0 3.789781 4.382505 12.017863 10 6 0 3.088160 11.611795 5.619800 11 6 0 1.571712 12.064831 4.262841 12 6 0 -0.112458 10.386942 5.120470 13 6 0 -0.073840 9.166369 4.164615 14 6 0 -1.363262 8.305001 4.347133 15 6 0 -1.347161 7.085072 3.418007 16 6 0 -1.492504 7.846478 5.774502 17 6 0 -2.215681 7.206428 8.006594 18 6 0 -0.890187 7.013133 7.750676 19 6 0 3.003160 4.831770 11.298746 20 6 0 0.112386 6.461256 8.677432 21 6 0 -0.129342 6.399528 10.053047 22 6 0 0.812264 5.864742 10.914093 23 6 0 2.024183 5.386483 10.408648 24 6 0 2.280100 5.453476 9.037276 25 6 0 1.330296 5.986941 8.182946 26 6 0 0.038782 9.658107 2.727454 27 6 0 1.154992 9.346334 1.957272 28 6 0 1.257078 9.832085 0.665118 29 6 0 0.283107 10.631322 0.093046 30 6 0 -0.835688 10.950738 0.852032 31 6 0 -0.934585 10.461762 2.140564 32 1 0 4.037399 11.627735 6.135670 33 1 0 0.962367 12.462090 3.463716 34 1 0 0.964589 8.014197 5.312984 35 1 0 -2.224866 8.931454 4.106335 36 1 0 -2.763581 6.975323 8.907107 37 1 0 -1.054910 6.790495 10.460690 38 1 0 0.620333 5.822268 11.979986 39 1 0 3.222192 5.085456 8.647638 40 1 0 1.524115 6.036084 7.118638 41 1 0 1.941973 8.734630 2.376173 42 1 0 0.407097 10.991229 -0.920829 43 1 0 -1.632945 11.572140 0.462439 44 1 0 -0.927990 11.056564 4.845701 45 1 0 -0.261516 10.050321 6.145853 46 1 0 -0.449515 6.493857 3.604000 47 1 0 -2.225748 6.459090 3.588556 48 1 0 -1.344562 7.398970 2.372653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867879 0.000000 3 F 8.718128 5.415857 0.000000 4 O 4.661388 4.227179 4.790991 0.000000 5 N 5.469057 3.901343 5.545247 2.808993 0.000000 6 N 5.931330 5.198463 6.190900 3.064276 1.351593 7 N 7.655993 5.378849 5.465813 4.377980 2.187429 8 N 2.552664 5.209022 7.441111 2.779957 4.304911 9 N 9.347590 12.609065 13.201341 9.010439 10.004328 10 C 7.217089 5.877429 6.097348 3.983353 2.080210 11 C 6.639683 4.073447 5.074534 3.708611 1.347129 12 C 4.116277 2.997200 5.795978 2.419438 1.442896 13 C 4.041208 2.867294 4.877103 1.402821 2.481049 14 C 2.844473 2.980836 5.882120 2.434521 3.836355 15 C 3.700561 3.818431 5.621724 2.925305 5.026933 16 C 1.737346 4.184252 7.176850 2.947271 4.245008 17 C 1.721082 6.278979 9.546832 5.004206 5.905300 18 C 2.542833 6.290176 8.813919 4.101249 5.280748 19 C 8.193924 11.498817 12.302625 7.982231 9.014544 20 C 3.987572 7.568220 9.518882 4.770168 5.951264 21 C 4.706759 8.644878 10.865121 6.092319 6.946073 22 C 6.078929 9.865750 11.664331 6.971677 7.831877 23 C 6.763894 10.137556 11.256289 6.767065 7.853223 24 C 6.291243 9.239601 9.961547 5.604587 6.984731 25 C 4.976196 7.926407 9.021700 4.472566 5.981259 26 C 5.260145 2.372349 3.616782 2.351855 3.001793 27 C 6.426478 3.621321 2.344723 2.644145 3.617767 28 C 7.587567 4.074734 1.341127 4.027550 4.630719 29 C 7.819074 3.614856 2.345940 4.936203 5.113868 30 C 6.895542 2.344829 3.602871 4.786500 4.696074 31 C 5.579381 1.358919 4.057142 3.673535 3.678840 32 H 7.993426 6.950890 6.759144 4.712411 3.121940 33 H 6.840305 3.482311 4.793385 4.180891 2.135192 34 H 4.183756 4.773004 5.744441 0.973705 3.112959 35 H 2.844955 2.253059 6.207837 3.351839 4.130105 36 H 2.459716 7.191350 10.625092 6.067077 6.835611 37 H 4.432091 8.648848 11.384496 6.598513 7.217999 38 H 6.779732 10.723934 12.708977 7.995690 8.686188 39 H 7.114671 9.685036 9.807858 5.782493 7.296084 40 H 4.911840 7.314543 8.017714 3.610653 5.475848 41 H 6.580300 4.508646 2.587520 2.250836 3.716751 42 H 8.852471 4.506155 2.581162 5.977758 6.078080 43 H 7.320430 2.551364 4.504908 5.751511 5.429478 44 H 4.196323 2.288912 6.091409 3.354741 2.078635 45 H 3.532812 3.809128 6.748726 2.735404 2.036498 46 H 4.195074 4.648416 5.508086 2.566051 5.113141 47 H 3.445428 4.404672 6.596158 3.910377 5.940457 48 H 4.595079 3.503878 4.897216 3.318795 5.240274 6 7 8 9 10 6 N 0.000000 7 N 2.259378 0.000000 8 N 4.344861 6.324217 0.000000 9 N 8.968431 11.003598 7.624344 0.000000 10 C 1.317320 1.359065 5.620690 9.679366 0.000000 11 C 2.204093 1.315249 5.585560 11.139046 2.084753 12 C 2.426157 3.595914 3.325360 9.942574 3.463171 13 C 3.289190 4.355520 2.954948 9.974289 4.253930 14 C 4.588794 5.854999 2.475426 10.038921 5.689441 15 C 5.697877 6.848590 3.184089 10.375432 6.709038 16 C 4.671164 6.386693 1.298711 8.881509 5.931613 17 C 5.980655 8.012586 2.301871 7.754379 7.296217 18 C 5.149585 7.279669 1.380725 6.857929 6.443258 19 C 8.042968 10.145232 6.484566 1.156608 8.844568 20 C 5.487907 7.721863 2.463352 5.385436 6.688229 21 C 6.400172 8.657721 3.727725 4.825807 7.561331 22 C 7.096881 9.340003 4.870724 3.504418 8.138665 23 C 6.994556 9.175453 5.082211 2.591309 7.925883 24 C 6.163639 8.291398 4.244889 3.508563 7.089218 25 C 5.354410 7.522331 2.866249 4.830100 6.426414 26 C 4.035318 4.310238 4.421670 11.323148 4.634789 27 C 4.397707 4.343880 5.201165 11.523767 4.720547 28 C 5.483318 4.918239 6.549599 12.845129 5.573966 29 C 6.178877 5.427096 7.207811 13.912072 6.274923 30 C 5.927130 5.396072 6.671563 13.755451 6.210088 31 C 4.923226 4.860817 5.338248 12.523500 5.441520 32 H 2.097042 2.149640 6.231757 9.335677 1.080477 33 H 3.231914 2.144168 6.090657 12.101546 3.144948 34 H 3.097324 4.825720 1.979825 8.131808 4.188843 35 H 5.088413 6.133245 3.314792 10.929830 6.140281 36 H 6.853310 8.915609 3.342683 7.703640 8.157582 37 H 6.793262 9.019301 4.065597 5.629764 7.990256 38 H 7.934187 10.162917 5.829596 3.481344 8.947668 39 H 6.407199 8.399935 4.884735 3.489229 7.195753 40 H 4.939911 6.988235 2.515534 5.645350 5.981748 41 H 4.172864 4.359984 4.963734 10.738603 4.484745 42 H 7.122630 6.145811 8.282857 14.917357 7.095987 43 H 6.721943 6.096839 7.418514 14.650073 6.992052 44 H 3.258188 3.982610 4.047621 10.873838 4.127587 45 H 2.496557 4.184045 2.705986 9.111402 3.732997 46 H 5.558114 6.819753 3.003944 9.655182 6.540022 47 H 6.597099 7.853207 3.482960 10.561818 7.675541 48 H 6.056656 6.863690 4.187416 11.335370 6.923936 11 12 13 14 15 11 C 0.000000 12 C 2.527305 0.000000 13 C 3.334452 1.550789 0.000000 14 C 4.770482 2.548929 1.561370 0.000000 15 C 5.833658 3.914743 2.551581 1.533545 0.000000 16 C 5.428539 2.964159 2.519217 1.504769 2.480713 17 C 7.208613 4.782147 4.815563 3.914734 4.671637 18 C 6.614045 4.348038 4.261770 3.671081 4.357296 19 C 10.191671 8.873449 8.896769 8.913692 9.279478 20 C 7.281367 5.302221 5.264773 4.932386 5.493722 21 C 8.277422 6.342718 6.506314 6.140916 6.780620 22 C 9.124528 7.407528 7.565803 7.335717 7.895798 23 C 9.087133 7.585160 7.594549 7.532231 7.944824 24 C 8.185784 6.738308 6.562731 6.588075 6.884426 25 C 7.236453 5.551605 5.312942 5.228970 5.574883 26 C 3.240310 2.506112 1.523130 2.533769 3.003034 27 C 3.588806 3.563021 2.532742 3.624557 3.675299 28 C 4.245911 4.694001 3.802762 4.770262 4.680442 29 C 4.593761 5.048879 4.341794 5.120503 5.127282 30 C 4.320926 4.365832 3.838957 4.415200 4.667891 31 C 3.654506 3.092140 2.552589 3.115177 3.633747 32 H 3.127004 4.448766 5.181280 6.588366 7.550826 33 H 1.080610 2.864668 3.525162 4.844623 5.852208 34 H 4.228361 2.612855 1.929919 2.536992 3.130240 35 H 4.925093 2.758474 2.164600 1.092148 2.157148 36 H 8.140458 5.745104 5.875935 4.951999 5.669965 37 H 8.551672 6.506965 6.800576 6.305901 7.054897 38 H 9.971411 8.272012 8.529062 8.267954 8.875426 39 H 8.406081 7.187945 6.900374 7.063016 7.226790 40 H 6.671104 5.059744 4.591121 4.600671 4.799924 41 H 3.845367 3.805521 2.729181 3.872189 3.824247 42 H 5.420275 6.093635 5.424312 6.172634 6.095981 43 H 4.995561 5.041213 4.682377 5.083087 5.380598 44 H 2.757687 1.090406 2.183183 2.830042 4.241081 45 H 3.311301 1.089469 2.177589 2.737769 4.172825 46 H 5.962816 4.191586 2.756400 2.160421 1.090824 47 H 6.804387 4.716012 3.505982 2.174098 1.092179 48 H 5.817880 4.242234 2.819497 2.172512 1.091468 16 17 18 19 20 16 C 0.000000 17 C 2.432053 0.000000 18 C 2.227670 1.363742 0.000000 19 C 7.734127 6.611623 5.701341 0.000000 20 C 3.594651 2.534798 1.472616 4.228839 0.000000 21 C 4.717819 3.031809 2.501261 3.717821 1.398055 22 C 5.971149 4.407053 3.771518 2.452553 2.418328 23 C 6.316167 5.201779 4.266656 1.434704 2.794139 24 C 5.532151 4.934288 3.760132 2.454297 2.417456 25 C 4.150504 3.753958 2.484044 3.720362 1.397425 26 C 3.861521 6.242008 5.752533 10.273661 6.754815 27 C 4.881604 7.248099 6.571919 10.538508 7.387236 28 C 6.132588 8.535303 7.922270 11.879645 8.767553 29 C 6.571689 8.977643 8.550275 12.907408 9.545170 30 C 5.856497 8.192192 7.943488 12.700880 9.071449 31 C 4.511817 6.829987 6.585467 11.448796 7.735040 32 H 6.708813 7.883484 6.941462 8.597217 6.968414 33 H 5.715768 7.639353 7.176428 11.125390 7.994706 34 H 2.505681 4.245249 3.222525 7.079050 3.802287 35 H 2.120450 4.264718 4.329266 9.791344 5.697328 36 H 3.491097 1.079132 2.201901 6.600762 2.930563 37 H 4.823582 2.746447 2.724128 4.583326 2.156615 38 H 6.860723 5.074121 4.646169 2.668902 3.401937 39 H 6.173046 5.871960 4.629485 2.672210 3.400677 40 H 3.766194 4.017990 2.680103 4.594698 2.145598 41 H 4.912544 7.164016 6.314267 9.796466 6.944169 42 H 7.637107 10.045027 9.628250 13.928262 10.617633 43 H 6.489861 8.735748 8.628710 13.577614 9.831248 44 H 3.389101 5.145186 4.978921 9.789984 6.073007 45 H 2.551500 3.920311 3.492162 8.027682 4.407957 46 H 2.761972 4.796867 4.202233 8.596081 5.104558 47 H 2.690883 4.480812 4.406124 9.457096 5.600315 48 H 3.434345 5.704140 5.410957 10.255161 6.538520 21 22 23 24 25 21 C 0.000000 22 C 1.383480 0.000000 23 C 2.406321 1.397482 0.000000 24 C 2.780686 2.417876 1.396653 0.000000 25 C 2.407914 2.782526 2.407441 1.384410 0.000000 26 C 8.019409 9.055880 9.010512 7.906725 6.701334 27 C 8.710612 9.615799 9.373455 8.157615 7.076389 28 C 10.091472 10.999052 10.737234 9.503253 8.444420 29 C 10.829580 11.836188 11.702620 10.526031 9.386872 30 C 10.289369 11.394217 11.422290 10.340515 9.114444 31 C 8.930708 10.057778 10.142681 9.109434 7.852650 32 H 7.748659 8.151497 7.827170 7.044778 6.583183 33 H 9.020298 9.952671 9.971146 9.051059 8.020852 34 H 5.125625 6.001315 5.830386 4.707251 3.532732 35 H 6.794501 8.060672 8.386917 7.530288 6.158579 36 H 2.929835 4.248299 5.263243 5.269884 4.273305 37 H 1.084299 2.132822 3.384490 3.864715 3.394558 38 H 2.146703 1.083867 2.151699 3.398584 3.866351 39 H 3.864549 3.398803 2.151046 1.083879 2.146597 40 H 3.387738 3.865433 3.390607 2.142923 1.082928 41 H 8.287185 9.077917 8.702729 7.433075 6.453105 42 H 11.907873 12.903891 12.743044 11.547238 10.429474 43 H 10.999841 12.156912 12.270453 11.237340 9.979053 44 H 7.031520 8.173670 8.474168 7.697776 6.475967 45 H 5.349011 6.434919 6.719168 5.995926 4.816085 46 H 6.457679 7.444819 7.324527 6.168767 4.938770 47 H 6.796183 7.952751 8.107160 7.141602 5.828962 48 H 7.839904 8.942144 8.942916 7.832006 6.550435 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384209 0.000000 29 C 2.819032 2.426255 1.383714 0.000000 30 C 2.439836 2.785404 2.380333 1.389168 0.000000 31 C 1.392029 2.375734 2.716030 2.388274 1.381736 32 H 5.611088 5.565256 6.393863 7.183373 7.219566 33 H 3.042599 3.466182 3.851744 3.895449 3.512561 34 H 3.200708 3.615474 4.999292 5.878904 5.635989 35 H 2.748353 4.026666 4.977654 5.028515 4.074042 36 H 7.296484 8.323287 9.605059 10.016801 9.187216 37 H 8.319994 9.150087 10.514265 11.136888 10.472917 38 H 10.033006 10.637654 12.021243 12.827316 12.339066 39 H 8.129687 8.196913 9.492775 10.610178 10.565954 40 H 5.882836 6.142777 7.491918 8.486180 8.306193 41 H 2.144375 1.081202 2.145040 3.400286 3.866463 42 H 3.901645 3.398307 2.140400 1.082982 2.165454 43 H 3.404186 3.867988 3.379512 2.166298 1.083302 44 H 2.716119 3.950535 4.873514 4.922938 3.996137 45 H 3.453906 4.477310 5.691415 6.104969 5.400460 46 H 3.319525 3.663711 4.763743 5.475595 5.252261 47 H 4.012892 4.735680 5.661595 5.993368 5.440196 48 H 2.672682 3.195707 3.950222 4.277150 3.896960 31 32 33 34 35 31 C 0.000000 32 H 6.483903 0.000000 33 H 3.057854 4.158282 0.000000 34 H 4.434151 4.814211 4.817007 0.000000 35 H 2.805517 7.113655 4.799667 3.531287 0.000000 36 H 7.828575 8.693626 8.580082 5.281688 5.211916 37 H 9.094898 8.248412 9.230062 5.663453 6.806638 38 H 10.988944 8.918285 10.804216 7.026519 8.930653 39 H 9.408797 7.055207 9.294869 4.979378 8.067562 40 H 7.100215 6.208815 7.414012 2.736126 5.613554 41 H 3.363493 5.186009 4.004540 3.177918 4.516054 42 H 3.384165 7.961056 4.657896 6.930653 6.036744 43 H 2.129965 8.021312 4.066365 6.552399 4.538896 44 H 2.769765 5.161913 2.731087 3.613338 2.597045 45 H 4.082236 4.579194 3.808987 2.518493 3.044049 46 H 4.256901 7.273132 6.134566 2.689192 3.057137 47 H 4.448052 8.510563 6.798211 3.945917 2.526001 48 H 3.098813 7.810778 5.669879 3.788962 2.475701 36 37 38 39 40 36 H 0.000000 37 H 2.316752 0.000000 38 H 4.714127 2.460114 0.000000 39 H 6.282387 4.948527 4.291515 0.000000 40 H 4.739739 4.288336 4.949267 2.474873 0.000000 41 H 8.239569 8.838574 10.122342 7.367951 5.472452 42 H 11.080118 12.219763 13.899448 11.591310 9.509691 43 H 9.680985 11.097895 13.068748 11.517244 9.215201 44 H 6.043256 7.052911 8.982938 8.205661 6.031939 45 H 4.831197 5.465689 7.258870 6.560871 4.499876 46 H 5.806001 6.889753 8.470699 6.395569 4.056779 47 H 5.370543 6.979033 8.883794 7.560504 5.167386 48 H 6.700162 8.116063 9.932151 8.098334 5.710616 41 42 43 44 45 41 H 0.000000 42 H 4.279989 0.000000 43 H 4.949129 2.532323 0.000000 44 H 4.441468 5.919425 4.469426 0.000000 45 H 4.560361 7.160332 6.041353 1.774009 0.000000 46 H 3.499691 6.436941 6.087599 4.752794 4.375476 47 H 4.900801 6.914240 6.022234 4.939773 4.826480 48 H 3.547578 5.178770 4.598634 4.434805 4.737055 46 47 48 46 H 0.000000 47 H 1.776640 0.000000 48 H 1.771031 1.771520 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338082 0.0735395 0.0655826 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1371455226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0960386962 Hartrees. 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-44707.chk" B after Tr= -0.000117 -0.000005 0.000020 Rot= 1.000000 0.000000 -0.000002 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002978 -0.000002703 0.000002539 2 9 -0.000002164 0.000000874 0.000001361 3 9 0.000000762 0.000000458 -0.000000283 4 8 0.000001652 0.000004807 -0.000003540 5 7 -0.000006518 0.000002493 -0.000000307 6 7 0.000002634 0.000002688 -0.000003754 7 7 -0.000000165 0.000004622 0.000002346 8 7 0.000000459 0.000001198 -0.000007200 9 7 -0.000001754 0.000002011 -0.000001444 10 6 -0.000003550 -0.000004364 0.000002400 11 6 0.000000511 -0.000006217 -0.000001450 12 6 0.000009097 0.000004754 0.000000394 13 6 -0.000004292 0.000000105 -0.000007098 14 6 -0.000002654 -0.000002776 0.000005231 15 6 -0.000002123 0.000000880 0.000003455 16 6 0.000000843 0.000000021 -0.000005952 17 6 -0.000006332 0.000001555 0.000000418 18 6 -0.000004781 -0.000001464 0.000002032 19 6 0.000002385 -0.000003125 0.000003037 20 6 -0.000000165 0.000001529 0.000003652 21 6 -0.000004044 0.000000512 0.000001546 22 6 0.000000997 -0.000000921 0.000002658 23 6 0.000001463 0.000000658 -0.000001367 24 6 0.000002716 -0.000001984 0.000001869 25 6 0.000001441 -0.000001561 -0.000002448 26 6 -0.000000837 0.000000965 0.000000615 27 6 -0.000001150 0.000001161 0.000000830 28 6 0.000000487 -0.000002776 0.000001315 29 6 0.000002860 0.000000927 -0.000000579 30 6 -0.000001722 0.000000626 0.000000142 31 6 0.000006451 -0.000005207 0.000001699 32 1 0.000000955 0.000000496 0.000000309 33 1 0.000000297 0.000000881 0.000001217 34 1 0.000000730 -0.000002554 0.000003760 35 1 0.000001841 -0.000001483 0.000000603 36 1 0.000001130 -0.000000187 0.000000233 37 1 -0.000001250 0.000000990 -0.000001267 38 1 -0.000000228 -0.000000686 -0.000000041 39 1 0.000001134 0.000000453 0.000000367 40 1 0.000000258 0.000000447 -0.000002671 41 1 0.000000005 0.000000758 -0.000001305 42 1 0.000001146 0.000000738 -0.000000756 43 1 -0.000001281 0.000000186 -0.000000192 44 1 -0.000001123 0.000001025 0.000000169 45 1 -0.000001752 -0.000001118 0.000001649 46 1 -0.000000319 -0.000000332 -0.000000757 47 1 0.000002057 0.000001033 -0.000001043 48 1 0.000000913 -0.000000392 -0.000002395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009097 RMS 0.000002540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008028 RMS 0.000001534 Search for a local minimum. Step number 208 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 DE= -6.68D-10 DEPred=-2.36D-09 R= 2.83D-01 Trust test= 2.83D-01 RLast= 4.00D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00000 0.00235 0.00291 0.00319 0.00402 Eigenvalues --- 0.00652 0.00740 0.00876 0.01115 0.01313 Eigenvalues --- 0.01406 0.01600 0.01693 0.01748 0.01899 Eigenvalues --- 0.01931 0.01989 0.02047 0.02103 0.02122 Eigenvalues --- 0.02162 0.02198 0.02213 0.02258 0.02299 Eigenvalues --- 0.02404 0.02496 0.02565 0.02582 0.02773 Eigenvalues --- 0.02985 0.03277 0.03426 0.04189 0.04338 Eigenvalues --- 0.04635 0.04702 0.04845 0.05088 0.05201 Eigenvalues --- 0.05497 0.05520 0.06150 0.06376 0.06961 Eigenvalues --- 0.07316 0.07718 0.08582 0.09014 0.11212 Eigenvalues --- 0.11531 0.12485 0.13446 0.14055 0.14288 Eigenvalues --- 0.14450 0.14613 0.15174 0.15182 0.15304 Eigenvalues --- 0.15506 0.15587 0.15819 0.15940 0.16670 Eigenvalues --- 0.16751 0.17553 0.18489 0.19178 0.19584 Eigenvalues --- 0.20435 0.20979 0.21381 0.21946 0.22053 Eigenvalues --- 0.22318 0.22478 0.22758 0.23115 0.23221 Eigenvalues --- 0.23428 0.23930 0.24785 0.25411 0.25832 Eigenvalues --- 0.26763 0.27979 0.28269 0.29200 0.30205 Eigenvalues --- 0.30968 0.31548 0.32167 0.32695 0.33572 Eigenvalues --- 0.34037 0.34366 0.34686 0.34795 0.35202 Eigenvalues --- 0.35336 0.35496 0.35643 0.35707 0.35734 Eigenvalues --- 0.35776 0.35925 0.36561 0.36674 0.37038 Eigenvalues --- 0.37926 0.38198 0.38454 0.39107 0.39886 Eigenvalues --- 0.40135 0.41393 0.41624 0.42670 0.42839 Eigenvalues --- 0.43841 0.44830 0.45539 0.46702 0.47228 Eigenvalues --- 0.47722 0.48512 0.49152 0.50055 0.51169 Eigenvalues --- 0.51607 0.52346 0.52550 0.54760 0.56045 Eigenvalues --- 0.61538 0.62683 1.28257 Eigenvalue 1 is 1.33D-06 Eigenvector: D63 D65 D67 D64 D66 1 0.38374 0.36698 0.35417 0.23987 0.22311 D68 D7 D6 D5 D48 1 0.21030 -0.18977 -0.18047 -0.16191 -0.13754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.98677268D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56424 0.43576 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00064516 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 -0.00000 -0.00000 -0.00000 3.28310 R2 3.25237 -0.00000 -0.00000 -0.00007 -0.00007 3.25230 R3 2.56798 0.00000 0.00001 0.00004 0.00005 2.56803 R4 2.53436 0.00000 0.00000 0.00001 0.00001 2.53437 R5 2.65095 0.00000 -0.00000 -0.00002 -0.00002 2.65093 R6 1.84004 0.00000 0.00000 -0.00003 -0.00003 1.84001 R7 2.55414 -0.00000 -0.00001 -0.00004 -0.00005 2.55410 R8 2.54571 -0.00000 -0.00000 0.00003 0.00003 2.54573 R9 2.72668 -0.00000 -0.00000 0.00001 0.00000 2.72668 R10 2.48937 -0.00000 -0.00000 -0.00004 -0.00005 2.48933 R11 2.56826 0.00000 0.00000 -0.00000 -0.00000 2.56826 R12 2.48546 0.00000 -0.00000 0.00003 0.00003 2.48549 R13 2.45421 -0.00000 -0.00000 0.00002 0.00001 2.45422 R14 2.60919 0.00001 0.00001 0.00003 0.00004 2.60923 R15 2.18567 -0.00000 -0.00000 -0.00001 -0.00001 2.18566 R16 2.04181 0.00000 0.00000 -0.00001 -0.00001 2.04180 R17 2.04206 -0.00000 -0.00001 0.00002 0.00002 2.04207 R18 2.93057 0.00000 0.00001 0.00003 0.00003 2.93060 R19 2.06057 0.00000 0.00000 -0.00000 -0.00000 2.06057 R20 2.05880 0.00000 0.00001 -0.00003 -0.00003 2.05877 R21 2.95056 0.00000 0.00001 0.00004 0.00005 2.95061 R22 2.87830 -0.00000 -0.00000 -0.00001 -0.00002 2.87828 R23 2.89798 -0.00000 -0.00000 0.00002 0.00001 2.89799 R24 2.84360 -0.00000 -0.00000 0.00004 0.00004 2.84364 R25 2.06386 -0.00000 -0.00001 0.00005 0.00004 2.06390 R26 2.06136 -0.00000 -0.00000 -0.00000 -0.00000 2.06136 R27 2.06392 -0.00000 -0.00001 -0.00000 -0.00001 2.06391 R28 2.06258 0.00000 0.00000 -0.00001 -0.00001 2.06257 R29 2.57710 0.00000 0.00000 -0.00002 -0.00001 2.57709 R30 2.03926 -0.00000 -0.00000 -0.00001 -0.00001 2.03926 R31 2.78284 0.00001 0.00001 0.00002 0.00003 2.78287 R32 2.71120 0.00000 0.00001 0.00003 0.00004 2.71124 R33 2.64194 0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64075 0.00001 0.00001 0.00002 0.00003 2.64078 R35 2.61440 0.00000 0.00000 0.00001 0.00001 2.61441 R36 2.04903 0.00000 -0.00000 0.00000 0.00000 2.04903 R37 2.64086 0.00000 0.00000 -0.00001 -0.00001 2.64085 R38 2.04821 0.00000 0.00000 -0.00001 -0.00001 2.04821 R39 2.63929 0.00000 -0.00000 -0.00002 -0.00002 2.63927 R40 2.61616 0.00000 0.00000 -0.00001 -0.00000 2.61615 R41 2.04823 0.00000 -0.00000 -0.00001 -0.00001 2.04823 R42 2.04644 0.00000 0.00000 -0.00001 -0.00001 2.04643 R43 2.62958 -0.00000 0.00000 -0.00002 -0.00002 2.62956 R44 2.63055 -0.00001 -0.00001 -0.00002 -0.00002 2.63053 R45 2.61578 -0.00000 -0.00000 -0.00001 -0.00002 2.61576 R46 2.04318 -0.00000 0.00000 -0.00001 -0.00001 2.04316 R47 2.61484 0.00000 0.00001 -0.00001 0.00000 2.61484 R48 2.62515 0.00000 0.00001 -0.00002 -0.00001 2.62514 R49 2.04654 0.00000 0.00000 0.00000 0.00001 2.04654 R50 2.61110 0.00000 0.00000 -0.00000 0.00000 2.61110 R51 2.04714 0.00000 0.00000 0.00001 0.00001 2.04716 A1 1.55982 0.00000 0.00000 0.00001 0.00001 1.55984 A2 1.87128 0.00000 0.00001 -0.00014 -0.00013 1.87115 A3 1.91139 -0.00000 -0.00001 0.00003 0.00002 1.91142 A4 2.10249 -0.00000 0.00000 0.00007 0.00007 2.10256 A5 2.26615 0.00000 0.00000 -0.00009 -0.00009 2.26605 A6 1.78735 0.00000 0.00001 0.00002 0.00003 1.78739 A7 1.78767 -0.00000 -0.00000 0.00004 0.00004 1.78771 A8 1.96260 0.00000 0.00000 -0.00004 -0.00004 1.96256 A9 2.00995 -0.00000 -0.00000 -0.00003 -0.00003 2.00992 A10 2.12364 0.00000 0.00001 0.00003 0.00004 2.12368 A11 2.14957 -0.00000 -0.00000 -0.00000 -0.00001 2.14956 A12 1.92835 0.00000 0.00001 -0.00007 -0.00007 1.92828 A13 2.14303 0.00000 -0.00001 0.00005 0.00004 2.14306 A14 2.21181 -0.00000 0.00000 0.00003 0.00003 2.21184 A15 1.95290 0.00000 0.00001 -0.00005 -0.00004 1.95286 A16 1.91093 -0.00000 0.00000 0.00000 0.00001 1.91094 A17 1.85397 -0.00000 0.00001 -0.00001 0.00000 1.85397 A18 1.92479 0.00000 0.00000 -0.00009 -0.00009 1.92470 A19 1.91807 -0.00000 -0.00002 0.00011 0.00009 1.91816 A20 1.90137 -0.00000 -0.00000 0.00004 0.00004 1.90141 A21 1.91808 -0.00000 -0.00002 0.00009 0.00007 1.91815 A22 1.92542 0.00000 0.00001 -0.00008 -0.00006 1.92535 A23 1.86603 -0.00000 -0.00000 -0.00008 -0.00008 1.86595 A24 1.91940 -0.00000 -0.00000 0.00003 0.00003 1.91943 A25 1.90638 0.00000 -0.00000 -0.00006 -0.00006 1.90631 A26 1.92780 0.00000 0.00001 0.00009 0.00011 1.92791 A27 1.93838 -0.00000 -0.00000 0.00002 0.00001 1.93839 A28 1.92828 0.00000 0.00001 0.00006 0.00006 1.92834 A29 1.88524 -0.00000 -0.00002 0.00002 0.00000 1.88524 A30 1.91050 -0.00000 -0.00000 -0.00013 -0.00013 1.91037 A31 1.90815 0.00000 0.00001 0.00001 0.00002 1.90817 A32 1.89248 -0.00000 0.00001 0.00002 0.00004 1.89252 A33 1.91398 0.00000 -0.00000 0.00002 0.00002 1.91400 A34 1.93145 0.00000 0.00000 -0.00000 -0.00000 1.93144 A35 1.92999 0.00000 -0.00000 -0.00000 -0.00000 1.92998 A36 1.90150 -0.00000 0.00000 0.00001 0.00002 1.90152 A37 1.89359 -0.00000 -0.00001 -0.00003 -0.00003 1.89356 A38 1.89263 -0.00000 0.00000 -0.00000 0.00000 1.89263 A39 1.98377 -0.00000 -0.00000 0.00001 0.00001 1.98378 A40 2.13780 0.00000 0.00001 -0.00007 -0.00007 2.13773 A41 2.16147 0.00000 -0.00000 0.00006 0.00006 2.16153 A42 1.92862 -0.00000 0.00000 0.00001 0.00001 1.92863 A43 2.11512 0.00000 0.00001 -0.00000 0.00001 2.11514 A44 2.23919 -0.00000 -0.00001 -0.00000 -0.00002 2.23917 A45 1.98988 0.00000 -0.00000 0.00002 0.00001 1.98989 A46 2.08303 0.00000 -0.00000 -0.00002 -0.00003 2.08300 A47 2.21022 -0.00000 0.00001 0.00001 0.00002 2.21024 A48 2.11537 -0.00000 0.00000 0.00000 0.00000 2.11538 A49 2.09193 0.00000 -0.00000 0.00002 0.00001 2.09194 A50 2.07588 0.00000 0.00000 -0.00002 -0.00002 2.07586 A51 2.10805 -0.00000 -0.00000 0.00001 0.00000 2.10805 A52 2.09623 -0.00000 -0.00000 -0.00000 -0.00001 2.09622 A53 2.07873 0.00000 0.00001 -0.00000 0.00000 2.07873 A54 2.09142 0.00000 -0.00000 -0.00000 -0.00000 2.09142 A55 2.10213 -0.00000 0.00000 0.00001 0.00002 2.10214 A56 2.08960 -0.00000 -0.00000 -0.00001 -0.00001 2.08958 A57 2.09402 -0.00000 -0.00001 -0.00005 -0.00006 2.09397 A58 2.09750 0.00000 0.00000 0.00005 0.00005 2.09755 A59 2.09166 0.00000 0.00000 0.00000 0.00001 2.09166 A60 2.09290 -0.00000 -0.00000 0.00000 -0.00000 2.09290 A61 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A62 2.10055 0.00000 0.00000 0.00000 0.00000 2.10055 A63 2.10640 -0.00000 0.00000 0.00001 0.00001 2.10641 A64 2.08100 -0.00000 -0.00000 0.00001 0.00001 2.08101 A65 2.09577 0.00000 0.00000 -0.00002 -0.00002 2.09576 A66 2.10508 -0.00000 -0.00000 0.00002 0.00002 2.10510 A67 2.13234 0.00000 -0.00000 -0.00000 -0.00000 2.13234 A68 2.04530 0.00000 0.00000 -0.00002 -0.00002 2.04529 A69 2.09118 0.00000 0.00000 -0.00000 0.00000 2.09118 A70 2.09000 0.00000 0.00001 0.00003 0.00004 2.09004 A71 2.10195 -0.00000 -0.00001 -0.00003 -0.00004 2.10192 A72 2.07174 0.00000 0.00000 -0.00001 -0.00001 2.07173 A73 2.07411 -0.00000 -0.00000 -0.00001 -0.00001 2.07410 A74 2.13734 -0.00000 -0.00000 0.00002 0.00002 2.13736 A75 2.06441 -0.00000 -0.00000 -0.00001 -0.00001 2.06440 A76 2.09257 -0.00000 -0.00000 -0.00001 -0.00002 2.09255 A77 2.12620 0.00000 0.00001 0.00003 0.00003 2.12623 A78 2.07805 -0.00000 -0.00000 -0.00001 -0.00002 2.07804 A79 2.12718 0.00000 0.00001 0.00002 0.00003 2.12721 A80 2.07795 -0.00000 -0.00001 -0.00001 -0.00002 2.07794 A81 2.07980 -0.00000 0.00000 -0.00000 0.00000 2.07980 A82 2.05327 -0.00000 -0.00000 -0.00003 -0.00003 2.05324 A83 2.15008 0.00000 0.00000 0.00003 0.00003 2.15011 A84 3.13951 -0.00000 -0.00001 -0.00008 -0.00009 3.13941 A85 3.14456 -0.00000 0.00000 -0.00007 -0.00007 3.14449 D1 -0.00089 0.00000 0.00000 0.00008 0.00008 -0.00081 D2 3.12330 0.00000 0.00004 -0.00023 -0.00019 3.12311 D3 0.00787 -0.00000 -0.00001 -0.00001 -0.00002 0.00785 D4 -3.11155 -0.00000 -0.00001 -0.00012 -0.00012 -3.11168 D5 1.15824 0.00000 0.00002 -0.00034 -0.00032 1.15792 D6 -0.96105 0.00000 0.00003 -0.00039 -0.00036 -0.96141 D7 -3.05789 -0.00000 0.00000 -0.00041 -0.00041 -3.05829 D8 0.00895 0.00000 0.00000 0.00010 0.00010 0.00905 D9 3.07334 0.00000 0.00001 0.00015 0.00016 3.07350 D10 -0.01108 -0.00000 -0.00002 -0.00017 -0.00019 -0.01127 D11 3.13153 0.00000 0.00002 -0.00003 -0.00001 3.13152 D12 -3.06599 -0.00000 -0.00002 -0.00024 -0.00026 -3.06625 D13 0.07662 0.00000 0.00002 -0.00010 -0.00009 0.07654 D14 -1.59060 0.00000 0.00002 -0.00001 0.00000 -1.59060 D15 2.55312 0.00000 0.00001 0.00013 0.00015 2.55327 D16 0.50256 0.00000 0.00001 0.00009 0.00009 0.50266 D17 1.45617 0.00000 0.00002 0.00006 0.00008 1.45626 D18 -0.68329 -0.00000 0.00001 0.00021 0.00022 -0.68307 D19 -2.73385 0.00000 0.00001 0.00016 0.00017 -2.73368 D20 -0.00429 0.00000 0.00001 0.00001 0.00001 -0.00428 D21 3.13073 -0.00000 -0.00000 -0.00001 -0.00001 3.13072 D22 -0.00206 -0.00000 -0.00002 -0.00011 -0.00012 -0.00218 D23 -3.13697 -0.00000 -0.00000 -0.00009 -0.00010 -3.13707 D24 0.00778 0.00000 0.00002 0.00016 0.00018 0.00796 D25 -3.13488 -0.00000 -0.00002 0.00002 -0.00000 -3.13489 D26 -0.00635 -0.00000 0.00000 -0.00012 -0.00012 -0.00647 D27 -3.13026 -0.00000 -0.00003 0.00019 0.00016 -3.13011 D28 0.01277 0.00000 -0.00001 0.00011 0.00011 0.01288 D29 -3.13992 0.00000 -0.00000 0.00021 0.00021 -3.13971 D30 0.88835 -0.00000 0.00001 -0.00023 -0.00022 0.88813 D31 3.01123 -0.00000 0.00001 -0.00024 -0.00024 3.01100 D32 -1.15365 0.00000 0.00002 -0.00014 -0.00012 -1.15377 D33 3.01990 -0.00000 0.00001 -0.00032 -0.00031 3.01959 D34 -1.14040 0.00000 0.00002 -0.00034 -0.00032 -1.14072 D35 0.97790 0.00000 0.00003 -0.00024 -0.00021 0.97769 D36 -1.16685 -0.00000 -0.00000 -0.00026 -0.00026 -1.16711 D37 0.95603 -0.00000 0.00000 -0.00027 -0.00027 0.95576 D38 3.07434 0.00000 0.00002 -0.00017 -0.00016 3.07418 D39 -1.01738 -0.00000 -0.00000 -0.00000 -0.00001 -1.01738 D40 1.10613 -0.00000 -0.00001 -0.00012 -0.00012 1.10601 D41 -3.10972 -0.00000 0.00000 -0.00004 -0.00004 -3.10976 D42 -3.13588 0.00000 0.00001 -0.00009 -0.00007 -3.13595 D43 -1.01237 0.00000 0.00001 -0.00020 -0.00019 -1.01256 D44 1.05497 0.00000 0.00002 -0.00013 -0.00011 1.05486 D45 1.04187 -0.00000 0.00001 -0.00009 -0.00008 1.04178 D46 -3.11781 -0.00000 0.00001 -0.00021 -0.00020 -3.11801 D47 -1.05047 -0.00000 0.00002 -0.00013 -0.00012 -1.05059 D48 -0.03146 0.00000 -0.00000 -0.00032 -0.00032 -0.03178 D49 -3.13956 0.00000 0.00001 -0.00023 -0.00022 -3.13978 D50 2.04321 -0.00000 -0.00003 -0.00029 -0.00032 2.04289 D51 -1.06489 -0.00000 -0.00002 -0.00020 -0.00022 -1.06511 D52 -2.12677 -0.00000 -0.00003 -0.00023 -0.00026 -2.12703 D53 1.04831 -0.00000 -0.00002 -0.00014 -0.00016 1.04816 D54 0.99084 0.00000 0.00002 -0.00015 -0.00013 0.99071 D55 3.08903 0.00000 0.00002 -0.00012 -0.00010 3.08893 D56 -1.09663 0.00000 0.00003 -0.00013 -0.00010 -1.09673 D57 -1.14302 -0.00000 0.00001 -0.00014 -0.00013 -1.14315 D58 0.95517 -0.00000 0.00002 -0.00011 -0.00010 0.95507 D59 3.05269 -0.00000 0.00002 -0.00012 -0.00010 3.05260 D60 3.06948 0.00000 -0.00000 -0.00010 -0.00010 3.06938 D61 -1.11551 0.00000 0.00000 -0.00007 -0.00007 -1.11558 D62 0.98202 0.00000 0.00001 -0.00008 -0.00007 0.98194 D63 2.39222 -0.00000 -0.00003 0.00085 0.00082 2.39304 D64 -0.76857 -0.00000 0.00001 0.00051 0.00052 -0.76805 D65 -1.75108 0.00000 -0.00003 0.00083 0.00079 -1.75028 D66 1.37132 0.00000 0.00001 0.00049 0.00049 1.37181 D67 0.32930 -0.00000 -0.00002 0.00078 0.00076 0.33007 D68 -2.83148 -0.00000 0.00002 0.00044 0.00046 -2.83102 D69 -0.01316 0.00000 0.00001 -0.00005 -0.00004 -0.01321 D70 3.14048 -0.00000 0.00000 -0.00016 -0.00015 3.14033 D71 3.10426 0.00000 0.00001 0.00006 0.00007 3.10433 D72 -0.02528 -0.00000 0.00000 -0.00004 -0.00004 -0.02532 D73 2.85363 -0.00000 -0.00001 -0.00004 -0.00005 2.85358 D74 -0.28892 -0.00000 -0.00001 -0.00004 -0.00005 -0.28898 D75 -0.30059 0.00000 -0.00000 0.00007 0.00007 -0.30053 D76 2.84004 0.00000 -0.00000 0.00007 0.00007 2.84010 D77 3.12811 0.00000 -0.00001 0.00004 0.00003 3.12814 D78 -0.03432 -0.00000 -0.00001 -0.00004 -0.00005 -0.03437 D79 -0.01254 0.00000 -0.00001 0.00004 0.00004 -0.01250 D80 3.10822 -0.00000 -0.00000 -0.00004 -0.00005 3.10818 D81 -3.13127 -0.00000 -0.00000 -0.00004 -0.00004 -3.13132 D82 0.00514 0.00000 0.00001 -0.00002 -0.00001 0.00514 D83 0.00938 -0.00000 -0.00001 -0.00004 -0.00005 0.00933 D84 -3.13739 0.00000 0.00001 -0.00002 -0.00001 -3.13740 D85 0.00665 0.00000 0.00002 -0.00003 -0.00001 0.00664 D86 3.13844 0.00000 0.00002 -0.00009 -0.00007 3.13837 D87 -3.11431 0.00000 0.00001 0.00006 0.00007 -3.11424 D88 0.01748 0.00000 0.00002 -0.00000 0.00001 0.01749 D89 3.14113 -0.00000 -0.00000 -0.00001 -0.00002 3.14112 D90 0.00252 -0.00000 -0.00001 0.00000 -0.00001 0.00251 D91 0.00927 -0.00000 -0.00001 0.00005 0.00004 0.00932 D92 -3.12934 -0.00000 -0.00001 0.00006 0.00005 -3.12929 D93 3.13895 0.00000 -0.00001 0.00002 0.00000 3.13896 D94 -0.00105 -0.00000 -0.00002 -0.00000 -0.00002 -0.00107 D95 -0.00563 0.00000 -0.00001 0.00000 -0.00000 -0.00563 D96 3.13756 -0.00000 -0.00002 -0.00001 -0.00003 3.13753 D97 -0.00040 0.00000 0.00001 0.00002 0.00003 -0.00037 D98 -3.13677 -0.00000 0.00000 -0.00001 -0.00001 -3.13678 D99 3.13959 0.00000 0.00002 0.00003 0.00006 3.13965 D100 0.00321 0.00000 0.00001 0.00001 0.00002 0.00323 D101 -3.11106 0.00000 0.00002 0.00014 0.00015 -3.11090 D102 0.01922 0.00000 0.00000 0.00007 0.00008 0.01930 D103 -0.00133 0.00000 0.00001 0.00005 0.00006 -0.00128 D104 3.12894 0.00000 -0.00000 -0.00001 -0.00002 3.12892 D105 -0.02423 -0.00000 -0.00001 -0.00017 -0.00019 -0.02441 D106 3.10850 -0.00000 -0.00002 -0.00021 -0.00023 3.10828 D107 -3.13341 -0.00000 -0.00000 -0.00008 -0.00009 -3.13350 D108 -0.00068 -0.00000 -0.00001 -0.00012 -0.00013 -0.00081 D109 -3.14078 -0.00000 -0.00001 -0.00003 -0.00004 -3.14082 D110 0.00245 0.00000 0.00000 0.00005 0.00005 0.00250 D111 0.01220 -0.00000 0.00001 0.00003 0.00004 0.01224 D112 -3.12775 0.00000 0.00002 0.00011 0.00013 -3.12763 D113 -3.14141 -0.00000 -0.00001 0.00000 -0.00000 -3.14141 D114 -0.00177 0.00000 -0.00001 -0.00008 -0.00010 -0.00186 D115 -0.00145 -0.00000 -0.00001 -0.00008 -0.00009 -0.00154 D116 3.13819 -0.00000 -0.00002 -0.00016 -0.00018 3.13800 D117 -0.00057 0.00000 0.00001 0.00000 0.00002 -0.00055 D118 3.14120 0.00000 0.00000 -0.00004 -0.00004 3.14117 D119 -3.14017 0.00000 0.00002 0.00009 0.00011 -3.14006 D120 0.00160 0.00000 0.00001 0.00005 0.00006 0.00166 D121 3.13451 -0.00000 -0.00001 0.00006 0.00005 3.13456 D122 0.00166 -0.00000 -0.00000 0.00010 0.00009 0.00175 D123 -0.00726 -0.00000 0.00000 0.00010 0.00011 -0.00715 D124 -3.14012 0.00000 0.00001 0.00014 0.00015 -3.13997 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.003045 0.000006 NO RMS Displacement 0.000645 0.000004 NO Predicted change in Energy=-2.210082D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.004110 7.875433 6.630834 2 9 0 -2.037197 10.798887 2.859915 3 9 0 2.342097 9.517365 -0.057426 4 8 0 1.068084 8.393625 4.422168 5 7 0 1.133002 11.115637 5.112467 6 7 0 2.112048 10.809090 5.992374 7 7 0 2.807109 12.409142 4.556646 8 7 0 -0.505699 7.375592 6.475093 9 7 0 3.790225 4.384031 12.018285 10 6 0 3.088660 11.610794 5.619860 11 6 0 1.572373 12.064204 4.262779 12 6 0 -0.112317 10.386893 5.120399 13 6 0 -0.074058 9.166292 4.164539 14 6 0 -1.363630 8.305136 4.347197 15 6 0 -1.347913 7.085252 3.417993 16 6 0 -1.492738 7.846358 5.774519 17 6 0 -2.216002 7.205380 8.006301 18 6 0 -0.890389 7.012724 7.750553 19 6 0 3.003549 4.832880 11.298979 20 6 0 0.112332 6.461200 8.677387 21 6 0 -0.129574 6.399125 10.052957 22 6 0 0.812189 5.864712 10.914071 23 6 0 2.024437 5.387179 10.408739 24 6 0 2.280532 5.454501 9.037430 25 6 0 1.330576 5.987570 8.183026 26 6 0 0.038639 9.658080 2.727410 27 6 0 1.154894 9.346396 1.957274 28 6 0 1.257105 9.832353 0.665218 29 6 0 0.283252 10.631768 0.093194 30 6 0 -0.835614 10.951062 0.852114 31 6 0 -0.934662 10.461803 2.140529 32 1 0 4.037887 11.626499 6.135754 33 1 0 0.963152 12.461643 3.463637 34 1 0 0.964272 8.014137 5.312834 35 1 0 -2.225174 8.931783 4.106602 36 1 0 -2.763915 6.973884 8.906702 37 1 0 -1.055385 6.789599 10.460521 38 1 0 0.620155 5.822019 11.979933 39 1 0 3.222891 5.087068 8.647896 40 1 0 1.524553 6.036966 7.118762 41 1 0 1.941867 8.734660 2.376127 42 1 0 0.407453 10.991958 -0.920558 43 1 0 -1.632803 11.572621 0.462608 44 1 0 -0.927575 11.056776 4.845451 45 1 0 -0.261582 10.050426 6.145787 46 1 0 -0.450293 6.493909 3.603704 47 1 0 -2.226542 6.459382 3.588714 48 1 0 -1.345520 7.399213 2.372662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.868402 0.000000 3 F 8.718411 5.415847 0.000000 4 O 4.661491 4.227138 4.790893 0.000000 5 N 5.469923 3.901857 5.544743 2.808927 0.000000 6 N 5.932036 5.198908 6.190441 3.064291 1.351569 7 N 7.656830 5.379510 5.465187 4.377975 2.187402 8 N 2.552676 5.209026 7.441165 2.779872 4.304652 9 N 9.347594 12.608925 13.201174 9.010433 10.003284 10 C 7.217814 5.878002 6.096834 3.983386 2.080199 11 C 6.640608 4.074070 5.073759 3.708484 1.347143 12 C 4.117197 2.997448 5.795697 2.419502 1.442896 13 C 4.041551 2.867286 4.877094 1.402810 2.481029 14 C 2.844436 2.980688 5.882399 2.434479 3.836369 15 C 3.699962 3.818069 5.622266 2.925278 5.026945 16 C 1.737344 4.184350 7.177033 2.947231 4.245116 17 C 1.721045 6.279376 9.547001 5.004314 5.905948 18 C 2.542805 6.290354 8.814008 4.101300 5.280863 19 C 8.193941 11.498703 12.302433 7.982197 9.013596 20 C 3.987561 7.568288 9.518873 4.770181 5.950984 21 C 4.706737 8.645045 10.865193 6.092472 6.946080 22 C 6.078919 9.865826 11.664314 6.971778 7.831586 23 C 6.763894 10.137466 11.256108 6.767006 7.852413 24 C 6.291269 9.239423 9.961278 5.604385 6.983597 25 C 4.976227 7.926297 9.021511 4.472366 5.980337 26 C 5.260501 2.372361 3.616770 2.351767 3.001766 27 C 6.426757 3.621318 2.344717 2.644051 3.617448 28 C 7.587889 4.074716 1.341133 4.027448 4.630360 29 C 7.819518 3.614852 2.345938 4.936118 5.113639 30 C 6.896047 2.344829 3.602860 4.786421 4.696077 31 C 5.579853 1.358943 4.057107 3.673449 3.679014 32 H 7.994080 6.951454 6.758671 4.712492 3.121931 33 H 6.841318 3.483007 4.792509 4.180736 2.135233 34 H 4.183828 4.772889 5.744370 0.973691 3.112542 35 H 2.845059 2.252919 6.208220 3.351827 4.130173 36 H 2.459687 7.191828 10.625264 6.067201 6.836395 37 H 4.432050 8.649136 11.384674 6.598768 7.218402 38 H 6.779725 10.724060 12.709000 7.995850 8.686052 39 H 7.114708 9.684738 9.807445 5.782154 7.294556 40 H 4.911907 7.314352 8.017433 3.610240 5.474618 41 H 6.580539 4.508663 2.587468 2.250796 3.716298 42 H 8.852966 4.506170 2.581137 5.977666 6.077755 43 H 7.320976 2.551329 4.504923 5.751427 5.429521 44 H 4.197682 2.289132 6.090874 3.354727 2.078639 45 H 3.533741 3.809194 6.748567 2.735666 2.036490 46 H 4.194532 4.648045 5.508412 2.565984 5.113077 47 H 3.444460 4.404351 6.596821 3.910307 5.940460 48 H 4.594534 3.503372 4.898000 3.318858 5.240363 6 7 8 9 10 6 N 0.000000 7 N 2.259335 0.000000 8 N 4.344483 6.323905 0.000000 9 N 8.967122 11.002045 7.624394 0.000000 10 C 1.317295 1.359064 5.620301 9.677714 0.000000 11 C 2.204100 1.315262 5.585320 11.137854 2.084797 12 C 2.426189 3.595881 3.325339 9.942083 3.463185 13 C 3.289198 4.355565 2.954925 9.974168 4.253978 14 C 4.588762 5.855067 2.475487 10.039067 5.689458 15 C 5.697871 6.848689 3.184255 10.376034 6.709093 16 C 4.671159 6.386776 1.298719 8.881555 5.931620 17 C 5.981191 8.013171 2.301892 7.754404 7.296726 18 C 5.149585 7.279689 1.380746 6.857967 6.443208 19 C 8.041761 10.143836 6.484604 1.156601 8.843062 20 C 5.487468 7.721422 2.463366 5.385455 6.687699 21 C 6.400078 8.657590 3.727743 4.825758 7.561142 22 C 7.096450 9.339493 4.870740 3.504341 8.138086 23 C 6.993502 9.174287 5.082219 2.591322 7.924602 24 C 6.162173 8.289858 4.244908 3.508643 7.087510 25 C 5.353196 7.521128 2.866277 4.830158 6.425054 26 C 4.035325 4.310322 4.421673 11.323002 4.634867 27 C 4.397459 4.343611 5.201185 11.523627 4.720326 28 C 5.483022 4.917882 6.549642 12.844962 5.573681 29 C 6.178695 5.426907 7.207896 13.911897 6.274779 30 C 5.927153 5.396201 6.671635 13.755277 6.210200 31 C 4.923389 4.861131 5.338273 12.523336 5.441787 32 H 2.097038 2.149634 6.231335 9.333749 1.080474 33 H 3.231935 2.144202 6.090510 12.100502 3.145000 34 H 3.096923 4.825344 1.979748 8.131836 4.188464 35 H 5.088410 6.133388 3.314826 10.929858 6.140349 36 H 6.853986 8.916352 3.342698 7.703638 8.158241 37 H 6.793621 9.019638 4.065609 5.629682 7.990559 38 H 7.933945 10.162586 5.829614 3.481181 8.947288 39 H 6.405257 8.397856 4.884752 3.489362 7.193471 40 H 4.938327 6.986704 2.515583 5.645421 5.980025 41 H 4.172466 4.359487 4.963786 10.738511 4.484316 42 H 7.122340 6.145448 8.282971 14.917155 7.095696 43 H 6.721994 6.097027 7.418584 14.649871 6.992204 44 H 3.258234 3.982483 4.047817 10.873486 4.127564 45 H 2.496643 4.183991 2.706062 9.111060 3.733024 46 H 5.558068 6.819732 3.004215 9.656021 6.539999 47 H 6.597037 7.853291 3.483090 10.562491 7.675543 48 H 6.056761 6.863928 4.187577 11.336016 6.924136 11 12 13 14 15 11 C 0.000000 12 C 2.527264 0.000000 13 C 3.334408 1.550806 0.000000 14 C 4.770517 2.548988 1.561394 0.000000 15 C 5.833668 3.914807 2.551620 1.533552 0.000000 16 C 5.428673 2.964415 2.519309 1.504790 2.480619 17 C 7.209293 4.782881 4.815832 3.914721 4.671250 18 C 6.614168 4.348348 4.261895 3.671119 4.357254 19 C 10.190605 8.873023 8.896649 8.913814 9.279997 20 C 7.281080 5.302235 5.264794 4.932454 5.493904 21 C 8.277433 6.342927 6.506440 6.140967 6.780698 22 C 9.124213 7.407528 7.565847 7.335781 7.896008 23 C 9.086245 7.584814 7.594433 7.532315 7.945233 24 C 8.184556 6.737756 6.562511 6.588196 6.884986 25 C 7.235487 5.551186 5.312768 5.229095 5.575369 26 C 3.240236 2.506064 1.523121 2.533877 3.003144 27 C 3.588331 3.562838 2.532741 3.624765 3.675665 28 C 4.245350 4.693769 3.802747 4.770495 4.680860 29 C 4.593380 5.048686 4.341790 5.120741 5.127647 30 C 4.320893 4.365742 3.838949 4.415352 4.668047 31 C 3.654703 3.092166 2.552568 3.115223 3.633702 32 H 3.127040 4.448793 5.181351 6.588382 7.550893 33 H 1.080618 2.864626 3.525111 4.844703 5.852237 34 H 4.227936 2.612671 1.929811 2.536979 3.130407 35 H 4.925222 2.758496 2.164637 1.092168 2.157184 36 H 8.141300 5.745928 5.876231 4.951980 5.669514 37 H 8.552109 6.507442 6.800813 6.305917 7.054798 38 H 9.971261 8.272110 8.529154 8.268006 8.875577 39 H 8.404397 7.187141 6.900032 7.063155 7.227508 40 H 6.669822 5.059118 4.590825 4.600845 4.800589 41 H 3.844716 3.805335 2.729227 3.872457 3.824746 42 H 5.419754 6.093393 5.424309 6.172925 6.096449 43 H 4.995609 5.041116 4.682350 5.083203 5.380701 44 H 2.757563 1.090405 2.183131 2.830181 4.241146 45 H 3.311255 1.089455 2.177660 2.737786 4.172916 46 H 5.962695 4.191648 2.756396 2.160442 1.090824 47 H 6.804420 4.716073 3.506012 2.174102 1.092176 48 H 5.817970 4.242297 2.819576 2.172514 1.091465 16 17 18 19 20 16 C 0.000000 17 C 2.432039 0.000000 18 C 2.227663 1.363735 0.000000 19 C 7.734165 6.611671 5.701386 0.000000 20 C 3.594656 2.534817 1.472633 4.228866 0.000000 21 C 4.717810 3.031836 2.501281 3.717815 1.398058 22 C 5.971147 4.407091 3.771544 2.452527 2.418337 23 C 6.316176 5.201816 4.266680 1.434724 2.794145 24 C 5.532191 4.934331 3.760166 2.454337 2.417471 25 C 4.150554 3.753999 2.484081 3.720392 1.397440 26 C 3.861649 6.242263 5.752650 10.273512 6.754828 27 C 4.881745 7.248284 6.572008 10.538349 7.387233 28 C 6.132763 8.535512 7.922375 11.879464 8.767556 29 C 6.571918 8.977955 8.550443 12.907236 9.545220 30 C 5.856712 8.192557 7.943675 12.700721 9.071513 31 C 4.511972 6.830330 6.585627 11.448646 7.735084 32 H 6.708783 7.883931 6.941355 8.595465 6.967797 33 H 5.715980 7.640099 7.176628 11.124470 7.994523 34 H 2.505634 4.245350 3.222588 7.079052 3.802319 35 H 2.120509 4.264763 4.329298 9.791365 5.697349 36 H 3.491084 1.079129 2.201882 6.600797 2.930567 37 H 4.823549 2.746470 2.724139 4.583308 2.156612 38 H 6.860716 5.074172 4.646200 2.668831 3.401948 39 H 6.173098 5.872005 4.629519 2.672258 3.400690 40 H 3.766290 4.018043 2.680151 4.594721 2.145613 41 H 4.912705 7.164177 6.314364 9.796344 6.944185 42 H 7.637381 10.045372 9.628441 13.928067 10.617694 43 H 6.490074 8.736145 8.628904 13.577437 9.831313 44 H 3.389596 5.146287 4.979494 9.789721 6.073257 45 H 2.551764 3.921168 3.492607 8.027406 4.408101 46 H 2.761928 4.796538 4.202286 8.596819 5.104887 47 H 2.690708 4.480145 4.405950 9.457671 5.600439 48 H 3.434275 5.703789 5.410937 10.255711 6.538713 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406320 1.397477 0.000000 24 C 2.780687 2.417868 1.396641 0.000000 25 C 2.407916 2.782522 2.407429 1.384408 0.000000 26 C 8.019522 9.055907 9.010373 7.906486 6.701156 27 C 8.710703 9.615808 9.373301 8.157359 7.076196 28 C 10.091560 10.999050 10.737066 9.502995 8.444240 29 C 10.829708 11.836214 11.702475 10.525805 9.386737 30 C 10.289516 11.394261 11.422161 10.340307 9.114323 31 C 8.930848 10.057821 10.142553 9.109214 7.852505 32 H 7.748397 8.150806 7.825695 7.042839 6.581669 33 H 9.020383 9.952449 9.970397 9.050011 8.020052 34 H 5.125771 6.001417 5.830361 4.707111 3.532584 35 H 6.794486 8.060653 8.386915 7.530335 6.158651 36 H 2.929847 4.248330 5.263275 5.269921 4.273334 37 H 1.084300 2.132828 3.384489 3.864715 3.394562 38 H 2.146714 1.083865 2.151684 3.398566 3.866344 39 H 3.864545 3.398788 2.151029 1.083874 2.146594 40 H 3.387742 3.865423 3.390583 2.142908 1.082923 41 H 8.287299 9.077955 8.702604 7.432839 6.452926 42 H 11.908004 12.903910 12.742887 11.547008 10.429348 43 H 10.999980 12.156944 12.270315 11.237133 9.978940 44 H 7.031972 8.173888 8.474012 7.697410 6.475762 45 H 5.349337 6.435038 6.718967 5.995538 4.815818 46 H 6.457918 7.445214 7.325138 6.169534 4.939439 47 H 6.796127 7.952884 8.107600 7.142269 5.829527 48 H 7.840003 8.942375 8.943346 7.832579 6.550920 26 27 28 29 30 26 C 0.000000 27 C 1.391503 0.000000 28 C 2.401596 1.384200 0.000000 29 C 2.819042 2.426260 1.383715 0.000000 30 C 2.439847 2.785400 2.380318 1.389162 0.000000 31 C 1.392018 2.375702 2.715988 2.388259 1.381737 32 H 5.611191 5.565088 6.393627 7.183265 7.219701 33 H 3.042486 3.465639 3.851068 3.894945 3.512473 34 H 3.200588 3.615388 4.999199 5.878811 5.635880 35 H 2.748551 4.026956 4.977994 5.028876 4.074316 36 H 7.296771 8.323486 9.605285 10.017148 9.187636 37 H 8.320222 9.150287 10.514463 11.137131 10.473182 38 H 10.033081 10.637710 12.021284 12.827383 12.339153 39 H 8.129316 8.196518 9.492376 10.609812 10.565610 40 H 5.882550 6.142470 7.491644 8.485968 8.305999 41 H 2.144383 1.081196 2.145003 3.400266 3.866452 42 H 3.901656 3.398303 2.140392 1.082985 2.165469 43 H 3.404190 3.867991 3.379519 2.166318 1.083310 44 H 2.715883 3.950145 4.873026 4.922467 3.995794 45 H 3.453893 4.477243 5.691275 6.104809 5.400336 46 H 3.319477 3.663883 4.763940 5.475733 5.252231 47 H 4.013049 4.736091 5.662116 5.993875 5.440482 48 H 2.672868 3.196270 3.950847 4.277649 3.897139 31 32 33 34 35 31 C 0.000000 32 H 6.484179 0.000000 33 H 3.058050 4.158325 0.000000 34 H 4.434021 4.813883 4.816621 0.000000 35 H 2.805678 7.113711 4.799869 3.531237 0.000000 36 H 7.828974 8.694221 8.580995 5.281798 5.211964 37 H 9.095159 8.248675 9.230545 5.663673 6.806588 38 H 10.989037 8.917809 10.804145 7.026664 8.930614 39 H 9.408446 7.052606 9.293402 4.979130 8.067627 40 H 7.099981 6.206935 7.412934 2.735781 5.613691 41 H 3.363472 5.185637 4.003868 3.177907 4.516374 42 H 3.384168 7.960794 4.657247 6.930559 6.037167 43 H 2.129962 8.021484 4.066389 6.552274 4.539121 44 H 2.769593 5.161906 2.730918 3.613196 2.597164 45 H 4.082200 4.579251 3.808920 2.518532 3.043901 46 H 4.256721 7.273137 6.134435 2.689463 3.057177 47 H 4.448097 8.510557 6.798303 3.946028 2.526059 48 H 3.098733 7.811010 5.669955 3.789180 2.475704 36 37 38 39 40 36 H 0.000000 37 H 2.316762 0.000000 38 H 4.714178 2.460134 0.000000 39 H 6.282428 4.948522 4.291487 0.000000 40 H 4.739779 4.288344 4.949254 2.474855 0.000000 41 H 8.239728 8.838790 10.122425 7.367567 5.472138 42 H 11.080502 12.220012 13.899503 11.590934 9.509497 43 H 9.681452 11.098152 13.068819 11.516905 9.215029 44 H 6.044494 7.053662 8.983261 8.205021 6.031531 45 H 4.832124 5.466264 7.259073 6.560262 4.499425 46 H 5.805601 6.889811 8.471039 6.396512 4.057641 47 H 5.369774 6.978709 8.883832 7.561408 5.168209 48 H 6.699734 8.115989 9.932325 8.099072 5.711262 41 42 43 44 45 41 H 0.000000 42 H 4.279948 0.000000 43 H 4.949125 2.532382 0.000000 44 H 4.441112 5.918899 4.469089 0.000000 45 H 4.560347 7.160121 6.041180 1.774024 0.000000 46 H 3.500049 6.437167 6.087538 4.752839 4.375684 47 H 4.901315 6.914890 6.022481 4.939912 4.826519 48 H 3.548287 5.179384 4.598713 4.434764 4.737122 46 47 48 46 H 0.000000 47 H 1.776647 0.000000 48 H 1.771009 1.771515 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2337990 0.0735466 0.0655798 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1356210153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0945142830 Hartrees. 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-44707.chk" B after Tr= 0.000954 -0.000306 0.000226 Rot= 1.000000 0.000008 0.000010 -0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827035 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006242 0.000008987 -0.000008736 2 9 0.000016097 0.000000773 -0.000001808 3 9 -0.000002593 0.000000686 0.000002070 4 8 0.000005103 0.000012471 0.000011002 5 7 -0.000022431 0.000011808 -0.000036799 6 7 -0.000016423 -0.000020700 0.000023737 7 7 0.000004512 -0.000002460 -0.000029231 8 7 -0.000018271 0.000014368 0.000004889 9 7 0.000010806 -0.000007402 0.000007091 10 6 -0.000002087 0.000019629 -0.000013127 11 6 0.000017792 0.000008209 0.000041776 12 6 0.000019173 -0.000007324 -0.000015590 13 6 -0.000011327 -0.000016776 -0.000011562 14 6 -0.000000021 0.000002603 0.000005801 15 6 0.000000837 0.000010048 -0.000007477 16 6 0.000006215 0.000000512 -0.000015843 17 6 0.000001745 -0.000003196 0.000014108 18 6 0.000020674 -0.000002501 -0.000000342 19 6 -0.000016751 0.000013237 -0.000015560 20 6 0.000001080 -0.000008748 -0.000002722 21 6 -0.000001800 0.000005999 0.000000888 22 6 -0.000002335 0.000003866 -0.000001586 23 6 0.000008439 -0.000007869 0.000016989 24 6 0.000003974 -0.000002271 -0.000002257 25 6 -0.000008947 0.000005727 0.000001079 26 6 -0.000021831 -0.000000358 -0.000000512 27 6 0.000007046 0.000000080 -0.000001065 28 6 0.000007542 0.000002073 -0.000008045 29 6 0.000008981 0.000003026 -0.000002951 30 6 -0.000007659 0.000004251 0.000002540 31 6 -0.000016609 0.000006397 0.000005586 32 1 0.000001452 -0.000000076 0.000002599 33 1 0.000003858 -0.000002236 0.000006894 34 1 0.000012679 -0.000018449 0.000016265 35 1 0.000010612 -0.000012863 0.000005996 36 1 -0.000000420 -0.000002187 0.000001654 37 1 -0.000002294 -0.000001444 -0.000000879 38 1 -0.000003371 -0.000001985 0.000001091 39 1 0.000002807 -0.000001699 -0.000001991 40 1 -0.000000156 0.000001241 -0.000006261 41 1 0.000000432 -0.000003479 0.000002398 42 1 -0.000003243 -0.000002716 -0.000000247 43 1 0.000002509 -0.000005295 -0.000001060 44 1 -0.000002328 0.000004362 0.000006582 45 1 -0.000006961 -0.000009470 0.000009101 46 1 -0.000000559 0.000000567 0.000003580 47 1 0.000000884 -0.000000014 -0.000001409 48 1 -0.000000591 0.000000595 -0.000006659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041776 RMS 0.000010202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033371 RMS 0.000006420 Search for a local minimum. Step number 209 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 DE= 3.18D-08 DEPred=-2.21D-09 R=-1.44D+01 Trust test=-1.44D+01 RLast= 2.27D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00012 0.00235 0.00277 0.00309 0.00366 Eigenvalues --- 0.00600 0.00778 0.00996 0.01214 0.01351 Eigenvalues --- 0.01521 0.01558 0.01740 0.01790 0.01879 Eigenvalues --- 0.01908 0.01988 0.02046 0.02064 0.02108 Eigenvalues --- 0.02147 0.02182 0.02204 0.02221 0.02311 Eigenvalues --- 0.02409 0.02448 0.02509 0.02570 0.02601 Eigenvalues --- 0.02808 0.03108 0.03528 0.03968 0.04200 Eigenvalues --- 0.04591 0.04680 0.04752 0.05130 0.05454 Eigenvalues --- 0.05498 0.05623 0.05982 0.06165 0.06534 Eigenvalues --- 0.07446 0.07802 0.08561 0.08981 0.11452 Eigenvalues --- 0.11770 0.13022 0.13453 0.14290 0.14335 Eigenvalues --- 0.14555 0.14707 0.15160 0.15193 0.15397 Eigenvalues --- 0.15510 0.15806 0.15891 0.15982 0.16615 Eigenvalues --- 0.17255 0.18211 0.18614 0.19114 0.20184 Eigenvalues --- 0.20275 0.20835 0.21402 0.21949 0.22020 Eigenvalues --- 0.22094 0.22465 0.22522 0.23035 0.23198 Eigenvalues --- 0.23470 0.24176 0.25291 0.25450 0.26179 Eigenvalues --- 0.26499 0.27465 0.28363 0.28674 0.29451 Eigenvalues --- 0.30910 0.31579 0.31623 0.32477 0.33670 Eigenvalues --- 0.34046 0.34335 0.34518 0.34704 0.34832 Eigenvalues --- 0.35207 0.35392 0.35525 0.35663 0.35716 Eigenvalues --- 0.35871 0.35935 0.36118 0.36662 0.37025 Eigenvalues --- 0.37224 0.37931 0.38484 0.38925 0.39870 Eigenvalues --- 0.40102 0.41383 0.41885 0.42464 0.42744 Eigenvalues --- 0.43856 0.45053 0.45590 0.46431 0.47351 Eigenvalues --- 0.47790 0.48686 0.49351 0.50300 0.51103 Eigenvalues --- 0.51572 0.52344 0.52984 0.54564 0.56563 Eigenvalues --- 0.61472 0.62800 1.27507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-6.72599494D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. 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=T Rises=F RFO-DIIS coefs: 0.04423 1.07645 -0.17769 0.05701 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00062262 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28310 0.00000 0.00000 0.00001 0.00001 3.28311 R2 3.25230 0.00002 0.00007 -0.00001 0.00006 3.25236 R3 2.56803 -0.00001 -0.00005 0.00001 -0.00004 2.56799 R4 2.53437 -0.00000 -0.00001 0.00000 -0.00001 2.53436 R5 2.65093 0.00002 0.00003 -0.00000 0.00002 2.65095 R6 1.84001 0.00002 0.00002 0.00001 0.00003 1.84004 R7 2.55410 0.00000 0.00005 0.00000 0.00005 2.55414 R8 2.54573 -0.00001 -0.00002 -0.00001 -0.00003 2.54570 R9 2.72668 -0.00000 -0.00000 -0.00002 -0.00002 2.72666 R10 2.48933 0.00002 0.00004 -0.00001 0.00004 2.48936 R11 2.56826 -0.00000 0.00000 0.00000 0.00001 2.56827 R12 2.48549 -0.00001 -0.00003 0.00000 -0.00002 2.48546 R13 2.45422 -0.00001 -0.00001 -0.00001 -0.00002 2.45421 R14 2.60923 -0.00000 -0.00004 0.00002 -0.00002 2.60921 R15 2.18566 0.00001 0.00001 -0.00000 0.00001 2.18567 R16 2.04180 0.00000 0.00000 0.00001 0.00001 2.04181 R17 2.04207 -0.00001 -0.00001 -0.00000 -0.00002 2.04206 R18 2.93060 -0.00000 -0.00004 0.00002 -0.00001 2.93059 R19 2.06057 0.00000 -0.00000 0.00001 0.00000 2.06057 R20 2.05877 0.00001 0.00002 0.00001 0.00003 2.05881 R21 2.95061 -0.00002 -0.00005 0.00001 -0.00003 2.95057 R22 2.87828 0.00000 0.00002 -0.00001 0.00000 2.87829 R23 2.89799 -0.00000 -0.00001 -0.00001 -0.00002 2.89797 R24 2.84364 -0.00001 -0.00004 -0.00002 -0.00005 2.84359 R25 2.06390 -0.00002 -0.00003 -0.00001 -0.00004 2.06386 R26 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 -0.00000 0.00001 -0.00001 -0.00000 2.06391 R28 2.06257 0.00001 0.00000 0.00001 0.00001 2.06258 R29 2.57709 0.00000 0.00001 0.00000 0.00002 2.57710 R30 2.03926 0.00000 0.00001 -0.00000 0.00000 2.03926 R31 2.78287 -0.00001 -0.00003 0.00002 -0.00002 2.78286 R32 2.71124 -0.00001 -0.00003 0.00000 -0.00003 2.71120 R33 2.64195 -0.00000 -0.00001 0.00001 0.00000 2.64195 R34 2.64078 -0.00001 -0.00003 0.00001 -0.00002 2.64076 R35 2.61441 0.00000 -0.00001 0.00001 -0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64085 0.00001 0.00001 0.00000 0.00001 2.64086 R38 2.04821 0.00000 0.00000 0.00000 0.00001 2.04821 R39 2.63927 0.00001 0.00002 -0.00000 0.00002 2.63929 R40 2.61615 0.00001 0.00000 0.00001 0.00001 2.61616 R41 2.04823 0.00000 0.00001 0.00000 0.00001 2.04824 R42 2.04643 0.00001 0.00001 0.00001 0.00002 2.04644 R43 2.62956 0.00001 0.00002 0.00000 0.00002 2.62958 R44 2.63053 0.00000 0.00002 -0.00001 0.00001 2.63054 R45 2.61576 0.00001 0.00002 -0.00000 0.00001 2.61577 R46 2.04316 0.00000 0.00001 -0.00000 0.00001 2.04317 R47 2.61484 0.00000 -0.00001 0.00001 0.00000 2.61484 R48 2.62514 0.00001 0.00001 0.00001 0.00002 2.62515 R49 2.04654 -0.00000 -0.00001 0.00000 -0.00000 2.04654 R50 2.61110 0.00000 -0.00000 0.00000 0.00000 2.61111 R51 2.04716 -0.00000 -0.00001 0.00000 -0.00001 2.04715 A1 1.55984 -0.00000 -0.00001 0.00001 -0.00000 1.55983 A2 1.87115 0.00003 0.00012 0.00003 0.00015 1.87130 A3 1.91142 -0.00001 -0.00001 -0.00001 -0.00003 1.91139 A4 2.10256 -0.00002 -0.00008 -0.00000 -0.00008 2.10248 A5 2.26605 0.00002 0.00009 0.00001 0.00010 2.26616 A6 1.78739 -0.00001 -0.00004 0.00001 -0.00003 1.78736 A7 1.78771 -0.00001 -0.00004 -0.00001 -0.00004 1.78766 A8 1.96256 0.00001 0.00004 0.00001 0.00004 1.96260 A9 2.00992 0.00001 0.00003 -0.00000 0.00003 2.00995 A10 2.12368 -0.00001 -0.00004 0.00001 -0.00003 2.12365 A11 2.14956 -0.00000 0.00001 -0.00001 0.00000 2.14956 A12 1.92828 0.00002 0.00006 0.00001 0.00007 1.92835 A13 2.14306 -0.00001 -0.00003 -0.00000 -0.00004 2.14303 A14 2.21184 -0.00001 -0.00002 -0.00001 -0.00003 2.21180 A15 1.95286 0.00001 0.00004 0.00002 0.00005 1.95291 A16 1.91094 -0.00001 -0.00001 -0.00000 -0.00001 1.91093 A17 1.85397 0.00000 -0.00001 0.00002 0.00001 1.85398 A18 1.92470 0.00001 0.00009 0.00001 0.00009 1.92479 A19 1.91816 -0.00001 -0.00008 -0.00003 -0.00010 1.91805 A20 1.90141 -0.00000 -0.00004 -0.00001 -0.00005 1.90135 A21 1.91815 -0.00001 -0.00006 -0.00002 -0.00008 1.91807 A22 1.92535 0.00001 0.00006 0.00002 0.00007 1.92542 A23 1.86595 0.00001 0.00008 -0.00001 0.00007 1.86601 A24 1.91943 -0.00000 -0.00003 -0.00000 -0.00003 1.91940 A25 1.90631 0.00001 0.00006 -0.00000 0.00006 1.90637 A26 1.92791 -0.00001 -0.00011 0.00002 -0.00008 1.92782 A27 1.93839 -0.00001 -0.00001 -0.00000 -0.00001 1.93838 A28 1.92834 -0.00001 -0.00007 0.00001 -0.00005 1.92828 A29 1.88524 0.00001 0.00000 -0.00002 -0.00001 1.88523 A30 1.91037 0.00002 0.00013 0.00001 0.00014 1.91051 A31 1.90817 -0.00000 -0.00002 -0.00000 -0.00002 1.90815 A32 1.89252 -0.00001 -0.00004 -0.00000 -0.00004 1.89248 A33 1.91400 -0.00000 -0.00002 0.00001 -0.00001 1.91399 A34 1.93144 0.00000 0.00000 0.00000 0.00000 1.93145 A35 1.92998 0.00000 0.00001 0.00001 0.00001 1.93000 A36 1.90152 0.00000 -0.00002 -0.00000 -0.00002 1.90150 A37 1.89356 0.00000 0.00003 -0.00001 0.00002 1.89358 A38 1.89263 -0.00000 -0.00000 -0.00000 -0.00000 1.89263 A39 1.98378 -0.00000 -0.00001 -0.00001 -0.00002 1.98376 A40 2.13773 0.00001 0.00007 0.00000 0.00007 2.13780 A41 2.16153 -0.00000 -0.00005 0.00001 -0.00005 2.16148 A42 1.92863 -0.00000 -0.00001 -0.00000 -0.00001 1.92862 A43 2.11514 0.00000 -0.00001 0.00001 0.00000 2.11514 A44 2.23917 0.00000 0.00002 -0.00001 0.00001 2.23918 A45 1.98989 -0.00000 -0.00001 -0.00000 -0.00001 1.98988 A46 2.08300 0.00001 0.00002 -0.00000 0.00002 2.08302 A47 2.21024 -0.00000 -0.00002 0.00000 -0.00001 2.21023 A48 2.11538 -0.00000 -0.00000 -0.00000 -0.00001 2.11537 A49 2.09194 -0.00000 -0.00001 -0.00000 -0.00001 2.09193 A50 2.07586 0.00001 0.00002 0.00000 0.00002 2.07588 A51 2.10805 -0.00000 -0.00000 -0.00000 -0.00001 2.10804 A52 2.09622 -0.00000 0.00001 -0.00001 -0.00000 2.09622 A53 2.07873 0.00000 -0.00000 0.00001 0.00001 2.07874 A54 2.09142 -0.00000 0.00000 0.00000 0.00000 2.09142 A55 2.10214 -0.00000 -0.00001 0.00000 -0.00001 2.10213 A56 2.08958 0.00000 0.00001 -0.00000 0.00001 2.08960 A57 2.09397 0.00001 0.00006 -0.00001 0.00005 2.09402 A58 2.09755 -0.00001 -0.00005 0.00000 -0.00004 2.09750 A59 2.09166 -0.00000 -0.00001 0.00000 -0.00001 2.09166 A60 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A61 2.08973 0.00000 0.00000 -0.00000 0.00000 2.08973 A62 2.10055 0.00000 -0.00000 0.00000 0.00000 2.10055 A63 2.10641 -0.00000 -0.00001 -0.00000 -0.00001 2.10640 A64 2.08101 -0.00000 -0.00001 -0.00001 -0.00001 2.08099 A65 2.09576 0.00000 0.00001 0.00001 0.00002 2.09578 A66 2.10510 -0.00000 -0.00002 0.00000 -0.00002 2.10508 A67 2.13234 -0.00000 0.00000 0.00000 0.00000 2.13234 A68 2.04529 0.00000 0.00002 -0.00000 0.00002 2.04530 A69 2.09118 0.00000 -0.00000 0.00000 0.00000 2.09118 A70 2.09004 -0.00000 -0.00004 0.00001 -0.00003 2.09001 A71 2.10192 0.00000 0.00004 -0.00002 0.00003 2.10194 A72 2.07173 0.00000 0.00000 0.00000 0.00001 2.07174 A73 2.07410 0.00000 0.00001 -0.00000 0.00001 2.07411 A74 2.13736 -0.00000 -0.00002 -0.00000 -0.00002 2.13734 A75 2.06440 0.00000 0.00001 -0.00000 0.00001 2.06441 A76 2.09255 0.00000 0.00002 -0.00000 0.00001 2.09257 A77 2.12623 -0.00000 -0.00003 0.00001 -0.00003 2.12621 A78 2.07804 0.00000 0.00002 -0.00001 0.00001 2.07805 A79 2.12721 -0.00000 -0.00004 0.00001 -0.00002 2.12719 A80 2.07794 0.00000 0.00002 -0.00001 0.00001 2.07795 A81 2.07980 -0.00000 -0.00000 -0.00000 -0.00000 2.07980 A82 2.05324 0.00001 0.00003 -0.00000 0.00003 2.05327 A83 2.15011 -0.00000 -0.00003 0.00001 -0.00002 2.15009 A84 3.13941 0.00001 0.00010 -0.00001 0.00009 3.13950 A85 3.14449 0.00000 0.00007 -0.00003 0.00004 3.14453 D1 -0.00081 -0.00000 -0.00008 0.00001 -0.00007 -0.00088 D2 3.12311 0.00000 0.00018 0.00005 0.00023 3.12334 D3 0.00785 0.00000 0.00002 -0.00001 0.00001 0.00786 D4 -3.11168 0.00000 0.00011 -0.00001 0.00010 -3.11157 D5 1.15792 -0.00000 0.00031 0.00006 0.00037 1.15829 D6 -0.96141 0.00000 0.00034 0.00007 0.00041 -0.96100 D7 -3.05829 0.00000 0.00040 0.00003 0.00043 -3.05786 D8 0.00905 -0.00001 -0.00009 0.00001 -0.00008 0.00897 D9 3.07350 -0.00000 -0.00015 -0.00000 -0.00015 3.07335 D10 -0.01127 0.00001 0.00018 -0.00002 0.00016 -0.01111 D11 3.13152 0.00000 0.00001 0.00003 0.00003 3.13155 D12 -3.06625 0.00001 0.00025 -0.00001 0.00024 -3.06601 D13 0.07654 0.00000 0.00007 0.00004 0.00012 0.07666 D14 -1.59060 0.00000 0.00000 0.00008 0.00008 -1.59052 D15 2.55327 -0.00000 -0.00013 0.00006 -0.00007 2.55320 D16 0.50266 -0.00000 -0.00008 0.00007 -0.00001 0.50265 D17 1.45626 0.00001 -0.00007 0.00006 -0.00001 1.45625 D18 -0.68307 -0.00000 -0.00020 0.00004 -0.00016 -0.68322 D19 -2.73368 0.00000 -0.00015 0.00005 -0.00010 -2.73377 D20 -0.00428 -0.00000 -0.00002 0.00001 -0.00001 -0.00429 D21 3.13072 0.00000 0.00001 0.00001 0.00001 3.13073 D22 -0.00218 0.00001 0.00013 -0.00002 0.00010 -0.00208 D23 -3.13707 0.00000 0.00010 -0.00002 0.00008 -3.13699 D24 0.00796 -0.00001 -0.00018 0.00003 -0.00015 0.00781 D25 -3.13489 -0.00000 0.00001 -0.00003 -0.00002 -3.13491 D26 -0.00647 0.00000 0.00012 -0.00001 0.00011 -0.00636 D27 -3.13011 -0.00000 -0.00014 -0.00006 -0.00020 -3.13031 D28 0.01288 -0.00000 -0.00011 0.00001 -0.00010 0.01278 D29 -3.13971 -0.00000 -0.00020 0.00002 -0.00018 -3.13989 D30 0.88813 0.00000 0.00023 -0.00007 0.00016 0.88829 D31 3.01100 0.00000 0.00024 -0.00006 0.00018 3.01117 D32 -1.15377 -0.00000 0.00013 -0.00004 0.00009 -1.15368 D33 3.01959 0.00000 0.00031 -0.00006 0.00025 3.01984 D34 -1.14072 0.00001 0.00032 -0.00005 0.00027 -1.14046 D35 0.97769 -0.00000 0.00021 -0.00003 0.00018 0.97787 D36 -1.16711 -0.00000 0.00026 -0.00009 0.00018 -1.16693 D37 0.95576 0.00000 0.00028 -0.00008 0.00020 0.95596 D38 3.07418 -0.00001 0.00017 -0.00006 0.00011 3.07429 D39 -1.01738 -0.00001 0.00002 -0.00007 -0.00005 -1.01743 D40 1.10601 0.00000 0.00013 -0.00004 0.00008 1.10609 D41 -3.10976 -0.00000 0.00005 -0.00005 -0.00000 -3.10976 D42 -3.13595 -0.00000 0.00007 -0.00005 0.00003 -3.13592 D43 -1.01256 0.00001 0.00018 -0.00003 0.00016 -1.01240 D44 1.05486 0.00000 0.00010 -0.00003 0.00007 1.05493 D45 1.04178 -0.00000 0.00008 -0.00006 0.00003 1.04181 D46 -3.11801 0.00001 0.00019 -0.00004 0.00016 -3.11785 D47 -1.05059 0.00000 0.00011 -0.00004 0.00007 -1.05052 D48 -0.03178 0.00001 0.00030 0.00002 0.00032 -0.03146 D49 -3.13978 0.00001 0.00021 0.00003 0.00024 -3.13954 D50 2.04289 0.00000 0.00030 -0.00001 0.00030 2.04318 D51 -1.06511 0.00000 0.00022 -0.00001 0.00021 -1.06490 D52 -2.12703 -0.00000 0.00024 0.00000 0.00024 -2.12679 D53 1.04816 -0.00000 0.00016 0.00000 0.00016 1.04832 D54 0.99071 -0.00000 0.00012 0.00008 0.00020 0.99091 D55 3.08893 -0.00000 0.00008 0.00009 0.00017 3.08910 D56 -1.09673 -0.00000 0.00009 0.00009 0.00018 -1.09656 D57 -1.14315 0.00000 0.00012 0.00006 0.00018 -1.14297 D58 0.95507 0.00000 0.00009 0.00006 0.00015 0.95522 D59 3.05260 0.00000 0.00009 0.00007 0.00016 3.05275 D60 3.06938 0.00000 0.00010 0.00006 0.00016 3.06954 D61 -1.11558 -0.00000 0.00007 0.00006 0.00013 -1.11545 D62 0.98194 -0.00000 0.00007 0.00006 0.00013 0.98208 D63 2.39304 -0.00000 -0.00081 -0.00005 -0.00087 2.39217 D64 -0.76805 0.00000 -0.00053 -0.00001 -0.00053 -0.76858 D65 -1.75028 -0.00000 -0.00079 -0.00004 -0.00083 -1.75111 D66 1.37181 0.00000 -0.00050 0.00001 -0.00049 1.37132 D67 0.33007 -0.00000 -0.00076 -0.00004 -0.00080 0.32927 D68 -2.83102 0.00000 -0.00047 0.00001 -0.00046 -2.83149 D69 -0.01321 0.00000 0.00005 0.00000 0.00005 -0.01316 D70 3.14033 0.00000 0.00014 -0.00001 0.00013 3.14046 D71 3.10433 -0.00000 -0.00006 0.00001 -0.00005 3.10428 D72 -0.02532 0.00000 0.00004 -0.00001 0.00003 -0.02529 D73 2.85358 0.00000 0.00006 0.00003 0.00009 2.85367 D74 -0.28898 0.00000 0.00007 0.00002 0.00009 -0.28888 D75 -0.30053 -0.00000 -0.00004 0.00005 0.00000 -0.30052 D76 2.84010 -0.00000 -0.00003 0.00004 0.00000 2.84011 D77 3.12814 -0.00000 -0.00002 -0.00001 -0.00003 3.12811 D78 -0.03437 0.00000 0.00005 -0.00001 0.00004 -0.03433 D79 -0.01250 -0.00000 -0.00003 0.00000 -0.00003 -0.01253 D80 3.10818 0.00000 0.00004 0.00000 0.00004 3.10822 D81 -3.13132 0.00000 0.00004 -0.00001 0.00003 -3.13129 D82 0.00514 0.00000 -0.00000 0.00001 0.00001 0.00514 D83 0.00933 0.00000 0.00005 -0.00002 0.00003 0.00936 D84 -3.13740 0.00000 0.00001 -0.00000 0.00001 -3.13739 D85 0.00664 0.00000 0.00000 0.00001 0.00002 0.00666 D86 3.13837 0.00000 0.00005 0.00003 0.00008 3.13845 D87 -3.11424 -0.00000 -0.00007 0.00001 -0.00005 -3.11429 D88 0.01749 0.00000 -0.00002 0.00002 0.00001 0.01750 D89 3.14112 0.00000 0.00001 -0.00001 0.00000 3.14112 D90 0.00251 -0.00000 0.00001 -0.00001 -0.00000 0.00251 D91 0.00932 -0.00000 -0.00004 -0.00002 -0.00006 0.00926 D92 -3.12929 -0.00000 -0.00004 -0.00003 -0.00007 -3.12936 D93 3.13896 -0.00000 0.00001 -0.00001 -0.00000 3.13895 D94 -0.00107 0.00000 0.00003 -0.00002 0.00001 -0.00106 D95 -0.00563 0.00000 0.00001 -0.00000 0.00001 -0.00562 D96 3.13753 0.00000 0.00004 -0.00002 0.00002 3.13755 D97 -0.00037 -0.00000 -0.00004 0.00002 -0.00002 -0.00039 D98 -3.13678 0.00000 0.00000 0.00000 0.00001 -3.13678 D99 3.13965 -0.00000 -0.00007 0.00004 -0.00003 3.13962 D100 0.00323 -0.00000 -0.00003 0.00002 -0.00001 0.00323 D101 -3.11090 -0.00000 -0.00014 0.00002 -0.00013 -3.11103 D102 0.01930 0.00000 -0.00007 0.00001 -0.00005 0.01924 D103 -0.00128 -0.00000 -0.00006 0.00002 -0.00005 -0.00132 D104 3.12892 0.00000 0.00002 0.00001 0.00003 3.12895 D105 -0.02441 0.00000 0.00017 -0.00001 0.00016 -0.02425 D106 3.10828 0.00000 0.00021 -0.00002 0.00020 3.10847 D107 -3.13350 0.00000 0.00009 -0.00001 0.00008 -3.13342 D108 -0.00081 0.00000 0.00013 -0.00001 0.00011 -0.00070 D109 -3.14082 0.00000 0.00004 -0.00001 0.00003 -3.14079 D110 0.00250 -0.00000 -0.00004 0.00001 -0.00004 0.00246 D111 0.01224 -0.00000 -0.00004 -0.00001 -0.00004 0.01220 D112 -3.12763 -0.00000 -0.00012 0.00001 -0.00011 -3.12774 D113 -3.14141 -0.00000 0.00000 -0.00001 -0.00001 -3.14142 D114 -0.00186 0.00000 0.00010 -0.00001 0.00009 -0.00177 D115 -0.00154 0.00000 0.00009 -0.00003 0.00006 -0.00148 D116 3.13800 0.00000 0.00018 -0.00002 0.00016 3.13816 D117 -0.00055 -0.00000 -0.00002 0.00003 0.00001 -0.00055 D118 3.14117 0.00000 0.00004 0.00002 0.00006 3.14123 D119 -3.14006 -0.00000 -0.00012 0.00002 -0.00010 -3.14015 D120 0.00166 -0.00000 -0.00006 0.00002 -0.00004 0.00162 D121 3.13456 -0.00000 -0.00005 -0.00002 -0.00007 3.13450 D122 0.00175 -0.00000 -0.00009 -0.00001 -0.00010 0.00165 D123 -0.00715 -0.00000 -0.00011 -0.00001 -0.00012 -0.00727 D124 -3.13997 -0.00000 -0.00014 -0.00000 -0.00015 -3.14012 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002912 0.000006 NO RMS Displacement 0.000623 0.000004 NO Predicted change in Energy=-3.360767D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003735 7.876505 6.631083 2 9 0 -2.037012 10.798955 2.859960 3 9 0 2.342060 9.516975 -0.057534 4 8 0 1.068429 8.394003 4.422439 5 7 0 1.132556 11.116129 5.112521 6 7 0 2.111687 10.809771 5.992438 7 7 0 2.806427 12.409969 4.556654 8 7 0 -0.505591 7.375497 6.475061 9 7 0 3.789881 4.382620 12.017843 10 6 0 3.088134 11.611687 5.619881 11 6 0 1.571725 12.064842 4.262918 12 6 0 -0.112503 10.386961 5.120435 13 6 0 -0.073886 9.166365 4.164595 14 6 0 -1.363311 8.304994 4.347134 15 6 0 -1.347243 7.085088 3.417985 16 6 0 -1.492533 7.846454 5.774494 17 6 0 -2.215678 7.206465 8.006624 18 6 0 -0.890197 7.013116 7.750673 19 6 0 3.003236 4.831837 11.298723 20 6 0 0.112397 6.461249 8.677425 21 6 0 -0.129322 6.399515 10.053043 22 6 0 0.812306 5.864743 10.914081 23 6 0 2.024237 5.386517 10.408625 24 6 0 2.280144 5.453511 9.037251 25 6 0 1.330315 5.986949 8.182924 26 6 0 0.038767 9.658081 2.727435 27 6 0 1.154997 9.346309 1.957281 28 6 0 1.257123 9.832066 0.665136 29 6 0 0.283180 10.631325 0.093043 30 6 0 -0.835647 10.950722 0.851994 31 6 0 -0.934579 10.461729 2.140520 32 1 0 4.037369 11.627569 6.135764 33 1 0 0.962400 12.462187 3.463821 34 1 0 0.964552 8.014187 5.312977 35 1 0 -2.224909 8.931459 4.106363 36 1 0 -2.763550 6.975407 8.907165 37 1 0 -1.054895 6.790475 10.460685 38 1 0 0.620384 5.822254 11.979975 39 1 0 3.222249 5.085527 8.647611 40 1 0 1.524121 6.036098 7.118610 41 1 0 1.941969 8.734602 2.376190 42 1 0 0.407216 10.991254 -0.920821 43 1 0 -1.632902 11.572121 0.462387 44 1 0 -0.928004 11.056608 4.845624 45 1 0 -0.261633 10.050349 6.145815 46 1 0 -0.449633 6.493821 3.603984 47 1 0 -2.225861 6.459145 3.588495 48 1 0 -1.344597 7.399000 2.372633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867919 0.000000 3 F 8.718157 5.415858 0.000000 4 O 4.661377 4.227162 4.790966 0.000000 5 N 5.469012 3.901384 5.545237 2.808966 0.000000 6 N 5.931228 5.198485 6.190844 3.064183 1.351594 7 N 7.655948 5.378945 5.465874 4.377971 2.187431 8 N 2.552661 5.209057 7.441091 2.779955 4.304924 9 N 9.347601 12.609078 13.201231 9.010419 10.004248 10 C 7.216993 5.877485 6.097334 3.983286 2.080211 11 C 6.639669 4.073543 5.074579 3.708613 1.347127 12 C 4.116269 2.997203 5.795957 2.419438 1.442886 13 C 4.041202 2.867279 4.877100 1.402822 2.481057 14 C 2.844471 2.980839 5.882157 2.434533 3.836358 15 C 3.700582 3.818374 5.621767 2.925348 5.026942 16 C 1.737349 4.184283 7.176858 2.947268 4.245005 17 C 1.721076 6.279017 9.546836 5.004197 5.905250 18 C 2.542827 6.290217 8.813903 4.101244 5.280728 19 C 8.193935 11.498840 12.302530 7.982217 9.014480 20 C 3.987575 7.568260 9.518843 4.770161 5.951233 21 C 4.706758 8.644930 10.865084 6.092315 6.946045 22 C 6.078934 9.865796 11.664274 6.971669 7.831840 23 C 6.763902 10.137582 11.256206 6.767050 7.853169 24 C 6.291258 9.239618 9.961460 5.604573 6.984676 25 C 4.976207 7.926427 9.021633 4.472555 5.981218 26 C 5.260161 2.372344 3.616783 2.351836 3.001818 27 C 6.426492 3.621316 2.344723 2.644122 3.617776 28 C 7.587599 4.074733 1.341128 4.027525 4.630720 29 C 7.819131 3.614861 2.345941 4.936182 5.113867 30 C 6.895599 2.344832 3.602873 4.786480 4.696091 31 C 5.579421 1.358924 4.057138 3.673512 3.678870 32 H 7.993308 6.950942 6.759113 4.712328 3.121944 33 H 6.840340 3.482451 4.793503 4.180946 2.135190 34 H 4.183738 4.773008 5.744414 0.973709 3.112948 35 H 2.844944 2.253079 6.207904 3.351841 4.130098 36 H 2.459719 7.191389 10.625095 6.067062 6.835536 37 H 4.432075 8.648901 11.384465 6.598501 7.217969 38 H 6.779737 10.723991 12.708924 7.995686 8.686159 39 H 7.114692 9.685040 9.807753 5.782477 7.296015 40 H 4.911849 7.314545 8.017641 3.610638 5.475804 41 H 6.580306 4.508644 2.587507 2.250826 3.716763 42 H 8.852541 4.506166 2.581160 5.977737 6.078069 43 H 7.320489 2.551361 4.504917 5.751490 5.429497 44 H 4.196376 2.288918 6.091366 3.354742 2.078626 45 H 3.532734 3.809098 6.748722 2.735429 2.036503 46 H 4.195067 4.648389 5.508150 2.566139 5.113192 47 H 3.445481 4.404586 6.596192 3.910433 5.940464 48 H 4.595122 3.503801 4.897241 3.318800 5.240260 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344802 6.324212 0.000000 9 N 8.968283 11.003402 7.624357 0.000000 10 C 1.317314 1.359068 5.620631 9.679141 0.000000 11 C 2.204088 1.315250 5.585587 11.138923 2.084753 12 C 2.426145 3.595909 3.325424 9.942583 3.463160 13 C 3.289152 4.355558 2.954967 9.974287 4.253919 14 C 4.588741 5.855035 2.475423 10.038933 5.689417 15 C 5.697830 6.848642 3.184090 10.375497 6.709025 16 C 4.671097 6.386694 1.298710 8.881523 5.931559 17 C 5.980539 8.012508 2.301881 7.754400 7.296091 18 C 5.149493 7.279616 1.380734 6.857942 6.443155 19 C 8.042836 10.145063 6.484581 1.156607 8.844366 20 C 5.487801 7.721776 2.463365 5.385441 6.688094 21 C 6.400078 8.657626 3.727744 4.825811 7.561196 22 C 7.096778 9.339881 4.870742 3.504416 8.138508 23 C 6.994429 9.175307 5.082224 2.591310 7.925698 24 C 6.163504 8.291262 4.244899 3.508567 7.089034 25 C 5.354286 7.522229 2.866255 4.830107 6.426258 26 C 4.035298 4.310322 4.421675 11.323118 4.634809 27 C 4.397667 4.343959 5.201152 11.523703 4.720551 28 C 5.483278 4.918317 6.549590 12.845049 5.573971 29 C 6.178847 5.427170 7.207824 13.912013 6.274936 30 C 5.927125 5.396167 6.671585 13.755423 6.210127 31 C 4.923226 4.860913 5.338268 12.523482 5.441561 32 H 2.097042 2.149640 6.231671 9.335384 1.080479 33 H 3.231910 2.144166 6.090729 12.101460 3.144947 34 H 3.097236 4.825705 1.979819 8.131789 4.188770 35 H 5.088359 6.133281 3.314785 10.929828 6.140259 36 H 6.853168 8.915495 3.342691 7.703656 8.157422 37 H 6.793174 9.019208 4.065610 5.629775 7.990129 38 H 7.934098 10.162798 5.829619 3.481334 8.947520 39 H 6.407048 8.399779 4.884745 3.489233 7.195548 40 H 4.939782 6.988144 2.515527 5.645365 5.981598 41 H 4.172815 4.360050 4.963714 10.738529 4.484735 42 H 7.122591 6.145868 8.282873 14.917288 7.095988 43 H 6.721949 6.096938 7.418540 14.650053 6.992102 44 H 3.258195 3.982595 4.047724 10.873880 4.127584 45 H 2.496576 4.184045 2.706059 9.111456 3.733004 46 H 5.558101 6.819847 3.003925 9.655240 6.540045 47 H 6.597061 7.853251 3.483001 10.561961 7.675530 48 H 6.056587 6.863728 4.187410 11.335409 6.923905 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334498 1.550799 0.000000 14 C 4.770533 2.548941 1.561376 0.000000 15 C 5.833716 3.914753 2.551583 1.533541 0.000000 16 C 5.428567 2.964195 2.519225 1.504763 2.480710 17 C 7.208577 4.782153 4.815565 3.914736 4.671672 18 C 6.614033 4.348079 4.261783 3.671084 4.357322 19 C 10.191572 8.873470 8.896774 8.913705 9.279539 20 C 7.281330 5.302261 5.264787 4.932396 5.493763 21 C 8.277382 6.342763 6.506332 6.140926 6.780659 22 C 9.124468 7.407568 7.565818 7.335729 7.895844 23 C 9.087051 7.585186 7.594555 7.532241 7.944877 24 C 8.185708 6.738334 6.562737 6.588089 6.884485 25 C 7.236402 5.551637 5.312950 5.228981 5.574933 26 C 3.240397 2.506112 1.523123 2.533790 3.003028 27 C 3.588879 3.563012 2.532739 3.624583 3.675320 28 C 4.245975 4.693983 3.802757 4.770297 4.680469 29 C 4.593820 5.048856 4.341790 5.120551 5.127311 30 C 4.321008 4.365816 3.838950 4.415236 4.667887 31 C 3.654602 3.092135 2.552576 3.115199 3.633719 32 H 3.127004 4.448757 5.181259 6.588326 7.550795 33 H 1.080609 2.864672 3.525254 4.844731 5.852328 34 H 4.228367 2.612886 1.929934 2.536999 3.130274 35 H 4.925143 2.758458 2.164595 1.092145 2.157139 36 H 8.140393 5.745092 5.875930 4.952005 5.670014 37 H 8.551631 6.507003 6.800586 6.305901 7.054919 38 H 9.971355 8.272059 8.529082 8.267968 8.875471 39 H 8.405986 7.187959 6.900375 7.063033 7.226859 40 H 6.671057 5.059768 4.591122 4.600677 4.799972 41 H 3.845429 3.805526 2.729191 3.872216 3.824284 42 H 5.420316 6.093607 5.424310 6.172690 6.096022 43 H 4.995643 5.041193 4.682365 5.083115 5.380579 44 H 2.757667 1.090408 2.183194 2.830081 4.241095 45 H 3.311296 1.089473 2.177593 2.737738 4.172815 46 H 5.962915 4.191637 2.756439 2.160423 1.090823 47 H 6.804436 4.716022 3.505984 2.174094 1.092175 48 H 5.817921 4.242215 2.819470 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363743 0.000000 19 C 7.734143 6.611645 5.701356 0.000000 20 C 3.594663 2.534809 1.472624 4.228845 0.000000 21 C 4.717835 3.031812 2.501269 3.717829 1.398058 22 C 5.971166 4.407064 3.771528 2.452554 2.418330 23 C 6.316180 5.201798 4.266668 1.434707 2.794143 24 C 5.532165 4.934315 3.760148 2.454301 2.417465 25 C 4.150514 3.753981 2.484056 3.720369 1.397432 26 C 3.861533 6.242017 5.752541 10.273640 6.754815 27 C 4.881607 7.248098 6.571909 10.538452 7.387213 28 C 6.132601 8.535314 7.922266 11.879579 8.767530 29 C 6.571723 8.977679 8.550295 12.907363 9.545172 30 C 5.856533 8.192232 7.943519 12.700863 9.071468 31 C 4.511845 6.830017 6.585493 11.448789 7.735059 32 H 6.708737 7.883329 6.941326 8.596950 6.968236 33 H 5.715845 7.639362 7.176460 11.125328 7.994712 34 H 2.505672 4.245234 3.222514 7.079035 3.802275 35 H 2.120441 4.264707 4.329260 9.791345 5.697328 36 H 3.491108 1.079132 2.201896 6.600777 2.930565 37 H 4.823589 2.746431 2.724125 4.583339 2.156613 38 H 6.860743 5.074131 4.646181 2.668897 3.401941 39 H 6.173062 5.871993 4.629505 2.672212 3.400688 40 H 3.766196 4.018013 2.680112 4.594711 2.145605 41 H 4.912543 7.164009 6.314249 9.796400 6.944136 42 H 7.637149 10.045071 9.628274 13.928208 10.617635 43 H 6.489898 8.735793 8.628746 13.577606 9.831273 44 H 3.389185 5.145252 4.979012 9.790041 6.073093 45 H 2.551499 3.920278 3.492198 8.027746 4.408014 46 H 2.761950 4.796876 4.202237 8.596133 5.104581 47 H 2.690908 4.480899 4.406201 9.457230 5.600417 48 H 3.434350 5.704184 5.410980 10.255197 6.538548 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019416 9.055879 9.010495 7.906703 6.701318 27 C 8.710593 9.615768 9.373406 8.157561 7.076346 28 C 10.091454 10.999018 10.737176 9.503191 8.444373 29 C 10.829588 11.836179 11.702586 10.525991 9.386847 30 C 10.289397 11.394232 11.422281 10.340499 9.114438 31 C 8.930737 10.057796 10.142679 9.109424 7.852647 32 H 7.748480 8.151289 7.826926 7.044534 6.582978 33 H 9.020294 9.952646 9.971103 9.051028 8.020848 34 H 5.125618 6.001304 5.830370 4.707235 3.532715 35 H 6.794500 8.060673 8.386916 7.530291 6.158580 36 H 2.929820 4.248297 5.263255 5.269909 4.273325 37 H 1.084300 2.132835 3.384504 3.864728 3.394566 38 H 2.146708 1.083868 2.151700 3.398587 3.866357 39 H 3.864561 3.398807 2.151046 1.083879 2.146604 40 H 3.387749 3.865442 3.390615 2.142933 1.082932 41 H 8.287156 9.077875 8.702669 7.433012 6.453052 42 H 11.907881 12.903880 12.743005 11.547192 10.429446 43 H 10.999877 12.156937 12.270453 11.237331 9.979053 44 H 7.031616 8.173757 8.474234 7.697834 6.476034 45 H 5.349069 6.434983 6.719232 5.995995 4.816154 46 H 6.457698 7.444847 7.324568 6.168818 4.938809 47 H 6.796280 7.952860 8.107283 7.141731 5.829077 48 H 7.839935 8.942176 8.942947 7.832038 6.550461 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383716 0.000000 30 C 2.439837 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375724 2.716025 2.388276 1.381738 32 H 5.611096 5.565244 6.393854 7.183377 7.219600 33 H 3.042757 3.466331 3.851887 3.895580 3.512711 34 H 3.200701 3.615455 4.999271 5.878894 5.635985 35 H 2.748390 4.026713 4.977719 5.028597 4.074112 36 H 7.296491 8.323285 9.605070 10.016838 9.187259 37 H 8.320001 9.150070 10.514252 11.136901 10.472949 38 H 10.033012 10.637630 12.021215 12.827315 12.339091 39 H 8.129655 8.196848 9.492696 10.610120 10.565921 40 H 5.882810 6.142724 7.491862 8.486144 8.306173 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716109 3.950511 4.873475 4.922891 3.996101 45 H 3.453901 4.477313 5.691407 6.104949 5.400435 46 H 3.319549 3.663761 4.763793 5.475642 5.252278 47 H 4.012873 4.735691 5.661608 5.993376 5.440165 48 H 2.672644 3.195699 3.950228 4.277161 3.896935 31 32 33 34 35 31 C 0.000000 32 H 6.483936 0.000000 33 H 3.058021 4.158281 0.000000 34 H 4.434145 4.814116 4.817061 0.000000 35 H 2.805569 7.113621 4.799775 3.531284 0.000000 36 H 7.828606 8.693433 8.580061 5.281666 5.211907 37 H 9.094929 8.248247 9.230054 5.663438 6.806626 38 H 10.988973 8.918087 10.804192 7.026513 8.930656 39 H 9.408774 7.054936 9.294822 4.979361 8.067569 40 H 7.100197 6.208619 7.414016 2.736104 5.613552 41 H 3.363486 5.185977 4.004671 3.177902 4.516096 42 H 3.384171 7.961048 4.657999 6.930641 6.036838 43 H 2.129966 8.021362 4.066499 6.552395 4.538957 44 H 2.769750 5.161917 2.731054 3.613379 2.597061 45 H 4.082215 4.579207 3.808977 2.518552 3.043967 46 H 4.256899 7.273132 6.134726 2.689254 3.057134 47 H 4.448001 8.510536 6.798313 3.945976 2.525970 48 H 3.098758 7.810730 5.669990 3.788964 2.475722 36 37 38 39 40 36 H 0.000000 37 H 2.316706 0.000000 38 H 4.714120 2.460133 0.000000 39 H 6.282421 4.948540 4.291517 0.000000 40 H 4.739763 4.288342 4.949277 2.474888 0.000000 41 H 8.239558 8.838545 10.122304 7.367876 5.472392 42 H 11.080166 12.219778 13.899443 11.591243 9.509652 43 H 9.681034 11.097936 13.068784 11.517218 9.215186 44 H 6.043306 7.053006 8.983036 8.205700 6.031990 45 H 4.831140 5.465725 7.258937 6.560936 4.499940 46 H 5.806020 6.889753 8.470724 6.395638 4.056822 47 H 5.370651 6.979107 8.883900 7.560648 5.167499 48 H 6.700222 8.116084 9.932185 8.098370 5.710634 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441459 5.919372 4.469385 0.000000 45 H 4.560387 7.160307 6.041318 1.774008 0.000000 46 H 3.499762 6.436998 6.087601 4.752844 4.375516 47 H 4.900835 6.914262 6.022182 4.939784 4.826472 48 H 3.547585 5.178800 4.598598 4.434786 4.737021 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338057 0.0735400 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1357974984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0946909111 Hartrees. 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-44707.chk" B after Tr= -0.000882 0.000286 -0.000202 Rot= 1.000000 -0.000007 -0.000009 0.000021 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000300 -0.000000231 2 9 0.000000011 -0.000000155 -0.000000223 3 9 0.000000405 0.000000328 0.000000159 4 8 -0.000000007 0.000000259 -0.000000174 5 7 -0.000000181 0.000000269 0.000000126 6 7 -0.000000384 0.000000127 0.000000242 7 7 -0.000000401 0.000000179 0.000000531 8 7 -0.000000109 0.000000077 0.000000216 9 7 0.000000138 0.000000008 0.000000452 10 6 -0.000000090 0.000000345 0.000000191 11 6 -0.000000124 0.000000170 0.000000154 12 6 0.000000242 -0.000000332 0.000000321 13 6 0.000000010 0.000000120 -0.000000160 14 6 0.000000286 -0.000000103 -0.000000197 15 6 0.000000197 -0.000000019 -0.000000207 16 6 0.000000229 -0.000000460 -0.000000036 17 6 -0.000000309 -0.000000373 -0.000000173 18 6 0.000000126 -0.000000217 -0.000000571 19 6 -0.000000412 0.000000060 -0.000000165 20 6 -0.000000054 -0.000000096 -0.000000103 21 6 -0.000000113 -0.000000108 0.000000133 22 6 -0.000000312 -0.000000108 -0.000000091 23 6 -0.000000209 0.000000125 -0.000000037 24 6 0.000000056 0.000000133 0.000000115 25 6 -0.000000078 -0.000000110 -0.000000054 26 6 0.000000188 0.000000088 -0.000000007 27 6 0.000000337 0.000000286 -0.000000029 28 6 0.000000101 0.000000233 0.000000165 29 6 0.000000356 0.000000030 -0.000000003 30 6 0.000000135 0.000000053 0.000000102 31 6 -0.000000028 0.000000106 -0.000000104 32 1 -0.000000416 0.000000226 0.000000297 33 1 -0.000000148 0.000000115 0.000000076 34 1 -0.000000003 -0.000000067 0.000000266 35 1 0.000000091 -0.000000139 -0.000000172 36 1 -0.000000168 -0.000000325 -0.000000323 37 1 -0.000000242 -0.000000293 -0.000000152 38 1 -0.000000265 -0.000000172 -0.000000098 39 1 0.000000039 0.000000148 0.000000136 40 1 0.000000121 0.000000126 -0.000000014 41 1 0.000000176 0.000000197 0.000000122 42 1 0.000000266 0.000000170 0.000000085 43 1 0.000000189 -0.000000045 -0.000000084 44 1 -0.000000263 -0.000000036 0.000000020 45 1 -0.000000256 -0.000000014 -0.000000029 46 1 0.000000361 -0.000000102 -0.000000091 47 1 0.000000305 -0.000000267 -0.000000286 48 1 0.000000294 -0.000000140 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000571 RMS 0.000000210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000429 RMS 0.000000080 Search for a local minimum. Step number 210 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 DE= -3.35D-08 DEPred=-3.36D-08 R= 9.96D-01 Trust test= 9.96D-01 RLast= 2.27D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00016 0.00169 0.00309 0.00344 0.00424 Eigenvalues --- 0.00514 0.00730 0.00984 0.01096 0.01308 Eigenvalues --- 0.01448 0.01584 0.01606 0.01768 0.01799 Eigenvalues --- 0.01947 0.01996 0.02010 0.02061 0.02102 Eigenvalues --- 0.02134 0.02185 0.02211 0.02218 0.02266 Eigenvalues --- 0.02321 0.02394 0.02460 0.02584 0.02793 Eigenvalues --- 0.02887 0.03305 0.03783 0.04043 0.04387 Eigenvalues --- 0.04618 0.04734 0.04960 0.05167 0.05450 Eigenvalues --- 0.05524 0.05677 0.06364 0.06480 0.06752 Eigenvalues --- 0.07504 0.08055 0.08639 0.08666 0.10842 Eigenvalues --- 0.11396 0.12413 0.13156 0.13954 0.14191 Eigenvalues --- 0.14576 0.14804 0.15028 0.15130 0.15400 Eigenvalues --- 0.15490 0.15672 0.15916 0.16130 0.16169 Eigenvalues --- 0.17638 0.17888 0.18360 0.18884 0.19808 Eigenvalues --- 0.20236 0.20705 0.21359 0.21563 0.21896 Eigenvalues --- 0.22121 0.22373 0.22507 0.22843 0.23246 Eigenvalues --- 0.23533 0.24384 0.24860 0.25290 0.25614 Eigenvalues --- 0.26598 0.27215 0.28393 0.28453 0.29485 Eigenvalues --- 0.31059 0.31124 0.31452 0.32540 0.32983 Eigenvalues --- 0.34012 0.34368 0.34716 0.34805 0.34918 Eigenvalues --- 0.35257 0.35450 0.35487 0.35615 0.35704 Eigenvalues --- 0.35813 0.36014 0.36298 0.36494 0.37237 Eigenvalues --- 0.37527 0.37582 0.38141 0.39164 0.39608 Eigenvalues --- 0.40165 0.40976 0.41927 0.42556 0.43053 Eigenvalues --- 0.44364 0.45103 0.45563 0.46725 0.47072 Eigenvalues --- 0.47645 0.49189 0.49818 0.50298 0.50942 Eigenvalues --- 0.52074 0.52289 0.53541 0.55071 0.56964 Eigenvalues --- 0.62242 0.62837 1.24703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-8.78237624D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.00654 -0.00654 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.25236 -0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 -0.00000 -0.00000 0.00000 0.00000 2.56799 R4 2.53436 0.00000 -0.00000 0.00000 0.00000 2.53436 R5 2.65095 -0.00000 0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84005 R7 2.55414 -0.00000 0.00000 0.00000 0.00000 2.55414 R8 2.54570 0.00000 -0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 0.00000 -0.00000 0.00000 0.00000 2.72666 R10 2.48936 0.00000 0.00000 0.00000 0.00000 2.48937 R11 2.56827 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R12 2.48546 -0.00000 -0.00000 0.00000 0.00000 2.48546 R13 2.45421 -0.00000 -0.00000 -0.00001 -0.00001 2.45420 R14 2.60921 -0.00000 -0.00000 0.00000 0.00000 2.60921 R15 2.18567 0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 0.00000 -0.00000 0.00000 0.00000 2.04206 R18 2.93059 0.00000 -0.00000 -0.00000 -0.00000 2.93058 R19 2.06057 0.00000 0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R21 2.95057 0.00000 -0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 0.00000 0.00000 0.00001 0.00001 2.87829 R23 2.89797 0.00000 -0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 0.00000 -0.00000 0.00000 0.00000 2.84359 R25 2.06386 0.00000 -0.00000 -0.00001 -0.00001 2.06385 R26 2.06136 0.00000 -0.00000 0.00000 0.00000 2.06136 R27 2.06391 0.00000 -0.00000 0.00000 0.00000 2.06391 R28 2.06258 -0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 0.00000 0.00000 0.00000 0.00000 2.57710 R30 2.03926 -0.00000 0.00000 -0.00001 -0.00001 2.03926 R31 2.78286 -0.00000 -0.00000 0.00000 0.00000 2.78286 R32 2.71120 0.00000 -0.00000 -0.00001 -0.00001 2.71120 R33 2.64195 0.00000 0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 0.00000 -0.00000 0.00000 0.00000 2.64077 R35 2.61441 -0.00000 -0.00000 0.00000 0.00000 2.61441 R36 2.04903 -0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 0.00000 0.00000 0.00000 0.00000 2.64087 R38 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 0.00000 0.00000 0.00000 2.63929 R40 2.61616 -0.00000 0.00000 0.00000 0.00000 2.61617 R41 2.04824 -0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 0.00000 0.00000 0.00000 0.00000 2.04645 R43 2.62958 0.00000 0.00000 -0.00000 0.00000 2.62958 R44 2.63054 0.00000 0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 -0.00000 0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 0.00000 0.00000 0.00001 0.00001 2.62516 R49 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04715 -0.00000 -0.00000 0.00000 0.00000 2.04715 A1 1.55983 -0.00000 -0.00000 0.00000 0.00000 1.55984 A2 1.87130 -0.00000 0.00000 -0.00001 -0.00001 1.87129 A3 1.91139 0.00000 -0.00000 0.00000 0.00000 1.91139 A4 2.10248 -0.00000 -0.00000 -0.00001 -0.00001 2.10247 A5 2.26616 0.00000 0.00000 0.00001 0.00001 2.26616 A6 1.78736 -0.00000 -0.00000 -0.00000 -0.00000 1.78735 A7 1.78766 0.00000 -0.00000 0.00000 0.00000 1.78767 A8 1.96260 0.00000 0.00000 0.00001 0.00001 1.96261 A9 2.00995 -0.00000 0.00000 0.00000 0.00000 2.00995 A10 2.12365 -0.00000 -0.00000 -0.00001 -0.00001 2.12364 A11 2.14956 0.00000 0.00000 0.00000 0.00000 2.14957 A12 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 0.00000 -0.00000 0.00000 0.00000 2.14303 A14 2.21180 -0.00000 -0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 0.00000 0.00000 0.00001 0.00001 1.95292 A16 1.91093 -0.00000 -0.00000 -0.00000 -0.00000 1.91093 A17 1.85398 0.00000 0.00000 0.00000 0.00000 1.85398 A18 1.92479 0.00000 0.00000 0.00000 0.00000 1.92480 A19 1.91805 0.00000 -0.00000 0.00000 0.00000 1.91806 A20 1.90135 -0.00000 -0.00000 -0.00001 -0.00001 1.90134 A21 1.91807 -0.00000 -0.00000 -0.00001 -0.00001 1.91806 A22 1.92542 -0.00000 0.00000 -0.00001 -0.00001 1.92541 A23 1.86601 0.00000 0.00000 0.00000 0.00000 1.86602 A24 1.91940 0.00000 -0.00000 0.00000 0.00000 1.91941 A25 1.90637 0.00000 0.00000 0.00001 0.00001 1.90638 A26 1.92782 -0.00000 -0.00000 0.00000 0.00000 1.92783 A27 1.93838 0.00000 -0.00000 0.00000 0.00000 1.93838 A28 1.92828 0.00000 -0.00000 0.00000 0.00000 1.92829 A29 1.88523 -0.00000 -0.00000 -0.00000 -0.00000 1.88523 A30 1.91051 -0.00000 0.00000 0.00000 0.00000 1.91051 A31 1.90815 0.00000 -0.00000 0.00000 0.00000 1.90815 A32 1.89248 -0.00000 -0.00000 -0.00001 -0.00001 1.89247 A33 1.91399 0.00000 -0.00000 0.00000 0.00000 1.91399 A34 1.93145 0.00000 0.00000 -0.00000 -0.00000 1.93145 A35 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A36 1.90150 -0.00000 -0.00000 -0.00000 -0.00000 1.90149 A37 1.89358 -0.00000 0.00000 -0.00000 -0.00000 1.89357 A38 1.89263 -0.00000 -0.00000 -0.00000 -0.00000 1.89263 A39 1.98376 0.00000 -0.00000 -0.00000 -0.00000 1.98376 A40 2.13780 -0.00000 0.00000 -0.00000 -0.00000 2.13780 A41 2.16148 0.00000 -0.00000 0.00001 0.00000 2.16148 A42 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A43 2.11514 -0.00000 0.00000 -0.00001 -0.00001 2.11513 A44 2.23918 0.00000 0.00000 0.00001 0.00001 2.23919 A45 1.98988 0.00000 -0.00000 -0.00000 -0.00000 1.98987 A46 2.08302 -0.00000 0.00000 -0.00001 -0.00001 2.08301 A47 2.21023 0.00000 -0.00000 0.00001 0.00001 2.21024 A48 2.11537 0.00000 -0.00000 0.00001 0.00001 2.11538 A49 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09192 A50 2.07588 0.00000 0.00000 -0.00000 -0.00000 2.07588 A51 2.10804 -0.00000 -0.00000 0.00000 0.00000 2.10804 A52 2.09622 0.00000 -0.00000 0.00001 0.00001 2.09623 A53 2.07874 0.00000 0.00000 -0.00001 -0.00001 2.07873 A54 2.09142 0.00000 0.00000 0.00000 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3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D117 -0.00055 -0.00000 0.00000 -0.00001 -0.00001 -0.00056 D118 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14122 D119 -3.14015 -0.00000 -0.00000 -0.00001 -0.00001 -3.14016 D120 0.00162 0.00000 -0.00000 -0.00000 -0.00000 0.00162 D121 3.13450 0.00000 -0.00000 0.00002 0.00002 3.13452 D122 0.00165 0.00000 -0.00000 0.00001 0.00001 0.00167 D123 -0.00727 0.00000 -0.00000 0.00001 0.00001 -0.00726 D124 -3.14012 -0.00000 -0.00000 0.00001 0.00001 -3.14011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.835267D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003743 7.876514 6.631078 2 9 0 -2.037028 10.798929 2.859944 3 9 0 2.342069 9.516993 -0.057539 4 8 0 1.068423 8.393989 4.422432 5 7 0 1.132561 11.116122 5.112518 6 7 0 2.111677 10.809786 5.992462 7 7 0 2.806428 12.409970 4.556665 8 7 0 -0.505598 7.375521 6.475081 9 7 0 3.789904 4.382594 12.017797 10 6 0 3.088124 11.611703 5.619904 11 6 0 1.571737 12.064820 4.262902 12 6 0 -0.112493 10.386945 5.120436 13 6 0 -0.073886 9.166356 4.164588 14 6 0 -1.363305 8.304982 4.347131 15 6 0 -1.347237 7.085069 3.417994 16 6 0 -1.492534 7.846457 5.774497 17 6 0 -2.215692 7.206505 8.006638 18 6 0 -0.890209 7.013147 7.750694 19 6 0 3.003245 4.831820 11.298696 20 6 0 0.112390 6.461279 8.677441 21 6 0 -0.129326 6.399506 10.053058 22 6 0 0.812313 5.864730 10.914081 23 6 0 2.024246 5.386514 10.408614 24 6 0 2.280143 5.453531 9.037240 25 6 0 1.330310 5.986991 8.182929 26 6 0 0.038765 9.658073 2.727424 27 6 0 1.154996 9.346309 1.957269 28 6 0 1.257126 9.832074 0.665128 29 6 0 0.283185 10.631335 0.093038 30 6 0 -0.835644 10.950730 0.851992 31 6 0 -0.934583 10.461721 2.140512 32 1 0 4.037346 11.627601 6.135807 33 1 0 0.962429 12.462136 3.463776 34 1 0 0.964550 8.014204 5.312984 35 1 0 -2.224904 8.931442 4.106362 36 1 0 -2.763580 6.975457 8.907168 37 1 0 -1.054903 6.790434 10.460717 38 1 0 0.620394 5.822220 11.979975 39 1 0 3.222240 5.085541 8.647581 40 1 0 1.524109 6.036146 7.118612 41 1 0 1.941962 8.734592 2.376173 42 1 0 0.407217 10.991272 -0.920823 43 1 0 -1.632896 11.572133 0.462385 44 1 0 -0.928000 11.056591 4.845646 45 1 0 -0.261617 10.050329 6.145814 46 1 0 -0.449654 6.493772 3.604035 47 1 0 -2.225883 6.459156 3.588471 48 1 0 -1.344535 7.398968 2.372636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867904 0.000000 3 F 8.718169 5.415862 0.000000 4 O 4.661376 4.227165 4.790976 0.000000 5 N 5.469012 3.901409 5.545234 2.808975 0.000000 6 N 5.931225 5.198512 6.190873 3.064220 1.351595 7 N 7.655945 5.378976 5.465878 4.377988 2.187429 8 N 2.552656 5.209051 7.441118 2.779963 4.304909 9 N 9.347612 12.609074 13.201213 9.010401 10.004236 10 C 7.216990 5.877513 6.097358 3.983317 2.080209 11 C 6.639666 4.073568 5.074549 3.708607 1.347126 12 C 4.116263 2.997230 5.795958 2.419431 1.442887 13 C 4.041203 2.867283 4.877104 1.402820 2.481063 14 C 2.844473 2.980838 5.882167 2.434522 3.836362 15 C 3.700582 3.818374 5.621793 2.925335 5.026948 16 C 1.737350 4.184278 7.176873 2.947265 4.245003 17 C 1.721076 6.279003 9.546857 5.004205 5.905238 18 C 2.542827 6.290212 8.813930 4.101255 5.280717 19 C 8.193945 11.498838 12.302524 7.982206 9.014473 20 C 3.987578 7.568254 9.518862 4.770165 5.951218 21 C 4.706780 8.644948 10.865114 6.092333 6.946061 22 C 6.078954 9.865809 11.664289 6.971676 7.831846 23 C 6.763915 10.137583 11.256209 6.767044 7.853162 24 C 6.291257 9.239601 9.961454 5.604554 6.984650 25 C 4.976199 7.926403 9.021634 4.472534 5.981180 26 C 5.260163 2.372347 3.616785 2.351840 3.001828 27 C 6.426499 3.621318 2.344723 2.644132 3.617781 28 C 7.587607 4.074737 1.341128 4.027534 4.630721 29 C 7.819136 3.614865 2.345940 4.936189 5.113867 30 C 6.895599 2.344832 3.602875 4.786484 4.696091 31 C 5.579416 1.358924 4.057141 3.673514 3.678878 32 H 7.993302 6.950971 6.759155 4.712367 3.121940 33 H 6.840340 3.482473 4.793426 4.180918 2.135193 34 H 4.183739 4.773004 5.744428 0.973710 3.112926 35 H 2.844934 2.253078 6.207913 3.351829 4.130103 36 H 2.459710 7.191365 10.625113 6.067070 6.835524 37 H 4.432120 8.648950 11.384518 6.598544 7.218019 38 H 6.779763 10.724014 12.708944 7.995698 8.686177 39 H 7.114680 9.685011 9.807731 5.782443 7.295981 40 H 4.911831 7.314509 8.017637 3.610604 5.475754 41 H 6.580312 4.508645 2.587506 2.250835 3.716773 42 H 8.852545 4.506166 2.581164 5.977745 6.078068 43 H 7.320491 2.551364 4.504916 5.751495 5.429497 44 H 4.196351 2.288961 6.091382 3.354737 2.078624 45 H 3.532733 3.809124 6.748720 2.735418 2.036504 46 H 4.195036 4.648418 5.508240 2.566156 5.113223 47 H 3.445493 4.404548 6.596207 3.910438 5.940472 48 H 4.595143 3.503819 4.897227 3.318749 5.240247 6 7 8 9 10 6 N 0.000000 7 N 2.259376 0.000000 8 N 4.344793 6.324201 0.000000 9 N 8.968272 11.003385 7.624345 0.000000 10 C 1.317316 1.359066 5.620624 9.679129 0.000000 11 C 2.204091 1.315251 5.585569 11.138906 2.084753 12 C 2.426140 3.595910 3.325398 9.942560 3.463156 13 C 3.289174 4.355567 2.954970 9.974274 4.253937 14 C 4.588753 5.855041 2.475425 10.038914 5.689427 15 C 5.697849 6.848655 3.184101 10.375461 6.709043 16 C 4.671098 6.386692 1.298707 8.881513 5.931560 17 C 5.980523 8.012493 2.301880 7.754421 7.296077 18 C 5.149482 7.279604 1.380735 6.857946 6.443145 19 C 8.042829 10.145052 6.484571 1.156607 8.844360 20 C 5.487784 7.721759 2.463359 5.385445 6.688079 21 C 6.400086 8.657636 3.727748 4.825815 7.561206 22 C 7.096778 9.339882 4.870739 3.504420 8.138509 23 C 6.994421 9.175296 5.082218 2.591307 7.925690 24 C 6.163483 8.291235 4.244886 3.508561 7.089013 25 C 5.354253 7.522192 2.866238 4.830104 6.426227 26 C 4.035328 4.310338 4.421686 11.323106 4.634835 27 C 4.397702 4.343974 5.201174 11.523690 4.720582 28 C 5.483308 4.918327 6.549612 12.845033 5.573997 29 C 6.178869 5.427178 7.207842 13.911999 6.274954 30 C 5.927140 5.396172 6.671595 13.755410 6.210139 31 C 4.923247 4.860929 5.338272 12.523470 5.441581 32 H 2.097039 2.149640 6.231664 9.335370 1.080477 33 H 3.231916 2.144169 6.090708 12.101441 3.144949 34 H 3.097235 4.825691 1.979829 8.131772 4.188767 35 H 5.088367 6.133289 3.314775 10.929809 6.140267 36 H 6.853154 8.915481 3.342691 7.703707 8.157409 37 H 6.793211 9.019251 4.065631 5.629773 7.990167 38 H 7.934107 10.162811 5.829618 3.481343 8.947531 39 H 6.407026 8.399747 4.884725 3.489231 7.195527 40 H 4.939746 6.988100 2.515505 5.645358 5.981564 41 H 4.172862 4.360074 4.963736 10.738514 4.484779 42 H 7.122613 6.145876 8.282891 14.917274 7.096006 43 H 6.721960 6.096942 7.418550 14.650044 6.992110 44 H 3.258180 3.982600 4.047686 10.873849 4.127576 45 H 2.496560 4.184041 2.706020 9.111433 3.732993 46 H 5.558145 6.819895 3.003917 9.655171 6.540093 47 H 6.597089 7.853263 3.483048 10.561976 7.675555 48 H 6.056584 6.863717 4.187412 11.335347 6.923897 11 12 13 14 15 11 C 0.000000 12 C 2.527303 0.000000 13 C 3.334492 1.550798 0.000000 14 C 4.770529 2.548941 1.561374 0.000000 15 C 5.833712 3.914753 2.551584 1.533539 0.000000 16 C 5.428559 2.964184 2.519226 1.504765 2.480712 17 C 7.208564 4.782134 4.815568 3.914741 4.671682 18 C 6.614020 4.348058 4.261789 3.671089 4.357332 19 C 10.191560 8.873451 8.896766 8.913690 9.279510 20 C 7.281313 5.302236 5.264787 4.932393 5.493761 21 C 8.277397 6.342768 6.506352 6.140940 6.780662 22 C 9.124473 7.407565 7.565827 7.335733 7.895835 23 C 9.087040 7.585169 7.594552 7.532233 7.944858 24 C 8.185675 6.738296 6.562718 6.588066 6.884456 25 C 7.236359 5.551588 5.312927 5.228957 5.574912 26 C 3.240390 2.506121 1.523127 2.533793 3.003038 27 C 3.588861 3.563016 2.532744 3.624589 3.675336 28 C 4.245953 4.693987 3.802762 4.770306 4.680493 29 C 4.593802 5.048864 4.341795 5.120563 5.127340 30 C 4.320994 4.365824 3.838953 4.415247 4.667914 31 C 3.654601 3.092147 2.552578 3.115204 3.633734 32 H 3.127005 4.448749 5.181280 6.588338 7.550817 33 H 1.080611 2.864682 3.525231 4.844718 5.852308 34 H 4.228337 2.612852 1.929927 2.536993 3.130278 35 H 4.925144 2.758462 2.164590 1.092142 2.157138 36 H 8.140380 5.745072 5.875930 4.952004 5.670016 37 H 8.551683 6.507044 6.800635 6.305941 7.054943 38 H 9.971374 8.272067 8.529099 8.267978 8.875465 39 H 8.405944 7.187912 6.900342 7.062994 7.226812 40 H 6.671001 5.059706 4.591085 4.600639 4.799942 41 H 3.845416 3.805527 2.729193 3.872213 3.824284 42 H 5.420297 6.093613 5.424314 6.172702 6.096053 43 H 4.995633 5.041205 4.682370 5.083130 5.380611 44 H 2.757681 1.090407 2.183194 2.830081 4.241101 45 H 3.311302 1.089472 2.177592 2.737739 4.172810 46 H 5.962944 4.191652 2.756470 2.160424 1.090824 47 H 6.804429 4.716022 3.505986 2.174093 1.092176 48 H 5.817897 4.242209 2.819450 2.172520 1.091473 16 17 18 19 20 16 C 0.000000 17 C 2.432067 0.000000 18 C 2.227679 1.363745 0.000000 19 C 7.734135 6.611663 5.701359 0.000000 20 C 3.594660 2.534818 1.472624 4.228849 0.000000 21 C 4.717848 3.031832 2.501275 3.717830 1.398057 22 C 5.971171 4.407086 3.771533 2.452553 2.418331 23 C 6.316178 5.201820 4.266675 1.434703 2.794150 24 C 5.532150 4.934328 3.760151 2.454299 2.417471 25 C 4.150494 3.753988 2.484055 3.720368 1.397434 26 C 3.861539 6.242024 5.752553 10.273634 6.754821 27 C 4.881619 7.248115 6.571932 10.538449 7.387228 28 C 6.132614 8.535329 7.922288 11.879573 8.767545 29 C 6.571735 8.977689 8.550312 12.907358 9.545183 30 C 5.856541 8.192234 7.943527 12.700857 9.071471 31 C 4.511846 6.830014 6.585497 11.448782 7.735058 32 H 6.708738 7.883310 6.941314 8.596943 6.968218 33 H 5.715835 7.639353 7.176449 11.125315 7.994696 34 H 2.505672 4.245243 3.222526 7.079025 3.802278 35 H 2.120432 4.264697 4.329251 9.791328 5.697316 36 H 3.491107 1.079129 2.201902 6.600823 2.930590 37 H 4.823625 2.746462 2.724142 4.583333 2.156615 38 H 6.860754 5.074153 4.646185 2.668898 3.401940 39 H 6.173034 5.872001 4.629503 2.672217 3.400693 40 H 3.766165 4.018014 2.680109 4.594709 2.145608 41 H 4.912550 7.164026 6.314273 9.796396 6.944154 42 H 7.637161 10.045082 9.628291 13.928204 10.617647 43 H 6.489908 8.735795 8.628754 13.577602 9.831277 44 H 3.389162 5.145210 4.978973 9.790012 6.073052 45 H 2.551486 3.920256 3.492168 8.027724 4.407981 46 H 2.761930 4.796852 4.202216 8.596070 5.104547 47 H 2.690932 4.480941 4.406249 9.457250 5.600459 48 H 3.434357 5.704203 5.410987 10.255145 6.538536 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406334 1.397486 0.000000 24 C 2.780701 2.417880 1.396654 0.000000 25 C 2.407923 2.782528 2.407446 1.384417 0.000000 26 C 8.019440 9.055892 9.010495 7.906689 6.701303 27 C 8.710622 9.615785 9.373410 8.157553 7.076340 28 C 10.091482 10.999033 10.737179 9.503182 8.444368 29 C 10.829614 11.836194 11.702588 10.525980 9.386838 30 C 10.289419 11.394244 11.422281 10.340484 9.114422 31 C 8.930756 10.057807 10.142678 9.109407 7.852627 32 H 7.748483 8.151283 7.826916 7.044516 6.582949 33 H 9.020314 9.952656 9.971092 9.050990 8.020801 34 H 5.125633 6.001308 5.830365 4.707219 3.532698 35 H 6.794508 8.060673 8.386904 7.530264 6.158549 36 H 2.929859 4.248344 5.263303 5.269945 4.273351 37 H 1.084298 2.132830 3.384503 3.864729 3.394567 38 H 2.146706 1.083867 2.151700 3.398586 3.866354 39 H 3.864565 3.398809 2.151049 1.083880 2.146604 40 H 3.387750 3.865439 3.390615 2.142933 1.082933 41 H 8.287185 9.077891 8.702673 7.433004 6.453049 42 H 11.907907 12.903894 12.743007 11.547183 10.429440 43 H 10.999901 12.156951 12.270455 11.237318 9.979038 44 H 7.031605 8.173740 8.474205 7.697788 6.475976 45 H 5.349071 6.434977 6.719211 5.995952 4.816096 46 H 6.457662 7.444799 7.324514 6.168762 4.938762 47 H 6.796322 7.952895 8.107312 7.141753 5.829107 48 H 7.839932 8.942157 8.942908 7.831984 6.550418 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401613 1.384206 0.000000 29 C 2.819037 2.426253 1.383715 0.000000 30 C 2.439836 2.785400 2.380336 1.389174 0.000000 31 C 1.392022 2.375724 2.716028 2.388280 1.381739 32 H 5.611129 5.565287 6.393894 7.183407 7.219619 33 H 3.042719 3.466270 3.851819 3.895520 3.512668 34 H 3.200704 3.615467 4.999282 5.878901 5.635986 35 H 2.748393 4.026716 4.977727 5.028610 4.074125 36 H 7.296493 8.323298 9.605080 10.016842 9.187252 37 H 8.320053 9.150124 10.514305 11.136955 10.473000 38 H 10.033033 10.637652 12.021236 12.827336 12.339111 39 H 8.129626 8.196824 9.492671 10.610093 10.565892 40 H 5.882783 6.142710 7.491850 8.486127 8.306148 41 H 2.144377 1.081200 2.145027 3.400276 3.866457 42 H 3.901651 3.398306 2.140403 1.082983 2.165461 43 H 3.404186 3.867986 3.379518 2.166307 1.083304 44 H 2.716128 3.950526 4.873494 4.922915 3.996124 45 H 3.453909 4.477315 5.691409 6.104955 5.400443 46 H 3.319608 3.663838 4.763878 5.475726 5.252351 47 H 4.012868 4.735696 5.661614 5.993376 5.440158 48 H 2.672629 3.195672 3.950219 4.277176 3.896965 31 32 33 34 35 31 C 0.000000 32 H 6.483960 0.000000 33 H 3.057997 4.158283 0.000000 34 H 4.434143 4.814120 4.817020 0.000000 35 H 2.805575 7.113627 4.799772 3.531271 0.000000 36 H 7.828595 8.693415 8.580053 5.281676 5.211889 37 H 9.094978 8.248273 9.230114 5.663475 6.806661 38 H 10.988992 8.918088 10.804218 7.026521 8.930663 39 H 9.408742 7.054924 9.294769 4.979334 8.067527 40 H 7.100166 6.208593 7.413951 2.736076 5.613509 41 H 3.363484 5.186037 4.004616 3.177917 4.516091 42 H 3.384173 7.961079 4.657940 6.930650 6.036850 43 H 2.129969 8.021374 4.066469 6.552397 4.538976 44 H 2.769776 5.161902 2.731089 3.613346 2.597067 45 H 4.082226 4.579188 3.808994 2.518510 3.043973 46 H 4.256956 7.273186 6.134739 2.689274 3.057135 47 H 4.447985 8.510569 6.798284 3.946009 2.525947 48 H 3.098774 7.810726 5.669951 3.788936 2.475749 36 37 38 39 40 36 H 0.000000 37 H 2.316749 0.000000 38 H 4.714167 2.460122 0.000000 39 H 6.282452 4.948542 4.291520 0.000000 40 H 4.739780 4.288346 4.949273 2.474883 0.000000 41 H 8.239574 8.838597 10.122325 7.367852 5.472380 42 H 11.080168 12.219831 13.899465 11.591219 9.509639 43 H 9.681025 11.097989 13.068806 11.517190 9.215161 44 H 6.043258 7.053029 8.983029 8.205647 6.031922 45 H 4.831121 5.465766 7.258944 6.560884 4.499868 46 H 5.805988 6.889733 8.470676 6.395568 4.056774 47 H 5.370682 6.979162 8.883935 7.560652 5.167521 48 H 6.700236 8.116111 9.932172 8.098291 5.710577 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949125 2.532336 0.000000 44 H 4.441470 5.919394 4.469411 0.000000 45 H 4.560386 7.160313 6.041330 1.773998 0.000000 46 H 3.499821 6.437085 6.087674 4.752865 4.375511 47 H 4.900838 6.914263 6.022175 4.939777 4.826476 48 H 3.547530 5.178818 4.598643 4.434803 4.737014 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771026 1.771518 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338050 0.0735401 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1346264177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0935198727 Hartrees. 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-44707.chk" B after Tr= -0.000010 0.000005 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000243 0.000000367 -0.000000552 2 9 0.000001651 0.000000022 0.000000225 3 9 -0.000000085 -0.000000033 0.000000387 4 8 0.000002093 -0.000000459 0.000001202 5 7 -0.000001432 -0.000003318 0.000000983 6 7 0.000000219 0.000001935 -0.000002738 7 7 -0.000000560 -0.000001482 -0.000002318 8 7 0.000002557 -0.000002264 0.000000381 9 7 -0.000000953 0.000000266 0.000000104 10 6 -0.000000922 0.000000428 0.000003280 11 6 0.000000292 0.000001834 0.000001212 12 6 -0.000001583 0.000002186 -0.000001978 13 6 0.000000342 -0.000000614 -0.000001147 14 6 -0.000000443 0.000000378 0.000001711 15 6 0.000000386 -0.000001332 -0.000001202 16 6 -0.000002166 0.000000702 -0.000000602 17 6 0.000001386 -0.000001135 -0.000003010 18 6 -0.000000455 0.000001427 -0.000000288 19 6 0.000002653 -0.000000961 0.000001418 20 6 0.000001440 -0.000002105 -0.000000497 21 6 0.000001893 0.000000075 0.000000497 22 6 -0.000000040 -0.000001140 -0.000000380 23 6 -0.000003448 0.000001900 -0.000001572 24 6 -0.000001714 0.000001092 -0.000001103 25 6 -0.000000184 -0.000001601 0.000000845 26 6 -0.000000677 0.000000509 0.000002218 27 6 0.000000012 -0.000001014 0.000001782 28 6 0.000000965 0.000000667 -0.000001148 29 6 -0.000002348 0.000001562 0.000001807 30 6 0.000001451 -0.000001382 -0.000000772 31 6 -0.000000752 0.000000934 -0.000001500 32 1 0.000000601 0.000000647 0.000000321 33 1 0.000000355 -0.000000117 0.000001698 34 1 0.000000949 -0.000000537 -0.000001047 35 1 -0.000001585 0.000001000 -0.000001755 36 1 -0.000000124 -0.000000994 0.000002014 37 1 -0.000001718 0.000000891 -0.000000321 38 1 -0.000000179 -0.000000280 -0.000000048 39 1 0.000000091 0.000000644 0.000000648 40 1 0.000000040 0.000000844 0.000000568 41 1 0.000001006 0.000000413 0.000000474 42 1 0.000000791 0.000000217 -0.000000061 43 1 0.000000059 -0.000000380 0.000000223 44 1 -0.000001155 0.000000307 -0.000001251 45 1 0.000000629 -0.000000554 0.000000681 46 1 0.000000115 0.000000384 -0.000000156 47 1 0.000000792 0.000000053 -0.000000180 48 1 0.000000003 0.000000018 0.000000946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003448 RMS 0.000001249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002999 RMS 0.000000800 Search for a local minimum. Step number 211 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 112 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 DE= 5.62D-10 DEPred=-1.84D-11 R=-3.06D+01 Trust test=-3.06D+01 RLast= 2.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00173 0.00239 0.00293 0.00358 0.00438 Eigenvalues --- 0.00649 0.00756 0.00951 0.01274 0.01376 Eigenvalues --- 0.01548 0.01583 0.01778 0.01820 0.01918 Eigenvalues --- 0.01969 0.01988 0.02029 0.02103 0.02131 Eigenvalues --- 0.02140 0.02187 0.02225 0.02226 0.02309 Eigenvalues --- 0.02363 0.02407 0.02537 0.02645 0.02794 Eigenvalues --- 0.02973 0.03438 0.03766 0.04304 0.04565 Eigenvalues --- 0.04729 0.04896 0.05064 0.05288 0.05478 Eigenvalues --- 0.05500 0.05664 0.06099 0.06501 0.06874 Eigenvalues --- 0.07437 0.07851 0.08660 0.08949 0.11463 Eigenvalues --- 0.11857 0.12670 0.13344 0.14267 0.14416 Eigenvalues --- 0.14587 0.14902 0.15038 0.15262 0.15437 Eigenvalues --- 0.15564 0.15731 0.15941 0.16080 0.16727 Eigenvalues --- 0.17693 0.18258 0.18742 0.19205 0.19856 Eigenvalues --- 0.20040 0.20643 0.21346 0.21694 0.22092 Eigenvalues --- 0.22142 0.22441 0.22514 0.22844 0.23188 Eigenvalues --- 0.23489 0.24250 0.25107 0.25319 0.26282 Eigenvalues --- 0.27439 0.27985 0.28577 0.29215 0.30467 Eigenvalues --- 0.30887 0.31662 0.32430 0.33002 0.33599 Eigenvalues --- 0.34250 0.34642 0.34669 0.34907 0.35130 Eigenvalues --- 0.35400 0.35465 0.35608 0.35661 0.35775 Eigenvalues --- 0.35858 0.36077 0.36503 0.36756 0.37076 Eigenvalues --- 0.37739 0.38060 0.38380 0.39084 0.40048 Eigenvalues --- 0.40255 0.41261 0.42146 0.42475 0.42858 Eigenvalues --- 0.44235 0.45036 0.45769 0.47056 0.47163 Eigenvalues --- 0.47840 0.48558 0.49678 0.50275 0.51290 Eigenvalues --- 0.51635 0.52317 0.52912 0.54923 0.57068 Eigenvalues --- 0.61617 0.62623 1.27532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-6.17092211D-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= 1.72915624D-03 Quartic linear search produced a step of -0.97134. Iteration 1 RMS(Cart)= 0.00003277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 -0.00000 0.00000 -0.00000 3.28311 R2 3.25236 0.00000 -0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 -0.00000 -0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 -0.00000 -0.00000 0.00000 -0.00000 2.53436 R5 2.65095 0.00000 0.00000 0.00000 0.00000 2.65095 R6 1.84005 -0.00000 -0.00000 0.00000 -0.00000 1.84004 R7 2.55414 -0.00000 -0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 0.00000 0.00000 -0.00000 0.00000 2.54570 R9 2.72666 -0.00000 -0.00000 0.00000 -0.00000 2.72666 R10 2.48937 -0.00000 -0.00000 0.00000 -0.00000 2.48936 R11 2.56826 0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 -0.00000 -0.00000 -0.00000 -0.00000 2.48546 R13 2.45420 0.00000 0.00001 -0.00000 0.00001 2.45421 R14 2.60921 -0.00000 -0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 -0.00000 -0.00000 0.00000 -0.00000 2.18567 R16 2.04181 0.00000 0.00000 -0.00000 0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R18 2.93058 -0.00000 0.00000 0.00000 0.00000 2.93059 R19 2.06057 0.00000 0.00000 0.00000 0.00000 2.06057 R20 2.05880 0.00000 0.00000 -0.00000 0.00000 2.05881 R21 2.95057 0.00000 0.00000 -0.00000 0.00000 2.95057 R22 2.87829 -0.00000 -0.00001 0.00000 -0.00001 2.87829 R23 2.89797 0.00000 0.00000 0.00000 0.00000 2.89797 R24 2.84359 -0.00000 -0.00000 0.00000 -0.00000 2.84359 R25 2.06385 0.00000 0.00001 0.00000 0.00001 2.06386 R26 2.06136 -0.00000 -0.00000 0.00000 -0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 -0.00000 -0.00000 0.00000 -0.00000 2.57710 R30 2.03926 0.00000 0.00000 -0.00000 0.00000 2.03926 R31 2.78286 -0.00000 -0.00000 0.00000 0.00000 2.78286 R32 2.71120 0.00000 0.00001 0.00000 0.00001 2.71120 R33 2.64195 -0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64077 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 -0.00000 -0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64087 -0.00000 -0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 -0.00000 -0.00000 -0.00000 2.63929 R40 2.61617 -0.00000 -0.00000 0.00000 -0.00000 2.61617 R41 2.04824 -0.00000 -0.00000 0.00000 -0.00000 2.04824 R42 2.04645 -0.00000 -0.00000 0.00000 -0.00000 2.04645 R43 2.62958 -0.00000 -0.00000 0.00000 0.00000 2.62958 R44 2.63054 -0.00000 0.00000 0.00000 0.00000 2.63054 R45 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R46 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R47 2.61484 0.00000 0.00000 -0.00000 0.00000 2.61484 R48 2.62516 -0.00000 -0.00001 0.00000 -0.00001 2.62515 R49 2.04654 0.00000 0.00000 -0.00000 0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 -0.00000 -0.00000 2.61111 R51 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55984 -0.00000 -0.00000 -0.00000 -0.00000 1.55983 A2 1.87129 0.00000 0.00001 -0.00000 0.00001 1.87129 A3 1.91139 -0.00000 -0.00000 0.00000 -0.00000 1.91139 A4 2.10247 0.00000 0.00001 -0.00000 0.00001 2.10248 A5 2.26616 -0.00000 -0.00001 0.00000 -0.00001 2.26616 A6 1.78735 0.00000 0.00000 0.00000 0.00001 1.78736 A7 1.78767 -0.00000 -0.00000 0.00000 0.00000 1.78767 A8 1.96261 -0.00000 -0.00001 -0.00000 -0.00001 1.96260 A9 2.00995 -0.00000 -0.00000 -0.00000 -0.00000 2.00995 A10 2.12364 0.00000 0.00001 0.00000 0.00001 2.12365 A11 2.14957 -0.00000 -0.00000 0.00000 -0.00000 2.14956 A12 1.92835 0.00000 0.00000 -0.00000 0.00000 1.92835 A13 2.14303 -0.00000 -0.00000 0.00000 -0.00000 2.14303 A14 2.21180 -0.00000 0.00000 -0.00000 -0.00000 2.21180 A15 1.95292 -0.00000 -0.00001 0.00000 -0.00001 1.95291 A16 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A17 1.85398 -0.00000 -0.00000 0.00000 -0.00000 1.85398 A18 1.92480 -0.00000 -0.00000 -0.00000 -0.00000 1.92479 A19 1.91806 0.00000 -0.00000 0.00000 -0.00000 1.91805 A20 1.90134 0.00000 0.00001 -0.00000 0.00001 1.90135 A21 1.91806 0.00000 0.00001 -0.00000 0.00000 1.91807 A22 1.92541 0.00000 0.00001 -0.00000 0.00001 1.92542 A23 1.86602 -0.00000 -0.00000 -0.00000 -0.00000 1.86601 A24 1.91941 -0.00000 -0.00000 -0.00000 -0.00000 1.91940 A25 1.90638 -0.00000 -0.00001 0.00000 -0.00001 1.90637 A26 1.92783 0.00000 -0.00000 -0.00000 -0.00000 1.92782 A27 1.93838 0.00000 -0.00000 0.00000 -0.00000 1.93838 A28 1.92829 0.00000 -0.00000 0.00000 0.00000 1.92829 A29 1.88523 0.00000 0.00000 -0.00000 -0.00000 1.88523 A30 1.91051 -0.00000 -0.00000 -0.00000 -0.00001 1.91050 A31 1.90815 -0.00000 -0.00000 -0.00000 -0.00000 1.90815 A32 1.89247 0.00000 0.00001 0.00000 0.00001 1.89248 A33 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A34 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A35 1.93000 -0.00000 -0.00000 0.00000 -0.00000 1.93000 A36 1.90149 0.00000 0.00000 -0.00000 0.00000 1.90149 A37 1.89357 0.00000 0.00000 0.00000 0.00000 1.89358 A38 1.89263 0.00000 0.00000 -0.00000 0.00000 1.89263 A39 1.98376 0.00000 0.00000 0.00000 0.00000 1.98376 A40 2.13780 -0.00000 0.00000 -0.00000 -0.00000 2.13780 A41 2.16148 -0.00000 -0.00000 0.00000 -0.00000 2.16148 A42 1.92862 0.00000 0.00000 -0.00000 0.00000 1.92862 A43 2.11513 0.00000 0.00001 0.00000 0.00001 2.11514 A44 2.23919 -0.00000 -0.00001 0.00000 -0.00001 2.23918 A45 1.98987 0.00000 0.00000 0.00000 0.00000 1.98988 A46 2.08301 0.00000 0.00001 0.00000 0.00001 2.08302 A47 2.21024 -0.00000 -0.00001 -0.00000 -0.00001 2.21023 A48 2.11538 -0.00000 -0.00001 -0.00000 -0.00001 2.11537 A49 2.09192 0.00000 0.00000 -0.00000 0.00000 2.09193 A50 2.07588 0.00000 0.00000 0.00000 0.00000 2.07588 A51 2.10804 -0.00000 -0.00000 -0.00000 -0.00000 2.10804 A52 2.09623 -0.00000 -0.00001 -0.00000 -0.00001 2.09622 A53 2.07873 0.00000 0.00001 0.00000 0.00001 2.07874 A54 2.09142 -0.00000 -0.00000 -0.00000 -0.00001 2.09142 A55 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A56 2.08959 0.00000 0.00000 -0.00000 0.00000 2.08959 A57 2.09402 -0.00000 -0.00000 -0.00000 -0.00000 2.09402 A58 2.09751 -0.00000 -0.00000 -0.00000 -0.00000 2.09750 A59 2.09165 0.00000 0.00000 0.00000 0.00000 2.09166 A60 2.09290 0.00000 0.00000 -0.00000 0.00000 2.09290 A61 2.08974 -0.00000 -0.00000 -0.00000 -0.00000 2.08973 A62 2.10055 0.00000 0.00000 0.00000 0.00000 2.10055 A63 2.10640 -0.00000 -0.00000 -0.00000 -0.00000 2.10640 A64 2.08100 0.00000 -0.00000 0.00000 -0.00000 2.08099 A65 2.09577 0.00000 0.00000 0.00000 0.00001 2.09578 A66 2.10508 -0.00000 -0.00000 -0.00000 -0.00000 2.10508 A67 2.13234 -0.00000 0.00000 0.00000 0.00000 2.13234 A68 2.04530 0.00000 0.00000 -0.00000 0.00000 2.04530 A69 2.09118 -0.00000 -0.00000 0.00000 -0.00000 2.09118 A70 2.09001 0.00000 0.00000 -0.00000 0.00000 2.09001 A71 2.10194 0.00000 -0.00000 0.00000 0.00000 2.10194 A72 2.07174 -0.00000 -0.00000 -0.00000 -0.00000 2.07174 A73 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A74 2.13734 -0.00000 0.00000 -0.00000 0.00000 2.13734 A75 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 A76 2.09257 -0.00000 -0.00001 -0.00000 -0.00001 2.09257 A77 2.12620 0.00000 0.00000 -0.00000 0.00000 2.12621 A78 2.07805 -0.00000 -0.00000 0.00000 -0.00000 2.07805 A79 2.12718 0.00000 0.00000 -0.00000 0.00000 2.12719 A80 2.07795 -0.00000 -0.00000 -0.00000 -0.00000 2.07795 A81 2.07980 -0.00000 -0.00000 -0.00000 -0.00000 2.07980 A82 2.05326 0.00000 0.00000 0.00000 0.00000 2.05327 A83 2.15009 0.00000 0.00000 -0.00000 0.00000 2.15009 A84 3.13951 -0.00000 -0.00001 -0.00000 -0.00001 3.13950 A85 3.14453 0.00000 0.00001 -0.00000 0.00000 3.14453 D1 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D2 3.12335 -0.00000 -0.00001 -0.00001 -0.00002 3.12333 D3 0.00785 0.00000 0.00001 0.00000 0.00001 0.00786 D4 -3.11156 -0.00000 -0.00001 -0.00000 -0.00001 -3.11157 D5 1.15824 0.00000 0.00004 -0.00000 0.00004 1.15828 D6 -0.96103 0.00000 0.00003 0.00000 0.00003 -0.96100 D7 -3.05790 -0.00000 0.00003 0.00000 0.00003 -3.05786 D8 0.00897 -0.00000 -0.00000 -0.00000 -0.00000 0.00897 D9 3.07336 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0.00001 0.00001 -3.13030 D28 0.01276 0.00000 0.00002 -0.00000 0.00002 0.01277 D29 -3.13991 0.00000 0.00002 -0.00000 0.00002 -3.13989 D30 0.88830 -0.00000 -0.00002 0.00001 -0.00001 0.88830 D31 3.01118 0.00000 -0.00000 0.00001 0.00000 3.01118 D32 -1.15367 -0.00000 -0.00001 0.00001 -0.00000 -1.15367 D33 3.01986 -0.00000 -0.00002 0.00001 -0.00001 3.01985 D34 -1.14045 0.00000 -0.00001 0.00001 0.00000 -1.14045 D35 0.97789 -0.00000 -0.00002 0.00001 -0.00001 0.97788 D36 -1.16692 -0.00000 -0.00001 0.00001 -0.00000 -1.16692 D37 0.95595 0.00000 0.00000 0.00001 0.00001 0.95596 D38 3.07429 0.00000 -0.00000 0.00001 0.00000 3.07429 D39 -1.01742 0.00000 -0.00001 -0.00000 -0.00001 -1.01743 D40 1.10610 -0.00000 -0.00001 -0.00000 -0.00002 1.10609 D41 -3.10976 0.00000 0.00000 -0.00000 -0.00000 -3.10976 D42 -3.13591 -0.00000 -0.00002 0.00000 -0.00002 -3.13592 D43 -1.01238 -0.00000 -0.00002 -0.00000 -0.00003 -1.01240 D44 1.05494 -0.00000 -0.00001 0.00000 -0.00001 1.05493 D45 1.04182 0.00000 -0.00001 -0.00000 -0.00001 1.04181 D46 -3.11784 -0.00000 -0.00001 -0.00000 -0.00002 -3.11786 D47 -1.05052 0.00000 0.00000 -0.00000 -0.00000 -1.05052 D48 -0.03147 0.00000 0.00001 0.00001 0.00002 -0.03146 D49 -3.13955 0.00000 0.00000 -0.00000 0.00000 -3.13955 D50 2.04317 0.00000 0.00001 0.00001 0.00002 2.04319 D51 -1.06490 0.00000 0.00001 -0.00000 0.00000 -1.06490 D52 -2.12679 -0.00000 0.00000 0.00001 0.00001 -2.12678 D53 1.04832 -0.00000 -0.00000 -0.00000 -0.00001 1.04832 D54 0.99096 -0.00000 -0.00005 -0.00000 -0.00006 0.99090 D55 3.08916 -0.00000 -0.00005 -0.00001 -0.00006 3.08910 D56 -1.09650 -0.00000 -0.00006 -0.00001 -0.00006 -1.09656 D57 -1.14292 0.00000 -0.00005 -0.00001 -0.00006 -1.14297 D58 0.95527 0.00000 -0.00005 -0.00001 -0.00006 0.95522 D59 3.05280 -0.00000 -0.00005 -0.00001 -0.00006 3.05275 D60 3.06960 -0.00000 -0.00006 -0.00001 -0.00006 3.06954 D61 -1.11539 -0.00000 -0.00006 -0.00001 -0.00007 -1.11546 D62 0.98214 -0.00000 -0.00006 -0.00001 -0.00007 0.98207 D63 2.39217 0.00000 0.00000 0.00002 0.00002 2.39219 D64 -0.76857 0.00000 -0.00001 0.00001 0.00000 -0.76857 D65 -1.75110 0.00000 -0.00001 0.00002 0.00001 -1.75109 D66 1.37134 -0.00000 -0.00001 0.00001 -0.00000 1.37133 D67 0.32927 -0.00000 -0.00000 0.00002 0.00001 0.32928 D68 -2.83147 -0.00000 -0.00001 0.00001 -0.00000 -2.83148 D69 -0.01314 -0.00000 -0.00002 -0.00000 -0.00002 -0.01316 D70 3.14048 -0.00000 -0.00002 -0.00000 -0.00002 3.14046 D71 3.10427 0.00000 0.00000 0.00000 0.00000 3.10428 D72 -0.02529 0.00000 -0.00000 0.00000 0.00000 -0.02529 D73 2.85371 -0.00000 -0.00003 -0.00000 -0.00004 2.85367 D74 -0.28887 0.00000 -0.00001 -0.00000 -0.00002 -0.28888 D75 -0.30049 -0.00000 -0.00003 -0.00000 -0.00003 -0.30052 D76 2.84012 0.00000 -0.00001 -0.00000 -0.00001 2.84011 D77 3.12811 0.00000 0.00000 -0.00000 -0.00000 3.12811 D78 -0.03433 0.00000 -0.00000 0.00000 0.00000 -0.03433 D79 -0.01251 -0.00000 -0.00002 -0.00000 -0.00002 -0.01253 D80 3.10824 -0.00000 -0.00002 -0.00000 -0.00002 3.10822 D81 -3.13127 -0.00000 -0.00002 -0.00000 -0.00002 -3.13129 D82 0.00514 0.00000 0.00001 0.00000 0.00001 0.00515 D83 0.00936 -0.00000 0.00000 0.00000 0.00000 0.00936 D84 -3.13741 0.00000 0.00002 0.00001 0.00003 -3.13738 D85 0.00664 0.00000 0.00002 0.00000 0.00002 0.00666 D86 3.13844 0.00000 0.00001 0.00000 0.00001 3.13845 D87 -3.11432 0.00000 0.00002 0.00000 0.00002 -3.11429 D88 0.01749 0.00000 0.00001 -0.00000 0.00001 0.01749 D89 3.14113 -0.00000 -0.00001 -0.00000 -0.00001 3.14112 D90 0.00251 -0.00000 -0.00001 0.00000 -0.00001 0.00251 D91 0.00926 0.00000 0.00000 0.00000 0.00000 0.00926 D92 -3.12936 0.00000 0.00001 0.00000 0.00001 -3.12935 D93 3.13896 -0.00000 -0.00001 -0.00000 -0.00001 3.13895 D94 -0.00105 -0.00000 -0.00001 -0.00000 -0.00001 -0.00106 D95 -0.00561 -0.00000 -0.00001 -0.00000 -0.00001 -0.00563 D96 3.13757 -0.00000 -0.00002 -0.00000 -0.00002 3.13755 D97 -0.00040 0.00000 0.00001 0.00000 0.00002 -0.00038 D98 -3.13676 -0.00000 -0.00001 -0.00000 -0.00001 -3.13678 D99 3.13960 0.00000 0.00002 0.00000 0.00002 3.13962 D100 0.00323 -0.00000 -0.00000 -0.00000 -0.00001 0.00322 D101 -3.11102 -0.00000 -0.00001 -0.00001 -0.00002 -3.11104 D102 0.01926 -0.00000 -0.00002 -0.00000 -0.00002 0.01924 D103 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D104 3.12896 -0.00000 -0.00001 0.00000 -0.00001 3.12895 D105 -0.02427 0.00000 0.00002 0.00001 0.00003 -0.02424 D106 3.10846 0.00000 0.00002 0.00001 0.00002 3.10848 D107 -3.13343 0.00000 0.00001 -0.00000 0.00001 -3.13342 D108 -0.00071 0.00000 0.00001 0.00000 0.00001 -0.00070 D109 -3.14079 0.00000 0.00000 0.00000 0.00001 -3.14079 D110 0.00246 0.00000 -0.00000 0.00000 -0.00000 0.00246 D111 0.01219 0.00000 0.00001 -0.00000 0.00001 0.01220 D112 -3.12775 0.00000 0.00001 -0.00000 0.00001 -3.12774 D113 -3.14141 -0.00000 -0.00001 0.00000 -0.00001 -3.14142 D114 -0.00176 -0.00000 -0.00001 0.00000 -0.00001 -0.00177 D115 -0.00148 -0.00000 -0.00000 0.00000 -0.00000 -0.00148 D116 3.13816 -0.00000 -0.00000 0.00000 -0.00000 3.13816 D117 -0.00056 0.00000 0.00001 -0.00000 0.00001 -0.00055 D118 3.14122 -0.00000 0.00000 -0.00000 0.00000 3.14123 D119 -3.14016 0.00000 0.00001 -0.00000 0.00001 -3.14016 D120 0.00162 -0.00000 0.00000 -0.00000 0.00000 0.00162 D121 3.13452 -0.00000 -0.00002 0.00000 -0.00002 3.13450 D122 0.00167 -0.00000 -0.00001 0.00000 -0.00001 0.00166 D123 -0.00726 -0.00000 -0.00001 0.00000 -0.00001 -0.00727 D124 -3.14011 -0.00000 -0.00001 0.00000 -0.00001 -3.14012 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.525485D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003738 7.876488 6.631078 2 9 0 -2.037004 10.798968 2.859964 3 9 0 2.342050 9.516953 -0.057543 4 8 0 1.068432 8.394006 4.422439 5 7 0 1.132565 11.116136 5.112517 6 7 0 2.111702 10.809779 5.992427 7 7 0 2.806426 12.409985 4.556644 8 7 0 -0.505587 7.375507 6.475068 9 7 0 3.789872 4.382615 12.017853 10 6 0 3.088144 11.611700 5.619866 11 6 0 1.571724 12.064854 4.262914 12 6 0 -0.112492 10.386966 5.120440 13 6 0 -0.073881 9.166370 4.164598 14 6 0 -1.363307 8.305003 4.347139 15 6 0 -1.347247 7.085096 3.417989 16 6 0 -1.492529 7.846458 5.774498 17 6 0 -2.215683 7.206444 8.006618 18 6 0 -0.890198 7.013111 7.750674 19 6 0 3.003229 4.831831 11.298730 20 6 0 0.112396 6.461245 8.677427 21 6 0 -0.129332 6.399497 10.053044 22 6 0 0.812294 5.864724 10.914083 23 6 0 2.024232 5.386513 10.408630 24 6 0 2.280149 5.453524 9.037259 25 6 0 1.330321 5.986961 8.182930 26 6 0 0.038770 9.658086 2.727437 27 6 0 1.154995 9.346305 1.957279 28 6 0 1.257117 9.832054 0.665130 29 6 0 0.283174 10.631313 0.093037 30 6 0 -0.835647 10.950721 0.851993 31 6 0 -0.934576 10.461735 2.140521 32 1 0 4.037384 11.627580 6.135739 33 1 0 0.962394 12.462197 3.463820 34 1 0 0.964555 8.014191 5.312978 35 1 0 -2.224904 8.931471 4.106371 36 1 0 -2.763558 6.975373 8.907154 37 1 0 -1.054911 6.790445 10.460683 38 1 0 0.620366 5.822222 11.979975 39 1 0 3.222261 5.085552 8.647622 40 1 0 1.524135 6.036125 7.118618 41 1 0 1.941965 8.734594 2.376186 42 1 0 0.407206 10.991235 -0.920829 43 1 0 -1.632901 11.572121 0.462386 44 1 0 -0.927998 11.056611 4.845636 45 1 0 -0.261615 10.050353 6.145820 46 1 0 -0.449636 6.493828 3.603982 47 1 0 -2.225864 6.459154 3.588505 48 1 0 -1.344610 7.399007 2.372637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867932 0.000000 3 F 8.718155 5.415859 0.000000 4 O 4.661381 4.227163 4.790966 0.000000 5 N 5.469035 3.901379 5.545247 2.808970 0.000000 6 N 5.931256 5.198481 6.190848 3.064186 1.351594 7 N 7.655970 5.378933 5.465894 4.377981 2.187430 8 N 2.552661 5.209060 7.441091 2.779957 4.304927 9 N 9.347600 12.609084 13.201243 9.010427 10.004262 10 C 7.217020 5.877477 6.097343 3.983293 2.080211 11 C 6.639688 4.073532 5.074599 3.708622 1.347127 12 C 4.116288 2.997206 5.795965 2.419437 1.442886 13 C 4.041210 2.867280 4.877100 1.402822 2.481058 14 C 2.844470 2.980843 5.882153 2.434532 3.836359 15 C 3.700567 3.818377 5.621758 2.925350 5.026945 16 C 1.737350 4.184289 7.176855 2.947269 4.245012 17 C 1.721075 6.279029 9.546836 5.004204 5.905276 18 C 2.542827 6.290224 8.813904 4.101249 5.280744 19 C 8.193935 11.498845 12.302539 7.982224 9.014494 20 C 3.987575 7.568266 9.518846 4.770167 5.951248 21 C 4.706758 8.644939 10.865093 6.092325 6.946069 22 C 6.078933 9.865804 11.664284 6.971679 7.831863 23 C 6.763901 10.137587 11.256213 6.767056 7.853182 24 C 6.291258 9.239619 9.961462 5.604574 6.984678 25 C 4.976206 7.926429 9.021632 4.472555 5.981220 26 C 5.260167 2.372344 3.616784 2.351836 3.001817 27 C 6.426493 3.621316 2.344723 2.644122 3.617780 28 C 7.587599 4.074734 1.341128 4.027525 4.630727 29 C 7.819132 3.614861 2.345941 4.936182 5.113872 30 C 6.895603 2.344832 3.602874 4.786480 4.696092 31 C 5.579429 1.358923 4.057139 3.673513 3.678868 32 H 7.993338 6.950935 6.759116 4.712332 3.121944 33 H 6.840355 3.482437 4.793528 4.180954 2.135191 34 H 4.183741 4.773009 5.744414 0.973709 3.112953 35 H 2.844945 2.253083 6.207901 3.351840 4.130095 36 H 2.459719 7.191402 10.625095 6.067069 6.835566 37 H 4.432075 8.648913 11.384475 6.598514 7.218001 38 H 6.779737 10.724002 12.708937 7.995697 8.686188 39 H 7.114692 9.685039 9.807752 5.782475 7.296009 40 H 4.911849 7.314542 8.017633 3.610630 5.475791 41 H 6.580306 4.508645 2.587507 2.250825 3.716769 42 H 8.852541 4.506165 2.581160 5.977737 6.078076 43 H 7.320496 2.551362 4.504916 5.751490 5.429497 44 H 4.196388 2.288923 6.091381 3.354742 2.078626 45 H 3.532761 3.809105 6.748726 2.735425 2.036504 46 H 4.195055 4.648390 5.508137 2.566141 5.113196 47 H 3.445457 4.404592 6.596184 3.910433 5.940467 48 H 4.595107 3.503802 4.897237 3.318807 5.240265 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344810 6.324219 0.000000 9 N 8.968303 11.003430 7.624358 0.000000 10 C 1.317314 1.359068 5.620641 9.679170 0.000000 11 C 2.204088 1.315250 5.585591 11.138943 2.084754 12 C 2.426144 3.595908 3.325421 9.942585 3.463160 13 C 3.289153 4.355560 2.954968 9.974293 4.253921 14 C 4.588743 5.855036 2.475424 10.038935 5.689420 15 C 5.697835 6.848648 3.184095 10.375503 6.709031 16 C 4.671107 6.386702 1.298710 8.881523 5.931570 17 C 5.980573 8.012536 2.301881 7.754399 7.296126 18 C 5.149517 7.279636 1.380734 6.857943 6.443180 19 C 8.042856 10.145091 6.484581 1.156607 8.844395 20 C 5.487824 7.721798 2.463365 5.385441 6.688120 21 C 6.400112 8.657659 3.727744 4.825810 7.561235 22 C 7.096812 9.339916 4.870742 3.504415 8.138548 23 C 6.994449 9.175332 5.082223 2.591311 7.925725 24 C 6.163509 8.291274 4.244899 3.508568 7.089045 25 C 5.354292 7.522239 2.866254 4.830108 6.426269 26 C 4.035294 4.310321 4.421678 11.323126 4.634807 27 C 4.397666 4.343968 5.201154 11.523712 4.720553 28 C 5.483280 4.918330 6.549591 12.845060 5.573976 29 C 6.178848 5.427178 7.207825 13.912023 6.274938 30 C 5.927123 5.396164 6.671587 13.755431 6.210124 31 C 4.923223 4.860908 5.338271 12.523490 5.441557 32 H 2.097043 2.149641 6.231682 9.335419 1.080478 33 H 3.231910 2.144165 6.090731 12.101478 3.144947 34 H 3.097242 4.825716 1.979820 8.131796 4.188780 35 H 5.088359 6.133277 3.314785 10.929829 6.140259 36 H 6.853208 8.915529 3.342690 7.703654 8.157463 37 H 6.793217 9.019248 4.065609 5.629773 7.990176 38 H 7.934138 10.162840 5.829619 3.481332 8.947568 39 H 6.407042 8.399782 4.884745 3.489234 7.195547 40 H 4.939769 6.988138 2.515526 5.645367 5.981590 41 H 4.172817 4.360067 4.963715 10.738539 4.484743 42 H 7.122594 6.145879 8.282872 14.917298 7.095992 43 H 6.721947 6.096933 7.418541 14.650061 6.992098 44 H 3.258194 3.982595 4.047716 10.873877 4.127585 45 H 2.496576 4.184044 2.706054 9.111452 3.733004 46 H 5.558107 6.819855 3.003934 9.655251 6.540053 47 H 6.597065 7.853256 3.483002 10.561960 7.675535 48 H 6.056594 6.863737 4.187416 11.335419 6.923914 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334500 1.550799 0.000000 14 C 4.770533 2.548941 1.561376 0.000000 15 C 5.833719 3.914754 2.551585 1.533542 0.000000 16 C 5.428572 2.964198 2.519228 1.504764 2.480708 17 C 7.208601 4.782171 4.815573 3.914736 4.671661 18 C 6.614048 4.348086 4.261788 3.671085 4.357319 19 C 10.191591 8.873472 8.896779 8.913707 9.279543 20 C 7.281347 5.302266 5.264792 4.932397 5.493764 21 C 8.277407 6.342774 6.506341 6.140928 6.780658 22 C 9.124494 7.407577 7.565826 7.335731 7.895843 23 C 9.087069 7.585188 7.594560 7.532242 7.944880 24 C 8.185714 6.738327 6.562737 6.588090 6.884492 25 C 7.236407 5.551631 5.312949 5.228981 5.574938 26 C 3.240397 2.506114 1.523124 2.533790 3.003029 27 C 3.588889 3.563016 2.532740 3.624581 3.675317 28 C 4.245989 4.693990 3.802758 4.770294 4.680462 29 C 4.593830 5.048864 4.341791 5.120547 5.127303 30 C 4.321008 4.365823 3.838951 4.415235 4.667882 31 C 3.654598 3.092139 2.552577 3.115200 3.633719 32 H 3.127005 4.448756 5.181260 6.588328 7.550800 33 H 1.080609 2.864674 3.525256 4.844730 5.852330 34 H 4.228375 2.612883 1.929934 2.536997 3.130276 35 H 4.925138 2.758457 2.164594 1.092145 2.157140 36 H 8.140421 5.745112 5.875940 4.952004 5.670000 37 H 8.551663 6.507020 6.800598 6.305903 7.054914 38 H 9.971387 8.272073 8.529093 8.267970 8.875469 39 H 8.405986 7.187947 6.900373 7.063034 7.226870 40 H 6.671048 5.059751 4.591114 4.600676 4.799982 41 H 3.845445 3.805529 2.729191 3.872212 3.824280 42 H 5.420328 6.093616 5.424310 6.172686 6.096013 43 H 4.995640 5.041200 4.682366 5.083115 5.380575 44 H 2.757668 1.090408 2.183194 2.830077 4.241093 45 H 3.311296 1.089473 2.177593 2.737741 4.172817 46 H 5.962921 4.191638 2.756441 2.160424 1.090824 47 H 6.804438 4.716023 3.505986 2.174095 1.092176 48 H 5.817927 4.242220 2.819476 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227676 1.363744 0.000000 19 C 7.734142 6.611644 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228845 0.000000 21 C 4.717835 3.031813 2.501270 3.717828 1.398058 22 C 5.971165 4.407064 3.771528 2.452553 2.418330 23 C 6.316179 5.201797 4.266668 1.434707 2.794142 24 C 5.532165 4.934314 3.760148 2.454302 2.417464 25 C 4.150514 3.753981 2.484056 3.720370 1.397432 26 C 3.861535 6.242024 5.752546 10.273647 6.754821 27 C 4.881607 7.248102 6.571912 10.538461 7.387218 28 C 6.132600 8.535316 7.922268 11.879587 8.767535 29 C 6.571722 8.977682 8.550297 12.907371 9.545176 30 C 5.856534 8.192238 7.943522 12.700870 9.071472 31 C 4.511848 6.830025 6.585499 11.448795 7.735064 32 H 6.708749 7.883367 6.941354 8.596985 6.968266 33 H 5.715849 7.639380 7.176472 11.125345 7.994725 34 H 2.505672 4.245240 3.222519 7.079042 3.802280 35 H 2.120442 4.264707 4.329260 9.791346 5.697328 36 H 3.491108 1.079132 2.201897 6.600776 2.930565 37 H 4.823588 2.746431 2.724126 4.583339 2.156613 38 H 6.860743 5.074131 4.646182 2.668896 3.401941 39 H 6.173062 5.871994 4.629505 2.672212 3.400688 40 H 3.766195 4.018013 2.680111 4.594712 2.145605 41 H 4.912541 7.164010 6.314251 9.796409 6.944140 42 H 7.637147 10.045073 9.628275 13.928216 10.617639 43 H 6.489900 8.735800 8.628750 13.577612 9.831278 44 H 3.389182 5.145262 4.979012 9.790038 6.073091 45 H 2.551505 3.920302 3.492207 8.027743 4.408017 46 H 2.761950 4.796868 4.202237 8.596141 5.104585 47 H 2.690903 4.480878 4.406191 9.457228 5.600410 48 H 3.434348 5.704173 5.410978 10.255205 6.538551 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406328 1.397485 0.000000 24 C 2.780698 2.417882 1.396654 0.000000 25 C 2.407924 2.782533 2.407444 1.384415 0.000000 26 C 8.019426 9.055888 9.010500 7.906704 6.701319 27 C 8.710602 9.615778 9.373412 8.157563 7.076346 28 C 10.091463 10.999028 10.737183 9.503193 8.444373 29 C 10.829597 11.836189 11.702592 10.525992 9.386847 30 C 10.289406 11.394241 11.422286 10.340500 9.114438 31 C 8.930746 10.057806 10.142684 9.109425 7.852648 32 H 7.748526 8.151336 7.826959 7.044548 6.582991 33 H 9.020315 9.952668 9.971118 9.051033 8.020852 34 H 5.125627 6.001313 5.830375 4.707236 3.532715 35 H 6.794501 8.060673 8.386915 7.530291 6.158580 36 H 2.929820 4.248297 5.263254 5.269909 4.273325 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146707 1.083867 2.151699 3.398587 3.866358 39 H 3.864562 3.398808 2.151045 1.083880 2.146605 40 H 3.387750 3.865443 3.390615 2.142934 1.082932 41 H 8.287165 9.077885 8.702676 7.433013 6.453052 42 H 11.907889 12.903889 12.743011 11.547194 10.429446 43 H 10.999886 12.156946 12.270458 11.237332 9.979054 44 H 7.031620 8.173760 8.474230 7.697824 6.476024 45 H 5.349079 6.434990 6.719229 5.995983 4.816143 46 H 6.457700 7.444851 7.324575 6.168829 4.938818 47 H 6.796269 7.952851 8.107279 7.141734 5.829079 48 H 7.839935 8.942178 8.942953 7.832048 6.550469 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401613 1.384208 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716026 2.388276 1.381738 32 H 5.611091 5.565241 6.393854 7.183375 7.219594 33 H 3.042759 3.466345 3.851906 3.895594 3.512713 34 H 3.200702 3.615455 4.999272 5.878894 5.635985 35 H 2.748390 4.026711 4.977717 5.028595 4.074111 36 H 7.296498 8.323289 9.605072 10.016842 9.187265 37 H 8.320012 9.150081 10.514263 11.136912 10.472960 38 H 10.033024 10.637642 12.021228 12.827328 12.339102 39 H 8.129654 8.196847 9.492696 10.610119 10.565920 40 H 5.882804 6.142717 7.491855 8.486137 8.306167 41 H 2.144380 1.081201 2.145029 3.400279 3.866459 42 H 3.901650 3.398307 2.140400 1.082983 2.165461 43 H 3.404184 3.867987 3.379518 2.166306 1.083303 44 H 2.716115 3.950521 4.873490 4.922907 3.996114 45 H 3.453903 4.477315 5.691412 6.104956 5.400443 46 H 3.319548 3.663755 4.763782 5.475631 5.252270 47 H 4.012876 4.735689 5.661602 5.993370 5.440163 48 H 2.672650 3.195703 3.950225 4.277155 3.896931 31 32 33 34 35 31 C 0.000000 32 H 6.483930 0.000000 33 H 3.058017 4.158281 0.000000 34 H 4.434146 4.814124 4.817068 0.000000 35 H 2.805570 7.113620 4.799768 3.531282 0.000000 36 H 7.828615 8.693479 8.580084 5.281672 5.211907 37 H 9.094941 8.248302 9.230080 5.663449 6.806626 38 H 10.988984 8.918143 10.804219 7.026524 8.930656 39 H 9.408773 7.054935 9.294821 4.979359 8.067569 40 H 7.100192 6.208610 7.414007 2.736094 5.613551 41 H 3.363487 5.185979 4.004689 3.177902 4.516093 42 H 3.384171 7.961048 4.658016 6.930641 6.036835 43 H 2.129965 8.021355 4.066497 6.552396 4.538957 44 H 2.769760 5.161917 2.731057 3.613375 2.597055 45 H 4.082222 4.579207 3.808979 2.518545 3.043970 46 H 4.256897 7.273139 6.134730 2.689258 3.057135 47 H 4.448004 8.510541 6.798314 3.945975 2.525973 48 H 3.098759 7.810737 5.669995 3.788971 2.475722 36 37 38 39 40 36 H 0.000000 37 H 2.316706 0.000000 38 H 4.714120 2.460133 0.000000 39 H 6.282421 4.948540 4.291516 0.000000 40 H 4.739763 4.288342 4.949277 2.474889 0.000000 41 H 8.239560 8.838556 10.122316 7.367875 5.472383 42 H 11.080168 12.219789 13.899456 11.591242 9.509645 43 H 9.681042 11.097948 13.068795 11.517216 9.215180 44 H 6.043319 7.053015 8.983042 8.205687 6.031971 45 H 4.831167 5.465744 7.258949 6.560919 4.499918 46 H 5.806009 6.889752 8.470726 6.395653 4.056837 47 H 5.370625 6.979091 8.883888 7.560656 5.167508 48 H 6.700208 8.116080 9.932186 8.098384 5.710646 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532340 0.000000 44 H 4.441467 5.919389 4.469398 0.000000 45 H 4.560386 7.160315 6.041327 1.774007 0.000000 46 H 3.499754 6.436984 6.087594 4.752843 4.375518 47 H 4.900831 6.914254 6.022181 4.939782 4.826473 48 H 3.547588 5.178791 4.598592 4.434789 4.737027 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771516 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338054 0.0735399 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1343914520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0932848985 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000748 -0.000208 0.000378 Rot= 1.000000 0.000011 -0.000007 0.000019 Ang= 0.00 deg. B after Tr= 0.000008 -0.000009 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000395 -0.000000409 2 9 -0.000000162 -0.000000080 -0.000000050 3 9 0.000000167 0.000000373 0.000000237 4 8 0.000000034 -0.000000050 0.000000311 5 7 -0.000000500 0.000000011 0.000000321 6 7 -0.000000121 -0.000000081 0.000000233 7 7 0.000000231 0.000000221 0.000000075 8 7 0.000000093 -0.000000161 -0.000000299 9 7 -0.000000428 0.000000244 -0.000000135 10 6 -0.000000727 0.000000354 -0.000000015 11 6 0.000000071 0.000000150 0.000000535 12 6 -0.000000305 0.000000066 -0.000000235 13 6 0.000000181 0.000000025 0.000000073 14 6 -0.000000087 -0.000000149 -0.000000272 15 6 0.000000381 -0.000000196 -0.000000039 16 6 -0.000000213 0.000000100 -0.000000292 17 6 0.000000099 -0.000000222 -0.000000301 18 6 -0.000000065 -0.000000334 0.000000366 19 6 -0.000000168 0.000000164 0.000000154 20 6 -0.000000255 0.000000190 -0.000000007 21 6 -0.000000483 -0.000000307 -0.000000589 22 6 -0.000000006 -0.000000087 0.000000077 23 6 0.000000374 -0.000000253 0.000000241 24 6 -0.000000051 -0.000000083 0.000000094 25 6 0.000000156 0.000000198 0.000000085 26 6 0.000000235 -0.000000222 -0.000000299 27 6 -0.000000047 0.000000144 0.000000188 28 6 0.000000451 0.000000104 0.000000407 29 6 0.000000317 0.000000198 0.000000014 30 6 0.000000101 0.000000089 -0.000000225 31 6 0.000000537 -0.000000251 0.000000282 32 1 -0.000000399 0.000000427 0.000000473 33 1 -0.000000309 0.000000209 0.000000155 34 1 0.000000157 0.000000136 -0.000000183 35 1 0.000000111 -0.000000265 -0.000000121 36 1 -0.000000187 -0.000000421 -0.000000207 37 1 -0.000000241 -0.000000258 -0.000000139 38 1 -0.000000351 -0.000000180 -0.000000005 39 1 -0.000000020 0.000000227 0.000000119 40 1 0.000000046 -0.000000063 0.000000048 41 1 0.000000133 0.000000382 0.000000088 42 1 0.000000279 0.000000220 0.000000044 43 1 0.000000010 0.000000062 -0.000000136 44 1 0.000000006 -0.000000127 -0.000000066 45 1 -0.000000137 -0.000000159 0.000000081 46 1 0.000000233 0.000000131 -0.000000190 47 1 0.000000328 -0.000000085 -0.000000214 48 1 0.000000443 0.000000002 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000727 RMS 0.000000244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000451 RMS 0.000000106 Search for a local minimum. Step number 212 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 113 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 DE= -5.12D-10 DEPred=-5.53D-10 R= 9.26D-01 Trust test= 9.26D-01 RLast= 2.63D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00080 0.00234 0.00322 0.00402 0.00461 Eigenvalues --- 0.00624 0.00820 0.00964 0.01240 0.01436 Eigenvalues --- 0.01476 0.01664 0.01781 0.01800 0.01941 Eigenvalues --- 0.01965 0.02009 0.02057 0.02122 0.02151 Eigenvalues --- 0.02169 0.02202 0.02238 0.02282 0.02368 Eigenvalues --- 0.02398 0.02539 0.02593 0.02717 0.02816 Eigenvalues --- 0.03243 0.03565 0.03888 0.04328 0.04561 Eigenvalues --- 0.04761 0.04972 0.05126 0.05327 0.05503 Eigenvalues --- 0.05623 0.05953 0.06285 0.06532 0.06823 Eigenvalues --- 0.07785 0.08000 0.08715 0.09179 0.11539 Eigenvalues --- 0.11786 0.12819 0.13301 0.14319 0.14463 Eigenvalues --- 0.14567 0.15068 0.15126 0.15283 0.15509 Eigenvalues --- 0.15628 0.15826 0.15955 0.16194 0.17339 Eigenvalues --- 0.18012 0.18526 0.19156 0.19300 0.19871 Eigenvalues --- 0.20628 0.21230 0.21749 0.22030 0.22177 Eigenvalues --- 0.22341 0.22651 0.22747 0.23160 0.23305 Eigenvalues --- 0.23627 0.24303 0.25404 0.25738 0.26674 Eigenvalues --- 0.27478 0.28069 0.29038 0.29632 0.30902 Eigenvalues --- 0.31004 0.31559 0.32364 0.33467 0.33814 Eigenvalues --- 0.34193 0.34605 0.34666 0.35107 0.35228 Eigenvalues --- 0.35416 0.35601 0.35620 0.35689 0.35872 Eigenvalues --- 0.35929 0.36154 0.36556 0.36712 0.37545 Eigenvalues --- 0.37940 0.38278 0.39348 0.39599 0.39992 Eigenvalues --- 0.40800 0.41036 0.42540 0.43391 0.44305 Eigenvalues --- 0.45019 0.45833 0.46547 0.47343 0.48086 Eigenvalues --- 0.48355 0.49116 0.50399 0.50798 0.51504 Eigenvalues --- 0.53089 0.53173 0.53843 0.55293 0.56744 Eigenvalues --- 0.61730 0.63356 1.26225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-9.79969661D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.00358339D-04 Quartic linear search produced a step of -0.02096. Iteration 1 RMS(Cart)= 0.00006369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 -0.00000 0.00000 0.00001 0.00001 3.28312 R2 3.25236 0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 0.00000 0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 -0.00000 0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 0.00000 -0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 -0.00000 0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 -0.00000 0.00000 0.00000 0.00000 2.55415 R8 2.54570 0.00000 -0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 -0.00000 0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 0.00000 0.00000 -0.00000 -0.00000 2.48936 R11 2.56827 -0.00000 -0.00000 0.00000 -0.00000 2.56827 R12 2.48546 0.00000 0.00000 0.00000 0.00000 2.48546 R13 2.45421 0.00000 -0.00000 -0.00000 -0.00000 2.45420 R14 2.60921 0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 -0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 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A21 1.91807 -0.00000 -0.00000 -0.00000 -0.00000 1.91807 A22 1.92542 -0.00000 -0.00000 0.00000 0.00000 1.92542 A23 1.86601 0.00000 0.00000 -0.00000 -0.00000 1.86601 A24 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A25 1.90637 -0.00000 0.00000 -0.00000 0.00000 1.90637 A26 1.92782 -0.00000 0.00000 0.00000 0.00000 1.92782 A27 1.93838 -0.00000 0.00000 0.00000 0.00000 1.93838 A28 1.92829 -0.00000 -0.00000 0.00000 0.00000 1.92829 A29 1.88523 0.00000 0.00000 0.00000 0.00000 1.88523 A30 1.91050 0.00000 0.00000 0.00000 0.00000 1.91051 A31 1.90815 -0.00000 0.00000 -0.00000 -0.00000 1.90815 A32 1.89248 -0.00000 -0.00000 -0.00000 -0.00000 1.89248 A33 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A34 1.93145 -0.00000 -0.00000 -0.00000 -0.00000 1.93145 A35 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A36 1.90149 0.00000 -0.00000 0.00000 0.00000 1.90149 A37 1.89358 -0.00000 -0.00000 0.00000 0.00000 1.89358 A38 1.89263 0.00000 -0.00000 -0.00000 -0.00000 1.89262 A39 1.98376 -0.00000 -0.00000 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-3.11104 0.00000 0.00000 0.00000 0.00000 -3.11103 D102 0.01924 0.00000 0.00000 0.00001 0.00001 0.01925 D103 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D104 3.12895 -0.00000 0.00000 0.00000 0.00000 3.12896 D105 -0.02424 -0.00000 -0.00000 -0.00000 -0.00000 -0.02424 D106 3.10848 -0.00000 -0.00000 -0.00000 -0.00000 3.10847 D107 -3.13342 0.00000 -0.00000 0.00000 0.00000 -3.13342 D108 -0.00070 0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D109 -3.14079 -0.00000 -0.00000 0.00000 -0.00000 -3.14079 D110 0.00246 -0.00000 0.00000 0.00000 0.00000 0.00246 D111 0.01220 0.00000 -0.00000 -0.00000 -0.00000 0.01219 D112 -3.12774 0.00000 -0.00000 -0.00000 -0.00000 -3.12774 D113 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D114 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00177 D115 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D116 3.13816 0.00000 0.00000 -0.00000 -0.00000 3.13816 D117 -0.00055 0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D118 3.14123 0.00000 -0.00000 -0.00000 -0.00000 3.14123 D119 -3.14016 0.00000 -0.00000 0.00000 0.00000 -3.14016 D120 0.00162 -0.00000 -0.00000 0.00000 0.00000 0.00162 D121 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D122 0.00166 -0.00000 0.00000 0.00000 0.00000 0.00166 D123 -0.00727 -0.00000 0.00000 -0.00000 -0.00000 -0.00727 D124 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000337 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-2.198929D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003768 7.876417 6.631045 2 9 0 -2.036990 10.799000 2.860000 3 9 0 2.342023 9.516961 -0.057559 4 8 0 1.068419 8.393966 4.422411 5 7 0 1.132601 11.116087 5.112525 6 7 0 2.111755 10.809686 5.992405 7 7 0 2.806474 12.409918 4.556649 8 7 0 -0.505601 7.375511 6.475063 9 7 0 3.789913 4.382775 12.017893 10 6 0 3.088201 11.611602 5.619845 11 6 0 1.571758 12.064819 4.262939 12 6 0 -0.112465 10.386932 5.120451 13 6 0 -0.073885 9.166351 4.164591 14 6 0 -1.363321 8.305001 4.347133 15 6 0 -1.347289 7.085106 3.417968 16 6 0 -1.492544 7.846443 5.774485 17 6 0 -2.215716 7.206370 8.006587 18 6 0 -0.890219 7.013083 7.750660 19 6 0 3.003258 4.831950 11.298756 20 6 0 0.112381 6.461244 8.677424 21 6 0 -0.129372 6.399456 10.053035 22 6 0 0.812267 5.864719 10.914083 23 6 0 2.024245 5.386589 10.408646 24 6 0 2.280185 5.453640 9.037281 25 6 0 1.330342 5.987036 8.182943 26 6 0 0.038763 9.658086 2.727438 27 6 0 1.154977 9.346298 1.957268 28 6 0 1.257100 9.832068 0.665126 29 6 0 0.283167 10.631355 0.093054 30 6 0 -0.835644 10.950768 0.852023 31 6 0 -0.934573 10.461761 2.140543 32 1 0 4.037454 11.627448 6.135695 33 1 0 0.962421 12.462188 3.463862 34 1 0 0.964554 8.014166 5.312957 35 1 0 -2.224911 8.931483 4.106376 36 1 0 -2.763599 6.975271 8.907111 37 1 0 -1.054984 6.790338 10.460662 38 1 0 0.620319 5.822185 11.979970 39 1 0 3.222327 5.085731 8.647657 40 1 0 1.524175 6.036231 7.118635 41 1 0 1.941937 8.734564 2.376160 42 1 0 0.407198 10.991293 -0.920807 43 1 0 -1.632889 11.572190 0.462431 44 1 0 -0.927964 11.056590 4.845665 45 1 0 -0.261583 10.050305 6.145827 46 1 0 -0.449676 6.493833 3.603928 47 1 0 -2.225903 6.459165 3.588500 48 1 0 -1.344680 7.399031 2.372620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867949 0.000000 3 F 8.718159 5.415859 0.000000 4 O 4.661398 4.227160 4.790962 0.000000 5 N 5.469087 3.901374 5.545240 2.808972 0.000000 6 N 5.931316 5.198476 6.190818 3.064170 1.351596 7 N 7.656022 5.378924 5.465880 4.377983 2.187430 8 N 2.552661 5.209041 7.441098 2.779959 4.304895 9 N 9.347608 12.609034 13.201243 9.010412 10.004144 10 C 7.217078 5.877470 6.097313 3.983284 2.080211 11 C 6.639735 4.073524 5.074603 3.708632 1.347126 12 C 4.116335 2.997205 5.795960 2.419434 1.442885 13 C 4.041230 2.867278 4.877099 1.402821 2.481060 14 C 2.844469 2.980843 5.882154 2.434531 3.836360 15 C 3.700535 3.818379 5.621764 2.925348 5.026946 16 C 1.737352 4.184284 7.176857 2.947273 4.245014 17 C 1.721077 6.279035 9.546846 5.004222 5.905311 18 C 2.542828 6.290215 8.813914 4.101261 5.280738 19 C 8.193942 11.498800 12.302539 7.982211 9.014388 20 C 3.987577 7.568246 9.518857 4.770174 5.951211 21 C 4.706760 8.644926 10.865116 6.092348 6.946065 22 C 6.078936 9.865781 11.664303 6.971693 7.831829 23 C 6.763907 10.137548 11.256217 6.767047 7.853093 24 C 6.291263 9.239571 9.961452 5.604545 6.984552 25 C 4.976210 7.926389 9.021627 4.472529 5.981115 26 C 5.260180 2.372342 3.616785 2.351834 3.001815 27 C 6.426501 3.621315 2.344724 2.644118 3.617776 28 C 7.587606 4.074734 1.341128 4.027522 4.630720 29 C 7.819141 3.614862 2.345942 4.936179 5.113863 30 C 6.895615 2.344833 3.602875 4.786478 4.696084 31 C 5.579442 1.358923 4.057140 3.673510 3.678863 32 H 7.993398 6.950926 6.759071 4.712316 3.121945 33 H 6.840395 3.482429 4.793545 4.180967 2.135191 34 H 4.183767 4.773004 5.744412 0.973709 3.112929 35 H 2.844950 2.253083 6.207901 3.351839 4.130099 36 H 2.459719 7.191412 10.625106 6.067091 6.835613 37 H 4.432076 8.648917 11.384512 6.598556 7.218046 38 H 6.779740 10.723984 12.708964 7.995721 8.686175 39 H 7.114697 9.684980 9.807728 5.782425 7.295841 40 H 4.911853 7.314495 8.017614 3.610575 5.475650 41 H 6.580309 4.508642 2.587509 2.250818 3.716769 42 H 8.852549 4.506166 2.581162 5.977734 6.078066 43 H 7.320508 2.551364 4.504917 5.751488 5.429488 44 H 4.196433 2.288921 6.091378 3.354737 2.078625 45 H 3.532818 3.809104 6.748720 2.735421 2.036505 46 H 4.195041 4.648382 5.508119 2.566131 5.113188 47 H 3.445397 4.404607 6.596197 3.910424 5.940465 48 H 4.595069 3.503801 4.897262 3.318823 5.240278 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344775 6.324193 0.000000 9 N 8.968161 11.003288 7.624360 0.000000 10 C 1.317314 1.359068 5.620612 9.679016 0.000000 11 C 2.204089 1.315250 5.585564 11.138821 2.084754 12 C 2.426144 3.595907 3.325385 9.942492 3.463159 13 C 3.289145 4.355561 2.954957 9.974261 4.253916 14 C 4.588739 5.855035 2.475424 10.038936 5.689416 15 C 5.697824 6.848647 3.184118 10.375555 6.709023 16 C 4.671110 6.386704 1.298708 8.881525 5.931573 17 C 5.980620 8.012576 2.301883 7.754408 7.296172 18 C 5.149515 7.279634 1.380736 6.857947 6.443180 19 C 8.042728 10.144966 6.484583 1.156608 8.844259 20 C 5.487784 7.721765 2.463367 5.385444 6.688085 21 C 6.400117 8.657662 3.727749 4.825811 7.561244 22 C 7.096779 9.339885 4.870746 3.504416 8.138519 23 C 6.994342 9.175233 5.082224 2.591313 7.925617 24 C 6.163349 8.291131 4.244897 3.508572 7.088882 25 C 5.354159 7.522127 2.866253 4.830112 6.426141 26 C 4.035281 4.310316 4.421672 11.323100 4.634794 27 C 4.397642 4.343961 5.201154 11.523699 4.720532 28 C 5.483254 4.918315 6.549593 12.845048 5.573949 29 C 6.178825 5.427159 7.207824 13.912002 6.274912 30 C 5.927107 5.396147 6.671580 13.755398 6.210104 31 C 4.923211 4.860897 5.338260 12.523453 5.441543 32 H 2.097042 2.149641 6.231652 9.335246 1.080479 33 H 3.231913 2.144166 6.090706 12.101367 3.144949 34 H 3.097201 4.825693 1.979830 8.131779 4.188747 35 H 5.088361 6.133278 3.314779 10.929820 6.140259 36 H 6.853271 8.915583 3.342694 7.703669 8.157527 37 H 6.793284 9.019307 4.065618 5.629774 7.990249 38 H 7.934135 10.162834 5.829624 3.481331 8.947569 39 H 6.406824 8.399584 4.884742 3.489240 7.195320 40 H 4.939587 6.987986 2.515521 5.645371 5.981413 41 H 4.172792 4.360067 4.963716 10.738534 4.484725 42 H 7.122569 6.145857 8.282873 14.917280 7.095963 43 H 6.721933 6.096914 7.418533 14.650023 6.992079 44 H 3.258199 3.982594 4.047675 10.873777 4.127587 45 H 2.496584 4.184045 2.706005 9.111348 3.733009 46 H 5.558087 6.819843 3.003981 9.655335 6.540034 47 H 6.597050 7.853254 3.483012 10.562012 7.675524 48 H 6.056596 6.863750 4.187440 11.335482 6.923919 11 12 13 14 15 11 C 0.000000 12 C 2.527299 0.000000 13 C 3.334506 1.550798 0.000000 14 C 4.770536 2.548941 1.561375 0.000000 15 C 5.833725 3.914753 2.551584 1.533541 0.000000 16 C 5.428574 2.964197 2.519228 1.504762 2.480707 17 C 7.208632 4.782198 4.815588 3.914737 4.671648 18 C 6.614043 4.348075 4.261790 3.671086 4.357329 19 C 10.191482 8.873388 8.896750 8.913707 9.279591 20 C 7.281313 5.302229 5.264785 4.932399 5.493789 21 C 8.277403 6.342763 6.506348 6.140933 6.780675 22 C 9.124461 7.407544 7.565823 7.335734 7.895870 23 C 9.086981 7.585115 7.594535 7.532243 7.944922 24 C 8.185591 6.738227 6.562696 6.588087 6.884543 25 C 7.236309 5.551543 5.312914 5.228980 5.574985 26 C 3.240402 2.506113 1.523123 2.533790 3.003031 27 C 3.588897 3.563012 2.532738 3.624581 3.675319 28 C 4.245992 4.693986 3.802757 4.770295 4.680468 29 C 4.593825 5.048860 4.341790 5.120550 5.127311 30 C 4.321000 4.365820 3.838950 4.415238 4.667890 31 C 3.654594 3.092137 2.552575 3.115201 3.633723 32 H 3.127006 4.448756 5.181250 6.588322 7.550786 33 H 1.080610 2.864673 3.525265 4.844734 5.852339 34 H 4.228360 2.612861 1.929930 2.537007 3.130296 35 H 4.925140 2.758461 2.164594 1.092145 2.157136 36 H 8.140464 5.745149 5.875958 4.952005 5.669981 37 H 8.551707 6.507049 6.800625 6.305911 7.054918 38 H 9.971374 8.272055 8.529098 8.267975 8.875491 39 H 8.405820 7.187819 6.900315 7.063029 7.226931 40 H 6.670917 5.059637 4.591059 4.600671 4.800040 41 H 3.845460 3.805525 2.729188 3.872208 3.824276 42 H 5.420321 6.093612 5.424309 6.172690 6.096022 43 H 4.995629 5.041198 4.682365 5.083119 5.380584 44 H 2.757663 1.090408 2.183190 2.830073 4.241089 45 H 3.311295 1.089473 2.177591 2.737739 4.172814 46 H 5.962917 4.191631 2.756432 2.160424 1.090823 47 H 6.804444 4.716020 3.505983 2.174093 1.092175 48 H 5.817946 4.242226 2.819486 2.172517 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432067 0.000000 18 C 2.227678 1.363744 0.000000 19 C 7.734144 6.611652 5.701359 0.000000 20 C 3.594665 2.534812 1.472625 4.228848 0.000000 21 C 4.717839 3.031814 2.501272 3.717831 1.398059 22 C 5.971168 4.407067 3.771531 2.452556 2.418331 23 C 6.316181 5.201803 4.266670 1.434708 2.794143 24 C 5.532163 4.934320 3.760149 2.454303 2.417465 25 C 4.150513 3.753985 2.484056 3.720371 1.397431 26 C 3.861534 6.242035 5.752548 10.273623 6.754817 27 C 4.881607 7.248112 6.571919 10.538448 7.387222 28 C 6.132601 8.535326 7.922276 11.879577 8.767540 29 C 6.571723 8.977691 8.550301 12.907353 9.545177 30 C 5.856534 8.192247 7.943522 12.700841 9.071466 31 C 4.511846 6.830034 6.585496 11.448762 7.735054 32 H 6.708751 7.883419 6.941357 8.596834 6.968231 33 H 5.715849 7.639406 7.176465 11.125247 7.994693 34 H 2.505687 4.245266 3.222537 7.079026 3.802289 35 H 2.120439 4.264709 4.329257 9.791336 5.697324 36 H 3.491112 1.079132 2.201899 6.600791 2.930570 37 H 4.823595 2.746428 2.724128 4.583341 2.156614 38 H 6.860748 5.074134 4.646185 2.668899 3.401942 39 H 6.173059 5.872000 4.629506 2.672213 3.400689 40 H 3.766192 4.018017 2.680111 4.594714 2.145605 41 H 4.912538 7.164018 6.314258 9.796404 6.944148 42 H 7.637149 10.045082 9.628281 13.928200 10.617641 43 H 6.489900 8.735808 8.628748 13.577579 9.831269 44 H 3.389174 5.145282 4.978993 9.789946 6.073047 45 H 2.551503 3.920335 3.492189 8.027645 4.407969 46 H 2.761964 4.796875 4.202271 8.596220 5.104638 47 H 2.690890 4.480838 4.406183 9.457273 5.600422 48 H 3.434346 5.704157 5.410989 10.255261 6.538580 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406330 1.397486 0.000000 24 C 2.780699 2.417882 1.396654 0.000000 25 C 2.407924 2.782533 2.407445 1.384415 0.000000 26 C 8.019434 9.055888 9.010482 7.906672 6.701293 27 C 8.710619 9.615788 9.373405 8.157541 7.076329 28 C 10.091480 10.999039 10.737178 9.503174 8.444360 29 C 10.829607 11.836192 11.702579 10.525969 9.386830 30 C 10.289407 11.394234 11.422264 10.340468 9.114414 31 C 8.930745 10.057795 10.142657 9.109387 7.852618 32 H 7.748541 8.151310 7.826841 7.044367 6.582851 33 H 9.020307 9.952634 9.971038 9.050925 8.020766 34 H 5.125651 6.001327 5.830365 4.707204 3.532687 35 H 6.794498 8.060668 8.386907 7.530280 6.158571 36 H 2.929823 4.248303 5.263266 5.269920 4.273334 37 H 1.084300 2.132835 3.384504 3.864729 3.394566 38 H 2.146708 1.083868 2.151700 3.398588 3.866358 39 H 3.864562 3.398808 2.151046 1.083880 2.146605 40 H 3.387750 3.865444 3.390616 2.142934 1.082932 41 H 8.287187 9.077901 8.702675 7.432995 6.453037 42 H 11.907900 12.903893 12.743000 11.547173 10.429432 43 H 10.999883 12.156933 12.270431 11.237298 9.979028 44 H 7.031597 8.173715 8.474149 7.697721 6.475937 45 H 5.349061 6.434947 6.719143 5.995867 4.816038 46 H 6.457746 7.444908 7.324647 6.168911 4.938895 47 H 6.796265 7.952862 8.107316 7.141787 5.829125 48 H 7.839956 8.942210 8.943003 7.832107 6.550522 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401613 1.384208 0.000000 29 C 2.819036 2.426255 1.383716 0.000000 30 C 2.439835 2.785402 2.380336 1.389171 0.000000 31 C 1.392021 2.375725 2.716027 2.388277 1.381738 32 H 5.611073 5.565211 6.393816 7.183341 7.219569 33 H 3.042771 3.466363 3.851920 3.895598 3.512710 34 H 3.200699 3.615452 4.999269 5.878891 5.635981 35 H 2.748389 4.026709 4.977716 5.028596 4.074112 36 H 7.296512 8.323300 9.605083 10.016852 9.187276 37 H 8.320037 9.150114 10.514294 11.136937 10.472977 38 H 10.033031 10.637660 12.021246 12.827337 12.339101 39 H 8.129607 8.196809 9.492662 10.610082 10.565875 40 H 5.882763 6.142684 7.491828 8.486109 8.306133 41 H 2.144379 1.081201 2.145030 3.400280 3.866460 42 H 3.901650 3.398308 2.140402 1.082984 2.165462 43 H 3.404184 3.867988 3.379519 2.166306 1.083303 44 H 2.716112 3.950517 4.873486 4.922903 3.996111 45 H 3.453901 4.477310 5.691407 6.104952 5.400440 46 H 3.319534 3.663736 4.763765 5.475617 5.252259 47 H 4.012884 4.735695 5.661617 5.993392 5.440187 48 H 2.672665 3.195725 3.950249 4.277175 3.896944 31 32 33 34 35 31 C 0.000000 32 H 6.483913 0.000000 33 H 3.058017 4.158283 0.000000 34 H 4.434142 4.814086 4.817059 0.000000 35 H 2.805569 7.113619 4.799769 3.531288 0.000000 36 H 7.828626 8.693550 8.580119 5.281701 5.211910 37 H 9.094956 8.248387 9.230114 5.663493 6.806628 38 H 10.988980 8.918153 10.804202 7.026546 8.930653 39 H 9.408722 7.054675 9.294677 4.979307 8.067555 40 H 7.100152 6.208417 7.413896 2.736033 5.613541 41 H 3.363485 5.185949 4.004713 3.177897 4.516088 42 H 3.384172 7.961010 4.658017 6.930638 6.036836 43 H 2.129967 8.021332 4.066487 6.552392 4.538960 44 H 2.769757 5.161921 2.731051 3.613354 2.597056 45 H 4.082219 4.579214 3.808977 2.518520 3.043975 46 H 4.256885 7.273113 6.134729 2.689282 3.057132 47 H 4.448020 8.510522 6.798325 3.945984 2.525976 48 H 3.098768 7.810737 5.670016 3.789002 2.475708 36 37 38 39 40 36 H 0.000000 37 H 2.316698 0.000000 38 H 4.714125 2.460134 0.000000 39 H 6.282435 4.948541 4.291518 0.000000 40 H 4.739773 4.288343 4.949278 2.474890 0.000000 41 H 8.239569 8.838593 10.122342 7.367839 5.472348 42 H 11.080179 12.219814 13.899466 11.591209 9.509622 43 H 9.681053 11.097959 13.068788 11.517170 9.215147 44 H 6.043349 7.053030 8.983011 8.205560 6.031864 45 H 4.831211 5.465772 7.258924 6.560775 4.499786 46 H 5.806011 6.889784 8.470778 6.395745 4.056926 47 H 5.370577 6.979064 8.883890 7.560727 5.167573 48 H 6.700185 8.116087 9.932213 8.098457 5.710710 41 42 43 44 45 41 H 0.000000 42 H 4.279981 0.000000 43 H 4.949127 2.532340 0.000000 44 H 4.441463 5.919385 4.469396 0.000000 45 H 4.560380 7.160311 6.041325 1.774006 0.000000 46 H 3.499729 6.436972 6.087586 4.752833 4.375514 47 H 4.900827 6.914279 6.022208 4.939780 4.826465 48 H 3.547607 5.178811 4.598602 4.434788 4.737030 46 47 48 46 H 0.000000 47 H 1.776633 0.000000 48 H 1.771027 1.771516 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338052 0.0735406 0.0655826 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1358883276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0947817239 Hartrees. 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-44707.chk" B after Tr= 0.000045 -0.000027 0.000032 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000466 -0.000000857 -0.000000516 2 9 -0.000000386 0.000000015 -0.000000034 3 9 0.000000106 0.000000360 0.000000286 4 8 0.000000324 -0.000000730 0.000000491 5 7 0.000000342 -0.000001252 0.000001044 6 7 -0.000001458 0.000000964 -0.000000156 7 7 -0.000000400 0.000000869 0.000000281 8 7 0.000001002 -0.000001352 0.000001596 9 7 -0.000000870 0.000000279 -0.000000774 10 6 -0.000000243 -0.000000565 -0.000000511 11 6 0.000000930 -0.000000006 -0.000000485 12 6 -0.000001325 0.000000375 0.000000011 13 6 0.000000707 0.000000272 -0.000000065 14 6 -0.000000191 0.000000962 -0.000000598 15 6 0.000000065 -0.000000449 -0.000000547 16 6 -0.000001843 -0.000000281 0.000001058 17 6 0.000000828 0.000000318 -0.000001204 18 6 -0.000000460 -0.000000191 -0.000000167 19 6 -0.000000537 0.000000635 0.000000418 20 6 -0.000000518 0.000000501 -0.000000236 21 6 -0.000000445 -0.000000737 -0.000000495 22 6 0.000000457 -0.000000364 -0.000000127 23 6 0.000000218 -0.000000196 0.000000211 24 6 -0.000000142 -0.000000376 0.000000430 25 6 0.000000724 0.000000375 -0.000000184 26 6 0.000000575 -0.000000624 0.000000045 27 6 0.000000185 0.000000094 -0.000000606 28 6 -0.000000246 0.000000436 0.000000501 29 6 0.000000489 -0.000000018 0.000000491 30 6 0.000000332 -0.000000259 -0.000000063 31 6 0.000000149 0.000000576 -0.000000873 32 1 -0.000000527 0.000000706 0.000000492 33 1 -0.000000136 0.000000273 0.000000911 34 1 0.000000285 -0.000000184 0.000000083 35 1 0.000000086 -0.000000035 -0.000000044 36 1 0.000000105 -0.000000250 -0.000000415 37 1 0.000000051 -0.000000054 -0.000000165 38 1 -0.000000286 -0.000000097 -0.000000371 39 1 -0.000000291 0.000000243 0.000000141 40 1 0.000000036 -0.000000155 0.000000447 41 1 0.000000317 0.000000556 0.000000022 42 1 0.000000287 0.000000122 0.000000195 43 1 0.000000096 -0.000000043 -0.000000036 44 1 -0.000000246 0.000000422 0.000000035 45 1 0.000000023 0.000000044 0.000000127 46 1 0.000000662 -0.000000074 0.000000097 47 1 0.000000116 -0.000000290 -0.000000313 48 1 0.000000583 0.000000042 -0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001843 RMS 0.000000538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001534 RMS 0.000000347 Search for a local minimum. Step number 213 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 114 115 116 117 118 119 120 121 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 DE= 3.91D-11 DEPred=-2.20D-11 R=-1.78D+00 Trust test=-1.78D+00 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00210 0.00272 0.00319 0.00384 0.00514 Eigenvalues --- 0.00757 0.00792 0.00979 0.01380 0.01509 Eigenvalues --- 0.01611 0.01662 0.01798 0.01846 0.01919 Eigenvalues --- 0.01988 0.02036 0.02112 0.02132 0.02165 Eigenvalues --- 0.02191 0.02209 0.02243 0.02314 0.02327 Eigenvalues --- 0.02421 0.02556 0.02639 0.02687 0.02850 Eigenvalues --- 0.03234 0.03668 0.03899 0.04378 0.04726 Eigenvalues --- 0.04802 0.05000 0.05067 0.05340 0.05513 Eigenvalues --- 0.05645 0.05817 0.06463 0.06562 0.07348 Eigenvalues --- 0.07527 0.08053 0.08800 0.09297 0.11625 Eigenvalues --- 0.11843 0.12719 0.13451 0.14308 0.14407 Eigenvalues --- 0.14687 0.15030 0.15270 0.15342 0.15521 Eigenvalues --- 0.15643 0.15856 0.15953 0.16244 0.17141 Eigenvalues --- 0.17820 0.18344 0.19228 0.19826 0.19921 Eigenvalues --- 0.20599 0.21333 0.21550 0.21907 0.22201 Eigenvalues --- 0.22346 0.22461 0.22633 0.22981 0.23178 Eigenvalues --- 0.23732 0.24410 0.25516 0.25779 0.26756 Eigenvalues --- 0.27771 0.28383 0.29054 0.29948 0.30931 Eigenvalues --- 0.31369 0.32151 0.32562 0.33538 0.33976 Eigenvalues --- 0.34290 0.34522 0.34769 0.35272 0.35343 Eigenvalues --- 0.35443 0.35540 0.35627 0.35683 0.35971 Eigenvalues --- 0.36003 0.36156 0.36541 0.36940 0.37270 Eigenvalues --- 0.37962 0.38261 0.39290 0.39919 0.40390 Eigenvalues --- 0.41153 0.41966 0.42344 0.43114 0.44005 Eigenvalues --- 0.44792 0.45558 0.46764 0.47587 0.48063 Eigenvalues --- 0.48463 0.49018 0.50157 0.50560 0.51587 Eigenvalues --- 0.52285 0.52912 0.53754 0.56140 0.58555 Eigenvalues --- 0.62171 0.62902 1.27740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.04350960D-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= 2.10411767D-03 Quartic linear search produced a step of -0.54542. Iteration 1 RMS(Cart)= 0.00001768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 -0.00000 -0.00000 -0.00000 3.28312 R2 3.25236 -0.00000 -0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R4 2.53436 -0.00000 0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 0.00000 0.00000 -0.00000 0.00000 2.65095 R6 1.84004 0.00000 0.00000 -0.00000 0.00000 1.84004 R7 2.55415 -0.00000 -0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 0.00000 0.00000 0.00000 0.00000 2.72666 R10 2.48936 0.00000 0.00000 -0.00000 0.00000 2.48936 R11 2.56827 -0.00000 0.00000 -0.00000 -0.00000 2.56827 R12 2.48546 -0.00000 -0.00000 -0.00000 -0.00000 2.48546 R13 2.45420 0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 -0.00000 -0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 -0.00000 -0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R18 2.93058 0.00000 0.00000 0.00000 0.00000 2.93059 R19 2.06057 0.00000 0.00000 0.00000 0.00000 2.06057 R20 2.05880 0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95057 0.00000 0.00000 -0.00000 0.00000 2.95057 R22 2.87829 0.00000 0.00000 0.00000 0.00000 2.87829 R23 2.89797 0.00000 0.00000 0.00000 0.00000 2.89797 R24 2.84359 0.00000 0.00000 0.00000 0.00000 2.84359 R25 2.06386 0.00000 0.00000 -0.00000 -0.00000 2.06386 R26 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 0.00000 0.00000 -0.00000 0.00000 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 -0.00000 -0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 -0.00000 -0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 -0.00000 -0.00000 -0.00000 -0.00000 2.78286 R32 2.71121 -0.00000 -0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 -0.00000 -0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R35 2.61441 -0.00000 -0.00000 0.00000 -0.00000 2.61441 R36 2.04903 -0.00000 -0.00000 -0.00000 -0.00000 2.04903 R37 2.64087 -0.00000 -0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 -0.00000 -0.00000 -0.00000 2.63929 R40 2.61617 -0.00000 -0.00000 -0.00000 -0.00000 2.61617 R41 2.04824 -0.00000 -0.00000 -0.00000 -0.00000 2.04824 R42 2.04645 -0.00000 -0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 -0.00000 0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 0.00000 0.00000 0.00000 0.00000 2.63054 R45 2.61577 -0.00000 -0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 -0.00000 -0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 -0.00000 -0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 -0.00000 -0.00000 2.61111 R51 2.04715 0.00000 -0.00000 0.00000 -0.00000 2.04715 A1 1.55984 -0.00000 -0.00000 -0.00000 -0.00000 1.55983 A2 1.87129 0.00000 0.00000 -0.00000 0.00000 1.87129 A3 1.91139 -0.00000 -0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 0.00000 0.00000 0.00000 0.00000 2.10248 A5 2.26616 0.00000 -0.00000 -0.00000 -0.00000 2.26616 A6 1.78736 0.00000 0.00000 0.00000 0.00000 1.78736 A7 1.78767 -0.00000 -0.00000 -0.00000 -0.00000 1.78767 A8 1.96260 -0.00000 -0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 0.00000 -0.00000 0.00000 0.00000 2.00995 A10 2.12365 -0.00000 0.00000 0.00000 0.00000 2.12365 A11 2.14957 -0.00000 -0.00000 -0.00000 -0.00000 2.14956 A12 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A13 2.14303 -0.00000 -0.00000 -0.00000 -0.00000 2.14303 A14 2.21180 -0.00000 0.00000 0.00000 0.00000 2.21180 A15 1.95292 -0.00000 -0.00000 -0.00000 -0.00000 1.95291 A16 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A17 1.85399 -0.00000 -0.00000 -0.00000 -0.00000 1.85398 A18 1.92479 0.00000 0.00000 -0.00000 0.00000 1.92479 A19 1.91805 0.00000 0.00000 0.00000 0.00000 1.91806 A20 1.90135 -0.00000 0.00000 0.00000 0.00000 1.90135 A21 1.91807 0.00000 0.00000 0.00000 0.00001 1.91807 A22 1.92542 -0.00000 -0.00000 -0.00000 -0.00000 1.92542 A23 1.86601 0.00000 0.00000 -0.00000 -0.00000 1.86601 A24 1.91940 0.00000 -0.00000 -0.00000 -0.00000 1.91940 A25 1.90637 -0.00000 -0.00000 -0.00000 -0.00000 1.90637 A26 1.92782 -0.00000 -0.00000 -0.00000 -0.00000 1.92782 A27 1.93838 -0.00000 -0.00000 -0.00000 -0.00000 1.93838 A28 1.92829 0.00000 -0.00000 0.00000 0.00000 1.92829 A29 1.88523 -0.00000 -0.00000 -0.00000 -0.00000 1.88523 A30 1.91051 -0.00000 -0.00000 -0.00000 -0.00000 1.91050 A31 1.90815 0.00000 0.00000 0.00000 0.00000 1.90815 A32 1.89248 0.00000 0.00000 -0.00000 0.00000 1.89248 A33 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A34 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A35 1.93000 0.00000 0.00000 -0.00000 0.00000 1.93000 A36 1.90149 0.00000 -0.00000 0.00000 0.00000 1.90149 A37 1.89358 0.00000 -0.00000 -0.00000 -0.00000 1.89358 A38 1.89262 0.00000 0.00000 0.00000 0.00000 1.89263 A39 1.98376 0.00000 0.00000 -0.00000 0.00000 1.98376 A40 2.13780 0.00000 0.00000 -0.00000 -0.00000 2.13780 A41 2.16149 -0.00000 -0.00000 0.00000 -0.00000 2.16149 A42 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A43 2.11514 -0.00000 0.00000 -0.00000 0.00000 2.11514 A44 2.23918 -0.00000 -0.00000 -0.00000 -0.00000 2.23918 A45 1.98988 0.00000 0.00000 -0.00000 0.00000 1.98988 A46 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A47 2.21023 0.00000 -0.00000 0.00000 0.00000 2.21023 A48 2.11537 -0.00000 -0.00000 -0.00000 -0.00000 2.11537 A49 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A50 2.07588 -0.00000 0.00000 -0.00000 -0.00000 2.07588 A51 2.10804 -0.00000 -0.00000 0.00000 0.00000 2.10804 A52 2.09622 0.00000 -0.00000 0.00000 0.00000 2.09622 A53 2.07874 -0.00000 0.00000 -0.00000 -0.00000 2.07874 A54 2.09142 0.00000 -0.00000 0.00000 0.00000 2.09142 A55 2.10213 -0.00000 -0.00000 -0.00000 -0.00000 2.10213 A56 2.08959 0.00000 0.00000 0.00000 0.00000 2.08960 A57 2.09402 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-0.00000 -0.00000 2.06441 A76 2.09257 -0.00000 -0.00000 -0.00000 -0.00000 2.09257 A77 2.12621 -0.00000 0.00000 0.00000 0.00000 2.12621 A78 2.07805 -0.00000 0.00000 -0.00000 -0.00000 2.07805 A79 2.12719 0.00000 0.00000 0.00000 0.00000 2.12719 A80 2.07795 -0.00000 -0.00000 -0.00000 -0.00000 2.07795 A81 2.07980 0.00000 0.00000 0.00000 0.00000 2.07980 A82 2.05327 -0.00000 -0.00000 -0.00000 -0.00000 2.05327 A83 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A84 3.13950 0.00000 0.00000 0.00000 0.00001 3.13950 A85 3.14453 0.00000 0.00000 0.00000 0.00001 3.14453 D1 -0.00088 0.00000 0.00000 0.00000 0.00001 -0.00088 D2 3.12332 0.00000 0.00001 -0.00000 0.00001 3.12332 D3 0.00786 -0.00000 -0.00000 -0.00000 -0.00001 0.00786 D4 -3.11158 -0.00000 0.00000 -0.00000 -0.00000 -3.11158 D5 1.15825 0.00000 0.00002 -0.00002 -0.00000 1.15825 D6 -0.96103 -0.00000 0.00002 -0.00002 -0.00000 -0.96103 D7 -3.05790 0.00000 0.00002 -0.00002 -0.00000 -3.05790 D8 0.00897 -0.00000 -0.00000 -0.00000 -0.00000 0.00897 D9 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3.13816 D117 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14016 0.00000 -0.00000 0.00000 0.00000 -3.14016 D120 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D121 3.13450 0.00000 0.00000 -0.00000 -0.00000 3.13450 D122 0.00166 -0.00000 -0.00000 -0.00000 -0.00000 0.00165 D123 -0.00727 0.00000 0.00000 -0.00000 -0.00000 -0.00727 D124 -3.14011 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.009273D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003765 7.876412 6.631052 2 9 0 -2.036998 10.798986 2.859982 3 9 0 2.342037 9.516960 -0.057547 4 8 0 1.068416 8.393974 4.422423 5 7 0 1.132593 11.116100 5.112521 6 7 0 2.111736 10.809711 5.992414 7 7 0 2.806471 12.409928 4.556648 8 7 0 -0.505596 7.375517 6.475069 9 7 0 3.789902 4.382724 12.017877 10 6 0 3.088187 11.611621 5.619854 11 6 0 1.571760 12.064823 4.262927 12 6 0 -0.112475 10.386949 5.120444 13 6 0 -0.073887 9.166357 4.164595 14 6 0 -1.363324 8.305008 4.347139 15 6 0 -1.347291 7.085113 3.417972 16 6 0 -1.492543 7.846447 5.774492 17 6 0 -2.215707 7.206376 8.006593 18 6 0 -0.890211 7.013091 7.750665 19 6 0 3.003251 4.831917 11.298748 20 6 0 0.112389 6.461250 8.677426 21 6 0 -0.129359 6.399465 10.053037 22 6 0 0.812276 5.864718 10.914082 23 6 0 2.024245 5.386570 10.408641 24 6 0 2.280181 5.453616 9.037276 25 6 0 1.330344 5.987027 8.182941 26 6 0 0.038764 9.658082 2.727438 27 6 0 1.154984 9.346299 1.957275 28 6 0 1.257109 9.832062 0.665131 29 6 0 0.283173 10.631338 0.093049 30 6 0 -0.835644 10.950747 0.852010 31 6 0 -0.934575 10.461747 2.140533 32 1 0 4.037433 11.627479 6.135717 33 1 0 0.962426 12.462189 3.463847 34 1 0 0.964551 8.014179 5.312971 35 1 0 -2.224914 8.931492 4.106385 36 1 0 -2.763587 6.975275 8.907118 37 1 0 -1.054963 6.790363 10.460668 38 1 0 0.620331 5.822189 11.979970 39 1 0 3.222315 5.085693 8.647648 40 1 0 1.524173 6.036216 7.118633 41 1 0 1.941950 8.734577 2.376174 42 1 0 0.407207 10.991270 -0.920813 43 1 0 -1.632893 11.572159 0.462411 44 1 0 -0.927970 11.056607 4.845644 45 1 0 -0.261601 10.050333 6.145823 46 1 0 -0.449672 6.493847 3.603928 47 1 0 -2.225901 6.459166 3.588507 48 1 0 -1.344687 7.399039 2.372623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867961 0.000000 3 F 8.718162 5.415858 0.000000 4 O 4.661392 4.227162 4.790964 0.000000 5 N 5.469093 3.901384 5.545233 2.808973 0.000000 6 N 5.931312 5.198484 6.190822 3.064177 1.351594 7 N 7.656028 5.378941 5.465872 4.377983 2.187431 8 N 2.552661 5.209048 7.441093 2.779951 4.304900 9 N 9.347602 12.609053 13.201233 9.010412 10.004178 10 C 7.217077 5.877482 6.097313 3.983287 2.080211 11 C 6.639746 4.073540 5.074587 3.708629 1.347127 12 C 4.116344 2.997207 5.795956 2.419440 1.442886 13 C 4.041232 2.867280 4.877100 1.402822 2.481059 14 C 2.844468 2.980838 5.882158 2.434531 3.836359 15 C 3.700533 3.818363 5.621766 2.925351 5.026945 16 C 1.737350 4.184290 7.176859 2.947268 4.245018 17 C 1.721075 6.279044 9.546842 5.004211 5.905312 18 C 2.542827 6.290222 8.813908 4.101251 5.280741 19 C 8.193936 11.498817 12.302531 7.982211 9.014417 20 C 3.987575 7.568254 9.518847 4.770163 5.951218 21 C 4.706758 8.644936 10.865104 6.092335 6.946069 22 C 6.078934 9.865794 11.664291 6.971684 7.831840 23 C 6.763903 10.137563 11.256207 6.767045 7.853117 24 C 6.291259 9.239587 9.961445 5.604547 6.984582 25 C 4.976207 7.926401 9.021618 4.472527 5.981135 26 C 5.260184 2.372344 3.616784 2.351835 3.001816 27 C 6.426504 3.621316 2.344723 2.644120 3.617772 28 C 7.587610 4.074733 1.341128 4.027523 4.630716 29 C 7.819147 3.614861 2.345941 4.936180 5.113864 30 C 6.895622 2.344832 3.602874 4.786479 4.696089 31 C 5.579450 1.358924 4.057138 3.673511 3.678869 32 H 7.993393 6.950939 6.759081 4.712324 3.121944 33 H 6.840410 3.482448 4.793529 4.180966 2.135190 34 H 4.183760 4.773007 5.744414 0.973709 3.112930 35 H 2.844950 2.253079 6.207910 3.351839 4.130094 36 H 2.459718 7.191422 10.625102 6.067079 6.835614 37 H 4.432076 8.648923 11.384498 6.598539 7.218038 38 H 6.779737 10.723996 12.708951 7.995710 8.686182 39 H 7.114693 9.684997 9.807723 5.782433 7.295880 40 H 4.911851 7.314507 8.017608 3.610580 5.475677 41 H 6.580314 4.508645 2.587507 2.250823 3.716760 42 H 8.852555 4.506165 2.581160 5.977735 6.078066 43 H 7.320517 2.551361 4.504916 5.751489 5.429496 44 H 4.196457 2.288922 6.091366 3.354742 2.078626 45 H 3.532824 3.809103 6.748720 2.735431 2.036504 46 H 4.195039 4.648363 5.508108 2.566127 5.113183 47 H 3.445393 4.404596 6.596201 3.910424 5.940465 48 H 4.595066 3.503776 4.897270 3.318831 5.240277 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344775 6.324193 0.000000 9 N 8.968200 11.003321 7.624358 0.000000 10 C 1.317314 1.359068 5.620609 9.679053 0.000000 11 C 2.204088 1.315250 5.585568 11.138853 2.084753 12 C 2.426145 3.595909 3.325398 9.942527 3.463160 13 C 3.289146 4.355562 2.954957 9.974269 4.253917 14 C 4.588738 5.855037 2.475427 10.038938 5.689416 15 C 5.697829 6.848647 3.184121 10.375549 6.709026 16 C 4.671109 6.386707 1.298710 8.881523 5.931572 17 C 5.980611 8.012574 2.301881 7.754401 7.296164 18 C 5.149511 7.279633 1.380734 6.857943 6.443174 19 C 8.042761 10.144993 6.484581 1.156607 8.844289 20 C 5.487786 7.721765 2.463365 5.385442 6.688082 21 C 6.400113 8.657659 3.727746 4.825810 7.561236 22 C 7.096786 9.339890 4.870743 3.504415 8.138520 23 C 6.994368 9.175252 5.082223 2.591311 7.925637 24 C 6.163385 8.291157 4.244898 3.508568 7.088912 25 C 5.354182 7.522141 2.866253 4.830108 6.426157 26 C 4.035286 4.310321 4.421671 11.323105 4.634800 27 C 4.397647 4.343958 5.201151 11.523697 4.720535 28 C 5.483259 4.918314 6.549589 12.845044 5.573953 29 C 6.178832 5.427165 7.207822 13.912003 6.274921 30 C 5.927115 5.396161 6.671581 13.755406 6.210116 31 C 4.923219 4.860910 5.338262 12.523463 5.441553 32 H 2.097042 2.149641 6.231649 9.335285 1.080478 33 H 3.231911 2.144166 6.090712 12.101397 3.144947 34 H 3.097205 4.825692 1.979821 8.131779 4.188746 35 H 5.088354 6.133277 3.314781 10.929821 6.140254 36 H 6.853260 8.915581 3.342691 7.703659 8.157516 37 H 6.793264 9.019292 4.065613 5.629773 7.990226 38 H 7.934135 10.162836 5.829621 3.481332 8.947565 39 H 6.406874 8.399620 4.884743 3.489235 7.195364 40 H 4.939621 6.988008 2.515524 5.645366 5.981440 41 H 4.172793 4.360053 4.963715 10.738528 4.484718 42 H 7.122576 6.145863 8.282871 14.917279 7.095972 43 H 6.721942 6.096932 7.418535 14.650033 6.992093 44 H 3.258198 3.982593 4.047697 10.873820 4.127586 45 H 2.496582 4.184045 2.706026 9.111393 3.733008 46 H 5.558090 6.819836 3.003984 9.655328 6.540032 47 H 6.597053 7.853256 3.483014 10.561996 7.675525 48 H 6.056602 6.863751 4.187444 11.335479 6.923925 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334505 1.550799 0.000000 14 C 4.770537 2.548941 1.561375 0.000000 15 C 5.833722 3.914754 2.551584 1.533542 0.000000 16 C 5.428580 2.964206 2.519229 1.504764 2.480709 17 C 7.208637 4.782205 4.815586 3.914736 4.671648 18 C 6.614046 4.348086 4.261788 3.671087 4.357332 19 C 10.191510 8.873419 8.896757 8.913709 9.279588 20 C 7.281318 5.302244 5.264783 4.932399 5.493790 21 C 8.277407 6.342775 6.506345 6.140932 6.780676 22 C 9.124471 7.407562 7.565823 7.335734 7.895870 23 C 9.087002 7.585143 7.594541 7.532245 7.944921 24 C 8.185617 6.738260 6.562705 6.588092 6.884542 25 C 7.236325 5.551570 5.312919 5.228983 5.574985 26 C 3.240402 2.506112 1.523123 2.533790 3.003024 27 C 3.588887 3.563011 2.532739 3.624585 3.675320 28 C 4.245982 4.693982 3.802757 4.770298 4.680466 29 C 4.593824 5.048857 4.341791 5.120551 5.127302 30 C 4.321009 4.365818 3.838951 4.415236 4.667876 31 C 3.654603 3.092137 2.552577 3.115198 3.633709 32 H 3.127005 4.448757 5.181254 6.588323 7.550793 33 H 1.080609 2.864673 3.525266 4.844737 5.852337 34 H 4.228358 2.612869 1.929932 2.537009 3.130304 35 H 4.925139 2.758453 2.164594 1.092145 2.157139 36 H 8.140469 5.745156 5.875955 4.952004 5.669981 37 H 8.551701 6.507050 6.800617 6.305908 7.054921 38 H 9.971381 8.272070 8.529097 8.267974 8.875491 39 H 8.405853 7.187858 6.900329 7.063035 7.226929 40 H 6.670939 5.059669 4.591069 4.600678 4.800040 41 H 3.845441 3.805524 2.729191 3.872217 3.824288 42 H 5.420320 6.093608 5.424310 6.172690 6.096013 43 H 4.995642 5.041196 4.682366 5.083114 5.380566 44 H 2.757663 1.090408 2.183193 2.830078 4.241090 45 H 3.311295 1.089473 2.177593 2.737740 4.172820 46 H 5.962906 4.191630 2.756425 2.160423 1.090824 47 H 6.804444 4.716023 3.505984 2.174095 1.092175 48 H 5.817942 4.242224 2.819488 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363743 0.000000 19 C 7.734143 6.611646 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228846 0.000000 21 C 4.717836 3.031812 2.501270 3.717828 1.398058 22 C 5.971166 4.407064 3.771529 2.452553 2.418331 23 C 6.316180 5.201799 4.266669 1.434707 2.794143 24 C 5.532164 4.934316 3.760148 2.454302 2.417465 25 C 4.150513 3.753983 2.484057 3.720370 1.397432 26 C 3.861536 6.242034 5.752546 10.273627 6.754814 27 C 4.881609 7.248109 6.571914 10.538447 7.387215 28 C 6.132603 8.535323 7.922271 11.879574 8.767532 29 C 6.571726 8.977692 8.550299 12.907354 9.545173 30 C 5.856537 8.192250 7.943523 12.700848 9.071465 31 C 4.511849 6.830037 6.585498 11.448772 7.735056 32 H 6.708750 7.883405 6.941347 8.596864 6.968225 33 H 5.715858 7.639414 7.176472 11.125273 7.994701 34 H 2.505683 4.245254 3.222526 7.079026 3.802279 35 H 2.120441 4.264708 4.329257 9.791338 5.697323 36 H 3.491109 1.079132 2.201897 6.600780 2.930567 37 H 4.823592 2.746430 2.724127 4.583338 2.156613 38 H 6.860745 5.074131 4.646182 2.668897 3.401941 39 H 6.173061 5.871995 4.629505 2.672213 3.400688 40 H 3.766195 4.018015 2.680112 4.594711 2.145605 41 H 4.912543 7.164016 6.314254 9.796400 6.944140 42 H 7.637151 10.045083 9.628278 13.928200 10.617636 43 H 6.489902 8.735813 8.628750 13.577588 9.831270 44 H 3.389193 5.145304 4.979016 9.789986 6.073073 45 H 2.551513 3.920343 3.492207 8.027687 4.407993 46 H 2.761966 4.796878 4.202275 8.596217 5.104640 47 H 2.690890 4.480838 4.406184 9.457261 5.600419 48 H 3.434348 5.704157 5.410992 10.255261 6.538582 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019430 9.055886 9.010485 7.906677 6.701294 27 C 8.710611 9.615781 9.373402 8.157540 7.076326 28 C 10.091472 10.999031 10.737173 9.503172 8.444355 29 C 10.829602 11.836189 11.702579 10.525969 9.386828 30 C 10.289408 11.394236 11.422269 10.340473 9.114416 31 C 8.930747 10.057800 10.142665 9.109396 7.852623 32 H 7.748527 8.151307 7.826860 7.044399 6.582868 33 H 9.020313 9.952646 9.971058 9.050949 8.020782 34 H 5.125638 6.001317 5.830363 4.707208 3.532687 35 H 6.794496 8.060667 8.386909 7.530284 6.158574 36 H 2.929820 4.248298 5.263258 5.269913 4.273328 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146708 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398807 2.151046 1.083879 2.146604 40 H 3.387749 3.865442 3.390615 2.142933 1.082932 41 H 8.287177 9.077892 8.702669 7.432993 6.453033 42 H 11.907895 12.903889 12.742998 11.547172 10.429428 43 H 10.999886 12.156939 12.270438 11.237305 9.979031 44 H 7.031622 8.173745 8.474187 7.697761 6.475970 45 H 5.349079 6.434973 6.719181 5.995912 4.816077 46 H 6.457748 7.444909 7.324646 6.168909 4.938895 47 H 6.796264 7.952857 8.107307 7.141777 5.829118 48 H 7.839957 8.942212 8.943004 7.832109 6.550524 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384208 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611082 5.565220 6.393828 7.183356 7.219585 33 H 3.042773 3.466354 3.851911 3.895598 3.512721 34 H 3.200700 3.615454 4.999271 5.878893 5.635983 35 H 2.748393 4.026717 4.977724 5.028603 4.074116 36 H 7.296511 8.323297 9.605081 10.016854 9.187280 37 H 8.320030 9.150102 10.514283 11.136930 10.472975 38 H 10.033028 10.637652 12.021238 12.827333 12.339103 39 H 8.129614 8.196811 9.492662 10.610084 10.565882 40 H 5.882767 6.142684 7.491826 8.486109 8.306137 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140400 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166306 1.083303 44 H 2.716108 3.950510 4.873476 4.922893 3.996103 45 H 3.453902 4.477311 5.691406 6.104950 5.400438 46 H 3.319517 3.663724 4.763750 5.475597 5.252236 47 H 4.012880 4.735698 5.661617 5.993387 5.440177 48 H 2.672659 3.195730 3.950250 4.277165 3.896924 31 32 33 34 35 31 C 0.000000 32 H 6.483926 0.000000 33 H 3.058029 4.158281 0.000000 34 H 4.434144 4.814088 4.817059 0.000000 35 H 2.805572 7.113615 4.799772 3.531288 0.000000 36 H 7.828630 8.693534 8.580128 5.281688 5.211909 37 H 9.094955 8.248356 9.230112 5.663475 6.806624 38 H 10.988984 8.918142 10.804211 7.026534 8.930651 39 H 9.408732 7.054727 9.294707 4.979317 8.067561 40 H 7.100158 6.208447 7.413916 2.736043 5.613547 41 H 3.363486 5.185952 4.004696 3.177902 4.516100 42 H 3.384171 7.961025 4.658017 6.930640 6.036843 43 H 2.129966 8.021350 4.066504 6.552394 4.538960 44 H 2.769752 5.161920 2.731048 3.613364 2.597052 45 H 4.082218 4.579212 3.808975 2.518534 3.043963 46 H 4.256864 7.273118 6.134718 2.689287 3.057133 47 H 4.448012 8.510528 6.798327 3.945988 2.525984 48 H 3.098748 7.810749 5.670012 3.789014 2.475710 36 37 38 39 40 36 H 0.000000 37 H 2.316701 0.000000 38 H 4.714120 2.460132 0.000000 39 H 6.282425 4.948540 4.291517 0.000000 40 H 4.739767 4.288342 4.949276 2.474888 0.000000 41 H 8.239566 8.838580 10.122331 7.367841 5.472349 42 H 11.080180 12.219807 13.899462 11.591209 9.509620 43 H 9.681058 11.097960 13.068793 11.517178 9.215151 44 H 6.043371 7.053047 8.983039 8.205603 6.031900 45 H 4.831218 5.465777 7.258945 6.560827 4.499831 46 H 5.806014 6.889788 8.470780 6.395740 4.056925 47 H 5.370577 6.979067 8.883886 7.560714 5.167565 48 H 6.700185 8.116089 9.932214 8.098458 5.710714 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441457 5.919374 4.469389 0.000000 45 H 4.560384 7.160308 6.041321 1.774007 0.000000 46 H 3.499730 6.436952 6.087561 4.752832 4.375522 47 H 4.900839 6.914275 6.022195 4.939785 4.826470 48 H 3.547627 5.178801 4.598577 4.434782 4.737032 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338050 0.0735405 0.0655826 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1354924734 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0943858892 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000700 -0.000232 0.000401 Rot= 1.000000 0.000012 -0.000007 0.000018 Ang= 0.00 deg. B after Tr= 0.000003 0.000003 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000098 -0.000000317 2 9 0.000000026 -0.000000191 -0.000000183 3 9 0.000000271 0.000000344 0.000000214 4 8 0.000000340 0.000000319 0.000000314 5 7 -0.000000240 -0.000000062 -0.000000039 6 7 -0.000000427 0.000000084 0.000000150 7 7 -0.000000178 0.000000212 0.000000255 8 7 0.000000042 -0.000000177 0.000000023 9 7 -0.000000252 0.000000174 0.000000067 10 6 -0.000000198 0.000000281 0.000000220 11 6 -0.000000216 0.000000116 0.000000408 12 6 -0.000000104 -0.000000039 0.000000025 13 6 -0.000000000 0.000000126 -0.000000177 14 6 0.000000084 0.000000001 -0.000000186 15 6 0.000000346 -0.000000040 -0.000000265 16 6 0.000000056 -0.000000402 -0.000000127 17 6 -0.000000178 -0.000000235 -0.000000143 18 6 0.000000220 -0.000000307 -0.000000231 19 6 -0.000000027 0.000000041 0.000000191 20 6 -0.000000079 -0.000000162 -0.000000083 21 6 -0.000000189 -0.000000163 -0.000000132 22 6 -0.000000230 -0.000000134 -0.000000093 23 6 -0.000000182 0.000000019 0.000000117 24 6 -0.000000008 0.000000071 0.000000056 25 6 -0.000000072 0.000000070 0.000000022 26 6 0.000000108 0.000000005 -0.000000193 27 6 0.000000189 0.000000241 -0.000000058 28 6 0.000000245 0.000000154 0.000000244 29 6 0.000000366 0.000000061 0.000000026 30 6 0.000000141 0.000000064 -0.000000053 31 6 0.000000111 0.000000103 0.000000123 32 1 -0.000000387 0.000000329 0.000000389 33 1 -0.000000213 0.000000169 0.000000201 34 1 -0.000000002 -0.000000200 0.000000095 35 1 -0.000000019 -0.000000268 -0.000000120 36 1 -0.000000123 -0.000000331 -0.000000229 37 1 -0.000000239 -0.000000218 -0.000000181 38 1 -0.000000273 -0.000000158 -0.000000080 39 1 0.000000039 0.000000117 0.000000113 40 1 0.000000104 0.000000054 -0.000000005 41 1 0.000000170 0.000000276 0.000000116 42 1 0.000000264 0.000000194 0.000000065 43 1 0.000000115 0.000000015 -0.000000095 44 1 -0.000000063 -0.000000059 0.000000093 45 1 -0.000000211 -0.000000091 -0.000000028 46 1 0.000000301 -0.000000094 0.000000007 47 1 0.000000238 -0.000000145 -0.000000337 48 1 0.000000469 -0.000000067 -0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000469 RMS 0.000000191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000074 Search for a local minimum. Step number 214 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 115 116 117 118 119 120 121 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 DE= -3.87D-11 DEPred=-8.01D-11 R= 4.83D-01 Trust test= 4.83D-01 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00073 0.00242 0.00351 0.00380 0.00665 Eigenvalues --- 0.00759 0.00807 0.00963 0.01429 0.01475 Eigenvalues --- 0.01673 0.01695 0.01794 0.01861 0.01945 Eigenvalues --- 0.01986 0.02027 0.02090 0.02130 0.02133 Eigenvalues --- 0.02199 0.02208 0.02263 0.02289 0.02361 Eigenvalues --- 0.02383 0.02493 0.02677 0.02822 0.02985 Eigenvalues --- 0.03250 0.03542 0.04022 0.04379 0.04737 Eigenvalues --- 0.04790 0.05093 0.05114 0.05332 0.05499 Eigenvalues --- 0.05539 0.05836 0.06536 0.06617 0.07314 Eigenvalues --- 0.07609 0.08094 0.08876 0.09276 0.11624 Eigenvalues --- 0.11893 0.12744 0.13349 0.14335 0.14463 Eigenvalues --- 0.14682 0.15089 0.15245 0.15333 0.15540 Eigenvalues --- 0.15641 0.15892 0.15971 0.16277 0.17472 Eigenvalues --- 0.17660 0.18429 0.19468 0.19813 0.20002 Eigenvalues --- 0.20717 0.21457 0.21798 0.21917 0.22274 Eigenvalues --- 0.22330 0.22463 0.22561 0.22986 0.23338 Eigenvalues --- 0.23748 0.24447 0.25576 0.25816 0.26846 Eigenvalues --- 0.27639 0.28438 0.28616 0.29722 0.30919 Eigenvalues --- 0.31468 0.32059 0.32625 0.33467 0.33907 Eigenvalues --- 0.34304 0.34390 0.34647 0.35074 0.35320 Eigenvalues --- 0.35389 0.35528 0.35621 0.35691 0.35923 Eigenvalues --- 0.36038 0.36267 0.36586 0.36842 0.37574 Eigenvalues --- 0.37871 0.38369 0.39161 0.39928 0.40365 Eigenvalues --- 0.41447 0.41961 0.42565 0.42971 0.44347 Eigenvalues --- 0.45204 0.45386 0.46460 0.47267 0.48098 Eigenvalues --- 0.48677 0.49113 0.50073 0.50898 0.51559 Eigenvalues --- 0.52444 0.53215 0.54483 0.56107 0.60143 Eigenvalues --- 0.62616 0.64966 1.27514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.05336766D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.25139952D-04 Quartic linear search produced a step of -0.33991. Iteration 1 RMS(Cart)= 0.00003941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 -0.00000 -0.00000 0.00000 0.00000 2.56799 R4 2.53436 -0.00000 0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 0.00000 -0.00000 0.00000 0.00000 2.65095 R6 1.84004 0.00000 -0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 -0.00000 0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 -0.00000 -0.00000 0.00000 0.00000 2.54570 R9 2.72666 -0.00000 -0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 0.00000 -0.00000 0.00000 0.00000 2.48936 R11 2.56827 -0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 0.00000 0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 0.00000 -0.00000 0.00000 -0.00000 2.45421 R14 2.60921 -0.00000 0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 -0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 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2.64076 R35 2.61441 -0.00000 0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 0.00000 0.00000 -0.00000 0.00000 2.04903 R37 2.64086 -0.00000 0.00000 -0.00000 0.00000 2.64086 R38 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63929 0.00000 0.00000 0.00000 0.00000 2.63929 R40 2.61617 0.00000 0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 0.00000 0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 -0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63054 0.00000 -0.00000 0.00000 -0.00000 2.63054 R45 2.61577 -0.00000 0.00000 0.00000 0.00000 2.61577 R46 2.04317 -0.00000 0.00000 0.00000 0.00000 2.04317 R47 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 0.00000 0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 0.00000 0.00000 -0.00000 0.00000 2.61111 R51 2.04715 0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 -0.00000 0.00000 -0.00000 -0.00000 1.55983 A2 1.87129 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.379199D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003746 7.876470 6.631064 2 9 0 -2.036990 10.798987 2.859993 3 9 0 2.342025 9.516950 -0.057563 4 8 0 1.068437 8.393981 4.422426 5 7 0 1.132585 11.116120 5.112510 6 7 0 2.111761 10.809731 5.992367 7 7 0 2.806418 12.410000 4.556619 8 7 0 -0.505592 7.375504 6.475069 9 7 0 3.789869 4.382663 12.017883 10 6 0 3.088183 11.611672 5.619796 11 6 0 1.571706 12.064875 4.262928 12 6 0 -0.112468 10.386944 5.120452 13 6 0 -0.073872 9.166357 4.164598 14 6 0 -1.363303 8.304997 4.347136 15 6 0 -1.347246 7.085090 3.417985 16 6 0 -1.492532 7.846451 5.774494 17 6 0 -2.215695 7.206428 8.006608 18 6 0 -0.890207 7.013103 7.750672 19 6 0 3.003227 4.831869 11.298752 20 6 0 0.112385 6.461243 8.677431 21 6 0 -0.129364 6.399460 10.053042 22 6 0 0.812264 5.864703 10.914088 23 6 0 2.024225 5.386534 10.408646 24 6 0 2.280159 5.453573 9.037280 25 6 0 1.330331 5.987000 8.182947 26 6 0 0.038775 9.658088 2.727442 27 6 0 1.154988 9.346299 1.957270 28 6 0 1.257104 9.832059 0.665123 29 6 0 0.283165 10.631333 0.093047 30 6 0 -0.835646 10.950747 0.852015 31 6 0 -0.934567 10.461753 2.140541 32 1 0 4.037442 11.627540 6.135634 33 1 0 0.962338 12.462247 3.463877 34 1 0 0.964566 8.014170 5.312967 35 1 0 -2.224897 8.931469 4.106366 36 1 0 -2.763575 6.975356 8.907141 37 1 0 -1.054962 6.790370 10.460675 38 1 0 0.620320 5.822179 11.979976 39 1 0 3.222286 5.085630 8.647651 40 1 0 1.524159 6.036182 7.118638 41 1 0 1.941956 8.734576 2.376164 42 1 0 0.407190 10.991260 -0.920819 43 1 0 -1.632898 11.572158 0.462421 44 1 0 -0.927977 11.056590 4.845669 45 1 0 -0.261573 10.050323 6.145832 46 1 0 -0.449652 6.493804 3.603997 47 1 0 -2.225882 6.459167 3.588480 48 1 0 -1.344576 7.399004 2.372633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867926 0.000000 3 F 8.718152 5.415858 0.000000 4 O 4.661393 4.227165 4.790969 0.000000 5 N 5.469056 3.901361 5.545245 2.808980 0.000000 6 N 5.931304 5.198462 6.190796 3.064161 1.351593 7 N 7.655993 5.378894 5.465901 4.378012 2.187432 8 N 2.552660 5.209049 7.441102 2.779966 4.304927 9 N 9.347604 12.609061 13.201271 9.010429 10.004237 10 C 7.217063 5.877445 6.097296 3.983290 2.080209 11 C 6.639697 4.073497 5.074638 3.708663 1.347128 12 C 4.116300 2.997205 5.795970 2.419438 1.442885 13 C 4.041217 2.867282 4.877101 1.402822 2.481058 14 C 2.844472 2.980844 5.882147 2.434532 3.836361 15 C 3.700561 3.818393 5.621752 2.925342 5.026945 16 C 1.737350 4.184282 7.176857 2.947277 4.245020 17 C 1.721076 6.279018 9.546842 5.004216 5.905292 18 C 2.542827 6.290212 8.813916 4.101260 5.280752 19 C 8.193939 11.498823 12.302564 7.982225 9.014472 20 C 3.987575 7.568250 9.518864 4.770176 5.951247 21 C 4.706757 8.644930 10.865120 6.092346 6.946096 22 C 6.078933 9.865792 11.664313 6.971696 7.831876 23 C 6.763904 10.137568 11.256237 6.767060 7.853167 24 C 6.291261 9.239594 9.961478 5.604565 6.984639 25 C 4.976209 7.926405 9.021644 4.472545 5.981183 26 C 5.260168 2.372345 3.616784 2.351838 3.001805 27 C 6.426494 3.621317 2.344723 2.644125 3.617777 28 C 7.587597 4.074734 1.341127 4.027528 4.630720 29 C 7.819126 3.614860 2.345941 4.936185 5.113859 30 C 6.895597 2.344832 3.602873 4.786483 4.696073 31 C 5.579426 1.358924 4.057138 3.673514 3.678847 32 H 7.993392 6.950903 6.759047 4.712322 3.121943 33 H 6.840340 3.482395 4.793626 4.181012 2.135190 34 H 4.183759 4.773009 5.744417 0.973709 3.112957 35 H 2.844949 2.253082 6.207887 3.351840 4.130098 36 H 2.459718 7.191389 10.625101 6.067082 6.835584 37 H 4.432075 8.648916 11.384511 6.598549 7.218056 38 H 6.779737 10.723992 12.708971 7.995720 8.686214 39 H 7.114695 9.685009 9.807763 5.782454 7.295949 40 H 4.911855 7.314516 8.017638 3.610604 5.475733 41 H 6.580311 4.508646 2.587507 2.250828 3.716776 42 H 8.852533 4.506165 2.581160 5.977739 6.078063 43 H 7.320485 2.551360 4.504916 5.751492 5.429475 44 H 4.196382 2.288924 6.091394 3.354741 2.078621 45 H 3.532789 3.809113 6.748728 2.735421 2.036506 46 H 4.195032 4.648417 5.508166 2.566144 5.113207 47 H 3.445452 4.404589 6.596168 3.910436 5.940469 48 H 4.595112 3.503832 4.897201 3.318775 5.240249 6 7 8 9 10 6 N 0.000000 7 N 2.259376 0.000000 8 N 4.344819 6.324240 0.000000 9 N 8.968283 11.003444 7.624360 0.000000 10 C 1.317315 1.359068 5.620661 9.679176 0.000000 11 C 2.204088 1.315249 5.585601 11.138939 2.084751 12 C 2.426145 3.595909 3.325403 9.942544 3.463159 13 C 3.289134 4.355567 2.954965 9.974282 4.253911 14 C 4.588741 5.855041 2.475424 10.038936 5.689419 15 C 5.697817 6.848655 3.184099 10.375515 6.709020 16 C 4.671126 6.386718 1.298710 8.881525 5.931590 17 C 5.980622 8.012566 2.301880 7.754403 7.296175 18 C 5.149547 7.279665 1.380734 6.857945 6.443218 19 C 8.042840 10.145106 6.484582 1.156607 8.844405 20 C 5.487843 7.721827 2.463365 5.385443 6.688155 21 C 6.400173 8.657718 3.727747 4.825811 7.561311 22 C 7.096854 9.339966 4.870744 3.504416 8.138610 23 C 6.994445 9.175354 5.082224 2.591312 7.925745 24 C 6.163464 8.291270 4.244897 3.508570 7.089026 25 C 5.354251 7.522234 2.866252 4.830110 6.426252 26 C 4.035255 4.310308 4.421678 11.323123 4.634770 27 C 4.397619 4.343973 5.201161 11.523724 4.720514 28 C 5.483229 4.918322 6.549598 12.845075 5.573927 29 C 6.178799 5.427148 7.207827 13.912030 6.274883 30 C 5.927082 5.396123 6.671584 13.755425 6.210072 31 C 4.923186 4.860871 5.338267 12.523478 5.441511 32 H 2.097042 2.149640 6.231708 9.335437 1.080479 33 H 3.231910 2.144166 6.090735 12.101472 3.144946 34 H 3.097225 4.825744 1.979834 8.131795 4.188784 35 H 5.088366 6.133273 3.314784 10.929828 6.140258 36 H 6.853265 8.915561 3.342690 7.703661 8.157520 37 H 6.793318 9.019333 4.065617 5.629772 7.990288 38 H 7.934201 10.162905 5.829622 3.481333 8.947651 39 H 6.406960 8.399755 4.884742 3.489237 7.195492 40 H 4.939690 6.988110 2.515523 5.645366 5.981537 41 H 4.172771 4.360094 4.963728 10.738560 4.484715 42 H 7.122545 6.145847 8.282875 14.917307 7.095934 43 H 6.721909 6.096881 7.418535 14.650049 6.992044 44 H 3.258199 3.982584 4.047684 10.873823 4.127582 45 H 2.496591 4.184047 2.706030 9.111395 3.733013 46 H 5.558090 6.819887 3.003927 9.655254 6.540053 47 H 6.597061 7.853263 3.483025 10.562005 7.675534 48 H 6.056550 6.863719 4.187414 11.335417 6.923872 11 12 13 14 15 11 C 0.000000 12 C 2.527299 0.000000 13 C 3.334516 1.550800 0.000000 14 C 4.770540 2.548943 1.561376 0.000000 15 C 5.833735 3.914756 2.551585 1.533542 0.000000 16 C 5.428580 2.964195 2.519229 1.504764 2.480708 17 C 7.208610 4.782170 4.815577 3.914737 4.671658 18 C 6.614059 4.348073 4.261788 3.671085 4.357321 19 C 10.191588 8.873433 8.896769 8.913707 9.279554 20 C 7.281356 5.302244 5.264789 4.932397 5.493768 21 C 8.277438 6.342772 6.506349 6.140932 6.780657 22 C 9.124517 7.407564 7.565829 7.335733 7.895846 23 C 9.087072 7.585154 7.594552 7.532243 7.944889 24 C 8.185699 6.738276 6.562718 6.588087 6.884504 25 C 7.236392 5.551581 5.312930 5.228978 5.574951 26 C 3.240404 2.506114 1.523124 2.533789 3.003035 27 C 3.588923 3.563020 2.532740 3.624577 3.675314 28 C 4.246015 4.693994 3.802759 4.770290 4.680462 29 C 4.593832 5.048867 4.341792 5.120544 5.127308 30 C 4.320990 4.365824 3.838952 4.415233 4.667894 31 C 3.654576 3.092137 2.552577 3.115200 3.633733 32 H 3.127003 4.448756 5.181246 6.588328 7.550784 33 H 1.080609 2.864669 3.525284 4.844737 5.852359 34 H 4.228405 2.612876 1.929932 2.537002 3.130275 35 H 4.925133 2.758466 2.164595 1.092145 2.157140 36 H 8.140429 5.745112 5.875943 4.952005 5.669997 37 H 8.551716 6.507044 6.800620 6.305912 7.054911 38 H 9.971420 8.272069 8.529101 8.267974 8.875470 39 H 8.405955 7.187882 6.900345 7.063029 7.226886 40 H 6.671018 5.059687 4.591085 4.600672 4.800002 41 H 3.845498 3.805535 2.729192 3.872209 3.824270 42 H 5.420330 6.093619 5.424311 6.172681 6.096017 43 H 4.995609 5.041199 4.682366 5.083112 5.380588 44 H 2.757651 1.090406 2.183193 2.830072 4.241094 45 H 3.311293 1.089473 2.177595 2.737751 4.172822 46 H 5.962962 4.191643 2.756451 2.160424 1.090823 47 H 6.804448 4.716024 3.505986 2.174094 1.092176 48 H 5.817927 4.242215 2.819462 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734144 6.611648 5.701358 0.000000 20 C 3.594663 2.534810 1.472624 4.228848 0.000000 21 C 4.717837 3.031809 2.501269 3.717830 1.398058 22 C 5.971167 4.407063 3.771529 2.452556 2.418331 23 C 6.316181 5.201800 4.266670 1.434708 2.794144 24 C 5.532164 4.934318 3.760149 2.454302 2.417465 25 C 4.150513 3.753985 2.484057 3.720370 1.397431 26 C 3.861535 6.242025 5.752547 10.273643 6.754821 27 C 4.881609 7.248107 6.571921 10.538471 7.387228 28 C 6.132601 8.535319 7.922276 11.879601 8.767546 29 C 6.571720 8.977680 8.550299 12.907376 9.545181 30 C 5.856530 8.192232 7.943519 12.700864 9.071469 31 C 4.511844 6.830020 6.585494 11.448784 7.735058 32 H 6.708775 7.883433 6.941406 8.597008 6.968316 33 H 5.715847 7.639368 7.176469 11.125339 7.994724 34 H 2.505686 4.245258 3.222534 7.079040 3.802291 35 H 2.120441 4.264709 4.329260 9.791344 5.697327 36 H 3.491108 1.079132 2.201897 6.600784 2.930567 37 H 4.823595 2.746424 2.724127 4.583339 2.156614 38 H 6.860746 5.074129 4.646182 2.668899 3.401941 39 H 6.173060 5.871998 4.629506 2.672213 3.400689 40 H 3.766195 4.018020 2.680113 4.594711 2.145605 41 H 4.912547 7.164021 6.314266 9.796428 6.944158 42 H 7.637144 10.045070 9.628277 13.928224 10.617644 43 H 6.489893 8.735789 8.628741 13.577600 9.831269 44 H 3.389163 5.145241 4.978982 9.789985 6.073053 45 H 2.551510 3.920309 3.492191 8.027688 4.407985 46 H 2.761939 4.796845 4.202222 8.596142 5.104574 47 H 2.690913 4.480888 4.406212 9.457271 5.600439 48 H 3.434350 5.704175 5.410977 10.255203 6.538548 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780697 2.417881 1.396654 0.000000 25 C 2.407922 2.782531 2.407444 1.384415 0.000000 26 C 8.019436 9.055895 9.010499 7.906694 6.701308 27 C 8.710623 9.615798 9.373424 8.157566 7.076347 28 C 10.091484 10.999048 10.737197 9.503199 8.444377 29 C 10.829609 11.836200 11.702598 10.525992 9.386845 30 C 10.289409 11.394242 11.422282 10.340490 9.114428 31 C 8.930747 10.057803 10.142675 9.109410 7.852633 32 H 7.748624 8.151422 7.826994 7.044535 6.582980 33 H 9.020327 9.952676 9.971115 9.051022 8.020839 34 H 5.125650 6.001330 5.830378 4.707224 3.532702 35 H 6.794504 8.060675 8.386915 7.530286 6.158575 36 H 2.929815 4.248296 5.263260 5.269916 4.273333 37 H 1.084300 2.132833 3.384502 3.864727 3.394565 38 H 2.146708 1.083868 2.151700 3.398587 3.866357 39 H 3.864561 3.398807 2.151046 1.083880 2.146605 40 H 3.387748 3.865441 3.390614 2.142932 1.082931 41 H 8.287194 9.077913 8.702696 7.433023 6.453060 42 H 11.907902 12.903902 12.743019 11.547195 10.429446 43 H 10.999883 12.156940 12.270448 11.237318 9.979039 44 H 7.031598 8.173729 8.474181 7.697762 6.475964 45 H 5.349071 6.434967 6.719180 5.995914 4.816076 46 H 6.457682 7.444839 7.324573 6.168834 4.938822 47 H 6.796286 7.952876 8.107319 7.141781 5.829126 48 H 7.839931 8.942175 8.942951 7.832045 6.550468 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401613 1.384208 0.000000 29 C 2.819037 2.426255 1.383715 0.000000 30 C 2.439837 2.785402 2.380334 1.389170 0.000000 31 C 1.392022 2.375724 2.716025 2.388275 1.381738 32 H 5.611048 5.565189 6.393788 7.183306 7.219534 33 H 3.042797 3.466427 3.851987 3.895641 3.512720 34 H 3.200702 3.615457 4.999274 5.878896 5.635986 35 H 2.748385 4.026701 4.977704 5.028582 4.074101 36 H 7.296499 8.323294 9.605075 10.016838 9.187257 37 H 8.320034 9.150112 10.514292 11.136934 10.472974 38 H 10.033035 10.637666 12.021253 12.827343 12.339107 39 H 8.129637 8.196842 9.492696 10.610114 10.565905 40 H 5.882786 6.142710 7.491853 8.486131 8.306154 41 H 2.144380 1.081201 2.145030 3.400279 3.866460 42 H 3.901651 3.398307 2.140400 1.082983 2.165461 43 H 3.404185 3.867987 3.379518 2.166306 1.083303 44 H 2.716119 3.950530 4.873501 4.922918 3.996123 45 H 3.453904 4.477316 5.691414 6.104959 5.400447 46 H 3.319579 3.663784 4.763816 5.475668 5.252307 47 H 4.012873 4.735680 5.661590 5.993358 5.440155 48 H 2.672641 3.195671 3.950201 4.277149 3.896943 31 32 33 34 35 31 C 0.000000 32 H 6.483880 0.000000 33 H 3.058013 4.158280 0.000000 34 H 4.434146 4.814124 4.817108 0.000000 35 H 2.805564 7.113622 4.799755 3.531288 0.000000 36 H 7.828608 8.693555 8.580065 5.281691 5.211909 37 H 9.094953 8.248441 9.230106 5.663486 6.806636 38 H 10.988986 8.918255 10.804232 7.026546 8.930660 39 H 9.408751 7.054877 9.294803 4.979334 8.067561 40 H 7.100174 6.208557 7.413989 2.736062 5.613545 41 H 3.363486 5.185935 4.004785 3.177906 4.516085 42 H 3.384170 7.960974 4.658063 6.930643 6.036820 43 H 2.129965 8.021295 4.066478 6.552395 4.538946 44 H 2.769764 5.161917 2.731028 3.613364 2.597057 45 H 4.082224 4.579220 3.808966 2.518532 3.043994 46 H 4.256931 7.273132 6.134791 2.689257 3.057135 47 H 4.448001 8.510540 6.798326 3.945990 2.525961 48 H 3.098775 7.810686 5.670018 3.788948 2.475731 36 37 38 39 40 36 H 0.000000 37 H 2.316689 0.000000 38 H 4.714116 2.460131 0.000000 39 H 6.282431 4.948540 4.291517 0.000000 40 H 4.739774 4.288342 4.949276 2.474886 0.000000 41 H 8.239571 8.838595 10.122351 7.367876 5.472380 42 H 11.080163 12.219810 13.899472 11.591240 9.509642 43 H 9.681028 11.097954 13.068792 11.517198 9.215165 44 H 6.043297 7.053017 8.983019 8.205615 6.031903 45 H 4.831176 5.465768 7.258937 6.560834 4.499836 46 H 5.805985 6.889730 8.470711 6.395665 4.056852 47 H 5.370634 6.979098 8.883908 7.560711 5.167566 48 H 6.700211 8.116079 9.932182 8.098382 5.710648 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441477 5.919401 4.469405 0.000000 45 H 4.560387 7.160319 6.041331 1.774005 0.000000 46 H 3.499775 6.437021 6.087631 4.752847 4.375514 47 H 4.900823 6.914239 6.022171 4.939774 4.826485 48 H 3.547543 5.178784 4.598614 4.434794 4.737027 46 47 48 46 H 0.000000 47 H 1.776635 0.000000 48 H 1.771026 1.771518 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338059 0.0735400 0.0655826 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1344193261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0933127511 Hartrees. 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-44707.chk" B after Tr= -0.000055 0.000012 -0.000006 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000105 -0.000000384 -0.000000248 2 9 0.000000420 0.000000065 -0.000000013 3 9 0.000000492 0.000000327 0.000000090 4 8 -0.000000196 0.000000078 -0.000000036 5 7 -0.000000102 0.000000449 -0.000000346 6 7 -0.000000053 0.000000860 0.000000019 7 7 -0.000000320 -0.000000284 0.000000706 8 7 0.000000661 -0.000000189 -0.000000451 9 7 0.000000157 0.000000173 0.000000135 10 6 0.000000696 0.000000370 0.000000957 11 6 -0.000000918 -0.000000574 0.000000350 12 6 0.000000397 -0.000000724 -0.000000150 13 6 0.000000112 0.000000480 0.000000439 14 6 -0.000000253 -0.000000160 0.000000075 15 6 -0.000000092 0.000000386 -0.000000284 16 6 -0.000000007 -0.000000146 -0.000000481 17 6 -0.000000446 -0.000000099 -0.000000433 18 6 -0.000000033 -0.000000373 0.000000115 19 6 -0.000001281 0.000000145 -0.000000136 20 6 -0.000000326 0.000000061 -0.000000112 21 6 -0.000000255 0.000000100 0.000000623 22 6 0.000000137 -0.000000509 0.000000047 23 6 0.000000416 0.000000140 -0.000000011 24 6 0.000000308 0.000000011 0.000000713 25 6 -0.000000048 -0.000000519 -0.000000396 26 6 0.000000346 -0.000000559 -0.000000468 27 6 0.000000358 0.000000501 0.000000109 28 6 0.000000033 -0.000000069 0.000000923 29 6 0.000000603 0.000000037 -0.000000136 30 6 -0.000000015 0.000000130 0.000000473 31 6 -0.000000533 -0.000000438 -0.000000007 32 1 -0.000000480 0.000000210 0.000000247 33 1 -0.000000199 0.000000291 -0.000000055 34 1 0.000000114 0.000000071 0.000000044 35 1 0.000000297 -0.000000195 -0.000000221 36 1 -0.000000168 -0.000000489 -0.000000206 37 1 -0.000000218 -0.000000146 -0.000000288 38 1 -0.000000336 -0.000000205 -0.000000259 39 1 -0.000000050 0.000000299 0.000000107 40 1 0.000000121 0.000000319 -0.000000299 41 1 -0.000000047 0.000000450 0.000000017 42 1 0.000000333 0.000000330 -0.000000112 43 1 0.000000074 0.000000022 -0.000000201 44 1 -0.000001085 0.000000596 -0.000000475 45 1 -0.000000074 -0.000000354 -0.000000000 46 1 0.000000491 -0.000000162 -0.000000120 47 1 0.000000660 -0.000000118 -0.000000317 48 1 0.000000201 -0.000000206 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001281 RMS 0.000000374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001218 RMS 0.000000212 Search for a local minimum. Step number 215 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 116 117 118 119 120 121 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 DE= 3.96D-11 DEPred=-1.38D-11 R=-2.87D+00 Trust test=-2.87D+00 RLast= 2.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00203 0.00254 0.00352 0.00437 0.00616 Eigenvalues --- 0.00752 0.00772 0.01015 0.01306 0.01473 Eigenvalues --- 0.01570 0.01683 0.01784 0.01845 0.01945 Eigenvalues --- 0.01994 0.02038 0.02112 0.02128 0.02158 Eigenvalues --- 0.02192 0.02210 0.02247 0.02303 0.02316 Eigenvalues --- 0.02481 0.02589 0.02636 0.02752 0.02896 Eigenvalues --- 0.03164 0.03657 0.03917 0.04335 0.04680 Eigenvalues --- 0.04783 0.05001 0.05042 0.05272 0.05515 Eigenvalues --- 0.05652 0.05854 0.06311 0.06559 0.06949 Eigenvalues --- 0.07746 0.08100 0.08833 0.09290 0.11492 Eigenvalues --- 0.11740 0.12870 0.13331 0.14280 0.14415 Eigenvalues --- 0.14602 0.15013 0.15254 0.15285 0.15525 Eigenvalues --- 0.15654 0.15884 0.15888 0.16314 0.16700 Eigenvalues --- 0.17425 0.18512 0.18995 0.19841 0.20065 Eigenvalues --- 0.20696 0.21467 0.21555 0.21902 0.22236 Eigenvalues --- 0.22364 0.22424 0.22641 0.22980 0.23193 Eigenvalues --- 0.23735 0.24494 0.25588 0.25759 0.26961 Eigenvalues --- 0.27965 0.28364 0.29254 0.29905 0.30802 Eigenvalues --- 0.31597 0.32392 0.32421 0.33309 0.33924 Eigenvalues --- 0.34129 0.34538 0.34736 0.35263 0.35414 Eigenvalues --- 0.35469 0.35561 0.35668 0.35837 0.35930 Eigenvalues --- 0.36075 0.36241 0.36627 0.36982 0.37623 Eigenvalues --- 0.37754 0.38139 0.39072 0.40036 0.40638 Eigenvalues --- 0.41262 0.41948 0.42148 0.42913 0.43380 Eigenvalues --- 0.44679 0.45546 0.46586 0.46974 0.47919 Eigenvalues --- 0.48653 0.49160 0.49287 0.50728 0.51211 Eigenvalues --- 0.51784 0.53084 0.53689 0.54845 0.57014 Eigenvalues --- 0.62678 0.63191 1.26990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-4.69349972D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03385987D-03 Quartic linear search produced a step of -0.65579. Iteration 1 RMS(Cart)= 0.00003276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 -0.00000 0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 -0.00000 -0.00000 0.00000 -0.00000 3.25236 R3 2.56799 -0.00000 -0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 0.00000 -0.00000 0.00000 2.53436 R5 2.65095 -0.00000 -0.00000 0.00000 -0.00000 2.65095 R6 1.84004 -0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55414 0.00000 0.00000 0.00000 0.00000 2.55414 R8 2.54570 -0.00000 -0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 0.00000 0.00000 -0.00000 0.00000 2.72666 R10 2.48936 -0.00000 -0.00000 0.00000 -0.00000 2.48936 R11 2.56827 -0.00000 -0.00000 -0.00000 -0.00000 2.56826 R12 2.48546 0.00000 0.00000 0.00000 0.00000 2.48546 R13 2.45421 0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 0.00000 0.00000 -0.00000 0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.93059 -0.00000 -0.00000 -0.00000 -0.00000 2.93059 R19 2.06057 0.00000 0.00000 0.00000 0.00000 2.06057 R20 2.05881 0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95057 -0.00000 -0.00000 0.00000 0.00000 2.95057 R22 2.87829 -0.00000 -0.00000 0.00000 -0.00000 2.87829 R23 2.89797 -0.00000 -0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 -0.00000 -0.00000 -0.00000 -0.00000 2.84359 R25 2.06386 -0.00000 -0.00000 -0.00000 -0.00000 2.06386 R26 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 0.00000 -0.00000 0.00000 0.00000 2.57710 R30 2.03926 0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78286 -0.00000 -0.00000 -0.00000 -0.00000 2.78286 R32 2.71121 -0.00000 -0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R35 2.61441 0.00000 0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 -0.00000 -0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 -0.00000 -0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 -0.00000 -0.00000 -0.00000 2.63929 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61617 R41 2.04824 -0.00000 -0.00000 -0.00000 -0.00000 2.04824 R42 2.04644 0.00000 0.00000 0.00000 0.00000 2.04645 R43 2.62958 -0.00000 -0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 -0.00000 0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 -0.00000 -0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 0.00000 0.00000 0.00000 2.62515 R49 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 0.00000 0.00000 2.61111 R51 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 0.00000 0.00000 0.00000 0.00000 1.55983 A2 1.87129 0.00000 -0.00000 0.00000 0.00000 1.87129 A3 1.91139 -0.00000 -0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 0.00000 -0.00000 -0.00000 -0.00000 2.10248 A5 2.26615 0.00000 0.00000 0.00000 0.00000 2.26616 A6 1.78736 0.00000 0.00000 0.00000 0.00000 1.78736 A7 1.78766 0.00000 0.00000 0.00000 0.00000 1.78766 A8 1.96260 -0.00000 -0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 -0.00000 -0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A11 2.14956 0.00000 0.00000 0.00000 0.00000 2.14956 A12 1.92835 -0.00000 -0.00000 0.00000 -0.00000 1.92835 A13 2.14303 0.00000 0.00000 0.00000 0.00000 2.14303 A14 2.21180 -0.00000 -0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 0.00000 0.00000 -0.00000 -0.00000 1.95291 A16 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A17 1.85399 -0.00000 -0.00000 -0.00000 -0.00000 1.85398 A18 1.92479 -0.00000 -0.00000 0.00000 0.00000 1.92479 A19 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91805 A20 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A21 1.91807 0.00000 0.00000 -0.00000 -0.00000 1.91807 A22 1.92542 -0.00000 0.00000 0.00000 0.00000 1.92542 A23 1.86601 0.00000 -0.00000 0.00000 -0.00000 1.86601 A24 1.91940 0.00000 -0.00000 0.00000 -0.00000 1.91940 A25 1.90637 -0.00000 -0.00000 0.00000 0.00000 1.90637 A26 1.92782 0.00000 0.00000 -0.00000 0.00000 1.92782 A27 1.93838 0.00000 -0.00000 -0.00000 -0.00000 1.93838 A28 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A29 1.88523 0.00000 -0.00000 -0.00000 -0.00000 1.88523 A30 1.91050 -0.00000 0.00000 0.00000 0.00000 1.91051 A31 1.90815 -0.00000 -0.00000 0.00000 0.00000 1.90815 A32 1.89248 0.00000 -0.00000 0.00000 0.00000 1.89248 A33 1.91399 0.00000 -0.00000 0.00000 -0.00000 1.91399 A34 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A35 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A36 1.90150 -0.00000 -0.00000 -0.00000 -0.00000 1.90149 A37 1.89358 -0.00000 0.00000 -0.00000 0.00000 1.89358 A38 1.89263 -0.00000 -0.00000 -0.00000 -0.00000 1.89263 A39 1.98376 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2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A77 2.12621 0.00000 0.00000 -0.00000 -0.00000 2.12621 A78 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A79 2.12719 -0.00000 -0.00000 -0.00000 -0.00000 2.12719 A80 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A81 2.07980 -0.00000 -0.00000 0.00000 -0.00000 2.07980 A82 2.05326 0.00000 0.00000 0.00000 0.00000 2.05327 A83 2.15009 -0.00000 -0.00000 -0.00000 -0.00000 2.15009 A84 3.13950 0.00000 0.00000 0.00000 0.00001 3.13950 A85 3.14454 -0.00000 -0.00000 -0.00000 -0.00001 3.14453 D1 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D2 3.12333 -0.00000 -0.00000 0.00001 0.00001 3.12333 D3 0.00786 0.00000 0.00000 0.00000 0.00000 0.00786 D4 -3.11158 0.00000 0.00000 0.00000 0.00000 -3.11158 D5 1.15827 0.00000 -0.00001 0.00002 0.00001 1.15828 D6 -0.96102 -0.00000 -0.00001 0.00002 0.00001 -0.96101 D7 -3.05788 -0.00000 -0.00001 0.00002 0.00001 -3.05787 D8 0.00897 -0.00000 0.00000 0.00000 0.00000 0.00897 D9 3.07335 -0.00000 -0.00000 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0.00000 -0.00001 -0.00001 -3.13030 D28 0.01277 0.00000 0.00000 -0.00000 0.00000 0.01278 D29 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13988 D30 0.88831 -0.00000 -0.00002 -0.00001 -0.00002 0.88829 D31 3.01120 -0.00000 -0.00001 -0.00001 -0.00002 3.01117 D32 -1.15366 -0.00000 -0.00001 -0.00001 -0.00002 -1.15368 D33 3.01987 -0.00000 -0.00001 -0.00001 -0.00002 3.01985 D34 -1.14044 -0.00000 -0.00001 -0.00001 -0.00002 -1.14046 D35 0.97790 -0.00000 -0.00001 -0.00001 -0.00002 0.97788 D36 -1.16691 -0.00000 -0.00001 -0.00001 -0.00002 -1.16693 D37 0.95598 -0.00000 -0.00001 -0.00001 -0.00002 0.95596 D38 3.07431 -0.00000 -0.00001 -0.00001 -0.00002 3.07429 D39 -1.01742 -0.00000 -0.00001 0.00000 -0.00001 -1.01743 D40 1.10610 -0.00000 -0.00001 0.00000 -0.00001 1.10609 D41 -3.10975 -0.00000 -0.00001 0.00000 -0.00001 -3.10976 D42 -3.13591 -0.00000 -0.00001 0.00000 -0.00001 -3.13592 D43 -1.01239 -0.00000 -0.00001 0.00000 -0.00001 -1.01240 D44 1.05494 -0.00000 -0.00001 0.00000 -0.00001 1.05493 D45 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-3.13678 D99 3.13961 0.00000 0.00000 0.00000 0.00001 3.13962 D100 0.00323 -0.00000 -0.00000 -0.00000 -0.00000 0.00323 D101 -3.11104 0.00000 0.00001 0.00000 0.00001 -3.11103 D102 0.01924 0.00000 0.00001 0.00000 0.00001 0.01925 D103 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D104 3.12895 -0.00000 -0.00000 -0.00000 -0.00000 3.12895 D105 -0.02424 0.00000 -0.00000 -0.00000 -0.00000 -0.02425 D106 3.10848 -0.00000 -0.00001 -0.00000 -0.00001 3.10847 D107 -3.13343 0.00000 0.00001 0.00000 0.00001 -3.13342 D108 -0.00070 -0.00000 -0.00000 0.00000 0.00000 -0.00070 D109 -3.14079 -0.00000 -0.00000 0.00000 0.00000 -3.14079 D110 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D111 0.01220 0.00000 -0.00000 0.00000 0.00000 0.01220 D112 -3.12774 0.00000 0.00000 0.00000 0.00000 -3.12774 D113 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D114 -0.00177 -0.00000 -0.00000 -0.00000 -0.00000 -0.00177 D115 -0.00148 -0.00000 -0.00000 -0.00000 -0.00000 -0.00148 D116 3.13817 -0.00000 -0.00000 -0.00000 -0.00000 3.13816 D117 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D118 3.14123 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 0.00162 -0.00000 0.00000 0.00000 0.00000 0.00162 D121 3.13451 -0.00000 -0.00001 -0.00000 -0.00001 3.13450 D122 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D123 -0.00726 -0.00000 -0.00001 -0.00000 -0.00001 -0.00727 D124 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-7.139372D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003751 7.876467 6.631066 2 9 0 -2.037003 10.798976 2.859978 3 9 0 2.342041 9.516969 -0.057546 4 8 0 1.068422 8.393984 4.422427 5 7 0 1.132577 11.116105 5.112526 6 7 0 2.111714 10.809726 5.992429 7 7 0 2.806454 12.409937 4.556659 8 7 0 -0.505597 7.375500 6.475060 9 7 0 3.789899 4.382698 12.017861 10 6 0 3.088165 11.611638 5.619872 11 6 0 1.571746 12.064825 4.262931 12 6 0 -0.112487 10.386947 5.120443 13 6 0 -0.073887 9.166357 4.164593 14 6 0 -1.363318 8.304996 4.347132 15 6 0 -1.347264 7.085095 3.417975 16 6 0 -1.492540 7.846446 5.774488 17 6 0 -2.215694 7.206427 8.006607 18 6 0 -0.890207 7.013102 7.750666 19 6 0 3.003248 4.831895 11.298736 20 6 0 0.112391 6.461249 8.677423 21 6 0 -0.129345 6.399487 10.053037 22 6 0 0.812288 5.864732 10.914079 23 6 0 2.024242 5.386555 10.408632 24 6 0 2.280166 5.453578 9.037264 25 6 0 1.330331 5.986996 8.182931 26 6 0 0.038764 9.658082 2.727436 27 6 0 1.154987 9.346304 1.957275 28 6 0 1.257111 9.832067 0.665131 29 6 0 0.283173 10.631339 0.093048 30 6 0 -0.835647 10.950744 0.852007 31 6 0 -0.934578 10.461744 2.140530 32 1 0 4.037406 11.627504 6.135745 33 1 0 0.962418 12.462184 3.463844 34 1 0 0.964546 8.014170 5.312967 35 1 0 -2.224911 8.931470 4.106368 36 1 0 -2.763570 6.975355 8.907143 37 1 0 -1.054937 6.790409 10.460672 38 1 0 0.620353 5.822219 11.979969 39 1 0 3.222289 5.085631 8.647631 40 1 0 1.524150 6.036169 7.118620 41 1 0 1.941954 8.734587 2.376176 42 1 0 0.407206 10.991272 -0.920815 43 1 0 -1.632897 11.572153 0.462407 44 1 0 -0.927986 11.056602 4.845643 45 1 0 -0.261614 10.050328 6.145821 46 1 0 -0.449656 6.493823 3.603963 47 1 0 -2.225884 6.459156 3.588488 48 1 0 -1.344626 7.399013 2.372624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867932 0.000000 3 F 8.718157 5.415858 0.000000 4 O 4.661384 4.227163 4.790967 0.000000 5 N 5.469042 3.901383 5.545240 2.808967 0.000000 6 N 5.931260 5.198483 6.190837 3.064176 1.351594 7 N 7.655978 5.378941 5.465878 4.377973 2.187431 8 N 2.552661 5.209051 7.441094 2.779955 4.304909 9 N 9.347602 12.609054 13.201230 9.010409 10.004188 10 C 7.217025 5.877482 6.097329 3.983282 2.080211 11 C 6.639697 4.073540 5.074588 3.708619 1.347127 12 C 4.116296 2.997204 5.795959 2.419437 1.442886 13 C 4.041213 2.867279 4.877099 1.402822 2.481058 14 C 2.844470 2.980841 5.882155 2.434532 3.836359 15 C 3.700563 3.818378 5.621764 2.925347 5.026943 16 C 1.737349 4.184285 7.176857 2.947269 4.245009 17 C 1.721076 6.279023 9.546838 5.004204 5.905269 18 C 2.542827 6.290216 8.813906 4.101248 5.280726 19 C 8.193936 11.498818 12.302530 7.982208 9.014427 20 C 3.987575 7.568252 9.518847 4.770162 5.951214 21 C 4.706758 8.644928 10.865097 6.092326 6.946048 22 C 6.078934 9.865788 11.664285 6.971676 7.831828 23 C 6.763903 10.137564 11.256207 6.767043 7.853124 24 C 6.291260 9.239594 9.961452 5.604554 6.984607 25 C 4.976208 7.926407 9.021626 4.472536 5.981158 26 C 5.260169 2.372344 3.616783 2.351837 3.001818 27 C 6.426495 3.621316 2.344723 2.644123 3.617777 28 C 7.587601 4.074733 1.341128 4.027526 4.630722 29 C 7.819134 3.614861 2.345941 4.936183 5.113868 30 C 6.895605 2.344832 3.602874 4.786481 4.696091 31 C 5.579430 1.358923 4.057138 3.673513 3.678869 32 H 7.993341 6.950939 6.759102 4.712321 3.121944 33 H 6.840365 3.482448 4.793520 4.180954 2.135191 34 H 4.183746 4.773008 5.744415 0.973709 3.112943 35 H 2.844947 2.253081 6.207901 3.351840 4.130098 36 H 2.459719 7.191397 10.625098 6.067070 6.835560 37 H 4.432074 8.648909 11.384485 6.598523 7.218001 38 H 6.779737 10.723987 12.708940 7.995698 8.686160 39 H 7.114694 9.685008 9.807736 5.782446 7.295921 40 H 4.911852 7.314518 8.017623 3.610601 5.475719 41 H 6.580308 4.508644 2.587507 2.250825 3.716764 42 H 8.852544 4.506165 2.581160 5.977737 6.078071 43 H 7.320498 2.551362 4.504916 5.751491 5.429497 44 H 4.196402 2.288921 6.091371 3.354741 2.078626 45 H 3.532768 3.809101 6.748722 2.735427 2.036504 46 H 4.195051 4.648390 5.508142 2.566137 5.113191 47 H 3.445450 4.404593 6.596190 3.910430 5.940465 48 H 4.595104 3.503805 4.897242 3.318804 5.240265 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344786 6.324200 0.000000 9 N 8.968212 11.003330 7.624355 0.000000 10 C 1.317314 1.359067 5.620618 9.679063 0.000000 11 C 2.204087 1.315250 5.585575 11.138861 2.084753 12 C 2.426144 3.595909 3.325408 9.942535 3.463160 13 C 3.289148 4.355558 2.954962 9.974269 4.253917 14 C 4.588739 5.855035 2.475425 10.038932 5.689416 15 C 5.697826 6.848643 3.184103 10.375521 6.709022 16 C 4.671100 6.386698 1.298710 8.881521 5.931563 17 C 5.980564 8.012530 2.301881 7.754402 7.296116 18 C 5.149494 7.279616 1.380734 6.857942 6.443156 19 C 8.042772 10.145001 6.484579 1.156607 8.844299 20 C 5.487781 7.721759 2.463364 5.385441 6.688076 21 C 6.400086 8.657633 3.727746 4.825811 7.561207 22 C 7.096768 9.339871 4.870742 3.504415 8.138500 23 C 6.994376 9.175257 5.082222 2.591310 7.925643 24 C 6.163418 8.291184 4.244896 3.508567 7.088945 25 C 5.354213 7.522165 2.866251 4.830107 6.426185 26 C 4.035292 4.310321 4.421674 11.323104 4.634805 27 C 4.397658 4.343960 5.201153 11.523695 4.720544 28 C 5.483271 4.918319 6.549591 12.845042 5.573965 29 C 6.178841 5.427171 7.207824 13.912002 6.274931 30 C 5.927121 5.396164 6.671583 13.755406 6.210122 31 C 4.923221 4.860911 5.338265 12.523464 5.441557 32 H 2.097042 2.149640 6.231657 9.335297 1.080478 33 H 3.231910 2.144166 6.090719 12.101404 3.144947 34 H 3.097224 4.825701 1.979819 8.131778 4.188762 35 H 5.088359 6.133281 3.314784 10.929822 6.140259 36 H 6.853200 8.915524 3.342691 7.703661 8.157455 37 H 6.793217 9.019247 4.065613 5.629774 7.990175 38 H 7.934106 10.162805 5.829620 3.481333 8.947531 39 H 6.406929 8.399668 4.884741 3.489233 7.195420 40 H 4.939675 6.988052 2.515521 5.645365 5.981493 41 H 4.172806 4.360053 4.963716 10.738526 4.484729 42 H 7.122587 6.145870 8.282873 14.917278 7.095983 43 H 6.721945 6.096935 7.418538 14.650034 6.992098 44 H 3.258196 3.982596 4.047706 10.873828 4.127586 45 H 2.496578 4.184045 2.706036 9.111402 3.733006 46 H 5.558094 6.819845 3.003945 9.655276 6.540039 47 H 6.597056 7.853253 3.483012 10.561991 7.675527 48 H 6.056586 6.863733 4.187422 11.335435 6.923906 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334501 1.550799 0.000000 14 C 4.770535 2.548942 1.561376 0.000000 15 C 5.833720 3.914754 2.551584 1.533541 0.000000 16 C 5.428571 2.964197 2.519227 1.504763 2.480709 17 C 7.208596 4.782168 4.815572 3.914736 4.671664 18 C 6.614032 4.348074 4.261784 3.671085 4.357327 19 C 10.191517 8.873427 8.896758 8.913704 9.279562 20 C 7.281313 5.302243 5.264783 4.932397 5.493776 21 C 8.277385 6.342761 6.506337 6.140929 6.780667 22 C 9.124456 7.407554 7.565818 7.335731 7.895856 23 C 9.087007 7.585149 7.594543 7.532241 7.944897 24 C 8.185640 6.738279 6.562714 6.588087 6.884512 25 C 7.236345 5.551588 5.312928 5.228979 5.574957 26 C 3.240400 2.506113 1.523124 2.533790 3.003029 27 C 3.588885 3.563013 2.532739 3.624582 3.675319 28 C 4.245982 4.693985 3.802757 4.770296 4.680467 29 C 4.593825 5.048859 4.341791 5.120550 5.127310 30 C 4.321009 4.365818 3.838950 4.415236 4.667888 31 C 3.654602 3.092136 2.552576 3.115200 3.633721 32 H 3.127004 4.448756 5.181255 6.588323 7.550789 33 H 1.080609 2.864673 3.525259 4.844735 5.852335 34 H 4.228366 2.612880 1.929933 2.537000 3.130278 35 H 4.925143 2.758459 2.164594 1.092145 2.157139 36 H 8.140416 5.745111 5.875939 4.952005 5.670003 37 H 8.551662 6.507023 6.800603 6.305906 7.054919 38 H 9.971357 8.272055 8.529087 8.267971 8.875479 39 H 8.405892 7.187888 6.900342 7.063030 7.226893 40 H 6.670976 5.059700 4.591087 4.600673 4.800004 41 H 3.845438 3.805526 2.729190 3.872213 3.824281 42 H 5.420322 6.093610 5.424310 6.172689 6.096021 43 H 4.995643 5.041196 4.682366 5.083117 5.380581 44 H 2.757667 1.090408 2.183194 2.830082 4.241096 45 H 3.311296 1.089473 2.177592 2.737740 4.172816 46 H 5.962917 4.191636 2.756438 2.160423 1.090824 47 H 6.804440 4.716023 3.505985 2.174094 1.092175 48 H 5.817929 4.242219 2.819475 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734141 6.611646 5.701355 0.000000 20 C 3.594663 2.534810 1.472624 4.228845 0.000000 21 C 4.717836 3.031811 2.501269 3.717828 1.398058 22 C 5.971166 4.407064 3.771529 2.452553 2.418330 23 C 6.316179 5.201800 4.266668 1.434706 2.794143 24 C 5.532163 4.934318 3.760148 2.454301 2.417465 25 C 4.150513 3.753984 2.484056 3.720369 1.397432 26 C 3.861534 6.242023 5.752543 10.273628 6.754813 27 C 4.881608 7.248103 6.571912 10.538447 7.387215 28 C 6.132601 8.535317 7.922269 11.879573 8.767532 29 C 6.571723 8.977682 8.550296 12.907354 9.545172 30 C 5.856534 8.192237 7.943519 12.700849 9.071464 31 C 4.511846 6.830023 6.585493 11.448773 7.735054 32 H 6.708741 7.883356 6.941328 8.596875 6.968217 33 H 5.715850 7.639377 7.176459 11.125279 7.994697 34 H 2.505675 4.245242 3.222518 7.079026 3.802275 35 H 2.120441 4.264707 4.329259 9.791339 5.697325 36 H 3.491109 1.079132 2.201897 6.600782 2.930567 37 H 4.823591 2.746427 2.724126 4.583338 2.156613 38 H 6.860744 5.074131 4.646182 2.668896 3.401941 39 H 6.173059 5.871997 4.629505 2.672213 3.400688 40 H 3.766194 4.018017 2.680112 4.594711 2.145605 41 H 4.912542 7.164012 6.314253 9.796399 6.944140 42 H 7.637149 10.045074 9.628275 13.928200 10.617635 43 H 6.489900 8.735798 8.628746 13.577590 9.831269 44 H 3.389185 5.145263 4.979004 9.789994 6.073071 45 H 2.551502 3.920297 3.492191 8.027695 4.407990 46 H 2.761952 4.796872 4.202247 8.596166 5.104601 47 H 2.690904 4.480881 4.406202 9.457257 5.600427 48 H 3.434349 5.704175 5.410985 10.255221 6.538561 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019423 9.055881 9.010486 7.906685 6.701302 27 C 8.710604 9.615775 9.373402 8.157548 7.076334 28 C 10.091464 10.999025 10.737173 9.503179 8.444362 29 C 10.829595 11.836183 11.702579 10.525976 9.386835 30 C 10.289400 11.394231 11.422270 10.340481 9.114423 31 C 8.930739 10.057794 10.142666 9.109404 7.852630 32 H 7.748494 8.151282 7.826867 7.044435 6.582899 33 H 9.020295 9.952634 9.971063 9.050969 8.020799 34 H 5.125629 6.001310 5.830362 4.707215 3.532694 35 H 6.794499 8.060670 8.386911 7.530285 6.158575 36 H 2.929818 4.248298 5.263260 5.269915 4.273331 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146707 1.083867 2.151699 3.398587 3.866357 39 H 3.864562 3.398807 2.151046 1.083879 2.146604 40 H 3.387750 3.865442 3.390615 2.142934 1.082932 41 H 8.287169 9.077886 8.702669 7.433001 6.453042 42 H 11.907888 12.903884 12.742999 11.547179 10.429436 43 H 10.999879 12.156934 12.270440 11.237312 9.979038 44 H 7.031608 8.173738 8.474193 7.697779 6.475986 45 H 5.349063 6.434964 6.719187 5.995931 4.816095 46 H 6.457713 7.444868 7.324598 6.168856 4.938844 47 H 6.796281 7.952868 8.107306 7.141766 5.829108 48 H 7.839943 8.942189 8.942969 7.832065 6.550485 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383716 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611089 5.565233 6.393844 7.183369 7.219593 33 H 3.042765 3.466344 3.851902 3.895591 3.512717 34 H 3.200702 3.615456 4.999272 5.878894 5.635985 35 H 2.748389 4.026711 4.977716 5.028596 4.074111 36 H 7.296498 8.323290 9.605073 10.016842 9.187264 37 H 8.320017 9.150090 10.514270 11.136917 10.472961 38 H 10.033019 10.637642 12.021227 12.827323 12.339094 39 H 8.129627 8.196825 9.492675 10.610097 10.565895 40 H 5.882782 6.142701 7.491841 8.486123 8.306150 41 H 2.144379 1.081200 2.145028 3.400279 3.866459 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166306 1.083304 44 H 2.716111 3.950514 4.873480 4.922897 3.996105 45 H 3.453902 4.477313 5.691408 6.104951 5.400438 46 H 3.319547 3.663757 4.763787 5.475637 5.252275 47 H 4.012876 4.735691 5.661608 5.993378 5.440170 48 H 2.672649 3.195704 3.950230 4.277163 3.896938 31 32 33 34 35 31 C 0.000000 32 H 6.483930 0.000000 33 H 3.058024 4.158281 0.000000 34 H 4.434145 4.814105 4.817063 0.000000 35 H 2.805569 7.113619 4.799776 3.531283 0.000000 36 H 7.828612 8.693469 8.580081 5.281675 5.211908 37 H 9.094941 8.248299 9.230080 5.663460 6.806627 38 H 10.988975 8.918102 10.804191 7.026524 8.930654 39 H 9.408745 7.054791 9.294741 4.979329 8.067561 40 H 7.100172 6.208505 7.413947 2.736061 5.613546 41 H 3.363486 5.185966 4.004685 3.177903 4.516093 42 H 3.384171 7.961040 4.658011 6.930642 6.036836 43 H 2.129966 8.021356 4.066502 6.552396 4.538958 44 H 2.769753 5.161918 2.731054 3.613373 2.597062 45 H 4.082217 4.579209 3.808977 2.518543 3.043970 46 H 4.256898 7.273123 6.134731 2.689260 3.057134 47 H 4.448007 8.510530 6.798320 3.945978 2.525973 48 H 3.098762 7.810728 5.670002 3.788972 2.475721 36 37 38 39 40 36 H 0.000000 37 H 2.316697 0.000000 38 H 4.714119 2.460133 0.000000 39 H 6.282428 4.948540 4.291517 0.000000 40 H 4.739770 4.288342 4.949276 2.474888 0.000000 41 H 8.239562 8.838567 10.122320 7.367854 5.472367 42 H 11.080169 12.219794 13.899452 11.591222 9.509633 43 H 9.681040 11.097947 13.068784 11.517191 9.215164 44 H 6.043321 7.053019 8.983025 8.205631 6.031927 45 H 4.831164 5.465746 7.258930 6.560857 4.499863 46 H 5.806013 6.889760 8.470741 6.395683 4.056867 47 H 5.370629 6.979094 8.883902 7.560693 5.167543 48 H 6.700211 8.116085 9.932195 8.098404 5.710665 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441461 5.919378 4.469390 0.000000 45 H 4.560385 7.160310 6.041322 1.774007 0.000000 46 H 3.499755 6.436992 6.087600 4.752844 4.375515 47 H 4.900832 6.914264 6.022189 4.939786 4.826472 48 H 3.547588 5.178801 4.598601 4.434791 4.737025 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338055 0.0735404 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1363724839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0952658846 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000729 -0.000219 0.000392 Rot= 1.000000 0.000012 -0.000007 0.000018 Ang= 0.00 deg. B after Tr= 0.000026 0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000467 -0.000000273 2 9 -0.000000162 -0.000000096 -0.000000013 3 9 0.000000383 0.000000290 0.000000194 4 8 0.000000049 0.000000055 -0.000000114 5 7 0.000000054 0.000000273 -0.000000054 6 7 -0.000000200 -0.000000066 0.000000480 7 7 -0.000000705 0.000000413 0.000000221 8 7 -0.000000224 -0.000000111 0.000000139 9 7 -0.000000124 0.000000004 0.000000293 10 6 -0.000000388 0.000000023 0.000000199 11 6 -0.000000018 0.000000331 -0.000000029 12 6 -0.000000457 -0.000000011 0.000000102 13 6 0.000000190 -0.000000153 -0.000000005 14 6 0.000000220 0.000000115 -0.000000160 15 6 0.000000328 -0.000000218 -0.000000149 16 6 0.000000161 -0.000000203 0.000000066 17 6 0.000000198 -0.000000366 -0.000000327 18 6 -0.000000167 -0.000000055 -0.000000221 19 6 0.000000072 0.000000032 0.000000131 20 6 0.000000032 -0.000000133 -0.000000182 21 6 -0.000000217 -0.000000278 -0.000000325 22 6 -0.000000466 0.000000033 -0.000000005 23 6 -0.000000201 -0.000000000 -0.000000009 24 6 -0.000000104 0.000000100 -0.000000256 25 6 -0.000000075 0.000000217 0.000000095 26 6 0.000000005 0.000000159 0.000000347 27 6 0.000000290 0.000000035 -0.000000008 28 6 0.000000178 0.000000429 -0.000000184 29 6 0.000000159 0.000000160 0.000000181 30 6 0.000000252 -0.000000029 -0.000000096 31 6 0.000000180 0.000000123 -0.000000411 32 1 -0.000000216 0.000000281 0.000000410 33 1 -0.000000125 0.000000090 0.000000397 34 1 0.000000065 0.000000109 0.000000088 35 1 -0.000000011 -0.000000189 -0.000000172 36 1 -0.000000120 -0.000000339 -0.000000411 37 1 -0.000000185 -0.000000300 -0.000000105 38 1 -0.000000287 -0.000000178 0.000000044 39 1 0.000000099 0.000000142 0.000000155 40 1 0.000000085 0.000000012 0.000000199 41 1 0.000000366 0.000000130 0.000000201 42 1 0.000000287 0.000000114 0.000000183 43 1 0.000000197 -0.000000097 0.000000011 44 1 -0.000000044 -0.000000148 0.000000022 45 1 -0.000000191 -0.000000016 -0.000000017 46 1 0.000000329 -0.000000008 -0.000000118 47 1 0.000000242 -0.000000192 -0.000000260 48 1 0.000000370 -0.000000013 -0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000705 RMS 0.000000218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000461 RMS 0.000000112 Search for a local minimum. Step number 216 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 117 118 119 120 121 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 DE= -2.73D-11 DEPred=-7.14D-11 R= 3.82D-01 Trust test= 3.82D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00024 0.00123 0.00263 0.00327 Eigenvalues --- 0.00420 0.00492 0.00807 0.01019 0.01160 Eigenvalues --- 0.01339 0.01443 0.01587 0.01751 0.01822 Eigenvalues --- 0.01879 0.01903 0.01970 0.02009 0.02058 Eigenvalues --- 0.02153 0.02172 0.02195 0.02226 0.02247 Eigenvalues --- 0.02321 0.02392 0.02510 0.02602 0.02723 Eigenvalues --- 0.02797 0.03136 0.03501 0.03822 0.04579 Eigenvalues --- 0.04760 0.04852 0.05003 0.05257 0.05401 Eigenvalues --- 0.05478 0.05775 0.05997 0.06108 0.06913 Eigenvalues --- 0.07450 0.07879 0.08099 0.08769 0.11422 Eigenvalues --- 0.11745 0.12166 0.12804 0.13877 0.14217 Eigenvalues --- 0.14292 0.14776 0.14922 0.15015 0.15309 Eigenvalues --- 0.15440 0.15516 0.15828 0.15997 0.16315 Eigenvalues --- 0.16610 0.17976 0.18521 0.18732 0.19497 Eigenvalues --- 0.20045 0.20668 0.21245 0.21509 0.22025 Eigenvalues --- 0.22161 0.22412 0.22632 0.22934 0.23169 Eigenvalues --- 0.23342 0.23892 0.24440 0.25185 0.25382 Eigenvalues --- 0.26685 0.27456 0.28028 0.28891 0.29643 Eigenvalues --- 0.30412 0.30739 0.31729 0.32251 0.33032 Eigenvalues --- 0.33325 0.33685 0.33968 0.34531 0.35095 Eigenvalues --- 0.35299 0.35394 0.35590 0.35692 0.35790 Eigenvalues --- 0.36035 0.36074 0.36345 0.36669 0.36710 Eigenvalues --- 0.37313 0.37932 0.38250 0.38662 0.39644 Eigenvalues --- 0.39947 0.40922 0.41437 0.42056 0.43185 Eigenvalues --- 0.43468 0.44695 0.45897 0.46500 0.47641 Eigenvalues --- 0.48002 0.48756 0.49012 0.50299 0.51297 Eigenvalues --- 0.51428 0.52307 0.53361 0.55341 0.56286 Eigenvalues --- 0.62059 0.63645 1.26493 Eigenvalue 1 is 9.13D-07 Eigenvector: D76 D75 D74 D29 D70 1 0.44599 0.37772 0.23841 0.19816 -0.19195 D68 D64 D73 D66 D72 1 0.18587 0.17106 0.17014 0.16167 -0.13902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.56142039D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.39587. Iteration 1 RMS(Cart)= 0.00067429 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 -0.00000 0.00000 -0.00007 -0.00007 3.28305 R2 3.25236 -0.00000 0.00000 -0.00002 -0.00002 3.25234 R3 2.56799 0.00000 0.00000 -0.00001 -0.00001 2.56798 R4 2.53436 0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 -0.00000 0.00000 0.00002 0.00002 2.65097 R6 1.84004 0.00000 -0.00000 0.00001 0.00001 1.84006 R7 2.55414 0.00000 -0.00000 -0.00004 -0.00004 2.55410 R8 2.54570 0.00000 0.00000 0.00001 0.00001 2.54571 R9 2.72666 0.00000 -0.00000 0.00001 0.00001 2.72667 R10 2.48936 0.00000 0.00000 0.00001 0.00001 2.48937 R11 2.56826 0.00000 0.00000 -0.00003 -0.00003 2.56824 R12 2.48546 -0.00000 -0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 -0.00000 -0.00000 0.00003 0.00003 2.45424 R14 2.60921 -0.00000 -0.00000 -0.00004 -0.00004 2.60917 R15 2.18567 0.00000 -0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 0.00000 0.00000 -0.00002 -0.00002 2.04179 R17 2.04206 -0.00000 -0.00000 0.00000 0.00000 2.04206 R18 2.93059 0.00000 0.00000 0.00000 0.00000 2.93059 R19 2.06057 -0.00000 -0.00000 0.00004 0.00003 2.06061 R20 2.05881 -0.00000 -0.00000 -0.00000 -0.00000 2.05880 R21 2.95057 0.00000 -0.00000 0.00004 0.00004 2.95062 R22 2.87829 0.00000 0.00000 0.00002 0.00002 2.87830 R23 2.89797 0.00000 0.00000 0.00003 0.00003 2.89800 R24 2.84359 0.00000 0.00000 0.00002 0.00002 2.84361 R25 2.06386 0.00000 0.00000 -0.00001 -0.00001 2.06384 R26 2.06136 0.00000 -0.00000 0.00002 0.00002 2.06138 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 0.00000 0.00000 -0.00001 -0.00001 2.06257 R29 2.57710 -0.00000 -0.00000 0.00001 0.00001 2.57712 R30 2.03926 -0.00000 -0.00000 0.00000 0.00000 2.03927 R31 2.78286 -0.00000 0.00000 -0.00004 -0.00004 2.78282 R32 2.71120 0.00000 0.00000 -0.00006 -0.00006 2.71114 R33 2.64195 -0.00000 -0.00000 0.00000 -0.00000 2.64195 R34 2.64076 -0.00000 -0.00000 0.00002 0.00002 2.64078 R35 2.61441 -0.00000 0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 -0.00000 0.00000 -0.00001 -0.00001 2.04902 R37 2.64086 0.00000 0.00000 -0.00001 -0.00001 2.64085 R38 2.04821 0.00000 0.00000 -0.00001 -0.00001 2.04820 R39 2.63929 0.00000 0.00000 -0.00002 -0.00002 2.63927 R40 2.61617 -0.00000 -0.00000 -0.00001 -0.00001 2.61616 R41 2.04824 0.00000 0.00000 -0.00002 -0.00002 2.04822 R42 2.04645 -0.00000 -0.00000 -0.00001 -0.00001 2.04644 R43 2.62958 0.00000 0.00000 -0.00003 -0.00003 2.62954 R44 2.63054 0.00000 0.00000 0.00001 0.00001 2.63055 R45 2.61577 0.00000 0.00000 -0.00005 -0.00005 2.61572 R46 2.04317 0.00000 0.00000 -0.00003 -0.00003 2.04315 R47 2.61484 -0.00000 -0.00000 -0.00001 -0.00001 2.61483 R48 2.62515 -0.00000 -0.00000 0.00001 0.00001 2.62516 R49 2.04654 -0.00000 -0.00000 0.00001 0.00001 2.04655 R50 2.61111 -0.00000 -0.00000 -0.00000 -0.00000 2.61111 R51 2.04715 -0.00000 -0.00000 0.00001 0.00001 2.04716 A1 1.55983 -0.00000 -0.00000 -0.00001 -0.00001 1.55982 A2 1.87129 -0.00000 -0.00000 0.00000 0.00000 1.87130 A3 1.91139 0.00000 0.00000 -0.00002 -0.00002 1.91137 A4 2.10248 -0.00000 0.00000 -0.00002 -0.00002 2.10247 A5 2.26616 -0.00000 -0.00000 0.00003 0.00003 2.26618 A6 1.78736 -0.00000 -0.00000 0.00002 0.00002 1.78738 A7 1.78766 0.00000 -0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 -0.00000 0.00000 -0.00002 -0.00002 1.96258 A9 2.00995 0.00000 0.00000 -0.00001 -0.00001 2.00994 A10 2.12365 -0.00000 -0.00000 0.00000 0.00000 2.12365 A11 2.14956 -0.00000 -0.00000 0.00001 0.00001 2.14957 A12 1.92835 -0.00000 0.00000 0.00001 0.00001 1.92836 A13 2.14303 -0.00000 -0.00000 0.00001 0.00001 2.14304 A14 2.21180 0.00000 0.00000 -0.00002 -0.00002 2.21178 A15 1.95291 -0.00000 0.00000 -0.00005 -0.00005 1.95286 A16 1.91093 -0.00000 -0.00000 -0.00003 -0.00003 1.91090 A17 1.85398 0.00000 0.00000 -0.00001 -0.00001 1.85398 A18 1.92479 0.00000 -0.00000 0.00004 0.00004 1.92484 A19 1.91805 -0.00000 0.00000 0.00002 0.00002 1.91807 A20 1.90135 -0.00000 -0.00000 0.00003 0.00003 1.90138 A21 1.91807 -0.00000 0.00000 -0.00000 -0.00000 1.91807 A22 1.92542 0.00000 -0.00000 -0.00004 -0.00004 1.92538 A23 1.86601 -0.00000 0.00000 0.00003 0.00003 1.86604 A24 1.91940 0.00000 0.00000 0.00004 0.00004 1.91944 A25 1.90637 0.00000 -0.00000 0.00000 0.00000 1.90638 A26 1.92782 -0.00000 -0.00000 -0.00003 -0.00003 1.92779 A27 1.93838 -0.00000 0.00000 -0.00001 -0.00001 1.93837 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88523 0.00000 0.00000 -0.00003 -0.00003 1.88520 A30 1.91051 -0.00000 -0.00000 -0.00004 -0.00004 1.91046 A31 1.90815 0.00000 -0.00000 0.00006 0.00006 1.90821 A32 1.89248 -0.00000 -0.00000 0.00003 0.00003 1.89251 A33 1.91399 -0.00000 0.00000 -0.00004 -0.00004 1.91395 A34 1.93145 -0.00000 -0.00000 0.00003 0.00003 1.93148 A35 1.93000 -0.00000 -0.00000 0.00003 0.00003 1.93003 A36 1.90149 0.00000 0.00000 -0.00002 -0.00002 1.90148 A37 1.89358 0.00000 -0.00000 -0.00001 -0.00001 1.89357 A38 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A39 1.98376 -0.00000 -0.00000 0.00003 0.00003 1.98379 A40 2.13780 -0.00000 0.00000 -0.00002 -0.00002 2.13778 A41 2.16148 0.00000 -0.00000 -0.00000 -0.00000 2.16148 A42 1.92862 0.00000 0.00000 0.00001 0.00002 1.92863 A43 2.11514 -0.00000 -0.00000 0.00000 0.00000 2.11514 A44 2.23918 -0.00000 0.00000 -0.00002 -0.00001 2.23916 A45 1.98988 0.00000 -0.00000 -0.00001 -0.00001 1.98986 A46 2.08302 0.00000 0.00000 -0.00003 -0.00003 2.08299 A47 2.21023 -0.00000 -0.00000 0.00004 0.00004 2.21027 A48 2.11537 -0.00000 -0.00000 0.00001 0.00001 2.11538 A49 2.09193 0.00000 0.00000 -0.00000 -0.00000 2.09193 A50 2.07588 0.00000 -0.00000 -0.00001 -0.00001 2.07588 A51 2.10804 0.00000 0.00000 -0.00001 -0.00001 2.10803 A52 2.09622 0.00000 0.00000 0.00002 0.00002 2.09624 A53 2.07874 -0.00000 -0.00000 -0.00001 -0.00001 2.07873 A54 2.09142 -0.00000 -0.00000 0.00001 0.00001 2.09143 A55 2.10213 0.00000 0.00000 -0.00001 -0.00001 2.10212 A56 2.08959 0.00000 -0.00000 0.00000 0.00000 2.08960 A57 2.09402 0.00000 0.00000 -0.00002 -0.00002 2.09400 A58 2.09750 0.00000 -0.00000 0.00002 0.00002 2.09752 A59 2.09166 -0.00000 -0.00000 0.00001 0.00001 2.09167 A60 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A61 2.08973 -0.00000 -0.00000 0.00002 0.00002 2.08975 A62 2.10055 0.00000 0.00000 -0.00001 -0.00001 2.10054 A63 2.10640 0.00000 0.00000 0.00000 0.00000 2.10640 A64 2.08099 0.00000 0.00000 0.00001 0.00001 2.08101 A65 2.09578 -0.00000 -0.00000 -0.00001 -0.00001 2.09576 A66 2.10508 -0.00000 0.00000 0.00001 0.00001 2.10509 A67 2.13234 0.00000 0.00000 -0.00002 -0.00002 2.13233 A68 2.04530 -0.00000 -0.00000 0.00000 0.00000 2.04530 A69 2.09118 -0.00000 0.00000 0.00000 0.00000 2.09118 A70 2.09001 0.00000 0.00000 0.00001 0.00001 2.09001 A71 2.10194 0.00000 -0.00000 -0.00001 -0.00001 2.10193 A72 2.07174 -0.00000 -0.00000 0.00000 0.00000 2.07174 A73 2.07411 0.00000 0.00000 -0.00002 -0.00002 2.07408 A74 2.13734 -0.00000 -0.00000 0.00002 0.00002 2.13736 A75 2.06441 0.00000 0.00000 -0.00001 -0.00001 2.06440 A76 2.09257 -0.00000 -0.00000 0.00001 0.00001 2.09258 A77 2.12621 -0.00000 0.00000 -0.00000 -0.00000 2.12621 A78 2.07805 0.00000 0.00000 -0.00001 -0.00001 2.07804 A79 2.12719 0.00000 0.00000 -0.00001 -0.00001 2.12717 A80 2.07795 -0.00000 -0.00000 0.00002 0.00002 2.07797 A81 2.07980 -0.00000 0.00000 0.00002 0.00002 2.07982 A82 2.05327 0.00000 -0.00000 -0.00001 -0.00001 2.05325 A83 2.15009 0.00000 0.00000 -0.00001 -0.00001 2.15008 A84 3.13950 -0.00000 -0.00000 0.00006 0.00005 3.13956 A85 3.14453 0.00000 0.00000 -0.00007 -0.00007 3.14446 D1 -0.00088 -0.00000 0.00000 0.00001 0.00001 -0.00087 D2 3.12333 -0.00000 -0.00000 0.00013 0.00013 3.12346 D3 0.00786 0.00000 -0.00000 -0.00002 -0.00002 0.00784 D4 -3.11158 0.00000 -0.00000 -0.00008 -0.00008 -3.11166 D5 1.15828 -0.00000 -0.00000 -0.00003 -0.00003 1.15825 D6 -0.96101 -0.00000 -0.00000 -0.00005 -0.00006 -0.96106 D7 -3.05787 0.00000 -0.00000 -0.00001 -0.00002 -3.05789 D8 0.00897 -0.00000 -0.00000 -0.00003 -0.00003 0.00894 D9 3.07335 -0.00000 0.00000 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0.00000 0.00000 -0.00007 -0.00007 0.00929 D84 -3.13739 -0.00000 -0.00000 0.00001 0.00001 -3.13738 D85 0.00666 -0.00000 -0.00000 0.00006 0.00005 0.00672 D86 3.13845 0.00000 -0.00000 0.00005 0.00005 3.13850 D87 -3.11429 -0.00000 -0.00000 0.00007 0.00007 -3.11423 D88 0.01749 -0.00000 -0.00000 0.00006 0.00006 0.01756 D89 3.14112 0.00000 0.00000 -0.00007 -0.00007 3.14104 D90 0.00250 0.00000 0.00000 -0.00008 -0.00008 0.00243 D91 0.00926 0.00000 -0.00000 -0.00007 -0.00007 0.00919 D92 -3.12936 -0.00000 0.00000 -0.00007 -0.00007 -3.12943 D93 3.13895 -0.00000 0.00000 0.00002 0.00002 3.13898 D94 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D95 -0.00562 -0.00000 0.00000 0.00002 0.00003 -0.00560 D96 3.13755 -0.00000 0.00000 0.00000 0.00000 3.13755 D97 -0.00038 -0.00000 -0.00000 0.00005 0.00005 -0.00033 D98 -3.13678 0.00000 0.00000 -0.00004 -0.00003 -3.13681 D99 3.13962 -0.00000 -0.00000 0.00007 0.00007 3.13969 D100 0.00323 0.00000 0.00000 -0.00001 -0.00001 0.00322 D101 -3.11103 -0.00000 -0.00000 0.00001 0.00000 -3.11103 D102 0.01925 -0.00000 -0.00000 -0.00000 -0.00001 0.01924 D103 -0.00133 -0.00000 0.00000 -0.00006 -0.00006 -0.00138 D104 3.12895 0.00000 0.00000 -0.00007 -0.00007 3.12888 D105 -0.02425 0.00000 0.00000 -0.00001 -0.00001 -0.02425 D106 3.10847 0.00000 0.00000 -0.00002 -0.00002 3.10846 D107 -3.13342 -0.00000 -0.00000 0.00006 0.00005 -3.13336 D108 -0.00070 0.00000 -0.00000 0.00004 0.00004 -0.00066 D109 -3.14079 0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D110 0.00246 -0.00000 -0.00000 0.00004 0.00004 0.00250 D111 0.01220 0.00000 -0.00000 0.00001 0.00001 0.01221 D112 -3.12774 -0.00000 -0.00000 0.00005 0.00005 -3.12769 D113 -3.14142 -0.00000 -0.00000 0.00004 0.00003 -3.14138 D114 -0.00177 -0.00000 0.00000 0.00003 0.00003 -0.00174 D115 -0.00148 0.00000 0.00000 -0.00001 -0.00001 -0.00149 D116 3.13816 0.00000 0.00000 -0.00001 -0.00001 3.13815 D117 -0.00055 -0.00000 0.00000 -0.00001 -0.00001 -0.00056 D118 3.14123 0.00000 0.00000 -0.00001 -0.00001 3.14121 D119 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D120 0.00162 -0.00000 -0.00000 -0.00001 -0.00001 0.00161 D121 3.13450 0.00000 0.00000 -0.00002 -0.00002 3.13448 D122 0.00165 -0.00000 -0.00000 -0.00001 -0.00001 0.00164 D123 -0.00727 0.00000 0.00000 -0.00002 -0.00001 -0.00729 D124 -3.14012 -0.00000 -0.00000 -0.00001 -0.00001 -3.14012 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.003678 0.000006 NO RMS Displacement 0.000674 0.000004 NO Predicted change in Energy=-2.207705D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003989 7.876081 6.630780 2 9 0 -2.036990 10.799204 2.860318 3 9 0 2.341747 9.517277 -0.057656 4 8 0 1.068246 8.393541 4.422196 5 7 0 1.132915 11.115463 5.112725 6 7 0 2.112068 10.808590 5.992403 7 7 0 2.807116 12.408929 4.556949 8 7 0 -0.505795 7.375262 6.474888 9 7 0 3.790378 4.384506 12.018077 10 6 0 3.088728 11.610285 5.619912 11 6 0 1.572257 12.064277 4.263318 12 6 0 -0.112320 10.386586 5.120590 13 6 0 -0.073962 9.166143 4.164540 14 6 0 -1.363503 8.304887 4.346985 15 6 0 -1.347539 7.085049 3.417716 16 6 0 -1.492767 7.846162 5.774293 17 6 0 -2.215944 7.206092 8.006338 18 6 0 -0.890428 7.012832 7.750456 19 6 0 3.003533 4.833268 11.298893 20 6 0 0.112239 6.461299 8.677295 21 6 0 -0.129741 6.399123 10.052848 22 6 0 0.812034 5.864745 10.913968 23 6 0 2.024391 5.387434 10.408683 24 6 0 2.280549 5.454848 9.037387 25 6 0 1.330557 5.987825 8.182960 26 6 0 0.038650 9.658084 2.727444 27 6 0 1.154795 9.346367 1.957178 28 6 0 1.256876 9.832322 0.665131 29 6 0 0.282996 10.631781 0.093226 30 6 0 -0.835753 10.951173 0.852305 31 6 0 -0.934653 10.461960 2.140749 32 1 0 4.038006 11.625779 6.135703 33 1 0 0.962923 12.462090 3.464459 34 1 0 0.964369 8.013620 5.312697 35 1 0 -2.225006 8.931502 4.106288 36 1 0 -2.763823 6.975047 8.906879 37 1 0 -1.055626 6.789430 10.460389 38 1 0 0.619889 5.821869 11.979799 39 1 0 3.222974 5.087578 8.647871 40 1 0 1.524584 6.037323 7.118705 41 1 0 1.941747 8.734551 2.375928 42 1 0 0.407005 10.991875 -0.920587 43 1 0 -1.632957 11.572740 0.462843 44 1 0 -0.927669 11.056502 4.845913 45 1 0 -0.261467 10.049845 6.145924 46 1 0 -0.450043 6.493620 3.603814 47 1 0 -2.226272 6.459220 3.588052 48 1 0 -1.344681 7.399020 2.372388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867866 0.000000 3 F 8.718119 5.415833 0.000000 4 O 4.661407 4.227194 4.790998 0.000000 5 N 5.469192 3.901494 5.545117 2.808892 0.000000 6 N 5.931372 5.198531 6.190594 3.063916 1.351571 7 N 7.656137 5.379139 5.465602 4.377804 2.187439 8 N 2.552664 5.208940 7.441160 2.779936 4.304644 9 N 9.347593 12.608375 13.201030 9.009982 10.002589 10 C 7.217156 5.877602 6.097003 3.983003 2.080215 11 C 6.639871 4.073756 5.074460 3.708581 1.347131 12 C 4.116438 2.997239 5.795893 2.419446 1.442891 13 C 4.041245 2.867292 4.877077 1.402833 2.481019 14 C 2.844431 2.980836 5.882145 2.434527 3.836379 15 C 3.700451 3.818506 5.621812 2.925260 5.026922 16 C 1.737314 4.184244 7.176890 2.947300 4.245022 17 C 1.721064 6.278853 9.546838 5.004200 5.905170 18 C 2.542836 6.290045 8.813955 4.101229 5.280447 19 C 8.193919 11.498209 12.302402 7.981844 9.012982 20 C 3.987570 7.567948 9.518880 4.770051 5.950562 21 C 4.706725 8.644698 10.865240 6.092382 6.945716 22 C 6.078915 9.865450 11.664371 6.971625 7.831183 23 C 6.763914 10.137056 11.256135 6.766752 7.851893 24 C 6.291301 9.239019 9.961269 5.604069 6.983022 25 C 4.976250 7.925923 9.021490 4.472094 5.979806 26 C 5.260154 2.372360 3.616748 2.351876 3.001822 27 C 6.426491 3.621311 2.344701 2.644178 3.617687 28 C 7.587544 4.074710 1.341127 4.027556 4.630649 29 C 7.819064 3.614853 2.345920 4.936225 5.113872 30 C 6.895521 2.344820 3.602859 4.786524 4.696150 31 C 5.579364 1.358919 4.057118 3.673549 3.678933 32 H 7.993437 6.951040 6.758756 4.712000 3.121932 33 H 6.840575 3.482766 4.793577 4.181082 2.135201 34 H 4.183793 4.773028 5.744462 0.973716 3.112849 35 H 2.844958 2.253021 6.207802 3.351822 4.130162 36 H 2.459710 7.191201 10.625096 6.067064 6.835439 37 H 4.432024 8.648840 11.384751 6.598771 7.218156 38 H 6.779697 10.723703 12.709097 7.995742 8.685737 39 H 7.114737 9.684300 9.807395 5.781745 7.293902 40 H 4.911932 7.313972 8.017356 3.609871 5.474017 41 H 6.580353 4.508634 2.587468 2.250889 3.716586 42 H 8.852468 4.506160 2.581146 5.977784 6.078081 43 H 7.320415 2.551370 4.504900 5.751546 5.429600 44 H 4.196657 2.288970 6.091247 3.354784 2.078623 45 H 3.532953 3.809098 6.748686 2.735456 2.036503 46 H 4.194802 4.648574 5.508444 2.566057 5.113120 47 H 3.445364 4.404644 6.596188 3.910402 5.940485 48 H 4.595083 3.504086 4.897130 3.318584 5.240218 6 7 8 9 10 6 N 0.000000 7 N 2.259359 0.000000 8 N 4.344392 6.323897 0.000000 9 N 8.966289 11.001209 7.624216 0.000000 10 C 1.317319 1.359054 5.620232 9.676813 0.000000 11 C 2.204059 1.315249 5.585356 11.137110 2.084739 12 C 2.426118 3.595924 3.325209 9.941396 3.463159 13 C 3.288988 4.355486 2.954902 9.973727 4.253769 14 C 4.588630 5.855025 2.475446 10.038801 5.689321 15 C 5.697600 6.848555 3.184188 10.375805 6.708792 16 C 4.671016 6.386687 1.298727 8.881414 5.931488 17 C 5.980436 8.012423 2.301862 7.754438 7.295992 18 C 5.149127 7.279298 1.380714 6.857889 6.442785 19 C 8.041021 10.143126 6.484454 1.156607 8.842287 20 C 5.486976 7.721005 2.463309 5.385406 6.687237 21 C 6.399713 8.657240 3.727743 4.825779 7.560799 22 C 7.096020 9.339078 4.870705 3.504383 8.137665 23 C 6.992865 9.173704 5.082130 2.591278 7.923952 24 C 6.161402 8.289200 4.244774 3.508522 7.086727 25 C 5.352483 7.520555 2.866126 4.830060 6.424363 26 C 4.035181 4.310295 4.421655 11.322630 4.634699 27 C 4.397443 4.343761 5.201203 11.523370 4.720280 28 C 5.483090 4.918170 6.549613 12.844716 5.573750 29 C 6.178758 5.427178 7.207823 13.911587 6.274860 30 C 5.927106 5.396289 6.671540 13.754878 6.210158 31 C 4.923200 4.861023 5.338200 12.522898 5.441583 32 H 2.097038 2.149623 6.231218 9.332721 1.080467 33 H 3.231887 2.144157 6.090619 12.099845 3.144932 34 H 3.096946 4.825517 1.979791 8.131354 4.188471 35 H 5.088330 6.133339 3.314790 10.929612 6.140253 36 H 6.853068 8.915399 3.342670 7.703766 8.157325 37 H 6.793441 9.019432 4.065677 5.629726 7.990402 38 H 7.933656 10.162284 5.829600 3.481304 8.947016 39 H 6.404343 8.397068 4.884575 3.489204 7.192515 40 H 4.937478 6.986046 2.515357 5.645306 5.979200 41 H 4.172474 4.359675 4.963830 10.738313 4.484289 42 H 7.122518 6.145891 8.282882 14.916888 7.095928 43 H 6.721992 6.097144 7.418491 14.649461 6.992216 44 H 3.258205 3.982610 4.047600 10.872693 4.127614 45 H 2.496584 4.184056 2.705791 9.110198 3.733025 46 H 5.557764 6.819709 3.003908 9.655535 6.539710 47 H 6.596902 7.853203 3.483245 10.562663 7.675360 48 H 6.056302 6.863594 4.187457 11.335583 6.923604 11 12 13 14 15 11 C 0.000000 12 C 2.527323 0.000000 13 C 3.334513 1.550801 0.000000 14 C 4.770608 2.548999 1.561398 0.000000 15 C 5.833777 3.914804 2.551606 1.533558 0.000000 16 C 5.428620 2.964240 2.519259 1.504775 2.480693 17 C 7.208511 4.782083 4.815527 3.914699 4.671641 18 C 6.613776 4.347857 4.261708 3.671078 4.357384 19 C 10.189963 8.872390 8.896279 8.913594 9.279832 20 C 7.280674 5.301741 5.264581 4.932364 5.493923 21 C 8.277042 6.342502 6.506281 6.140927 6.780745 22 C 9.123775 7.407071 7.565646 7.335702 7.895992 23 C 9.085712 7.584259 7.594146 7.532167 7.945151 24 C 8.184006 6.737148 6.562170 6.587997 6.884858 25 C 7.235003 5.550595 5.312446 5.228904 5.575270 26 C 3.240466 2.506123 1.523132 2.533789 3.003082 27 C 3.588814 3.562978 2.532740 3.624595 3.675378 28 C 4.245943 4.693934 3.802734 4.770272 4.680514 29 C 4.593899 5.048840 4.341787 5.120534 5.127396 30 C 4.321172 4.365818 3.838952 4.415217 4.667995 31 C 3.654766 3.092146 2.552579 3.115181 3.633820 32 H 3.126983 4.448737 5.181079 6.588182 7.550482 33 H 1.080611 2.864723 3.525409 4.844941 5.852605 34 H 4.228303 2.612878 1.929949 2.537011 3.130193 35 H 4.925256 2.758536 2.164588 1.092140 2.157190 36 H 8.140302 5.745003 5.875886 4.951970 5.669998 37 H 8.551810 6.507135 6.800746 6.305958 7.054916 38 H 9.970894 8.271730 8.529002 8.267954 8.875565 39 H 8.403779 7.186472 6.899619 7.062894 7.227309 40 H 6.669309 5.058459 4.590420 4.600578 4.800430 41 H 3.845236 3.805467 2.729192 3.872255 3.824340 42 H 5.420399 6.093594 5.424310 6.172675 6.096112 43 H 4.995860 5.041221 4.682386 5.083113 5.380717 44 H 2.757655 1.090426 2.183241 2.830242 4.241282 45 H 3.311297 1.089472 2.177606 2.737799 4.172850 46 H 5.962957 4.191640 2.756488 2.160416 1.090834 47 H 6.804518 4.716107 3.506025 2.174128 1.092176 48 H 5.817969 4.242273 2.819443 2.172552 1.091465 16 17 18 19 20 16 C 0.000000 17 C 2.432015 0.000000 18 C 2.227659 1.363751 0.000000 19 C 7.734044 6.611668 5.701302 0.000000 20 C 3.594622 2.534825 1.472604 4.228810 0.000000 21 C 4.717816 3.031773 2.501259 3.717786 1.398058 22 C 5.971128 4.407060 3.771511 2.452505 2.418325 23 C 6.316115 5.201848 4.266646 1.434675 2.794139 24 C 5.532095 4.934407 3.760133 2.454277 2.417473 25 C 4.150451 3.754070 2.484044 3.720335 1.397442 26 C 3.861553 6.241969 5.752494 10.273223 6.754671 27 C 4.881656 7.248103 6.571939 10.538193 7.387186 28 C 6.132610 8.535273 7.922264 11.879320 8.767484 29 C 6.571723 8.977605 8.550256 12.907015 9.545068 30 C 5.856512 8.192115 7.943425 12.700397 9.071281 31 C 4.511822 6.829898 6.585381 11.448278 7.734837 32 H 6.708619 7.883197 6.940905 8.594583 6.967295 33 H 5.715990 7.639331 7.176287 11.123909 7.994174 34 H 2.505719 4.245255 3.222501 7.078656 3.802151 35 H 2.120467 4.264681 4.329243 9.791154 5.697256 36 H 3.491063 1.079133 2.201897 6.600859 2.930594 37 H 4.823615 2.746327 2.724140 4.583278 2.156618 38 H 6.860712 5.074093 4.646159 2.668843 3.401927 39 H 6.172961 5.872095 4.629475 2.672217 3.400684 40 H 3.766131 4.018142 2.680114 4.594672 2.145618 41 H 4.912638 7.164084 6.314355 9.796259 6.944207 42 H 7.637150 10.044999 9.628244 13.927888 10.617549 43 H 6.489881 8.735663 8.628639 13.577095 9.831062 44 H 3.389323 5.145250 4.978857 9.788970 6.072627 45 H 2.551554 3.920210 3.491928 8.026580 4.407399 46 H 2.761815 4.796690 4.202161 8.596406 5.104647 47 H 2.690964 4.480979 4.406424 9.457888 5.600807 48 H 3.434359 5.704183 5.411016 10.255366 6.538638 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406328 1.397479 0.000000 24 C 2.780704 2.417872 1.396644 0.000000 25 C 2.407928 2.782521 2.407430 1.384412 0.000000 26 C 8.019397 9.055756 9.010164 7.906244 6.700931 27 C 8.710692 9.615782 9.373222 8.157242 7.076090 28 C 10.091521 10.999010 10.736989 9.502887 8.444130 29 C 10.829581 11.836088 11.702320 10.525630 9.386560 30 C 10.289296 11.394034 11.421908 10.340043 9.114067 31 C 8.930612 10.057568 10.142262 9.108914 7.852220 32 H 7.748037 8.150351 7.824957 7.041933 6.580887 33 H 9.019998 9.952031 9.969941 9.049592 8.019695 34 H 5.125691 6.001259 5.830058 4.706693 3.532187 35 H 6.794458 8.060590 8.386774 7.530132 6.158450 36 H 2.929731 4.248285 5.263357 5.270078 4.273478 37 H 1.084294 2.132823 3.384490 3.864726 3.394573 38 H 2.146696 1.083860 2.151688 3.398570 3.866339 39 H 3.864558 3.398797 2.151041 1.083871 2.146586 40 H 3.387756 3.865428 3.390593 2.142919 1.082929 41 H 8.287363 9.078004 8.702596 7.432784 6.452881 42 H 11.907886 12.903805 12.742765 11.546864 10.429191 43 H 10.999736 12.156694 12.270043 11.236857 9.978672 44 H 7.031362 8.173261 8.473335 7.696730 6.475103 45 H 5.348755 6.434416 6.718210 5.994698 4.814983 46 H 6.457675 7.444909 7.324802 6.169189 4.939123 47 H 6.796517 7.953223 8.107890 7.142511 5.829788 48 H 7.839983 8.942260 8.943107 7.832261 6.550657 26 27 28 29 30 26 C 0.000000 27 C 1.391495 0.000000 28 C 2.401576 1.384182 0.000000 29 C 2.819024 2.426240 1.383709 0.000000 30 C 2.439837 2.785396 2.380327 1.389177 0.000000 31 C 1.392029 2.375719 2.716006 2.388275 1.381738 32 H 5.610963 5.564952 6.393617 7.183291 7.219620 33 H 3.043012 3.466474 3.852055 3.895837 3.513041 34 H 3.200742 3.615520 4.999311 5.878938 5.636023 35 H 2.748322 4.026642 4.977604 5.028488 4.074003 36 H 7.296435 8.323285 9.605023 10.016751 9.187122 37 H 8.320159 9.150327 10.514463 11.137039 10.473000 38 H 10.032968 10.637722 12.021281 12.827290 12.338953 39 H 8.129016 8.196342 9.492222 10.609600 10.565314 40 H 5.882268 6.142302 7.491482 8.485749 8.305714 41 H 2.144355 1.081187 2.144989 3.400246 3.866439 42 H 3.901642 3.398296 2.140407 1.082987 2.165468 43 H 3.404203 3.867989 3.379513 2.166309 1.083310 44 H 2.716110 3.950444 4.873375 4.922817 3.996054 45 H 3.453918 4.477306 5.691377 6.104936 5.400425 46 H 3.319740 3.664025 4.764070 5.475943 5.252557 47 H 4.012885 4.735714 5.661590 5.993371 5.440174 48 H 2.672647 3.195613 3.950163 4.277226 3.897108 31 32 33 34 35 31 C 0.000000 32 H 6.483939 0.000000 33 H 3.058353 4.158256 0.000000 34 H 4.434174 4.813759 4.817143 0.000000 35 H 2.805469 7.113577 4.799989 3.531294 0.000000 36 H 7.828470 8.693308 8.579990 5.281685 5.211882 37 H 9.094972 8.248531 9.230203 5.663723 6.806652 38 H 10.988810 8.917530 10.803759 7.026570 8.930588 39 H 9.408107 7.051478 9.292955 4.978595 8.067355 40 H 7.099669 6.205999 7.412598 2.735189 5.613408 41 H 3.363470 5.185500 4.004691 3.177990 4.516057 42 H 3.384174 7.960982 4.658241 6.930691 6.036729 43 H 2.129984 8.021470 4.066847 6.552444 4.538872 44 H 2.769736 5.161935 2.731013 3.613423 2.597259 45 H 4.082210 4.579208 3.808978 2.518562 3.044058 46 H 4.257126 7.272696 6.135025 2.689096 3.057162 47 H 4.448021 8.510290 6.798580 3.945979 2.526014 48 H 3.098932 7.810337 5.670303 3.788781 2.475860 36 37 38 39 40 36 H 0.000000 37 H 2.316416 0.000000 38 H 4.714039 2.460108 0.000000 39 H 6.282624 4.948530 4.291501 0.000000 40 H 4.739971 4.288357 4.949255 2.474852 0.000000 41 H 8.239634 8.838905 10.122517 7.367443 5.472019 42 H 11.080079 12.219920 13.899432 11.590763 9.509299 43 H 9.680878 11.097941 13.068593 11.516601 9.214739 44 H 6.043276 7.053128 8.982686 8.204315 6.030861 45 H 4.831050 5.465858 7.258558 6.559357 4.498513 46 H 5.805846 6.889619 8.470722 6.396133 4.057316 47 H 5.370751 6.979145 8.884158 7.561578 5.168407 48 H 6.700245 8.116089 9.932234 8.098637 5.710904 41 42 43 44 45 41 H 0.000000 42 H 4.279948 0.000000 43 H 4.949114 2.532336 0.000000 44 H 4.441378 5.919295 4.469366 0.000000 45 H 4.560375 7.160297 6.041325 1.774038 0.000000 46 H 3.500019 6.437315 6.087893 4.752981 4.375456 47 H 4.900894 6.914255 6.022212 4.939998 4.826567 48 H 3.547431 5.178870 4.598849 4.435019 4.737066 46 47 48 46 H 0.000000 47 H 1.776632 0.000000 48 H 1.771027 1.771514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338090 0.0735505 0.0655844 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1792750950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.1381676888 Hartrees. 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-44707.chk" B after Tr= 0.000227 -0.000223 0.000294 Rot= 1.000000 0.000009 0.000000 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827036 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004810 -0.000002676 0.000005911 2 9 -0.000001121 -0.000001405 0.000003637 3 9 0.000003965 -0.000002418 -0.000001234 4 8 -0.000002107 0.000004884 -0.000003477 5 7 -0.000002033 0.000009811 -0.000005556 6 7 0.000015787 -0.000008840 0.000013552 7 7 -0.000005321 0.000006504 -0.000004005 8 7 -0.000016267 0.000008438 -0.000023217 9 7 -0.000000941 -0.000002398 0.000003139 10 6 -0.000010724 -0.000003592 0.000008709 11 6 -0.000006805 0.000002237 -0.000008317 12 6 -0.000001870 0.000011453 -0.000006019 13 6 -0.000007615 -0.000017792 0.000000027 14 6 0.000011594 -0.000007629 0.000000845 15 6 0.000007908 0.000000536 0.000006522 16 6 0.000022171 0.000010802 -0.000011552 17 6 0.000001771 -0.000009027 0.000011558 18 6 -0.000011262 0.000012905 0.000006055 19 6 0.000019824 -0.000006425 0.000008271 20 6 0.000010544 -0.000011579 0.000003495 21 6 0.000005986 -0.000002865 -0.000001525 22 6 -0.000006152 0.000004850 -0.000003729 23 6 -0.000013867 0.000000870 -0.000002059 24 6 -0.000004125 0.000002996 -0.000005896 25 6 -0.000004634 0.000005645 0.000004392 26 6 -0.000012635 0.000009487 0.000016211 27 6 0.000001314 -0.000007225 0.000009660 28 6 0.000008143 0.000009634 -0.000022306 29 6 -0.000010387 0.000004571 0.000000630 30 6 0.000002858 0.000000432 -0.000006206 31 6 0.000003608 -0.000001161 -0.000003322 32 1 0.000007753 -0.000002394 0.000002138 33 1 0.000000199 -0.000003931 -0.000001298 34 1 -0.000002223 0.000007408 -0.000004668 35 1 -0.000005442 -0.000003287 -0.000000291 36 1 -0.000001218 -0.000000423 -0.000002440 37 1 -0.000004309 -0.000000943 0.000000993 38 1 0.000000103 0.000001420 0.000005224 39 1 0.000005341 -0.000002891 -0.000000536 40 1 -0.000001421 -0.000001451 -0.000000614 41 1 0.000006811 -0.000007526 0.000004685 42 1 0.000000947 -0.000001218 0.000003002 43 1 0.000002682 -0.000002969 0.000003440 44 1 0.000006207 -0.000011680 0.000002458 45 1 -0.000002303 -0.000000047 -0.000000740 46 1 -0.000005100 0.000003239 -0.000003699 47 1 -0.000000583 0.000002690 0.000001438 48 1 -0.000000241 0.000002977 -0.000003281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023217 RMS 0.000007309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023490 RMS 0.000004809 Search for a local minimum. Step number 217 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 118 119 120 121 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 DE= 1.71D-08 DEPred=-2.21D-10 R=-7.76D+01 Trust test=-7.76D+01 RLast= 1.52D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00001 0.00141 0.00258 0.00301 0.00334 Eigenvalues --- 0.00420 0.00435 0.00880 0.00953 0.01197 Eigenvalues --- 0.01366 0.01562 0.01695 0.01801 0.01838 Eigenvalues --- 0.01857 0.01930 0.02024 0.02063 0.02122 Eigenvalues --- 0.02167 0.02191 0.02219 0.02245 0.02320 Eigenvalues --- 0.02337 0.02404 0.02511 0.02628 0.02702 Eigenvalues --- 0.02829 0.03100 0.03544 0.04035 0.04613 Eigenvalues --- 0.04729 0.04848 0.05050 0.05219 0.05499 Eigenvalues --- 0.05549 0.05827 0.05876 0.06321 0.06595 Eigenvalues --- 0.07338 0.07953 0.08300 0.08923 0.11456 Eigenvalues --- 0.11790 0.12353 0.13262 0.13588 0.14246 Eigenvalues --- 0.14381 0.14851 0.14989 0.15209 0.15321 Eigenvalues --- 0.15418 0.15539 0.15825 0.16059 0.16226 Eigenvalues --- 0.16723 0.17987 0.18554 0.18793 0.19580 Eigenvalues --- 0.19732 0.20722 0.21294 0.21721 0.22022 Eigenvalues --- 0.22145 0.22335 0.22467 0.22816 0.23062 Eigenvalues --- 0.23454 0.24049 0.24745 0.24963 0.25258 Eigenvalues --- 0.26436 0.27082 0.28592 0.28754 0.29956 Eigenvalues --- 0.30342 0.31287 0.32281 0.32833 0.32917 Eigenvalues --- 0.33765 0.33925 0.34400 0.35073 0.35092 Eigenvalues --- 0.35404 0.35503 0.35620 0.35776 0.35904 Eigenvalues --- 0.35993 0.36116 0.36413 0.36807 0.36900 Eigenvalues --- 0.37867 0.38049 0.38642 0.38808 0.39887 Eigenvalues --- 0.40271 0.41247 0.42081 0.42802 0.42930 Eigenvalues --- 0.44887 0.45254 0.45340 0.46792 0.47125 Eigenvalues --- 0.47953 0.48382 0.49264 0.50320 0.51004 Eigenvalues --- 0.51793 0.52230 0.53323 0.55521 0.56798 Eigenvalues --- 0.60892 0.63148 1.28716 Eigenvalue 1 is 6.83D-06 Eigenvector: D58 D57 D59 D55 D54 1 -0.23961 -0.23936 -0.23811 -0.20870 -0.20845 D56 D108 D61 D60 D62 1 -0.20721 -0.19939 -0.19625 -0.19600 -0.19476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-3.46294810D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08740 0.91260 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00072954 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28305 0.00001 0.00006 -0.00001 0.00006 3.28310 R2 3.25234 0.00000 0.00002 -0.00004 -0.00002 3.25232 R3 2.56798 0.00000 0.00001 0.00001 0.00002 2.56800 R4 2.53436 0.00000 0.00000 -0.00000 -0.00000 2.53436 R5 2.65097 -0.00001 -0.00002 -0.00004 -0.00006 2.65091 R6 1.84006 -0.00001 -0.00001 -0.00002 -0.00003 1.84003 R7 2.55410 0.00002 0.00004 0.00002 0.00005 2.55415 R8 2.54571 -0.00000 -0.00001 -0.00000 -0.00001 2.54570 R9 2.72667 -0.00000 -0.00001 0.00005 0.00004 2.72671 R10 2.48937 -0.00000 -0.00001 0.00002 0.00001 2.48938 R11 2.56824 0.00001 0.00002 -0.00001 0.00001 2.56825 R12 2.48546 -0.00000 0.00000 0.00002 0.00002 2.48549 R13 2.45424 -0.00001 -0.00003 0.00003 -0.00000 2.45424 R14 2.60917 0.00002 0.00004 0.00008 0.00011 2.60928 R15 2.18567 0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04179 0.00001 0.00002 -0.00000 0.00002 2.04180 R17 2.04206 -0.00000 -0.00000 -0.00001 -0.00002 2.04204 R18 2.93059 -0.00000 -0.00000 -0.00003 -0.00003 2.93056 R19 2.06061 -0.00001 -0.00003 0.00004 0.00000 2.06061 R20 2.05880 -0.00000 0.00000 0.00003 0.00003 2.05884 R21 2.95062 -0.00001 -0.00004 0.00003 -0.00001 2.95060 R22 2.87830 -0.00001 -0.00001 0.00001 -0.00000 2.87830 R23 2.89800 -0.00001 -0.00003 -0.00001 -0.00004 2.89797 R24 2.84361 -0.00000 -0.00002 0.00004 0.00002 2.84363 R25 2.06384 0.00000 0.00001 0.00000 0.00001 2.06385 R26 2.06138 -0.00001 -0.00002 0.00000 -0.00002 2.06136 R27 2.06391 -0.00000 -0.00000 -0.00004 -0.00005 2.06387 R28 2.06257 0.00000 0.00001 0.00001 0.00002 2.06259 R29 2.57712 -0.00000 -0.00001 -0.00001 -0.00002 2.57709 R30 2.03927 -0.00000 -0.00000 0.00001 0.00000 2.03927 R31 2.78282 0.00002 0.00003 -0.00000 0.00003 2.78285 R32 2.71114 0.00002 0.00005 0.00004 0.00009 2.71123 R33 2.64195 0.00000 0.00000 -0.00002 -0.00002 2.64193 R34 2.64078 -0.00001 -0.00002 -0.00001 -0.00003 2.64075 R35 2.61441 0.00000 0.00000 0.00000 0.00001 2.61441 R36 2.04902 0.00000 0.00001 0.00000 0.00001 2.04903 R37 2.64085 0.00001 0.00001 0.00001 0.00002 2.64087 R38 2.04820 0.00001 0.00001 0.00001 0.00003 2.04822 R39 2.63927 0.00001 0.00002 -0.00000 0.00001 2.63929 R40 2.61616 0.00000 0.00001 0.00001 0.00001 2.61617 R41 2.04822 0.00001 0.00001 0.00000 0.00001 2.04823 R42 2.04644 0.00000 0.00001 -0.00001 -0.00001 2.04643 R43 2.62954 0.00001 0.00003 -0.00004 -0.00001 2.62953 R44 2.63055 -0.00001 -0.00001 0.00001 -0.00000 2.63055 R45 2.61572 0.00002 0.00004 -0.00001 0.00003 2.61576 R46 2.04315 0.00001 0.00002 0.00001 0.00003 2.04318 R47 2.61483 0.00001 0.00001 -0.00002 -0.00001 2.61482 R48 2.62516 -0.00000 -0.00001 0.00000 -0.00001 2.62516 R49 2.04655 -0.00000 -0.00001 0.00000 -0.00000 2.04654 R50 2.61111 0.00000 0.00000 -0.00001 -0.00001 2.61110 R51 2.04716 -0.00000 -0.00001 0.00001 -0.00001 2.04715 A1 1.55982 0.00001 0.00001 0.00003 0.00005 1.55987 A2 1.87130 -0.00001 -0.00000 -0.00009 -0.00009 1.87121 A3 1.91137 0.00001 0.00001 -0.00000 0.00001 1.91139 A4 2.10247 0.00000 0.00001 0.00004 0.00006 2.10252 A5 2.26618 -0.00001 -0.00002 -0.00006 -0.00008 2.26610 A6 1.78738 -0.00001 -0.00002 0.00001 -0.00001 1.78737 A7 1.78766 0.00000 0.00000 0.00003 0.00003 1.78769 A8 1.96258 0.00001 0.00002 -0.00001 0.00001 1.96259 A9 2.00994 0.00000 0.00001 -0.00002 -0.00001 2.00993 A10 2.12365 -0.00000 -0.00000 0.00002 0.00001 2.12367 A11 2.14957 -0.00000 -0.00001 0.00001 -0.00000 2.14957 A12 1.92836 -0.00001 -0.00001 -0.00002 -0.00002 1.92834 A13 2.14304 0.00000 -0.00001 0.00002 0.00001 2.14305 A14 2.21178 0.00000 0.00002 -0.00000 0.00001 2.21180 A15 1.95286 0.00001 0.00005 0.00002 0.00007 1.95292 A16 1.91090 0.00000 0.00003 -0.00000 0.00002 1.91093 A17 1.85398 -0.00000 0.00001 0.00003 0.00004 1.85401 A18 1.92484 -0.00001 -0.00004 0.00001 -0.00003 1.92480 A19 1.91807 -0.00000 -0.00002 -0.00007 -0.00009 1.91798 A20 1.90138 0.00000 -0.00002 0.00002 -0.00001 1.90138 A21 1.91807 0.00000 0.00000 -0.00000 -0.00000 1.91807 A22 1.92538 0.00000 0.00004 0.00004 0.00007 1.92546 A23 1.86604 -0.00001 -0.00002 0.00000 -0.00002 1.86602 A24 1.91944 -0.00001 -0.00004 -0.00004 -0.00008 1.91937 A25 1.90638 0.00000 -0.00000 0.00001 0.00000 1.90638 A26 1.92779 0.00000 0.00003 -0.00000 0.00002 1.92782 A27 1.93837 -0.00000 0.00001 -0.00007 -0.00006 1.93831 A28 1.92829 -0.00000 -0.00000 -0.00001 -0.00001 1.92828 A29 1.88520 0.00000 0.00003 -0.00000 0.00002 1.88522 A30 1.91046 0.00000 0.00004 0.00002 0.00006 1.91053 A31 1.90821 -0.00000 -0.00005 0.00005 -0.00000 1.90820 A32 1.89251 -0.00000 -0.00002 0.00001 -0.00001 1.89249 A33 1.91395 0.00000 0.00004 0.00002 0.00006 1.91400 A34 1.93148 -0.00000 -0.00002 -0.00005 -0.00007 1.93140 A35 1.93003 -0.00000 -0.00003 0.00001 -0.00002 1.93001 A36 1.90148 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-0.00001 2.09142 A55 2.10212 0.00000 0.00001 0.00002 0.00002 2.10215 A56 2.08960 -0.00000 -0.00000 -0.00001 -0.00001 2.08958 A57 2.09400 0.00001 0.00002 0.00000 0.00002 2.09402 A58 2.09752 -0.00000 -0.00001 0.00001 -0.00000 2.09752 A59 2.09167 -0.00000 -0.00001 -0.00001 -0.00002 2.09164 A60 2.09290 0.00000 0.00000 0.00001 0.00001 2.09291 A61 2.08975 -0.00000 -0.00002 -0.00001 -0.00002 2.08973 A62 2.10054 0.00000 0.00001 0.00000 0.00001 2.10055 A63 2.10640 0.00000 -0.00000 0.00001 0.00000 2.10641 A64 2.08101 -0.00000 -0.00001 0.00001 0.00000 2.08101 A65 2.09576 -0.00000 0.00001 -0.00002 -0.00001 2.09576 A66 2.10509 -0.00000 -0.00001 -0.00002 -0.00003 2.10507 A67 2.13233 0.00000 0.00001 0.00001 0.00002 2.13235 A68 2.04530 0.00000 -0.00000 0.00000 0.00000 2.04531 A69 2.09118 -0.00000 -0.00000 -0.00000 -0.00001 2.09118 A70 2.09001 0.00000 -0.00001 0.00001 0.00001 2.09002 A71 2.10193 0.00000 0.00001 -0.00001 -0.00000 2.10193 A72 2.07174 0.00000 -0.00000 0.00000 0.00000 2.07174 A73 2.07408 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0.00012 -0.96095 D7 -3.05789 -0.00000 0.00001 0.00005 0.00006 -3.05782 D8 0.00894 0.00000 0.00003 0.00009 0.00012 0.00906 D9 3.07325 0.00000 0.00009 -0.00013 -0.00004 3.07321 D10 -0.01108 -0.00000 -0.00003 -0.00010 -0.00013 -0.01121 D11 3.13164 -0.00000 -0.00009 -0.00007 -0.00016 3.13149 D12 -3.06590 -0.00000 -0.00010 0.00015 0.00005 -3.06585 D13 0.07683 -0.00000 -0.00016 0.00017 0.00001 0.07685 D14 -1.59033 -0.00000 -0.00016 0.00025 0.00009 -1.59024 D15 2.55338 0.00000 -0.00016 0.00023 0.00007 2.55345 D16 0.50282 0.00000 -0.00015 0.00019 0.00004 0.50286 D17 1.45634 -0.00000 -0.00008 -0.00002 -0.00010 1.45624 D18 -0.68313 -0.00000 -0.00008 -0.00004 -0.00012 -0.68325 D19 -2.73369 -0.00000 -0.00007 -0.00008 -0.00015 -2.73384 D20 -0.00427 -0.00000 -0.00002 -0.00007 -0.00008 -0.00436 D21 3.13066 0.00000 0.00007 -0.00005 0.00002 3.13068 D22 -0.00208 0.00000 0.00000 0.00001 0.00001 -0.00206 D23 -3.13690 -0.00000 -0.00009 -0.00001 -0.00010 -3.13699 D24 0.00779 0.00000 0.00002 0.00005 0.00007 0.00786 D25 -3.13499 0.00000 0.00008 0.00002 0.00010 -3.13489 D26 -0.00636 0.00000 0.00000 0.00011 0.00011 -0.00625 D27 -3.13042 0.00000 0.00011 0.00012 0.00024 -3.13019 D28 0.01277 -0.00000 0.00001 -0.00008 -0.00007 0.01269 D29 -3.13966 -0.00000 -0.00020 -0.00013 -0.00033 -3.13999 D30 0.88824 -0.00000 0.00004 0.00003 0.00007 0.88831 D31 3.01110 0.00000 0.00006 0.00005 0.00011 3.01122 D32 -1.15376 0.00000 0.00007 0.00002 0.00009 -1.15366 D33 3.01975 -0.00000 0.00008 0.00004 0.00012 3.01988 D34 -1.14057 0.00000 0.00010 0.00006 0.00017 -1.14040 D35 0.97775 0.00000 0.00011 0.00003 0.00015 0.97790 D36 -1.16695 -0.00000 0.00002 0.00002 0.00004 -1.16690 D37 0.95591 -0.00000 0.00004 0.00005 0.00008 0.95600 D38 3.07424 0.00000 0.00005 0.00002 0.00006 3.07430 D39 -1.01731 -0.00000 -0.00011 -0.00008 -0.00019 -1.01750 D40 1.10615 0.00000 -0.00006 -0.00010 -0.00016 1.10600 D41 -3.10968 0.00000 -0.00007 -0.00009 -0.00016 -3.10984 D42 -3.13580 -0.00000 -0.00011 -0.00007 -0.00019 -3.13599 D43 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-1.11535 0.00000 -0.00010 0.00027 0.00017 -1.11518 D62 0.98222 -0.00000 -0.00014 0.00026 0.00013 0.98235 D63 2.39233 0.00000 -0.00011 0.00012 0.00001 2.39233 D64 -0.76830 -0.00000 -0.00023 0.00010 -0.00013 -0.76843 D65 -1.75100 0.00000 -0.00008 0.00004 -0.00003 -1.75103 D66 1.37156 -0.00000 -0.00019 0.00002 -0.00017 1.37139 D67 0.32944 -0.00000 -0.00013 0.00012 -0.00001 0.32943 D68 -2.83119 -0.00000 -0.00025 0.00010 -0.00015 -2.83134 D69 -0.01314 0.00000 -0.00001 0.00002 0.00000 -0.01314 D70 3.14022 0.00000 0.00021 0.00007 0.00028 3.14050 D71 3.10437 -0.00000 -0.00008 0.00001 -0.00007 3.10430 D72 -0.02545 0.00000 0.00014 0.00006 0.00021 -0.02525 D73 2.85405 0.00000 -0.00034 0.00027 -0.00007 2.85398 D74 -0.28844 0.00000 -0.00039 0.00020 -0.00019 -0.28863 D75 -0.29988 -0.00000 -0.00057 0.00021 -0.00036 -0.30024 D76 2.84082 -0.00000 -0.00063 0.00014 -0.00049 2.84033 D77 3.12819 -0.00000 -0.00007 -0.00008 -0.00016 3.12804 D78 -0.03426 -0.00000 -0.00006 -0.00006 -0.00012 -0.03438 D79 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D115 -0.00149 0.00000 0.00001 0.00016 0.00016 -0.00133 D116 3.13815 0.00000 0.00001 0.00005 0.00007 3.13822 D117 -0.00056 0.00000 0.00001 -0.00008 -0.00007 -0.00063 D118 3.14121 0.00000 0.00001 -0.00009 -0.00008 3.14113 D119 -3.14016 0.00000 0.00000 0.00002 0.00003 -3.14013 D120 0.00161 -0.00000 0.00001 0.00001 0.00002 0.00163 D121 3.13448 0.00000 0.00002 -0.00012 -0.00010 3.13438 D122 0.00164 -0.00000 0.00001 -0.00014 -0.00013 0.00151 D123 -0.00729 0.00000 0.00001 -0.00011 -0.00010 -0.00738 D124 -3.14012 -0.00000 0.00001 -0.00013 -0.00013 -3.14025 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.004516 0.000006 NO RMS Displacement 0.000730 0.000004 NO Predicted change in Energy=-1.732590D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003751 7.876479 6.631229 2 9 0 -2.036891 10.799174 2.859938 3 9 0 2.342181 9.516911 -0.057391 4 8 0 1.068391 8.394088 4.422547 5 7 0 1.132526 11.116278 5.112422 6 7 0 2.111819 10.809830 5.992137 7 7 0 2.806382 12.410016 4.556278 8 7 0 -0.505563 7.375725 6.475210 9 7 0 3.789767 4.382116 12.017796 10 6 0 3.088243 11.611728 5.619448 11 6 0 1.571610 12.064940 4.262718 12 6 0 -0.112536 10.387067 5.120381 13 6 0 -0.073905 9.166418 4.164632 14 6 0 -1.363376 8.305100 4.347230 15 6 0 -1.347286 7.085195 3.418083 16 6 0 -1.492561 7.846577 5.774623 17 6 0 -2.215693 7.206418 8.006734 18 6 0 -0.890192 7.013195 7.750815 19 6 0 3.003167 4.831494 11.298732 20 6 0 0.112430 6.461303 8.677518 21 6 0 -0.129463 6.399092 10.053074 22 6 0 0.812137 5.864229 10.914089 23 6 0 2.024249 5.386412 10.408666 24 6 0 2.280334 5.453897 9.037353 25 6 0 1.330510 5.987397 8.183053 26 6 0 0.038758 9.658032 2.727429 27 6 0 1.155051 9.346326 1.957383 28 6 0 1.257198 9.831987 0.665212 29 6 0 0.283217 10.631082 0.092982 30 6 0 -0.835609 10.950574 0.851897 31 6 0 -0.934526 10.461741 2.140481 32 1 0 4.037561 11.627578 6.135175 33 1 0 0.962195 12.462310 3.463711 34 1 0 0.964410 8.014355 5.313099 35 1 0 -2.224949 8.931604 4.106474 36 1 0 -2.763594 6.975262 8.907236 37 1 0 -1.055175 6.789735 10.460708 38 1 0 0.620053 5.821312 11.979942 39 1 0 3.222553 5.086191 8.647728 40 1 0 1.524461 6.036876 7.118786 41 1 0 1.942048 8.734692 2.376362 42 1 0 0.407267 10.990892 -0.920924 43 1 0 -1.632873 11.571929 0.462229 44 1 0 -0.928067 11.056698 4.845539 45 1 0 -0.261661 10.050444 6.145775 46 1 0 -0.449826 6.493762 3.604288 47 1 0 -2.226050 6.459448 3.588408 48 1 0 -1.344331 7.399100 2.372727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.868223 0.000000 3 F 8.718236 5.415836 0.000000 4 O 4.661388 4.227169 4.790941 0.000000 5 N 5.469173 3.901210 5.545107 2.808978 0.000000 6 N 5.931445 5.198324 6.190436 3.064010 1.351600 7 N 7.656109 5.378630 5.465481 4.377918 2.187429 8 N 2.552653 5.209142 7.441049 2.779896 4.304912 9 N 9.347598 12.609320 13.201204 9.010528 10.004702 10 C 7.217214 5.877256 6.096833 3.983162 2.080234 11 C 6.639802 4.073234 5.074404 3.708629 1.347127 12 C 4.116411 2.997094 5.795872 2.419406 1.442910 13 C 4.041292 2.867304 4.877069 1.402802 2.481075 14 C 2.844502 2.980951 5.882205 2.434560 3.836374 15 C 3.700582 3.818471 5.621773 2.925345 5.026916 16 C 1.737343 4.184437 7.176883 2.947262 4.245061 17 C 1.721056 6.279281 9.546869 5.004215 5.905474 18 C 2.542807 6.290408 8.813905 4.101254 5.280890 19 C 8.193936 11.499071 12.302503 7.982315 9.014890 20 C 3.987557 7.568418 9.518780 4.770147 5.951412 21 C 4.706722 8.645242 10.865143 6.092430 6.946546 22 C 6.078901 9.866103 11.664326 6.971798 7.832369 23 C 6.763894 10.137758 11.256130 6.767082 7.853454 24 C 6.291255 9.239636 9.961239 5.604459 6.984633 25 C 4.976204 7.926420 9.021412 4.472390 5.981086 26 C 5.260270 2.372358 3.616752 2.351834 3.001833 27 C 6.426579 3.621308 2.344716 2.644106 3.617666 28 C 7.587691 4.074714 1.341125 4.027502 4.630618 29 C 7.819250 3.614859 2.345916 4.936170 5.113856 30 C 6.895764 2.344830 3.602852 4.786478 4.696072 31 C 5.579613 1.358929 4.057112 3.673512 3.678798 32 H 7.993552 6.950711 6.758484 4.712167 3.121967 33 H 6.840448 3.482108 4.793527 4.181037 2.135196 34 H 4.183632 4.772947 5.744397 0.973700 3.112951 35 H 2.845032 2.253228 6.207982 3.351853 4.130057 36 H 2.459691 7.191677 10.625134 6.067093 6.835816 37 H 4.432028 8.649339 11.384635 6.598702 7.218668 38 H 6.779706 10.724409 12.709075 7.995900 8.686894 39 H 7.114692 9.684959 9.807417 5.782279 7.295790 40 H 4.911879 7.314403 8.017283 3.610285 5.475348 41 H 6.580376 4.508646 2.587495 2.250813 3.716626 42 H 8.852662 4.506171 2.581124 5.977722 6.078074 43 H 7.320671 2.551351 4.504904 5.751489 5.429489 44 H 4.196539 2.288759 6.091321 3.354737 2.078659 45 H 3.532824 3.809037 6.748624 2.735337 2.036560 46 H 4.194855 4.648591 5.508414 2.566275 5.113312 47 H 3.445512 4.404506 6.596110 3.910494 5.940431 48 H 4.595259 3.503929 4.897037 3.318583 5.240054 6 7 8 9 10 6 N 0.000000 7 N 2.259359 0.000000 8 N 4.344781 6.324189 0.000000 9 N 8.968812 11.004021 7.624423 0.000000 10 C 1.317324 1.359058 5.620631 9.679788 0.000000 11 C 2.204091 1.315262 5.585563 11.139446 2.084776 12 C 2.426198 3.595916 3.325389 9.942925 3.463213 13 C 3.289067 4.355498 2.954941 9.974452 4.253846 14 C 4.588722 5.854990 2.475455 10.039037 5.689397 15 C 5.697724 6.848515 3.184169 10.375501 6.708906 16 C 4.671160 6.386725 1.298725 8.881593 5.931628 17 C 5.980848 8.012759 2.301906 7.754409 7.296412 18 C 5.149704 7.279794 1.380774 6.857968 6.443383 19 C 8.043317 10.145610 6.484648 1.156605 8.844947 20 C 5.488034 7.721994 2.463381 5.385470 6.688358 21 C 6.400716 8.658242 3.727784 4.825836 7.561895 22 C 7.097447 9.340562 4.870790 3.504442 8.139265 23 C 6.994774 9.175685 5.082263 2.591325 7.926112 24 C 6.163421 8.291221 4.244906 3.508582 7.088983 25 C 5.354103 7.522083 2.866243 4.830128 6.426103 26 C 4.035162 4.310202 4.421659 11.323263 4.634658 27 C 4.397327 4.343655 5.201122 11.523759 4.720169 28 C 5.482944 4.917986 6.549552 12.845084 5.573567 29 C 6.178654 5.426967 7.207799 13.912105 6.274684 30 C 5.926989 5.395971 6.671590 13.755582 6.209934 31 C 4.923071 4.860682 5.338294 12.523663 5.441355 32 H 2.097058 2.149634 6.231681 9.336132 1.080476 33 H 3.231913 2.144169 6.090713 12.101945 3.144959 34 H 3.097147 4.825709 1.979690 8.131960 4.188748 35 H 5.088321 6.133185 3.314809 10.929944 6.140209 36 H 6.853566 8.915830 3.342727 7.703671 8.157841 37 H 6.794051 9.020059 4.065667 5.629798 7.991078 38 H 7.935017 10.163752 5.829691 3.481351 8.948563 39 H 6.406710 8.399498 4.884737 3.489243 7.195217 40 H 4.939172 6.987609 2.515493 5.645365 5.981004 41 H 4.172391 4.359714 4.963683 10.738540 4.484273 42 H 7.122407 6.145681 8.282843 14.917363 7.095740 43 H 6.721860 6.096770 7.418551 14.650242 6.991955 44 H 3.258303 3.982618 4.047703 10.874249 4.127680 45 H 2.496733 4.184132 2.705945 9.111786 3.733160 46 H 5.558083 6.819914 3.003858 9.655068 6.540059 47 H 6.597032 7.853114 3.483283 10.562194 7.675469 48 H 6.056251 6.863351 4.187416 11.335278 6.923521 11 12 13 14 15 11 C 0.000000 12 C 2.527289 0.000000 13 C 3.334482 1.550784 0.000000 14 C 4.770502 2.548912 1.561393 0.000000 15 C 5.833629 3.914688 2.551534 1.533539 0.000000 16 C 5.428591 2.964219 2.519254 1.504787 2.480743 17 C 7.208784 4.782346 4.815662 3.914781 4.671674 18 C 6.614184 4.348212 4.261854 3.671146 4.357371 19 C 10.192036 8.873783 8.896927 8.913810 9.279560 20 C 7.281512 5.302402 5.264837 4.932442 5.493785 21 C 8.277905 6.343161 6.506529 6.141014 6.780629 22 C 9.125040 7.407978 7.566022 7.335825 7.895819 23 C 9.087370 7.585405 7.594646 7.532314 7.944896 24 C 8.185678 6.738298 6.562671 6.588113 6.884545 25 C 7.236276 5.551526 5.312839 5.228986 5.575005 26 C 3.240363 2.506112 1.523132 2.533804 3.002934 27 C 3.588726 3.562930 2.532716 3.624637 3.675330 28 C 4.245819 4.693912 3.802731 4.770331 4.680439 29 C 4.593757 5.048852 4.341787 5.120556 5.127197 30 C 4.320905 4.365813 3.838961 4.415249 4.667791 31 C 3.654429 3.092094 2.552591 3.115246 3.633690 32 H 3.127026 4.448817 5.181167 6.588302 7.550656 33 H 1.080602 2.864652 3.525293 4.844717 5.852277 34 H 4.228384 2.612799 1.929850 2.536932 3.130234 35 H 4.925045 2.758382 2.164605 1.092145 2.157174 36 H 8.140662 5.745329 5.876043 4.952043 5.669992 37 H 8.552360 6.507569 6.800888 6.306023 7.054870 38 H 9.972157 8.272629 8.529384 8.268101 8.875430 39 H 8.405764 7.187787 6.900220 7.063031 7.226938 40 H 6.670600 5.059402 4.590842 4.600648 4.800115 41 H 3.845272 3.805430 2.729169 3.872299 3.824362 42 H 5.420278 6.093616 5.424308 6.172690 6.095893 43 H 4.995547 5.041201 4.682378 5.083113 5.380466 44 H 2.757648 1.090429 2.183205 2.830035 4.241015 45 H 3.311341 1.089489 2.177540 2.737657 4.172719 46 H 5.963033 4.191673 2.756518 2.160435 1.090825 47 H 6.804297 4.715939 3.505917 2.174040 1.092152 48 H 5.817632 4.242036 2.819277 2.172525 1.091474 16 17 18 19 20 16 C 0.000000 17 C 2.432086 0.000000 18 C 2.227714 1.363739 0.000000 19 C 7.734215 6.611657 5.701383 0.000000 20 C 3.594688 2.534819 1.472622 4.228876 0.000000 21 C 4.717880 3.031771 2.501245 3.717849 1.398047 22 C 5.971218 4.407032 3.771517 2.452571 2.418333 23 C 6.316227 5.201808 4.266680 1.434723 2.794157 24 C 5.532184 4.934345 3.760162 2.454324 2.417468 25 C 4.150519 3.754018 2.484070 3.720397 1.397426 26 C 3.861567 6.242117 5.752610 10.273774 6.754855 27 C 4.881641 7.248156 6.571938 10.538503 7.387194 28 C 6.132627 8.535369 7.922288 11.879608 8.767500 29 C 6.571751 8.977770 8.550346 12.907447 9.545182 30 C 5.856587 8.192376 7.943614 12.701012 9.071531 31 C 4.511926 6.830186 6.585612 11.448959 7.735146 32 H 6.708816 7.883690 6.941583 8.597619 6.968540 33 H 5.715867 7.639531 7.176591 11.125757 7.994871 34 H 2.505566 4.245172 3.222473 7.079190 3.802257 35 H 2.120471 4.264784 4.329330 9.791459 5.697384 36 H 3.491128 1.079135 2.201905 6.600798 2.930605 37 H 4.823651 2.746346 2.724091 4.583354 2.156603 38 H 6.860818 5.074087 4.646175 2.668898 3.401951 39 H 6.173068 5.872032 4.629521 2.672232 3.400689 40 H 3.766193 4.018088 2.680150 4.594722 2.145603 41 H 4.912583 7.164044 6.314260 9.796408 6.944089 42 H 7.637173 10.045160 9.628319 13.928276 10.617636 43 H 6.489952 8.735956 8.628855 13.577781 9.831357 44 H 3.389208 5.145463 4.979155 9.790376 6.073249 45 H 2.551451 3.920446 3.492290 8.028045 4.408129 46 H 2.761840 4.796634 4.202073 8.595974 5.104396 47 H 2.691035 4.481035 4.406448 9.457486 5.600673 48 H 3.434401 5.704247 5.411008 10.255092 6.538503 21 22 23 24 25 21 C 0.000000 22 C 1.383487 0.000000 23 C 2.406334 1.397490 0.000000 24 C 2.780684 2.417874 1.396650 0.000000 25 C 2.407902 2.782524 2.407449 1.384419 0.000000 26 C 8.019605 9.056073 9.010567 7.906614 6.701195 27 C 8.710704 9.615881 9.373399 8.157404 7.076168 28 C 10.091558 10.999121 10.737151 9.503011 8.444180 29 C 10.829750 11.836342 11.702611 10.525849 9.386686 30 C 10.289620 11.394458 11.422369 10.340418 9.114331 31 C 8.930978 10.058038 10.142790 9.109372 7.852567 32 H 7.749263 8.152151 7.827407 7.044489 6.582824 33 H 9.020755 9.953156 9.971393 9.051012 8.020744 34 H 5.125719 6.001443 5.830450 4.707193 3.532594 35 H 6.794610 8.060788 8.386996 7.530312 6.158583 36 H 2.929772 4.248259 5.263287 5.269980 4.273407 37 H 1.084302 2.132831 3.384506 3.864715 3.394547 38 H 2.146725 1.083874 2.151700 3.398582 3.866355 39 H 3.864547 3.398800 2.151039 1.083879 2.146608 40 H 3.387729 3.865428 3.390605 2.142920 1.082926 41 H 8.287225 9.077942 8.702623 7.432823 6.452850 42 H 11.908037 12.904035 12.743015 11.547033 10.429273 43 H 11.000127 12.157191 12.270566 11.237271 9.978966 44 H 7.032032 8.174187 8.474473 7.697826 6.475954 45 H 5.349470 6.435391 6.719436 5.995932 4.816000 46 H 6.457433 7.444599 7.324400 6.168735 4.938734 47 H 6.796412 7.953015 8.107550 7.142102 5.829469 48 H 7.839876 8.942094 8.942850 7.831938 6.550387 26 27 28 29 30 26 C 0.000000 27 C 1.391489 0.000000 28 C 2.401582 1.384199 0.000000 29 C 2.819025 2.426250 1.383705 0.000000 30 C 2.439836 2.785398 2.380321 1.389172 0.000000 31 C 1.392027 2.375712 2.716001 2.388269 1.381734 32 H 5.610906 5.564792 6.393360 7.183049 7.219359 33 H 3.042831 3.466349 3.851911 3.895667 3.512694 34 H 3.200655 3.615428 4.999237 5.878853 5.635936 35 H 2.748424 4.026784 4.977783 5.028643 4.074159 36 H 7.296605 8.323352 9.605135 10.016944 9.187421 37 H 8.320301 9.150289 10.514471 11.137189 10.473301 38 H 10.033311 10.637840 12.021422 12.827595 12.339436 39 H 8.129466 8.196586 9.492405 10.609863 10.565729 40 H 5.882525 6.142394 7.491523 8.485832 8.305917 41 H 2.144369 1.081205 2.145020 3.400271 3.866459 42 H 3.901640 3.398298 2.140390 1.082985 2.165470 43 H 3.404187 3.867987 3.379513 2.166319 1.083307 44 H 2.716138 3.950468 4.873442 4.922922 3.996121 45 H 3.453886 4.477218 5.691329 6.104944 5.400443 46 H 3.319668 3.664020 4.764015 5.475768 5.252394 47 H 4.012678 4.735626 5.661459 5.993076 5.439856 48 H 2.672363 3.195483 3.950000 4.276898 3.896753 31 32 33 34 35 31 C 0.000000 32 H 6.483702 0.000000 33 H 3.057901 4.158289 0.000000 34 H 4.434091 4.814088 4.817109 0.000000 35 H 2.805645 7.113574 4.799679 3.531190 0.000000 36 H 7.828793 8.693910 8.580277 5.281624 5.211979 37 H 9.095293 8.249297 9.230701 5.663594 6.806780 38 H 10.989327 8.919271 10.804911 7.026722 8.930815 39 H 9.408619 7.054566 9.294642 4.979267 8.067557 40 H 7.099970 6.207988 7.413630 2.735797 5.613515 41 H 3.363483 5.185426 4.004694 3.177906 4.516186 42 H 3.384170 7.960712 4.658115 6.930600 6.036883 43 H 2.129962 8.021174 4.066455 6.552340 4.538986 44 H 2.769721 5.162027 2.730986 3.613300 2.596949 45 H 4.082192 4.579385 3.808987 2.518384 3.043855 46 H 4.257055 7.273107 6.134910 2.689294 3.057176 47 H 4.447795 8.510488 6.798147 3.946052 2.525857 48 H 3.098653 7.810301 5.669780 3.788749 2.475871 36 37 38 39 40 36 H 0.000000 37 H 2.316547 0.000000 38 H 4.714043 2.460144 0.000000 39 H 6.282507 4.948527 4.291511 0.000000 40 H 4.739888 4.288328 4.949269 2.474870 0.000000 41 H 8.239599 8.838713 10.122461 7.367583 5.472036 42 H 11.080269 12.220065 13.899719 11.590963 9.509329 43 H 9.681220 11.098320 13.069163 11.517047 9.214951 44 H 6.043563 7.053598 8.983633 8.205562 6.031679 45 H 4.831365 5.466309 7.259511 6.560741 4.499523 46 H 5.805741 6.889452 8.470444 6.395617 4.056877 47 H 5.370749 6.979150 8.883995 7.561073 5.168023 48 H 6.700281 8.116057 9.932111 8.098248 5.710578 41 42 43 44 45 41 H 0.000000 42 H 4.279963 0.000000 43 H 4.949130 2.532368 0.000000 44 H 4.441409 5.919421 4.469410 0.000000 45 H 4.560264 7.160317 6.041344 1.774051 0.000000 46 H 3.500090 6.437105 6.087685 4.752873 4.375448 47 H 4.900902 6.913930 6.021821 4.939620 4.826407 48 H 3.547409 5.178533 4.598452 4.434647 4.736844 46 47 48 46 H 0.000000 47 H 1.776626 0.000000 48 H 1.771022 1.771513 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338093 0.0735384 0.0655812 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1326888830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0915818271 Hartrees. 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-44707.chk" B after Tr= -0.000588 0.000230 -0.000270 Rot= 1.000000 -0.000009 -0.000005 0.000016 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827036 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000012584 0.000001501 -0.000013229 2 9 -0.000000962 -0.000009164 -0.000003444 3 9 0.000004894 -0.000001232 -0.000000274 4 8 -0.000002510 -0.000005148 -0.000003871 5 7 -0.000001862 -0.000014698 -0.000010256 6 7 -0.000005607 0.000006307 0.000009057 7 7 -0.000006991 0.000006730 -0.000012625 8 7 -0.000024655 -0.000011115 0.000013612 9 7 0.000001891 -0.000003207 0.000004028 10 6 -0.000019938 -0.000009729 -0.000004020 11 6 0.000018342 0.000005139 0.000016904 12 6 0.000003599 0.000011416 0.000016637 13 6 -0.000014259 0.000015139 -0.000012076 14 6 0.000022648 0.000002367 0.000004791 15 6 0.000001169 0.000004543 0.000002595 16 6 0.000013140 -0.000001183 0.000005630 17 6 0.000002575 -0.000001186 0.000003754 18 6 0.000017848 0.000009597 -0.000029471 19 6 -0.000006865 0.000013288 -0.000012335 20 6 -0.000003081 -0.000000346 -0.000002414 21 6 -0.000001036 0.000001238 0.000014814 22 6 0.000003644 -0.000001262 0.000002042 23 6 -0.000004466 -0.000009725 0.000007945 24 6 -0.000000751 -0.000001586 -0.000001387 25 6 0.000006752 -0.000001348 0.000001082 26 6 -0.000005702 0.000024123 0.000023646 27 6 0.000010514 -0.000016062 -0.000006538 28 6 0.000003668 -0.000004723 -0.000010741 29 6 -0.000002674 0.000011014 0.000000551 30 6 -0.000002212 0.000001904 -0.000000969 31 6 -0.000005254 -0.000006512 -0.000000289 32 1 0.000000520 -0.000001130 0.000001056 33 1 -0.000003437 0.000002109 -0.000002441 34 1 0.000009934 -0.000009379 0.000010346 35 1 -0.000001233 -0.000001539 -0.000003162 36 1 0.000002349 0.000000350 -0.000001985 37 1 0.000000387 -0.000001890 0.000000256 38 1 -0.000000881 0.000002076 -0.000004517 39 1 0.000000661 0.000001202 -0.000000831 40 1 -0.000000006 0.000001210 -0.000003764 41 1 -0.000002615 0.000000970 -0.000000727 42 1 -0.000000762 -0.000000456 0.000000983 43 1 0.000003046 -0.000000268 0.000000416 44 1 0.000013085 -0.000008142 0.000005921 45 1 0.000002721 0.000010464 -0.000007272 46 1 -0.000000358 0.000002166 0.000000526 47 1 -0.000010193 -0.000013638 -0.000000971 48 1 -0.000002492 -0.000000183 0.000003018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029471 RMS 0.000008493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030657 RMS 0.000005382 Search for a local minimum. Step number 218 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 119 120 121 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 DE= 4.95D-09 DEPred=-1.73D-08 R=-2.85D-01 Trust test=-2.85D-01 RLast= 1.51D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00076 0.00200 0.00244 0.00295 0.00310 Eigenvalues --- 0.00441 0.00750 0.00906 0.00991 0.01319 Eigenvalues --- 0.01456 0.01638 0.01772 0.01818 0.01855 Eigenvalues --- 0.01928 0.02006 0.02026 0.02090 0.02133 Eigenvalues --- 0.02160 0.02197 0.02232 0.02286 0.02305 Eigenvalues --- 0.02394 0.02458 0.02603 0.02655 0.02685 Eigenvalues --- 0.02863 0.03216 0.03815 0.04062 0.04633 Eigenvalues --- 0.04770 0.04878 0.04934 0.05053 0.05503 Eigenvalues --- 0.05517 0.05780 0.05850 0.06342 0.06506 Eigenvalues --- 0.07293 0.07891 0.08300 0.09124 0.11477 Eigenvalues --- 0.11777 0.12343 0.13328 0.14139 0.14274 Eigenvalues --- 0.14376 0.14969 0.15084 0.15233 0.15338 Eigenvalues --- 0.15500 0.15546 0.15816 0.16118 0.16632 Eigenvalues --- 0.17082 0.18075 0.18430 0.18838 0.19578 Eigenvalues --- 0.19658 0.20788 0.21355 0.21510 0.21914 Eigenvalues --- 0.22075 0.22402 0.22483 0.22763 0.23077 Eigenvalues --- 0.23595 0.23940 0.24808 0.25009 0.25730 Eigenvalues --- 0.26598 0.27188 0.28659 0.29249 0.30170 Eigenvalues --- 0.30909 0.31489 0.32408 0.32639 0.33682 Eigenvalues --- 0.33840 0.33933 0.34517 0.34931 0.35072 Eigenvalues --- 0.35335 0.35449 0.35537 0.35761 0.35870 Eigenvalues --- 0.35982 0.36129 0.36433 0.36742 0.36887 Eigenvalues --- 0.37576 0.38049 0.38701 0.39171 0.40276 Eigenvalues --- 0.41029 0.41206 0.41850 0.42455 0.42888 Eigenvalues --- 0.44730 0.45141 0.46097 0.46658 0.47104 Eigenvalues --- 0.48080 0.48209 0.48947 0.50516 0.51162 Eigenvalues --- 0.51746 0.52292 0.53190 0.54930 0.56768 Eigenvalues --- 0.61883 0.63382 1.28132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-4.58902173D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08668 0.12322 0.79011 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026774 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28310 -0.00000 0.00000 0.00001 0.00001 3.28312 R2 3.25232 0.00001 0.00003 0.00001 0.00004 3.25236 R3 2.56800 -0.00000 -0.00001 0.00000 -0.00001 2.56799 R4 2.53436 0.00000 0.00000 0.00000 0.00001 2.53436 R5 2.65091 0.00002 0.00004 0.00000 0.00004 2.65095 R6 1.84003 0.00001 0.00002 -0.00000 0.00002 1.84004 R7 2.55415 -0.00001 -0.00002 0.00000 -0.00001 2.55414 R8 2.54570 0.00000 0.00000 -0.00000 0.00000 2.54570 R9 2.72671 -0.00002 -0.00004 -0.00000 -0.00005 2.72666 R10 2.48938 -0.00001 -0.00002 -0.00000 -0.00002 2.48936 R11 2.56825 0.00001 0.00001 0.00001 0.00002 2.56827 R12 2.48549 -0.00002 -0.00002 -0.00000 -0.00002 2.48546 R13 2.45424 -0.00002 -0.00002 -0.00001 -0.00003 2.45421 R14 2.60928 -0.00003 -0.00007 -0.00000 -0.00007 2.60921 R15 2.18567 0.00001 0.00000 -0.00000 0.00000 2.18567 R16 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04204 0.00000 0.00001 0.00000 0.00001 2.04206 R18 2.93056 0.00001 0.00003 0.00000 0.00003 2.93058 R19 2.06061 -0.00002 -0.00003 -0.00001 -0.00004 2.06057 R20 2.05884 -0.00001 -0.00003 -0.00000 -0.00003 2.05881 R21 2.95060 -0.00000 -0.00002 -0.00001 -0.00003 2.95057 R22 2.87830 -0.00000 -0.00001 -0.00000 -0.00001 2.87829 R23 2.89797 0.00000 0.00001 -0.00000 0.00001 2.89797 R24 2.84363 -0.00001 -0.00004 -0.00001 -0.00004 2.84359 R25 2.06385 0.00000 -0.00000 0.00000 0.00000 2.06386 R26 2.06136 -0.00000 -0.00000 -0.00000 -0.00000 2.06136 R27 2.06387 0.00002 0.00004 0.00000 0.00004 2.06391 R28 2.06259 -0.00000 -0.00001 0.00000 -0.00001 2.06258 R29 2.57709 0.00000 0.00001 -0.00000 0.00001 2.57710 R30 2.03927 -0.00000 -0.00001 -0.00000 -0.00001 2.03926 R31 2.78285 0.00000 -0.00000 0.00001 0.00001 2.78286 R32 2.71123 -0.00001 -0.00004 0.00001 -0.00003 2.71120 R33 2.64193 0.00001 0.00002 0.00000 0.00002 2.64195 R34 2.64075 0.00000 0.00001 -0.00000 0.00001 2.64076 R35 2.61441 -0.00000 -0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 -0.00000 -0.00000 0.00000 -0.00000 2.04903 R37 2.64087 -0.00000 -0.00001 0.00000 -0.00001 2.64086 R38 2.04822 -0.00000 -0.00001 0.00000 -0.00001 2.04821 R39 2.63929 0.00000 0.00000 0.00000 0.00001 2.63929 R40 2.61617 -0.00000 -0.00001 -0.00000 -0.00001 2.61616 R41 2.04823 0.00000 -0.00000 0.00000 0.00000 2.04824 R42 2.04643 0.00000 0.00001 0.00000 0.00001 2.04644 R43 2.62953 0.00002 0.00004 0.00001 0.00004 2.62958 R44 2.63055 -0.00000 -0.00001 -0.00000 -0.00001 2.63054 R45 2.61576 0.00001 0.00001 0.00001 0.00002 2.61577 R46 2.04318 -0.00000 -0.00001 0.00000 -0.00001 2.04317 R47 2.61482 0.00001 0.00002 0.00000 0.00002 2.61484 R48 2.62516 0.00000 -0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61110 0.00000 0.00001 0.00000 0.00001 2.61111 R51 2.04715 -0.00000 -0.00000 -0.00000 -0.00001 2.04715 A1 1.55987 -0.00001 -0.00003 -0.00000 -0.00003 1.55983 A2 1.87121 0.00002 0.00008 0.00001 0.00009 1.87129 A3 1.91139 0.00000 -0.00000 0.00000 0.00000 1.91139 A4 2.10252 -0.00001 -0.00004 0.00000 -0.00004 2.10249 A5 2.26610 0.00001 0.00005 -0.00000 0.00005 2.26615 A6 1.78737 -0.00001 -0.00001 -0.00001 -0.00001 1.78736 A7 1.78769 -0.00001 -0.00002 -0.00000 -0.00003 1.78766 A8 1.96259 0.00000 0.00001 0.00000 0.00001 1.96260 A9 2.00993 0.00001 0.00002 0.00000 0.00002 2.00995 A10 2.12367 -0.00001 -0.00001 -0.00000 -0.00002 2.12365 A11 2.14957 -0.00000 -0.00000 -0.00000 -0.00001 2.14956 A12 1.92834 0.00000 0.00002 0.00000 0.00002 1.92835 A13 2.14305 -0.00000 -0.00002 -0.00001 -0.00002 2.14303 A14 2.21180 -0.00000 0.00000 0.00000 0.00001 2.21180 A15 1.95292 0.00000 -0.00002 0.00000 -0.00001 1.95291 A16 1.91093 -0.00000 0.00000 -0.00000 0.00000 1.91093 A17 1.85401 -0.00001 -0.00003 0.00000 -0.00003 1.85399 A18 1.92480 0.00000 -0.00001 -0.00001 -0.00001 1.92479 A19 1.91798 0.00001 0.00007 0.00001 0.00007 1.91806 A20 1.90138 -0.00000 -0.00002 -0.00000 -0.00002 1.90135 A21 1.91807 0.00000 0.00000 0.00000 0.00001 1.91807 A22 1.92546 -0.00000 -0.00004 0.00000 -0.00003 1.92542 A23 1.86602 0.00000 -0.00000 -0.00000 -0.00001 1.86601 A24 1.91937 0.00000 0.00004 -0.00000 0.00004 1.91940 A25 1.90638 0.00000 -0.00000 -0.00000 -0.00001 1.90637 A26 1.92782 -0.00000 0.00000 0.00000 0.00001 1.92782 A27 1.93831 0.00001 0.00006 0.00001 0.00007 1.93838 A28 1.92828 0.00000 0.00001 0.00001 0.00001 1.92829 A29 1.88522 -0.00000 0.00000 0.00001 0.00001 1.88523 A30 1.91053 -0.00001 -0.00002 -0.00000 -0.00002 1.91050 A31 1.90820 -0.00000 -0.00004 -0.00001 -0.00005 1.90815 A32 1.89249 0.00000 -0.00001 -0.00001 -0.00002 1.89248 A33 1.91400 -0.00000 -0.00002 0.00000 -0.00002 1.91398 A34 1.93140 0.00001 0.00005 0.00000 0.00005 1.93145 A35 1.93001 -0.00000 -0.00000 -0.00000 -0.00001 1.93000 A36 1.90151 -0.00000 -0.00002 0.00000 -0.00001 1.90150 A37 1.89356 0.00000 0.00001 0.00000 0.00001 1.89358 A38 1.89265 -0.00000 -0.00002 -0.00000 -0.00002 1.89263 A39 1.98375 0.00001 0.00002 -0.00000 0.00002 1.98376 A40 2.13782 -0.00001 -0.00002 -0.00000 -0.00003 2.13779 A41 2.16148 -0.00000 0.00000 0.00001 0.00001 2.16149 A42 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A43 2.11512 0.00000 0.00002 0.00000 0.00002 2.11514 A44 2.23920 -0.00000 -0.00002 0.00000 -0.00002 2.23918 A45 1.98987 -0.00000 0.00000 0.00000 0.00000 1.98987 A46 2.08300 0.00000 0.00002 0.00001 0.00002 2.08302 A47 2.21025 0.00000 -0.00002 -0.00001 -0.00002 2.21023 A48 2.11535 0.00001 0.00002 -0.00000 0.00002 2.11537 A49 2.09196 -0.00001 -0.00003 -0.00000 -0.00003 2.09193 A50 2.07587 0.00000 0.00001 0.00000 0.00001 2.07588 A51 2.10806 -0.00000 -0.00001 0.00000 -0.00001 2.10804 A52 2.09622 0.00000 0.00000 -0.00000 0.00000 2.09622 A53 2.07873 0.00000 0.00001 0.00000 0.00001 2.07874 A54 2.09142 -0.00000 0.00000 -0.00000 0.00000 2.09142 A55 2.10215 -0.00000 -0.00002 -0.00000 -0.00002 2.10213 A56 2.08958 0.00000 0.00001 0.00000 0.00001 2.08960 A57 2.09402 -0.00000 -0.00000 0.00000 0.00000 2.09402 A58 2.09752 -0.00000 -0.00001 -0.00000 -0.00002 2.09750 A59 2.09164 0.00000 0.00001 0.00000 0.00001 2.09166 A60 2.09291 -0.00000 -0.00001 0.00000 -0.00001 2.09290 A61 2.08973 0.00000 0.00001 -0.00000 0.00001 2.08973 A62 2.10055 -0.00000 -0.00000 0.00000 -0.00000 2.10055 A63 2.10641 -0.00000 -0.00001 -0.00000 -0.00001 2.10640 A64 2.08101 -0.00000 -0.00001 -0.00000 -0.00001 2.08100 A65 2.09576 0.00000 0.00002 0.00000 0.00002 2.09578 A66 2.10507 0.00000 0.00002 -0.00000 0.00001 2.10508 A67 2.13235 -0.00000 -0.00001 0.00000 -0.00000 2.13234 A68 2.04531 -0.00000 -0.00000 -0.00000 -0.00001 2.04530 A69 2.09118 -0.00000 0.00000 0.00000 0.00000 2.09118 A70 2.09002 -0.00000 -0.00001 -0.00000 -0.00001 2.09001 A71 2.10193 0.00000 0.00001 0.00000 0.00001 2.10194 A72 2.07174 -0.00000 -0.00000 -0.00000 -0.00000 2.07174 A73 2.07409 0.00001 0.00001 0.00000 0.00002 2.07411 A74 2.13736 -0.00000 -0.00001 -0.00000 -0.00002 2.13734 A75 2.06440 0.00000 0.00001 0.00000 0.00001 2.06441 A76 2.09256 -0.00000 0.00001 -0.00000 0.00000 2.09257 A77 2.12622 -0.00000 -0.00001 -0.00000 -0.00001 2.12621 A78 2.07804 0.00000 0.00001 0.00000 0.00001 2.07805 A79 2.12720 -0.00000 -0.00001 0.00000 -0.00001 2.12719 A80 2.07795 -0.00000 0.00001 -0.00000 0.00001 2.07795 A81 2.07980 -0.00000 -0.00000 -0.00000 -0.00001 2.07980 A82 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 A83 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A84 3.13953 -0.00000 -0.00002 -0.00001 -0.00002 3.13950 A85 3.14450 0.00000 0.00002 0.00001 0.00003 3.14453 D1 -0.00096 0.00000 0.00008 0.00001 0.00008 -0.00088 D2 3.12324 0.00000 0.00010 -0.00003 0.00007 3.12331 D3 0.00789 -0.00000 -0.00003 -0.00000 -0.00003 0.00786 D4 -3.11154 -0.00000 -0.00004 0.00000 -0.00004 -3.11158 D5 1.15831 0.00000 -0.00004 -0.00003 -0.00006 1.15825 D6 -0.96095 -0.00000 -0.00006 -0.00003 -0.00009 -0.96104 D7 -3.05782 0.00000 -0.00004 -0.00003 -0.00008 -3.05790 D8 0.00906 -0.00000 -0.00009 -0.00000 -0.00009 0.00897 D9 3.07321 -0.00000 0.00011 0.00003 0.00014 3.07336 D10 -0.01121 0.00000 0.00009 0.00001 0.00009 -0.01111 D11 3.13149 0.00000 0.00007 -0.00000 0.00006 3.13155 D12 -3.06585 0.00000 -0.00013 -0.00004 -0.00017 -3.06602 D13 0.07685 -0.00000 -0.00015 -0.00004 -0.00020 0.07665 D14 -1.59024 -0.00000 -0.00022 -0.00000 -0.00022 -1.59047 D15 2.55345 -0.00000 -0.00020 0.00001 -0.00020 2.55326 D16 0.50286 0.00000 -0.00017 0.00001 -0.00016 0.50270 D17 1.45624 -0.00000 0.00002 0.00004 0.00006 1.45630 D18 -0.68325 -0.00000 0.00004 0.00005 0.00009 -0.68316 D19 -2.73384 0.00001 0.00007 0.00005 0.00013 -2.73371 D20 -0.00436 0.00000 0.00006 0.00000 0.00006 -0.00429 D21 3.13068 0.00000 0.00004 0.00001 0.00005 3.13073 D22 -0.00206 -0.00000 -0.00001 0.00000 -0.00001 -0.00207 D23 -3.13699 0.00000 0.00001 -0.00001 0.00000 -3.13699 D24 0.00786 -0.00000 -0.00005 -0.00000 -0.00005 0.00781 D25 -3.13489 -0.00000 -0.00002 0.00000 -0.00002 -3.13491 D26 -0.00625 -0.00000 -0.00010 -0.00001 -0.00011 -0.00636 D27 -3.13019 -0.00000 -0.00012 0.00002 -0.00009 -3.13028 D28 0.01269 0.00000 0.00007 0.00001 0.00008 0.01278 D29 -3.13999 0.00000 0.00013 -0.00002 0.00011 -3.13988 D30 0.88831 0.00000 -0.00003 0.00001 -0.00002 0.88830 D31 3.01122 0.00000 -0.00005 0.00002 -0.00003 3.01119 D32 -1.15366 -0.00000 -0.00002 0.00002 -0.00001 -1.15367 D33 3.01988 -0.00000 -0.00004 0.00001 -0.00003 3.01985 D34 -1.14040 -0.00000 -0.00006 0.00001 -0.00005 -1.14045 D35 0.97790 -0.00000 -0.00004 0.00001 -0.00002 0.97788 D36 -1.16690 0.00000 -0.00002 0.00000 -0.00002 -1.16693 D37 0.95600 0.00000 -0.00004 0.00000 -0.00004 0.95596 D38 3.07430 0.00000 -0.00002 0.00001 -0.00001 3.07429 D39 -1.01750 0.00000 0.00008 -0.00001 0.00007 -1.01743 D40 1.10600 0.00000 0.00009 -0.00000 0.00009 1.10609 D41 -3.10984 0.00000 0.00009 -0.00000 0.00008 -3.10976 D42 -3.13599 0.00000 0.00007 -0.00001 0.00006 -3.13593 D43 -1.01249 -0.00000 0.00009 -0.00001 0.00008 -1.01241 D44 1.05485 0.00000 0.00008 -0.00001 0.00007 1.05493 D45 1.04177 0.00000 0.00005 -0.00001 0.00004 1.04181 D46 -3.11792 -0.00000 0.00007 -0.00000 0.00007 -3.11786 D47 -1.05058 -0.00000 0.00006 -0.00000 0.00006 -1.05052 D48 -0.03159 -0.00000 0.00010 0.00002 0.00013 -0.03146 D49 -3.13944 -0.00001 -0.00010 -0.00001 -0.00011 -3.13955 D50 2.04306 0.00000 0.00010 0.00002 0.00012 2.04319 D51 -1.06479 -0.00001 -0.00010 -0.00001 -0.00011 -1.06490 D52 -2.12695 0.00000 0.00015 0.00002 0.00017 -2.12678 D53 1.04838 -0.00000 -0.00006 -0.00001 -0.00007 1.04831 D54 0.99120 -0.00000 -0.00025 -0.00004 -0.00029 0.99091 D55 3.08939 -0.00000 -0.00026 -0.00004 -0.00029 3.08910 D56 -1.09627 0.00000 -0.00025 -0.00004 -0.00029 -1.09656 D57 -1.14264 -0.00000 -0.00029 -0.00005 -0.00034 -1.14297 D58 0.95556 -0.00000 -0.00029 -0.00005 -0.00034 0.95522 D59 3.05308 -0.00000 -0.00028 -0.00005 -0.00033 3.05275 D60 3.06981 0.00000 -0.00024 -0.00003 -0.00027 3.06954 D61 -1.11518 0.00000 -0.00024 -0.00003 -0.00027 -1.11545 D62 0.98235 0.00000 -0.00023 -0.00004 -0.00027 0.98208 D63 2.39233 -0.00000 -0.00010 0.00005 -0.00005 2.39228 D64 -0.76843 -0.00000 -0.00008 0.00002 -0.00006 -0.76850 D65 -1.75103 0.00001 -0.00003 0.00007 0.00003 -1.75100 D66 1.37139 0.00001 -0.00001 0.00003 0.00002 1.37140 D67 0.32943 -0.00000 -0.00010 0.00005 -0.00005 0.32937 D68 -2.83134 -0.00000 -0.00008 0.00001 -0.00007 -2.83141 D69 -0.01314 -0.00000 -0.00001 -0.00000 -0.00002 -0.01316 D70 3.14050 -0.00000 -0.00007 0.00003 -0.00005 3.14045 D71 3.10430 -0.00000 -0.00000 -0.00001 -0.00001 3.10428 D72 -0.02525 -0.00000 -0.00006 0.00002 -0.00004 -0.02529 D73 2.85398 -0.00000 -0.00023 -0.00004 -0.00027 2.85371 D74 -0.28863 -0.00000 -0.00016 -0.00005 -0.00021 -0.28884 D75 -0.30024 -0.00000 -0.00017 -0.00008 -0.00024 -0.30048 D76 2.84033 0.00000 -0.00010 -0.00008 -0.00018 2.84015 D77 3.12804 0.00000 0.00008 -0.00000 0.00008 3.12811 D78 -0.03438 0.00000 0.00006 -0.00000 0.00006 -0.03432 D79 -0.01254 0.00000 0.00001 0.00000 0.00001 -0.01253 D80 3.10823 -0.00000 -0.00000 -0.00000 -0.00001 3.10822 D81 -3.13124 -0.00000 -0.00006 0.00001 -0.00005 -3.13129 D82 0.00517 -0.00000 -0.00003 0.00000 -0.00003 0.00514 D83 0.00935 0.00000 0.00000 0.00001 0.00001 0.00936 D84 -3.13742 0.00000 0.00003 -0.00000 0.00003 -3.13739 D85 0.00669 -0.00000 -0.00002 -0.00001 -0.00003 0.00666 D86 3.13852 -0.00000 -0.00005 -0.00001 -0.00007 3.13845 D87 -3.11429 -0.00000 0.00000 -0.00001 -0.00001 -3.11429 D88 0.01754 -0.00000 -0.00004 -0.00001 -0.00005 0.01750 D89 3.14124 -0.00000 -0.00012 -0.00000 -0.00013 3.14112 D90 0.00249 0.00000 0.00000 0.00001 0.00001 0.00250 D91 0.00934 -0.00000 -0.00009 0.00000 -0.00009 0.00926 D92 -3.12941 0.00000 0.00004 0.00001 0.00005 -3.12936 D93 3.13880 0.00000 0.00014 0.00001 0.00015 3.13896 D94 -0.00115 0.00000 0.00008 0.00001 0.00009 -0.00106 D95 -0.00564 -0.00000 0.00001 0.00000 0.00001 -0.00562 D96 3.13760 -0.00000 -0.00005 -0.00000 -0.00005 3.13755 D97 -0.00036 -0.00000 -0.00002 -0.00001 -0.00003 -0.00039 D98 -3.13673 -0.00000 -0.00005 0.00000 -0.00005 -3.13678 D99 3.13958 0.00000 0.00004 -0.00001 0.00003 3.13962 D100 0.00321 0.00000 0.00001 0.00000 0.00002 0.00323 D101 -3.11102 0.00000 -0.00001 -0.00001 -0.00002 -3.11104 D102 0.01932 -0.00000 -0.00006 -0.00001 -0.00008 0.01924 D103 -0.00154 0.00001 0.00019 0.00002 0.00021 -0.00133 D104 3.12880 0.00000 0.00013 0.00002 0.00015 3.12895 D105 -0.02420 -0.00000 -0.00004 0.00000 -0.00004 -0.02424 D106 3.10854 -0.00000 -0.00006 0.00001 -0.00006 3.10848 D107 -3.13315 -0.00001 -0.00024 -0.00003 -0.00027 -3.13342 D108 -0.00041 -0.00001 -0.00026 -0.00003 -0.00029 -0.00069 D109 -3.14073 -0.00000 -0.00005 -0.00000 -0.00005 -3.14079 D110 0.00246 -0.00000 0.00001 -0.00001 0.00000 0.00246 D111 0.01219 -0.00000 0.00001 -0.00000 0.00001 0.01220 D112 -3.12780 0.00000 0.00006 -0.00000 0.00006 -3.12774 D113 -3.14132 -0.00000 -0.00009 -0.00001 -0.00010 -3.14142 D114 -0.00177 0.00000 0.00001 -0.00000 0.00000 -0.00177 D115 -0.00133 -0.00000 -0.00014 -0.00001 -0.00015 -0.00148 D116 3.13822 -0.00000 -0.00005 0.00000 -0.00005 3.13817 D117 -0.00063 0.00000 0.00007 0.00001 0.00008 -0.00055 D118 3.14113 0.00000 0.00008 0.00001 0.00009 3.14123 D119 -3.14013 -0.00000 -0.00002 -0.00000 -0.00002 -3.14016 D120 0.00163 -0.00000 -0.00001 -0.00000 -0.00001 0.00162 D121 3.13438 0.00000 0.00011 0.00002 0.00013 3.13450 D122 0.00151 0.00000 0.00013 0.00001 0.00014 0.00165 D123 -0.00738 0.00000 0.00010 0.00001 0.00011 -0.00727 D124 -3.14025 0.00000 0.00012 0.00001 0.00013 -3.14012 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001523 0.000006 NO RMS Displacement 0.000268 0.000004 NO Predicted change in Energy=-2.209324D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003779 7.876375 6.631035 2 9 0 -2.036985 10.799011 2.860006 3 9 0 2.342009 9.516947 -0.057568 4 8 0 1.068416 8.393953 4.422410 5 7 0 1.132622 11.116076 5.112515 6 7 0 2.111792 10.809651 5.992366 7 7 0 2.806485 12.409924 4.556641 8 7 0 -0.505600 7.375525 6.475073 9 7 0 3.789909 4.382787 12.017901 10 6 0 3.088231 11.611576 5.619808 11 6 0 1.571764 12.064833 4.262947 12 6 0 -0.112452 10.386934 5.120450 13 6 0 -0.073881 9.166349 4.164594 14 6 0 -1.363326 8.305011 4.347138 15 6 0 -1.347304 7.085119 3.417969 16 6 0 -1.492547 7.846443 5.774490 17 6 0 -2.215723 7.206340 8.006579 18 6 0 -0.890221 7.013080 7.750662 19 6 0 3.003252 4.831965 11.298770 20 6 0 0.112381 6.461249 8.677428 21 6 0 -0.129396 6.399415 10.053033 22 6 0 0.812242 5.864683 10.914084 23 6 0 2.024241 5.386599 10.408657 24 6 0 2.280204 5.453693 9.037299 25 6 0 1.330366 5.987090 8.182958 26 6 0 0.038765 9.658086 2.727439 27 6 0 1.154974 9.346295 1.957265 28 6 0 1.257092 9.832061 0.665122 29 6 0 0.283159 10.631346 0.093051 30 6 0 -0.835647 10.950767 0.852024 31 6 0 -0.934570 10.461766 2.140547 32 1 0 4.037492 11.627414 6.135645 33 1 0 0.962404 12.462233 3.463904 34 1 0 0.964553 8.014155 5.312957 35 1 0 -2.224911 8.931503 4.106391 36 1 0 -2.763607 6.975226 8.907098 37 1 0 -1.055024 6.790265 10.460655 38 1 0 0.620276 5.822117 11.979966 39 1 0 3.222362 5.085817 8.647681 40 1 0 1.524217 6.036315 7.118656 41 1 0 1.941937 8.734562 2.376155 42 1 0 0.407185 10.991278 -0.920812 43 1 0 -1.632894 11.572188 0.462435 44 1 0 -0.927941 11.056602 4.845660 45 1 0 -0.261573 10.050314 6.145830 46 1 0 -0.449706 6.493827 3.603947 47 1 0 -2.225935 6.459196 3.588482 48 1 0 -1.344664 7.399047 2.372621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867972 0.000000 3 F 8.718161 5.415858 0.000000 4 O 4.661404 4.227166 4.790966 0.000000 5 N 5.469129 3.901377 5.545231 2.808971 0.000000 6 N 5.931363 5.198475 6.190782 3.064146 1.351594 7 N 7.656066 5.378923 5.465892 4.378005 2.187431 8 N 2.552660 5.209041 7.441100 2.779955 4.304888 9 N 9.347603 12.609032 13.201249 9.010409 10.004135 10 C 7.217125 5.877467 6.097287 3.983279 2.080210 11 C 6.639775 4.073527 5.074628 3.708659 1.347127 12 C 4.116375 2.997207 5.795958 2.419439 1.442886 13 C 4.041245 2.867283 4.877099 1.402822 2.481056 14 C 2.844468 2.980841 5.882154 2.434532 3.836358 15 C 3.700512 3.818374 5.621759 2.925346 5.026941 16 C 1.737350 4.184290 7.176859 2.947273 4.245023 17 C 1.721076 6.279048 9.546847 5.004224 5.905341 18 C 2.542827 6.290219 8.813916 4.101260 5.280747 19 C 8.193938 11.498799 12.302549 7.982210 9.014381 20 C 3.987576 7.568246 9.518860 4.770171 5.951211 21 C 4.706757 8.644940 10.865133 6.092360 6.946099 22 C 6.078933 9.865792 11.664320 6.971704 7.831856 23 C 6.763904 10.137549 11.256226 6.767047 7.853089 24 C 6.291262 9.239562 9.961449 5.604530 6.984515 25 C 4.976211 7.926377 9.021618 4.472508 5.981072 26 C 5.260192 2.372345 3.616783 2.351838 3.001807 27 C 6.426509 3.621316 2.344723 2.644123 3.617765 28 C 7.587611 4.074733 1.341128 4.027526 4.630712 29 C 7.819147 3.614861 2.345941 4.936183 5.113860 30 C 6.895625 2.344831 3.602873 4.786482 4.696083 31 C 5.579458 1.358924 4.057137 3.673514 3.678858 32 H 7.993447 6.950923 6.759040 4.712309 3.121943 33 H 6.840425 3.482433 4.793620 4.181014 2.135189 34 H 4.183775 4.773010 5.744416 0.973709 3.112931 35 H 2.844953 2.253082 6.207903 3.351841 4.130094 36 H 2.459719 7.191428 10.625107 6.067093 6.835649 37 H 4.432073 8.648939 11.384535 6.598577 7.218104 38 H 6.779736 10.724001 12.708988 7.995738 8.686218 39 H 7.114696 9.684962 9.807716 5.782401 7.295781 40 H 4.911857 7.314474 8.017591 3.610533 5.475574 41 H 6.580319 4.508645 2.587507 2.250825 3.716754 42 H 8.852553 4.506165 2.581160 5.977738 6.078065 43 H 7.320518 2.551360 4.504916 5.751491 5.429490 44 H 4.196487 2.288920 6.091368 3.354741 2.078622 45 H 3.532864 3.809104 6.748723 2.735430 2.036509 46 H 4.194996 4.648388 5.508141 2.566135 5.113190 47 H 3.445368 4.404585 6.596184 3.910431 5.940464 48 H 4.595061 3.503799 4.897232 3.318799 5.240255 6 7 8 9 10 6 N 0.000000 7 N 2.259376 0.000000 8 N 4.344763 6.324197 0.000000 9 N 8.968151 11.003293 7.624357 0.000000 10 C 1.317314 1.359068 5.620608 9.679016 0.000000 11 C 2.204088 1.315249 5.585567 11.138821 2.084751 12 C 2.426146 3.595909 3.325380 9.942486 3.463160 13 C 3.289127 4.355570 2.954953 9.974256 4.253908 14 C 4.588729 5.855043 2.475428 10.038938 5.689413 15 C 5.697807 6.848656 3.184130 10.375567 6.709015 16 C 4.671117 6.386720 1.298710 8.881523 5.931584 17 C 5.980659 8.012611 2.301881 7.754403 7.296212 18 C 5.149528 7.279652 1.380734 6.857944 6.443197 19 C 8.042721 10.144974 6.484581 1.156607 8.844261 20 C 5.487787 7.721776 2.463365 5.385441 6.688093 21 C 6.400166 8.657710 3.727750 4.825810 7.561298 22 C 7.096819 9.339928 4.870746 3.504416 8.138566 23 C 6.994339 9.175243 5.082224 2.591310 7.925622 24 C 6.163300 8.291105 4.244896 3.508566 7.088842 25 C 5.354103 7.522094 2.866251 4.830107 6.426093 26 C 4.035256 4.310321 4.421671 11.323098 4.634778 27 C 4.397607 4.343969 5.201156 11.523701 4.720509 28 C 5.483222 4.918325 6.549594 12.845052 5.573927 29 C 6.178803 5.427167 7.207823 13.912003 6.274896 30 C 5.927093 5.396152 6.671579 13.755397 6.210093 31 C 4.923196 4.860897 5.338259 12.523451 5.441530 32 H 2.097042 2.149640 6.231650 9.335249 1.080479 33 H 3.231910 2.144166 6.090712 12.101368 3.144946 34 H 3.097184 4.825714 1.979826 8.131773 4.188747 35 H 5.088353 6.133277 3.314778 10.929816 6.140253 36 H 6.853320 8.915624 3.342691 7.703662 8.157575 37 H 6.793363 9.019379 4.065619 5.629773 7.990332 38 H 7.934196 10.162897 5.829625 3.481334 8.947640 39 H 6.406741 8.399530 4.884740 3.489233 7.195244 40 H 4.939484 6.987919 2.515519 5.645363 5.981322 41 H 4.172748 4.360074 4.963723 10.738539 4.484694 42 H 7.122549 6.145868 8.282872 14.917281 7.095949 43 H 6.721924 6.096917 7.418530 14.650019 6.992072 44 H 3.258204 3.982581 4.047677 10.873774 4.127583 45 H 2.496598 4.184048 2.706002 9.111344 3.733018 46 H 5.558070 6.819868 3.003977 9.655332 6.540034 47 H 6.597044 7.853263 3.483047 10.562053 7.675524 48 H 6.056555 6.863736 4.187444 11.335479 6.923885 11 12 13 14 15 11 C 0.000000 12 C 2.527299 0.000000 13 C 3.334521 1.550798 0.000000 14 C 4.770545 2.548941 1.561375 0.000000 15 C 5.833738 3.914752 2.551583 1.533542 0.000000 16 C 5.428589 2.964207 2.519232 1.504764 2.480706 17 C 7.208661 4.782224 4.815596 3.914737 4.671637 18 C 6.614056 4.348083 4.261791 3.671088 4.357332 19 C 10.191484 8.873383 8.896747 8.913711 9.279605 20 C 7.281318 5.302230 5.264782 4.932401 5.493797 21 C 8.277440 6.342788 6.506360 6.140937 6.780675 22 C 9.124492 7.407563 7.565833 7.335739 7.895875 23 C 9.086985 7.585112 7.594534 7.532247 7.944936 24 C 8.185567 6.738203 6.562682 6.588091 6.884565 25 C 7.236278 5.551514 5.312895 5.228982 5.575007 26 C 3.240417 2.506110 1.523124 2.533790 3.003028 27 C 3.588918 3.563010 2.532739 3.624583 3.675319 28 C 4.246014 4.693984 3.802758 4.770295 4.680463 29 C 4.593845 5.048860 4.341792 5.120547 5.127301 30 C 4.321014 4.365820 3.838952 4.415234 4.667879 31 C 3.654602 3.092136 2.552578 3.115199 3.633717 32 H 3.127003 4.448757 5.181242 6.588319 7.550777 33 H 1.080609 2.864669 3.525295 4.844751 5.852369 34 H 4.228383 2.612868 1.929932 2.537011 3.130299 35 H 4.925141 2.758457 2.164595 1.092145 2.157140 36 H 8.140497 5.745179 5.875967 4.952005 5.669967 37 H 8.551764 6.507092 6.800647 6.305917 7.054912 38 H 9.971420 8.272086 8.529114 8.267981 8.875491 39 H 8.405774 7.187780 6.900292 7.063031 7.226959 40 H 6.670859 5.059584 4.591025 4.600673 4.800073 41 H 3.845480 3.805523 2.729190 3.872216 3.824284 42 H 5.420343 6.093612 5.424311 6.172685 6.096010 43 H 4.995640 5.041198 4.682367 5.083112 5.380570 44 H 2.757646 1.090408 2.183192 2.830077 4.241090 45 H 3.311293 1.089474 2.177594 2.737742 4.172819 46 H 5.962946 4.191634 2.756436 2.160422 1.090824 47 H 6.804453 4.716022 3.505983 2.174094 1.092175 48 H 5.817942 4.242214 2.819470 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432065 0.000000 18 C 2.227678 1.363744 0.000000 19 C 7.734143 6.611647 5.701357 0.000000 20 C 3.594664 2.534811 1.472625 4.228846 0.000000 21 C 4.717839 3.031808 2.501270 3.717828 1.398058 22 C 5.971169 4.407062 3.771529 2.452553 2.418331 23 C 6.316181 5.201801 4.266670 1.434707 2.794143 24 C 5.532164 4.934320 3.760149 2.454302 2.417465 25 C 4.150513 3.753988 2.484058 3.720369 1.397432 26 C 3.861539 6.242042 5.752550 10.273624 6.754817 27 C 4.881611 7.248117 6.571922 10.538454 7.387224 28 C 6.132604 8.535329 7.922278 11.879584 8.767542 29 C 6.571724 8.977694 8.550302 12.907357 9.545177 30 C 5.856535 8.192252 7.943523 12.700842 9.071465 31 C 4.511850 6.830042 6.585498 11.448762 7.735054 32 H 6.708763 7.883463 6.941377 8.596839 6.968244 33 H 5.715864 7.639424 7.176474 11.125250 7.994697 34 H 2.505690 4.245270 3.222537 7.079024 3.802286 35 H 2.120440 4.264709 4.329256 9.791335 5.697322 36 H 3.491110 1.079132 2.201898 6.600783 2.930568 37 H 4.823596 2.746421 2.724127 4.583338 2.156614 38 H 6.860748 5.074127 4.646182 2.668896 3.401941 39 H 6.173059 5.872001 4.629506 2.672213 3.400688 40 H 3.766193 4.018024 2.680114 4.594710 2.145605 41 H 4.912547 7.164027 6.314266 9.796414 6.944154 42 H 7.637148 10.045084 9.628280 13.928205 10.617641 43 H 6.489899 8.735813 8.628747 13.577577 9.831266 44 H 3.389192 5.145319 4.979009 9.789945 6.073054 45 H 2.551517 3.920367 3.492202 8.027642 4.407972 46 H 2.761945 4.796838 4.202252 8.596220 5.104626 47 H 2.690900 4.480838 4.406207 9.457316 5.600455 48 H 3.434347 5.704153 5.410990 10.255263 6.538580 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397484 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019447 9.055900 9.010484 7.906662 6.701278 27 C 8.710635 9.615804 9.373411 8.157535 7.076318 28 C 10.091495 10.999054 10.737184 9.503169 8.444349 29 C 10.829620 11.836205 11.702583 10.525961 9.386818 30 C 10.289420 11.394245 11.422266 10.340458 9.114400 31 C 8.930758 10.057806 10.142658 9.109378 7.852604 32 H 7.748604 8.151367 7.826850 7.044324 6.582802 33 H 9.020333 9.952657 9.971042 9.050910 8.020745 34 H 5.125663 6.001337 5.830364 4.707189 3.532664 35 H 6.794498 8.060668 8.386907 7.530278 6.158569 36 H 2.929811 4.248293 5.263260 5.269919 4.273337 37 H 1.084300 2.132835 3.384503 3.864727 3.394566 38 H 2.146708 1.083868 2.151699 3.398587 3.866357 39 H 3.864561 3.398807 2.151046 1.083879 2.146604 40 H 3.387749 3.865442 3.390614 2.142932 1.082932 41 H 8.287207 9.077921 8.702685 7.432992 6.453029 42 H 11.907913 12.903907 12.743005 11.547166 10.429420 43 H 10.999893 12.156943 12.270431 11.237287 9.979013 44 H 7.031628 8.173740 8.474152 7.697703 6.475914 45 H 5.349091 6.434969 6.719142 5.995845 4.816010 46 H 6.457725 7.444893 7.324646 6.168922 4.938904 47 H 6.796283 7.952887 8.107358 7.141844 5.829183 48 H 7.839953 8.942209 8.943005 7.832113 6.550528 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401612 1.384208 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439837 2.785402 2.380334 1.389171 0.000000 31 C 1.392022 2.375724 2.716025 2.388275 1.381738 32 H 5.611055 5.565184 6.393789 7.183321 7.219556 33 H 3.042816 3.466427 3.851991 3.895660 3.512753 34 H 3.200703 3.615457 4.999273 5.878895 5.635986 35 H 2.748392 4.026713 4.977718 5.028596 4.074111 36 H 7.296520 8.323306 9.605087 10.016857 9.187283 37 H 8.320059 9.150137 10.514317 11.136958 10.472998 38 H 10.033049 10.637682 12.021268 12.827357 12.339119 39 H 8.129587 8.196794 9.492648 10.610066 10.565857 40 H 5.882735 6.142659 7.491805 8.486086 8.306110 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140400 1.082983 2.165461 43 H 3.404185 3.867987 3.379518 2.166307 1.083303 44 H 2.716105 3.950509 4.873477 4.922895 3.996104 45 H 3.453902 4.477312 5.691409 6.104953 5.400440 46 H 3.319548 3.663759 4.763786 5.475632 5.252270 47 H 4.012874 4.735690 5.661601 5.993365 5.440157 48 H 2.672645 3.195699 3.950221 4.277150 3.896926 31 32 33 34 35 31 C 0.000000 32 H 6.483899 0.000000 33 H 3.058047 4.158280 0.000000 34 H 4.434147 4.814084 4.817095 0.000000 35 H 2.805570 7.113614 4.799773 3.531291 0.000000 36 H 7.828637 8.693604 8.580138 5.281704 5.211910 37 H 9.094978 8.248481 9.230155 5.663514 6.806630 38 H 10.988997 8.918236 10.804236 7.026562 8.930653 39 H 9.408703 7.054591 9.294647 4.979281 8.067552 40 H 7.100127 6.208321 7.413856 2.735986 5.613538 41 H 3.363486 5.185914 4.004774 3.177904 4.516096 42 H 3.384171 7.960992 4.658081 6.930643 6.036835 43 H 2.129965 8.021323 4.066517 6.552396 4.538955 44 H 2.769750 5.161919 2.731017 3.613363 2.597056 45 H 4.082218 4.579225 3.808963 2.518532 3.043969 46 H 4.256897 7.273111 6.134781 2.689282 3.057134 47 H 4.448000 8.510525 6.798344 3.946002 2.525971 48 H 3.098755 7.810701 5.670037 3.788987 2.475725 36 37 38 39 40 36 H 0.000000 37 H 2.316680 0.000000 38 H 4.714111 2.460132 0.000000 39 H 6.282435 4.948540 4.291517 0.000000 40 H 4.739780 4.288343 4.949276 2.474886 0.000000 41 H 8.239577 8.838620 10.122368 7.367827 5.472325 42 H 11.080181 12.219834 13.899486 11.591193 9.509598 43 H 9.681059 11.097978 13.068803 11.517151 9.215124 44 H 6.043391 7.053080 8.983047 8.205526 6.031821 45 H 4.831247 5.465821 7.258957 6.560738 4.499735 46 H 5.805971 6.889755 8.470759 6.395766 4.056952 47 H 5.370573 6.979068 8.883906 7.560794 5.167649 48 H 6.700180 8.116082 9.932209 8.098465 5.710723 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441456 5.919378 4.469390 0.000000 45 H 4.560384 7.160313 6.041324 1.774008 0.000000 46 H 3.499760 6.436985 6.087592 4.752839 4.375518 47 H 4.900836 6.914248 6.022172 4.939780 4.826476 48 H 3.547586 5.178784 4.598586 4.434782 4.737025 46 47 48 46 H 0.000000 47 H 1.776635 0.000000 48 H 1.771027 1.771518 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338051 0.0735406 0.0655825 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1354032957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0942967045 Hartrees. 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-44707.chk" B after Tr= 0.000387 -0.000038 0.000004 Rot= 1.000000 0.000001 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000041 -0.000000214 -0.000000111 2 9 0.000000343 -0.000000192 -0.000000063 3 9 0.000000382 0.000000364 0.000000179 4 8 0.000000019 -0.000000106 -0.000000226 5 7 -0.000000143 0.000000282 0.000000411 6 7 -0.000000573 0.000000868 0.000000191 7 7 -0.000000382 0.000000071 0.000000864 8 7 0.000000563 -0.000000457 0.000000003 9 7 0.000000480 -0.000000290 0.000000860 10 6 0.000000509 0.000000050 0.000000392 11 6 -0.000000747 -0.000000199 0.000000084 12 6 0.000000325 -0.000000085 0.000000333 13 6 -0.000000416 0.000000531 0.000000072 14 6 0.000000539 -0.000000160 -0.000000019 15 6 0.000000167 0.000000010 -0.000000374 16 6 -0.000000485 -0.000000215 -0.000000017 17 6 0.000000328 -0.000000168 -0.000000637 18 6 -0.000000202 -0.000000365 0.000000120 19 6 -0.000000802 0.000000411 -0.000000766 20 6 -0.000000225 0.000000184 -0.000000127 21 6 -0.000000052 0.000000124 0.000000010 22 6 -0.000000495 0.000000000 -0.000000092 23 6 0.000000051 -0.000000061 0.000000060 24 6 0.000000113 0.000000084 0.000000336 25 6 -0.000000341 -0.000000216 0.000000021 26 6 0.000000096 -0.000000297 0.000000225 27 6 0.000000459 0.000000088 -0.000000107 28 6 0.000000286 0.000000049 0.000000274 29 6 0.000000379 0.000000182 -0.000000051 30 6 0.000000142 0.000000113 0.000000077 31 6 -0.000000466 -0.000000267 0.000000081 32 1 -0.000000379 0.000000190 0.000000282 33 1 -0.000000178 0.000000175 -0.000000136 34 1 -0.000000123 0.000000285 0.000000117 35 1 0.000000059 -0.000000142 -0.000000420 36 1 -0.000000179 -0.000000355 -0.000000414 37 1 -0.000000177 -0.000000451 -0.000000200 38 1 -0.000000289 -0.000000198 -0.000000174 39 1 0.000000122 0.000000190 0.000000117 40 1 0.000000139 0.000000100 -0.000000107 41 1 0.000000105 0.000000316 0.000000083 42 1 0.000000330 0.000000273 -0.000000017 43 1 0.000000125 -0.000000011 -0.000000134 44 1 -0.000000398 0.000000025 0.000000074 45 1 0.000000060 0.000000095 -0.000000404 46 1 0.000000350 -0.000000169 -0.000000212 47 1 0.000000348 -0.000000291 -0.000000351 48 1 0.000000279 -0.000000149 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000868 RMS 0.000000307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001031 RMS 0.000000167 Search for a local minimum. Step number 219 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 121 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 DE= -2.20D-08 DEPred=-2.21D-08 R= 9.96D-01 Trust test= 9.96D-01 RLast= 1.42D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00163 0.00254 0.00277 0.00321 0.00553 Eigenvalues --- 0.00665 0.00743 0.00954 0.01266 0.01333 Eigenvalues --- 0.01580 0.01637 0.01745 0.01818 0.01849 Eigenvalues --- 0.01909 0.01997 0.02058 0.02104 0.02130 Eigenvalues --- 0.02165 0.02204 0.02250 0.02287 0.02306 Eigenvalues --- 0.02455 0.02504 0.02597 0.02677 0.02768 Eigenvalues --- 0.03167 0.03360 0.03650 0.04241 0.04496 Eigenvalues --- 0.04721 0.04787 0.04943 0.05210 0.05311 Eigenvalues --- 0.05485 0.05531 0.05773 0.06334 0.06850 Eigenvalues --- 0.07682 0.07814 0.08494 0.09225 0.11270 Eigenvalues --- 0.11753 0.12265 0.13161 0.13897 0.14186 Eigenvalues --- 0.14328 0.14816 0.15066 0.15246 0.15337 Eigenvalues --- 0.15556 0.15757 0.15819 0.16143 0.16574 Eigenvalues --- 0.17103 0.17918 0.18301 0.18736 0.19470 Eigenvalues --- 0.20233 0.20725 0.21043 0.21577 0.21978 Eigenvalues --- 0.22236 0.22382 0.22450 0.22978 0.23073 Eigenvalues --- 0.23631 0.24359 0.24786 0.25251 0.26183 Eigenvalues --- 0.27197 0.27605 0.28601 0.29682 0.29933 Eigenvalues --- 0.30451 0.31090 0.32729 0.33323 0.33527 Eigenvalues --- 0.33954 0.34163 0.34514 0.34902 0.35060 Eigenvalues --- 0.35364 0.35475 0.35584 0.35735 0.35830 Eigenvalues --- 0.36034 0.36063 0.36301 0.36771 0.37176 Eigenvalues --- 0.37838 0.38089 0.38665 0.39724 0.40340 Eigenvalues --- 0.40885 0.41410 0.42191 0.42762 0.43168 Eigenvalues --- 0.44168 0.45228 0.46391 0.46855 0.46933 Eigenvalues --- 0.48174 0.48881 0.49253 0.50243 0.50595 Eigenvalues --- 0.51457 0.52588 0.53431 0.54648 0.56566 Eigenvalues --- 0.62264 0.62463 1.22848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-3.02124312D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.01792 -0.00788 -0.01004 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.25236 -0.00000 0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 -0.00000 0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 0.00000 0.00000 0.00000 2.53436 R5 2.65095 -0.00000 0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 0.00000 -0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 -0.00000 0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 -0.00000 -0.00000 0.00000 -0.00000 2.54570 R9 2.72666 -0.00000 -0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 -0.00000 -0.00000 -0.00000 -0.00000 2.48936 R11 2.56827 -0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 0.00000 -0.00000 0.00000 0.00000 2.48546 R13 2.45421 0.00000 -0.00000 0.00000 0.00000 2.45421 R14 2.60921 -0.00000 -0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 -0.00000 0.00000 -0.00000 0.00000 2.04181 R17 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.93058 0.00000 0.00000 0.00000 0.00000 2.93059 R19 2.06057 0.00000 -0.00000 0.00000 0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 -0.00000 -0.00000 2.05881 R21 2.95057 -0.00000 -0.00000 0.00000 0.00000 2.95057 R22 2.87829 -0.00000 -0.00000 -0.00000 -0.00000 2.87829 R23 2.89797 0.00000 -0.00000 0.00000 0.00000 2.89798 R24 2.84359 0.00000 -0.00000 0.00000 0.00000 2.84359 R25 2.06386 0.00000 0.00000 0.00000 0.00000 2.06386 R26 2.06136 0.00000 -0.00000 0.00000 0.00000 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 -0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 -0.00000 -0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 -0.00000 -0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 -0.00000 0.00000 -0.00000 -0.00000 2.78286 R32 2.71120 -0.00000 0.00000 0.00000 0.00000 2.71120 R33 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 -0.00000 -0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 -0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R38 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 0.00000 -0.00000 0.00000 2.63929 R40 2.61616 0.00000 -0.00000 0.00000 0.00000 2.61617 R41 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 0.00000 0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63054 -0.00000 -0.00000 0.00000 0.00000 2.63054 R45 2.61577 -0.00000 0.00000 -0.00000 0.00000 2.61577 R46 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 0.00000 0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 0.00000 -0.00000 0.00000 0.00000 2.62515 R49 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R50 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04715 0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 -0.00000 -0.00000 -0.00000 -0.00000 1.55983 A2 1.87129 -0.00000 0.00000 -0.00000 -0.00000 1.87129 A3 1.91139 0.00000 0.00000 0.00000 0.00000 1.91139 A4 2.10249 -0.00000 -0.00000 -0.00000 -0.00000 2.10248 A5 2.26615 0.00000 0.00000 0.00000 0.00000 2.26616 A6 1.78736 0.00000 -0.00000 0.00000 0.00000 1.78736 A7 1.78766 0.00000 -0.00000 0.00000 0.00000 1.78766 A8 1.96260 -0.00000 0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 -0.00000 0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 0.00000 -0.00000 0.00000 0.00000 2.12365 A11 2.14956 0.00000 -0.00000 -0.00000 -0.00000 2.14956 A12 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 0.00000 -0.00000 0.00000 0.00000 2.14303 A14 2.21180 0.00000 0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 0.00000 0.00000 0.00000 0.00000 1.95291 A16 1.91093 -0.00000 0.00000 0.00000 0.00000 1.91093 A17 1.85399 -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 0.000140 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.403235D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003766 7.876416 6.631054 2 9 0 -2.036984 10.799004 2.859996 3 9 0 2.342022 9.516930 -0.057557 4 8 0 1.068416 8.393967 4.422426 5 7 0 1.132596 11.116103 5.112515 6 7 0 2.111757 10.809703 5.992382 7 7 0 2.806462 12.409937 4.556620 8 7 0 -0.505599 7.375513 6.475070 9 7 0 3.789890 4.382712 12.017887 10 6 0 3.088202 11.611614 5.619808 11 6 0 1.571743 12.064837 4.262924 12 6 0 -0.112469 10.386946 5.120451 13 6 0 -0.073885 9.166355 4.164599 14 6 0 -1.363324 8.305007 4.347139 15 6 0 -1.347291 7.085114 3.417968 16 6 0 -1.492545 7.846442 5.774492 17 6 0 -2.215707 7.206383 8.006597 18 6 0 -0.890212 7.013093 7.750668 19 6 0 3.003246 4.831916 11.298757 20 6 0 0.112388 6.461253 8.677430 21 6 0 -0.129381 6.399424 10.053036 22 6 0 0.812252 5.864677 10.914082 23 6 0 2.024242 5.386573 10.408649 24 6 0 2.280199 5.453663 9.037290 25 6 0 1.330363 5.987074 8.182954 26 6 0 0.038766 9.658081 2.727442 27 6 0 1.154979 9.346284 1.957272 28 6 0 1.257102 9.832047 0.665128 29 6 0 0.283174 10.631336 0.093053 30 6 0 -0.835635 10.950758 0.852020 31 6 0 -0.934567 10.461758 2.140542 32 1 0 4.037460 11.627465 6.135650 33 1 0 0.962390 12.462217 3.463865 34 1 0 0.964545 8.014170 5.312973 35 1 0 -2.224913 8.931493 4.106386 36 1 0 -2.763587 6.975290 8.907124 37 1 0 -1.055001 6.790286 10.460664 38 1 0 0.620290 5.822112 11.979965 39 1 0 3.222350 5.085775 8.647668 40 1 0 1.524209 6.036295 7.118650 41 1 0 1.941940 8.734554 2.376167 42 1 0 0.407208 10.991269 -0.920809 43 1 0 -1.632878 11.572180 0.462426 44 1 0 -0.927970 11.056602 4.845664 45 1 0 -0.261581 10.050326 6.145830 46 1 0 -0.449682 6.493836 3.603936 47 1 0 -2.225911 6.459177 3.588488 48 1 0 -1.344667 7.399043 2.372620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867964 0.000000 3 F 8.718157 5.415859 0.000000 4 O 4.661391 4.227162 4.790967 0.000000 5 N 5.469097 3.901362 5.545243 2.808979 0.000000 6 N 5.931329 5.198462 6.190804 3.064164 1.351594 7 N 7.656034 5.378904 5.465878 4.377993 2.187431 8 N 2.552661 5.209049 7.441091 2.779950 4.304911 9 N 9.347603 12.609053 13.201245 9.010416 10.004195 10 C 7.217091 5.877451 6.097292 3.983279 2.080210 11 C 6.639744 4.073506 5.074615 3.708647 1.347127 12 C 4.116344 2.997199 5.795966 2.419440 1.442886 13 C 4.041231 2.867279 4.877101 1.402822 2.481060 14 C 2.844471 2.980844 5.882150 2.434531 3.836363 15 C 3.700539 3.818375 5.621747 2.925351 5.026948 16 C 1.737350 4.184295 7.176854 2.947268 4.245028 17 C 1.721075 6.279042 9.546837 5.004208 5.905316 18 C 2.542827 6.290221 8.813905 4.101248 5.280748 19 C 8.193938 11.498815 12.302538 7.982212 9.014429 20 C 3.987575 7.568251 9.518846 4.770160 5.951224 21 C 4.706756 8.644945 10.865117 6.092346 6.946106 22 C 6.078932 9.865801 11.664305 6.971694 7.831876 23 C 6.763905 10.137560 11.256212 6.767045 7.853126 24 C 6.291263 9.239572 9.961436 5.604532 6.984560 25 C 4.976211 7.926385 9.021605 4.472507 5.981107 26 C 5.260183 2.372344 3.616785 2.351836 3.001810 27 C 6.426501 3.621317 2.344724 2.644123 3.617778 28 C 7.587607 4.074734 1.341128 4.027526 4.630718 29 C 7.819145 3.614861 2.345941 4.936182 5.113855 30 C 6.895623 2.344832 3.602874 4.786480 4.696072 31 C 5.579452 1.358923 4.057139 3.673512 3.678852 32 H 7.993414 6.950908 6.759045 4.712310 3.121944 33 H 6.840400 3.482410 4.793591 4.180998 2.135191 34 H 4.183755 4.773004 5.744417 0.973709 3.112943 35 H 2.844952 2.253088 6.207902 3.351840 4.130095 36 H 2.459716 7.191418 10.625096 6.067075 6.835614 37 H 4.432073 8.648946 11.384521 6.598561 7.218100 38 H 6.779734 10.724010 12.708973 7.995727 8.686235 39 H 7.114698 9.684974 9.807704 5.782408 7.295837 40 H 4.911859 7.314481 8.017580 3.610539 5.475618 41 H 6.580310 4.508645 2.587507 2.250826 3.716775 42 H 8.852553 4.506166 2.581159 5.977737 6.078057 43 H 7.320519 2.551362 4.504916 5.751490 5.429474 44 H 4.196443 2.288918 6.091389 3.354745 2.078625 45 H 3.532833 3.809105 6.748724 2.735423 2.036504 46 H 4.195035 4.648381 5.508107 2.566135 5.113196 47 H 3.445408 4.404600 6.596174 3.910430 5.940471 48 H 4.595080 3.503795 4.897232 3.318818 5.240267 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344791 6.324210 0.000000 9 N 8.968224 11.003362 7.624361 0.000000 10 C 1.317314 1.359068 5.620626 9.679090 0.000000 11 C 2.204088 1.315250 5.585580 11.138881 2.084753 12 C 2.426143 3.595908 3.325399 9.942527 3.463158 13 C 3.289137 4.355560 2.954957 9.974273 4.253907 14 C 4.588739 5.855036 2.475428 10.038943 5.689413 15 C 5.697823 6.848645 3.184125 10.375558 6.709017 16 C 4.671123 6.386718 1.298710 8.881527 5.931584 17 C 5.980629 8.012584 2.301879 7.754402 7.296182 18 C 5.149528 7.279648 1.380734 6.857945 6.443193 19 C 8.042779 10.145025 6.484584 1.156607 8.844319 20 C 5.487802 7.721784 2.463365 5.385443 6.688104 21 C 6.400169 8.657715 3.727751 4.825810 7.561301 22 C 7.096839 9.339948 4.870747 3.504416 8.138585 23 C 6.994385 9.175280 5.082226 2.591311 7.925664 24 C 6.163359 8.291146 4.244896 3.508569 7.088893 25 C 5.354151 7.522123 2.866249 4.830110 6.426131 26 C 4.035265 4.310307 4.421670 11.323109 4.634774 27 C 4.397628 4.343958 5.201150 11.523704 4.720513 28 C 5.483237 4.918306 6.549588 12.845053 5.573925 29 C 6.178804 5.427138 7.207822 13.912009 6.274883 30 C 5.927086 5.396123 6.671582 13.755410 6.210076 31 C 4.923193 4.860877 5.338264 12.523467 5.441519 32 H 2.097043 2.149641 6.231668 9.335333 1.080479 33 H 3.231911 2.144166 6.090724 12.101423 3.144947 34 H 3.097209 4.825712 1.979817 8.131785 4.188756 35 H 5.088356 6.133271 3.314782 10.929826 6.140251 36 H 6.853278 8.915588 3.342689 7.703659 8.157535 37 H 6.793351 9.019374 4.065623 5.629771 7.990320 38 H 7.934210 10.162915 5.829627 3.481332 8.947654 39 H 6.406817 8.399582 4.884740 3.489236 7.195311 40 H 4.939546 6.987953 2.515516 5.645366 5.981370 41 H 4.172780 4.360070 4.963713 10.738538 4.484707 42 H 7.122547 6.145833 8.282871 14.917285 7.095931 43 H 6.721911 6.096885 7.418536 14.650036 6.992049 44 H 3.258200 3.982593 4.047689 10.873812 4.127587 45 H 2.496584 4.184046 2.706025 9.111383 3.733010 46 H 5.558090 6.819848 3.003980 9.655329 6.540032 47 H 6.597057 7.853255 3.483031 10.562023 7.675524 48 H 6.056579 6.863730 4.187444 11.335479 6.923895 11 12 13 14 15 11 C 0.000000 12 C 2.527299 0.000000 13 C 3.334510 1.550801 0.000000 14 C 4.770538 2.548945 1.561376 0.000000 15 C 5.833725 3.914757 2.551585 1.533542 0.000000 16 C 5.428587 2.964210 2.519231 1.504765 2.480711 17 C 7.208637 4.782199 4.815583 3.914737 4.671655 18 C 6.614054 4.348081 4.261786 3.671088 4.357339 19 C 10.191531 8.873416 8.896758 8.913714 9.279597 20 C 7.281328 5.302238 5.264781 4.932401 5.493797 21 C 8.277447 6.342792 6.506357 6.140939 6.780679 22 C 9.124512 7.407577 7.565834 7.335740 7.895874 23 C 9.087019 7.585138 7.594541 7.532249 7.944930 24 C 8.185603 6.738232 6.562691 6.588091 6.884555 25 C 7.236305 5.551537 5.312901 5.228981 5.574999 26 C 3.240401 2.506114 1.523123 2.533788 3.003021 27 C 3.588907 3.563018 2.532740 3.624579 3.675307 28 C 4.245996 4.693989 3.802758 4.770292 4.680453 29 C 4.593817 5.048860 4.341791 5.120548 5.127296 30 C 4.320985 4.365817 3.838950 4.415236 4.667878 31 C 3.654580 3.092134 2.552577 3.115201 3.633715 32 H 3.127005 4.448756 5.181241 6.588321 7.550781 33 H 1.080609 2.864673 3.525281 4.844742 5.852348 34 H 4.228380 2.612870 1.929930 2.537005 3.130299 35 H 4.925134 2.758458 2.164594 1.092146 2.157140 36 H 8.140465 5.745147 5.875951 4.952004 5.669990 37 H 8.551764 6.507089 6.800642 6.305921 7.054922 38 H 9.971440 8.272097 8.529114 8.267982 8.875491 39 H 8.405819 7.187816 6.900305 7.063032 7.226946 40 H 6.670889 5.059613 4.591035 4.600671 4.800061 41 H 3.845475 3.805534 2.729192 3.872210 3.824270 42 H 5.420312 6.093611 5.424310 6.172687 6.096007 43 H 4.995607 5.041192 4.682365 5.083117 5.380572 44 H 2.757660 1.090408 2.183196 2.830078 4.241092 45 H 3.311294 1.089473 2.177593 2.737749 4.172827 46 H 5.962925 4.191639 2.756433 2.160424 1.090824 47 H 6.804445 4.716028 3.505985 2.174097 1.092176 48 H 5.817932 4.242222 2.819480 2.172520 1.091472 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227678 1.363743 0.000000 19 C 7.734146 6.611647 5.701358 0.000000 20 C 3.594664 2.534810 1.472625 4.228848 0.000000 21 C 4.717840 3.031807 2.501270 3.717829 1.398058 22 C 5.971170 4.407060 3.771529 2.452555 2.418331 23 C 6.316183 5.201801 4.266670 1.434707 2.794144 24 C 5.532164 4.934321 3.760150 2.454302 2.417466 25 C 4.150512 3.753988 2.484058 3.720371 1.397432 26 C 3.861536 6.242030 5.752544 10.273628 6.754812 27 C 4.881606 7.248105 6.571912 10.538451 7.387213 28 C 6.132601 8.535320 7.922269 11.879579 8.767531 29 C 6.571725 8.977688 8.550298 12.907357 9.545171 30 C 5.856538 8.192247 7.943521 12.700849 9.071463 31 C 4.511852 6.830035 6.585497 11.448772 7.735054 32 H 6.708765 7.883432 6.941373 8.596904 6.968255 33 H 5.715863 7.639405 7.176474 11.125292 7.994707 34 H 2.505679 4.245248 3.222520 7.079029 3.802275 35 H 2.120442 4.264708 4.329258 9.791342 5.697324 36 H 3.491107 1.079132 2.201897 6.600782 2.930568 37 H 4.823600 2.746420 2.724128 4.583338 2.156614 38 H 6.860749 5.074125 4.646182 2.668897 3.401941 39 H 6.173060 5.872003 4.629507 2.672213 3.400690 40 H 3.766192 4.018025 2.680114 4.594711 2.145605 41 H 4.912540 7.164012 6.314252 9.796405 6.944139 42 H 7.637150 10.045080 9.628276 13.928203 10.617634 43 H 6.489905 8.735811 8.628749 13.577588 9.831268 44 H 3.389188 5.145284 4.979000 9.789974 6.073056 45 H 2.551523 3.920341 3.492201 8.027674 4.407981 46 H 2.761960 4.796873 4.202271 8.596218 5.104638 47 H 2.690900 4.480860 4.406207 9.457289 5.600445 48 H 3.434351 5.704167 5.410997 10.255263 6.538585 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407923 2.782531 2.407445 1.384416 0.000000 26 C 8.019441 9.055897 9.010485 7.906663 6.701277 27 C 8.710623 9.615794 9.373404 8.157529 7.076310 28 C 10.091484 10.999044 10.737176 9.503161 8.444341 29 C 10.829614 11.836200 11.702580 10.525957 9.386813 30 C 10.289419 11.394246 11.422269 10.340461 9.114401 31 C 8.930758 10.057809 10.142665 9.109383 7.852607 32 H 7.748605 8.151386 7.826896 7.044381 6.582844 33 H 9.020344 9.952679 9.971073 9.050940 8.020766 34 H 5.125649 6.001328 5.830364 4.707194 3.532666 35 H 6.794503 8.060673 8.386912 7.530282 6.158571 36 H 2.929809 4.248290 5.263260 5.269921 4.273338 37 H 1.084300 2.132833 3.384502 3.864727 3.394566 38 H 2.146707 1.083867 2.151699 3.398586 3.866356 39 H 3.864561 3.398807 2.151046 1.083880 2.146605 40 H 3.387749 3.865441 3.390614 2.142933 1.082932 41 H 8.287190 9.077906 8.702673 7.432982 6.453018 42 H 11.907907 12.903901 12.743000 11.547160 10.429414 43 H 10.999896 12.156948 12.270437 11.237292 9.979016 44 H 7.031627 8.173748 8.474172 7.697727 6.475931 45 H 5.349095 6.434983 6.719167 5.995873 4.816033 46 H 6.457739 7.444901 7.324647 6.168918 4.938904 47 H 6.796278 7.952873 8.107335 7.141816 5.829158 48 H 7.839958 8.942212 8.943006 7.832112 6.550528 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401613 1.384208 0.000000 29 C 2.819037 2.426255 1.383715 0.000000 30 C 2.439837 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716026 2.388276 1.381738 32 H 5.611052 5.565189 6.393788 7.183308 7.219539 33 H 3.042792 3.466404 3.851958 3.895618 3.512712 34 H 3.200699 3.615456 4.999273 5.878893 5.635983 35 H 2.748392 4.026712 4.977719 5.028599 4.074116 36 H 7.296507 8.323293 9.605076 10.016849 9.187276 37 H 8.320054 9.150126 10.514307 11.136953 10.472998 38 H 10.033046 10.637672 12.021258 12.827352 12.339121 39 H 8.129592 8.196790 9.492642 10.610063 10.565860 40 H 5.882736 6.142653 7.491798 8.486082 8.306110 41 H 2.144380 1.081201 2.145029 3.400279 3.866460 42 H 3.901651 3.398307 2.140400 1.082983 2.165462 43 H 3.404185 3.867988 3.379518 2.166306 1.083303 44 H 2.716120 3.950528 4.873495 4.922909 3.996114 45 H 3.453903 4.477313 5.691409 6.104952 5.400440 46 H 3.319528 3.663728 4.763755 5.475608 5.252252 47 H 4.012873 4.735681 5.661596 5.993371 5.440168 48 H 2.672646 3.195699 3.950221 4.277150 3.896924 31 32 33 34 35 31 C 0.000000 32 H 6.483888 0.000000 33 H 3.058017 4.158281 0.000000 34 H 4.434143 4.814095 4.817088 0.000000 35 H 2.805574 7.113613 4.799766 3.531285 0.000000 36 H 7.828627 8.693562 8.580113 5.281681 5.211907 37 H 9.094979 8.248467 9.230161 5.663495 6.806637 38 H 10.989001 8.918250 10.804258 7.026551 8.930659 39 H 9.408711 7.054668 9.294683 4.979295 8.067556 40 H 7.100131 6.208373 7.413877 2.735998 5.613539 41 H 3.363487 5.185928 4.004757 3.177905 4.516094 42 H 3.384171 7.960973 4.658035 6.930641 6.036839 43 H 2.129965 8.021301 4.066476 6.552393 4.538963 44 H 2.769759 5.161922 2.731041 3.613362 2.597053 45 H 4.082220 4.579216 3.808971 2.518525 3.043977 46 H 4.256882 7.273113 6.134749 2.689286 3.057134 47 H 4.448008 8.510526 6.798331 3.945993 2.525978 48 H 3.098753 7.810713 5.670015 3.788999 2.475718 36 37 38 39 40 36 H 0.000000 37 H 2.316674 0.000000 38 H 4.714106 2.460130 0.000000 39 H 6.282438 4.948540 4.291516 0.000000 40 H 4.739783 4.288343 4.949275 2.474887 0.000000 41 H 8.239562 8.838604 10.122352 7.367819 5.472316 42 H 11.080176 12.219830 13.899481 11.591188 9.509593 43 H 9.681055 11.097983 13.068809 11.517156 9.215126 44 H 6.043347 7.053071 8.983053 8.205557 6.031843 45 H 4.831213 5.465818 7.258968 6.560772 4.499763 46 H 5.806010 6.889776 8.470768 6.395756 4.056945 47 H 5.370601 6.979073 8.883895 7.560760 5.167618 48 H 6.700197 8.116092 9.932213 8.098462 5.710721 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441476 5.919391 4.469395 0.000000 45 H 4.560386 7.160311 6.041323 1.774006 0.000000 46 H 3.499727 6.436962 6.087579 4.752840 4.375527 47 H 4.900821 6.914256 6.022189 4.939784 4.826484 48 H 3.547590 5.178787 4.598585 4.434786 4.737035 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771518 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338054 0.0735404 0.0655826 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1355391776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0944325699 Hartrees. 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-44707.chk" B after Tr= -0.000031 0.000008 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000146 -0.000000231 -0.000000634 2 9 -0.000000118 -0.000000018 -0.000000143 3 9 0.000000324 0.000000437 0.000000285 4 8 0.000000073 0.000000467 0.000000053 5 7 -0.000000582 -0.000000072 -0.000000296 6 7 0.000000108 -0.000000306 -0.000000113 7 7 -0.000000606 -0.000000596 0.000000514 8 7 0.000000130 0.000000362 -0.000000692 9 7 0.000000069 0.000000423 0.000000131 10 6 -0.000000106 0.000001446 0.000000205 11 6 0.000000433 0.000000283 0.000000687 12 6 -0.000000230 -0.000000689 -0.000000004 13 6 -0.000000032 0.000000638 0.000000008 14 6 -0.000000176 -0.000000460 0.000000309 15 6 0.000000306 0.000000147 -0.000000231 16 6 0.000000265 0.000000211 -0.000000481 17 6 -0.000000588 -0.000000267 0.000000020 18 6 0.000000329 -0.000000577 0.000000103 19 6 -0.000000951 -0.000000195 -0.000000148 20 6 -0.000000042 -0.000000316 -0.000000254 21 6 -0.000000447 -0.000000117 -0.000000079 22 6 0.000000428 -0.000000315 0.000000129 23 6 0.000000259 0.000000138 -0.000000087 24 6 -0.000000220 0.000000227 0.000000109 25 6 0.000000335 -0.000000214 0.000000372 26 6 0.000000439 0.000000328 -0.000000854 27 6 -0.000000246 0.000000582 0.000000256 28 6 0.000000269 -0.000000044 0.000000584 29 6 0.000000340 0.000000124 -0.000000061 30 6 0.000000093 0.000000140 0.000000036 31 6 0.000000567 -0.000000646 0.000000178 32 1 -0.000000508 0.000000224 0.000000409 33 1 -0.000000200 -0.000000003 0.000000076 34 1 0.000000234 -0.000000278 0.000000186 35 1 0.000000187 -0.000000313 -0.000000128 36 1 -0.000000248 -0.000000450 -0.000000079 37 1 -0.000000386 -0.000000161 -0.000000169 38 1 -0.000000386 -0.000000136 0.000000023 39 1 -0.000000230 0.000000191 0.000000102 40 1 0.000000082 0.000000110 -0.000000150 41 1 0.000000126 0.000000206 0.000000119 42 1 0.000000185 0.000000167 0.000000047 43 1 0.000000003 0.000000076 -0.000000165 44 1 -0.000000163 -0.000000084 -0.000000293 45 1 -0.000000319 -0.000000272 0.000000212 46 1 0.000000310 -0.000000040 -0.000000016 47 1 0.000000423 0.000000003 -0.000000265 48 1 0.000000322 -0.000000132 0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001446 RMS 0.000000340 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 0.000000193 Search for a local minimum. Step number 220 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 DE= -3.32D-11 DEPred=-5.40D-11 R= 6.14D-01 Trust test= 6.14D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00004 0.00271 0.00328 0.00421 0.00479 Eigenvalues --- 0.00675 0.00793 0.01093 0.01210 0.01493 Eigenvalues --- 0.01510 0.01646 0.01718 0.01768 0.01827 Eigenvalues --- 0.01944 0.02014 0.02036 0.02110 0.02129 Eigenvalues --- 0.02173 0.02186 0.02203 0.02256 0.02314 Eigenvalues --- 0.02421 0.02501 0.02602 0.02656 0.02836 Eigenvalues --- 0.03195 0.03482 0.03754 0.04111 0.04646 Eigenvalues --- 0.04678 0.04778 0.05068 0.05118 0.05448 Eigenvalues --- 0.05520 0.05744 0.06254 0.06368 0.07171 Eigenvalues --- 0.07677 0.07838 0.08490 0.09248 0.11131 Eigenvalues --- 0.11710 0.12225 0.13380 0.14010 0.14266 Eigenvalues --- 0.14388 0.14812 0.15203 0.15287 0.15399 Eigenvalues --- 0.15569 0.15721 0.15817 0.16134 0.16901 Eigenvalues --- 0.17071 0.17818 0.18687 0.19184 0.19611 Eigenvalues --- 0.20142 0.21056 0.21249 0.21825 0.22086 Eigenvalues --- 0.22244 0.22391 0.22497 0.22919 0.23145 Eigenvalues --- 0.23750 0.24314 0.25075 0.25525 0.26667 Eigenvalues --- 0.27310 0.27611 0.28783 0.29635 0.30515 Eigenvalues --- 0.30883 0.31074 0.32741 0.33349 0.33478 Eigenvalues --- 0.34015 0.34459 0.34597 0.34985 0.35188 Eigenvalues --- 0.35438 0.35476 0.35579 0.35714 0.35795 Eigenvalues --- 0.36018 0.36125 0.36308 0.36698 0.37489 Eigenvalues --- 0.37653 0.38225 0.38321 0.39567 0.40064 Eigenvalues --- 0.40899 0.41370 0.42274 0.42735 0.43571 Eigenvalues --- 0.44275 0.45198 0.46310 0.46729 0.47781 Eigenvalues --- 0.48242 0.48606 0.49256 0.50276 0.50521 Eigenvalues --- 0.52198 0.52640 0.53711 0.54638 0.56659 Eigenvalues --- 0.62261 0.62490 1.21833 Eigenvalue 1 is 3.57D-05 Eigenvector: D7 D6 D5 D18 D19 1 -0.25876 -0.24649 -0.24431 0.22410 0.20923 D57 D58 D60 D61 D59 1 -0.19583 -0.19449 -0.19223 -0.19089 -0.18845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-3.71012146D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.29973. Iteration 1 RMS(Cart)= 0.00026577 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 0.00001 0.00001 3.28313 R2 3.25236 0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 0.00000 0.00000 -0.00003 -0.00003 2.56797 R4 2.53436 -0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 0.00000 0.00000 0.00001 0.00001 2.65096 R6 1.84004 0.00000 0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 0.00000 0.00000 -0.00003 -0.00003 2.55411 R8 2.54570 -0.00000 0.00000 0.00002 0.00002 2.54572 R9 2.72666 0.00000 0.00000 -0.00002 -0.00001 2.72664 R10 2.48936 0.00000 0.00000 -0.00001 -0.00001 2.48935 R11 2.56827 -0.00000 -0.00000 -0.00003 -0.00003 2.56824 R12 2.48546 -0.00000 -0.00000 0.00004 0.00003 2.48550 R13 2.45421 -0.00000 -0.00000 0.00002 0.00002 2.45423 R14 2.60921 0.00000 0.00000 -0.00002 -0.00001 2.60919 R15 2.18567 0.00000 -0.00000 -0.00003 -0.00003 2.18564 R16 2.04181 -0.00000 -0.00000 -0.00002 -0.00002 2.04179 R17 2.04206 0.00000 -0.00000 0.00002 0.00002 2.04208 R18 2.93059 -0.00000 -0.00000 0.00001 0.00001 2.93060 R19 2.06057 0.00000 -0.00000 0.00009 0.00009 2.06066 R20 2.05881 0.00000 0.00000 0.00004 0.00004 2.05884 R21 2.95057 -0.00000 -0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 0.00000 0.00000 0.00005 0.00005 2.87833 R23 2.89798 -0.00000 -0.00000 -0.00005 -0.00005 2.89792 R24 2.84359 -0.00000 -0.00000 0.00002 0.00002 2.84362 R25 2.06386 -0.00000 -0.00000 0.00000 0.00000 2.06386 R26 2.06136 0.00000 -0.00000 0.00001 0.00001 2.06137 R27 2.06391 -0.00000 -0.00000 -0.00002 -0.00002 2.06390 R28 2.06258 -0.00000 -0.00000 -0.00001 -0.00001 2.06257 R29 2.57710 0.00000 0.00000 0.00003 0.00003 2.57713 R30 2.03926 0.00000 0.00000 0.00001 0.00001 2.03928 R31 2.78286 -0.00000 0.00000 0.00003 0.00003 2.78288 R32 2.71120 -0.00000 -0.00000 -0.00004 -0.00004 2.71116 R33 2.64195 0.00000 0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 -0.00000 0.00000 0.00004 0.00004 2.64080 R35 2.61441 0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64086 -0.00000 -0.00000 -0.00002 -0.00002 2.64084 R38 2.04821 0.00000 0.00000 -0.00001 -0.00001 2.04820 R39 2.63929 -0.00000 -0.00000 -0.00002 -0.00002 2.63928 R40 2.61617 -0.00000 -0.00000 0.00003 0.00003 2.61619 R41 2.04824 -0.00000 -0.00000 -0.00001 -0.00001 2.04823 R42 2.04644 0.00000 0.00000 0.00002 0.00002 2.04646 R43 2.62958 -0.00000 -0.00000 -0.00002 -0.00002 2.62956 R44 2.63054 -0.00000 -0.00000 0.00001 0.00001 2.63055 R45 2.61577 -0.00000 -0.00000 -0.00002 -0.00002 2.61575 R46 2.04317 -0.00000 0.00000 -0.00003 -0.00003 2.04314 R47 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 -0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 0.00000 -0.00000 0.00001 0.00001 2.04655 R50 2.61111 0.00000 -0.00000 -0.00001 -0.00001 2.61110 R51 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.87129 0.00000 0.00000 -0.00001 -0.00001 1.87128 A3 1.91139 -0.00000 -0.00000 -0.00003 -0.00003 1.91136 A4 2.10248 0.00000 0.00000 -0.00000 -0.00000 2.10248 A5 2.26616 0.00000 -0.00000 0.00002 0.00002 2.26617 A6 1.78736 0.00000 -0.00000 0.00005 0.00005 1.78740 A7 1.78766 0.00000 -0.00000 0.00001 0.00001 1.78767 A8 1.96260 -0.00000 0.00000 -0.00001 -0.00001 1.96259 A9 2.00995 -0.00000 0.00000 -0.00002 -0.00002 2.00993 A10 2.12365 -0.00000 -0.00000 0.00000 0.00000 2.12366 A11 2.14956 0.00000 0.00000 0.00002 0.00002 2.14958 A12 1.92835 0.00000 0.00000 -0.00001 -0.00001 1.92834 A13 2.14303 -0.00000 -0.00000 0.00004 0.00003 2.14306 A14 2.21180 -0.00000 0.00000 -0.00003 -0.00003 2.21178 A15 1.95291 -0.00000 -0.00000 0.00001 0.00000 1.95292 A16 1.91093 0.00000 -0.00000 0.00013 0.00013 1.91106 A17 1.85398 0.00000 0.00000 -0.00007 -0.00006 1.85392 A18 1.92479 -0.00000 -0.00000 -0.00001 -0.00001 1.92479 A19 1.91805 0.00000 0.00000 -0.00001 -0.00001 1.91804 A20 1.90135 0.00000 0.00000 -0.00005 -0.00005 1.90130 A21 1.91807 -0.00000 0.00000 -0.00006 -0.00006 1.91801 A22 1.92542 0.00000 0.00000 -0.00005 -0.00005 1.92538 A23 1.86601 -0.00000 0.00000 0.00006 0.00006 1.86608 A24 1.91941 -0.00000 -0.00000 0.00005 0.00005 1.91945 A25 1.90637 0.00000 -0.00000 0.00002 0.00002 1.90640 A26 1.92782 0.00000 0.00000 -0.00003 -0.00003 1.92779 A27 1.93838 0.00000 -0.00000 0.00005 0.00005 1.93843 A28 1.92829 0.00000 0.00000 -0.00006 -0.00006 1.92823 A29 1.88523 -0.00000 0.00000 0.00002 0.00002 1.88525 A30 1.91050 -0.00000 -0.00000 -0.00003 -0.00004 1.91047 A31 1.90815 0.00000 0.00000 -0.00001 -0.00001 1.90814 A32 1.89248 -0.00000 -0.00000 0.00003 0.00003 1.89251 A33 1.91398 -0.00000 -0.00000 0.00006 0.00006 1.91404 A34 1.93145 -0.00000 -0.00000 0.00000 0.00000 1.93145 A35 1.93000 -0.00000 -0.00000 0.00001 0.00001 1.93001 A36 1.90149 0.00000 0.00000 -0.00003 -0.00003 1.90146 A37 1.89358 0.00000 0.00000 -0.00002 -0.00002 1.89356 A38 1.89263 0.00000 0.00000 -0.00002 -0.00002 1.89261 A39 1.98376 0.00000 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2.09400 A58 2.09750 -0.00000 -0.00000 0.00001 0.00001 2.09752 A59 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A60 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A61 2.08973 0.00000 0.00000 0.00003 0.00003 2.08976 A62 2.10055 -0.00000 -0.00000 -0.00003 -0.00003 2.10052 A63 2.10640 -0.00000 -0.00000 -0.00002 -0.00002 2.10638 A64 2.08100 -0.00000 -0.00000 -0.00001 -0.00001 2.08098 A65 2.09578 0.00000 0.00000 0.00003 0.00003 2.09581 A66 2.10508 -0.00000 -0.00000 -0.00002 -0.00002 2.10506 A67 2.13234 -0.00000 0.00000 0.00002 0.00002 2.13237 A68 2.04530 0.00000 -0.00000 0.00000 0.00000 2.04530 A69 2.09118 0.00000 0.00000 0.00001 0.00001 2.09119 A70 2.09001 -0.00000 -0.00000 -0.00004 -0.00004 2.08997 A71 2.10194 0.00000 0.00000 0.00003 0.00003 2.10197 A72 2.07174 -0.00000 -0.00000 0.00001 0.00001 2.07175 A73 2.07411 -0.00000 -0.00000 -0.00001 -0.00001 2.07409 A74 2.13734 0.00000 0.00000 -0.00000 -0.00000 2.13734 A75 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06440 A76 2.09257 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001349 0.000006 NO RMS Displacement 0.000266 0.000004 NO Predicted change in Energy=-3.351653D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003653 7.876783 6.631155 2 9 0 -2.037028 10.799104 2.859936 3 9 0 2.341762 9.516636 -0.057738 4 8 0 1.068455 8.394139 4.422507 5 7 0 1.132524 11.116230 5.112600 6 7 0 2.111527 10.810065 5.992700 7 7 0 2.806547 12.409873 4.556667 8 7 0 -0.505544 7.375549 6.475029 9 7 0 3.789760 4.382380 12.017783 10 6 0 3.088037 11.611906 5.620171 11 6 0 1.571874 12.064691 4.262793 12 6 0 -0.112512 10.387038 5.120486 13 6 0 -0.073875 9.166471 4.164600 14 6 0 -1.363241 8.305003 4.347082 15 6 0 -1.347029 7.084998 3.418107 16 6 0 -1.492487 7.846579 5.774490 17 6 0 -2.215591 7.206722 8.006684 18 6 0 -0.890119 7.013269 7.750670 19 6 0 3.003152 4.831654 11.298685 20 6 0 0.112440 6.461306 8.677425 21 6 0 -0.129374 6.399351 10.053018 22 6 0 0.812212 5.864437 10.914013 23 6 0 2.024216 5.386395 10.408588 24 6 0 2.280249 5.453664 9.037261 25 6 0 1.330437 5.987152 8.182923 26 6 0 0.038740 9.658212 2.727420 27 6 0 1.154883 9.346302 1.957211 28 6 0 1.256926 9.831895 0.665010 29 6 0 0.283009 10.631193 0.092926 30 6 0 -0.835687 10.950819 0.851970 31 6 0 -0.934584 10.461910 2.140524 32 1 0 4.037174 11.627881 6.136208 33 1 0 0.962788 12.461714 3.463336 34 1 0 0.964294 8.013918 5.312838 35 1 0 -2.224884 8.931359 4.106182 36 1 0 -2.763455 6.975736 8.907256 37 1 0 -1.055038 6.790146 10.460615 38 1 0 0.620192 5.821732 11.979876 39 1 0 3.222409 5.085828 8.647619 40 1 0 1.524346 6.036589 7.118632 41 1 0 1.941758 8.734487 2.376099 42 1 0 0.406986 10.991059 -0.920971 43 1 0 -1.632877 11.572302 0.462361 44 1 0 -0.928165 11.056620 4.845784 45 1 0 -0.261553 10.050365 6.145880 46 1 0 -0.449601 6.493560 3.604476 47 1 0 -2.225807 6.459225 3.588362 48 1 0 -1.343953 7.398766 2.372716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867896 0.000000 3 F 8.718019 5.415842 0.000000 4 O 4.661313 4.227235 4.791024 0.000000 5 N 5.468819 3.901426 5.545571 2.808934 0.000000 6 N 5.931006 5.198542 6.191426 3.064344 1.351576 7 N 7.655771 5.379005 5.466222 4.377795 2.187448 8 N 2.552677 5.209134 7.440998 2.779900 4.304901 9 N 9.347571 12.609202 13.201344 9.010434 10.004359 10 C 7.216780 5.877571 6.098010 3.983357 2.080229 11 C 6.639515 4.073560 5.074673 3.708355 1.347137 12 C 4.116091 2.997273 5.796124 2.419402 1.442878 13 C 4.041136 2.867335 4.877095 1.402829 2.481061 14 C 2.844523 2.980961 5.881967 2.434498 3.836386 15 C 3.700676 3.818670 5.621524 2.925275 5.026959 16 C 1.737357 4.184323 7.176729 2.947219 4.244926 17 C 1.721076 6.279021 9.546730 5.004122 5.905069 18 C 2.542832 6.290248 8.813803 4.101156 5.280604 19 C 8.193922 11.498972 12.302635 7.982241 9.014588 20 C 3.987585 7.568348 9.518823 4.770129 5.951207 21 C 4.706743 8.645079 10.865144 6.092341 6.946154 22 C 6.078917 9.865965 11.664365 6.971707 7.832006 23 C 6.763912 10.137716 11.256274 6.767065 7.853255 24 C 6.291302 9.239695 9.961452 5.604533 6.984618 25 C 4.976246 7.926468 9.021559 4.472466 5.981095 26 C 5.260114 2.372343 3.616774 2.351917 3.001877 27 C 6.426403 3.621304 2.344720 2.644196 3.617959 28 C 7.587482 4.074718 1.341127 4.027586 4.630988 29 C 7.819038 3.614846 2.345932 4.936254 5.114104 30 C 6.895560 2.344817 3.602864 4.786555 4.696189 31 C 5.579399 1.358910 4.057135 3.673594 3.678900 32 H 7.993057 6.951026 6.759936 4.712447 3.121947 33 H 6.840272 3.482422 4.793017 4.180471 2.135231 34 H 4.183463 4.773042 5.744447 0.973708 3.113316 35 H 2.845013 2.253195 6.207659 3.351828 4.130221 36 H 2.459718 7.191378 10.624995 6.066990 6.835331 37 H 4.432002 8.649068 11.384540 6.598543 7.218151 38 H 6.779698 10.724195 12.709062 7.995751 8.686407 39 H 7.114732 9.685065 9.807693 5.782388 7.295871 40 H 4.911896 7.314468 8.017430 3.610398 5.475440 41 H 6.580141 4.508602 2.587532 2.250841 3.716988 42 H 8.852445 4.506142 2.581173 5.977817 6.078327 43 H 7.320512 2.551380 4.504888 5.751580 5.429564 44 H 4.196017 2.288992 6.091674 3.354766 2.078745 45 H 3.532571 3.809245 6.748851 2.735328 2.036464 46 H 4.194910 4.648869 5.508404 2.566295 5.113378 47 H 3.445736 4.404633 6.595793 3.910479 5.940486 48 H 4.595367 3.504288 4.896629 3.318452 5.240176 6 7 8 9 10 6 N 0.000000 7 N 2.259342 0.000000 8 N 4.344837 6.324119 0.000000 9 N 8.968458 11.003436 7.624357 0.000000 10 C 1.317307 1.359054 5.620617 9.679252 0.000000 11 C 2.204062 1.315268 5.585491 11.138977 2.084764 12 C 2.426120 3.595922 3.325407 9.942654 3.463163 13 C 3.289275 4.355480 2.954965 9.974351 4.254001 14 C 4.588835 5.854999 2.475417 10.038927 5.689485 15 C 5.697917 6.848563 3.183911 10.375219 6.709083 16 C 4.671058 6.386583 1.298722 8.881527 5.931500 17 C 5.980315 8.012320 2.301897 7.754358 7.295859 18 C 5.149369 7.279445 1.380726 6.857923 6.442997 19 C 8.043002 10.145091 6.484598 1.156591 8.844464 20 C 5.487787 7.721678 2.463391 5.385407 6.688024 21 C 6.400173 8.657706 3.727797 4.825774 7.561256 22 C 7.096956 9.340019 4.870783 3.504368 8.138646 23 C 6.994562 9.175308 5.082254 2.591274 7.925759 24 C 6.163510 8.291053 4.244917 3.508530 7.088933 25 C 5.354221 7.521967 2.866247 4.830085 6.426097 26 C 4.035500 4.310283 4.421693 11.323224 4.634991 27 C 4.398061 4.344035 5.201112 11.523811 4.720945 28 C 5.483743 4.918566 6.549524 12.845152 5.574498 29 C 6.179223 5.427424 7.207792 13.912123 6.275381 30 C 5.927309 5.396248 6.671607 13.755528 6.210345 31 C 4.923339 4.860902 5.338318 12.523593 5.441683 32 H 2.097030 2.149628 6.231647 9.335493 1.080468 33 H 3.231907 2.144180 6.090597 12.101487 3.144963 34 H 3.097870 4.825983 1.979552 8.131889 4.189303 35 H 5.088511 6.133376 3.314832 10.929895 6.140409 36 H 6.852895 8.915290 3.342715 7.703604 8.157142 37 H 6.793317 9.019411 4.065654 5.629759 7.990266 38 H 7.934345 10.163060 5.829663 3.481284 8.947750 39 H 6.406993 8.399433 4.884732 3.489231 7.195360 40 H 4.939493 6.987593 2.515451 5.645369 5.981194 41 H 4.173326 4.360184 4.963590 10.738623 4.485254 42 H 7.122995 6.146174 8.282840 14.917412 7.096480 43 H 6.722069 6.096996 7.418611 14.650179 6.992253 44 H 3.258209 3.982833 4.047633 10.873907 4.127698 45 H 2.496421 4.184031 2.706014 9.111446 3.732899 46 H 5.558346 6.819966 3.003516 9.654688 6.540289 47 H 6.597204 7.853178 3.483073 10.561982 7.675630 48 H 6.056533 6.863490 4.187175 11.334942 6.923803 11 12 13 14 15 11 C 0.000000 12 C 2.527313 0.000000 13 C 3.334339 1.550805 0.000000 14 C 4.770457 2.548990 1.561375 0.000000 15 C 5.833595 3.914792 2.551608 1.533516 0.000000 16 C 5.428444 2.964116 2.519190 1.504777 2.480667 17 C 7.208430 4.781997 4.815513 3.914768 4.671644 18 C 6.613891 4.347972 4.261740 3.671081 4.357179 19 C 10.191622 8.873545 8.896848 8.913716 9.279286 20 C 7.281267 5.302245 5.264809 4.932416 5.493585 21 C 8.277501 6.342855 6.506419 6.140980 6.780474 22 C 9.124635 7.407699 7.565921 7.335772 7.895613 23 C 9.087082 7.585254 7.594626 7.532264 7.944644 24 C 8.185537 6.738295 6.562748 6.588091 6.884278 25 C 7.236173 5.551543 5.312916 5.228959 5.574725 26 C 3.240218 2.506158 1.523148 2.533778 3.003138 27 C 3.588765 3.563107 2.532736 3.624463 3.675224 28 C 4.246012 4.694125 3.802756 4.770150 4.680339 29 C 4.593896 5.049000 4.341809 5.120462 5.127314 30 C 4.320970 4.365897 3.838981 4.415253 4.668094 31 C 3.654486 3.092181 2.552620 3.115268 3.633988 32 H 3.127010 4.448739 5.181361 6.588397 7.550861 33 H 1.080622 2.864733 3.524921 4.844550 5.852040 34 H 4.228536 2.613085 1.929928 2.536698 3.129714 35 H 4.925207 2.758610 2.164609 1.092146 2.157111 36 H 8.140244 5.744921 5.875878 4.952044 5.670005 37 H 8.551871 6.507148 6.800692 6.305955 7.054723 38 H 9.971640 8.272250 8.529217 8.268022 8.875229 39 H 8.405683 7.187851 6.900333 7.062995 7.226634 40 H 6.670540 5.059477 4.590945 4.600582 4.799776 41 H 3.845347 3.805603 2.729126 3.871983 3.823966 42 H 5.420430 6.093761 5.424333 6.172599 6.096021 43 H 4.995614 5.041278 4.682423 5.083207 5.380896 44 H 2.757948 1.090454 2.183228 2.830086 4.241166 45 H 3.311341 1.089494 2.177604 2.737823 4.172817 46 H 5.962990 4.191789 2.756694 2.160447 1.090830 47 H 6.804299 4.716050 3.506000 2.174068 1.092167 48 H 5.817671 4.242223 2.819349 2.172500 1.091467 16 17 18 19 20 16 C 0.000000 17 C 2.432074 0.000000 18 C 2.227675 1.363761 0.000000 19 C 7.734162 6.611618 5.701352 0.000000 20 C 3.594691 2.534811 1.472638 4.228828 0.000000 21 C 4.717874 3.031770 2.501286 3.717806 1.398058 22 C 5.971199 4.407027 3.771537 2.452516 2.418317 23 C 6.316215 5.201798 4.266685 1.434687 2.794145 24 C 5.532201 4.934357 3.760176 2.454287 2.417483 25 C 4.150532 3.754028 2.484075 3.720366 1.397452 26 C 3.861517 6.241990 5.752525 10.273752 6.754865 27 C 4.881532 7.248035 6.571852 10.538562 7.387230 28 C 6.132499 8.535226 7.922186 11.879679 8.767527 29 C 6.571653 8.977614 8.550242 12.907473 9.545191 30 C 5.856526 8.192211 7.943508 12.700973 9.071517 31 C 4.511865 6.830012 6.585502 11.448907 7.735126 32 H 6.708669 7.883045 6.941135 8.597039 6.968129 33 H 5.715705 7.639309 7.176353 11.125358 7.994668 34 H 2.505373 4.245001 3.222292 7.079132 3.802197 35 H 2.120473 4.264783 4.329314 9.791427 5.697413 36 H 3.491124 1.079139 2.201929 6.600741 2.930569 37 H 4.823606 2.746306 2.724112 4.583335 2.156596 38 H 6.860774 5.074063 4.646179 2.668853 3.401918 39 H 6.173075 5.872038 4.629518 2.672233 3.400697 40 H 3.766173 4.018081 2.680115 4.594733 2.145623 41 H 4.912381 7.163875 6.314122 9.796489 6.944096 42 H 7.637078 10.045005 9.628221 13.928329 10.617657 43 H 6.489949 8.735825 8.628784 13.577740 9.831362 44 H 3.388999 5.144945 4.978804 9.790065 6.072992 45 H 2.551430 3.920096 3.492047 8.027742 4.407940 46 H 2.761744 4.796535 4.201794 8.595597 5.104091 47 H 2.691034 4.481118 4.406340 9.457276 5.600533 48 H 3.434336 5.704228 5.410818 10.254770 6.538293 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406338 1.397474 0.000000 24 C 2.780715 2.417865 1.396645 0.000000 25 C 2.407947 2.782530 2.407452 1.384430 0.000000 26 C 8.019528 9.056009 9.010599 7.906749 6.701319 27 C 8.710679 9.615878 9.373494 8.157585 7.076313 28 C 10.091525 10.999117 10.737250 9.503194 8.444316 29 C 10.829679 11.836297 11.702674 10.526010 9.386813 30 C 10.289510 11.394366 11.422382 10.340540 9.114437 31 C 8.930863 10.057941 10.142793 9.109483 7.852667 32 H 7.748487 8.151387 7.826966 7.044420 6.582804 33 H 9.020475 9.952856 9.971123 9.050807 8.020575 34 H 5.125645 6.001380 5.830436 4.707225 3.532595 35 H 6.794636 8.060802 8.387011 7.530348 6.158611 36 H 2.929739 4.248230 5.263250 5.269968 4.273396 37 H 1.084302 2.132869 3.384528 3.864747 3.394580 38 H 2.146689 1.083862 2.151684 3.398566 3.866350 39 H 3.864575 3.398798 2.151051 1.083877 2.146599 40 H 3.387773 3.865448 3.390639 2.142971 1.082940 41 H 8.287191 9.077943 8.702724 7.432998 6.452966 42 H 11.907976 12.904004 12.743101 11.547218 10.429417 43 H 11.000029 12.157105 12.270583 11.237402 9.979089 44 H 7.031607 8.173804 8.474243 7.697760 6.475900 45 H 5.349121 6.435065 6.719229 5.995874 4.815981 46 H 6.457175 7.444280 7.324037 6.168356 4.938336 47 H 6.796350 7.952892 8.107351 7.141862 5.829212 48 H 7.839710 8.941866 8.942563 7.831630 6.550078 26 27 28 29 30 26 C 0.000000 27 C 1.391504 0.000000 28 C 2.401599 1.384196 0.000000 29 C 2.819027 2.426245 1.383716 0.000000 30 C 2.439829 2.785391 2.380331 1.389169 0.000000 31 C 1.392027 2.375723 2.716023 2.388272 1.381732 32 H 5.611320 5.565719 6.394478 7.183898 7.219859 33 H 3.042213 3.465704 3.851375 3.895198 3.512343 34 H 3.200741 3.615495 4.999298 5.878925 5.636015 35 H 2.748326 4.026547 4.977513 5.028437 4.074062 36 H 7.296462 8.323225 9.604985 10.016771 9.187230 37 H 8.320124 9.150168 10.514338 11.137010 10.473079 38 H 10.033175 10.637777 12.021357 12.827477 12.339263 39 H 8.129650 8.196821 9.492646 10.610085 10.565908 40 H 5.882681 6.142555 7.491670 8.485979 8.306051 41 H 2.144335 1.081184 2.145024 3.400267 3.866433 42 H 3.901646 3.398310 2.140419 1.082988 2.165450 43 H 3.404194 3.867979 3.379504 2.166285 1.083304 44 H 2.716232 3.950713 4.873751 4.923168 3.996286 45 H 3.453959 4.477381 5.691524 6.105092 5.400549 46 H 3.320050 3.664149 4.764156 5.476103 5.252858 47 H 4.012843 4.735496 5.661300 5.993124 5.440100 48 H 2.672593 3.195266 3.949804 4.277035 3.897189 31 32 33 34 35 31 C 0.000000 32 H 6.484085 0.000000 33 H 3.057625 4.158289 0.000000 34 H 4.434184 4.814693 4.817007 0.000000 35 H 2.805579 7.113762 4.799782 3.531087 0.000000 36 H 7.828591 8.693085 8.580041 5.281455 5.211989 37 H 9.095069 8.248322 9.230397 5.663473 6.806773 38 H 10.989151 8.918273 10.804545 7.026626 8.930806 39 H 9.408781 7.054750 9.294427 4.979313 8.067575 40 H 7.100097 6.208222 7.413419 2.735760 5.613491 41 H 3.363456 5.186610 4.004084 3.177907 4.515845 42 H 3.384163 7.961632 4.657670 6.930681 6.036669 43 H 2.129979 8.021540 4.066249 6.552444 4.538995 44 H 2.769865 5.161988 2.731512 3.613526 2.597157 45 H 4.082305 4.579051 3.809155 2.518685 3.044209 46 H 4.257485 7.273382 6.134626 2.688696 3.057157 47 H 4.448031 8.510667 6.797988 3.945583 2.525784 48 H 3.099089 7.810622 5.669564 3.788236 2.475840 36 37 38 39 40 36 H 0.000000 37 H 2.316475 0.000000 38 H 4.713999 2.460157 0.000000 39 H 6.282495 4.948557 4.291506 0.000000 40 H 4.739875 4.288347 4.949277 2.474907 0.000000 41 H 8.239433 8.838589 10.122411 7.367818 5.472158 42 H 11.080097 12.219889 13.899613 11.591216 9.509495 43 H 9.681057 11.098108 13.068991 11.517231 9.215103 44 H 6.042967 7.053029 8.983135 8.205582 6.031696 45 H 4.830947 5.465856 7.259085 6.560741 4.499565 46 H 5.805677 6.889206 8.470131 6.395206 4.056425 47 H 5.370891 6.979116 8.883896 7.560778 5.167695 48 H 6.700309 8.115910 9.931889 8.097886 5.710200 41 42 43 44 45 41 H 0.000000 42 H 4.279990 0.000000 43 H 4.949102 2.532290 0.000000 44 H 4.441633 5.919662 4.469557 0.000000 45 H 4.560413 7.160463 6.041457 1.774026 0.000000 46 H 3.499895 6.437462 6.088239 4.753040 4.375495 47 H 4.900510 6.913986 6.022209 4.939739 4.826538 48 H 3.546839 5.178681 4.599058 4.434957 4.737017 46 47 48 46 H 0.000000 47 H 1.776610 0.000000 48 H 1.771016 1.771496 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338085 0.0735384 0.0655832 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1331699194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0920632179 Hartrees. 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-44707.chk" B after Tr= -0.000572 0.000103 -0.000021 Rot= 1.000000 -0.000001 -0.000008 0.000012 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827035 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008242 0.000000125 -0.000004833 2 9 -0.000001694 0.000007322 0.000010124 3 9 0.000001755 -0.000002321 0.000000007 4 8 -0.000000296 0.000003534 -0.000021652 5 7 0.000009573 0.000011948 -0.000028894 6 7 -0.000006182 -0.000004372 0.000035885 7 7 -0.000021281 0.000008454 -0.000010606 8 7 -0.000013049 0.000006193 -0.000005036 9 7 0.000027087 -0.000015262 0.000026370 10 6 -0.000006163 -0.000012103 -0.000013395 11 6 0.000013605 0.000003294 -0.000006053 12 6 -0.000036257 -0.000002402 0.000011114 13 6 0.000003429 -0.000000295 -0.000004635 14 6 -0.000004108 0.000009399 0.000020096 15 6 0.000009581 -0.000009912 -0.000010759 16 6 -0.000005172 -0.000005900 0.000002390 17 6 0.000010978 0.000001076 -0.000006145 18 6 -0.000011102 -0.000010814 0.000017729 19 6 -0.000015694 0.000007947 -0.000018912 20 6 0.000012583 0.000001101 -0.000016236 21 6 -0.000001613 -0.000010544 -0.000010999 22 6 -0.000012594 0.000010504 0.000005580 23 6 -0.000004900 0.000004025 -0.000004838 24 6 -0.000010910 0.000001566 -0.000021526 25 6 -0.000003393 0.000011900 0.000015324 26 6 -0.000001473 -0.000004034 0.000013209 27 6 -0.000008748 -0.000006705 0.000000689 28 6 0.000003623 0.000007636 -0.000011457 29 6 0.000005887 0.000011017 0.000002572 30 6 -0.000001465 -0.000000463 -0.000008808 31 6 -0.000000085 -0.000013982 0.000002184 32 1 0.000005593 0.000001087 0.000004469 33 1 0.000000799 0.000001490 0.000014610 34 1 0.000003927 0.000004951 0.000010172 35 1 0.000001173 0.000002113 0.000001900 36 1 0.000003607 0.000001244 -0.000004542 37 1 0.000004812 -0.000000029 0.000005194 38 1 0.000000182 -0.000000726 0.000004090 39 1 0.000002922 -0.000000146 0.000002038 40 1 -0.000000808 -0.000006539 0.000006664 41 1 0.000013451 -0.000003225 0.000003977 42 1 0.000001519 -0.000003506 0.000002525 43 1 -0.000002570 -0.000003004 0.000002326 44 1 0.000030443 -0.000008859 0.000003048 45 1 0.000001049 0.000001809 -0.000014313 46 1 -0.000001182 0.000005827 -0.000000623 47 1 -0.000005178 -0.000002450 0.000003046 48 1 0.000000098 0.000002032 -0.000003069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036257 RMS 0.000010263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040803 RMS 0.000006122 Search for a local minimum. Step number 221 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 DE= 3.01D-08 DEPred=-3.35D-10 R=-8.99D+01 Trust test=-8.99D+01 RLast= 2.31D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00193 0.00274 0.00306 0.00359 0.00460 Eigenvalues --- 0.00744 0.00791 0.01061 0.01390 0.01491 Eigenvalues --- 0.01641 0.01657 0.01773 0.01813 0.01929 Eigenvalues --- 0.01944 0.02016 0.02105 0.02122 0.02148 Eigenvalues --- 0.02170 0.02205 0.02249 0.02288 0.02334 Eigenvalues --- 0.02455 0.02556 0.02601 0.02645 0.02817 Eigenvalues --- 0.03206 0.03577 0.03863 0.04198 0.04647 Eigenvalues --- 0.04722 0.04790 0.05134 0.05296 0.05497 Eigenvalues --- 0.05551 0.05813 0.06237 0.06396 0.07235 Eigenvalues --- 0.07656 0.07764 0.08653 0.09277 0.11659 Eigenvalues --- 0.11877 0.12996 0.13447 0.14206 0.14371 Eigenvalues --- 0.14410 0.14860 0.15239 0.15292 0.15437 Eigenvalues --- 0.15560 0.15772 0.15836 0.16138 0.16825 Eigenvalues --- 0.17163 0.18267 0.18786 0.19408 0.19851 Eigenvalues --- 0.20103 0.21306 0.21441 0.21875 0.22084 Eigenvalues --- 0.22315 0.22455 0.22563 0.23041 0.23121 Eigenvalues --- 0.23743 0.24343 0.25264 0.25550 0.27006 Eigenvalues --- 0.27530 0.27831 0.28780 0.30072 0.30422 Eigenvalues --- 0.30927 0.32274 0.32762 0.33537 0.33704 Eigenvalues --- 0.34280 0.34600 0.34721 0.35181 0.35383 Eigenvalues --- 0.35478 0.35541 0.35590 0.35778 0.35918 Eigenvalues --- 0.35969 0.36106 0.36577 0.36835 0.37460 Eigenvalues --- 0.37992 0.38288 0.38496 0.39788 0.40540 Eigenvalues --- 0.40864 0.41468 0.42507 0.43149 0.43333 Eigenvalues --- 0.44415 0.45393 0.46456 0.47017 0.47617 Eigenvalues --- 0.48273 0.48746 0.49391 0.50668 0.51104 Eigenvalues --- 0.52321 0.52715 0.53812 0.54839 0.56976 Eigenvalues --- 0.62299 0.62746 1.27096 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-6.05896586D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.01785 0.98215 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026143 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28313 -0.00001 -0.00001 -0.00000 -0.00001 3.28311 R2 3.25236 -0.00000 -0.00000 0.00000 -0.00000 3.25236 R3 2.56797 0.00001 0.00002 0.00000 0.00003 2.56799 R4 2.53436 0.00000 0.00000 -0.00000 0.00000 2.53436 R5 2.65096 -0.00000 -0.00001 0.00000 -0.00001 2.65095 R6 1.84004 0.00001 0.00000 0.00000 0.00000 1.84004 R7 2.55411 0.00001 0.00003 0.00000 0.00003 2.55414 R8 2.54572 -0.00000 -0.00002 -0.00000 -0.00002 2.54570 R9 2.72664 0.00000 0.00001 0.00000 0.00002 2.72666 R10 2.48935 0.00001 0.00001 0.00000 0.00001 2.48936 R11 2.56824 0.00001 0.00003 -0.00000 0.00003 2.56827 R12 2.48550 -0.00002 -0.00003 -0.00000 -0.00004 2.48546 R13 2.45423 -0.00001 -0.00002 -0.00000 -0.00002 2.45421 R14 2.60919 0.00000 0.00001 0.00000 0.00002 2.60921 R15 2.18564 0.00004 0.00003 0.00000 0.00003 2.18567 R16 2.04179 0.00001 0.00002 -0.00000 0.00002 2.04181 R17 2.04208 -0.00001 -0.00002 -0.00000 -0.00002 2.04206 R18 2.93060 -0.00000 -0.00001 -0.00000 -0.00001 2.93059 R19 2.06066 -0.00003 -0.00009 -0.00000 -0.00009 2.06057 R20 2.05884 -0.00001 -0.00004 -0.00000 -0.00004 2.05881 R21 2.95057 0.00000 0.00000 -0.00000 0.00000 2.95057 R22 2.87833 -0.00002 -0.00005 0.00000 -0.00005 2.87829 R23 2.89792 0.00001 0.00005 -0.00000 0.00005 2.89797 R24 2.84362 -0.00000 -0.00002 -0.00000 -0.00002 2.84359 R25 2.06386 -0.00000 -0.00000 -0.00000 -0.00000 2.06386 R26 2.06137 -0.00000 -0.00001 -0.00000 -0.00001 2.06136 R27 2.06390 0.00001 0.00002 0.00000 0.00002 2.06391 R28 2.06257 0.00000 0.00001 -0.00000 0.00001 2.06258 R29 2.57713 -0.00001 -0.00003 0.00000 -0.00003 2.57710 R30 2.03928 -0.00001 -0.00001 0.00000 -0.00001 2.03926 R31 2.78288 -0.00001 -0.00003 -0.00000 -0.00003 2.78286 R32 2.71116 0.00002 0.00004 -0.00000 0.00004 2.71120 R33 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64080 -0.00002 -0.00004 -0.00000 -0.00004 2.64076 R35 2.61441 -0.00000 -0.00000 0.00000 -0.00000 2.61441 R36 2.04903 -0.00000 -0.00000 0.00000 -0.00000 2.04903 R37 2.64084 0.00001 0.00002 -0.00000 0.00002 2.64086 R38 2.04820 0.00000 0.00001 0.00000 0.00001 2.04821 R39 2.63928 0.00001 0.00002 -0.00000 0.00002 2.63929 R40 2.61619 -0.00001 -0.00003 -0.00000 -0.00003 2.61617 R41 2.04823 0.00000 0.00001 -0.00000 0.00000 2.04824 R42 2.04646 -0.00001 -0.00002 0.00000 -0.00002 2.04644 R43 2.62956 0.00001 0.00002 -0.00000 0.00002 2.62958 R44 2.63055 -0.00001 -0.00001 -0.00000 -0.00001 2.63054 R45 2.61575 0.00001 0.00002 -0.00000 0.00002 2.61577 R46 2.04314 0.00001 0.00003 0.00000 0.00003 2.04317 R47 2.61484 0.00000 -0.00000 0.00000 -0.00000 2.61484 R48 2.62515 0.00001 0.00000 0.00000 0.00000 2.62515 R49 2.04655 -0.00000 -0.00001 -0.00000 -0.00001 2.04654 R50 2.61110 0.00001 0.00001 0.00000 0.00001 2.61111 R51 2.04715 -0.00000 -0.00000 0.00000 -0.00000 2.04715 A1 1.55984 -0.00000 -0.00000 0.00000 -0.00000 1.55983 A2 1.87128 0.00000 0.00001 0.00000 0.00001 1.87129 A3 1.91136 0.00001 0.00003 -0.00000 0.00003 1.91139 A4 2.10248 -0.00001 0.00000 0.00000 0.00000 2.10248 A5 2.26617 -0.00000 -0.00002 0.00000 -0.00002 2.26616 A6 1.78740 -0.00002 -0.00004 -0.00000 -0.00005 1.78736 A7 1.78767 -0.00000 -0.00001 0.00000 -0.00001 1.78766 A8 1.96259 0.00001 0.00001 -0.00000 0.00001 1.96260 A9 2.00993 0.00001 0.00002 0.00000 0.00002 2.00995 A10 2.12366 -0.00000 -0.00000 -0.00000 -0.00001 2.12365 A11 2.14958 -0.00000 -0.00002 0.00000 -0.00002 2.14956 A12 1.92834 0.00000 0.00001 0.00000 0.00001 1.92835 A13 2.14306 -0.00000 -0.00003 -0.00000 -0.00004 2.14303 A14 2.21178 0.00000 0.00003 0.00000 0.00003 2.21180 A15 1.95292 0.00000 -0.00000 -0.00000 -0.00001 1.95291 A16 1.91106 -0.00001 -0.00013 -0.00000 -0.00013 1.91093 A17 1.85392 0.00000 0.00006 0.00000 0.00006 1.85398 A18 1.92479 0.00001 0.00001 -0.00000 0.00001 1.92479 A19 1.91804 -0.00000 0.00001 0.00000 0.00001 1.91806 A20 1.90130 0.00000 0.00005 0.00000 0.00006 1.90135 A21 1.91801 0.00000 0.00006 0.00000 0.00006 1.91807 A22 1.92538 0.00001 0.00004 0.00000 0.00005 1.92542 A23 1.86608 -0.00001 -0.00006 -0.00000 -0.00006 1.86601 A24 1.91945 -0.00001 -0.00005 -0.00000 -0.00005 1.91940 A25 1.90640 0.00000 -0.00002 0.00000 -0.00002 1.90637 A26 1.92779 -0.00000 0.00003 0.00000 0.00003 1.92782 A27 1.93843 -0.00001 -0.00005 -0.00000 -0.00005 1.93838 A28 1.92823 0.00001 0.00006 0.00000 0.00006 1.92829 A29 1.88525 -0.00000 -0.00002 -0.00000 -0.00002 1.88523 A30 1.91047 -0.00000 0.00004 -0.00000 0.00003 1.91050 A31 1.90814 0.00000 0.00001 0.00000 0.00001 1.90815 A32 1.89251 -0.00000 -0.00003 0.00000 -0.00003 1.89248 A33 1.91404 -0.00000 -0.00006 -0.00000 -0.00006 1.91399 A34 1.93145 -0.00000 -0.00000 -0.00000 -0.00000 1.93145 A35 1.93001 -0.00000 -0.00001 0.00000 -0.00001 1.93000 A36 1.90146 0.00000 0.00003 0.00000 0.00003 1.90149 A37 1.89356 0.00000 0.00002 0.00000 0.00002 1.89358 A38 1.89261 0.00000 0.00002 0.00000 0.00002 1.89263 A39 1.98376 -0.00000 -0.00000 0.00000 -0.00000 1.98376 A40 2.13784 -0.00000 -0.00005 -0.00000 -0.00005 2.13780 A41 2.16144 0.00000 0.00005 -0.00000 0.00005 2.16148 A42 1.92861 0.00000 0.00001 -0.00000 0.00001 1.92862 A43 2.11513 -0.00000 0.00001 0.00000 0.00001 2.11514 A44 2.23920 -0.00000 -0.00002 -0.00000 -0.00002 2.23918 A45 1.98989 -0.00001 -0.00001 0.00000 -0.00001 1.98987 A46 2.08305 -0.00000 -0.00003 -0.00000 -0.00003 2.08302 A47 2.21019 0.00001 0.00004 0.00000 0.00004 2.21023 A48 2.11538 -0.00000 -0.00001 -0.00000 -0.00001 2.11537 A49 2.09191 0.00000 0.00002 -0.00000 0.00002 2.09193 A50 2.07589 -0.00000 -0.00001 0.00000 -0.00001 2.07588 A51 2.10802 0.00000 0.00002 -0.00000 0.00002 2.10804 A52 2.09619 0.00000 0.00003 -0.00000 0.00003 2.09622 A53 2.07879 -0.00001 -0.00005 0.00000 -0.00005 2.07874 A54 2.09145 -0.00001 -0.00002 -0.00000 -0.00003 2.09142 A55 2.10210 0.00000 0.00002 -0.00000 0.00002 2.10213 A56 2.08959 0.00000 0.00000 0.00000 0.00000 2.08960 A57 2.09400 0.00000 0.00002 -0.00000 0.00002 2.09402 A58 2.09752 -0.00000 -0.00001 -0.00000 -0.00001 2.09750 A59 2.09166 -0.00000 -0.00000 0.00000 -0.00000 2.09166 A60 2.09290 0.00000 -0.00000 0.00000 -0.00000 2.09290 A61 2.08976 -0.00000 -0.00002 0.00000 -0.00002 2.08973 A62 2.10052 0.00000 0.00003 -0.00000 0.00003 2.10055 A63 2.10638 0.00001 0.00002 -0.00000 0.00002 2.10640 A64 2.08098 -0.00000 0.00001 -0.00000 0.00001 2.08099 A65 2.09581 -0.00001 -0.00003 0.00000 -0.00003 2.09578 A66 2.10506 0.00001 0.00002 0.00000 0.00002 2.10508 A67 2.13237 -0.00001 -0.00002 -0.00000 -0.00002 2.13234 A68 2.04530 0.00000 -0.00000 0.00000 -0.00000 2.04530 A69 2.09119 -0.00000 -0.00001 0.00000 -0.00001 2.09118 A70 2.08997 0.00000 0.00004 0.00000 0.00004 2.09001 A71 2.10197 -0.00000 -0.00003 -0.00000 -0.00003 2.10194 A72 2.07175 -0.00000 -0.00001 -0.00000 -0.00001 2.07174 A73 2.07409 0.00000 0.00001 0.00000 0.00001 2.07411 A74 2.13734 -0.00000 0.00000 0.00000 0.00000 2.13734 A75 2.06440 0.00000 0.00000 -0.00000 0.00000 2.06441 A76 2.09259 -0.00000 -0.00002 0.00000 -0.00002 2.09257 A77 2.12619 0.00000 0.00002 -0.00000 0.00002 2.12621 A78 2.07805 0.00000 -0.00000 -0.00000 -0.00001 2.07805 A79 2.12715 0.00000 0.00003 0.00000 0.00003 2.12719 A80 2.07798 -0.00000 -0.00003 -0.00000 -0.00003 2.07795 A81 2.07980 -0.00000 -0.00001 0.00000 -0.00001 2.07980 A82 2.05327 0.00000 -0.00000 -0.00000 -0.00000 2.05327 A83 2.15008 -0.00000 0.00001 0.00000 0.00001 2.15009 A84 3.13953 -0.00000 -0.00002 0.00000 -0.00002 3.13950 A85 3.14454 -0.00000 0.00000 -0.00001 -0.00001 3.14453 D1 -0.00087 0.00000 -0.00001 -0.00000 -0.00001 -0.00088 D2 3.12330 0.00000 0.00003 -0.00000 0.00003 3.12333 D3 0.00787 -0.00000 -0.00001 -0.00000 -0.00001 0.00786 D4 -3.11157 -0.00000 -0.00001 0.00000 -0.00001 -3.11158 D5 1.15883 -0.00001 -0.00056 -0.00000 -0.00056 1.15826 D6 -0.96045 -0.00001 -0.00057 -0.00000 -0.00057 -0.96102 D7 -3.05728 -0.00001 -0.00060 -0.00000 -0.00060 -3.05788 D8 0.00909 -0.00001 -0.00012 0.00000 -0.00012 0.00897 D9 3.07335 -0.00000 -0.00001 0.00001 -0.00000 3.07335 D10 -0.01119 0.00000 0.00008 0.00000 0.00008 -0.01112 D11 3.13127 0.00001 0.00027 0.00000 0.00028 3.13155 D12 -3.06595 -0.00000 -0.00005 -0.00001 -0.00006 -3.06601 D13 0.07651 0.00000 0.00015 -0.00001 0.00014 0.07666 D14 -1.59078 -0.00000 0.00029 -0.00001 0.00028 -1.59050 D15 2.55285 -0.00000 0.00038 -0.00001 0.00037 2.55322 D16 0.50233 -0.00000 0.00034 -0.00001 0.00033 0.50267 D17 1.45583 0.00000 0.00043 -0.00000 0.00043 1.45626 D18 -0.68372 0.00000 0.00051 0.00000 0.00051 -0.68321 D19 -2.73424 0.00000 0.00048 0.00000 0.00048 -2.73376 D20 -0.00442 0.00001 0.00013 -0.00000 0.00013 -0.00429 D21 3.13073 0.00000 0.00001 -0.00000 0.00001 3.13073 D22 -0.00199 -0.00001 -0.00009 0.00000 -0.00009 -0.00208 D23 -3.13703 0.00000 0.00004 0.00000 0.00004 -3.13699 D24 0.00781 0.00000 0.00000 -0.00000 0.00000 0.00781 D25 -3.13470 -0.00000 -0.00020 -0.00000 -0.00021 -3.13491 D26 -0.00639 0.00000 0.00003 0.00000 0.00003 -0.00636 D27 -3.13028 -0.00000 -0.00002 0.00000 -0.00001 -3.13029 D28 0.01281 -0.00000 -0.00004 -0.00000 -0.00004 0.01278 D29 -3.13991 0.00000 0.00002 0.00000 0.00002 -3.13988 D30 0.88833 -0.00000 -0.00002 -0.00001 -0.00003 0.88829 D31 3.01115 0.00001 0.00004 -0.00001 0.00003 3.01118 D32 -1.15370 0.00000 0.00004 -0.00001 0.00002 -1.15368 D33 3.02004 -0.00001 -0.00018 -0.00002 -0.00020 3.01985 D34 -1.14032 0.00000 -0.00012 -0.00002 -0.00014 -1.14046 D35 0.97802 -0.00000 -0.00012 -0.00002 -0.00014 0.97788 D36 -1.16681 -0.00001 -0.00010 -0.00002 -0.00012 -1.16693 D37 0.95601 0.00000 -0.00004 -0.00002 -0.00006 0.95596 D38 3.07435 0.00000 -0.00005 -0.00002 -0.00006 3.07429 D39 -1.01730 0.00000 -0.00013 0.00000 -0.00013 -1.01743 D40 1.10617 0.00000 -0.00009 0.00000 -0.00008 1.10609 D41 -3.10966 0.00000 -0.00010 0.00000 -0.00010 -3.10976 D42 -3.13573 -0.00000 -0.00020 0.00000 -0.00020 -3.13593 D43 -1.01225 -0.00000 -0.00015 0.00000 -0.00015 -1.01240 D44 1.05509 -0.00000 -0.00017 0.00000 -0.00016 1.05493 D45 1.04197 -0.00000 -0.00016 0.00000 -0.00016 1.04181 D46 -3.11774 -0.00000 -0.00011 0.00000 -0.00011 -3.11786 D47 -1.05040 -0.00000 -0.00013 0.00000 -0.00013 -1.05052 D48 -0.03128 0.00000 -0.00017 -0.00001 -0.00018 -0.03146 D49 -3.13946 0.00000 -0.00008 -0.00001 -0.00009 -3.13955 D50 2.04335 0.00000 -0.00015 -0.00001 -0.00016 2.04319 D51 -1.06483 0.00000 -0.00007 -0.00001 -0.00007 -1.06490 D52 -2.12657 -0.00001 -0.00020 -0.00001 -0.00021 -2.12678 D53 1.04844 -0.00000 -0.00012 -0.00001 -0.00013 1.04832 D54 0.99127 0.00000 -0.00038 0.00001 -0.00037 0.99091 D55 3.08946 0.00000 -0.00037 0.00001 -0.00036 3.08910 D56 -1.09621 0.00000 -0.00036 0.00001 -0.00035 -1.09656 D57 -1.14255 -0.00001 -0.00043 0.00001 -0.00043 -1.14297 D58 0.95564 -0.00001 -0.00043 0.00001 -0.00042 0.95522 D59 3.05316 -0.00000 -0.00042 0.00001 -0.00041 3.05275 D60 3.06996 -0.00000 -0.00043 0.00001 -0.00042 3.06954 D61 -1.11504 -0.00000 -0.00042 0.00001 -0.00041 -1.11545 D62 0.98248 -0.00000 -0.00041 0.00001 -0.00040 0.98208 D63 2.39199 0.00000 0.00025 -0.00001 0.00024 2.39223 D64 -0.76882 0.00000 0.00029 -0.00001 0.00028 -0.76853 D65 -1.75128 -0.00000 0.00024 -0.00001 0.00024 -1.75105 D66 1.37109 -0.00000 0.00029 -0.00001 0.00028 1.37137 D67 0.32908 -0.00000 0.00026 -0.00001 0.00025 0.32932 D68 -2.83173 -0.00000 0.00030 -0.00001 0.00029 -2.83144 D69 -0.01319 0.00000 0.00003 0.00000 0.00003 -0.01316 D70 3.14049 -0.00000 -0.00004 -0.00000 -0.00004 3.14045 D71 3.10425 0.00000 0.00003 -0.00000 0.00003 3.10428 D72 -0.02525 -0.00000 -0.00003 -0.00000 -0.00004 -0.02529 D73 2.85396 -0.00000 -0.00023 -0.00003 -0.00026 2.85370 D74 -0.28858 -0.00000 -0.00024 -0.00003 -0.00027 -0.28886 D75 -0.30030 0.00000 -0.00016 -0.00003 -0.00019 -0.30049 D76 2.84034 -0.00000 -0.00018 -0.00003 -0.00020 2.84014 D77 3.12806 0.00000 0.00005 0.00001 0.00005 3.12811 D78 -0.03425 -0.00000 -0.00008 0.00000 -0.00007 -0.03432 D79 -0.01259 0.00000 0.00006 0.00000 0.00006 -0.01253 D80 3.10829 -0.00000 -0.00006 -0.00000 -0.00006 3.10822 D81 -3.13132 0.00000 0.00003 -0.00000 0.00003 -3.13129 D82 0.00526 -0.00000 -0.00011 -0.00000 -0.00011 0.00514 D83 0.00934 0.00000 0.00002 0.00000 0.00002 0.00936 D84 -3.13726 -0.00000 -0.00012 -0.00000 -0.00013 -3.13739 D85 0.00675 -0.00000 -0.00009 -0.00000 -0.00009 0.00666 D86 3.13851 -0.00000 -0.00005 -0.00000 -0.00005 3.13845 D87 -3.11433 0.00000 0.00003 0.00000 0.00003 -3.11430 D88 0.01742 0.00000 0.00007 0.00000 0.00007 0.01749 D89 3.14106 0.00000 0.00006 -0.00000 0.00006 3.14112 D90 0.00247 0.00000 0.00004 0.00000 0.00004 0.00250 D91 0.00923 0.00000 0.00002 -0.00000 0.00002 0.00926 D92 -3.12936 -0.00000 0.00000 0.00000 0.00000 -3.12936 D93 3.13893 0.00000 0.00002 0.00000 0.00002 3.13895 D94 -0.00104 -0.00000 -0.00002 0.00000 -0.00002 -0.00106 D95 -0.00567 0.00000 0.00004 0.00000 0.00004 -0.00562 D96 3.13755 0.00000 -0.00000 0.00000 0.00000 3.13755 D97 -0.00031 -0.00000 -0.00007 -0.00000 -0.00007 -0.00038 D98 -3.13685 0.00000 0.00007 -0.00000 0.00007 -3.13678 D99 3.13965 -0.00000 -0.00003 -0.00000 -0.00003 3.13962 D100 0.00311 0.00000 0.00012 -0.00000 0.00012 0.00323 D101 -3.11119 0.00000 0.00015 0.00000 0.00015 -3.11103 D102 0.01925 -0.00000 -0.00001 0.00000 -0.00001 0.01924 D103 -0.00140 0.00000 0.00007 0.00000 0.00007 -0.00132 D104 3.12905 -0.00000 -0.00009 -0.00000 -0.00009 3.12895 D105 -0.02433 0.00000 0.00009 0.00001 0.00009 -0.02424 D106 3.10855 -0.00000 -0.00008 0.00000 -0.00008 3.10848 D107 -3.13359 0.00000 0.00017 0.00001 0.00017 -3.13342 D108 -0.00071 -0.00000 0.00001 0.00000 0.00001 -0.00070 D109 -3.14075 -0.00000 -0.00004 -0.00000 -0.00004 -3.14079 D110 0.00252 -0.00000 -0.00006 -0.00000 -0.00006 0.00246 D111 0.01207 0.00000 0.00013 -0.00000 0.00013 0.01220 D112 -3.12784 0.00000 0.00010 -0.00000 0.00010 -3.12774 D113 -3.14137 -0.00000 -0.00005 0.00000 -0.00005 -3.14142 D114 -0.00182 0.00000 0.00004 0.00000 0.00005 -0.00177 D115 -0.00146 -0.00000 -0.00003 0.00000 -0.00002 -0.00148 D116 3.13809 0.00000 0.00007 0.00000 0.00007 3.13816 D117 -0.00065 0.00000 0.00010 0.00000 0.00010 -0.00055 D118 3.14117 0.00000 0.00005 0.00000 0.00005 3.14123 D119 -3.14016 0.00000 0.00001 -0.00000 0.00000 -3.14016 D120 0.00166 -0.00000 -0.00004 -0.00000 -0.00004 0.00162 D121 3.13476 -0.00001 -0.00025 -0.00001 -0.00026 3.13450 D122 0.00175 -0.00000 -0.00009 -0.00000 -0.00010 0.00165 D123 -0.00706 -0.00001 -0.00021 -0.00001 -0.00021 -0.00727 D124 -3.14007 -0.00000 -0.00005 -0.00000 -0.00005 -3.14012 Item Value Threshold Converged? Maximum Force 0.000041 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001299 0.000006 NO RMS Displacement 0.000261 0.000004 NO Predicted change in Energy=-3.029491D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003760 7.876433 6.631055 2 9 0 -2.036997 10.798989 2.859986 3 9 0 2.342027 9.516954 -0.057555 4 8 0 1.068420 8.393978 4.422423 5 7 0 1.132593 11.116099 5.112523 6 7 0 2.111737 10.809708 5.992414 7 7 0 2.806471 12.409928 4.556651 8 7 0 -0.505597 7.375512 6.475066 9 7 0 3.789900 4.382722 12.017875 10 6 0 3.088188 11.611618 5.619854 11 6 0 1.571759 12.064825 4.262931 12 6 0 -0.112475 10.386948 5.120445 13 6 0 -0.073886 9.166359 4.164595 14 6 0 -1.363320 8.305005 4.347136 15 6 0 -1.347279 7.085107 3.417974 16 6 0 -1.492542 7.846448 5.774491 17 6 0 -2.215704 7.206394 8.006597 18 6 0 -0.890211 7.013095 7.750665 19 6 0 3.003249 4.831915 11.298747 20 6 0 0.112388 6.461250 8.677425 21 6 0 -0.129365 6.399453 10.053035 22 6 0 0.812270 5.864706 10.914080 23 6 0 2.024243 5.386568 10.408641 24 6 0 2.280183 5.453624 9.037277 25 6 0 1.330347 5.987036 8.182942 26 6 0 0.038764 9.658084 2.727437 27 6 0 1.154981 9.346299 1.957271 28 6 0 1.257102 9.832060 0.665126 29 6 0 0.283166 10.631335 0.093046 30 6 0 -0.835649 10.950748 0.852010 31 6 0 -0.934576 10.461750 2.140534 32 1 0 4.037434 11.627474 6.135717 33 1 0 0.962424 12.462194 3.463854 34 1 0 0.964549 8.014173 5.312967 35 1 0 -2.224912 8.931485 4.106378 36 1 0 -2.763583 6.975305 8.907125 37 1 0 -1.054972 6.790344 10.460666 38 1 0 0.620321 5.822168 11.979967 39 1 0 3.222321 5.085708 8.647650 40 1 0 1.524180 6.036234 7.118635 41 1 0 1.941947 8.734577 2.376169 42 1 0 0.407196 10.991265 -0.920817 43 1 0 -1.632898 11.572161 0.462413 44 1 0 -0.927970 11.056608 4.845648 45 1 0 -0.261600 10.050330 6.145824 46 1 0 -0.449675 6.493826 3.603958 47 1 0 -2.225904 6.459175 3.588487 48 1 0 -1.344641 7.399029 2.372624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867949 0.000000 3 F 8.718157 5.415858 0.000000 4 O 4.661390 4.227163 4.790966 0.000000 5 N 5.469076 3.901382 5.545241 2.808968 0.000000 6 N 5.931296 5.198482 6.190830 3.064170 1.351594 7 N 7.656012 5.378938 5.465885 4.377978 2.187431 8 N 2.552661 5.209049 7.441094 2.779954 4.304902 9 N 9.347602 12.609051 13.201239 9.010412 10.004177 10 C 7.217061 5.877479 6.097323 3.983280 2.080211 11 C 6.639729 4.073538 5.074600 3.708626 1.347127 12 C 4.116328 2.997205 5.795961 2.419438 1.442886 13 C 4.041225 2.867280 4.877100 1.402822 2.481057 14 C 2.844469 2.980841 5.882153 2.434532 3.836359 15 C 3.700543 3.818374 5.621759 2.925348 5.026943 16 C 1.737350 4.184288 7.176857 2.947270 4.245015 17 C 1.721075 6.279035 9.546840 5.004211 5.905298 18 C 2.542827 6.290219 8.813908 4.101252 5.280736 19 C 8.193937 11.498815 12.302537 7.982211 9.014416 20 C 3.987575 7.568252 9.518850 4.770165 5.951216 21 C 4.706757 8.644937 10.865111 6.092340 6.946075 22 C 6.078933 9.865794 11.664298 6.971689 7.831846 23 C 6.763904 10.137562 11.256213 6.767046 7.853116 24 C 6.291261 9.239583 9.961448 5.604545 6.984574 25 C 4.976209 7.926396 9.021619 4.472525 5.981126 26 C 5.260178 2.372344 3.616784 2.351836 3.001817 27 C 6.426499 3.621316 2.344723 2.644122 3.617777 28 C 7.587604 4.074733 1.341128 4.027525 4.630723 29 C 7.819139 3.614861 2.345941 4.936182 5.113870 30 C 6.895613 2.344832 3.602874 4.786480 4.696092 31 C 5.579441 1.358924 4.057138 3.673512 3.678869 32 H 7.993377 6.950936 6.759092 4.712316 3.121944 33 H 6.840394 3.482447 4.793545 4.180966 2.135190 34 H 4.183756 4.773007 5.744415 0.973709 3.112935 35 H 2.844949 2.253082 6.207902 3.351840 4.130097 36 H 2.459718 7.191410 10.625099 6.067078 6.835596 37 H 4.432074 8.648927 11.384507 6.598547 7.218050 38 H 6.779736 10.723998 12.708960 7.995716 8.686192 39 H 7.114695 9.684991 9.807724 5.782428 7.295869 40 H 4.911854 7.314500 8.017605 3.610573 5.475661 41 H 6.580311 4.508644 2.587507 2.250825 3.716765 42 H 8.852547 4.506165 2.581160 5.977737 6.078073 43 H 7.320506 2.551362 4.504916 5.751490 5.429498 44 H 4.196438 2.288921 6.091373 3.354742 2.078625 45 H 3.532806 3.809102 6.748724 2.735428 2.036504 46 H 4.195029 4.648388 5.508138 2.566139 5.113193 47 H 3.445418 4.404587 6.596184 3.910432 5.940466 48 H 4.595087 3.503800 4.897234 3.318804 5.240262 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344777 6.324195 0.000000 9 N 8.968198 11.003319 7.624357 0.000000 10 C 1.317314 1.359067 5.620611 9.679050 0.000000 11 C 2.204088 1.315250 5.585570 11.138851 2.084753 12 C 2.426144 3.595909 3.325400 9.942525 3.463159 13 C 3.289143 4.355560 2.954959 9.974269 4.253914 14 C 4.588736 5.855036 2.475426 10.038936 5.689414 15 C 5.697823 6.848645 3.184114 10.375539 6.709020 16 C 4.671105 6.386704 1.298710 8.881523 5.931568 17 C 5.980597 8.012561 2.301880 7.754402 7.296150 18 C 5.149506 7.279628 1.380734 6.857943 6.443169 19 C 8.042759 10.144992 6.484580 1.156607 8.844287 20 C 5.487784 7.721763 2.463365 5.385441 6.688080 21 C 6.400120 8.657666 3.727748 4.825810 7.561244 22 C 7.096792 9.339897 4.870744 3.504415 8.138528 23 C 6.994367 9.175252 5.082223 2.591310 7.925636 24 C 6.163376 8.291149 4.244896 3.508567 7.088902 25 C 5.354171 7.522132 2.866251 4.830108 6.426145 26 C 4.035285 4.310321 4.421673 11.323105 4.634799 27 C 4.397650 4.343963 5.201153 11.523700 4.720538 28 C 5.483264 4.918324 6.549591 12.845048 5.573961 29 C 6.178837 5.427174 7.207823 13.912006 6.274927 30 C 5.927117 5.396166 6.671582 13.755407 6.210119 31 C 4.923218 4.860910 5.338264 12.523463 5.441553 32 H 2.097042 2.149641 6.231650 9.335282 1.080478 33 H 3.231910 2.144165 6.090716 12.101396 3.144947 34 H 3.097209 4.825697 1.979821 8.131780 4.188751 35 H 5.088357 6.133280 3.314782 10.929821 6.140257 36 H 6.853243 8.915563 3.342691 7.703661 8.157498 37 H 6.793277 9.019305 4.065617 5.629772 7.990239 38 H 7.934146 10.162847 5.829622 3.481333 8.947577 39 H 6.406860 8.399607 4.884740 3.489235 7.195348 40 H 4.939601 6.987990 2.515520 5.645365 5.981419 41 H 4.172796 4.360059 4.963717 10.738533 4.484723 42 H 7.122583 6.145875 8.282871 14.917282 7.095981 43 H 6.721944 6.096936 7.418535 14.650033 6.992096 44 H 3.258197 3.982593 4.047699 10.873817 4.127585 45 H 2.496581 4.184045 2.706028 9.111390 3.733008 46 H 5.558092 6.819851 3.003958 9.655297 6.540039 47 H 6.597055 7.853254 3.483026 10.562014 7.675526 48 H 6.056579 6.863731 4.187431 11.335452 6.923899 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334504 1.550799 0.000000 14 C 4.770537 2.548942 1.561376 0.000000 15 C 5.833723 3.914754 2.551584 1.533542 0.000000 16 C 5.428577 2.964203 2.519229 1.504764 2.480708 17 C 7.208623 4.782192 4.815582 3.914736 4.671652 18 C 6.614042 4.348082 4.261788 3.671086 4.357328 19 C 10.191508 8.873418 8.896757 8.913707 9.279578 20 C 7.281316 5.302243 5.264784 4.932398 5.493783 21 C 8.277412 6.342779 6.506349 6.140933 6.780669 22 C 9.124477 7.407566 7.565827 7.335735 7.895862 23 C 9.087001 7.585142 7.594542 7.532244 7.944912 24 C 8.185610 6.738254 6.562703 6.588088 6.884532 25 C 7.236316 5.551563 5.312916 5.228980 5.574977 26 C 3.240403 2.506113 1.523124 2.533789 3.003027 27 C 3.588894 3.563014 2.532740 3.624581 3.675316 28 C 4.245992 4.693987 3.802758 4.770294 4.680462 29 C 4.593833 5.048861 4.341791 5.120548 5.127302 30 C 4.321014 4.365820 3.838951 4.415235 4.667881 31 C 3.654604 3.092137 2.552577 3.115199 3.633716 32 H 3.127004 4.448756 5.181251 6.588321 7.550786 33 H 1.080609 2.864673 3.525267 4.844739 5.852342 34 H 4.228364 2.612874 1.929932 2.537004 3.130289 35 H 4.925143 2.758458 2.164594 1.092145 2.157139 36 H 8.140451 5.745139 5.875950 4.952004 5.669987 37 H 8.551712 6.507059 6.800624 6.305912 7.054916 38 H 9.971391 8.272076 8.529102 8.267975 8.875482 39 H 8.405842 7.187849 6.900324 7.063030 7.226918 40 H 6.670923 5.059656 4.591062 4.600673 4.800032 41 H 3.845447 3.805527 2.729191 3.872213 3.824280 42 H 5.420331 6.093612 5.424310 6.172686 6.096012 43 H 4.995646 5.041198 4.682366 5.083114 5.380573 44 H 2.757663 1.090408 2.183194 2.830081 4.241095 45 H 3.311295 1.089473 2.177593 2.737741 4.172818 46 H 5.962924 4.191638 2.756440 2.160423 1.090824 47 H 6.804442 4.716024 3.505985 2.174095 1.092176 48 H 5.817929 4.242218 2.819474 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611647 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228846 0.000000 21 C 4.717837 3.031810 2.501270 3.717828 1.398058 22 C 5.971167 4.407063 3.771529 2.452553 2.418331 23 C 6.316180 5.201800 4.266669 1.434707 2.794143 24 C 5.532163 4.934319 3.760148 2.454301 2.417465 25 C 4.150512 3.753986 2.484057 3.720369 1.397432 26 C 3.861536 6.242030 5.752546 10.273628 6.754815 27 C 4.881608 7.248107 6.571915 10.538450 7.387218 28 C 6.132601 8.535320 7.922271 11.879578 8.767535 29 C 6.571723 8.977686 8.550298 12.907357 9.545174 30 C 5.856535 8.192243 7.943521 12.700849 9.071465 31 C 4.511848 6.830031 6.585496 11.448772 7.735055 32 H 6.708746 7.883392 6.941342 8.596862 6.968223 33 H 5.715856 7.639401 7.176468 11.125272 7.994699 34 H 2.505680 4.245252 3.222525 7.079027 3.802280 35 H 2.120441 4.264707 4.329258 9.791338 5.697324 36 H 3.491108 1.079132 2.201897 6.600782 2.930568 37 H 4.823594 2.746425 2.724127 4.583338 2.156613 38 H 6.860746 5.074129 4.646182 2.668897 3.401941 39 H 6.173059 5.871998 4.629505 2.672213 3.400688 40 H 3.766193 4.018020 2.680113 4.594711 2.145605 41 H 4.912543 7.164016 6.314256 9.796404 6.944144 42 H 7.637148 10.045077 9.628277 13.928203 10.617637 43 H 6.489900 8.735805 8.628747 13.577588 9.831269 44 H 3.389191 5.145289 4.979010 9.789983 6.073070 45 H 2.551510 3.920328 3.492200 8.027684 4.407989 46 H 2.761950 4.796857 4.202249 8.596186 5.104610 47 H 2.690903 4.480863 4.406204 9.457279 5.600438 48 H 3.434349 5.704166 5.410986 10.255237 6.538568 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396653 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019435 9.055890 9.010486 7.906676 6.701292 27 C 8.710617 9.615788 9.373406 8.157541 7.076325 28 C 10.091477 10.999038 10.737177 9.503173 8.444355 29 C 10.829607 11.836193 11.702582 10.525969 9.386827 30 C 10.289411 11.394240 11.422270 10.340472 9.114413 31 C 8.930750 10.057803 10.142666 9.109394 7.852620 32 H 7.748535 8.151315 7.826859 7.044388 6.582856 33 H 9.020318 9.952651 9.971059 9.050944 8.020775 34 H 5.125643 6.001322 5.830365 4.707206 3.532683 35 H 6.794500 8.060670 8.386910 7.530282 6.158573 36 H 2.929815 4.248296 5.263260 5.269917 4.273334 37 H 1.084300 2.132834 3.384503 3.864728 3.394566 38 H 2.146707 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398807 2.151046 1.083879 2.146604 40 H 3.387749 3.865442 3.390614 2.142933 1.082932 41 H 8.287184 9.077899 8.702674 7.432995 6.453034 42 H 11.907900 12.903895 12.743002 11.547172 10.429427 43 H 10.999888 12.156941 12.270439 11.237303 9.979028 44 H 7.031624 8.173747 8.474184 7.697754 6.475962 45 H 5.349083 6.434976 6.719179 5.995904 4.816067 46 H 6.457717 7.444876 7.324616 6.168882 4.938867 47 H 6.796280 7.952874 8.107326 7.141797 5.829138 48 H 7.839946 8.942196 8.942982 7.832084 6.550502 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611081 5.565224 6.393835 7.183362 7.219588 33 H 3.042777 3.466364 3.851924 3.895611 3.512729 34 H 3.200701 3.615456 4.999272 5.878894 5.635984 35 H 2.748391 4.026712 4.977717 5.028596 4.074112 36 H 7.296506 8.323295 9.605077 10.016847 9.187271 37 H 8.320037 9.150111 10.514291 11.136937 10.472981 38 H 10.033034 10.637659 12.021246 12.827340 12.339108 39 H 8.129611 8.196810 9.492661 10.610082 10.565879 40 H 5.882761 6.142680 7.491822 8.486105 8.306132 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166306 1.083303 44 H 2.716111 3.950515 4.873481 4.922899 3.996107 45 H 3.453903 4.477314 5.691410 6.104953 5.400440 46 H 3.319547 3.663755 4.763782 5.475631 5.252270 47 H 4.012873 4.735687 5.661601 5.993368 5.440160 48 H 2.672645 3.195698 3.950222 4.277153 3.896928 31 32 33 34 35 31 C 0.000000 32 H 6.483925 0.000000 33 H 3.058032 4.158281 0.000000 34 H 4.434145 4.814093 4.817066 0.000000 35 H 2.805570 7.113617 4.799777 3.531286 0.000000 36 H 7.828622 8.693516 8.580110 5.281685 5.211907 37 H 9.094961 8.248370 9.230122 5.663483 6.806630 38 H 10.988988 8.918156 10.804220 7.026540 8.930655 39 H 9.408728 7.054709 9.294698 4.979312 8.067558 40 H 7.100153 6.208425 7.413904 2.736031 5.613542 41 H 3.363486 5.185955 4.004705 3.177903 4.516094 42 H 3.384171 7.961035 4.658031 6.930641 6.036836 43 H 2.129966 8.021353 4.066510 6.552395 4.538957 44 H 2.769754 5.161919 2.731047 3.613368 2.597061 45 H 4.082219 4.579212 3.808974 2.518538 3.043969 46 H 4.256895 7.273121 6.134743 2.689274 3.057134 47 H 4.448000 8.510529 6.798324 3.945991 2.525971 48 H 3.098755 7.810720 5.670007 3.788980 2.475722 36 37 38 39 40 36 H 0.000000 37 H 2.316689 0.000000 38 H 4.714115 2.460131 0.000000 39 H 6.282432 4.948540 4.291517 0.000000 40 H 4.739775 4.288342 4.949276 2.474887 0.000000 41 H 8.239566 8.838589 10.122340 7.367840 5.472346 42 H 11.080173 12.219814 13.899469 11.591208 9.509616 43 H 9.681048 11.097965 13.068797 11.517174 9.215146 44 H 6.043352 7.053053 8.983043 8.205594 6.031887 45 H 4.831199 5.465786 7.258951 6.560816 4.499816 46 H 5.805995 6.889757 8.470746 6.395715 4.056901 47 H 5.370605 6.979083 8.883901 7.560733 5.167587 48 H 6.700197 8.116084 9.932200 8.098428 5.710688 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441462 5.919380 4.469392 0.000000 45 H 4.560387 7.160312 6.041323 1.774007 0.000000 46 H 3.499755 6.436985 6.087594 4.752845 4.375520 47 H 4.900831 6.914253 6.022177 4.939785 4.826475 48 H 3.547585 5.178789 4.598590 4.434788 4.737026 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338053 0.0735404 0.0655826 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1358190187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0947124292 Hartrees. 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-44707.chk" B after Tr= 0.000581 -0.000092 0.000009 Rot= 1.000000 0.000001 0.000008 -0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 6 cycles NFock= 6 Conv=0.64D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000040 -0.000000327 -0.000000261 2 9 0.000000043 -0.000000150 -0.000000141 3 9 0.000000322 0.000000338 0.000000199 4 8 0.000000089 0.000000085 0.000000039 5 7 -0.000000178 0.000000032 0.000000139 6 7 -0.000000261 0.000000262 0.000000332 7 7 -0.000000211 0.000000144 0.000000250 8 7 0.000000095 -0.000000219 -0.000000229 9 7 -0.000000090 0.000000070 0.000000198 10 6 -0.000000270 0.000000208 0.000000246 11 6 -0.000000218 0.000000249 0.000000238 12 6 -0.000000186 -0.000000074 -0.000000036 13 6 0.000000045 0.000000076 -0.000000022 14 6 0.000000083 -0.000000058 -0.000000176 15 6 0.000000270 -0.000000101 -0.000000209 16 6 -0.000000075 -0.000000145 -0.000000148 17 6 -0.000000145 -0.000000217 -0.000000262 18 6 -0.000000138 -0.000000138 -0.000000099 19 6 -0.000000133 0.000000025 0.000000149 20 6 -0.000000106 -0.000000094 -0.000000048 21 6 -0.000000105 -0.000000189 0.000000047 22 6 -0.000000215 -0.000000120 -0.000000064 23 6 -0.000000277 0.000000105 0.000000009 24 6 0.000000000 0.000000052 0.000000090 25 6 0.000000059 -0.000000051 -0.000000048 26 6 0.000000072 -0.000000007 0.000000032 27 6 0.000000192 0.000000170 0.000000129 28 6 0.000000309 0.000000235 0.000000099 29 6 0.000000226 0.000000136 0.000000038 30 6 0.000000154 0.000000042 -0.000000074 31 6 0.000000080 0.000000005 0.000000045 32 1 -0.000000339 0.000000324 0.000000389 33 1 -0.000000171 0.000000073 0.000000135 34 1 0.000000066 0.000000042 0.000000083 35 1 0.000000111 -0.000000194 -0.000000185 36 1 -0.000000136 -0.000000382 -0.000000244 37 1 -0.000000273 -0.000000247 -0.000000182 38 1 -0.000000276 -0.000000175 -0.000000090 39 1 0.000000083 0.000000161 0.000000116 40 1 0.000000091 0.000000079 -0.000000038 41 1 0.000000239 0.000000234 0.000000137 42 1 0.000000306 0.000000194 0.000000071 43 1 0.000000132 -0.000000024 -0.000000067 44 1 -0.000000161 -0.000000082 -0.000000049 45 1 -0.000000171 -0.000000097 -0.000000012 46 1 0.000000354 -0.000000018 -0.000000138 47 1 0.000000337 -0.000000172 -0.000000250 48 1 0.000000340 -0.000000059 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000389 RMS 0.000000176 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 0.000000040 Search for a local minimum. Step number 222 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 DE= -3.02D-08 DEPred=-3.03D-08 R= 9.95D-01 Trust test= 9.95D-01 RLast= 2.27D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 -1 Eigenvalues --- 0.00073 0.00137 0.00229 0.00316 0.00427 Eigenvalues --- 0.00504 0.00788 0.00915 0.00983 0.01337 Eigenvalues --- 0.01629 0.01658 0.01781 0.01798 0.01901 Eigenvalues --- 0.01933 0.01962 0.02007 0.02102 0.02113 Eigenvalues --- 0.02163 0.02194 0.02224 0.02251 0.02277 Eigenvalues --- 0.02442 0.02576 0.02638 0.02684 0.02792 Eigenvalues --- 0.03207 0.03388 0.03577 0.04254 0.04459 Eigenvalues --- 0.04566 0.04633 0.04794 0.05138 0.05426 Eigenvalues --- 0.05499 0.05994 0.06299 0.06434 0.06875 Eigenvalues --- 0.07561 0.07594 0.08596 0.09197 0.11334 Eigenvalues --- 0.11753 0.12651 0.13300 0.14084 0.14389 Eigenvalues --- 0.14453 0.14984 0.15127 0.15304 0.15493 Eigenvalues --- 0.15569 0.15795 0.15838 0.16053 0.16677 Eigenvalues --- 0.16859 0.17942 0.18582 0.19340 0.19650 Eigenvalues --- 0.20004 0.21202 0.21462 0.21793 0.22216 Eigenvalues --- 0.22231 0.22526 0.22669 0.22997 0.23162 Eigenvalues --- 0.23822 0.24332 0.24836 0.25281 0.26497 Eigenvalues --- 0.27618 0.28202 0.29105 0.29479 0.30295 Eigenvalues --- 0.30997 0.31345 0.32321 0.33451 0.33517 Eigenvalues --- 0.34172 0.34367 0.34575 0.34932 0.35160 Eigenvalues --- 0.35371 0.35555 0.35579 0.35663 0.35774 Eigenvalues --- 0.36018 0.36083 0.36357 0.36732 0.37100 Eigenvalues --- 0.37610 0.38679 0.38732 0.39593 0.40219 Eigenvalues --- 0.41073 0.42067 0.42140 0.42912 0.43337 Eigenvalues --- 0.44666 0.45072 0.45745 0.46577 0.47353 Eigenvalues --- 0.48285 0.48593 0.49267 0.50406 0.51219 Eigenvalues --- 0.52110 0.52474 0.54316 0.55134 0.57538 Eigenvalues --- 0.61620 0.62635 1.22779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-3.04101496D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.96863 0.03137 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 -0.00000 0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 -0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 -0.00000 -0.00000 0.00000 0.00000 2.56799 R4 2.53436 -0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 0.00000 0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 0.00000 -0.00000 0.00000 0.00000 1.84004 R7 2.55414 0.00000 -0.00000 0.00000 0.00000 2.55414 R8 2.54570 0.00000 0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 0.00000 -0.00000 0.00000 -0.00000 2.72666 R10 2.48936 0.00000 -0.00000 0.00000 0.00000 2.48936 R11 2.56827 -0.00000 -0.00000 0.00000 0.00000 2.56827 R12 2.48546 -0.00000 0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 0.00000 0.00000 -0.00000 0.00000 2.45421 R14 2.60921 0.00000 -0.00000 0.00000 0.00000 2.60921 R15 2.18567 0.00000 -0.00000 0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 0.00000 -0.00000 2.04181 R17 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04205 R18 2.93059 -0.00000 0.00000 -0.00000 -0.00000 2.93058 R19 2.06057 0.00000 0.00000 -0.00000 0.00000 2.06057 R20 2.05881 -0.00000 0.00000 -0.00000 0.00000 2.05881 R21 2.95057 -0.00000 -0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 -0.00000 0.00000 -0.00000 -0.00000 2.87829 R23 2.89797 0.00000 -0.00000 0.00000 0.00000 2.89797 R24 2.84359 0.00000 0.00000 -0.00000 -0.00000 2.84359 R25 2.06386 -0.00000 0.00000 -0.00000 -0.00000 2.06385 R26 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 0.00000 0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 0.00000 0.00000 -0.00000 0.00000 2.57710 R30 2.03926 0.00000 0.00000 -0.00000 0.00000 2.03926 R31 2.78286 0.00000 0.00000 -0.00000 -0.00000 2.78286 R32 2.71120 0.00000 -0.00000 0.00000 0.00000 2.71120 R33 2.64195 0.00000 -0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 0.00000 0.00000 -0.00000 0.00000 2.64076 R35 2.61441 -0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64086 -0.00000 -0.00000 0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 -0.00000 0.00000 0.00000 2.04821 R39 2.63929 0.00000 -0.00000 0.00000 0.00000 2.63929 R40 2.61617 0.00000 0.00000 -0.00000 0.00000 2.61617 R41 2.04824 0.00000 -0.00000 0.00000 0.00000 2.04824 R42 2.04644 0.00000 0.00000 0.00000 0.00000 2.04645 R43 2.62958 -0.00000 -0.00000 0.00000 0.00000 2.62958 R44 2.63054 -0.00000 0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 0.00000 -0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R47 2.61484 0.00000 0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 0.00000 -0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 0.00000 -0.00000 0.00000 0.00000 2.61111 R51 2.04715 0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.87129 0.00000 -0.00000 0.00001 0.00001 1.87130 A3 1.91139 -0.00000 -0.00000 0.00000 0.00000 1.91139 A4 2.10248 0.00000 -0.00000 -0.00000 -0.00000 2.10248 A5 2.26616 -0.00000 0.00000 0.00000 0.00000 2.26616 A6 1.78736 -0.00000 0.00000 -0.00000 -0.00000 1.78736 A7 1.78766 -0.00000 0.00000 0.00000 0.00000 1.78767 A8 1.96260 -0.00000 -0.00000 0.00000 -0.00000 1.96260 A9 2.00995 0.00000 -0.00000 0.00000 -0.00000 2.00995 A10 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 -0.00000 0.00000 0.00000 0.00000 2.14957 A12 1.92835 0.00000 -0.00000 0.00000 0.00000 1.92835 A13 2.14303 -0.00000 0.00000 -0.00000 -0.00000 2.14303 A14 2.21180 0.00000 -0.00000 0.00000 0.00000 2.21180 A15 1.95291 -0.00000 0.00000 -0.00000 0.00000 1.95291 A16 1.91093 0.00000 0.00000 -0.00001 -0.00000 1.91093 A17 1.85398 0.00000 -0.00000 0.00000 -0.00000 1.85398 A18 1.92479 -0.00000 -0.00000 0.00000 0.00000 1.92479 A19 1.91806 0.00000 -0.00000 -0.00000 -0.00000 1.91805 A20 1.90135 0.00000 -0.00000 0.00000 0.00000 1.90135 A21 1.91807 0.00000 -0.00000 0.00000 0.00000 1.91807 A22 1.92542 -0.00000 -0.00000 0.00000 0.00000 1.92542 A23 1.86601 0.00000 0.00000 -0.00000 0.00000 1.86601 A24 1.91940 0.00000 0.00000 -0.00000 -0.00000 1.91940 A25 1.90637 -0.00000 0.00000 -0.00000 -0.00000 1.90637 A26 1.92782 0.00000 -0.00000 0.00000 0.00000 1.92782 A27 1.93838 0.00000 0.00000 -0.00000 0.00000 1.93838 A28 1.92829 -0.00000 -0.00000 -0.00000 -0.00000 1.92829 A29 1.88523 -0.00000 0.00000 0.00000 0.00000 1.88523 A30 1.91050 -0.00000 -0.00000 0.00000 0.00000 1.91050 A31 1.90815 0.00000 -0.00000 -0.00000 -0.00000 1.90815 A32 1.89248 0.00000 0.00000 -0.00000 -0.00000 1.89248 A33 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91398 A34 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A35 1.93000 -0.00000 0.00000 -0.00000 0.00000 1.93000 A36 1.90149 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000302 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.068680D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003742 7.876483 6.631078 2 9 0 -2.037018 10.798956 2.859954 3 9 0 2.342058 9.516971 -0.057533 4 8 0 1.068422 8.394005 4.422439 5 7 0 1.132558 11.116125 5.112524 6 7 0 2.111668 10.809777 5.992468 7 7 0 2.806451 12.409935 4.556659 8 7 0 -0.505592 7.375504 6.475063 9 7 0 3.789892 4.382646 12.017847 10 6 0 3.088130 11.611677 5.619912 11 6 0 1.571753 12.064813 4.262907 12 6 0 -0.112507 10.386966 5.120431 13 6 0 -0.073892 9.166368 4.164594 14 6 0 -1.363316 8.305000 4.347137 15 6 0 -1.347256 7.085095 3.417985 16 6 0 -1.492535 7.846455 5.774495 17 6 0 -2.215683 7.206447 8.006619 18 6 0 -0.890198 7.013113 7.750672 19 6 0 3.003245 4.831849 11.298722 20 6 0 0.112400 6.461251 8.677423 21 6 0 -0.129320 6.399512 10.053042 22 6 0 0.812311 5.864743 10.914078 23 6 0 2.024245 5.386525 10.408621 24 6 0 2.280153 5.453525 9.037247 25 6 0 1.330322 5.986960 8.182921 26 6 0 0.038761 9.658080 2.727433 27 6 0 1.154991 9.346306 1.957279 28 6 0 1.257121 9.832065 0.665135 29 6 0 0.283182 10.631328 0.093042 30 6 0 -0.835645 10.950729 0.851992 31 6 0 -0.934582 10.461732 2.140516 32 1 0 4.037354 11.627561 6.135813 33 1 0 0.962447 12.462145 3.463790 34 1 0 0.964544 8.014185 5.312976 35 1 0 -2.224915 8.931466 4.106372 36 1 0 -2.763554 6.975378 8.907158 37 1 0 -1.054895 6.790467 10.460683 38 1 0 0.620389 5.822250 11.979971 39 1 0 3.222262 5.085549 8.647606 40 1 0 1.524127 6.036116 7.118607 41 1 0 1.941959 8.734595 2.376189 42 1 0 0.407220 10.991258 -0.920820 43 1 0 -1.632896 11.572133 0.462385 44 1 0 -0.928000 11.056620 4.845612 45 1 0 -0.261648 10.050358 6.145810 46 1 0 -0.449644 6.493828 3.603977 47 1 0 -2.225873 6.459152 3.588500 48 1 0 -1.344618 7.399008 2.372633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867934 0.000000 3 F 8.718159 5.415858 0.000000 4 O 4.661377 4.227162 4.790965 0.000000 5 N 5.469027 3.901394 5.545239 2.808961 0.000000 6 N 5.931227 5.198495 6.190876 3.064198 1.351594 7 N 7.655961 5.378964 5.465864 4.377950 2.187430 8 N 2.552660 5.209060 7.441089 2.779952 4.304915 9 N 9.347601 12.609081 13.201225 9.010418 10.004232 10 C 7.216996 5.877501 6.097360 3.983286 2.080211 11 C 6.639691 4.073561 5.074552 3.708588 1.347127 12 C 4.116287 2.997204 5.795954 2.419438 1.442886 13 C 4.041208 2.867280 4.877099 1.402822 2.481057 14 C 2.844470 2.980839 5.882158 2.434531 3.836355 15 C 3.700568 3.818368 5.621768 2.925351 5.026941 16 C 1.737349 4.184289 7.176857 2.947265 4.245004 17 C 1.721075 6.279029 9.546836 5.004197 5.905259 18 C 2.542827 6.290225 8.813901 4.101243 5.280726 19 C 8.193936 11.498844 12.302523 7.982216 9.014468 20 C 3.987575 7.568265 9.518837 4.770158 5.951225 21 C 4.706759 8.644937 10.865081 6.092313 6.946041 22 C 6.078934 9.865802 11.664268 6.971667 7.831832 23 C 6.763902 10.137585 11.256197 6.767046 7.853156 24 C 6.291257 9.239618 9.961448 5.604567 6.984659 25 C 4.976205 7.926428 9.021622 4.472548 5.981202 26 C 5.260167 2.372344 3.616784 2.351836 3.001824 27 C 6.426494 3.621316 2.344722 2.644122 3.617780 28 C 7.587603 4.074734 1.341127 4.027525 4.630723 29 C 7.819140 3.614862 2.345940 4.936182 5.113870 30 C 6.895612 2.344833 3.602872 4.786481 4.696095 31 C 5.579433 1.358924 4.057138 3.673512 3.678875 32 H 7.993304 6.950959 6.759154 4.712334 3.121944 33 H 6.840370 3.482471 4.793443 4.180909 2.135189 34 H 4.183736 4.773011 5.744412 0.973709 3.112947 35 H 2.844943 2.253083 6.207911 3.351840 4.130097 36 H 2.459720 7.191404 10.625096 6.067063 6.835548 37 H 4.432077 8.648909 11.384462 6.598500 7.217969 38 H 6.779739 10.723998 12.708919 7.995684 8.686153 39 H 7.114690 9.685038 9.807738 5.782469 7.295993 40 H 4.911846 7.314542 8.017627 3.610628 5.475782 41 H 6.580303 4.508644 2.587507 2.250824 3.716765 42 H 8.852550 4.506166 2.581160 5.977736 6.078071 43 H 7.320507 2.551363 4.504915 5.751490 5.429500 44 H 4.196411 2.288919 6.091357 3.354742 2.078625 45 H 3.532746 3.809093 6.748722 2.735434 2.036504 46 H 4.195056 4.648382 5.508144 2.566142 5.113190 47 H 3.445459 4.404582 6.596196 3.910434 5.940463 48 H 4.595109 3.503790 4.897249 3.318808 5.240263 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344788 6.324192 0.000000 9 N 8.968258 11.003356 7.624358 0.000000 10 C 1.317315 1.359068 5.620612 9.679098 0.000000 11 C 2.204088 1.315248 5.585572 11.138892 2.084752 12 C 2.426143 3.595908 3.325425 9.942582 3.463159 13 C 3.289162 4.355550 2.954967 9.974287 4.253924 14 C 4.588740 5.855027 2.475424 10.038935 5.689414 15 C 5.697840 6.848634 3.184096 10.375508 6.709029 16 C 4.671089 6.386686 1.298710 8.881524 5.931550 17 C 5.980532 8.012512 2.301881 7.754401 7.296085 18 C 5.149480 7.279603 1.380734 6.857943 6.443137 19 C 8.042815 10.145025 6.484582 1.156607 8.844329 20 C 5.487780 7.721751 2.463364 5.385442 6.688066 21 C 6.400057 8.657607 3.727743 4.825809 7.561169 22 C 7.096755 9.339856 4.870741 3.504413 8.138476 23 C 6.994406 9.175270 5.082222 2.591311 7.925660 24 C 6.163481 8.291218 4.244898 3.508571 7.088994 25 C 5.354265 7.522190 2.866254 4.830111 6.426223 26 C 4.035320 4.310323 4.421675 11.323118 4.634828 27 C 4.397696 4.343952 5.201151 11.523700 4.720573 28 C 5.483306 4.918312 6.549589 12.845045 5.573995 29 C 6.178870 5.427173 7.207825 13.912010 6.274959 30 C 5.927142 5.396175 6.671589 13.755422 6.210146 31 C 4.923241 4.860923 5.338271 12.523482 5.441578 32 H 2.097042 2.149641 6.231648 9.335328 1.080478 33 H 3.231910 2.144164 6.090716 12.101431 3.144946 34 H 3.097247 4.825687 1.979814 8.131788 4.188767 35 H 5.088356 6.133282 3.314783 10.929827 6.140259 36 H 6.853162 8.915504 3.342690 7.703655 8.157418 37 H 6.793153 9.019197 4.065608 5.629772 7.990106 38 H 7.934075 10.162777 5.829618 3.481328 8.947489 39 H 6.407025 8.399725 4.884745 3.489241 7.195504 40 H 4.939761 6.988097 2.515526 5.645371 5.981561 41 H 4.172848 4.360036 4.963709 10.738524 4.484757 42 H 7.122614 6.145872 8.282874 14.917283 7.096011 43 H 6.721961 6.096950 7.418545 14.650053 6.992119 44 H 3.258189 3.982598 4.047735 10.873886 4.127582 45 H 2.496570 4.184046 2.706060 9.111463 3.733001 46 H 5.558114 6.819830 3.003934 9.655256 6.540047 47 H 6.597065 7.853244 3.483004 10.561970 7.675531 48 H 6.056605 6.863726 4.187416 11.335422 6.923919 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334486 1.550798 0.000000 14 C 4.770526 2.548939 1.561374 0.000000 15 C 5.833704 3.914752 2.551584 1.533542 0.000000 16 C 5.428564 2.964199 2.519226 1.504763 2.480709 17 C 7.208590 4.782169 4.815570 3.914737 4.671666 18 C 6.614029 4.348087 4.261786 3.671085 4.357323 19 C 10.191547 8.873473 8.896775 8.913707 9.279547 20 C 7.281316 5.302265 5.264788 4.932396 5.493767 21 C 8.277375 6.342770 6.506334 6.140927 6.780662 22 C 9.124455 7.407573 7.565819 7.335729 7.895847 23 C 9.087028 7.585188 7.594555 7.532241 7.944882 24 C 8.185675 6.738332 6.562734 6.588088 6.884492 25 C 7.236373 5.551635 5.312947 5.228980 5.574939 26 C 3.240388 2.506112 1.523123 2.533788 3.003024 27 C 3.588856 3.563011 2.532739 3.624583 3.675320 28 C 4.245953 4.693980 3.802757 4.770299 4.680471 29 C 4.593808 5.048853 4.341790 5.120554 5.127313 30 C 4.321006 4.365813 3.838951 4.415241 4.667889 31 C 3.654604 3.092133 2.552576 3.115201 3.633718 32 H 3.127004 4.448755 5.181266 6.588324 7.550802 33 H 1.080609 2.864673 3.525234 4.844722 5.852307 34 H 4.228349 2.612892 1.929937 2.536996 3.130275 35 H 4.925146 2.758454 2.164595 1.092145 2.157139 36 H 8.140412 5.745111 5.875937 4.952006 5.670005 37 H 8.551634 6.507012 6.800589 6.305901 7.054919 38 H 9.971347 8.272066 8.529084 8.267968 8.875473 39 H 8.405944 7.187954 6.900371 7.063032 7.226868 40 H 6.671018 5.059761 4.591115 4.600675 4.799979 41 H 3.845401 3.805525 2.729190 3.872212 3.824281 42 H 5.420304 6.093603 5.424309 6.172694 6.096025 43 H 4.995646 5.041190 4.682366 5.083121 5.380582 44 H 2.757674 1.090409 2.183195 2.830086 4.241098 45 H 3.311301 1.089473 2.177592 2.737731 4.172812 46 H 5.962895 4.191638 2.756439 2.160423 1.090824 47 H 6.804427 4.716021 3.505984 2.174096 1.092176 48 H 5.817912 4.242215 2.819474 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734143 6.611646 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228846 0.000000 21 C 4.717834 3.031814 2.501269 3.717828 1.398058 22 C 5.971165 4.407065 3.771528 2.452553 2.418330 23 C 6.316179 5.201799 4.266668 1.434708 2.794142 24 C 5.532164 4.934315 3.760148 2.454305 2.417465 25 C 4.150513 3.753981 2.484056 3.720372 1.397432 26 C 3.861533 6.242022 5.752543 10.273640 6.754815 27 C 4.881607 7.248100 6.571909 10.538450 7.387210 28 C 6.132602 8.535317 7.922266 11.879574 8.767527 29 C 6.571727 8.977686 8.550298 12.907361 9.545172 30 C 5.856540 8.192243 7.943525 12.700863 9.071470 31 C 4.511850 6.830027 6.585499 11.448790 7.735061 32 H 6.708725 7.883314 6.941302 8.596902 6.968199 33 H 5.715846 7.639383 7.176462 11.125306 7.994703 34 H 2.505668 4.245233 3.222511 7.079034 3.802270 35 H 2.120439 4.264705 4.329258 9.791344 5.697325 36 H 3.491109 1.079132 2.201896 6.600777 2.930566 37 H 4.823588 2.746433 2.724125 4.583339 2.156612 38 H 6.860743 5.074133 4.646181 2.668894 3.401940 39 H 6.173061 5.871994 4.629505 2.672217 3.400689 40 H 3.766194 4.018012 2.680111 4.594716 2.145605 41 H 4.912538 7.164005 6.314245 9.796395 6.944129 42 H 7.637153 10.045078 9.628277 13.928204 10.617634 43 H 6.489907 8.735807 8.628754 13.577608 9.831278 44 H 3.389201 5.145282 4.979032 9.790051 6.073107 45 H 2.551499 3.920292 3.492208 8.027756 4.408023 46 H 2.761951 4.796872 4.202241 8.596146 5.104588 47 H 2.690905 4.480885 4.406198 9.457236 5.600417 48 H 3.434349 5.704177 5.410981 10.255207 6.538553 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780699 2.417882 1.396655 0.000000 25 C 2.407925 2.782533 2.407445 1.384415 0.000000 26 C 8.019418 9.055879 9.010493 7.906698 6.701314 27 C 8.710592 9.615766 9.373401 8.157553 7.076338 28 C 10.091453 10.999015 10.737170 9.503182 8.444365 29 C 10.829590 11.836178 11.702582 10.525984 9.386841 30 C 10.289401 11.394234 11.422280 10.340495 9.114435 31 C 8.930741 10.057799 10.142679 9.109421 7.852645 32 H 7.748442 8.151245 7.826878 7.044487 6.582937 33 H 9.020294 9.952640 9.971082 9.050996 8.020820 34 H 5.125615 6.001302 5.830365 4.707229 3.532707 35 H 6.794497 8.060669 8.386913 7.530288 6.158577 36 H 2.929823 4.248299 5.263256 5.269909 4.273325 37 H 1.084300 2.132836 3.384504 3.864729 3.394567 38 H 2.146707 1.083867 2.151699 3.398588 3.866358 39 H 3.864563 3.398809 2.151047 1.083880 2.146605 40 H 3.387750 3.865443 3.390616 2.142934 1.082932 41 H 8.287151 9.077869 8.702661 7.433000 6.453041 42 H 11.907882 12.903878 12.742999 11.547184 10.429440 43 H 10.999884 12.156941 12.270453 11.237329 9.979052 44 H 7.031634 8.173772 8.474243 7.697839 6.476041 45 H 5.349079 6.434993 6.719241 5.996001 4.816159 46 H 6.457704 7.444854 7.324577 6.168829 4.938818 47 H 6.796278 7.952859 8.107286 7.141737 5.829081 48 H 7.839937 8.942180 8.942954 7.832046 6.550468 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401613 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439837 2.785401 2.380334 1.389170 0.000000 31 C 1.392021 2.375724 2.716025 2.388276 1.381739 32 H 5.611120 5.565275 6.393889 7.183410 7.219625 33 H 3.042729 3.466281 3.851834 3.895541 3.512692 34 H 3.200703 3.615455 4.999271 5.878894 5.635987 35 H 2.748394 4.026718 4.977727 5.028608 4.074124 36 H 7.296497 8.323287 9.605073 10.016846 9.187271 37 H 8.320003 9.150070 10.514252 11.136904 10.472955 38 H 10.033013 10.637628 12.021213 12.827316 12.339095 39 H 8.129648 8.196837 9.492684 10.610110 10.565914 40 H 5.882801 6.142713 7.491850 8.486134 8.306167 41 H 2.144379 1.081201 2.145029 3.400279 3.866459 42 H 3.901650 3.398306 2.140400 1.082983 2.165460 43 H 3.404185 3.867987 3.379517 2.166306 1.083303 44 H 2.716105 3.950505 4.873466 4.922881 3.996091 45 H 3.453901 4.477314 5.691407 6.104946 5.400430 46 H 3.319542 3.663755 4.763787 5.475637 5.252274 47 H 4.012872 4.735692 5.661612 5.993382 5.440172 48 H 2.672644 3.195706 3.950235 4.277167 3.896938 31 32 33 34 35 31 C 0.000000 32 H 6.483957 0.000000 33 H 3.058010 4.158280 0.000000 34 H 4.434148 4.814116 4.817037 0.000000 35 H 2.805577 7.113619 4.799780 3.531281 0.000000 36 H 7.828617 8.693418 8.580091 5.281665 5.211906 37 H 9.094935 8.248211 9.230066 5.663437 6.806621 38 H 10.988977 8.918042 10.804192 7.026511 8.930652 39 H 9.408768 7.054886 9.294778 4.979354 8.067566 40 H 7.100191 6.208579 7.413975 2.736091 5.613549 41 H 3.363485 5.186011 4.004616 3.177900 4.516097 42 H 3.384171 7.961083 4.657961 6.930641 6.036848 43 H 2.129966 8.021384 4.066493 6.552398 4.538970 44 H 2.769743 5.161912 2.731066 3.613387 2.597065 45 H 4.082211 4.579202 3.808984 2.518563 3.043952 46 H 4.256894 7.273141 6.134694 2.689255 3.057134 47 H 4.448004 8.510539 6.798299 3.945974 2.525971 48 H 3.098756 7.810750 5.669968 3.788969 2.475723 36 37 38 39 40 36 H 0.000000 37 H 2.316710 0.000000 38 H 4.714123 2.460134 0.000000 39 H 6.282421 4.948542 4.291518 0.000000 40 H 4.739762 4.288342 4.949278 2.474890 0.000000 41 H 8.239555 8.838542 10.122299 7.367862 5.472376 42 H 11.080174 12.219781 13.899443 11.591232 9.509643 43 H 9.681050 11.097945 13.068789 11.517212 9.215181 44 H 6.043340 7.053027 8.983052 8.205701 6.031990 45 H 4.831157 5.465735 7.258948 6.560941 4.499941 46 H 5.806014 6.889756 8.470730 6.395650 4.056834 47 H 5.370634 6.979101 8.883898 7.560656 5.167506 48 H 6.700214 8.116084 9.932189 8.098381 5.710643 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949126 2.532340 0.000000 44 H 4.441455 5.919360 4.469375 0.000000 45 H 4.560390 7.160303 6.041311 1.774008 0.000000 46 H 3.499753 6.436993 6.087599 4.752848 4.375519 47 H 4.900833 6.914270 6.022191 4.939790 4.826466 48 H 3.547590 5.178806 4.598600 4.434786 4.737019 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338055 0.0735402 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1359173538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0948107641 Hartrees. 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-44707.chk" B after Tr= -0.000004 0.000022 -0.000025 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000298 0.000000013 -0.000000078 2 9 0.000000288 0.000000058 -0.000000376 3 9 0.000000641 0.000000268 0.000000028 4 8 0.000000367 0.000000103 -0.000000048 5 7 -0.000000020 -0.000000530 0.000000878 6 7 0.000000073 0.000000775 -0.000000193 7 7 0.000000999 0.000000681 0.000001126 8 7 0.000000286 0.000000125 0.000000142 9 7 0.000000552 -0.000000741 0.000000847 10 6 -0.000000614 -0.000000350 0.000000110 11 6 -0.000001273 -0.000000049 0.000000146 12 6 -0.000000526 0.000000826 -0.000000120 13 6 -0.000000020 -0.000000416 -0.000000015 14 6 -0.000000594 -0.000001011 -0.000000171 15 6 0.000000478 -0.000000373 0.000000049 16 6 0.000000027 -0.000000530 -0.000000200 17 6 0.000000226 -0.000000583 -0.000000218 18 6 -0.000000052 -0.000000083 -0.000000491 19 6 -0.000001171 0.000001548 -0.000001287 20 6 0.000000052 -0.000000406 -0.000000216 21 6 -0.000000059 0.000000045 -0.000000315 22 6 -0.000000252 -0.000000202 0.000000016 23 6 0.000000249 -0.000000495 -0.000000076 24 6 -0.000000063 0.000000099 0.000000560 25 6 -0.000000205 0.000000109 0.000000497 26 6 0.000001138 0.000000423 -0.000000371 27 6 -0.000000195 0.000000038 0.000000644 28 6 0.000000183 0.000000007 0.000000029 29 6 0.000000372 0.000000382 0.000000122 30 6 -0.000000248 -0.000000188 0.000000721 31 6 -0.000000358 -0.000000058 -0.000000328 32 1 -0.000000202 0.000000356 0.000000313 33 1 -0.000000340 0.000000240 -0.000000321 34 1 -0.000000272 0.000000420 -0.000000052 35 1 0.000000094 0.000000139 -0.000000402 36 1 -0.000000234 -0.000000317 -0.000000384 37 1 -0.000000259 -0.000000362 -0.000000102 38 1 -0.000000279 -0.000000191 -0.000000092 39 1 -0.000000133 0.000000183 0.000000258 40 1 0.000000117 0.000000012 0.000000140 41 1 0.000000283 0.000000316 0.000000066 42 1 0.000000368 0.000000230 -0.000000184 43 1 -0.000000020 -0.000000021 -0.000000151 44 1 -0.000000022 -0.000000747 0.000000169 45 1 0.000000042 0.000000165 -0.000000023 46 1 0.000000050 0.000000116 -0.000000188 47 1 0.000000495 -0.000000019 -0.000000250 48 1 0.000000329 -0.000000004 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001548 RMS 0.000000429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001286 RMS 0.000000221 Search for a local minimum. Step number 223 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 DE= 3.05D-11 DEPred=-2.07D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 -1 -1 Eigenvalues --- 0.00194 0.00218 0.00278 0.00366 0.00559 Eigenvalues --- 0.00625 0.00738 0.00863 0.01077 0.01250 Eigenvalues --- 0.01628 0.01676 0.01742 0.01815 0.01910 Eigenvalues --- 0.01939 0.02008 0.02094 0.02115 0.02138 Eigenvalues --- 0.02161 0.02186 0.02232 0.02282 0.02338 Eigenvalues --- 0.02406 0.02539 0.02617 0.02657 0.02798 Eigenvalues --- 0.03139 0.03190 0.03889 0.04266 0.04374 Eigenvalues --- 0.04670 0.04729 0.05007 0.05189 0.05442 Eigenvalues --- 0.05506 0.05741 0.06113 0.06387 0.07078 Eigenvalues --- 0.07564 0.08004 0.08486 0.08982 0.11365 Eigenvalues --- 0.11768 0.12336 0.12736 0.13799 0.14311 Eigenvalues --- 0.14470 0.14879 0.15213 0.15244 0.15489 Eigenvalues --- 0.15576 0.15696 0.15871 0.16148 0.16799 Eigenvalues --- 0.17439 0.17857 0.18745 0.19243 0.19998 Eigenvalues --- 0.20425 0.20646 0.21307 0.21548 0.22014 Eigenvalues --- 0.22157 0.22395 0.22542 0.22990 0.23136 Eigenvalues --- 0.23783 0.24380 0.25193 0.25700 0.26780 Eigenvalues --- 0.27080 0.28255 0.28437 0.29572 0.29992 Eigenvalues --- 0.30240 0.32144 0.32448 0.33402 0.33560 Eigenvalues --- 0.34112 0.34185 0.34646 0.34712 0.35121 Eigenvalues --- 0.35388 0.35456 0.35567 0.35679 0.35861 Eigenvalues --- 0.35910 0.36219 0.36300 0.36608 0.37322 Eigenvalues --- 0.37433 0.38265 0.38487 0.39683 0.39969 Eigenvalues --- 0.40980 0.41921 0.42097 0.42659 0.44059 Eigenvalues --- 0.44332 0.45811 0.46027 0.46766 0.47353 Eigenvalues --- 0.48424 0.48602 0.49579 0.50311 0.51336 Eigenvalues --- 0.51991 0.52395 0.53428 0.54621 0.57022 Eigenvalues --- 0.61398 0.63969 1.23612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-3.92851588D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94016480D-03 Quartic linear search produced a step of -0.66165. Iteration 1 RMS(Cart)= 0.00002670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 -0.00000 0.00000 3.28311 R2 3.25236 -0.00000 -0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 -0.00000 -0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 0.00000 0.00000 0.00000 2.53436 R5 2.65095 -0.00000 0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 -0.00000 -0.00000 0.00000 -0.00000 1.84004 R7 2.55414 -0.00000 -0.00000 0.00000 -0.00000 2.55414 R8 2.54570 0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 0.00000 0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 -0.00000 -0.00000 -0.00000 -0.00000 2.48936 R11 2.56827 -0.00000 -0.00000 0.00000 -0.00000 2.56827 R12 2.48546 0.00000 0.00000 0.00000 0.00000 2.48546 R13 2.45421 0.00000 -0.00000 0.00000 0.00000 2.45421 R14 2.60921 -0.00000 -0.00000 0.00000 0.00000 2.60921 R15 2.18567 0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04205 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.93058 0.00000 0.00000 0.00000 0.00000 2.93059 R19 2.06057 -0.00000 -0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 -0.00000 -0.00000 2.05881 R21 2.95057 0.00000 0.00000 0.00000 0.00000 2.95057 R22 2.87829 0.00000 0.00000 -0.00000 0.00000 2.87829 R23 2.89797 -0.00000 -0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 0.00000 0.00000 -0.00000 -0.00000 2.84359 R25 2.06385 0.00000 0.00000 0.00000 0.00000 2.06386 R26 2.06136 -0.00000 -0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 -0.00000 -0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 -0.00000 -0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 0.00000 0.00000 0.00000 0.00000 2.78286 R32 2.71120 -0.00000 -0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 -0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 -0.00000 -0.00000 -0.00000 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3.14123 D119 -3.14016 0.00000 -0.00000 0.00000 0.00000 -3.14016 D120 0.00162 -0.00000 -0.00000 0.00000 0.00000 0.00162 D121 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D122 0.00166 -0.00000 -0.00000 0.00000 -0.00000 0.00166 D123 -0.00727 -0.00000 -0.00000 -0.00000 -0.00000 -0.00727 D124 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14011 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.026958D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003743 7.876481 6.631074 2 9 0 -2.037006 10.798972 2.859969 3 9 0 2.342042 9.516955 -0.057547 4 8 0 1.068427 8.394001 4.422435 5 7 0 1.132571 11.116126 5.112519 6 7 0 2.111704 10.809764 5.992433 7 7 0 2.806448 12.409953 4.556640 8 7 0 -0.505591 7.375509 6.475068 9 7 0 3.789883 4.382643 12.017855 10 6 0 3.088155 11.611672 5.619868 11 6 0 1.571742 12.064834 4.262911 12 6 0 -0.112490 10.386963 5.120440 13 6 0 -0.073885 9.166368 4.164596 14 6 0 -1.363311 8.305003 4.347139 15 6 0 -1.347253 7.085098 3.417987 16 6 0 -1.492533 7.846458 5.774496 17 6 0 -2.215688 7.206440 8.006615 18 6 0 -0.890202 7.013111 7.750673 19 6 0 3.003237 4.831854 11.298732 20 6 0 0.112394 6.461249 8.677428 21 6 0 -0.129345 6.399475 10.053041 22 6 0 0.812284 5.864708 10.914080 23 6 0 2.024237 5.386529 10.408632 24 6 0 2.280163 5.453564 9.037264 25 6 0 1.330333 5.986995 8.182935 26 6 0 0.038766 9.658084 2.727436 27 6 0 1.154988 9.346302 1.957276 28 6 0 1.257111 9.832056 0.665129 29 6 0 0.283171 10.631322 0.093040 30 6 0 -0.835649 10.950729 0.851998 31 6 0 -0.934579 10.461738 2.140524 32 1 0 4.037393 11.627547 6.135745 33 1 0 0.962418 12.462179 3.463814 34 1 0 0.964552 8.014188 5.312975 35 1 0 -2.224908 8.931471 4.106371 36 1 0 -2.763564 6.975368 8.907150 37 1 0 -1.054937 6.790397 10.460678 38 1 0 0.620346 5.822187 11.979970 39 1 0 3.222285 5.085616 8.647630 40 1 0 1.524154 6.036176 7.118625 41 1 0 1.941957 8.734588 2.376180 42 1 0 0.407203 10.991248 -0.920825 43 1 0 -1.632902 11.572134 0.462394 44 1 0 -0.927992 11.056612 4.845637 45 1 0 -0.261614 10.050349 6.145820 46 1 0 -0.449643 6.493829 3.603978 47 1 0 -2.225871 6.459156 3.588502 48 1 0 -1.344615 7.399011 2.372635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867932 0.000000 3 F 8.718154 5.415858 0.000000 4 O 4.661383 4.227162 4.790966 0.000000 5 N 5.469040 3.901382 5.545246 2.808967 0.000000 6 N 5.931257 5.198484 6.190853 3.064186 1.351594 7 N 7.655975 5.378940 5.465879 4.377967 2.187431 8 N 2.552661 5.209056 7.441092 2.779957 4.304919 9 N 9.347602 12.609074 13.201239 9.010422 10.004237 10 C 7.217022 5.877482 6.097341 3.983284 2.080211 11 C 6.639696 4.073538 5.074584 3.708610 1.347127 12 C 4.116294 2.997205 5.795963 2.419437 1.442886 13 C 4.041212 2.867279 4.877100 1.402822 2.481058 14 C 2.844470 2.980841 5.882153 2.434532 3.836359 15 C 3.700564 3.818377 5.621757 2.925347 5.026943 16 C 1.737349 4.184286 7.176855 2.947269 4.245010 17 C 1.721075 6.279027 9.546836 5.004205 5.905275 18 C 2.542827 6.290221 8.813905 4.101250 5.280738 19 C 8.193936 11.498837 12.302537 7.982220 9.014471 20 C 3.987575 7.568261 9.518847 4.770167 5.951236 21 C 4.706758 8.644942 10.865101 6.092333 6.946077 22 C 6.078934 9.865805 11.664290 6.971685 7.831863 23 C 6.763903 10.137580 11.256212 6.767053 7.853162 24 C 6.291259 9.239605 9.961454 5.604563 6.984640 25 C 4.976208 7.926415 9.021625 4.472542 5.981183 26 C 5.260167 2.372344 3.616784 2.351836 3.001819 27 C 6.426493 3.621316 2.344723 2.644122 3.617782 28 C 7.587599 4.074733 1.341128 4.027525 4.630727 29 C 7.819133 3.614861 2.345941 4.936182 5.113872 30 C 6.895604 2.344832 3.602874 4.786480 4.696093 31 C 5.579430 1.358923 4.057138 3.673512 3.678870 32 H 7.993338 6.950940 6.759118 4.712326 3.121944 33 H 6.840365 3.482445 4.793504 4.180940 2.135191 34 H 4.183744 4.773008 5.744413 0.973709 3.112946 35 H 2.844946 2.253083 6.207901 3.351840 4.130099 36 H 2.459718 7.191399 10.625096 6.067071 6.835566 37 H 4.432075 8.648925 11.384491 6.598531 7.218028 38 H 6.779737 10.724006 12.708948 7.995708 8.686198 39 H 7.114693 9.685019 9.807736 5.782455 7.295955 40 H 4.911851 7.314522 8.017618 3.610604 5.475736 41 H 6.580305 4.508644 2.587507 2.250825 3.716770 42 H 8.852542 4.506166 2.581160 5.977736 6.078075 43 H 7.320497 2.551362 4.504916 5.751490 5.429498 44 H 4.196399 2.288922 6.091377 3.354741 2.078626 45 H 3.532767 3.809103 6.748725 2.735426 2.036503 46 H 4.195053 4.648389 5.508135 2.566138 5.113192 47 H 3.445452 4.404592 6.596183 3.910431 5.940465 48 H 4.595105 3.503802 4.897235 3.318804 5.240264 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344799 6.324206 0.000000 9 N 8.968270 11.003388 7.624357 0.000000 10 C 1.317314 1.359068 5.620627 9.679127 0.000000 11 C 2.204088 1.315249 5.585581 11.138911 2.084753 12 C 2.426144 3.595908 3.325417 9.942570 3.463159 13 C 3.289154 4.355554 2.954966 9.974286 4.253918 14 C 4.588742 5.855032 2.475424 10.038934 5.689416 15 C 5.697832 6.848638 3.184098 10.375507 6.709023 16 C 4.671103 6.386696 1.298710 8.881523 5.931563 17 C 5.980568 8.012535 2.301881 7.754402 7.296121 18 C 5.149507 7.279627 1.380734 6.857943 6.443168 19 C 8.042826 10.145053 6.484581 1.156607 8.844356 20 C 5.487806 7.721780 2.463365 5.385441 6.688100 21 C 6.400116 8.657664 3.727747 4.825811 7.561238 22 C 7.096808 9.339912 4.870744 3.504416 8.138541 23 C 6.994422 9.175300 5.082223 2.591311 7.925691 24 C 6.163461 8.291219 4.244897 3.508567 7.088987 25 C 5.354245 7.522188 2.866251 4.830108 6.426215 26 C 4.035300 4.310317 4.421676 11.323119 4.634808 27 C 4.397672 4.343958 5.201153 11.523707 4.720553 28 C 5.483285 4.918319 6.549590 12.845055 5.573975 29 C 6.178852 5.427170 7.207824 13.912016 6.274938 30 C 5.927127 5.396164 6.671585 13.755423 6.210127 31 C 4.923227 4.860909 5.338268 12.523481 5.441559 32 H 2.097042 2.149641 6.231667 9.335369 1.080479 33 H 3.231911 2.144165 6.090723 12.101449 3.144947 34 H 3.097236 4.825699 1.979821 8.131791 4.188766 35 H 5.088361 6.133280 3.314785 10.929827 6.140260 36 H 6.853204 8.915530 3.342691 7.703660 8.157459 37 H 6.793242 9.019277 4.065616 5.629774 7.990203 38 H 7.934146 10.162850 5.829622 3.481333 8.947575 39 H 6.406975 8.399704 4.884741 3.489234 7.195466 40 H 4.939703 6.988066 2.515520 5.645365 5.981515 41 H 4.172823 4.360052 4.963715 10.738535 4.484740 42 H 7.122597 6.145870 8.282873 14.917292 7.095991 43 H 6.721950 6.096935 7.418540 14.650052 6.992101 44 H 3.258194 3.982599 4.047714 10.873863 4.127585 45 H 2.496573 4.184044 2.706048 9.111438 3.733002 46 H 5.558103 6.819840 3.003939 9.655258 6.540042 47 H 6.597062 7.853248 3.483005 10.561969 7.675528 48 H 6.056593 6.863726 4.187418 11.335423 6.923907 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334495 1.550799 0.000000 14 C 4.770531 2.548942 1.561376 0.000000 15 C 5.833712 3.914754 2.551584 1.533541 0.000000 16 C 5.428569 2.964198 2.519227 1.504763 2.480708 17 C 7.208602 4.782173 4.815574 3.914736 4.671661 18 C 6.614042 4.348085 4.261788 3.671085 4.357321 19 C 10.191562 8.873459 8.896773 8.913706 9.279548 20 C 7.281333 5.302260 5.264790 4.932397 5.493767 21 C 8.277414 6.342783 6.506347 6.140931 6.780658 22 C 9.124493 7.407582 7.565830 7.335733 7.895845 23 C 9.087045 7.585177 7.594556 7.532242 7.944885 24 C 8.185670 6.738303 6.562724 6.588087 6.884499 25 C 7.236366 5.551607 5.312936 5.228978 5.574946 26 C 3.240393 2.506114 1.523123 2.533789 3.003026 27 C 3.588879 3.563016 2.532740 3.624580 3.675314 28 C 4.245978 4.693988 3.802758 4.770294 4.680462 29 C 4.593821 5.048861 4.341791 5.120548 5.127305 30 C 4.321006 4.365820 3.838950 4.415235 4.667884 31 C 3.654598 3.092138 2.552576 3.115199 3.633718 32 H 3.127005 4.448756 5.181258 6.588325 7.550793 33 H 1.080609 2.864674 3.525249 4.844728 5.852322 34 H 4.228362 2.612882 1.929933 2.536998 3.130276 35 H 4.925142 2.758460 2.164595 1.092145 2.157138 36 H 8.140423 5.745115 5.875940 4.952004 5.669999 37 H 8.551692 6.507045 6.800614 6.305909 7.054913 38 H 9.971399 8.272085 8.529101 8.267974 8.875469 39 H 8.405922 7.187912 6.900353 7.063029 7.226879 40 H 6.670988 5.059713 4.591091 4.600670 4.799993 41 H 3.845432 3.805530 2.729191 3.872211 3.824275 42 H 5.420319 6.093613 5.424310 6.172687 6.096016 43 H 4.995641 5.041197 4.682365 5.083116 5.380577 44 H 2.757672 1.090408 2.183194 2.830080 4.241095 45 H 3.311297 1.089473 2.177592 2.737740 4.172816 46 H 5.962909 4.191637 2.756439 2.160424 1.090824 47 H 6.804433 4.716023 3.505984 2.174095 1.092176 48 H 5.817920 4.242219 2.819474 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611646 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228846 0.000000 21 C 4.717837 3.031811 2.501270 3.717828 1.398058 22 C 5.971167 4.407064 3.771529 2.452553 2.418330 23 C 6.316180 5.201799 4.266669 1.434707 2.794143 24 C 5.532164 4.934317 3.760148 2.454301 2.417465 25 C 4.150512 3.753984 2.484056 3.720369 1.397432 26 C 3.861534 6.242023 5.752545 10.273641 6.754819 27 C 4.881606 7.248102 6.571913 10.538456 7.387217 28 C 6.132600 8.535316 7.922269 11.879583 8.767534 29 C 6.571722 8.977682 8.550298 12.907366 9.545175 30 C 5.856534 8.192238 7.943522 12.700863 9.071470 31 C 4.511846 6.830024 6.585497 11.448788 7.735061 32 H 6.708742 7.883360 6.941340 8.596939 6.968243 33 H 5.715847 7.639384 7.176469 11.125319 7.994715 34 H 2.505674 4.245242 3.222521 7.079037 3.802280 35 H 2.120441 4.264707 4.329260 9.791344 5.697328 36 H 3.491108 1.079132 2.201897 6.600781 2.930567 37 H 4.823594 2.746427 2.724127 4.583339 2.156613 38 H 6.860746 5.074130 4.646182 2.668897 3.401941 39 H 6.173059 5.871997 4.629505 2.672213 3.400688 40 H 3.766192 4.018017 2.680112 4.594711 2.145605 41 H 4.912540 7.164010 6.314252 9.796406 6.944141 42 H 7.637147 10.045074 9.628276 13.928211 10.617638 43 H 6.489899 8.735800 8.628749 13.577605 9.831275 44 H 3.389185 5.145267 4.979012 9.790025 6.073087 45 H 2.551504 3.920304 3.492204 8.027729 4.408011 46 H 2.761952 4.796868 4.202241 8.596149 5.104590 47 H 2.690904 4.480877 4.406194 9.457236 5.600415 48 H 3.434349 5.704173 5.410980 10.255210 6.538554 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019432 9.055892 9.010496 7.906692 6.701307 27 C 8.710610 9.615783 9.373410 8.157553 7.076335 28 C 10.091471 10.999033 10.737181 9.503183 8.444363 29 C 10.829603 11.836193 11.702589 10.525982 9.386837 30 C 10.289411 11.394244 11.422282 10.340488 9.114427 31 C 8.930751 10.057808 10.142679 9.109413 7.852635 32 H 7.748526 8.151327 7.826920 7.044483 6.582932 33 H 9.020323 9.952669 9.971097 9.050993 8.020815 34 H 5.125636 6.001319 5.830372 4.707224 3.532701 35 H 6.794504 8.060675 8.386915 7.530287 6.158576 36 H 2.929817 4.248297 5.263259 5.269915 4.273331 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146707 1.083867 2.151699 3.398587 3.866357 39 H 3.864562 3.398807 2.151046 1.083880 2.146604 40 H 3.387750 3.865442 3.390615 2.142934 1.082932 41 H 8.287173 9.077891 8.702675 7.433004 6.453042 42 H 11.907896 12.903894 12.743008 11.547184 10.429437 43 H 10.999891 12.156948 12.270453 11.237321 9.979043 44 H 7.031630 8.173765 8.474220 7.697801 6.476002 45 H 5.349089 6.434994 6.719218 5.995958 4.816117 46 H 6.457702 7.444854 7.324582 6.168840 4.938830 47 H 6.796267 7.952852 8.107287 7.141748 5.829094 48 H 7.839936 8.942181 8.942958 7.832054 6.550475 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401613 1.384208 0.000000 29 C 2.819036 2.426255 1.383716 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611094 5.565244 6.393856 7.183378 7.219599 33 H 3.042751 3.466328 3.851886 3.895578 3.512707 34 H 3.200701 3.615454 4.999271 5.878893 5.635984 35 H 2.748390 4.026710 4.977716 5.028596 4.074112 36 H 7.296498 8.323289 9.605072 10.016842 9.187264 37 H 8.320027 9.150097 10.514278 11.136927 10.472974 38 H 10.033032 10.637651 12.021238 12.827336 12.339110 39 H 8.129634 8.196829 9.492678 10.610101 10.565901 40 H 5.882783 6.142698 7.491838 8.486120 8.306149 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901651 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166306 1.083303 44 H 2.716114 3.950519 4.873485 4.922902 3.996110 45 H 3.453903 4.477314 5.691410 6.104953 5.400440 46 H 3.319545 3.663751 4.763781 5.475632 5.252271 47 H 4.012873 4.735685 5.661601 5.993372 5.440165 48 H 2.672646 3.195697 3.950223 4.277157 3.896932 31 32 33 34 35 31 C 0.000000 32 H 6.483934 0.000000 33 H 3.058015 4.158280 0.000000 34 H 4.434145 4.814111 4.817055 0.000000 35 H 2.805569 7.113621 4.799773 3.531283 0.000000 36 H 7.828613 8.693473 8.580089 5.281675 5.211907 37 H 9.094954 8.248327 9.230110 5.663466 6.806633 38 H 10.988991 8.918149 10.804231 7.026533 8.930660 39 H 9.408753 7.054845 9.294763 4.979339 8.067562 40 H 7.100173 6.208531 7.413953 2.736066 5.613544 41 H 3.363486 5.185980 4.004669 3.177902 4.516092 42 H 3.384171 7.961051 4.657999 6.930640 6.036835 43 H 2.129966 8.021360 4.066496 6.552395 4.538958 44 H 2.769757 5.161918 2.731062 3.613374 2.597062 45 H 4.082219 4.579205 3.808980 2.518544 3.043971 46 H 4.256896 7.273129 6.134718 2.689258 3.057134 47 H 4.448004 8.510534 6.798309 3.945976 2.525971 48 H 3.098758 7.810732 5.669986 3.788970 2.475720 36 37 38 39 40 36 H 0.000000 37 H 2.316694 0.000000 38 H 4.714117 2.460132 0.000000 39 H 6.282429 4.948540 4.291517 0.000000 40 H 4.739771 4.288342 4.949276 2.474888 0.000000 41 H 8.239560 8.838572 10.122327 7.367857 5.472364 42 H 11.080169 12.219804 13.899465 11.591225 9.509630 43 H 9.681041 11.097961 13.068801 11.517198 9.215163 44 H 6.043324 7.053041 8.983054 8.205653 6.031938 45 H 4.831170 5.465771 7.258961 6.560883 4.499878 46 H 5.806010 6.889751 8.470727 6.395666 4.056854 47 H 5.370624 6.979084 8.883885 7.560674 5.167530 48 H 6.700207 8.116081 9.932187 8.098391 5.710655 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441466 5.919383 4.469394 0.000000 45 H 4.560387 7.160312 6.041323 1.774007 0.000000 46 H 3.499748 6.436987 6.087597 4.752844 4.375517 47 H 4.900827 6.914258 6.022184 4.939785 4.826473 48 H 3.547582 5.178794 4.598595 4.434790 4.737025 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338056 0.0735401 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1353608574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0942542710 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000756 -0.000214 0.000387 Rot= 1.000000 0.000012 -0.000007 0.000019 Ang= 0.00 deg. B after Tr= -0.000027 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000231 -0.000000217 -0.000000365 2 9 -0.000000055 -0.000000105 -0.000000119 3 9 0.000000284 0.000000340 0.000000208 4 8 0.000000156 -0.000000032 0.000000301 5 7 -0.000000149 0.000000065 0.000000245 6 7 -0.000000342 -0.000000015 -0.000000075 7 7 0.000000066 0.000000310 0.000000498 8 7 -0.000000120 0.000000018 0.000000120 9 7 -0.000000433 0.000000326 -0.000000076 10 6 -0.000000188 0.000000415 0.000000182 11 6 -0.000000259 0.000000008 0.000000260 12 6 -0.000000280 -0.000000097 0.000000030 13 6 0.000000189 -0.000000130 0.000000016 14 6 -0.000000029 -0.000000019 -0.000000324 15 6 0.000000283 -0.000000298 -0.000000299 16 6 0.000000170 -0.000000530 0.000000013 17 6 -0.000000079 -0.000000421 -0.000000205 18 6 0.000000215 -0.000000118 -0.000000313 19 6 0.000000261 -0.000000222 0.000000452 20 6 -0.000000089 -0.000000099 -0.000000047 21 6 -0.000000245 -0.000000251 -0.000000322 22 6 -0.000000375 -0.000000012 -0.000000007 23 6 -0.000000108 0.000000077 0.000000075 24 6 -0.000000006 0.000000043 -0.000000184 25 6 -0.000000152 0.000000153 -0.000000021 26 6 0.000000238 -0.000000025 -0.000000256 27 6 0.000000169 0.000000279 0.000000063 28 6 0.000000231 0.000000196 0.000000271 29 6 0.000000287 0.000000092 0.000000097 30 6 0.000000172 0.000000011 -0.000000067 31 6 0.000000162 0.000000120 -0.000000009 32 1 -0.000000401 0.000000321 0.000000362 33 1 -0.000000281 0.000000177 0.000000152 34 1 0.000000074 0.000000109 -0.000000056 35 1 0.000000118 -0.000000046 -0.000000107 36 1 -0.000000132 -0.000000407 -0.000000271 37 1 -0.000000138 -0.000000216 -0.000000155 38 1 -0.000000250 -0.000000138 0.000000026 39 1 0.000000043 0.000000115 0.000000144 40 1 0.000000062 -0.000000027 0.000000150 41 1 0.000000200 0.000000277 0.000000131 42 1 0.000000285 0.000000209 0.000000066 43 1 0.000000107 0.000000004 -0.000000074 44 1 -0.000000184 0.000000014 -0.000000112 45 1 -0.000000232 -0.000000107 0.000000037 46 1 0.000000297 0.000000054 -0.000000111 47 1 0.000000310 -0.000000139 -0.000000228 48 1 0.000000381 -0.000000063 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000530 RMS 0.000000210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000088 Search for a local minimum. Step number 224 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 DE= -6.68D-11 DEPred=-5.03D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 9.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 -1 Eigenvalues --- 0.00147 0.00225 0.00307 0.00402 0.00525 Eigenvalues --- 0.00690 0.00717 0.01033 0.01110 0.01199 Eigenvalues --- 0.01550 0.01643 0.01672 0.01778 0.01909 Eigenvalues --- 0.01941 0.01980 0.02075 0.02105 0.02158 Eigenvalues --- 0.02178 0.02190 0.02203 0.02269 0.02340 Eigenvalues --- 0.02411 0.02578 0.02618 0.02781 0.02902 Eigenvalues --- 0.03071 0.03157 0.03719 0.04177 0.04359 Eigenvalues --- 0.04638 0.04789 0.05000 0.05313 0.05478 Eigenvalues --- 0.05550 0.05750 0.06044 0.06745 0.07041 Eigenvalues --- 0.07674 0.07782 0.08453 0.09117 0.10856 Eigenvalues --- 0.11425 0.12178 0.13001 0.13666 0.14172 Eigenvalues --- 0.14288 0.14867 0.14914 0.15263 0.15483 Eigenvalues --- 0.15618 0.15776 0.15809 0.15992 0.16976 Eigenvalues --- 0.17297 0.17524 0.18362 0.19036 0.19274 Eigenvalues --- 0.19953 0.20867 0.21312 0.21836 0.22172 Eigenvalues --- 0.22245 0.22387 0.22828 0.22954 0.23234 Eigenvalues --- 0.23778 0.23928 0.24911 0.25654 0.26739 Eigenvalues --- 0.27226 0.28049 0.28397 0.29147 0.29692 Eigenvalues --- 0.30398 0.31280 0.32052 0.32869 0.33497 Eigenvalues --- 0.33878 0.34273 0.34424 0.34685 0.35167 Eigenvalues --- 0.35349 0.35481 0.35554 0.35758 0.35826 Eigenvalues --- 0.36040 0.36183 0.36420 0.36620 0.36995 Eigenvalues --- 0.37358 0.37654 0.37999 0.39300 0.39529 Eigenvalues --- 0.40988 0.41102 0.41835 0.42661 0.43876 Eigenvalues --- 0.44213 0.44998 0.45392 0.46747 0.47723 Eigenvalues --- 0.48451 0.49063 0.49787 0.50647 0.50882 Eigenvalues --- 0.52044 0.52534 0.53601 0.53971 0.56494 Eigenvalues --- 0.61077 0.63452 1.24397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-9.89904419D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46525222D-03 Quartic linear search produced a step of -0.04463. Iteration 1 RMS(Cart)= 0.00001182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 -0.00000 0.00000 0.00000 3.28312 R2 3.25236 0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 0.00000 0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 -0.00000 -0.00000 0.00000 0.00000 2.53436 R5 2.65095 0.00000 0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 -0.00000 0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 -0.00000 0.00000 0.00000 0.00000 2.55414 R8 2.54570 0.00000 -0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 0.00000 0.00000 0.00000 0.00000 2.72666 R10 2.48936 0.00000 0.00000 0.00000 0.00000 2.48936 R11 2.56827 -0.00000 0.00000 -0.00000 -0.00000 2.56827 R12 2.48546 0.00000 -0.00000 0.00000 0.00000 2.48546 R13 2.45421 -0.00000 -0.00000 -0.00000 -0.00000 2.45421 R14 2.60921 -0.00000 -0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 -0.00000 -0.00000 0.00000 0.00000 2.18567 R16 2.04181 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0.00000 0.00000 -0.00000 -0.00000 1.87129 A3 1.91139 -0.00000 0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 0.00000 -0.00000 0.00000 0.00000 2.10248 A5 2.26616 0.00000 0.00000 -0.00000 -0.00000 2.26616 A6 1.78736 0.00000 -0.00000 0.00000 0.00000 1.78736 A7 1.78767 -0.00000 0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 0.00000 0.00000 0.00000 0.00000 1.96260 A9 2.00995 0.00000 -0.00000 0.00000 0.00000 2.00995 A10 2.12365 -0.00000 -0.00000 0.00000 -0.00000 2.12365 A11 2.14956 -0.00000 0.00000 -0.00000 0.00000 2.14956 A12 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A13 2.14303 -0.00000 -0.00000 0.00000 -0.00000 2.14303 A14 2.21180 -0.00000 0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 -0.00000 -0.00000 -0.00000 -0.00000 1.95291 A16 1.91093 -0.00000 -0.00000 -0.00000 -0.00000 1.91093 A17 1.85398 0.00000 0.00000 0.00000 0.00000 1.85398 A18 1.92479 0.00000 0.00000 -0.00000 -0.00000 1.92479 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91806 A20 1.90135 0.00000 0.00000 0.00000 0.00000 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-3.13030 D28 0.01277 0.00000 0.00000 0.00000 0.00000 0.01278 D29 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13988 D30 0.88829 0.00000 -0.00000 0.00000 0.00000 0.88829 D31 3.01117 -0.00000 -0.00000 0.00001 0.00000 3.01118 D32 -1.15368 0.00000 -0.00000 0.00000 0.00000 -1.15367 D33 3.01985 0.00000 -0.00000 0.00000 0.00000 3.01985 D34 -1.14045 -0.00000 -0.00000 0.00000 0.00000 -1.14045 D35 0.97788 0.00000 -0.00000 0.00000 0.00000 0.97788 D36 -1.16693 0.00000 -0.00000 0.00000 0.00000 -1.16692 D37 0.95596 -0.00000 -0.00000 0.00000 0.00000 0.95596 D38 3.07429 0.00000 -0.00000 0.00000 0.00000 3.07429 D39 -1.01743 -0.00000 -0.00000 -0.00000 -0.00000 -1.01743 D40 1.10609 0.00000 -0.00000 -0.00000 -0.00000 1.10609 D41 -3.10976 -0.00000 -0.00000 -0.00000 -0.00000 -3.10976 D42 -3.13592 0.00000 -0.00000 -0.00000 -0.00000 -3.13593 D43 -1.01240 0.00000 -0.00000 -0.00000 -0.00000 -1.01240 D44 1.05493 -0.00000 -0.00000 -0.00000 -0.00000 1.05493 D45 1.04181 0.00000 -0.00000 0.00000 0.00000 1.04181 D46 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0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.11103 0.00000 0.00000 -0.00000 -0.00000 -3.11103 D102 0.01924 0.00000 0.00000 -0.00000 -0.00000 0.01924 D103 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D104 3.12895 -0.00000 -0.00000 -0.00000 -0.00000 3.12895 D105 -0.02424 -0.00000 -0.00000 0.00000 0.00000 -0.02424 D106 3.10847 -0.00000 -0.00000 0.00000 0.00000 3.10848 D107 -3.13342 0.00000 -0.00000 0.00000 0.00000 -3.13342 D108 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D109 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D110 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D111 0.01220 0.00000 0.00000 -0.00000 -0.00000 0.01220 D112 -3.12774 0.00000 0.00000 -0.00000 -0.00000 -3.12774 D113 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D114 -0.00177 -0.00000 -0.00000 0.00000 0.00000 -0.00177 D115 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D116 3.13816 -0.00000 -0.00000 0.00000 0.00000 3.13816 D117 -0.00055 -0.00000 -0.00000 0.00000 0.00000 -0.00055 D118 3.14123 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 D119 -3.14016 0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D120 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D121 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D122 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D123 -0.00727 0.00000 0.00000 -0.00000 -0.00000 -0.00727 D124 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.113049D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003750 7.876467 6.631068 2 9 0 -2.037001 10.798975 2.859976 3 9 0 2.342043 9.516958 -0.057544 4 8 0 1.068424 8.393989 4.422432 5 7 0 1.132576 11.116115 5.112522 6 7 0 2.111717 10.809741 5.992423 7 7 0 2.806449 12.409950 4.556648 8 7 0 -0.505596 7.375505 6.475064 9 7 0 3.789894 4.382678 12.017858 10 6 0 3.088165 11.611654 5.619861 11 6 0 1.571741 12.064835 4.262924 12 6 0 -0.112486 10.386954 5.120443 13 6 0 -0.073885 9.166362 4.164597 14 6 0 -1.363316 8.305001 4.347136 15 6 0 -1.347264 7.085100 3.417980 16 6 0 -1.492538 7.846452 5.774492 17 6 0 -2.215694 7.206426 8.006609 18 6 0 -0.890207 7.013104 7.750669 19 6 0 3.003244 4.831881 11.298734 20 6 0 0.112390 6.461248 8.677425 21 6 0 -0.129348 6.399477 10.053039 22 6 0 0.812284 5.864719 10.914079 23 6 0 2.024240 5.386545 10.408632 24 6 0 2.280166 5.453576 9.037264 25 6 0 1.330332 5.986999 8.182933 26 6 0 0.038767 9.658083 2.727439 27 6 0 1.154989 9.346301 1.957277 28 6 0 1.257113 9.832059 0.665132 29 6 0 0.283174 10.631328 0.093046 30 6 0 -0.835646 10.950735 0.852004 31 6 0 -0.934575 10.461741 2.140530 32 1 0 4.037407 11.627522 6.135730 33 1 0 0.962409 12.462191 3.463837 34 1 0 0.964550 8.014180 5.312974 35 1 0 -2.224909 8.931476 4.106371 36 1 0 -2.763571 6.975349 8.907142 37 1 0 -1.054942 6.790395 10.460674 38 1 0 0.620347 5.822200 11.979969 39 1 0 3.222290 5.085632 8.647631 40 1 0 1.524153 6.036177 7.118623 41 1 0 1.941957 8.734585 2.376180 42 1 0 0.407206 10.991256 -0.920818 43 1 0 -1.632897 11.572142 0.462402 44 1 0 -0.927987 11.056605 4.845643 45 1 0 -0.261609 10.050338 6.145823 46 1 0 -0.449655 6.493827 3.603966 47 1 0 -2.225883 6.459161 3.588495 48 1 0 -1.344628 7.399017 2.372629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867935 0.000000 3 F 8.718156 5.415858 0.000000 4 O 4.661385 4.227162 4.790966 0.000000 5 N 5.469049 3.901379 5.545241 2.808969 0.000000 6 N 5.931270 5.198480 6.190835 3.064178 1.351594 7 N 7.655985 5.378935 5.465880 4.377977 2.187431 8 N 2.552661 5.209051 7.441091 2.779954 4.304915 9 N 9.347603 12.609059 13.201229 9.010411 10.004209 10 C 7.217035 5.877477 6.097326 3.983284 2.080211 11 C 6.639703 4.073534 5.074592 3.708622 1.347127 12 C 4.116302 2.997204 5.795961 2.419437 1.442886 13 C 4.041215 2.867279 4.877099 1.402822 2.481058 14 C 2.844470 2.980839 5.882153 2.434532 3.836359 15 C 3.700560 3.818373 5.621760 2.925349 5.026944 16 C 1.737350 4.184285 7.176856 2.947269 4.245012 17 C 1.721076 6.279026 9.546837 5.004205 5.905280 18 C 2.542827 6.290217 8.813904 4.101248 5.280736 19 C 8.193937 11.498823 12.302528 7.982210 9.014445 20 C 3.987575 7.568254 9.518844 4.770162 5.951227 21 C 4.706758 8.644933 10.865098 6.092328 6.946066 22 C 6.078934 9.865794 11.664285 6.971678 7.831847 23 C 6.763904 10.137568 11.256205 6.767044 7.853141 24 C 6.291260 9.239594 9.961448 5.604553 6.984620 25 C 4.976208 7.926406 9.021621 4.472534 5.981168 26 C 5.260170 2.372344 3.616784 2.351836 3.001816 27 C 6.426495 3.621316 2.344723 2.644122 3.617777 28 C 7.587601 4.074734 1.341128 4.027525 4.630722 29 C 7.819134 3.614861 2.345941 4.936182 5.113867 30 C 6.895605 2.344832 3.602874 4.786480 4.696089 31 C 5.579432 1.358923 4.057138 3.673512 3.678866 32 H 7.993352 6.950934 6.759097 4.712323 3.121944 33 H 6.840368 3.482441 4.793528 4.180958 2.135191 34 H 4.183748 4.773007 5.744414 0.973709 3.112944 35 H 2.844948 2.253079 6.207901 3.351840 4.130096 36 H 2.459718 7.191400 10.625096 6.067071 6.835573 37 H 4.432076 8.648917 11.384488 6.598527 7.218021 38 H 6.779738 10.723995 12.708942 7.995701 8.686182 39 H 7.114693 9.685008 9.807729 5.782444 7.295932 40 H 4.911851 7.314515 8.017615 3.610597 5.475723 41 H 6.580308 4.508644 2.587507 2.250825 3.716766 42 H 8.852543 4.506166 2.581160 5.977736 6.078071 43 H 7.320498 2.551362 4.504917 5.751490 5.429495 44 H 4.196405 2.288921 6.091376 3.354741 2.078626 45 H 3.532778 3.809103 6.748723 2.735426 2.036503 46 H 4.195049 4.648385 5.508135 2.566139 5.113193 47 H 3.445443 4.404589 6.596187 3.910432 5.940466 48 H 4.595100 3.503798 4.897240 3.318808 5.240264 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344794 6.324207 0.000000 9 N 8.968238 11.003360 7.624356 0.000000 10 C 1.317314 1.359068 5.620626 9.679095 0.000000 11 C 2.204088 1.315250 5.585580 11.138885 2.084753 12 C 2.426144 3.595909 3.325410 9.942546 3.463159 13 C 3.289148 4.355558 2.954962 9.974273 4.253916 14 C 4.588740 5.855035 2.475424 10.038933 5.689416 15 C 5.697829 6.848644 3.184102 10.375519 6.709024 16 C 4.671106 6.386701 1.298710 8.881522 5.931568 17 C 5.980578 8.012541 2.301881 7.754403 7.296130 18 C 5.149507 7.279628 1.380734 6.857944 6.443170 19 C 8.042796 10.145028 6.484580 1.156607 8.844328 20 C 5.487798 7.721775 2.463365 5.385442 6.688094 21 C 6.400109 8.657656 3.727746 4.825811 7.561233 22 C 7.096793 9.339898 4.870743 3.504416 8.138528 23 C 6.994399 9.175282 5.082223 2.591311 7.925670 24 C 6.163435 8.291202 4.244896 3.508567 7.088965 25 C 5.354226 7.522179 2.866251 4.830108 6.426201 26 C 4.035289 4.310318 4.421673 11.323107 4.634800 27 C 4.397656 4.343960 5.201151 11.523696 4.720542 28 C 5.483269 4.918319 6.549589 12.845043 5.573962 29 C 6.178839 5.427168 7.207822 13.912004 6.274926 30 C 5.927118 5.396160 6.671582 13.755409 6.210118 31 C 4.923219 4.860906 5.338264 12.523468 5.441552 32 H 2.097042 2.149641 6.231666 9.335334 1.080478 33 H 3.231911 2.144166 6.090722 12.101425 3.144947 34 H 3.097225 4.825704 1.979820 8.131780 4.188763 35 H 5.088358 6.133277 3.314783 10.929823 6.140257 36 H 6.853217 8.915538 3.342691 7.703662 8.157472 37 H 6.793242 9.019272 4.065615 5.629774 7.990203 38 H 7.934133 10.162834 5.829621 3.481334 8.947562 39 H 6.406943 8.399685 4.884741 3.489234 7.195438 40 H 4.939683 6.988060 2.515521 5.645365 5.981501 41 H 4.172805 4.360057 4.963714 10.738525 4.484728 42 H 7.122584 6.145868 8.282870 14.917280 7.095979 43 H 6.721943 6.096930 7.418536 14.650038 6.992093 44 H 3.258196 3.982596 4.047705 10.873839 4.127586 45 H 2.496577 4.184044 2.706041 9.111413 3.733005 46 H 5.558099 6.819848 3.003946 9.655274 6.540042 47 H 6.597059 7.853253 3.483010 10.561985 7.675529 48 H 6.056588 6.863733 4.187422 11.335434 6.923906 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334501 1.550799 0.000000 14 C 4.770534 2.548942 1.561376 0.000000 15 C 5.833719 3.914754 2.551585 1.533541 0.000000 16 C 5.428573 2.964199 2.519227 1.504763 2.480708 17 C 7.208605 4.782175 4.815574 3.914736 4.671660 18 C 6.614041 4.348080 4.261785 3.671085 4.357325 19 C 10.191539 8.873437 8.896761 8.913705 9.279559 20 C 7.281326 5.302250 5.264784 4.932397 5.493773 21 C 8.277404 6.342772 6.506341 6.140930 6.780664 22 C 9.124477 7.407566 7.565822 7.335732 7.895853 23 C 9.087026 7.585158 7.594545 7.532241 7.944895 24 C 8.185654 6.738285 6.562714 6.588086 6.884510 25 C 7.236356 5.551592 5.312928 5.228978 5.574956 26 C 3.240397 2.506113 1.523123 2.533789 3.003027 27 C 3.588887 3.563014 2.532739 3.624581 3.675317 28 C 4.245984 4.693987 3.802757 4.770294 4.680463 29 C 4.593825 5.048860 4.341790 5.120547 5.127304 30 C 4.321007 4.365820 3.838950 4.415234 4.667881 31 C 3.654598 3.092137 2.552576 3.115198 3.633716 32 H 3.127005 4.448756 5.181254 6.588324 7.550791 33 H 1.080609 2.864674 3.525260 4.844733 5.852333 34 H 4.228368 2.612878 1.929933 2.537002 3.130284 35 H 4.925139 2.758458 2.164594 1.092145 2.157139 36 H 8.140427 5.745118 5.875941 4.952004 5.669998 37 H 8.551684 6.507037 6.800609 6.305908 7.054917 38 H 9.971381 8.272068 8.529093 8.267972 8.875476 39 H 8.405905 7.187892 6.900342 7.063029 7.226891 40 H 6.670982 5.059700 4.591084 4.600671 4.800004 41 H 3.845442 3.805527 2.729191 3.872213 3.824280 42 H 5.420322 6.093612 5.424310 6.172686 6.096014 43 H 4.995639 5.041197 4.682365 5.083113 5.380574 44 H 2.757667 1.090408 2.183193 2.830078 4.241093 45 H 3.311295 1.089473 2.177593 2.737742 4.172818 46 H 5.962918 4.191637 2.756438 2.160423 1.090824 47 H 6.804439 4.716023 3.505985 2.174094 1.092176 48 H 5.817927 4.242219 2.819476 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611647 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228846 0.000000 21 C 4.717837 3.031812 2.501270 3.717829 1.398058 22 C 5.971166 4.407064 3.771529 2.452554 2.418331 23 C 6.316179 5.201800 4.266669 1.434707 2.794143 24 C 5.532163 4.934317 3.760148 2.454301 2.417465 25 C 4.150512 3.753984 2.484056 3.720369 1.397432 26 C 3.861534 6.242024 5.752543 10.273630 6.754814 27 C 4.881606 7.248102 6.571911 10.538446 7.387214 28 C 6.132600 8.535316 7.922267 11.879573 8.767531 29 C 6.571721 8.977682 8.550295 12.907355 9.545171 30 C 5.856532 8.192237 7.943518 12.700851 9.071465 31 C 4.511845 6.830024 6.585494 11.448776 7.735055 32 H 6.708747 7.883372 6.941344 8.596909 6.968239 33 H 5.715850 7.639384 7.176466 11.125298 7.994708 34 H 2.505677 4.245243 3.222519 7.079027 3.802276 35 H 2.120441 4.264708 4.329259 9.791341 5.697326 36 H 3.491108 1.079132 2.201897 6.600783 2.930567 37 H 4.823593 2.746428 2.724127 4.583339 2.156613 38 H 6.860745 5.074131 4.646182 2.668897 3.401941 39 H 6.173059 5.871997 4.629505 2.672212 3.400688 40 H 3.766193 4.018017 2.680112 4.594711 2.145605 41 H 4.912541 7.164011 6.314251 9.796397 6.944138 42 H 7.637147 10.045073 9.628274 13.928201 10.617634 43 H 6.489898 8.735799 8.628745 13.577593 9.831270 44 H 3.389183 5.145267 4.979006 9.790003 6.073075 45 H 2.551507 3.920308 3.492199 8.027705 4.407998 46 H 2.761953 4.796869 4.202247 8.596164 5.104600 47 H 2.690902 4.480874 4.406197 9.457251 5.600422 48 H 3.434349 5.704172 5.410983 10.255220 6.538560 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019426 9.055884 9.010487 7.906683 6.701300 27 C 8.710605 9.615777 9.373402 8.157545 7.076330 28 C 10.091466 10.999027 10.737173 9.503176 8.444358 29 C 10.829598 11.836185 11.702580 10.525974 9.386832 30 C 10.289404 11.394235 11.422272 10.340479 9.114420 31 C 8.930744 10.057798 10.142668 9.109403 7.852628 32 H 7.748523 8.151315 7.826898 7.044459 6.582917 33 H 9.020311 9.952653 9.971080 9.050981 8.020807 34 H 5.125631 6.001312 5.830364 4.707215 3.532694 35 H 6.794501 8.060672 8.386912 7.530285 6.158574 36 H 2.929819 4.248298 5.263260 5.269915 4.273331 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146708 1.083867 2.151700 3.398587 3.866357 39 H 3.864562 3.398808 2.151046 1.083880 2.146605 40 H 3.387750 3.865442 3.390615 2.142933 1.082932 41 H 8.287170 9.077886 8.702667 7.432996 6.453037 42 H 11.907891 12.903886 12.742999 11.547176 10.429432 43 H 10.999883 12.156938 12.270442 11.237311 9.979036 44 H 7.031616 8.173747 8.474200 7.697782 6.475987 45 H 5.349076 6.434977 6.719197 5.995937 4.816100 46 H 6.457711 7.444866 7.324596 6.168855 4.938843 47 H 6.796274 7.952862 8.107300 7.141762 5.829105 48 H 7.839941 8.942188 8.942967 7.832064 6.550484 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383716 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611084 5.565229 6.393839 7.183363 7.219588 33 H 3.042765 3.466349 3.851908 3.895594 3.512715 34 H 3.200701 3.615455 4.999271 5.878893 5.635984 35 H 2.748389 4.026710 4.977716 5.028594 4.074109 36 H 7.296499 8.323289 9.605073 10.016842 9.187265 37 H 8.320022 9.150094 10.514275 11.136922 10.472968 38 H 10.033023 10.637645 12.021231 12.827328 12.339100 39 H 8.129625 8.196820 9.492670 10.610093 10.565892 40 H 5.882778 6.142694 7.491834 8.486116 8.306144 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166306 1.083303 44 H 2.716113 3.950517 4.873484 4.922901 3.996109 45 H 3.453902 4.477313 5.691409 6.104953 5.400440 46 H 3.319544 3.663751 4.763779 5.475628 5.252267 47 H 4.012875 4.735689 5.661604 5.993372 5.440164 48 H 2.672649 3.195703 3.950227 4.277157 3.896930 31 32 33 34 35 31 C 0.000000 32 H 6.483925 0.000000 33 H 3.058021 4.158281 0.000000 34 H 4.434145 4.814107 4.817065 0.000000 35 H 2.805567 7.113618 4.799770 3.531285 0.000000 36 H 7.828614 8.693488 8.580089 5.281676 5.211908 37 H 9.094948 8.248330 9.230098 5.663463 6.806630 38 H 10.988981 8.918138 10.804212 7.026527 8.930656 39 H 9.408743 7.054813 9.294751 4.979329 8.067560 40 H 7.100167 6.208515 7.413951 2.736059 5.613544 41 H 3.363486 5.185963 4.004692 3.177902 4.516093 42 H 3.384171 7.961035 4.658015 6.930641 6.036834 43 H 2.129966 8.021351 4.066498 6.552395 4.538955 44 H 2.769756 5.161919 2.731054 3.613370 2.597057 45 H 4.082219 4.579208 3.808977 2.518540 3.043971 46 H 4.256892 7.273127 6.134731 2.689267 3.057134 47 H 4.448003 8.510533 6.798317 3.945982 2.525973 48 H 3.098756 7.810729 5.669999 3.788978 2.475720 36 37 38 39 40 36 H 0.000000 37 H 2.316697 0.000000 38 H 4.714119 2.460132 0.000000 39 H 6.282429 4.948540 4.291517 0.000000 40 H 4.739770 4.288342 4.949277 2.474888 0.000000 41 H 8.239561 8.838570 10.122322 7.367849 5.472360 42 H 11.080169 12.219799 13.899456 11.591217 9.509626 43 H 9.681041 11.097954 13.068791 11.517188 9.215159 44 H 6.043326 7.053030 8.983036 8.205633 6.031925 45 H 4.831175 5.465762 7.258943 6.560861 4.499863 46 H 5.806010 6.889759 8.470739 6.395682 4.056868 47 H 5.370620 6.979088 8.883895 7.560690 5.167542 48 H 6.700206 8.116084 9.932194 8.098403 5.710665 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441464 5.919383 4.469394 0.000000 45 H 4.560385 7.160311 6.041324 1.774007 0.000000 46 H 3.499751 6.436983 6.087591 4.752842 4.375519 47 H 4.900832 6.914257 6.022182 4.939782 4.826474 48 H 3.547590 5.178793 4.598591 4.434787 4.737027 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338053 0.0735403 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1359030373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0947964419 Hartrees. 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-44707.chk" B after Tr= 0.000020 -0.000005 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000105 -0.000000376 -0.000000321 2 9 -0.000000117 -0.000000063 -0.000000126 3 9 0.000000292 0.000000340 0.000000191 4 8 0.000000135 0.000000038 0.000000139 5 7 -0.000000046 0.000000017 0.000000391 6 7 -0.000000383 0.000000033 0.000000135 7 7 -0.000000367 0.000000153 0.000000182 8 7 0.000000107 -0.000000132 0.000000094 9 7 -0.000000478 0.000000305 -0.000000130 10 6 -0.000000347 0.000000391 0.000000304 11 6 0.000000102 0.000000341 -0.000000026 12 6 -0.000000139 -0.000000126 0.000000010 13 6 0.000000006 -0.000000029 -0.000000077 14 6 0.000000159 0.000000016 -0.000000106 15 6 0.000000248 -0.000000123 -0.000000232 16 6 -0.000000191 -0.000000143 -0.000000158 17 6 -0.000000143 -0.000000236 -0.000000335 18 6 -0.000000058 -0.000000293 -0.000000028 19 6 0.000000046 -0.000000124 0.000000334 20 6 -0.000000046 -0.000000019 -0.000000115 21 6 -0.000000192 -0.000000241 -0.000000138 22 6 -0.000000060 -0.000000186 -0.000000095 23 6 -0.000000123 0.000000087 0.000000031 24 6 -0.000000021 0.000000036 0.000000172 25 6 0.000000048 -0.000000032 -0.000000070 26 6 0.000000111 -0.000000137 -0.000000074 27 6 0.000000202 0.000000264 0.000000075 28 6 0.000000217 0.000000269 0.000000158 29 6 0.000000227 0.000000084 0.000000083 30 6 0.000000202 0.000000018 -0.000000078 31 6 0.000000253 0.000000102 -0.000000180 32 1 -0.000000391 0.000000323 0.000000380 33 1 -0.000000156 0.000000094 0.000000298 34 1 0.000000081 -0.000000003 -0.000000006 35 1 0.000000042 -0.000000238 -0.000000092 36 1 -0.000000113 -0.000000350 -0.000000247 37 1 -0.000000245 -0.000000209 -0.000000165 38 1 -0.000000288 -0.000000165 -0.000000075 39 1 -0.000000024 0.000000188 0.000000145 40 1 0.000000071 0.000000062 0.000000113 41 1 0.000000233 0.000000264 0.000000113 42 1 0.000000302 0.000000183 0.000000107 43 1 0.000000143 -0.000000036 -0.000000055 44 1 -0.000000195 0.000000083 -0.000000066 45 1 -0.000000272 -0.000000172 0.000000102 46 1 0.000000361 -0.000000026 -0.000000075 47 1 0.000000335 -0.000000163 -0.000000283 48 1 0.000000365 -0.000000070 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000478 RMS 0.000000196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000467 RMS 0.000000066 Search for a local minimum. Step number 225 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 DE= 4.55D-13 DEPred=-1.11D-11 R=-4.09D-02 Trust test=-4.09D-02 RLast= 4.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00050 0.00155 0.00275 0.00341 0.00462 Eigenvalues --- 0.00777 0.00860 0.01024 0.01052 0.01308 Eigenvalues --- 0.01607 0.01673 0.01750 0.01830 0.01940 Eigenvalues --- 0.01953 0.02010 0.02079 0.02123 0.02158 Eigenvalues --- 0.02186 0.02205 0.02243 0.02334 0.02365 Eigenvalues --- 0.02406 0.02514 0.02614 0.02843 0.03049 Eigenvalues --- 0.03238 0.03331 0.04036 0.04184 0.04459 Eigenvalues --- 0.04625 0.04800 0.05008 0.05086 0.05471 Eigenvalues --- 0.05494 0.05827 0.06053 0.06411 0.06800 Eigenvalues --- 0.07598 0.07793 0.08678 0.08941 0.11354 Eigenvalues --- 0.11831 0.13007 0.13243 0.13590 0.14160 Eigenvalues --- 0.14399 0.14861 0.15122 0.15223 0.15450 Eigenvalues --- 0.15608 0.15713 0.15810 0.15990 0.16966 Eigenvalues --- 0.17395 0.17861 0.18542 0.19061 0.19601 Eigenvalues --- 0.20018 0.20948 0.21300 0.21711 0.22063 Eigenvalues --- 0.22139 0.22259 0.22649 0.22895 0.23127 Eigenvalues --- 0.23773 0.24090 0.24717 0.25184 0.26547 Eigenvalues --- 0.27676 0.28149 0.28677 0.28815 0.30262 Eigenvalues --- 0.30641 0.31534 0.32576 0.32805 0.33421 Eigenvalues --- 0.34034 0.34454 0.34720 0.35003 0.35195 Eigenvalues --- 0.35248 0.35403 0.35552 0.35594 0.35823 Eigenvalues --- 0.35888 0.36074 0.36412 0.37042 0.37192 Eigenvalues --- 0.37424 0.38020 0.38435 0.38965 0.39726 Eigenvalues --- 0.40293 0.41288 0.41660 0.42068 0.43575 Eigenvalues --- 0.44101 0.45458 0.46031 0.46494 0.47441 Eigenvalues --- 0.47976 0.48664 0.49180 0.50272 0.51151 Eigenvalues --- 0.51787 0.52264 0.53584 0.56368 0.57502 Eigenvalues --- 0.59912 0.63320 1.25194 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-3.18879801D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.96525628D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 -0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 0.00000 0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 -0.00000 0.00000 0.00000 0.00000 2.53436 R5 2.65095 0.00000 0.00000 0.00000 0.00000 2.65095 R6 1.84004 -0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55414 -0.00000 0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 0.00000 0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 0.00000 0.00000 0.00000 0.00000 2.48936 R11 2.56827 -0.00000 0.00000 -0.00000 -0.00000 2.56827 R12 2.48546 -0.00000 0.00000 0.00000 0.00000 2.48546 R13 2.45421 0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 -0.00000 0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 -0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.93059 0.00000 0.00000 0.00000 0.00000 2.93059 R19 2.06057 0.00000 0.00000 0.00000 0.00000 2.06057 R20 2.05881 0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95057 0.00000 0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 0.00000 0.00000 0.00000 0.00000 2.87829 R23 2.89797 0.00000 0.00000 0.00000 0.00000 2.89797 R24 2.84359 0.00000 0.00000 0.00000 0.00000 2.84359 R25 2.06386 -0.00000 0.00000 0.00000 0.00000 2.06386 R26 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 -0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 -0.00000 0.00000 0.00000 0.00000 2.57710 R30 2.03926 0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78286 -0.00000 0.00000 -0.00000 -0.00000 2.78286 R32 2.71120 -0.00000 0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 -0.00000 0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 0.00000 -0.00000 -0.00000 2.63929 R40 2.61617 -0.00000 0.00000 0.00000 0.00000 2.61617 R41 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R42 2.04644 -0.00000 0.00000 0.00000 0.00000 2.04645 R43 2.62958 -0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63054 0.00000 0.00000 0.00000 0.00000 2.63054 R45 2.61577 -0.00000 0.00000 0.00000 0.00000 2.61577 R46 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 -0.00000 0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R51 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 0.00000 0.00000 0.00000 0.00000 1.55983 A2 1.87129 0.00000 0.00000 0.00000 0.00000 1.87129 A3 1.91139 0.00000 0.00000 0.00000 0.00000 1.91139 A4 2.10248 0.00000 0.00000 0.00000 0.00000 2.10248 A5 2.26616 -0.00000 0.00000 -0.00000 -0.00000 2.26615 A6 1.78736 -0.00000 0.00000 -0.00000 -0.00000 1.78736 A7 1.78766 -0.00000 0.00000 0.00000 0.00000 1.78767 A8 1.96260 0.00000 0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 0.00000 0.00000 0.00000 0.00000 2.00995 A10 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 -0.00000 0.00000 0.00000 0.00000 2.14956 A12 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 -0.00000 0.00000 -0.00000 -0.00000 2.14303 A14 2.21180 0.00000 0.00000 0.00000 0.00000 2.21180 A15 1.95291 0.00000 0.00000 0.00000 0.00000 1.95291 A16 1.91093 -0.00000 0.00000 0.00000 0.00000 1.91093 A17 1.85398 0.00000 0.00000 0.00000 0.00000 1.85398 A18 1.92479 0.00000 0.00000 0.00000 0.00000 1.92479 A19 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.90135 0.00000 0.00000 -0.00000 -0.00000 1.90135 A21 1.91807 0.00000 0.00000 -0.00000 -0.00000 1.91807 A22 1.92542 -0.00000 0.00000 -0.00000 -0.00000 1.92542 A23 1.86601 -0.00000 0.00000 0.00000 0.00000 1.86601 A24 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A25 1.90637 -0.00000 0.00000 0.00000 0.00000 1.90637 A26 1.92782 0.00000 0.00000 0.00000 0.00000 1.92783 A27 1.93838 -0.00000 0.00000 0.00000 0.00000 1.93838 A28 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A29 1.88523 0.00000 0.00000 -0.00000 -0.00000 1.88523 A30 1.91050 -0.00000 0.00000 0.00000 0.00000 1.91051 A31 1.90815 0.00000 0.00000 0.00000 0.00000 1.90815 A32 1.89248 -0.00000 0.00000 -0.00000 -0.00000 1.89248 A33 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A34 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A35 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A36 1.90149 0.00000 0.00000 -0.00000 -0.00000 1.90149 A37 1.89358 0.00000 0.00000 0.00000 0.00000 1.89358 A38 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A39 1.98376 -0.00000 0.00000 -0.00000 -0.00000 1.98376 A40 2.13780 -0.00000 0.00000 -0.00000 -0.00000 2.13780 A41 2.16148 0.00000 0.00000 0.00000 0.00000 2.16148 A42 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A43 2.11514 0.00000 0.00000 0.00000 0.00000 2.11514 A44 2.23918 -0.00000 0.00000 -0.00000 -0.00000 2.23918 A45 1.98988 -0.00000 0.00000 0.00000 0.00000 1.98988 A46 2.08302 -0.00000 0.00000 0.00000 0.00000 2.08302 A47 2.21023 0.00000 0.00000 -0.00000 -0.00000 2.21023 A48 2.11537 -0.00000 0.00000 -0.00000 -0.00000 2.11537 A49 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A50 2.07588 -0.00000 0.00000 0.00000 0.00000 2.07588 A51 2.10804 -0.00000 0.00000 -0.00000 -0.00000 2.10804 A52 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A53 2.07874 0.00000 0.00000 0.00000 0.00000 2.07874 A54 2.09142 0.00000 0.00000 -0.00000 -0.00000 2.09142 A55 2.10213 -0.00000 0.00000 0.00000 0.00000 2.10213 A56 2.08960 -0.00000 0.00000 -0.00000 -0.00000 2.08959 A57 2.09402 -0.00000 0.00000 0.00000 0.00000 2.09402 A58 2.09750 0.00000 0.00000 -0.00000 -0.00000 2.09750 A59 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A60 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A61 2.08973 0.00000 0.00000 -0.00000 -0.00000 2.08973 A62 2.10055 -0.00000 0.00000 0.00000 0.00000 2.10055 A63 2.10640 -0.00000 0.00000 -0.00000 -0.00000 2.10640 A64 2.08099 0.00000 0.00000 -0.00000 -0.00000 2.08099 A65 2.09578 0.00000 0.00000 0.00000 0.00000 2.09578 A66 2.10508 -0.00000 0.00000 -0.00000 -0.00000 2.10508 A67 2.13234 0.00000 0.00000 0.00000 0.00000 2.13234 A68 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 A69 2.09118 0.00000 0.00000 0.00000 0.00000 2.09118 A70 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10194 -0.00000 0.00000 -0.00000 -0.00000 2.10194 A72 2.07174 -0.00000 0.00000 0.00000 0.00000 2.07174 A73 2.07411 -0.00000 0.00000 -0.00000 -0.00000 2.07411 A74 2.13734 0.00000 0.00000 -0.00000 -0.00000 2.13734 A75 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 A76 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A77 2.12621 0.00000 0.00000 0.00000 0.00000 2.12621 A78 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A79 2.12719 0.00000 0.00000 -0.00000 -0.00000 2.12719 A80 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A81 2.07980 0.00000 0.00000 -0.00000 -0.00000 2.07980 A82 2.05327 -0.00000 0.00000 -0.00000 -0.00000 2.05327 A83 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A84 3.13950 -0.00000 0.00000 0.00000 0.00000 3.13950 A85 3.14453 -0.00000 0.00000 0.00001 0.00001 3.14454 D1 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D2 3.12333 -0.00000 0.00000 0.00001 0.00001 3.12334 D3 0.00786 -0.00000 0.00000 0.00000 0.00000 0.00786 D4 -3.11157 -0.00000 0.00000 0.00000 0.00000 -3.11157 D5 1.15827 0.00000 0.00000 0.00001 0.00001 1.15829 D6 -0.96101 0.00000 0.00000 0.00002 0.00002 -0.96100 D7 -3.05787 -0.00000 0.00000 0.00001 0.00001 -3.05786 D8 0.00897 0.00000 0.00000 0.00000 0.00000 0.00897 D9 3.07335 0.00000 0.00000 0.00000 0.00000 3.07335 D10 -0.01111 -0.00000 0.00000 0.00000 0.00000 -0.01111 D11 3.13155 0.00000 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0.00000 0.00000 0.00936 D84 -3.13739 -0.00000 0.00000 0.00001 0.00001 -3.13738 D85 0.00666 0.00000 0.00000 0.00000 0.00000 0.00667 D86 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D87 -3.11430 0.00000 0.00000 0.00000 0.00000 -3.11429 D88 0.01749 0.00000 0.00000 0.00000 0.00000 0.01749 D89 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D90 0.00250 0.00000 0.00000 0.00000 0.00000 0.00251 D91 0.00926 0.00000 0.00000 0.00000 0.00000 0.00926 D92 -3.12936 -0.00000 0.00000 0.00000 0.00000 -3.12935 D93 3.13895 -0.00000 0.00000 -0.00001 -0.00001 3.13895 D94 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D95 -0.00562 -0.00000 0.00000 -0.00000 -0.00000 -0.00563 D96 3.13755 0.00000 0.00000 -0.00000 -0.00000 3.13755 D97 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D98 -3.13678 0.00000 0.00000 -0.00000 -0.00000 -3.13678 D99 3.13962 -0.00000 0.00000 0.00000 0.00000 3.13962 D100 0.00323 0.00000 0.00000 -0.00000 -0.00000 0.00322 D101 -3.11103 -0.00000 0.00000 0.00000 0.00000 -3.11103 D102 0.01924 0.00000 0.00000 0.00000 0.00000 0.01925 D103 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D104 3.12895 -0.00000 0.00000 -0.00000 -0.00000 3.12895 D105 -0.02424 -0.00000 0.00000 -0.00001 -0.00001 -0.02425 D106 3.10848 0.00000 0.00000 -0.00001 -0.00001 3.10847 D107 -3.13342 0.00000 0.00000 0.00000 0.00000 -3.13342 D108 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D109 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D110 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D111 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D112 -3.12774 0.00000 0.00000 0.00000 0.00000 -3.12774 D113 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D114 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00177 D115 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D116 3.13816 0.00000 0.00000 -0.00000 -0.00000 3.13816 D117 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D121 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D122 0.00165 -0.00000 0.00000 0.00000 0.00000 0.00166 D123 -0.00727 0.00000 0.00000 -0.00000 -0.00000 -0.00727 D124 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-9.029702D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003731 7.876495 6.631080 2 9 0 -2.037021 10.798947 2.859945 3 9 0 2.342064 9.516982 -0.057537 4 8 0 1.068428 8.394008 4.422435 5 7 0 1.132552 11.116129 5.112529 6 7 0 2.111672 10.809772 5.992458 7 7 0 2.806430 12.409967 4.556679 8 7 0 -0.505584 7.375501 6.475061 9 7 0 3.789871 4.382599 12.017845 10 6 0 3.088124 11.611686 5.619911 11 6 0 1.571731 12.064842 4.262930 12 6 0 -0.112508 10.386964 5.120431 13 6 0 -0.073890 9.166367 4.164590 14 6 0 -1.363310 8.304992 4.347132 15 6 0 -1.347246 7.085089 3.417978 16 6 0 -1.492528 7.846450 5.774492 17 6 0 -2.215672 7.206459 8.006622 18 6 0 -0.890189 7.013117 7.750672 19 6 0 3.003233 4.831827 11.298725 20 6 0 0.112406 6.461253 8.677425 21 6 0 -0.129304 6.399547 10.053047 22 6 0 0.812320 5.864770 10.914085 23 6 0 2.024239 5.386515 10.408627 24 6 0 2.280139 5.453487 9.037252 25 6 0 1.330312 5.986926 8.182923 26 6 0 0.038764 9.658083 2.727429 27 6 0 1.154997 9.346316 1.957277 28 6 0 1.257124 9.832071 0.665130 29 6 0 0.283179 10.631325 0.093035 30 6 0 -0.835650 10.950719 0.851984 31 6 0 -0.934585 10.461726 2.140509 32 1 0 4.037354 11.627565 6.135802 33 1 0 0.962416 12.462183 3.463822 34 1 0 0.964549 8.014193 5.312974 35 1 0 -2.224911 8.931456 4.106368 36 1 0 -2.763543 6.975397 8.907163 37 1 0 -1.054867 6.790530 10.460688 38 1 0 0.620406 5.822299 11.979981 39 1 0 3.222236 5.085482 8.647611 40 1 0 1.524111 6.036059 7.118606 41 1 0 1.941971 8.734612 2.376188 42 1 0 0.407216 10.991253 -0.920829 43 1 0 -1.632906 11.572115 0.462374 44 1 0 -0.928006 11.056613 4.845617 45 1 0 -0.261649 10.050351 6.145810 46 1 0 -0.449620 6.493838 3.603951 47 1 0 -2.225847 6.459128 3.588509 48 1 0 -1.344635 7.399004 2.372626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867928 0.000000 3 F 8.718161 5.415858 0.000000 4 O 4.661374 4.227164 4.790968 0.000000 5 N 5.469010 3.901402 5.545248 2.808965 0.000000 6 N 5.931214 5.198501 6.190866 3.064187 1.351593 7 N 7.655945 5.378969 5.465893 4.377967 2.187431 8 N 2.552661 5.209065 7.441094 2.779954 4.304913 9 N 9.347598 12.609098 13.201246 9.010434 10.004257 10 C 7.216982 5.877505 6.097360 3.983287 2.080210 11 C 6.639672 4.073567 5.074587 3.708608 1.347128 12 C 4.116271 2.997212 5.795960 2.419438 1.442886 13 C 4.041202 2.867281 4.877101 1.402822 2.481061 14 C 2.844470 2.980843 5.882162 2.434531 3.836359 15 C 3.700580 3.818368 5.621771 2.925352 5.026946 16 C 1.737350 4.184292 7.176860 2.947264 4.245001 17 C 1.721076 6.279027 9.546839 5.004196 5.905244 18 C 2.542827 6.290226 8.813905 4.101244 5.280718 19 C 8.193933 11.498856 12.302541 7.982228 9.014483 20 C 3.987574 7.568270 9.518845 4.770164 5.951223 21 C 4.706758 8.644931 10.865080 6.092309 6.946016 22 C 6.078932 9.865801 11.664273 6.971668 7.831818 23 C 6.763900 10.137596 11.256214 6.767059 7.853167 24 C 6.291257 9.239639 9.961476 5.604591 6.984692 25 C 4.976205 7.926448 9.021647 4.472571 5.981233 26 C 5.260164 2.372344 3.616785 2.351837 3.001829 27 C 6.426494 3.621315 2.344724 2.644123 3.617784 28 C 7.587603 4.074733 1.341128 4.027527 4.630733 29 C 7.819137 3.614860 2.345941 4.936184 5.113883 30 C 6.895606 2.344831 3.602874 4.786482 4.696108 31 C 5.579428 1.358923 4.057139 3.673514 3.678886 32 H 7.993292 6.950962 6.759143 4.712328 3.121943 33 H 6.840350 3.482477 4.793495 4.180936 2.135192 34 H 4.183732 4.773011 5.744415 0.973709 3.112942 35 H 2.844939 2.253086 6.207914 3.351839 4.130099 36 H 2.459720 7.191399 10.625099 6.067062 6.835530 37 H 4.432075 8.648892 11.384452 6.598486 7.217923 38 H 6.779736 10.723992 12.708919 7.995680 8.686128 39 H 7.114690 9.685069 9.807777 5.782504 7.296046 40 H 4.911847 7.314572 8.017662 3.610666 5.475835 41 H 6.580307 4.508644 2.587507 2.250826 3.716765 42 H 8.852548 4.506165 2.581160 5.977738 6.078085 43 H 7.320499 2.551361 4.504916 5.751491 5.429515 44 H 4.196387 2.288930 6.091366 3.354742 2.078626 45 H 3.532727 3.809101 6.748726 2.735433 2.036503 46 H 4.195085 4.648371 5.508121 2.566131 5.113184 47 H 3.445472 4.404599 6.596206 3.910427 5.940467 48 H 4.595109 3.503783 4.897273 3.318829 5.240281 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344784 6.324197 0.000000 9 N 8.968288 11.003399 7.624359 0.000000 10 C 1.317314 1.359067 5.620612 9.679139 0.000000 11 C 2.204088 1.315250 5.585578 11.138928 2.084753 12 C 2.426144 3.595908 3.325424 9.942600 3.463159 13 C 3.289158 4.355561 2.954968 9.974302 4.253925 14 C 4.588738 5.855037 2.475425 10.038939 5.689416 15 C 5.697835 6.848649 3.184100 10.375507 6.709031 16 C 4.671085 6.386688 1.298711 8.881524 5.931548 17 C 5.980521 8.012498 2.301881 7.754396 7.296073 18 C 5.149473 7.279600 1.380734 6.857941 6.443133 19 C 8.042834 10.145054 6.484582 1.156607 8.844356 20 C 5.487780 7.721756 2.463365 5.385440 6.688068 21 C 6.400034 8.657583 3.727741 4.825810 7.561146 22 C 7.096744 9.339844 4.870740 3.504416 8.138465 23 C 6.994419 9.175292 5.082225 2.591310 7.925680 24 C 6.163517 8.291268 4.244904 3.508565 7.089039 25 C 5.354298 7.522235 2.866260 4.830106 6.426264 26 C 4.035313 4.310337 4.421679 11.323135 4.634827 27 C 4.397682 4.343970 5.201155 11.523718 4.720568 28 C 5.483299 4.918338 6.549593 12.845065 5.573997 29 C 6.178869 5.427199 7.207829 13.912030 6.274965 30 C 5.927145 5.396195 6.671591 13.755440 6.210154 31 C 4.923244 4.860938 5.338274 12.523500 5.441584 32 H 2.097042 2.149640 6.231647 9.335375 1.080478 33 H 3.231912 2.144167 6.090724 12.101467 3.144948 34 H 3.097233 4.825695 1.979814 8.131803 4.188764 35 H 5.088355 6.133287 3.314784 10.929830 6.140259 36 H 6.853149 8.915484 3.342691 7.703648 8.157402 37 H 6.793111 9.019147 4.065603 5.629775 7.990060 38 H 7.934052 10.162749 5.829616 3.481334 8.947465 39 H 6.407081 8.399803 4.884752 3.489231 7.195575 40 H 4.939815 6.988169 2.515535 5.645365 5.981625 41 H 4.172828 4.360053 4.963715 10.738543 4.484747 42 H 7.122615 6.145899 8.282878 14.917304 7.096019 43 H 6.721969 6.096970 7.418547 14.650071 6.992130 44 H 3.258193 3.982596 4.047730 10.873900 4.127583 45 H 2.496575 4.184044 2.706055 9.111478 3.733003 46 H 5.558099 6.819834 3.003954 9.655270 6.540038 47 H 6.597056 7.853257 3.482992 10.561939 7.675529 48 H 6.056614 6.863759 4.187426 11.335436 6.923937 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334501 1.550800 0.000000 14 C 4.770537 2.548942 1.561376 0.000000 15 C 5.833722 3.914755 2.551585 1.533542 0.000000 16 C 5.428566 2.964196 2.519225 1.504763 2.480713 17 C 7.208574 4.782156 4.815567 3.914737 4.671676 18 C 6.614025 4.348080 4.261785 3.671085 4.357330 19 C 10.191571 8.873483 8.896786 8.913709 9.279549 20 C 7.281319 5.302264 5.264792 4.932398 5.493773 21 C 8.277351 6.342750 6.506327 6.140925 6.780671 22 C 9.124444 7.407562 7.565818 7.335729 7.895855 23 C 9.087046 7.585196 7.594565 7.532245 7.944888 24 C 8.185720 6.738356 6.562755 6.588097 6.884496 25 C 7.236415 5.551660 5.312968 5.228988 5.574942 26 C 3.240408 2.506115 1.523124 2.533793 3.003028 27 C 3.588883 3.563013 2.532740 3.624587 3.675325 28 C 4.245987 4.693986 3.802759 4.770302 4.680472 29 C 4.593839 5.048861 4.341792 5.120556 5.127311 30 C 4.321030 4.365822 3.838952 4.415242 4.667885 31 C 3.654623 3.092141 2.552579 3.115204 3.633717 32 H 3.127005 4.448755 5.181264 6.588323 7.550800 33 H 1.080610 2.864673 3.525253 4.844737 5.852331 34 H 4.228359 2.612885 1.929934 2.536994 3.130278 35 H 4.925150 2.758455 2.164594 1.092145 2.157139 36 H 8.140390 5.745095 5.875933 4.952005 5.670017 37 H 8.551585 6.506975 6.800571 6.305894 7.054929 38 H 9.971321 8.272046 8.529078 8.267966 8.875482 39 H 8.406014 7.187992 6.900402 7.063044 7.226871 40 H 6.671085 5.059802 4.591149 4.600688 4.799980 41 H 3.845426 3.805525 2.729191 3.872218 3.824291 42 H 5.420336 6.093612 5.424312 6.172696 6.096023 43 H 4.995669 5.041200 4.682367 5.083121 5.380576 44 H 2.757669 1.090408 2.183195 2.830087 4.241099 45 H 3.311297 1.089473 2.177593 2.737732 4.172813 46 H 5.962902 4.191633 2.756429 2.160423 1.090824 47 H 6.804445 4.716025 3.505985 2.174096 1.092176 48 H 5.817945 4.242226 2.819486 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432064 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734143 6.611640 5.701354 0.000000 20 C 3.594664 2.534809 1.472624 4.228844 0.000000 21 C 4.717833 3.031814 2.501269 3.717828 1.398058 22 C 5.971164 4.407063 3.771528 2.452553 2.418330 23 C 6.316181 5.201795 4.266667 1.434706 2.794142 24 C 5.532168 4.934311 3.760148 2.454300 2.417464 25 C 4.150517 3.753978 2.484056 3.720369 1.397431 26 C 3.861536 6.242021 5.752545 10.273653 6.754821 27 C 4.881609 7.248101 6.571912 10.538464 7.387217 28 C 6.132605 8.535318 7.922270 11.879591 8.767535 29 C 6.571728 8.977685 8.550300 12.907376 9.545178 30 C 5.856540 8.192240 7.943524 12.700877 9.071475 31 C 4.511851 6.830025 6.585500 11.448803 7.735066 32 H 6.708723 7.883304 6.941298 8.596932 6.968203 33 H 5.715849 7.639366 7.176458 11.125330 7.994707 34 H 2.505665 4.245230 3.222511 7.079047 3.802276 35 H 2.120439 4.264702 4.329256 9.791346 5.697326 36 H 3.491109 1.079132 2.201897 6.600770 2.930564 37 H 4.823583 2.746435 2.724124 4.583339 2.156612 38 H 6.860741 5.074132 4.646181 2.668897 3.401940 39 H 6.173067 5.871989 4.629505 2.672210 3.400688 40 H 3.766201 4.018008 2.680111 4.594711 2.145605 41 H 4.912543 7.164010 6.314250 9.796411 6.944139 42 H 7.637154 10.045078 9.628279 13.928221 10.617641 43 H 6.489906 8.735803 8.628753 13.577620 9.831281 44 H 3.389194 5.145262 4.979019 9.790056 6.073100 45 H 2.551494 3.920275 3.492197 8.027763 4.408018 46 H 2.761967 4.796904 4.202267 8.596163 5.104613 47 H 2.690900 4.480886 4.406188 9.457210 5.600402 48 H 3.434351 5.704182 5.410989 10.255223 6.538565 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406328 1.397484 0.000000 24 C 2.780698 2.417881 1.396653 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019413 9.055880 9.010505 7.906722 6.701336 27 C 8.710589 9.615768 9.373415 8.157579 7.076362 28 C 10.091451 10.999018 10.737186 9.503209 8.444389 29 C 10.829586 11.836180 11.702596 10.526009 9.386864 30 C 10.289395 11.394234 11.422292 10.340518 9.114456 31 C 8.930736 10.057799 10.142691 9.109444 7.852666 32 H 7.748420 8.151236 7.826900 7.044534 6.582978 33 H 9.020271 9.952628 9.971101 9.051040 8.020861 34 H 5.125611 6.001303 5.830379 4.707254 3.532733 35 H 6.794493 8.060667 8.386916 7.530296 6.158585 36 H 2.929824 4.248297 5.263250 5.269901 4.273318 37 H 1.084300 2.132836 3.384503 3.864728 3.394566 38 H 2.146707 1.083867 2.151699 3.398586 3.866357 39 H 3.864561 3.398807 2.151045 1.083880 2.146605 40 H 3.387750 3.865443 3.390615 2.142935 1.082932 41 H 8.287151 9.077874 8.702678 7.433028 6.453067 42 H 11.907879 12.903881 12.743015 11.547210 10.429463 43 H 10.999877 12.156940 12.270465 11.237351 9.979072 44 H 7.031608 8.173755 8.474246 7.697858 6.476059 45 H 5.349055 6.434979 6.719246 5.996022 4.816181 46 H 6.457734 7.444883 7.324600 6.168847 4.938836 47 H 6.796271 7.952848 8.107265 7.141710 5.829055 48 H 7.839950 8.942195 8.942971 7.832066 6.550485 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401614 1.384208 0.000000 29 C 2.819037 2.426255 1.383715 0.000000 30 C 2.439837 2.785401 2.380334 1.389171 0.000000 31 C 1.392022 2.375725 2.716026 2.388276 1.381738 32 H 5.611113 5.565262 6.393882 7.183408 7.219628 33 H 3.042760 3.466322 3.851885 3.895588 3.512729 34 H 3.200702 3.615456 4.999273 5.878895 5.635986 35 H 2.748396 4.026720 4.977729 5.028609 4.074123 36 H 7.296495 8.323288 9.605074 10.016845 9.187267 37 H 8.319987 9.150057 10.514239 11.136890 10.472938 38 H 10.033009 10.637625 12.021211 12.827312 12.339088 39 H 8.129682 8.196874 9.492722 10.610146 10.565948 40 H 5.882835 6.142748 7.491885 8.486167 8.306197 41 H 2.144380 1.081200 2.145029 3.400279 3.866459 42 H 3.901651 3.398307 2.140400 1.082983 2.165462 43 H 3.404185 3.867987 3.379517 2.166306 1.083303 44 H 2.716110 3.950509 4.873476 4.922893 3.996104 45 H 3.453904 4.477315 5.691411 6.104953 5.400438 46 H 3.319526 3.663736 4.763763 5.475612 5.252250 47 H 4.012883 4.735702 5.661623 5.993394 5.440185 48 H 2.672661 3.195732 3.950254 4.277174 3.896935 31 32 33 34 35 31 C 0.000000 32 H 6.483959 0.000000 33 H 3.058038 4.158282 0.000000 34 H 4.434147 4.814108 4.817051 0.000000 35 H 2.805578 7.113618 4.799786 3.531278 0.000000 36 H 7.828613 8.693406 8.580067 5.281663 5.211903 37 H 9.094918 8.248168 9.230017 5.663422 6.806611 38 H 10.988971 8.918020 10.804165 7.026508 8.930647 39 H 9.408802 7.054960 9.294847 4.979388 8.067578 40 H 7.100223 6.208642 7.414042 2.736134 5.613562 41 H 3.363486 5.185991 4.004654 3.177903 4.516101 42 H 3.384172 7.961083 4.658009 6.930643 6.036850 43 H 2.129965 8.021391 4.066523 6.552397 4.538969 44 H 2.769755 5.161915 2.731059 3.613379 2.597064 45 H 4.082218 4.579206 3.808979 2.518554 3.043952 46 H 4.256876 7.273126 6.134706 2.689258 3.057133 47 H 4.448017 8.510531 6.798326 3.945964 2.525983 48 H 3.098756 7.810764 5.670007 3.788988 2.475713 36 37 38 39 40 36 H 0.000000 37 H 2.316719 0.000000 38 H 4.714122 2.460134 0.000000 39 H 6.282412 4.948540 4.291515 0.000000 40 H 4.739755 4.288341 4.949277 2.474890 0.000000 41 H 8.239559 8.838531 10.122299 7.367902 5.472415 42 H 11.080173 12.219767 13.899440 11.591269 9.509675 43 H 9.681044 11.097927 13.068782 11.517245 9.215210 44 H 6.043317 7.052984 8.983027 8.205734 6.032025 45 H 4.831138 5.465694 7.258925 6.560975 4.499979 46 H 5.806049 6.889789 8.470761 6.395663 4.056843 47 H 5.370637 6.979103 8.883890 7.560623 5.167472 48 H 6.700218 8.116092 9.932202 8.098403 5.710661 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949126 2.532340 0.000000 44 H 4.441456 5.919374 4.469390 0.000000 45 H 4.560390 7.160311 6.041321 1.774006 0.000000 46 H 3.499739 6.436967 6.087575 4.752841 4.375519 47 H 4.900842 6.914283 6.022203 4.939796 4.826464 48 H 3.547625 5.178811 4.598589 4.434790 4.737026 46 47 48 46 H 0.000000 47 H 1.776633 0.000000 48 H 1.771028 1.771516 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338057 0.0735399 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1344132727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0933067548 Hartrees. 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-44707.chk" B after Tr= 0.000013 0.000018 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000482 -0.000000338 2 9 -0.000000389 -0.000000059 0.000000304 3 9 0.000000211 0.000000361 0.000000327 4 8 -0.000000180 0.000000392 -0.000000080 5 7 -0.000000791 0.000000664 -0.000000815 6 7 -0.000000087 0.000000126 0.000000245 7 7 -0.000000652 0.000000448 0.000000200 8 7 -0.000000213 -0.000000304 -0.000000671 9 7 -0.000000174 0.000000442 0.000000075 10 6 -0.000000229 0.000000051 0.000000132 11 6 0.000000177 -0.000000632 0.000000528 12 6 -0.000000568 -0.000000601 -0.000000026 13 6 0.000000801 0.000000265 0.000000001 14 6 -0.000000572 0.000000461 -0.000000320 15 6 0.000000363 -0.000000235 0.000000115 16 6 0.000000167 -0.000000296 0.000000255 17 6 0.000000110 -0.000000177 -0.000000435 18 6 -0.000000270 -0.000000027 0.000000242 19 6 -0.000000065 -0.000000461 0.000000393 20 6 -0.000000305 0.000000000 -0.000000050 21 6 -0.000000647 -0.000000437 -0.000000389 22 6 -0.000000281 0.000000097 0.000000231 23 6 0.000000152 0.000000065 0.000000033 24 6 -0.000000139 0.000000003 -0.000000561 25 6 0.000000445 0.000000351 0.000000137 26 6 0.000000434 0.000000134 0.000000055 27 6 -0.000000072 0.000000223 -0.000000368 28 6 0.000000291 0.000000135 0.000000694 29 6 0.000000539 0.000000032 0.000000043 30 6 0.000000054 0.000000011 -0.000000279 31 6 0.000000664 -0.000000316 0.000000175 32 1 -0.000000174 0.000000412 0.000000498 33 1 -0.000000022 0.000000088 0.000000542 34 1 0.000000294 -0.000000053 0.000000099 35 1 0.000000129 -0.000000249 -0.000000352 36 1 -0.000000120 -0.000000437 -0.000000335 37 1 -0.000000158 -0.000000269 -0.000000145 38 1 -0.000000350 -0.000000177 0.000000121 39 1 0.000000041 0.000000170 0.000000098 40 1 0.000000061 -0.000000081 0.000000026 41 1 0.000000252 0.000000190 0.000000189 42 1 0.000000197 0.000000160 0.000000134 43 1 0.000000006 0.000000073 -0.000000070 44 1 -0.000000206 -0.000000036 -0.000000228 45 1 -0.000000024 -0.000000049 0.000000050 46 1 0.000000324 -0.000000020 -0.000000134 47 1 0.000000271 0.000000041 -0.000000208 48 1 0.000000543 0.000000005 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000815 RMS 0.000000318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000834 RMS 0.000000193 Search for a local minimum. Step number 226 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 DE= 5.87D-11 DEPred=-9.03D-12 R=-6.50D+00 Trust test=-6.50D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00009 0.00230 0.00320 0.00406 0.00454 Eigenvalues --- 0.00666 0.00724 0.00935 0.01134 0.01459 Eigenvalues --- 0.01478 0.01633 0.01711 0.01830 0.01887 Eigenvalues --- 0.01928 0.02010 0.02059 0.02081 0.02145 Eigenvalues --- 0.02169 0.02196 0.02230 0.02280 0.02366 Eigenvalues --- 0.02388 0.02482 0.02546 0.02599 0.02861 Eigenvalues --- 0.03002 0.03184 0.03809 0.04207 0.04426 Eigenvalues --- 0.04620 0.04779 0.04874 0.05366 0.05501 Eigenvalues --- 0.05554 0.05667 0.05813 0.06179 0.07020 Eigenvalues --- 0.07523 0.07856 0.08740 0.09173 0.11504 Eigenvalues --- 0.11630 0.12454 0.12854 0.13896 0.14344 Eigenvalues --- 0.14425 0.14773 0.15104 0.15273 0.15483 Eigenvalues --- 0.15609 0.15676 0.15852 0.16136 0.16731 Eigenvalues --- 0.17517 0.17848 0.18879 0.19280 0.19974 Eigenvalues --- 0.20428 0.20908 0.21345 0.21721 0.21931 Eigenvalues --- 0.22193 0.22469 0.22592 0.22859 0.23047 Eigenvalues --- 0.23726 0.24309 0.24975 0.25363 0.25807 Eigenvalues --- 0.27272 0.27613 0.28639 0.28871 0.30161 Eigenvalues --- 0.30856 0.31336 0.32403 0.32792 0.33253 Eigenvalues --- 0.33871 0.34433 0.34569 0.35060 0.35322 Eigenvalues --- 0.35410 0.35471 0.35568 0.35842 0.35897 Eigenvalues --- 0.35945 0.36123 0.36608 0.36997 0.37118 Eigenvalues --- 0.37437 0.37866 0.38209 0.39061 0.40075 Eigenvalues --- 0.41028 0.41330 0.41953 0.42710 0.43774 Eigenvalues --- 0.44599 0.45186 0.46104 0.46573 0.47531 Eigenvalues --- 0.47940 0.48548 0.49138 0.50279 0.51175 Eigenvalues --- 0.51458 0.52195 0.53373 0.54541 0.57170 Eigenvalues --- 0.61040 0.62686 1.26065 Eigenvalue 1 is 9.32D-05 Eigenvector: D65 D67 D63 D76 D13 1 -0.29517 -0.26480 -0.25448 0.24982 -0.20352 D66 D17 D74 D18 D68 1 -0.20226 0.20057 0.19639 0.18967 -0.17189 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-3.82524009D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.88644. Iteration 1 RMS(Cart)= 0.00007440 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 3.28311 -0.00000 0.00000 -0.00002 -0.00002 3.28309 R2 3.25236 -0.00000 -0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 0.00000 0.00000 -0.00000 0.00000 2.56799 R4 2.53436 -0.00000 -0.00000 -0.00001 -0.00001 2.53436 R5 2.65095 -0.00000 -0.00000 -0.00001 -0.00001 2.65094 R6 1.84004 0.00000 -0.00000 0.00000 0.00000 1.84005 R7 2.55414 0.00000 0.00000 0.00000 0.00000 2.55414 R8 2.54570 -0.00000 -0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 -0.00000 0.00000 -0.00001 -0.00001 2.72665 R10 2.48936 0.00000 -0.00000 0.00000 0.00000 2.48936 R11 2.56827 -0.00000 0.00000 0.00001 0.00001 2.56828 R12 2.48546 -0.00000 -0.00000 0.00000 0.00000 2.48546 R13 2.45421 -0.00000 -0.00000 0.00001 0.00001 2.45422 R14 2.60921 0.00000 0.00000 0.00001 0.00001 2.60922 R15 2.18567 -0.00000 0.00000 0.00001 0.00001 2.18568 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 -0.00001 -0.00001 2.04204 R18 2.93059 -0.00000 -0.00000 0.00001 0.00000 2.93059 R19 2.06057 0.00000 -0.00000 -0.00001 -0.00001 2.06056 R20 2.05881 0.00000 -0.00000 -0.00001 -0.00001 2.05880 R21 2.95057 0.00000 0.00000 0.00000 0.00000 2.95058 R22 2.87829 -0.00000 -0.00000 -0.00003 -0.00003 2.87826 R23 2.89797 -0.00000 -0.00000 0.00001 0.00001 2.89798 R24 2.84359 -0.00000 -0.00000 -0.00001 -0.00001 2.84358 R25 2.06386 -0.00000 -0.00000 -0.00000 -0.00000 2.06385 R26 2.06136 -0.00000 -0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 0.00000 0.00000 2.06392 R28 2.06258 -0.00000 -0.00000 0.00000 0.00000 2.06259 R29 2.57710 -0.00000 -0.00000 0.00000 0.00000 2.57711 R30 2.03926 -0.00000 -0.00000 0.00001 0.00001 2.03928 R31 2.78286 -0.00000 0.00000 -0.00001 -0.00001 2.78285 R32 2.71120 0.00000 0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64194 R34 2.64076 0.00000 0.00000 0.00000 0.00000 2.64077 R35 2.61441 0.00000 0.00000 0.00001 0.00001 2.61441 R36 2.04903 -0.00000 -0.00000 0.00001 0.00001 2.04904 R37 2.64086 0.00000 0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 0.00000 0.00000 -0.00000 -0.00000 2.63929 R40 2.61617 -0.00000 -0.00000 0.00000 -0.00000 2.61617 R41 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04645 -0.00000 -0.00000 0.00000 0.00000 2.04645 R43 2.62958 -0.00000 -0.00000 -0.00001 -0.00002 2.62956 R44 2.63054 -0.00000 -0.00000 -0.00000 -0.00001 2.63054 R45 2.61577 -0.00000 -0.00000 -0.00001 -0.00001 2.61577 R46 2.04317 0.00000 0.00000 -0.00001 -0.00001 2.04316 R47 2.61484 0.00000 0.00000 -0.00001 -0.00001 2.61483 R48 2.62515 0.00000 0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 0.00000 0.00000 0.00001 0.00001 2.61111 R51 2.04715 0.00000 0.00000 0.00000 0.00001 2.04715 A1 1.55983 -0.00000 -0.00000 0.00001 0.00001 1.55985 A2 1.87129 0.00000 -0.00000 0.00001 0.00001 1.87130 A3 1.91139 -0.00000 -0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 -0.00000 -0.00000 -0.00002 -0.00002 2.10247 A5 2.26615 0.00000 0.00000 0.00001 0.00001 2.26617 A6 1.78736 0.00000 0.00000 0.00001 0.00001 1.78736 A7 1.78767 -0.00000 -0.00000 0.00000 0.00000 1.78767 A8 1.96260 -0.00000 0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 -0.00000 -0.00000 -0.00001 -0.00001 2.00994 A10 2.12365 0.00000 0.00000 0.00001 0.00001 2.12367 A11 2.14956 0.00000 -0.00000 -0.00001 -0.00001 2.14956 A12 1.92835 0.00000 0.00000 0.00000 0.00000 1.92836 A13 2.14303 -0.00000 0.00000 0.00001 0.00001 2.14304 A14 2.21180 -0.00000 -0.00000 -0.00001 -0.00001 2.21179 A15 1.95291 -0.00000 -0.00000 0.00003 0.00002 1.95294 A16 1.91093 0.00000 -0.00000 -0.00001 -0.00001 1.91092 A17 1.85398 0.00000 -0.00000 0.00000 0.00000 1.85398 A18 1.92479 0.00000 -0.00000 -0.00001 -0.00001 1.92478 A19 1.91805 0.00000 0.00000 0.00001 0.00001 1.91806 A20 1.90135 -0.00000 0.00000 -0.00002 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000407 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-7.239864D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003741 7.876368 6.631015 2 9 0 -2.036987 10.798950 2.860003 3 9 0 2.341979 9.516889 -0.057587 4 8 0 1.068474 8.394025 4.422438 5 7 0 1.132557 11.116208 5.112529 6 7 0 2.111671 10.809882 5.992479 7 7 0 2.806457 12.409993 4.556619 8 7 0 -0.505545 7.375625 6.475101 9 7 0 3.789801 4.382383 12.017778 10 6 0 3.088139 11.611765 5.619902 11 6 0 1.571754 12.064869 4.262885 12 6 0 -0.112469 10.386998 5.120432 13 6 0 -0.073835 9.166386 4.164605 14 6 0 -1.363270 8.305029 4.347141 15 6 0 -1.347238 7.085099 3.418013 16 6 0 -1.492508 7.846498 5.774495 17 6 0 -2.215684 7.206408 8.006592 18 6 0 -0.890175 7.013164 7.750688 19 6 0 3.003165 4.831730 11.298724 20 6 0 0.112421 6.461313 8.677443 21 6 0 -0.129331 6.399532 10.053052 22 6 0 0.812276 5.864707 10.914085 23 6 0 2.024211 5.386495 10.408631 24 6 0 2.280153 5.453551 9.037268 25 6 0 1.330346 5.987028 8.182942 26 6 0 0.038791 9.658078 2.727451 27 6 0 1.154979 9.346273 1.957263 28 6 0 1.257068 9.832001 0.665107 29 6 0 0.283126 10.631260 0.093027 30 6 0 -0.835674 10.950684 0.852005 31 6 0 -0.934562 10.461726 2.140551 32 1 0 4.037358 11.627692 6.135814 33 1 0 0.962454 12.462200 3.463770 34 1 0 0.964610 8.014210 5.312980 35 1 0 -2.224858 8.931504 4.106366 36 1 0 -2.763567 6.975279 8.907116 37 1 0 -1.054920 6.790482 10.460681 38 1 0 0.620326 5.822149 11.979970 39 1 0 3.222266 5.085570 8.647638 40 1 0 1.524171 6.036218 7.118631 41 1 0 1.941962 8.734572 2.376147 42 1 0 0.407135 10.991157 -0.920850 43 1 0 -1.632948 11.572068 0.462407 44 1 0 -0.927979 11.056616 4.845604 45 1 0 -0.261615 10.050410 6.145813 46 1 0 -0.449647 6.493808 3.604017 47 1 0 -2.225872 6.459176 3.588529 48 1 0 -1.344581 7.398983 2.372650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867919 0.000000 3 F 8.718109 5.415843 0.000000 4 O 4.661408 4.227145 4.790956 0.000000 5 N 5.469125 3.901351 5.545324 2.809023 0.000000 6 N 5.931330 5.198451 6.190974 3.064254 1.351595 7 N 7.656062 5.378933 5.465957 4.377966 2.187431 8 N 2.552653 5.208974 7.441063 2.779946 4.304874 9 N 9.347586 12.609069 13.201279 9.010443 10.004389 10 C 7.217101 5.877468 6.097470 3.983317 2.080217 11 C 6.639785 4.073529 5.074635 3.708617 1.347126 12 C 4.116380 2.997168 5.795971 2.419455 1.442879 13 C 4.041247 2.867266 4.877080 1.402815 2.481078 14 C 2.844464 2.980791 5.882100 2.434537 3.836366 15 C 3.700472 3.818353 5.621719 2.925376 5.026988 16 C 1.737338 4.184220 7.176815 2.947283 4.245017 17 C 1.721073 6.278986 9.546810 5.004227 5.905324 18 C 2.542823 6.290163 8.813888 4.101260 5.280748 19 C 8.193915 11.498820 12.302588 7.982247 9.014590 20 C 3.987570 7.568201 9.518835 4.770166 5.951247 21 C 4.706763 8.644882 10.865096 6.092335 6.946089 22 C 6.078935 9.865764 11.664305 6.971697 7.831915 23 C 6.763886 10.137543 11.256236 6.767065 7.853238 24 C 6.291235 9.239567 9.961472 5.604571 6.984714 25 C 4.976182 7.926361 9.021621 4.472538 5.981224 26 C 5.260163 2.372344 3.616772 2.351821 3.001844 27 C 6.426472 3.621306 2.344717 2.644116 3.617856 28 C 7.587560 4.074722 1.341124 4.027516 4.630794 29 C 7.819094 3.614859 2.345928 4.936172 5.113914 30 C 6.895570 2.344831 3.602860 4.786468 4.696105 31 C 5.579413 1.358923 4.057123 3.673493 3.678856 32 H 7.993418 6.950929 6.759291 4.712380 3.121954 33 H 6.840468 3.482468 4.793527 4.180949 2.135190 34 H 4.183782 4.772993 5.744404 0.973710 3.113001 35 H 2.844965 2.253013 6.207832 3.351839 4.130077 36 H 2.459732 7.191381 10.625078 6.067101 6.835639 37 H 4.432087 8.648848 11.384471 6.598525 7.218011 38 H 6.779749 10.723976 12.708972 7.995728 8.686264 39 H 7.114667 9.684997 9.807774 5.782474 7.296058 40 H 4.911813 7.314463 8.017604 3.610591 5.475774 41 H 6.580304 4.508637 2.587488 2.250836 3.716869 42 H 8.852495 4.506166 2.581145 5.977725 6.078120 43 H 7.320451 2.551358 4.504908 5.751477 5.429500 44 H 4.196482 2.288865 6.091360 3.354741 2.078607 45 H 3.532865 3.809043 6.748742 2.735465 2.036496 46 H 4.194948 4.648382 5.508134 2.566190 5.113273 47 H 3.445320 4.404550 6.596138 3.910468 5.940502 48 H 4.595039 3.503814 4.897173 3.318822 5.240316 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344751 6.324143 0.000000 9 N 8.968450 11.003562 7.624353 0.000000 10 C 1.317315 1.359074 5.620570 9.679314 0.000000 11 C 2.204087 1.315250 5.585524 11.139061 2.084759 12 C 2.426128 3.595904 3.325358 9.942660 3.463151 13 C 3.289170 4.355541 2.954927 9.974302 4.253921 14 C 4.588752 5.855018 2.475419 10.038923 5.689417 15 C 5.697889 6.848657 3.184124 10.375443 6.709068 16 C 4.671110 6.386690 1.298718 8.881524 5.931565 17 C 5.980608 8.012584 2.301885 7.754391 7.296163 18 C 5.149510 7.279624 1.380739 6.857933 6.443164 19 C 8.042966 10.145183 6.484580 1.156611 8.844496 20 C 5.487813 7.721776 2.463363 5.385435 6.688096 21 C 6.400120 8.657671 3.727737 4.825830 7.561237 22 C 7.096858 9.339962 4.870739 3.504437 8.138587 23 C 6.994511 9.175373 5.082220 2.591313 7.925772 24 C 6.163556 8.291279 4.244901 3.508543 7.089065 25 C 5.354299 7.522207 2.866254 4.830090 6.426250 26 C 4.035331 4.310321 4.421626 11.323127 4.634834 27 C 4.397770 4.344009 5.201121 11.523735 4.720645 28 C 5.483383 4.918385 6.549551 12.845085 5.574080 29 C 6.178917 5.427223 7.207776 13.912042 6.275017 30 C 5.927153 5.396190 6.671525 13.755438 6.210167 31 C 4.923220 4.860900 5.338202 12.523483 5.441562 32 H 2.097052 2.149644 6.231625 9.335592 1.080480 33 H 3.231907 2.144153 6.090680 12.101586 3.144945 34 H 3.097297 4.825701 1.979816 8.131801 4.188792 35 H 5.088341 6.133249 3.314771 10.929825 6.140238 36 H 6.853265 8.915610 3.342699 7.703633 8.157527 37 H 6.793210 9.019261 4.065594 5.629815 7.990172 38 H 7.934207 10.162922 5.829618 3.481368 8.947638 39 H 6.407108 8.399791 4.884755 3.489185 7.195582 40 H 4.939761 6.988073 2.515529 5.645343 5.981547 41 H 4.172957 4.360107 4.963714 10.738580 4.484854 42 H 7.122670 6.145935 8.282823 14.917319 7.096082 43 H 6.721964 6.096968 7.418468 14.650064 6.992138 44 H 3.258170 3.982606 4.047642 10.873955 4.127581 45 H 2.496557 4.184045 2.705995 9.111557 3.732997 46 H 5.558201 6.819891 3.003972 9.655175 6.540123 47 H 6.597113 7.853264 3.483060 10.561895 7.675569 48 H 6.056655 6.863750 4.187438 11.335354 6.923958 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334490 1.550803 0.000000 14 C 4.770520 2.548936 1.561377 0.000000 15 C 5.833732 3.914770 2.551610 1.533547 0.000000 16 C 5.428565 2.964194 2.519223 1.504757 2.480694 17 C 7.208652 4.782215 4.815589 3.914736 4.671613 18 C 6.614045 4.348083 4.261780 3.671086 4.357311 19 C 10.191676 8.873526 8.896787 8.913701 9.279509 20 C 7.281334 5.302255 5.264772 4.932390 5.493753 21 C 8.277425 6.342784 6.506333 6.140924 6.780638 22 C 9.124542 7.407610 7.565828 7.335730 7.895819 23 C 9.087111 7.585215 7.594553 7.532233 7.944852 24 C 8.185725 6.738334 6.562717 6.588077 6.884472 25 C 7.236386 5.551614 5.312916 5.228964 5.574923 26 C 3.240398 2.506105 1.523108 2.533755 3.003028 27 C 3.588921 3.563028 2.532727 3.624540 3.675295 28 C 4.246025 4.693993 3.802740 4.770240 4.680425 29 C 4.593856 5.048858 4.341777 5.120494 5.127269 30 C 4.321021 4.365803 3.838937 4.415181 4.667852 31 C 3.654584 3.092105 2.552558 3.115152 3.633706 32 H 3.127010 4.448751 5.181274 6.588340 7.550859 33 H 1.080603 2.864691 3.525259 4.844730 5.852349 34 H 4.228375 2.612909 1.929934 2.537016 3.130302 35 H 4.925113 2.758438 2.164593 1.092144 2.157141 36 H 8.140505 5.745183 5.875970 4.952014 5.669948 37 H 8.551681 6.507027 6.800590 6.305894 7.054887 38 H 9.971468 8.272127 8.529109 8.267976 8.875441 39 H 8.406001 7.187960 6.900357 7.063026 7.226857 40 H 6.670995 5.059710 4.591061 4.600649 4.799970 41 H 3.845480 3.805562 2.729191 3.872194 3.824276 42 H 5.420360 6.093611 5.424295 6.172629 6.095970 43 H 4.995658 5.041175 4.682351 5.083053 5.380533 44 H 2.757680 1.090401 2.183184 2.830049 4.241079 45 H 3.311300 1.089469 2.177601 2.737740 4.172834 46 H 5.962960 4.191674 2.756478 2.160431 1.090822 47 H 6.804448 4.716034 3.506011 2.174108 1.092178 48 H 5.817946 4.242245 2.819506 2.172529 1.091473 16 17 18 19 20 16 C 0.000000 17 C 2.432068 0.000000 18 C 2.227687 1.363745 0.000000 19 C 7.734145 6.611627 5.701343 0.000000 20 C 3.594669 2.534813 1.472621 4.228836 0.000000 21 C 4.717840 3.031817 2.501261 3.717826 1.398056 22 C 5.971173 4.407064 3.771521 2.452546 2.418326 23 C 6.316181 5.201786 4.266657 1.434706 2.794134 24 C 5.532166 4.934303 3.760142 2.454300 2.417462 25 C 4.150512 3.753973 2.484052 3.720367 1.397433 26 C 3.861500 6.242009 5.752518 10.273649 6.754787 27 C 4.881576 7.248088 6.571898 10.538491 7.387202 28 C 6.132556 8.535289 7.922245 11.879620 8.767514 29 C 6.571671 8.977649 8.550265 12.907393 9.545146 30 C 5.856476 8.192200 7.943479 12.700874 9.071429 31 C 4.511793 6.829993 6.585453 11.448785 7.735014 32 H 6.708755 7.883406 6.941345 8.597109 6.968248 33 H 5.715855 7.639446 7.176482 11.125425 7.994723 34 H 2.505704 4.245275 3.222537 7.079054 3.802280 35 H 2.120432 4.264717 4.329261 9.791343 5.697321 36 H 3.491121 1.079139 2.201898 6.600741 2.930566 37 H 4.823587 2.746437 2.724112 4.583348 2.156612 38 H 6.860756 5.074136 4.646176 2.668885 3.401937 39 H 6.173068 5.871983 4.629504 2.672208 3.400690 40 H 3.766187 4.018000 2.680110 4.594714 2.145609 41 H 4.912538 7.164022 6.314265 9.796464 6.944153 42 H 7.637092 10.045035 9.628241 13.928241 10.617607 43 H 6.489829 8.735749 8.628694 13.577609 9.831224 44 H 3.389158 5.145302 4.979001 9.790089 6.073075 45 H 2.551510 3.920361 3.492216 8.027820 4.408024 46 H 2.761938 4.796806 4.202223 8.596099 5.104569 47 H 2.690898 4.480819 4.406195 9.457194 5.600416 48 H 3.434342 5.704140 5.410974 10.255168 6.538540 21 22 23 24 25 21 C 0.000000 22 C 1.383488 0.000000 23 C 2.406330 1.397482 0.000000 24 C 2.780703 2.417882 1.396652 0.000000 25 C 2.407930 2.782535 2.407443 1.384415 0.000000 26 C 8.019403 9.055878 9.010485 7.906678 6.701277 27 C 8.710600 9.615790 9.373422 8.157560 7.076325 28 C 10.091455 10.999037 10.737192 9.503190 8.444349 29 C 10.829578 11.836187 11.702591 10.525980 9.386815 30 C 10.289372 11.394224 11.422269 10.340473 9.114393 31 C 8.930705 10.057779 10.142655 9.109386 7.852593 32 H 7.748529 8.151381 7.827021 7.044588 6.582988 33 H 9.020342 9.952721 9.971160 9.051043 8.020834 34 H 5.125639 6.001329 5.830377 4.707224 3.532692 35 H 6.794498 8.060675 8.386908 7.530278 6.158563 36 H 2.929821 4.248287 5.263231 5.269887 4.273311 37 H 1.084306 2.132852 3.384515 3.864738 3.394573 38 H 2.146711 1.083866 2.151695 3.398585 3.866359 39 H 3.864568 3.398807 2.151043 1.083881 2.146609 40 H 3.387756 3.865447 3.390617 2.142938 1.082934 41 H 8.287191 9.077924 8.702711 7.433035 6.453057 42 H 11.907869 12.903888 12.743010 11.547182 10.429413 43 H 10.999840 12.156919 12.270432 11.237298 9.979001 44 H 7.031627 8.173791 8.474253 7.697824 6.476000 45 H 5.349105 6.435042 6.719280 5.996017 4.816151 46 H 6.457673 7.444818 7.324540 6.168805 4.938801 47 H 6.796256 7.952830 8.107258 7.141730 5.829086 48 H 7.839918 8.942156 8.942922 7.832021 6.550446 26 27 28 29 30 26 C 0.000000 27 C 1.391505 0.000000 28 C 2.401605 1.384204 0.000000 29 C 2.819038 2.426251 1.383710 0.000000 30 C 2.439839 2.785395 2.380326 1.389170 0.000000 31 C 1.392019 2.375713 2.716014 2.388276 1.381741 32 H 5.611137 5.565364 6.393994 7.183482 7.219655 33 H 3.042766 3.466357 3.851916 3.895605 3.512729 34 H 3.200688 3.615449 4.999262 5.878885 5.635974 35 H 2.748350 4.026658 4.977647 5.028523 4.074037 36 H 7.296499 8.323286 9.605055 10.016822 9.187243 37 H 8.319986 9.150074 10.514247 11.136885 10.472917 38 H 10.033028 10.637667 12.021251 12.827341 12.339101 39 H 8.129634 8.196852 9.492703 10.610117 10.565904 40 H 5.882744 6.142678 7.491814 8.486089 8.306108 41 H 2.144373 1.081196 2.145015 3.400265 3.866448 42 H 3.901650 3.398300 2.140394 1.082982 2.165463 43 H 3.404188 3.867983 3.379514 2.166311 1.083306 44 H 2.716087 3.950507 4.873466 4.922875 3.996070 45 H 3.453892 4.477332 5.691418 6.104945 5.400411 46 H 3.319570 3.663767 4.763781 5.475630 5.252269 47 H 4.012870 4.735664 5.661556 5.993321 5.440115 48 H 2.672660 3.195667 3.950172 4.277117 3.896912 31 32 33 34 35 31 C 0.000000 32 H 6.483949 0.000000 33 H 3.058018 4.158276 0.000000 34 H 4.434128 4.814154 4.817074 0.000000 35 H 2.805507 7.113610 4.799760 3.531297 0.000000 36 H 7.828600 8.693540 8.580184 5.281714 5.211932 37 H 9.094893 8.248294 9.230111 5.663465 6.806618 38 H 10.988972 8.918216 10.804304 7.026551 8.930667 39 H 9.408743 7.054997 9.294832 4.979346 8.067560 40 H 7.100124 6.208592 7.413958 2.736044 5.613523 41 H 3.363474 5.186128 4.004694 3.177912 4.516063 42 H 3.384173 7.961169 4.658030 6.930630 6.036759 43 H 2.129970 8.021410 4.066526 6.552383 4.538873 44 H 2.769702 5.161912 2.731093 3.613387 2.597012 45 H 4.082176 4.579202 3.808993 2.518601 3.043948 46 H 4.256906 7.273237 6.134770 2.689294 3.057138 47 H 4.447980 8.510597 6.798329 3.946016 2.525977 48 H 3.098771 7.810804 5.670020 3.788986 2.475738 36 37 38 39 40 36 H 0.000000 37 H 2.316719 0.000000 38 H 4.714114 2.460154 0.000000 39 H 6.282398 4.948552 4.291512 0.000000 40 H 4.739748 4.288347 4.949280 2.474898 0.000000 41 H 8.239580 8.838579 10.122368 7.367903 5.472368 42 H 11.080143 12.219760 13.899469 11.591242 9.509597 43 H 9.681007 11.097890 13.068783 11.517195 9.215115 44 H 6.043391 7.053020 8.983099 8.205692 6.031922 45 H 4.831251 5.465761 7.259022 6.560959 4.499905 46 H 5.805937 6.889718 8.470687 6.395638 4.056828 47 H 5.370554 6.979066 8.883857 7.560660 5.167527 48 H 6.700171 8.116060 9.932163 8.098361 5.710622 41 42 43 44 45 41 H 0.000000 42 H 4.279960 0.000000 43 H 4.949118 2.532351 0.000000 44 H 4.441472 5.919359 4.469351 0.000000 45 H 4.560435 7.160305 6.041284 1.773988 0.000000 46 H 3.499783 6.436975 6.087581 4.752848 4.375557 47 H 4.900830 6.914194 6.022114 4.939759 4.826486 48 H 3.547559 5.178742 4.598568 4.434788 4.737050 46 47 48 46 H 0.000000 47 H 1.776630 0.000000 48 H 1.771021 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338052 0.0735397 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1356967921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0945902613 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000759 -0.000202 0.000345 Rot= 1.000000 0.000011 -0.000007 0.000019 Ang= 0.00 deg. B after Tr= -0.000035 -0.000002 -0.000021 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005503 0.000003840 0.000002036 2 9 -0.000000207 0.000002089 0.000000013 3 9 0.000003718 -0.000001504 -0.000001735 4 8 0.000003494 -0.000001740 0.000003105 5 7 0.000005823 -0.000004405 0.000001158 6 7 0.000002762 0.000000374 0.000000602 7 7 -0.000000039 -0.000000567 0.000005413 8 7 -0.000006156 -0.000002262 -0.000000566 9 7 -0.000006800 0.000005704 -0.000003076 10 6 -0.000004489 0.000003524 -0.000004052 11 6 0.000004612 0.000000620 0.000001509 12 6 -0.000003904 -0.000000380 -0.000000182 13 6 -0.000004306 -0.000001038 0.000002732 14 6 -0.000001567 -0.000002534 0.000000651 15 6 0.000001208 0.000002006 -0.000003007 16 6 0.000009455 -0.000006260 0.000007342 17 6 0.000001040 -0.000005346 0.000003263 18 6 0.000000268 0.000005952 -0.000006378 19 6 0.000008887 -0.000007205 0.000001541 20 6 -0.000001159 -0.000000720 -0.000001075 21 6 -0.000000036 -0.000001127 0.000002758 22 6 -0.000004503 0.000001874 -0.000002077 23 6 -0.000001392 0.000000330 0.000003553 24 6 0.000001377 -0.000000000 -0.000002161 25 6 0.000000797 0.000000701 0.000000891 26 6 -0.000002166 0.000004028 -0.000003098 27 6 0.000004571 0.000000149 -0.000001150 28 6 0.000002476 0.000000837 -0.000000265 29 6 -0.000003964 0.000001842 -0.000000861 30 6 -0.000001556 0.000000356 0.000002823 31 6 -0.000003432 0.000000409 -0.000006928 32 1 -0.000001146 -0.000001503 -0.000000501 33 1 -0.000003158 0.000000066 -0.000003352 34 1 -0.000001204 0.000001888 -0.000000409 35 1 -0.000000331 -0.000000244 -0.000000681 36 1 0.000001198 0.000000700 -0.000005334 37 1 0.000003343 -0.000001961 -0.000000611 38 1 -0.000000314 0.000000770 0.000001040 39 1 -0.000000952 0.000000684 0.000000107 40 1 -0.000000323 -0.000000241 0.000001715 41 1 0.000001960 -0.000001928 0.000001960 42 1 0.000000142 0.000000741 -0.000000601 43 1 0.000001768 -0.000000594 0.000000641 44 1 -0.000003844 0.000002229 -0.000001458 45 1 0.000000835 -0.000002115 0.000001997 46 1 0.000001641 -0.000000108 0.000000915 47 1 0.000001026 0.000001686 0.000000525 48 1 0.000000049 0.000000386 0.000001269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009455 RMS 0.000002941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010836 RMS 0.000002005 Search for a local minimum. Step number 227 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 DE= 2.64D-09 DEPred=-7.24D-11 R=-3.65D+01 Trust test=-3.65D+01 RLast= 4.68D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00140 0.00261 0.00277 0.00313 0.00415 Eigenvalues --- 0.00579 0.00825 0.01023 0.01183 0.01428 Eigenvalues --- 0.01563 0.01681 0.01756 0.01820 0.01871 Eigenvalues --- 0.01931 0.01987 0.02043 0.02112 0.02140 Eigenvalues --- 0.02171 0.02212 0.02234 0.02284 0.02346 Eigenvalues --- 0.02374 0.02513 0.02552 0.02633 0.02865 Eigenvalues --- 0.03082 0.03240 0.03804 0.04109 0.04432 Eigenvalues --- 0.04646 0.04802 0.05042 0.05303 0.05510 Eigenvalues --- 0.05587 0.05760 0.06008 0.06273 0.06927 Eigenvalues --- 0.07469 0.07751 0.08629 0.09093 0.10080 Eigenvalues --- 0.11693 0.12018 0.13280 0.13475 0.14101 Eigenvalues --- 0.14351 0.14787 0.14976 0.15243 0.15426 Eigenvalues --- 0.15566 0.15621 0.15776 0.15875 0.16219 Eigenvalues --- 0.17440 0.17490 0.18548 0.18989 0.19162 Eigenvalues --- 0.20243 0.21103 0.21571 0.21755 0.22172 Eigenvalues --- 0.22326 0.22412 0.22674 0.22951 0.23069 Eigenvalues --- 0.23851 0.24106 0.24601 0.25227 0.26833 Eigenvalues --- 0.27327 0.27665 0.28569 0.29507 0.30107 Eigenvalues --- 0.30263 0.31687 0.32449 0.32835 0.33661 Eigenvalues --- 0.33974 0.34511 0.34638 0.35174 0.35334 Eigenvalues --- 0.35427 0.35489 0.35556 0.35653 0.35818 Eigenvalues --- 0.35943 0.36002 0.36260 0.36672 0.37336 Eigenvalues --- 0.37394 0.38024 0.38077 0.39337 0.40120 Eigenvalues --- 0.40617 0.41566 0.42099 0.42388 0.43381 Eigenvalues --- 0.44353 0.45060 0.45980 0.46722 0.47513 Eigenvalues --- 0.47830 0.48757 0.49500 0.49669 0.51315 Eigenvalues --- 0.51553 0.51824 0.53088 0.54506 0.56190 Eigenvalues --- 0.61088 0.62391 1.27397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-3.49657805D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.39857320D-03 Quartic linear search produced a step of -0.97184. Iteration 1 RMS(Cart)= 0.00006662 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 3.28309 0.00000 0.00002 0.00001 0.00003 3.28313 R2 3.25236 -0.00000 0.00000 0.00000 0.00001 3.25236 R3 2.56799 0.00000 -0.00000 0.00000 0.00000 2.56799 R4 2.53436 0.00000 0.00001 0.00000 0.00001 2.53436 R5 2.65094 0.00000 0.00001 -0.00001 0.00001 2.65094 R6 1.84005 -0.00000 -0.00000 0.00000 0.00000 1.84005 R7 2.55414 -0.00000 -0.00000 0.00001 0.00001 2.55415 R8 2.54570 0.00000 0.00000 -0.00001 -0.00001 2.54569 R9 2.72665 0.00000 0.00001 -0.00000 0.00001 2.72666 R10 2.48936 -0.00000 -0.00000 -0.00000 -0.00001 2.48936 R11 2.56828 -0.00000 -0.00001 -0.00000 -0.00001 2.56826 R12 2.48546 -0.00000 -0.00000 0.00000 0.00000 2.48546 R13 2.45422 -0.00001 -0.00001 -0.00001 -0.00002 2.45420 R14 2.60922 -0.00000 -0.00001 -0.00000 -0.00001 2.60921 R15 2.18568 -0.00001 -0.00001 0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R17 2.04204 0.00000 0.00001 0.00000 0.00001 2.04206 R18 2.93059 -0.00000 -0.00000 -0.00002 -0.00002 2.93057 R19 2.06056 0.00000 0.00001 0.00000 0.00001 2.06058 R20 2.05880 0.00000 0.00001 -0.00000 0.00000 2.05880 R21 2.95058 -0.00000 -0.00000 0.00001 0.00000 2.95058 R22 2.87826 0.00001 0.00003 -0.00001 0.00002 2.87828 R23 2.89798 -0.00000 -0.00001 -0.00000 -0.00001 2.89797 R24 2.84358 0.00000 0.00001 -0.00000 0.00001 2.84359 R25 2.06385 0.00000 0.00000 -0.00000 -0.00000 2.06385 R26 2.06136 0.00000 0.00000 0.00000 0.00001 2.06136 R27 2.06392 -0.00000 -0.00000 0.00000 -0.00000 2.06391 R28 2.06259 -0.00000 -0.00000 -0.00000 -0.00001 2.06258 R29 2.57711 -0.00000 -0.00000 -0.00000 -0.00000 2.57710 R30 2.03928 -0.00001 -0.00001 -0.00000 -0.00001 2.03926 R31 2.78285 0.00000 0.00001 -0.00000 0.00000 2.78285 R32 2.71120 0.00000 0.00000 -0.00000 -0.00000 2.71120 R33 2.64194 0.00000 0.00000 0.00000 0.00001 2.64195 R34 2.64077 -0.00000 -0.00000 0.00000 0.00000 2.64077 R35 2.61441 -0.00000 -0.00001 0.00000 -0.00001 2.61441 R36 2.04904 -0.00000 -0.00001 -0.00000 -0.00001 2.04903 R37 2.64086 0.00000 0.00000 0.00001 0.00001 2.64087 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63929 0.00000 0.00000 0.00000 0.00000 2.63929 R40 2.61617 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 -0.00000 -0.00000 -0.00000 -0.00000 2.04823 R42 2.04645 -0.00000 -0.00000 0.00000 -0.00000 2.04645 R43 2.62956 0.00001 0.00001 -0.00000 0.00001 2.62958 R44 2.63054 0.00001 0.00001 -0.00001 -0.00000 2.63053 R45 2.61577 0.00000 0.00001 -0.00001 0.00000 2.61577 R46 2.04316 0.00000 0.00001 0.00000 0.00001 2.04317 R47 2.61483 0.00001 0.00001 0.00000 0.00001 2.61484 R48 2.62515 0.00000 0.00000 -0.00000 0.00000 2.62515 R49 2.04654 0.00000 0.00000 -0.00000 0.00000 2.04654 R50 2.61111 -0.00000 -0.00001 -0.00000 -0.00001 2.61110 R51 2.04715 -0.00000 -0.00001 0.00000 -0.00000 2.04715 A1 1.55985 -0.00000 -0.00001 -0.00001 -0.00002 1.55983 A2 1.87130 -0.00000 -0.00001 -0.00001 -0.00001 1.87129 A3 1.91139 -0.00000 0.00000 -0.00000 -0.00000 1.91139 A4 2.10247 0.00000 0.00002 -0.00001 0.00001 2.10248 A5 2.26617 -0.00000 -0.00001 0.00001 -0.00000 2.26617 A6 1.78736 -0.00000 -0.00001 0.00000 -0.00001 1.78736 A7 1.78767 -0.00000 -0.00000 0.00000 -0.00000 1.78767 A8 1.96260 0.00000 0.00000 0.00000 0.00000 1.96260 A9 2.00994 0.00000 0.00001 -0.00000 0.00001 2.00995 A10 2.12367 -0.00000 -0.00001 0.00000 -0.00001 2.12365 A11 2.14956 -0.00000 0.00001 -0.00000 0.00001 2.14956 A12 1.92836 -0.00000 -0.00000 0.00000 -0.00000 1.92836 A13 2.14304 -0.00000 -0.00001 -0.00000 -0.00001 2.14303 A14 2.21179 0.00000 0.00001 -0.00000 0.00001 2.21180 A15 1.95294 -0.00001 -0.00002 -0.00002 -0.00004 1.95290 A16 1.91092 0.00000 0.00001 0.00001 0.00002 1.91094 A17 1.85398 0.00000 -0.00000 -0.00000 -0.00001 1.85398 A18 1.92478 0.00000 0.00001 0.00000 0.00002 1.92480 A19 1.91806 0.00000 -0.00001 0.00001 -0.00000 1.91806 A20 1.90134 -0.00000 0.00001 0.00001 0.00002 1.90136 A21 1.91809 -0.00000 -0.00002 -0.00000 -0.00003 1.91807 A22 1.92543 -0.00000 -0.00001 0.00002 0.00000 1.92544 A23 1.86602 0.00000 -0.00000 -0.00000 -0.00000 1.86601 A24 1.91939 0.00000 0.00001 -0.00001 0.00000 1.91940 A25 1.90638 -0.00000 -0.00000 -0.00000 -0.00000 1.90637 A26 1.92780 0.00000 0.00003 -0.00001 0.00002 1.92782 A27 1.93840 -0.00000 -0.00002 0.00001 -0.00001 1.93839 A28 1.92829 0.00000 -0.00000 -0.00000 -0.00000 1.92828 A29 1.88523 0.00000 0.00000 -0.00001 -0.00001 1.88522 A30 1.91049 0.00000 0.00002 -0.00001 0.00001 1.91049 A31 1.90815 0.00000 0.00000 0.00001 0.00001 1.90816 A32 1.89248 -0.00000 -0.00000 0.00001 0.00001 1.89248 A33 1.91399 -0.00000 -0.00001 -0.00000 -0.00001 1.91398 A34 1.93146 -0.00000 -0.00001 -0.00000 -0.00001 1.93145 A35 1.93000 -0.00000 -0.00001 0.00000 -0.00000 1.93000 A36 1.90149 0.00000 0.00001 0.00000 0.00001 1.90150 A37 1.89357 0.00000 0.00001 -0.00000 0.00001 1.89358 A38 1.89262 0.00000 0.00000 0.00000 0.00001 1.89263 A39 1.98376 0.00000 0.00000 0.00000 0.00001 1.98377 A40 2.13781 -0.00000 -0.00001 -0.00000 -0.00001 2.13780 A41 2.16147 0.00000 0.00001 -0.00000 0.00001 2.16148 A42 1.92861 0.00000 0.00000 0.00000 0.00000 1.92862 A43 2.11515 -0.00000 -0.00001 -0.00000 -0.00001 2.11514 A44 2.23917 0.00000 0.00001 -0.00000 0.00001 2.23918 A45 1.98987 0.00000 0.00000 0.00000 0.00000 1.98988 A46 2.08302 0.00000 0.00001 -0.00000 0.00000 2.08302 A47 2.21023 -0.00000 -0.00001 0.00000 -0.00001 2.21023 A48 2.11537 0.00000 0.00000 0.00000 0.00001 2.11538 A49 2.09193 0.00000 0.00000 -0.00000 -0.00000 2.09192 A50 2.07589 -0.00000 -0.00001 0.00000 -0.00001 2.07588 A51 2.10803 0.00000 0.00001 -0.00000 0.00001 2.10804 A52 2.09621 0.00000 0.00000 0.00000 0.00001 2.09622 A53 2.07875 -0.00000 -0.00001 -0.00000 -0.00001 2.07874 A54 2.09142 -0.00000 0.00000 -0.00000 -0.00000 2.09142 A55 2.10213 -0.00000 -0.00000 -0.00000 -0.00000 2.10213 A56 2.08959 0.00000 0.00000 0.00000 0.00000 2.08960 A57 2.09401 0.00000 0.00001 0.00000 0.00001 2.09402 A58 2.09750 -0.00000 -0.00000 -0.00000 -0.00000 2.09750 A59 2.09166 -0.00000 -0.00000 0.00000 -0.00000 2.09166 A60 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A61 2.08973 0.00000 0.00000 0.00000 0.00001 2.08973 A62 2.10056 -0.00000 -0.00000 0.00000 -0.00000 2.10055 A63 2.10640 0.00000 0.00000 0.00000 0.00001 2.10640 A64 2.08100 -0.00000 -0.00000 0.00000 -0.00000 2.08099 A65 2.09578 -0.00000 -0.00000 -0.00000 -0.00000 2.09578 A66 2.10509 -0.00000 -0.00001 -0.00000 -0.00001 2.10508 A67 2.13234 0.00001 0.00001 -0.00000 0.00000 2.13234 A68 2.04530 -0.00000 0.00000 0.00001 0.00001 2.04531 A69 2.09118 -0.00000 -0.00000 -0.00000 -0.00001 2.09118 A70 2.09002 -0.00000 -0.00001 -0.00000 -0.00001 2.09001 A71 2.10193 0.00000 0.00001 0.00001 0.00002 2.10195 A72 2.07174 0.00000 0.00000 -0.00000 -0.00000 2.07174 A73 2.07410 0.00000 0.00001 0.00000 0.00001 2.07411 A74 2.13735 -0.00000 -0.00001 -0.00000 -0.00001 2.13734 A75 2.06440 0.00000 0.00000 0.00000 0.00001 2.06441 A76 2.09257 -0.00000 -0.00000 0.00000 0.00000 2.09257 A77 2.12621 -0.00000 -0.00000 -0.00000 -0.00001 2.12620 A78 2.07804 0.00000 0.00000 -0.00000 0.00000 2.07805 A79 2.12719 -0.00000 -0.00001 -0.00000 -0.00001 2.12718 A80 2.07795 -0.00000 0.00000 0.00000 0.00001 2.07795 A81 2.07980 0.00000 -0.00000 -0.00000 -0.00000 2.07980 A82 2.05326 -0.00000 0.00001 0.00000 0.00001 2.05327 A83 2.15009 0.00000 -0.00000 -0.00000 -0.00000 2.15009 A84 3.13957 -0.00001 -0.00006 0.00001 -0.00006 3.13951 A85 3.14459 -0.00000 -0.00005 -0.00002 -0.00006 3.14453 D1 -0.00086 -0.00000 -0.00002 0.00001 -0.00001 -0.00087 D2 3.12331 -0.00000 0.00003 -0.00000 0.00002 3.12333 D3 0.00782 0.00000 0.00004 0.00000 0.00004 0.00786 D4 -3.11158 0.00000 0.00000 0.00000 0.00001 -3.11157 D5 1.15828 -0.00000 0.00000 0.00001 0.00002 1.15830 D6 -0.96101 0.00000 0.00001 0.00001 0.00003 -0.96099 D7 -3.05785 -0.00000 -0.00001 0.00001 -0.00000 -3.05785 D8 0.00897 0.00000 -0.00000 -0.00000 -0.00001 0.00897 D9 3.07329 0.00000 0.00006 0.00000 0.00006 3.07335 D10 -0.01111 -0.00000 -0.00000 -0.00000 -0.00000 -0.01111 D11 3.13157 -0.00000 -0.00003 -0.00000 -0.00003 3.13155 D12 -3.06594 -0.00000 -0.00007 -0.00001 -0.00008 -3.06601 D13 0.07675 -0.00000 -0.00010 -0.00001 -0.00010 0.07664 D14 -1.59053 0.00000 0.00001 -0.00002 -0.00001 -1.59054 D15 2.55319 0.00000 0.00000 -0.00002 -0.00002 2.55318 D16 0.50266 -0.00000 -0.00002 -0.00002 -0.00004 0.50262 D17 1.45616 0.00000 0.00008 -0.00001 0.00007 1.45623 D18 -0.68331 0.00000 0.00008 -0.00001 0.00007 -0.68324 D19 -2.73383 -0.00000 0.00006 -0.00002 0.00004 -2.73379 D20 -0.00430 0.00000 0.00001 0.00001 0.00001 -0.00429 D21 3.13070 0.00000 0.00004 0.00000 0.00004 3.13074 D22 -0.00207 -0.00000 -0.00001 -0.00001 -0.00001 -0.00208 D23 -3.13695 -0.00000 -0.00004 -0.00000 -0.00004 -3.13700 D24 0.00780 0.00000 0.00000 0.00000 0.00001 0.00781 D25 -3.13494 0.00000 0.00003 0.00000 0.00004 -3.13490 D26 -0.00635 -0.00000 -0.00000 -0.00001 -0.00002 -0.00637 D27 -3.13025 -0.00000 -0.00005 -0.00000 -0.00005 -3.13031 D28 0.01274 0.00000 0.00003 0.00002 0.00005 0.01279 D29 -3.13994 0.00000 0.00005 0.00001 0.00006 -3.13988 D30 0.88830 -0.00000 -0.00002 -0.00002 -0.00004 0.88826 D31 3.01120 -0.00000 -0.00004 -0.00001 -0.00005 3.01115 D32 -1.15369 0.00000 -0.00000 -0.00002 -0.00002 -1.15371 D33 3.01985 0.00000 -0.00001 -0.00002 -0.00003 3.01981 D34 -1.14043 -0.00000 -0.00003 -0.00001 -0.00004 -1.14047 D35 0.97786 0.00000 0.00001 -0.00002 -0.00001 0.97785 D36 -1.16695 0.00000 0.00001 -0.00001 -0.00000 -1.16695 D37 0.95596 -0.00000 -0.00002 0.00001 -0.00001 0.95595 D38 3.07425 0.00000 0.00002 -0.00001 0.00002 3.07427 D39 -1.01741 -0.00000 -0.00003 -0.00000 -0.00003 -1.01744 D40 1.10610 -0.00000 -0.00002 -0.00002 -0.00003 1.10607 D41 -3.10975 -0.00000 -0.00002 -0.00001 -0.00003 -3.10978 D42 -3.13593 0.00000 0.00000 -0.00001 -0.00000 -3.13594 D43 -1.01242 0.00000 0.00001 -0.00002 -0.00001 -1.01242 D44 1.05491 0.00000 0.00001 -0.00002 -0.00000 1.05491 D45 1.04182 -0.00000 -0.00002 0.00000 -0.00002 1.04180 D46 -3.11785 -0.00000 -0.00001 -0.00001 -0.00002 -3.11787 D47 -1.05052 -0.00000 -0.00001 -0.00001 -0.00002 -1.05054 D48 -0.03144 0.00000 -0.00003 0.00000 -0.00002 -0.03146 D49 -3.13954 0.00000 -0.00001 -0.00000 -0.00001 -3.13955 D50 2.04324 -0.00000 -0.00006 0.00000 -0.00006 2.04318 D51 -1.06487 -0.00000 -0.00004 -0.00001 -0.00004 -1.06491 D52 -2.12676 0.00000 -0.00003 -0.00001 -0.00004 -2.12680 D53 1.04832 0.00000 -0.00001 -0.00002 -0.00003 1.04830 D54 0.99091 0.00000 -0.00003 0.00004 0.00001 0.99092 D55 3.08910 0.00000 -0.00003 0.00004 0.00001 3.08911 D56 -1.09655 0.00000 -0.00003 0.00004 0.00001 -1.09654 D57 -1.14297 0.00000 -0.00003 0.00004 0.00002 -1.14295 D58 0.95522 0.00000 -0.00003 0.00004 0.00002 0.95524 D59 3.05275 -0.00000 -0.00003 0.00005 0.00002 3.05277 D60 3.06955 -0.00000 -0.00004 0.00003 -0.00000 3.06955 D61 -1.11544 -0.00000 -0.00004 0.00003 -0.00001 -1.11544 D62 0.98209 -0.00000 -0.00004 0.00004 -0.00000 0.98209 D63 2.39232 0.00000 -0.00014 -0.00000 -0.00014 2.39218 D64 -0.76849 0.00000 -0.00009 -0.00002 -0.00010 -0.76859 D65 -1.75095 -0.00000 -0.00015 -0.00000 -0.00015 -1.75110 D66 1.37143 -0.00000 -0.00010 -0.00002 -0.00012 1.37132 D67 0.32941 -0.00000 -0.00014 0.00001 -0.00013 0.32928 D68 -2.83139 -0.00000 -0.00009 -0.00001 -0.00009 -2.83148 D69 -0.01311 -0.00000 -0.00005 -0.00001 -0.00006 -0.01317 D70 3.14053 -0.00000 -0.00007 -0.00000 -0.00007 3.14046 D71 3.10429 -0.00000 -0.00001 -0.00001 -0.00002 3.10427 D72 -0.02526 -0.00000 -0.00003 -0.00000 -0.00003 -0.02529 D73 2.85365 -0.00000 -0.00000 0.00007 0.00007 2.85372 D74 -0.28896 0.00000 0.00004 0.00008 0.00012 -0.28884 D75 -0.30057 -0.00000 0.00002 0.00007 0.00008 -0.30048 D76 2.84002 0.00000 0.00006 0.00007 0.00013 2.84014 D77 3.12805 0.00000 0.00005 0.00000 0.00005 3.12810 D78 -0.03437 0.00000 0.00004 -0.00000 0.00003 -0.03433 D79 -0.01254 0.00000 0.00001 0.00000 0.00001 -0.01253 D80 3.10822 -0.00000 -0.00000 -0.00000 -0.00001 3.10822 D81 -3.13124 -0.00000 -0.00005 0.00000 -0.00004 -3.13128 D82 0.00519 -0.00000 -0.00004 -0.00001 -0.00004 0.00515 D83 0.00937 -0.00000 -0.00000 0.00000 -0.00000 0.00937 D84 -3.13739 0.00000 0.00000 -0.00001 -0.00000 -3.13739 D85 0.00667 -0.00000 -0.00001 -0.00000 -0.00001 0.00666 D86 3.13848 -0.00000 -0.00003 -0.00000 -0.00003 3.13845 D87 -3.11430 0.00000 0.00001 0.00000 0.00001 -3.11429 D88 0.01751 -0.00000 -0.00002 0.00000 -0.00001 0.01750 D89 3.14115 -0.00000 -0.00003 0.00000 -0.00002 3.14112 D90 0.00251 0.00000 -0.00000 0.00000 0.00000 0.00251 D91 0.00927 -0.00000 -0.00000 -0.00000 -0.00000 0.00926 D92 -3.12938 0.00000 0.00002 -0.00000 0.00002 -3.12936 D93 3.13891 0.00000 0.00003 0.00000 0.00003 3.13895 D94 -0.00109 0.00000 0.00002 0.00000 0.00002 -0.00106 D95 -0.00563 0.00000 0.00001 0.00000 0.00001 -0.00563 D96 3.13755 -0.00000 -0.00000 0.00000 -0.00000 3.13755 D97 -0.00038 -0.00000 -0.00000 -0.00000 -0.00001 -0.00039 D98 -3.13676 -0.00000 -0.00001 0.00000 -0.00001 -3.13677 D99 3.13961 0.00000 0.00001 -0.00000 0.00000 3.13961 D100 0.00322 0.00000 -0.00000 0.00000 0.00000 0.00323 D101 -3.11104 0.00000 0.00001 -0.00001 -0.00000 -3.11105 D102 0.01922 0.00000 0.00003 -0.00001 0.00002 0.01924 D103 -0.00132 -0.00000 -0.00001 -0.00001 -0.00001 -0.00133 D104 3.12895 0.00000 0.00001 -0.00000 0.00000 3.12895 D105 -0.02427 0.00000 0.00002 0.00001 0.00003 -0.02424 D106 3.10850 -0.00000 -0.00003 0.00002 -0.00001 3.10849 D107 -3.13346 0.00000 0.00004 0.00000 0.00004 -3.13342 D108 -0.00069 -0.00000 -0.00000 0.00001 0.00000 -0.00069 D109 -3.14080 0.00000 0.00002 -0.00000 0.00001 -3.14079 D110 0.00246 0.00000 0.00001 -0.00000 0.00001 0.00246 D111 0.01220 0.00000 0.00000 -0.00001 -0.00000 0.01219 D112 -3.12773 -0.00000 -0.00001 -0.00000 -0.00001 -3.12774 D113 -3.14141 -0.00000 -0.00000 0.00001 0.00001 -3.14141 D114 -0.00175 -0.00000 -0.00002 0.00001 -0.00001 -0.00176 D115 -0.00149 0.00000 0.00001 0.00001 0.00001 -0.00148 D116 3.13817 -0.00000 -0.00001 0.00000 -0.00001 3.13816 D117 -0.00053 -0.00000 -0.00002 -0.00000 -0.00002 -0.00055 D118 3.14125 -0.00000 -0.00003 -0.00001 -0.00003 3.14122 D119 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D120 0.00163 -0.00000 -0.00001 -0.00000 -0.00001 0.00162 D121 3.13453 -0.00000 -0.00003 0.00000 -0.00002 3.13450 D122 0.00164 0.00000 0.00002 -0.00000 0.00002 0.00165 D123 -0.00725 -0.00000 -0.00002 0.00001 -0.00001 -0.00727 D124 -3.14014 0.00000 0.00003 0.00000 0.00003 -3.14011 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000363 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-2.861877D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003743 7.876529 6.631095 2 9 0 -2.037028 10.798923 2.859936 3 9 0 2.342081 9.516952 -0.057508 4 8 0 1.068437 8.394055 4.422466 5 7 0 1.132548 11.116141 5.112518 6 7 0 2.111645 10.809794 5.992484 7 7 0 2.806463 12.409933 4.556678 8 7 0 -0.505596 7.375515 6.475064 9 7 0 3.789902 4.382575 12.017777 10 6 0 3.088120 11.611677 5.619936 11 6 0 1.571765 12.064819 4.262907 12 6 0 -0.112521 10.386996 5.120421 13 6 0 -0.073886 9.166393 4.164604 14 6 0 -1.363314 8.305022 4.347145 15 6 0 -1.347258 7.085106 3.418010 16 6 0 -1.492533 7.846480 5.774505 17 6 0 -2.215679 7.206481 8.006631 18 6 0 -0.890198 7.013136 7.750676 19 6 0 3.003246 4.831804 11.298674 20 6 0 0.112398 6.461263 8.677421 21 6 0 -0.129333 6.399475 10.053036 22 6 0 0.812299 5.864688 10.914060 23 6 0 2.024245 5.386504 10.408593 24 6 0 2.280164 5.453557 9.037224 25 6 0 1.330331 5.987007 8.182912 26 6 0 0.038771 9.658087 2.727441 27 6 0 1.155011 9.346316 1.957303 28 6 0 1.257131 9.832037 0.665147 29 6 0 0.283174 10.631260 0.093029 30 6 0 -0.835660 10.950662 0.851969 31 6 0 -0.934587 10.461702 2.140507 32 1 0 4.037337 11.627556 6.135849 33 1 0 0.962479 12.462148 3.463771 34 1 0 0.964549 8.014243 5.313008 35 1 0 -2.224904 8.931497 4.106376 36 1 0 -2.763548 6.975415 8.907171 37 1 0 -1.054916 6.790403 10.460684 38 1 0 0.620370 5.822153 11.979951 39 1 0 3.222279 5.085605 8.647577 40 1 0 1.524145 6.036200 7.118600 41 1 0 1.941990 8.734633 2.376235 42 1 0 0.407201 10.991164 -0.920844 43 1 0 -1.632922 11.572040 0.462341 44 1 0 -0.928012 11.056646 4.845583 45 1 0 -0.261671 10.050404 6.145803 46 1 0 -0.449654 6.493830 3.604024 47 1 0 -2.225885 6.459176 3.588521 48 1 0 -1.344597 7.399004 2.372655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867911 0.000000 3 F 8.718155 5.415859 0.000000 4 O 4.661386 4.227151 4.790954 0.000000 5 N 5.469010 3.901405 5.545227 2.808921 0.000000 6 N 5.931194 5.198506 6.190876 3.064153 1.351599 7 N 7.655942 5.379004 5.465867 4.377902 2.187429 8 N 2.552665 5.209045 7.441069 2.779957 4.304919 9 N 9.347602 12.609071 13.201156 9.010388 10.004251 10 C 7.216963 5.877525 6.097362 3.983233 2.080213 11 C 6.639680 4.073599 5.074544 3.708545 1.347122 12 C 4.116277 2.997199 5.795947 2.419425 1.442884 13 C 4.041211 2.867271 4.877092 1.402819 2.481037 14 C 2.844475 2.980810 5.882151 2.434546 3.836342 15 C 3.700569 3.818333 5.621772 2.925382 5.026932 16 C 1.737356 4.184268 7.176846 2.947272 4.244993 17 C 1.721077 6.279014 9.546821 5.004197 5.905248 18 C 2.542829 6.290210 8.813879 4.101240 5.280723 19 C 8.193935 11.498834 12.302465 7.982190 9.014485 20 C 3.987576 7.568253 9.518808 4.770150 5.951230 21 C 4.706761 8.644948 10.865066 6.092316 6.946078 22 C 6.078937 9.865812 11.664243 6.971664 7.831871 23 C 6.763903 10.137576 11.256149 6.767026 7.853170 24 C 6.291258 9.239588 9.961384 5.604534 6.984641 25 C 4.976206 7.926393 9.021567 4.472518 5.981175 26 C 5.260166 2.372341 3.616780 2.351829 3.001811 27 C 6.426495 3.621316 2.344721 2.644112 3.617758 28 C 7.587595 4.074734 1.341128 4.027512 4.630719 29 C 7.819122 3.614861 2.345942 4.936168 5.113885 30 C 6.895591 2.344833 3.602875 4.786468 4.696116 31 C 5.579418 1.358924 4.057139 3.673501 3.678884 32 H 7.993264 6.950981 6.759158 4.712279 3.121946 33 H 6.840377 3.482524 4.793421 4.180874 2.135187 34 H 4.183737 4.772993 5.744403 0.973711 3.112907 35 H 2.844952 2.253040 6.207901 3.351843 4.130070 36 H 2.459720 7.191390 10.625080 6.067060 6.835537 37 H 4.432082 8.648939 11.384464 6.598515 7.218025 38 H 6.779743 10.724023 12.708904 7.995687 8.686212 39 H 7.114689 9.684994 9.807655 5.782425 7.295957 40 H 4.911847 7.314485 8.017554 3.610579 5.475721 41 H 6.580307 4.508640 2.587509 2.250811 3.716722 42 H 8.852529 4.506164 2.581164 5.977723 6.078092 43 H 7.320483 2.551367 4.504917 5.751480 5.429531 44 H 4.196410 2.288914 6.091344 3.354732 2.078630 45 H 3.532732 3.809080 6.748716 2.735429 2.036497 46 H 4.195043 4.648359 5.508164 2.566184 5.113187 47 H 3.445462 4.404533 6.596199 3.910471 5.940452 48 H 4.595118 3.503763 4.897243 3.318823 5.240249 6 7 8 9 10 6 N 0.000000 7 N 2.259371 0.000000 8 N 4.344779 6.324184 0.000000 9 N 8.968268 11.003346 7.624347 0.000000 10 C 1.317312 1.359066 5.620597 9.679090 0.000000 11 C 2.204086 1.315251 5.585574 11.138896 2.084753 12 C 2.426143 3.595908 3.325444 9.942610 3.463158 13 C 3.289142 4.355535 2.954968 9.974271 4.253903 14 C 4.588722 5.855019 2.475419 10.038915 5.689397 15 C 5.697826 6.848631 3.184072 10.375456 6.709016 16 C 4.671064 6.386672 1.298705 8.881510 5.931524 17 C 5.980500 8.012490 2.301880 7.754402 7.296050 18 C 5.149457 7.279584 1.380733 6.857940 6.443109 19 C 8.042821 10.145013 6.484571 1.156608 8.844318 20 C 5.487768 7.721735 2.463362 5.385440 6.688042 21 C 6.400076 8.657624 3.727749 4.825816 7.561179 22 C 7.096779 9.339873 4.870743 3.504422 8.138488 23 C 6.994406 9.175256 5.082216 2.591311 7.925645 24 C 6.163450 8.291168 4.244885 3.508561 7.088942 25 C 5.354222 7.522135 2.866240 4.830102 6.426164 26 C 4.035313 4.310324 4.421668 11.323089 4.634822 27 C 4.397682 4.343938 5.201138 11.523650 4.720557 28 C 5.483313 4.918332 6.549568 12.844990 5.574009 29 C 6.178896 5.427230 7.207801 13.911967 6.275001 30 C 5.927170 5.396240 6.671568 13.755394 6.210193 31 C 4.923254 4.860961 5.338255 12.523460 5.441603 32 H 2.097040 2.149638 6.231625 9.335312 1.080477 33 H 3.231911 2.144167 6.090728 12.101440 3.144948 34 H 3.097195 4.825637 1.979817 8.131763 4.188710 35 H 5.088326 6.133265 3.314782 10.929815 6.140232 36 H 6.853128 8.915481 3.342689 7.703661 8.157380 37 H 6.793189 9.019238 4.065621 5.629781 7.990135 38 H 7.934117 10.162816 5.829624 3.481344 8.947523 39 H 6.406977 8.399651 4.884727 3.489225 7.195431 40 H 4.939685 6.988008 2.515502 5.645358 5.981468 41 H 4.172808 4.359986 4.963695 10.738459 4.484707 42 H 7.122649 6.145943 8.282848 14.917239 7.096067 43 H 6.722000 6.097032 7.418525 14.650035 6.992180 44 H 3.258195 3.982607 4.047761 10.873928 4.127590 45 H 2.496559 4.184034 2.706093 9.111510 3.732989 46 H 5.558105 6.819833 3.003892 9.655179 6.540039 47 H 6.597051 7.853240 3.482987 10.561928 7.675517 48 H 6.056588 6.863722 4.187390 11.335356 6.923903 11 12 13 14 15 11 C 0.000000 12 C 2.527299 0.000000 13 C 3.334472 1.550790 0.000000 14 C 4.770520 2.548932 1.561380 0.000000 15 C 5.833703 3.914748 2.551594 1.533540 0.000000 16 C 5.428557 2.964199 2.519227 1.504763 2.480698 17 C 7.208581 4.782170 4.815568 3.914735 4.671652 18 C 6.614023 4.348097 4.261782 3.671080 4.357302 19 C 10.191548 8.873499 8.896761 8.913689 9.279501 20 C 7.281314 5.302284 5.264783 4.932389 5.493740 21 C 8.277406 6.342814 6.506346 6.140929 6.780634 22 C 9.124486 7.407619 7.565826 7.335727 7.895814 23 C 9.087028 7.585213 7.594544 7.532228 7.944843 24 C 8.185641 6.738332 6.562707 6.588067 6.884455 25 C 7.236333 5.551628 5.312919 5.228960 5.574908 26 C 3.240384 2.506103 1.523120 2.533786 3.003030 27 C 3.588837 3.563000 2.532734 3.624583 3.675334 28 C 4.245961 4.693974 3.802748 4.770286 4.680462 29 C 4.593848 5.048852 4.341780 5.120529 5.127281 30 C 4.321058 4.365814 3.838941 4.415211 4.667850 31 C 3.654636 3.092129 2.552568 3.115178 3.633691 32 H 3.127004 4.448753 5.181243 6.588302 7.550785 33 H 1.080611 2.864677 3.525227 4.844725 5.852312 34 H 4.228307 2.612876 1.929929 2.537004 3.130298 35 H 4.925129 2.758427 2.164589 1.092144 2.157144 36 H 8.140403 5.745111 5.875934 4.952003 5.669991 37 H 8.551687 6.507072 6.800615 6.305912 7.054897 38 H 9.971399 8.272126 8.529101 8.267972 8.875440 39 H 8.405888 7.187939 6.900332 7.063004 7.226828 40 H 6.670944 5.059725 4.591067 4.600645 4.799950 41 H 3.845352 3.805505 2.729182 3.872220 3.824314 42 H 5.420352 6.093604 5.424299 6.172665 6.095988 43 H 4.995713 5.041196 4.682359 5.083090 5.380535 44 H 2.757682 1.090409 2.183191 2.830082 4.241092 45 H 3.311292 1.089471 2.177587 2.737727 4.172811 46 H 5.962900 4.191641 2.756454 2.160421 1.090825 47 H 6.804423 4.716015 3.505994 2.174094 1.092176 48 H 5.817908 4.242208 2.819478 2.172518 1.091470 16 17 18 19 20 16 C 0.000000 17 C 2.432062 0.000000 18 C 2.227672 1.363743 0.000000 19 C 7.734129 6.611643 5.701352 0.000000 20 C 3.594656 2.534808 1.472623 4.228843 0.000000 21 C 4.717835 3.031810 2.501271 3.717830 1.398059 22 C 5.971163 4.407063 3.771529 2.452555 2.418330 23 C 6.316169 5.201798 4.266666 1.434705 2.794141 24 C 5.532149 4.934316 3.760145 2.454298 2.417466 25 C 4.150497 3.753982 2.484053 3.720365 1.397433 26 C 3.861529 6.242015 5.752533 10.273615 6.754803 27 C 4.881601 7.248090 6.571893 10.538407 7.387189 28 C 6.132587 8.535300 7.922244 11.879527 8.767501 29 C 6.571704 8.977665 8.550273 12.907323 9.545147 30 C 5.856516 8.192224 7.943503 12.700838 9.071451 31 C 4.511832 6.830013 6.585482 11.448769 7.735046 32 H 6.708693 7.883269 6.941264 8.596880 6.968165 33 H 5.715852 7.639391 7.176468 11.125313 7.994711 34 H 2.505669 4.245225 3.222503 7.079012 3.802261 35 H 2.120444 4.264710 4.329257 9.791333 5.697323 36 H 3.491107 1.079131 2.201895 6.600778 2.930563 37 H 4.823597 2.746429 2.724130 4.583341 2.156613 38 H 6.860745 5.074132 4.646184 2.668900 3.401941 39 H 6.173041 5.871994 4.629501 2.672210 3.400689 40 H 3.766172 4.018015 2.680107 4.594707 2.145607 41 H 4.912534 7.163994 6.314226 9.796339 6.944102 42 H 7.637128 10.045055 9.628250 13.928165 10.617608 43 H 6.489883 8.735789 8.628735 13.577590 9.831262 44 H 3.389210 5.145297 4.979053 9.790089 6.073136 45 H 2.551502 3.920296 3.492229 8.027799 4.408055 46 H 2.761928 4.796839 4.202199 8.596075 5.104539 47 H 2.690900 4.480877 4.406184 9.457199 5.600399 48 H 3.434342 5.704168 5.410959 10.255149 6.538522 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406331 1.397487 0.000000 24 C 2.780703 2.417885 1.396654 0.000000 25 C 2.407927 2.782533 2.407442 1.384414 0.000000 26 C 8.019423 9.055879 9.010473 7.906661 6.701277 27 C 8.710586 9.615752 9.373366 8.157502 7.076291 28 C 10.091443 10.998998 10.737131 9.503124 8.444312 29 C 10.829585 11.836169 11.702549 10.525931 9.386790 30 C 10.289404 11.394234 11.422258 10.340451 9.114390 31 C 8.930747 10.057802 10.142661 9.109383 7.852605 32 H 7.748440 8.151246 7.826851 7.044423 6.582867 33 H 9.020337 9.952680 9.971090 9.050969 8.020789 34 H 5.125614 6.001296 5.830348 4.707202 3.532681 35 H 6.794507 8.060675 8.386906 7.530270 6.158560 36 H 2.929812 4.248294 5.263256 5.269914 4.273329 37 H 1.084299 2.132836 3.384506 3.864732 3.394568 38 H 2.146708 1.083868 2.151702 3.398591 3.866358 39 H 3.864566 3.398811 2.151047 1.083879 2.146603 40 H 3.387753 3.865444 3.390614 2.142932 1.082933 41 H 8.287135 9.077843 8.702615 7.432940 6.452989 42 H 11.907876 12.903868 12.742966 11.547130 10.429387 43 H 10.999892 12.156948 12.270438 11.237291 9.979011 44 H 7.031692 8.173832 8.474280 7.697848 6.476042 45 H 5.349137 6.435053 6.719282 5.996019 4.816168 46 H 6.457652 7.444795 7.324515 6.168772 4.938769 47 H 6.796252 7.952830 8.107257 7.141716 5.829069 48 H 7.839909 8.942144 8.942905 7.831995 6.550425 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401608 1.384204 0.000000 29 C 2.819029 2.426252 1.383716 0.000000 30 C 2.439831 2.785402 2.380336 1.389171 0.000000 31 C 1.392018 2.375725 2.716025 2.388274 1.381737 32 H 5.611113 5.565259 6.393904 7.183454 7.219672 33 H 3.042726 3.466255 3.851831 3.895575 3.512748 34 H 3.200694 3.615446 4.999259 5.878880 5.635971 35 H 2.748384 4.026713 4.977710 5.028578 4.074088 36 H 7.296491 8.323277 9.605057 10.016826 9.187253 37 H 8.320024 9.150080 10.514259 11.136917 10.472976 38 H 10.033025 10.637624 12.021207 12.827319 12.339109 39 H 8.129596 8.196769 9.492609 10.610039 10.565854 40 H 5.882744 6.142647 7.491778 8.486061 8.306099 41 H 2.144377 1.081201 2.145029 3.400279 3.866460 42 H 3.901643 3.398305 2.140402 1.082983 2.165459 43 H 3.404181 3.867988 3.379519 2.166305 1.083303 44 H 2.716093 3.950491 4.873455 4.922874 3.996087 45 H 3.453893 4.477305 5.691400 6.104942 5.400427 46 H 3.319559 3.663784 4.763795 5.475623 5.252253 47 H 4.012874 4.735706 5.661600 5.993340 5.440119 48 H 2.672646 3.195713 3.950219 4.277127 3.896894 31 32 33 34 35 31 C 0.000000 32 H 6.483980 0.000000 33 H 3.058050 4.158281 0.000000 34 H 4.434133 4.814054 4.817005 0.000000 35 H 2.805546 7.113589 4.799775 3.531278 0.000000 36 H 7.828604 8.693369 8.580100 5.281655 5.211912 37 H 9.094958 8.248229 9.230133 5.663443 6.806643 38 H 10.988993 8.918066 10.804254 7.026510 8.930665 39 H 9.408715 7.054801 9.294726 4.979319 8.067540 40 H 7.100130 6.208478 7.413909 2.736049 5.613520 41 H 3.363484 5.185960 4.004565 3.177890 4.516098 42 H 3.384168 7.961143 4.658001 6.930628 6.036816 43 H 2.129967 8.021446 4.066568 6.552384 4.538931 44 H 2.769736 5.161920 2.731080 3.613376 2.597039 45 H 4.082203 4.579189 3.808983 2.518554 3.043928 46 H 4.256882 7.273126 6.134705 2.689285 3.057137 47 H 4.447968 8.510522 6.798302 3.946005 2.525975 48 H 3.098729 7.810730 5.669970 3.788978 2.475735 36 37 38 39 40 36 H 0.000000 37 H 2.316691 0.000000 38 H 4.714116 2.460134 0.000000 39 H 6.282427 4.948544 4.291520 0.000000 40 H 4.739770 4.288345 4.949279 2.474886 0.000000 41 H 8.239542 8.838539 10.122281 7.367786 5.472308 42 H 11.080152 12.219794 13.899447 11.591159 9.509568 43 H 9.681034 11.097973 13.068812 11.517157 9.215116 44 H 6.043355 7.053105 8.983129 8.205694 6.031961 45 H 4.831159 5.465806 7.259021 6.560946 4.499923 46 H 5.805979 6.889708 8.470670 6.395594 4.056791 47 H 5.370626 6.979076 8.883865 7.560637 5.167503 48 H 6.700205 8.116066 9.932154 8.098322 5.710596 41 42 43 44 45 41 H 0.000000 42 H 4.279981 0.000000 43 H 4.949127 2.532335 0.000000 44 H 4.441433 5.919355 4.469377 0.000000 45 H 4.560374 7.160302 6.041311 1.774008 0.000000 46 H 3.499803 6.436974 6.087570 4.752850 4.375522 47 H 4.900869 6.914220 6.022125 4.939779 4.826463 48 H 3.547615 5.178759 4.598550 4.434779 4.737014 46 47 48 46 H 0.000000 47 H 1.776636 0.000000 48 H 1.771025 1.771518 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338048 0.0735404 0.0655831 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1392646869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0981580151 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000783 -0.000199 0.000369 Rot= 1.000000 0.000011 -0.000008 0.000019 Ang= 0.00 deg. B after Tr= -0.000024 0.000003 0.000023 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002819 -0.000000626 -0.000000568 2 9 -0.000000043 0.000000588 -0.000000724 3 9 -0.000000153 0.000000292 -0.000000045 4 8 -0.000000998 -0.000003547 0.000003212 5 7 0.000002847 -0.000000297 0.000006307 6 7 -0.000003884 -0.000001346 -0.000001024 7 7 -0.000000151 0.000000889 -0.000001406 8 7 0.000002830 0.000000915 0.000001990 9 7 -0.000002550 0.000001163 -0.000001609 10 6 -0.000000564 0.000001246 0.000000057 11 6 0.000000404 0.000002890 -0.000002705 12 6 0.000000090 0.000002962 0.000000357 13 6 -0.000003304 -0.000002270 -0.000001703 14 6 0.000002904 -0.000000968 0.000001139 15 6 0.000001629 -0.000000400 -0.000000004 16 6 -0.000005441 0.000001771 -0.000002570 17 6 -0.000000335 0.000000108 -0.000001015 18 6 -0.000000669 -0.000001826 0.000001320 19 6 0.000002955 -0.000000993 0.000002504 20 6 0.000000927 -0.000000474 -0.000000285 21 6 0.000001582 -0.000000525 -0.000000875 22 6 0.000000932 -0.000000441 -0.000001150 23 6 -0.000002007 0.000000345 0.000000514 24 6 -0.000000546 0.000000145 0.000001053 25 6 -0.000000961 0.000000206 -0.000000767 26 6 0.000001400 -0.000001402 0.000000405 27 6 -0.000000451 -0.000000661 0.000001595 28 6 0.000001286 0.000001254 -0.000001917 29 6 0.000000115 0.000000660 -0.000000094 30 6 0.000000206 0.000000359 -0.000000930 31 6 -0.000001331 0.000001033 -0.000001169 32 1 0.000000270 0.000000354 0.000000796 33 1 0.000000355 -0.000000011 0.000001029 34 1 0.000001046 0.000000184 -0.000001951 35 1 -0.000001022 -0.000000868 -0.000000251 36 1 -0.000000435 -0.000000205 0.000000199 37 1 -0.000000840 -0.000000313 0.000000118 38 1 -0.000000107 -0.000000180 -0.000000175 39 1 0.000000316 0.000000105 0.000000201 40 1 -0.000000248 0.000000082 0.000000802 41 1 0.000000272 0.000000305 -0.000000312 42 1 0.000000662 0.000000143 -0.000000125 43 1 0.000000011 -0.000000186 0.000000007 44 1 0.000000596 -0.000000456 0.000000529 45 1 -0.000000811 -0.000000502 0.000001120 46 1 -0.000000430 0.000000275 -0.000000273 47 1 0.000000810 0.000000065 -0.000000395 48 1 0.000000018 0.000000159 -0.000001210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006307 RMS 0.000001439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005714 RMS 0.000001006 Search for a local minimum. Step number 228 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 DE= -2.24D-09 DEPred=-2.86D-09 R= 7.81D-01 Trust test= 7.81D-01 RLast= 5.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00228 0.00273 0.00327 0.00376 0.00429 Eigenvalues --- 0.00737 0.00832 0.01045 0.01384 0.01476 Eigenvalues --- 0.01621 0.01683 0.01790 0.01843 0.01899 Eigenvalues --- 0.01972 0.02012 0.02090 0.02119 0.02164 Eigenvalues --- 0.02190 0.02213 0.02261 0.02332 0.02343 Eigenvalues --- 0.02421 0.02558 0.02594 0.02647 0.02881 Eigenvalues --- 0.03227 0.03660 0.03905 0.04341 0.04568 Eigenvalues --- 0.04656 0.04818 0.05113 0.05295 0.05508 Eigenvalues --- 0.05609 0.05800 0.06066 0.06316 0.06996 Eigenvalues --- 0.07606 0.07746 0.08716 0.09122 0.11575 Eigenvalues --- 0.11883 0.12968 0.13407 0.13935 0.14288 Eigenvalues --- 0.14367 0.14739 0.15234 0.15249 0.15542 Eigenvalues --- 0.15616 0.15747 0.15855 0.16104 0.17337 Eigenvalues --- 0.17522 0.18151 0.18790 0.19257 0.19752 Eigenvalues --- 0.20127 0.21208 0.21397 0.21577 0.22238 Eigenvalues --- 0.22334 0.22421 0.22904 0.22971 0.23042 Eigenvalues --- 0.23894 0.24263 0.25193 0.25566 0.26930 Eigenvalues --- 0.27652 0.28449 0.28686 0.28768 0.29983 Eigenvalues --- 0.30775 0.31351 0.32612 0.32977 0.33711 Eigenvalues --- 0.33925 0.34386 0.34634 0.34800 0.35318 Eigenvalues --- 0.35343 0.35495 0.35553 0.35760 0.35879 Eigenvalues --- 0.35948 0.36060 0.36177 0.36677 0.37298 Eigenvalues --- 0.37434 0.37607 0.38156 0.39408 0.39960 Eigenvalues --- 0.40993 0.41131 0.41955 0.42785 0.43265 Eigenvalues --- 0.44517 0.44756 0.45980 0.46568 0.47118 Eigenvalues --- 0.47738 0.48675 0.49297 0.50537 0.50701 Eigenvalues --- 0.51658 0.52208 0.53164 0.54079 0.56700 Eigenvalues --- 0.61181 0.62436 1.26399 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-7.26821000D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.84344 0.15656 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28313 -0.00000 -0.00001 -0.00001 -0.00001 3.28311 R2 3.25236 -0.00000 -0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 -0.00000 -0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 -0.00000 -0.00000 0.00000 -0.00000 2.53436 R5 2.65094 0.00000 -0.00000 0.00001 0.00001 2.65095 R6 1.84005 -0.00000 -0.00000 -0.00000 -0.00000 1.84004 R7 2.55415 -0.00000 -0.00000 -0.00001 -0.00001 2.55414 R8 2.54569 0.00000 0.00000 0.00001 0.00001 2.54570 R9 2.72666 0.00000 -0.00000 0.00000 0.00000 2.72666 R10 2.48936 0.00000 0.00000 0.00000 0.00000 2.48936 R11 2.56826 0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 -0.00000 -0.00000 -0.00000 -0.00000 2.48546 R13 2.45420 0.00000 0.00000 0.00001 0.00001 2.45421 R14 2.60921 0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 -0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R18 2.93057 0.00001 0.00000 0.00001 0.00002 2.93058 R19 2.06058 -0.00000 -0.00000 -0.00000 -0.00000 2.06057 R20 2.05880 0.00000 -0.00000 0.00000 0.00000 2.05881 R21 2.95058 -0.00000 -0.00000 -0.00001 -0.00001 2.95057 R22 2.87828 0.00000 -0.00000 0.00001 0.00001 2.87829 R23 2.89797 0.00000 0.00000 0.00000 0.00000 2.89797 R24 2.84359 0.00000 -0.00000 0.00000 0.00000 2.84359 R25 2.06385 0.00000 0.00000 0.00000 0.00000 2.06386 R26 2.06136 -0.00000 -0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 0.00000 0.00000 -0.00000 0.00000 2.57710 R30 2.03926 0.00000 0.00000 -0.00000 0.00000 2.03926 R31 2.78285 0.00000 -0.00000 0.00000 0.00000 2.78286 R32 2.71120 0.00000 0.00000 0.00000 0.00000 2.71120 R33 2.64195 -0.00000 -0.00000 -0.00000 -0.00000 2.64195 R34 2.64077 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 -0.00000 0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 0.00000 0.00000 -0.00000 0.00000 2.04903 R37 2.64087 -0.00000 -0.00000 -0.00000 -0.00001 2.64086 R38 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 -0.00000 -0.00000 -0.00000 2.63929 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61616 R41 2.04823 0.00000 0.00000 -0.00000 0.00000 2.04824 R42 2.04645 -0.00000 0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 0.00000 -0.00000 0.00000 0.00000 2.62958 R44 2.63053 0.00000 0.00000 0.00001 0.00001 2.63054 R45 2.61577 0.00000 -0.00000 0.00001 0.00001 2.61577 R46 2.04317 -0.00000 -0.00000 0.00000 0.00000 2.04317 R47 2.61484 -0.00000 -0.00000 0.00000 -0.00000 2.61484 R48 2.62515 -0.00000 -0.00000 0.00000 0.00000 2.62515 R49 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R50 2.61110 0.00000 0.00000 -0.00000 0.00000 2.61111 R51 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 0.00000 0.00000 0.00000 0.00001 1.55984 A2 1.87129 0.00000 0.00000 0.00000 0.00000 1.87129 A3 1.91139 0.00000 0.00000 0.00000 0.00000 1.91139 A4 2.10248 0.00000 -0.00000 0.00001 0.00001 2.10248 A5 2.26617 -0.00000 0.00000 -0.00001 -0.00001 2.26616 A6 1.78736 -0.00000 0.00000 -0.00000 -0.00000 1.78736 A7 1.78767 -0.00000 0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 0.00000 -0.00000 0.00000 0.00000 1.96260 A9 2.00995 0.00000 -0.00000 0.00000 0.00000 2.00995 A10 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 -0.00000 -0.00000 0.00000 -0.00000 2.14956 A12 1.92836 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 0.00000 0.00000 -0.00000 -0.00000 2.14303 A14 2.21180 -0.00000 -0.00000 0.00000 0.00000 2.21180 A15 1.95290 0.00000 0.00001 0.00001 0.00001 1.95291 A16 1.91094 -0.00000 -0.00000 -0.00000 -0.00001 1.91093 A17 1.85398 -0.00000 0.00000 0.00000 0.00001 1.85398 A18 1.92480 -0.00000 -0.00000 -0.00000 -0.00000 1.92479 A19 1.91806 -0.00000 0.00000 -0.00001 -0.00001 1.91805 A20 1.90136 0.00000 -0.00000 0.00000 -0.00000 1.90135 A21 1.91807 0.00000 0.00000 -0.00000 0.00000 1.91807 A22 1.92544 -0.00000 -0.00000 -0.00002 -0.00002 1.92542 A23 1.86601 0.00000 0.00000 0.00000 0.00000 1.86601 A24 1.91940 0.00000 -0.00000 0.00001 0.00001 1.91940 A25 1.90637 -0.00000 0.00000 0.00000 0.00000 1.90637 A26 1.92782 0.00000 -0.00000 0.00001 0.00000 1.92782 A27 1.93839 -0.00000 0.00000 -0.00001 -0.00001 1.93838 A28 1.92828 -0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88522 0.00000 0.00000 0.00001 0.00001 1.88523 A30 1.91049 0.00000 -0.00000 0.00001 0.00001 1.91050 A31 1.90816 -0.00000 -0.00000 -0.00001 -0.00001 1.90815 A32 1.89248 -0.00000 -0.00000 -0.00001 -0.00001 1.89248 A33 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A34 1.93145 0.00000 0.00000 -0.00000 -0.00000 1.93145 A35 1.93000 0.00000 0.00000 -0.00000 -0.00000 1.93000 A36 1.90150 -0.00000 -0.00000 0.00000 -0.00000 1.90149 A37 1.89358 0.00000 -0.00000 0.00000 0.00000 1.89358 A38 1.89263 -0.00000 -0.00000 -0.00000 -0.00000 1.89263 A39 1.98377 -0.00000 -0.00000 -0.00000 -0.00000 1.98376 A40 2.13780 0.00000 0.00000 -0.00000 0.00000 2.13780 A41 2.16148 0.00000 -0.00000 0.00000 0.00000 2.16148 A42 1.92862 0.00000 -0.00000 -0.00000 -0.00000 1.92862 A43 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A44 2.23918 -0.00000 -0.00000 0.00000 0.00000 2.23918 A45 1.98988 -0.00000 -0.00000 -0.00000 -0.00000 1.98988 A46 2.08302 0.00000 -0.00000 0.00000 0.00000 2.08302 A47 2.21023 0.00000 0.00000 -0.00000 0.00000 2.21023 A48 2.11538 -0.00000 -0.00000 -0.00000 -0.00000 2.11537 A49 2.09192 0.00000 0.00000 0.00001 0.00001 2.09193 A50 2.07588 -0.00000 0.00000 -0.00000 -0.00000 2.07588 A51 2.10804 0.00000 -0.00000 0.00000 0.00000 2.10804 A52 2.09622 -0.00000 -0.00000 0.00000 -0.00000 2.09622 A53 2.07874 -0.00000 0.00000 -0.00000 -0.00000 2.07874 A54 2.09142 0.00000 0.00000 0.00000 0.00000 2.09142 A55 2.10213 -0.00000 0.00000 -0.00000 0.00000 2.10213 A56 2.08960 -0.00000 -0.00000 -0.00000 -0.00000 2.08960 A57 2.09402 -0.00000 -0.00000 -0.00000 -0.00000 2.09402 A58 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A59 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A60 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A61 2.08973 -0.00000 -0.00000 -0.00000 -0.00000 2.08973 A62 2.10055 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A63 2.10640 -0.00000 -0.00000 -0.00000 -0.00000 2.10640 A64 2.08099 -0.00000 0.00000 -0.00000 -0.00000 2.08099 A65 2.09578 0.00000 0.00000 0.00000 0.00000 2.09578 A66 2.10508 -0.00000 0.00000 0.00000 0.00000 2.10508 A67 2.13234 0.00000 -0.00000 0.00000 0.00000 2.13234 A68 2.04531 -0.00000 -0.00000 -0.00000 -0.00001 2.04530 A69 2.09118 0.00000 0.00000 0.00000 0.00000 2.09118 A70 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10195 -0.00000 -0.00000 -0.00000 -0.00001 2.10194 A72 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 A73 2.07411 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Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-5.066142D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003745 7.876471 6.631071 2 9 0 -2.037006 10.798973 2.859972 3 9 0 2.342041 9.516962 -0.057548 4 8 0 1.068426 8.393995 4.422431 5 7 0 1.132575 11.116118 5.112519 6 7 0 2.111714 10.809747 5.992422 7 7 0 2.806448 12.409953 4.556644 8 7 0 -0.505592 7.375504 6.475067 9 7 0 3.789884 4.382658 12.017860 10 6 0 3.088162 11.611660 5.619861 11 6 0 1.571742 12.064836 4.262918 12 6 0 -0.112488 10.386957 5.120440 13 6 0 -0.073885 9.166365 4.164595 14 6 0 -1.363313 8.305000 4.347137 15 6 0 -1.347256 7.085098 3.417982 16 6 0 -1.492534 7.846451 5.774494 17 6 0 -2.215690 7.206431 8.006613 18 6 0 -0.890203 7.013105 7.750672 19 6 0 3.003236 4.831867 11.298737 20 6 0 0.112393 6.461248 8.677428 21 6 0 -0.129346 6.399479 10.053041 22 6 0 0.812283 5.864716 10.914082 23 6 0 2.024236 5.386537 10.408635 24 6 0 2.280163 5.453568 9.037268 25 6 0 1.330332 5.986994 8.182937 26 6 0 0.038765 9.658084 2.727436 27 6 0 1.154988 9.346305 1.957275 28 6 0 1.257110 9.832062 0.665129 29 6 0 0.283170 10.631329 0.093043 30 6 0 -0.835650 10.950734 0.852001 31 6 0 -0.934579 10.461740 2.140526 32 1 0 4.037403 11.627531 6.135732 33 1 0 0.962411 12.462190 3.463830 34 1 0 0.964550 8.014182 5.312971 35 1 0 -2.224910 8.931471 4.106374 36 1 0 -2.763566 6.975359 8.907148 37 1 0 -1.054938 6.790402 10.460677 38 1 0 0.620346 5.822198 11.979972 39 1 0 3.222286 5.085620 8.647635 40 1 0 1.524154 6.036172 7.118626 41 1 0 1.941957 8.734591 2.376178 42 1 0 0.407203 10.991257 -0.920821 43 1 0 -1.632902 11.572140 0.462399 44 1 0 -0.927987 11.056609 4.845639 45 1 0 -0.261612 10.050341 6.145820 46 1 0 -0.449646 6.493828 3.603972 47 1 0 -2.225874 6.459156 3.588496 48 1 0 -1.344617 7.399014 2.372631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867935 0.000000 3 F 8.718156 5.415858 0.000000 4 O 4.661383 4.227163 4.790966 0.000000 5 N 5.469045 3.901383 5.545241 2.808966 0.000000 6 N 5.931264 5.198484 6.190838 3.064177 1.351594 7 N 7.655981 5.378940 5.465879 4.377974 2.187431 8 N 2.552660 5.209058 7.441096 2.779959 4.304918 9 N 9.347599 12.609070 13.201242 9.010421 10.004224 10 C 7.217029 5.877481 6.097329 3.983283 2.080211 11 C 6.639701 4.073539 5.074588 3.708618 1.347128 12 C 4.116299 2.997206 5.795960 2.419437 1.442886 13 C 4.041214 2.867280 4.877100 1.402822 2.481057 14 C 2.844470 2.980843 5.882155 2.434531 3.836359 15 C 3.700563 3.818377 5.621759 2.925346 5.026941 16 C 1.737349 4.184289 7.176858 2.947269 4.245013 17 C 1.721075 6.279029 9.546840 5.004207 5.905278 18 C 2.542826 6.290223 8.813909 4.101253 5.280738 19 C 8.193933 11.498832 12.302540 7.982219 9.014459 20 C 3.987574 7.568261 9.518851 4.770169 5.951232 21 C 4.706756 8.644939 10.865103 6.092333 6.946070 22 C 6.078932 9.865801 11.664292 6.971685 7.831854 23 C 6.763901 10.137577 11.256216 6.767053 7.853152 24 C 6.291258 9.239604 9.961459 5.604564 6.984632 25 C 4.976207 7.926416 9.021630 4.472544 5.981178 26 C 5.260169 2.372344 3.616784 2.351836 3.001817 27 C 6.426495 3.621316 2.344723 2.644122 3.617777 28 C 7.587601 4.074733 1.341128 4.027525 4.630722 29 C 7.819134 3.614861 2.345940 4.936182 5.113868 30 C 6.895606 2.344831 3.602873 4.786480 4.696092 31 C 5.579432 1.358923 4.057138 3.673512 3.678869 32 H 7.993345 6.950939 6.759103 4.712322 3.121944 33 H 6.840367 3.482446 4.793521 4.180953 2.135191 34 H 4.183744 4.773008 5.744415 0.973709 3.112944 35 H 2.844944 2.253085 6.207904 3.351840 4.130099 36 H 2.459718 7.191401 10.625099 6.067073 6.835569 37 H 4.432074 8.648920 11.384491 6.598530 7.218021 38 H 6.779735 10.724001 12.708949 7.995707 8.686188 39 H 7.114692 9.685019 9.807743 5.782456 7.295947 40 H 4.911851 7.314525 8.017625 3.610608 5.475733 41 H 6.580308 4.508645 2.587507 2.250825 3.716764 42 H 8.852544 4.506165 2.581160 5.977736 6.078071 43 H 7.320498 2.551361 4.504916 5.751490 5.429497 44 H 4.196405 2.288923 6.091373 3.354741 2.078626 45 H 3.532771 3.809103 6.748723 2.735426 2.036504 46 H 4.195051 4.648389 5.508137 2.566135 5.113189 47 H 3.445450 4.404592 6.596185 3.910429 5.940464 48 H 4.595104 3.503802 4.897236 3.318802 5.240261 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344796 6.324210 0.000000 9 N 8.968256 11.003379 7.624355 0.000000 10 C 1.317315 1.359067 5.620628 9.679115 0.000000 11 C 2.204088 1.315249 5.585584 11.138901 2.084752 12 C 2.426144 3.595909 3.325416 9.942560 3.463160 13 C 3.289149 4.355558 2.954968 9.974283 4.253917 14 C 4.588739 5.855035 2.475427 10.038934 5.689416 15 C 5.697826 6.848641 3.184102 10.375514 6.709021 16 C 4.671105 6.386702 1.298711 8.881521 5.931567 17 C 5.980574 8.012540 2.301881 7.754400 7.296127 18 C 5.149508 7.279630 1.380734 6.857941 6.443171 19 C 8.042812 10.145044 6.484578 1.156607 8.844345 20 C 5.487803 7.721780 2.463364 5.385440 6.688098 21 C 6.400113 8.657660 3.727745 4.825810 7.561235 22 C 7.096801 9.339905 4.870742 3.504415 8.138536 23 C 6.994411 9.175294 5.082221 2.591310 7.925683 24 C 6.163449 8.291215 4.244896 3.508566 7.088979 25 C 5.354237 7.522188 2.866251 4.830106 6.426211 26 C 4.035292 4.310320 4.421678 11.323117 4.634803 27 C 4.397659 4.343959 5.201156 11.523708 4.720544 28 C 5.483272 4.918319 6.549594 12.845056 5.573965 29 C 6.178842 5.427170 7.207828 13.912016 6.274930 30 C 5.927121 5.396163 6.671588 13.755420 6.210121 31 C 4.923222 4.860910 5.338271 12.523478 5.441556 32 H 2.097042 2.149640 6.231667 9.335356 1.080478 33 H 3.231910 2.144165 6.090727 12.101440 3.144946 34 H 3.097228 4.825704 1.979822 8.131790 4.188765 35 H 5.088360 6.133281 3.314785 10.929824 6.140259 36 H 6.853211 8.915534 3.342690 7.703657 8.157466 37 H 6.793240 9.019271 4.065613 5.629773 7.990200 38 H 7.934139 10.162841 5.829620 3.481333 8.947569 39 H 6.406961 8.399701 4.884740 3.489232 7.195456 40 H 4.939694 6.988070 2.515521 5.645363 5.981512 41 H 4.172807 4.360053 4.963719 10.738537 4.484729 42 H 7.122587 6.145869 8.282876 14.917291 7.095982 43 H 6.721946 6.096934 7.418542 14.650049 6.992097 44 H 3.258195 3.982596 4.047714 10.873853 4.127585 45 H 2.496578 4.184046 2.706046 9.111427 3.733006 46 H 5.558094 6.819843 3.003942 9.655266 6.540037 47 H 6.597057 7.853251 3.483010 10.561977 7.675527 48 H 6.056584 6.863728 4.187422 11.335429 6.923902 11 12 13 14 15 11 C 0.000000 12 C 2.527301 0.000000 13 C 3.334500 1.550799 0.000000 14 C 4.770535 2.548942 1.561376 0.000000 15 C 5.833717 3.914753 2.551583 1.533541 0.000000 16 C 5.428574 2.964201 2.519229 1.504764 2.480709 17 C 7.208605 4.782175 4.815576 3.914737 4.671663 18 C 6.614044 4.348085 4.261790 3.671087 4.357325 19 C 10.191553 8.873450 8.896770 8.913706 9.279554 20 C 7.281332 5.302257 5.264790 4.932398 5.493772 21 C 8.277409 6.342777 6.506346 6.140931 6.780663 22 C 9.124486 7.407574 7.565828 7.335733 7.895851 23 C 9.087038 7.585169 7.594554 7.532242 7.944891 24 C 8.185666 6.738297 6.562724 6.588089 6.884507 25 C 7.236365 5.551602 5.312936 5.228981 5.574953 26 C 3.240398 2.506113 1.523123 2.533790 3.003026 27 C 3.588884 3.563014 2.532740 3.624582 3.675316 28 C 4.245982 4.693986 3.802758 4.770296 4.680463 29 C 4.593824 5.048860 4.341791 5.120550 5.127306 30 C 4.321009 4.365820 3.838950 4.415236 4.667884 31 C 3.654601 3.092138 2.552577 3.115200 3.633719 32 H 3.127004 4.448756 5.181255 6.588324 7.550789 33 H 1.080609 2.864674 3.525258 4.844734 5.852331 34 H 4.228367 2.612879 1.929932 2.536998 3.130276 35 H 4.925144 2.758459 2.164595 1.092145 2.157140 36 H 8.140426 5.745117 5.875942 4.952005 5.670002 37 H 8.551685 6.507039 6.800611 6.305908 7.054917 38 H 9.971388 8.272076 8.529098 8.267973 8.875474 39 H 8.405920 7.187906 6.900352 7.063031 7.226887 40 H 6.670991 5.059711 4.591093 4.600674 4.800001 41 H 3.845437 3.805527 2.729191 3.872214 3.824278 42 H 5.420321 6.093611 5.424310 6.172689 6.096016 43 H 4.995642 5.041197 4.682365 5.083116 5.380577 44 H 2.757668 1.090408 2.183194 2.830081 4.241095 45 H 3.311298 1.089473 2.177592 2.737740 4.172816 46 H 5.962914 4.191635 2.756437 2.160423 1.090824 47 H 6.804438 4.716023 3.505984 2.174095 1.092176 48 H 5.817923 4.242217 2.819473 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432064 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734140 6.611643 5.701354 0.000000 20 C 3.594663 2.534810 1.472624 4.228844 0.000000 21 C 4.717836 3.031810 2.501269 3.717827 1.398058 22 C 5.971166 4.407062 3.771528 2.452552 2.418330 23 C 6.316179 5.201798 4.266667 1.434706 2.794142 24 C 5.532163 4.934316 3.760147 2.454300 2.417464 25 C 4.150512 3.753983 2.484056 3.720368 1.397432 26 C 3.861536 6.242025 5.752547 10.273639 6.754820 27 C 4.881608 7.248105 6.571916 10.538457 7.387220 28 C 6.132602 8.535319 7.922272 11.879585 8.767537 29 C 6.571724 8.977685 8.550300 12.907366 9.545177 30 C 5.856536 8.192240 7.943523 12.700861 9.071471 31 C 4.511848 6.830026 6.585499 11.448785 7.735061 32 H 6.708745 7.883368 6.941344 8.596927 6.968242 33 H 5.715852 7.639385 7.176470 11.125311 7.994713 34 H 2.505674 4.245244 3.222522 7.079037 3.802282 35 H 2.120440 4.264706 4.329259 9.791340 5.697326 36 H 3.491109 1.079132 2.201897 6.600778 2.930566 37 H 4.823592 2.746426 2.724126 4.583337 2.156613 38 H 6.860744 5.074129 4.646181 2.668895 3.401940 39 H 6.173059 5.871996 4.629504 2.672212 3.400688 40 H 3.766193 4.018017 2.680112 4.594710 2.145605 41 H 4.912543 7.164014 6.314256 9.796409 6.944145 42 H 7.637150 10.045076 9.628279 13.928212 10.617640 43 H 6.489901 8.735801 8.628750 13.577602 9.831275 44 H 3.389188 5.145270 4.979013 9.790015 6.073083 45 H 2.551506 3.920306 3.492203 8.027719 4.408005 46 H 2.761951 4.796870 4.202244 8.596157 5.104596 47 H 2.690904 4.480879 4.406198 9.457245 5.600422 48 H 3.434349 5.704175 5.410984 10.255215 6.538559 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406328 1.397484 0.000000 24 C 2.780698 2.417881 1.396653 0.000000 25 C 2.407924 2.782531 2.407444 1.384415 0.000000 26 C 8.019431 9.055890 9.010496 7.906693 6.701309 27 C 8.710610 9.615784 9.373411 8.157556 7.076339 28 C 10.091471 10.999034 10.737183 9.503187 8.444368 29 C 10.829603 11.836192 11.702589 10.525984 9.386841 30 C 10.289409 11.394242 11.422281 10.340489 9.114429 31 C 8.930748 10.057805 10.142677 9.109413 7.852637 32 H 7.748525 8.151322 7.826911 7.044474 6.582927 33 H 9.020316 9.952661 9.971091 9.050992 8.020816 34 H 5.125636 6.001319 5.830373 4.707225 3.532703 35 H 6.794500 8.060671 8.386912 7.530286 6.158576 36 H 2.929816 4.248295 5.263257 5.269913 4.273330 37 H 1.084300 2.132835 3.384502 3.864727 3.394566 38 H 2.146707 1.083867 2.151699 3.398586 3.866356 39 H 3.864561 3.398807 2.151045 1.083879 2.146604 40 H 3.387749 3.865442 3.390614 2.142933 1.082932 41 H 8.287176 9.077894 8.702678 7.433008 6.453047 42 H 11.907896 12.903893 12.743008 11.547187 10.429440 43 H 10.999888 12.156945 12.270451 11.237321 9.979044 44 H 7.031624 8.173757 8.474212 7.697795 6.475999 45 H 5.349082 6.434985 6.719209 5.995950 4.816111 46 H 6.457708 7.444861 7.324590 6.168849 4.938838 47 H 6.796274 7.952859 8.107296 7.141757 5.829102 48 H 7.839940 8.942185 8.942964 7.832061 6.550482 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401613 1.384208 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380334 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611088 5.565233 6.393844 7.183368 7.219592 33 H 3.042763 3.466343 3.851902 3.895591 3.512716 34 H 3.200701 3.615455 4.999272 5.878893 5.635984 35 H 2.748392 4.026713 4.977720 5.028599 4.074115 36 H 7.296500 8.323292 9.605075 10.016844 9.187266 37 H 8.320024 9.150096 10.514277 11.136925 10.472970 38 H 10.033029 10.637651 12.021237 12.827334 12.339106 39 H 8.129636 8.196833 9.492683 10.610105 10.565903 40 H 5.882787 6.142704 7.491844 8.486126 8.306154 41 H 2.144380 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140400 1.082983 2.165461 43 H 3.404185 3.867987 3.379518 2.166306 1.083303 44 H 2.716112 3.950516 4.873482 4.922899 3.996108 45 H 3.453902 4.477313 5.691409 6.104952 5.400439 46 H 3.319545 3.663753 4.763782 5.475633 5.252272 47 H 4.012873 4.735687 5.661603 5.993373 5.440165 48 H 2.672645 3.195698 3.950224 4.277157 3.896932 31 32 33 34 35 31 C 0.000000 32 H 6.483930 0.000000 33 H 3.058023 4.158280 0.000000 34 H 4.434145 4.814109 4.817063 0.000000 35 H 2.805572 7.113620 4.799776 3.531281 0.000000 36 H 7.828615 8.693482 8.580089 5.281677 5.211905 37 H 9.094950 8.248327 9.230100 5.663466 6.806628 38 H 10.988987 8.918144 10.804220 7.026533 8.930655 39 H 9.408754 7.054832 9.294764 4.979340 8.067562 40 H 7.100177 6.208526 7.413960 2.736069 5.613546 41 H 3.363486 5.185966 4.004684 3.177903 4.516096 42 H 3.384171 7.961039 4.658011 6.930641 6.036839 43 H 2.129966 8.021355 4.066501 6.552394 4.538960 44 H 2.769756 5.161918 2.731055 3.613372 2.597062 45 H 4.082219 4.579209 3.808978 2.518542 3.043969 46 H 4.256896 7.273123 6.134728 2.689257 3.057134 47 H 4.448004 8.510531 6.798317 3.945976 2.525972 48 H 3.098758 7.810725 5.669995 3.788969 2.475723 36 37 38 39 40 36 H 0.000000 37 H 2.316694 0.000000 38 H 4.714116 2.460132 0.000000 39 H 6.282427 4.948540 4.291516 0.000000 40 H 4.739770 4.288342 4.949276 2.474888 0.000000 41 H 8.239564 8.838573 10.122329 7.367863 5.472371 42 H 11.080171 12.219801 13.899462 11.591229 9.509636 43 H 9.681042 11.097956 13.068796 11.517199 9.215168 44 H 6.043327 7.053034 8.983045 8.205647 6.031936 45 H 4.831172 5.465763 7.258951 6.560875 4.499875 46 H 5.806011 6.889756 8.470734 6.395676 4.056862 47 H 5.370627 6.979089 8.883893 7.560684 5.167538 48 H 6.700210 8.116084 9.932191 8.098399 5.710662 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441463 5.919380 4.469393 0.000000 45 H 4.560386 7.160311 6.041323 1.774007 0.000000 46 H 3.499751 6.436988 6.087596 4.752843 4.375515 47 H 4.900830 6.914258 6.022184 4.939786 4.826473 48 H 3.547584 5.178794 4.598595 4.434789 4.737024 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338057 0.0735401 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1354202242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0943136436 Hartrees. 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-44707.chk" B after Tr= 0.000038 -0.000017 0.000020 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.94D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000308 -0.000000235 -0.000000254 2 9 -0.000000073 -0.000000191 0.000000031 3 9 0.000000431 0.000000331 0.000000165 4 8 0.000000051 -0.000000138 0.000000354 5 7 0.000000010 0.000000619 -0.000000369 6 7 -0.000000132 0.000000283 0.000000367 7 7 -0.000000069 0.000000052 0.000000344 8 7 -0.000000320 0.000000127 -0.000000948 9 7 -0.000000848 0.000000519 -0.000000444 10 6 -0.000000206 0.000000259 0.000000483 11 6 -0.000000828 -0.000000256 0.000000426 12 6 -0.000000086 -0.000000118 0.000000001 13 6 0.000000048 0.000000012 0.000000017 14 6 0.000000091 -0.000000216 0.000000054 15 6 0.000000070 -0.000000250 -0.000000168 16 6 0.000000584 -0.000000232 0.000000177 17 6 -0.000000258 -0.000000249 -0.000000314 18 6 0.000000072 0.000000017 -0.000000232 19 6 0.000001199 -0.000000702 0.000001183 20 6 -0.000000155 -0.000000117 -0.000000051 21 6 -0.000000401 -0.000000108 0.000000065 22 6 -0.000000695 0.000000155 0.000000140 23 6 -0.000000152 -0.000000003 0.000000094 24 6 0.000000161 -0.000000012 -0.000000431 25 6 0.000000077 0.000000076 -0.000000217 26 6 0.000000113 0.000000155 -0.000000196 27 6 0.000000197 0.000000265 -0.000000033 28 6 0.000000236 0.000000138 0.000000430 29 6 0.000000253 0.000000062 0.000000026 30 6 0.000000114 0.000000051 -0.000000029 31 6 0.000000269 -0.000000063 -0.000000012 32 1 -0.000000307 0.000000270 0.000000411 33 1 -0.000000210 0.000000124 0.000000109 34 1 0.000000285 0.000000034 -0.000000028 35 1 0.000000131 -0.000000130 -0.000000333 36 1 -0.000000194 -0.000000409 -0.000000284 37 1 -0.000000195 -0.000000304 -0.000000175 38 1 -0.000000313 -0.000000200 0.000000113 39 1 0.000000152 0.000000106 0.000000114 40 1 0.000000068 0.000000060 -0.000000002 41 1 0.000000164 0.000000269 0.000000138 42 1 0.000000261 0.000000216 -0.000000001 43 1 0.000000088 -0.000000013 -0.000000102 44 1 -0.000000273 0.000000043 -0.000000087 45 1 -0.000000160 -0.000000047 0.000000073 46 1 0.000000293 -0.000000050 -0.000000143 47 1 0.000000434 -0.000000118 -0.000000318 48 1 0.000000329 -0.000000081 -0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001199 RMS 0.000000302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000997 RMS 0.000000171 Search for a local minimum. Step number 229 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 DE= -4.26D-10 DEPred=-5.07D-10 R= 8.41D-01 Trust test= 8.41D-01 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00019 0.00193 0.00260 0.00352 0.00430 Eigenvalues --- 0.00703 0.00832 0.00992 0.01107 0.01379 Eigenvalues --- 0.01641 0.01660 0.01726 0.01807 0.01884 Eigenvalues --- 0.01932 0.02001 0.02037 0.02108 0.02138 Eigenvalues --- 0.02182 0.02210 0.02242 0.02270 0.02314 Eigenvalues --- 0.02451 0.02496 0.02605 0.02790 0.02919 Eigenvalues --- 0.03243 0.03568 0.03835 0.04403 0.04591 Eigenvalues --- 0.04650 0.04987 0.05077 0.05336 0.05460 Eigenvalues --- 0.05634 0.05713 0.06008 0.06434 0.06959 Eigenvalues --- 0.07424 0.07881 0.08532 0.09084 0.11435 Eigenvalues --- 0.11771 0.12808 0.13296 0.14040 0.14364 Eigenvalues --- 0.14400 0.14815 0.14884 0.15187 0.15522 Eigenvalues --- 0.15634 0.15708 0.15861 0.15920 0.16323 Eigenvalues --- 0.17476 0.17942 0.18717 0.18833 0.19828 Eigenvalues --- 0.19988 0.21115 0.21428 0.21564 0.22222 Eigenvalues --- 0.22336 0.22426 0.22750 0.23096 0.23242 Eigenvalues --- 0.23619 0.24077 0.24768 0.25577 0.27096 Eigenvalues --- 0.27687 0.28436 0.28649 0.29090 0.29781 Eigenvalues --- 0.30474 0.31335 0.31922 0.33424 0.33592 Eigenvalues --- 0.33854 0.34349 0.34651 0.34826 0.35254 Eigenvalues --- 0.35324 0.35352 0.35489 0.35651 0.35853 Eigenvalues --- 0.35891 0.36083 0.36421 0.36711 0.36774 Eigenvalues --- 0.37041 0.37740 0.37930 0.38641 0.39917 Eigenvalues --- 0.40590 0.40889 0.41574 0.42568 0.43360 Eigenvalues --- 0.44292 0.44548 0.45848 0.46253 0.47692 Eigenvalues --- 0.48057 0.48680 0.49386 0.49553 0.51234 Eigenvalues --- 0.51740 0.52125 0.53399 0.54509 0.57490 Eigenvalues --- 0.61025 0.62523 1.25991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-2.24791528D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86010062D-04 Quartic linear search produced a step of -0.10349. Iteration 1 RMS(Cart)= 0.00012033 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 3.28311 0.00000 0.00000 0.00001 0.00001 3.28313 R2 3.25236 0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 0.00000 0.00000 0.00000 0.00000 2.56800 R4 2.53436 0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65095 0.00000 -0.00000 0.00000 0.00000 2.65095 R6 1.84004 -0.00000 0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 0.00000 0.00000 -0.00000 0.00000 2.55414 R8 2.54570 -0.00000 -0.00000 -0.00001 -0.00001 2.54569 R9 2.72666 0.00000 -0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 -0.00000 -0.00000 -0.00000 -0.00000 2.48936 R11 2.56827 0.00000 -0.00000 0.00001 0.00001 2.56827 R12 2.48546 0.00000 0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 -0.00000 -0.00000 -0.00001 -0.00001 2.45419 R14 2.60921 0.00000 -0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 -0.00000 0.00000 -0.00001 -0.00001 2.18566 R16 2.04181 0.00000 -0.00000 0.00000 0.00000 2.04181 R17 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04205 R18 2.93058 0.00000 -0.00000 0.00001 0.00001 2.93059 R19 2.06057 0.00000 0.00000 0.00001 0.00001 2.06058 R20 2.05881 0.00000 -0.00000 0.00000 0.00000 2.05881 R21 2.95057 -0.00000 0.00000 -0.00001 -0.00001 2.95056 R22 2.87829 -0.00000 -0.00000 0.00001 0.00001 2.87829 R23 2.89797 0.00000 -0.00000 0.00001 0.00001 2.89798 R24 2.84359 -0.00000 -0.00000 0.00000 0.00000 2.84359 R25 2.06386 0.00000 -0.00000 0.00000 -0.00000 2.06386 R26 2.06136 -0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 0.00000 0.00000 2.06258 R29 2.57710 0.00000 -0.00000 0.00000 0.00000 2.57711 R30 2.03926 0.00000 -0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 0.00000 -0.00000 0.00001 0.00001 2.78286 R32 2.71120 0.00000 -0.00000 0.00002 0.00002 2.71122 R33 2.64195 0.00000 0.00000 0.00001 0.00001 2.64195 R34 2.64076 0.00000 0.00000 0.00000 0.00001 2.64077 R35 2.61441 0.00000 0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 -0.00000 -0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 0.00000 0.00000 0.00001 0.00001 2.64087 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63929 0.00000 0.00000 0.00001 0.00001 2.63930 R40 2.61616 0.00000 -0.00000 0.00001 0.00001 2.61617 R41 2.04824 0.00000 -0.00000 0.00000 0.00000 2.04824 R42 2.04644 0.00000 0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 -0.00000 -0.00000 0.00001 0.00001 2.62958 R44 2.63054 -0.00000 -0.00000 0.00000 -0.00000 2.63054 R45 2.61577 -0.00000 -0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 -0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 0.00000 -0.00000 -0.00000 -0.00000 2.61111 R51 2.04715 0.00000 0.00000 -0.00000 -0.00000 2.04714 A1 1.55984 -0.00000 -0.00000 -0.00001 -0.00001 1.55983 A2 1.87129 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000609 0.000006 NO RMS Displacement 0.000120 0.000004 NO Predicted change in Energy=-4.352887D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003810 7.876267 6.631015 2 9 0 -2.037008 10.799010 2.859960 3 9 0 2.342005 9.516891 -0.057569 4 8 0 1.068386 8.393974 4.422421 5 7 0 1.132626 11.116070 5.112540 6 7 0 2.111707 10.809656 5.992493 7 7 0 2.806590 12.409794 4.556709 8 7 0 -0.505594 7.375585 6.475078 9 7 0 3.789935 4.382819 12.017916 10 6 0 3.088215 11.611507 5.619957 11 6 0 1.571875 12.064745 4.262942 12 6 0 -0.112479 10.386981 5.120426 13 6 0 -0.073909 9.166374 4.164591 14 6 0 -1.363355 8.305050 4.347150 15 6 0 -1.347387 7.085169 3.417959 16 6 0 -1.492555 7.846461 5.774496 17 6 0 -2.215726 7.206252 8.006553 18 6 0 -0.890205 7.013089 7.750653 19 6 0 3.003298 4.831988 11.298764 20 6 0 0.112413 6.461281 8.677420 21 6 0 -0.129380 6.399397 10.053022 22 6 0 0.812262 5.864667 10.914070 23 6 0 2.024284 5.386628 10.408646 24 6 0 2.280266 5.453776 9.037291 25 6 0 1.330423 5.987176 8.182952 26 6 0 0.038742 9.658087 2.727426 27 6 0 1.154958 9.346278 1.957261 28 6 0 1.257085 9.832024 0.665111 29 6 0 0.283161 10.631310 0.093025 30 6 0 -0.835643 10.950754 0.851988 31 6 0 -0.934581 10.461767 2.140515 32 1 0 4.037439 11.627326 6.135863 33 1 0 0.962592 12.462126 3.463831 34 1 0 0.964529 8.014192 5.312975 35 1 0 -2.224939 8.931555 4.106431 36 1 0 -2.763609 6.975075 8.907057 37 1 0 -1.055024 6.790208 10.460643 38 1 0 0.620280 5.822064 11.979949 39 1 0 3.222442 5.085943 8.647674 40 1 0 1.524288 6.036446 7.118655 41 1 0 1.941908 8.734541 2.376165 42 1 0 0.407194 10.991229 -0.920842 43 1 0 -1.632878 11.572181 0.462388 44 1 0 -0.927930 11.056684 4.845589 45 1 0 -0.261664 10.050388 6.145805 46 1 0 -0.449780 6.493870 3.603883 47 1 0 -2.226010 6.459243 3.588502 48 1 0 -1.344800 7.399111 2.372615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.868058 0.000000 3 F 8.718174 5.415862 0.000000 4 O 4.661404 4.227169 4.790966 0.000000 5 N 5.469204 3.901439 5.545268 2.808950 0.000000 6 N 5.931357 5.198531 6.190923 3.064175 1.351594 7 N 7.656132 5.379036 5.465921 4.377922 2.187424 8 N 2.552662 5.209044 7.441068 2.779915 4.304823 9 N 9.347612 12.609081 13.201233 9.010424 10.004108 10 C 7.217134 5.877555 6.097422 3.983255 2.080206 11 C 6.639881 4.073633 5.074592 3.708571 1.347123 12 C 4.116474 2.997214 5.795963 2.419448 1.442886 13 C 4.041280 2.867285 4.877104 1.402824 2.481059 14 C 2.844467 2.980835 5.882159 2.434530 3.836349 15 C 3.700447 3.818318 5.621760 2.925384 5.026951 16 C 1.737356 4.184316 7.176850 2.947253 4.245010 17 C 1.721076 6.279114 9.546834 5.004206 5.905375 18 C 2.542831 6.290249 8.813883 4.101225 5.280714 19 C 8.193953 11.498846 12.302517 7.982213 9.014348 20 C 3.987582 7.568273 9.518817 4.770137 5.951157 21 C 4.706764 8.644986 10.865108 6.092344 6.946080 22 C 6.078939 9.865838 11.664293 6.971693 7.831834 23 C 6.763914 10.137586 11.256185 6.767036 7.853044 24 C 6.291271 9.239578 9.961385 5.604502 6.984435 25 C 4.976219 7.926385 9.021551 4.472464 5.980979 26 C 5.260230 2.372343 3.616788 2.351841 3.001843 27 C 6.426528 3.621318 2.344724 2.644124 3.617796 28 C 7.587636 4.074736 1.341129 4.027527 4.630754 29 C 7.819192 3.614864 2.345943 4.936185 5.113914 30 C 6.895692 2.344836 3.602875 4.786485 4.696138 31 C 5.579526 1.358925 4.057140 3.673518 3.678911 32 H 7.993422 6.951011 6.759218 4.712295 3.121940 33 H 6.840578 3.482560 4.793480 4.180902 2.135185 34 H 4.183774 4.773020 5.744414 0.973709 3.112890 35 H 2.844960 2.253086 6.207938 3.351840 4.130085 36 H 2.459717 7.191509 10.625095 6.067076 6.835703 37 H 4.432081 8.648998 11.384524 6.598565 7.218109 38 H 6.779740 10.724056 12.708971 7.995734 8.686214 39 H 7.114706 9.684967 9.807637 5.782370 7.295680 40 H 4.911865 7.314461 8.017503 3.610466 5.475443 41 H 6.580313 4.508643 2.587511 2.250820 3.716768 42 H 8.852598 4.506166 2.581164 5.977739 6.078120 43 H 7.320601 2.551366 4.504916 5.751494 5.429545 44 H 4.196674 2.288924 6.091338 3.354754 2.078625 45 H 3.532930 3.809077 6.748746 2.735470 2.036507 46 H 4.194952 4.648327 5.508081 2.566170 5.113198 47 H 3.445260 4.404551 6.596197 3.910454 5.940469 48 H 4.594994 3.503708 4.897277 3.318874 5.240288 6 7 8 9 10 6 N 0.000000 7 N 2.259376 0.000000 8 N 4.344652 6.324078 0.000000 9 N 8.968077 11.003131 7.624387 0.000000 10 C 1.317314 1.359070 5.620474 9.678854 0.000000 11 C 2.204090 1.315249 5.585485 11.138734 2.084755 12 C 2.426140 3.595902 3.325376 9.942543 3.463154 13 C 3.289152 4.355549 2.954932 9.974287 4.253916 14 C 4.588710 5.855022 2.475426 10.038971 5.689391 15 C 5.697838 6.848643 3.184169 10.375646 6.709031 16 C 4.671055 6.386679 1.298704 8.881543 5.931518 17 C 5.980605 8.012611 2.301878 7.754402 7.296156 18 C 5.149420 7.279560 1.380732 6.857956 6.443069 19 C 8.042634 10.144808 6.484609 1.156603 8.844090 20 C 5.487657 7.721636 2.463371 5.385451 6.687922 21 C 6.400058 8.657612 3.727756 4.825808 7.561155 22 C 7.096717 9.339811 4.870757 3.504409 8.138412 23 C 6.994232 9.175077 5.082243 2.591313 7.925440 24 C 6.163169 8.290888 4.244915 3.508586 7.088625 25 C 5.353954 7.521883 2.866265 4.830125 6.425875 26 C 4.035338 4.310354 4.421653 11.323123 4.634854 27 C 4.397721 4.343979 5.201128 11.523707 4.720603 28 C 5.483351 4.918374 6.549568 12.845051 5.574056 29 C 6.178925 5.427263 7.207807 13.912014 6.275038 30 C 5.927189 5.396260 6.671574 13.755424 6.210216 31 C 4.923275 4.860984 5.338256 12.523486 5.441628 32 H 2.097041 2.149644 6.231494 9.335025 1.080479 33 H 3.231911 2.144166 6.090655 12.101299 3.144949 34 H 3.097157 4.825604 1.979788 8.131790 4.188670 35 H 5.088319 6.133285 3.314766 10.929835 6.140237 36 H 6.853276 8.915649 3.342687 7.703646 8.157534 37 H 6.793269 9.019326 4.065621 5.629764 7.990218 38 H 7.934107 10.162806 5.829634 3.481318 8.947505 39 H 6.406607 8.399269 4.884761 3.489264 7.195003 40 H 4.939315 6.987663 2.515533 5.645387 5.981076 41 H 4.172860 4.360038 4.963680 10.738531 4.484767 42 H 7.122678 6.145974 8.282855 14.917288 7.096103 43 H 6.722011 6.097044 7.418533 14.650053 6.992195 44 H 3.258191 3.982588 4.047726 10.873867 4.127578 45 H 2.496574 4.184042 2.706011 9.111447 3.733001 46 H 5.558119 6.819823 3.004046 9.655447 6.540044 47 H 6.597049 7.853251 3.483078 10.562109 7.675521 48 H 6.056631 6.863764 4.187484 11.335579 6.923954 11 12 13 14 15 11 C 0.000000 12 C 2.527295 0.000000 13 C 3.334492 1.550804 0.000000 14 C 4.770532 2.548938 1.561370 0.000000 15 C 5.833718 3.914762 2.551591 1.533545 0.000000 16 C 5.428578 2.964231 2.519230 1.504764 2.480707 17 C 7.208710 4.782303 4.815613 3.914732 4.671603 18 C 6.614015 4.348114 4.261785 3.671085 4.357344 19 C 10.191395 8.873436 8.896771 8.913740 9.279675 20 C 7.281240 5.302255 5.264777 4.932405 5.493832 21 C 8.277407 6.342840 6.506371 6.140944 6.780700 22 C 9.124444 7.407616 7.565847 7.335749 7.895910 23 C 9.086892 7.585154 7.594546 7.532265 7.944993 24 C 8.185422 6.738217 6.562677 6.588107 6.884635 25 C 7.236133 5.551515 5.312878 5.228992 5.575071 26 C 3.240418 2.506113 1.523127 2.533790 3.003015 27 C 3.588879 3.563015 2.532743 3.624586 3.675321 28 C 4.246001 4.693987 3.802761 4.770300 4.680455 29 C 4.593880 5.048861 4.341795 5.120554 5.127279 30 C 4.321079 4.365818 3.838956 4.415244 4.667851 31 C 3.654663 3.092138 2.552583 3.115206 3.633687 32 H 3.127007 4.448750 5.181253 6.588291 7.550797 33 H 1.080609 2.864666 3.525249 4.844746 5.852331 34 H 4.228289 2.612882 1.929939 2.537017 3.130355 35 H 4.925157 2.758431 2.164590 1.092145 2.157135 36 H 8.140575 5.745273 5.875990 4.951999 5.669921 37 H 8.551774 6.507156 6.800663 6.305919 7.054919 38 H 9.971399 8.272150 8.529134 8.267990 8.875519 39 H 8.405589 7.187780 6.900282 7.063051 7.227044 40 H 6.670664 5.059553 4.590989 4.600683 4.800155 41 H 3.845401 3.805526 2.729188 3.872209 3.824294 42 H 5.420382 6.093611 5.424314 6.172693 6.095987 43 H 4.995726 5.041194 4.682371 5.083126 5.380538 44 H 2.757661 1.090412 2.183205 2.830110 4.241109 45 H 3.311295 1.089474 2.177601 2.737716 4.172825 46 H 5.962894 4.191658 2.756438 2.160425 1.090826 47 H 6.804444 4.716030 3.505991 2.174103 1.092176 48 H 5.817945 4.242223 2.819496 2.172524 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432061 0.000000 18 C 2.227673 1.363745 0.000000 19 C 7.734163 6.611655 5.701374 0.000000 20 C 3.594665 2.534813 1.472628 4.228859 0.000000 21 C 4.717841 3.031813 2.501275 3.717837 1.398061 22 C 5.971173 4.407064 3.771535 2.452561 2.418334 23 C 6.316192 5.201804 4.266679 1.434714 2.794149 24 C 5.532174 4.934322 3.760157 2.454314 2.417470 25 C 4.150519 3.753989 2.484063 3.720384 1.397434 26 C 3.861541 6.242060 5.752544 10.273639 6.754808 27 C 4.881605 7.248114 6.571899 10.538447 7.387195 28 C 6.132601 8.535331 7.922257 11.879570 8.767513 29 C 6.571733 8.977716 8.550297 12.907357 9.545163 30 C 5.856556 8.192297 7.943535 12.700862 9.071470 31 C 4.511871 6.830089 6.585514 11.448791 7.735064 32 H 6.708678 7.883365 6.941210 8.596604 6.968024 33 H 5.715880 7.639518 7.176468 11.125181 7.994651 34 H 2.505673 4.245250 3.222501 7.079030 3.802252 35 H 2.120437 4.264705 4.329246 9.791351 5.697316 36 H 3.491106 1.079131 2.201898 6.600780 2.930567 37 H 4.823596 2.746430 2.724131 4.583345 2.156615 38 H 6.860751 5.074128 4.646187 2.668902 3.401944 39 H 6.173072 5.872002 4.629515 2.672226 3.400694 40 H 3.766200 4.018024 2.680118 4.594725 2.145606 41 H 4.912523 7.163997 6.314220 9.796389 6.944104 42 H 7.637157 10.045106 9.628274 13.928201 10.617625 43 H 6.489929 8.735874 8.628771 13.577606 9.831282 44 H 3.389277 5.145477 4.979104 9.790039 6.073135 45 H 2.551521 3.920440 3.492246 8.027743 4.408027 46 H 2.761964 4.796828 4.202292 8.596324 5.104694 47 H 2.690892 4.480770 4.406202 9.457365 5.600474 48 H 3.434349 5.704119 5.411004 10.255350 6.538621 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406332 1.397488 0.000000 24 C 2.780702 2.417885 1.396658 0.000000 25 C 2.407928 2.782536 2.407450 1.384418 0.000000 26 C 8.019457 9.055910 9.010487 7.906646 6.701253 27 C 8.710625 9.615794 9.373392 8.157495 7.076269 28 C 10.091486 10.999043 10.737161 9.503123 8.444298 29 C 10.829627 11.836209 11.702574 10.525929 9.386781 30 C 10.289445 11.394269 11.422276 10.340447 9.114383 31 C 8.930787 10.057835 10.142678 9.109376 7.852595 32 H 7.748403 8.151151 7.826607 7.044051 6.582537 33 H 9.020339 9.952644 9.970974 9.050784 8.020622 34 H 5.125645 6.001325 5.830354 4.707167 3.532624 35 H 6.794493 8.060666 8.386913 7.530285 6.158570 36 H 2.929813 4.248289 5.263255 5.269913 4.273332 37 H 1.084299 2.132833 3.384505 3.864731 3.394569 38 H 2.146707 1.083868 2.151702 3.398592 3.866362 39 H 3.864566 3.398813 2.151050 1.083880 2.146607 40 H 3.387752 3.865445 3.390620 2.142935 1.082931 41 H 8.287175 9.077890 8.702647 7.432934 6.452961 42 H 11.907919 12.903909 12.742992 11.547129 10.429380 43 H 10.999931 12.156977 12.270451 11.237284 9.979005 44 H 7.031739 8.173846 8.474238 7.697757 6.475960 45 H 5.349166 6.435054 6.719228 5.995910 4.816056 46 H 6.457784 7.444963 7.324737 6.169025 4.939001 47 H 6.796283 7.952896 8.107396 7.141903 5.829239 48 H 7.839983 8.942253 8.943076 7.832199 6.550603 26 27 28 29 30 26 C 0.000000 27 C 1.391516 0.000000 28 C 2.401615 1.384207 0.000000 29 C 2.819038 2.426255 1.383716 0.000000 30 C 2.439837 2.785401 2.380334 1.389170 0.000000 31 C 1.392022 2.375726 2.716026 2.388275 1.381738 32 H 5.611142 5.565303 6.393950 7.183491 7.219696 33 H 3.042766 3.466304 3.851882 3.895620 3.512779 34 H 3.200709 3.615459 4.999275 5.878899 5.635994 35 H 2.748410 4.026739 4.977753 5.028634 4.074151 36 H 7.296544 8.323306 9.605092 10.016886 9.187339 37 H 8.320078 9.150138 10.514321 11.136979 10.473037 38 H 10.033068 10.637681 12.021267 12.827372 12.339153 39 H 8.129563 8.196742 9.492588 10.610019 10.565831 40 H 5.882688 6.142588 7.491731 8.486027 8.306071 41 H 2.144379 1.081200 2.145031 3.400280 3.866459 42 H 3.901651 3.398307 2.140402 1.082983 2.165459 43 H 3.404184 3.867986 3.379516 2.166304 1.083302 44 H 2.716090 3.950488 4.873447 4.922861 3.996071 45 H 3.453905 4.477331 5.691423 6.104954 5.400427 46 H 3.319504 3.663712 4.763722 5.475559 5.252203 47 H 4.012875 4.735701 5.661610 5.993367 5.440157 48 H 2.672650 3.195742 3.950246 4.277137 3.896886 31 32 33 34 35 31 C 0.000000 32 H 6.484005 0.000000 33 H 3.058083 4.158284 0.000000 34 H 4.434157 4.814007 4.816997 0.000000 35 H 2.805601 7.113589 4.799815 3.531290 0.000000 36 H 7.828693 8.693514 8.580268 5.281684 5.211908 37 H 9.095019 8.248309 9.230211 5.663498 6.806620 38 H 10.989035 8.918037 10.804252 7.026555 8.930649 39 H 9.408690 7.054297 9.294473 4.979260 8.067563 40 H 7.100097 6.208039 7.413676 2.735925 5.613542 41 H 3.363485 5.186017 4.004618 3.177897 4.516110 42 H 3.384169 7.961180 4.658043 6.930646 6.036875 43 H 2.129965 8.021462 4.066587 6.552405 4.538998 44 H 2.769728 5.161911 2.731044 3.613393 2.597067 45 H 4.082205 4.579204 3.808972 2.518581 3.043893 46 H 4.256840 7.273131 6.134696 2.689358 3.057131 47 H 4.447994 8.510518 6.798333 3.946037 2.525980 48 H 3.098712 7.810783 5.670003 3.789069 2.475712 36 37 38 39 40 36 H 0.000000 37 H 2.316693 0.000000 38 H 4.714107 2.460130 0.000000 39 H 6.282428 4.948544 4.291524 0.000000 40 H 4.739775 4.288344 4.949280 2.474890 0.000000 41 H 8.239548 8.838598 10.122346 7.367759 5.472233 42 H 11.080211 12.219855 13.899500 11.591141 9.509537 43 H 9.681135 11.098031 13.068848 11.517132 9.215094 44 H 6.043572 7.053212 8.983167 8.205559 6.031832 45 H 4.831334 5.465896 7.259048 6.560797 4.499755 46 H 5.805946 6.889796 8.470822 6.395882 4.057068 47 H 5.370485 6.979045 8.883904 7.560873 5.167734 48 H 6.700131 8.116091 9.932245 8.098569 5.710816 41 42 43 44 45 41 H 0.000000 42 H 4.279982 0.000000 43 H 4.949125 2.532335 0.000000 44 H 4.441438 5.919339 4.469356 0.000000 45 H 4.560413 7.160311 6.041301 1.774008 0.000000 46 H 3.499725 6.436908 6.087525 4.752866 4.375566 47 H 4.900846 6.914250 6.022171 4.939812 4.826467 48 H 3.547653 5.178770 4.598530 4.434774 4.737027 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771029 1.771515 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338033 0.0735410 0.0655824 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1334090383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0923025360 Hartrees. 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-44707.chk" B after Tr= 0.000108 -0.000056 0.000044 Rot= 1.000000 0.000001 0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 5 cycles NFock= 5 Conv=0.86D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002504 0.000000119 -0.000000013 2 9 0.000001561 0.000000727 -0.000001029 3 9 -0.000000595 0.000000623 0.000000636 4 8 -0.000000046 0.000001686 -0.000002008 5 7 -0.000004427 -0.000003789 0.000003544 6 7 -0.000000455 0.000001271 -0.000001706 7 7 0.000002392 0.000000911 0.000002726 8 7 0.000005437 -0.000001196 0.000002816 9 7 0.000007755 -0.000004512 0.000006286 10 6 0.000000957 0.000000851 -0.000002166 11 6 0.000000874 0.000000667 0.000000030 12 6 -0.000001952 0.000000745 -0.000000449 13 6 0.000000864 0.000001167 0.000000002 14 6 -0.000002511 -0.000001632 -0.000001129 15 6 0.000002633 -0.000000055 0.000000265 16 6 -0.000005891 0.000000507 -0.000003835 17 6 0.000001302 -0.000000055 -0.000000391 18 6 -0.000001688 -0.000002698 0.000003337 19 6 -0.000012108 0.000007003 -0.000008926 20 6 0.000000201 -0.000000428 -0.000000205 21 6 0.000000773 0.000000195 -0.000002762 22 6 0.000001971 -0.000001326 0.000000031 23 6 0.000001648 -0.000000415 -0.000000940 24 6 -0.000001374 0.000000808 0.000002411 25 6 -0.000001072 -0.000000020 0.000002949 26 6 0.000003224 -0.000000661 -0.000000890 27 6 -0.000002126 0.000000244 0.000001639 28 6 0.000000873 -0.000000325 -0.000000249 29 6 0.000001301 0.000000932 0.000000348 30 6 -0.000000109 -0.000000564 0.000000341 31 6 -0.000001531 -0.000001547 0.000001913 32 1 -0.000000458 0.000000913 0.000000297 33 1 -0.000000023 0.000000065 -0.000000625 34 1 -0.000001359 0.000000828 0.000000292 35 1 0.000000055 0.000000375 -0.000000372 36 1 -0.000000174 -0.000000421 0.000000178 37 1 -0.000000761 -0.000000182 -0.000000021 38 1 -0.000000087 -0.000000225 -0.000000718 39 1 -0.000000593 0.000000286 0.000000355 40 1 0.000000339 -0.000000264 -0.000000563 41 1 0.000000664 0.000000457 -0.000000015 42 1 0.000000563 0.000000187 -0.000000222 43 1 -0.000000826 0.000000242 -0.000000462 44 1 0.000001367 -0.000002633 0.000000105 45 1 0.000000498 0.000000034 -0.000000808 46 1 -0.000000358 0.000000560 -0.000000373 47 1 0.000000190 0.000000386 0.000000289 48 1 0.000000576 0.000000159 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012108 RMS 0.000002220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010993 RMS 0.000001234 Search for a local minimum. Step number 230 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 DE= 7.41D-10 DEPred=-4.35D-11 R=-1.70D+01 Trust test=-1.70D+01 RLast= 4.75D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00191 0.00241 0.00294 0.00369 0.00384 Eigenvalues --- 0.00583 0.00812 0.00865 0.01057 0.01266 Eigenvalues --- 0.01419 0.01644 0.01742 0.01797 0.01851 Eigenvalues --- 0.01915 0.02004 0.02048 0.02105 0.02125 Eigenvalues --- 0.02186 0.02214 0.02234 0.02310 0.02325 Eigenvalues --- 0.02398 0.02421 0.02563 0.02598 0.02831 Eigenvalues --- 0.03126 0.03302 0.03955 0.04200 0.04548 Eigenvalues --- 0.04625 0.04702 0.05048 0.05235 0.05471 Eigenvalues --- 0.05515 0.05653 0.06069 0.06487 0.06993 Eigenvalues --- 0.07350 0.07773 0.08357 0.09133 0.10591 Eigenvalues --- 0.11538 0.12614 0.13266 0.13499 0.14071 Eigenvalues --- 0.14409 0.14577 0.14978 0.15218 0.15472 Eigenvalues --- 0.15588 0.15650 0.15835 0.16101 0.16415 Eigenvalues --- 0.17086 0.17801 0.18059 0.19057 0.19262 Eigenvalues --- 0.20103 0.20974 0.21362 0.21784 0.22104 Eigenvalues --- 0.22263 0.22416 0.22742 0.22865 0.23042 Eigenvalues --- 0.23833 0.24168 0.24644 0.25332 0.27037 Eigenvalues --- 0.27317 0.28574 0.28708 0.28905 0.29757 Eigenvalues --- 0.30770 0.32079 0.32672 0.32885 0.33380 Eigenvalues --- 0.34129 0.34370 0.34625 0.35132 0.35294 Eigenvalues --- 0.35398 0.35438 0.35537 0.35673 0.35770 Eigenvalues --- 0.35840 0.35995 0.36518 0.36626 0.37376 Eigenvalues --- 0.37516 0.37738 0.37981 0.39236 0.39731 Eigenvalues --- 0.40660 0.41079 0.41899 0.42377 0.42588 Eigenvalues --- 0.44383 0.45096 0.46321 0.46575 0.47472 Eigenvalues --- 0.47869 0.48409 0.49435 0.50410 0.51301 Eigenvalues --- 0.51429 0.52093 0.53240 0.54979 0.56541 Eigenvalues --- 0.60661 0.62339 1.31201 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-7.82010953D-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= 1.90825440D-03 Quartic linear search produced a step of -0.94402. Iteration 1 RMS(Cart)= 0.00012972 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 3.28313 -0.00000 -0.00001 0.00000 -0.00001 3.28311 R2 3.25236 0.00000 -0.00000 -0.00000 -0.00000 3.25236 R3 2.56800 -0.00000 -0.00000 0.00000 -0.00000 2.56799 R4 2.53437 -0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 -0.00000 -0.00000 0.00000 -0.00000 2.65095 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55414 -0.00000 -0.00000 0.00000 -0.00000 2.55414 R8 2.54569 0.00000 0.00001 -0.00000 0.00001 2.54570 R9 2.72666 0.00000 0.00000 -0.00000 0.00000 2.72666 R10 2.48936 0.00000 0.00000 -0.00000 0.00000 2.48936 R11 2.56827 -0.00000 -0.00001 -0.00000 -0.00001 2.56826 R12 2.48546 0.00000 0.00000 0.00000 0.00000 2.48546 R13 2.45419 0.00001 0.00001 -0.00000 0.00001 2.45421 R14 2.60921 0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18566 0.00001 0.00001 0.00000 0.00001 2.18567 R16 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R17 2.04205 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.93059 -0.00000 -0.00001 -0.00000 -0.00001 2.93058 R19 2.06058 -0.00000 -0.00001 0.00000 -0.00001 2.06057 R20 2.05881 -0.00000 -0.00000 -0.00000 -0.00000 2.05881 R21 2.95056 0.00000 0.00001 0.00000 0.00001 2.95057 R22 2.87829 -0.00000 -0.00001 0.00000 -0.00001 2.87829 R23 2.89798 -0.00000 -0.00001 -0.00000 -0.00001 2.89797 R24 2.84359 0.00000 -0.00000 -0.00000 -0.00000 2.84359 R25 2.06386 0.00000 0.00000 0.00000 0.00000 2.06386 R26 2.06136 -0.00000 -0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R29 2.57711 -0.00000 -0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78286 -0.00000 -0.00001 -0.00000 -0.00001 2.78286 R32 2.71122 -0.00001 -0.00001 0.00000 -0.00001 2.71120 R33 2.64195 -0.00000 -0.00001 0.00000 -0.00001 2.64195 R34 2.64077 -0.00000 -0.00000 -0.00000 -0.00001 2.64076 R35 2.61441 -0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64087 -0.00000 -0.00001 0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 -0.00000 0.00000 -0.00000 2.04821 R39 2.63930 -0.00000 -0.00001 0.00000 -0.00001 2.63929 R40 2.61617 -0.00000 -0.00001 -0.00000 -0.00001 2.61616 R41 2.04824 -0.00000 -0.00000 0.00000 -0.00000 2.04824 R42 2.04644 0.00000 0.00000 0.00000 0.00000 2.04644 R43 2.62958 -0.00000 -0.00001 -0.00000 -0.00001 2.62958 R44 2.63054 -0.00000 0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 -0.00000 0.00000 -0.00000 0.00000 2.61577 R46 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R47 2.61484 -0.00000 -0.00000 0.00000 -0.00000 2.61484 R48 2.62515 0.00000 0.00000 0.00000 0.00000 2.62515 R49 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 0.00000 0.00000 -0.00000 0.00000 2.61111 R51 2.04714 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 0.00000 0.00001 -0.00000 0.00001 1.55983 A2 1.87130 -0.00000 -0.00001 0.00000 -0.00000 1.87130 A3 1.91140 -0.00000 -0.00001 -0.00000 -0.00001 1.91139 A4 2.10248 0.00000 0.00001 -0.00000 0.00001 2.10248 A5 2.26615 0.00000 0.00000 0.00000 0.00000 2.26616 A6 1.78735 0.00000 0.00000 0.00000 0.00001 1.78736 A7 1.78767 -0.00000 -0.00000 -0.00000 -0.00000 1.78766 A8 1.96261 -0.00000 -0.00000 -0.00000 -0.00001 1.96260 A9 2.00995 0.00000 0.00000 0.00000 0.00000 2.00995 A10 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A11 2.14957 -0.00000 -0.00000 -0.00000 -0.00000 2.14956 A12 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A13 2.14303 -0.00000 0.00000 0.00000 0.00000 2.14303 A14 2.21181 -0.00000 -0.00000 -0.00000 -0.00001 2.21180 A15 1.95291 0.00000 0.00000 0.00000 0.00000 1.95291 A16 1.91093 0.00000 0.00000 0.00000 0.00001 1.91093 A17 1.85399 -0.00000 -0.00000 -0.00000 -0.00001 1.85398 A18 1.92480 -0.00000 -0.00000 -0.00000 -0.00001 1.92479 A19 1.91806 0.00000 -0.00000 0.00000 -0.00000 1.91806 A20 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A21 1.91807 -0.00000 -0.00001 -0.00000 -0.00001 1.91807 A22 1.92542 0.00000 -0.00000 0.00000 -0.00000 1.92542 A23 1.86601 -0.00000 -0.00000 0.00000 0.00000 1.86601 A24 1.91940 0.00000 0.00000 -0.00000 0.00000 1.91940 A25 1.90637 0.00000 0.00001 0.00000 0.00001 1.90637 A26 1.92783 -0.00000 -0.00000 -0.00000 -0.00000 1.92782 A27 1.93839 -0.00000 -0.00001 0.00000 -0.00001 1.93838 A28 1.92830 0.00000 -0.00001 -0.00000 -0.00001 1.92829 A29 1.88523 -0.00000 -0.00000 -0.00000 -0.00000 1.88523 A30 1.91050 0.00000 0.00000 0.00000 0.00001 1.91050 A31 1.90814 0.00000 0.00001 -0.00000 0.00001 1.90815 A32 1.89247 -0.00000 0.00000 0.00000 0.00001 1.89248 A33 1.91398 0.00000 0.00000 0.00000 0.00000 1.91399 A34 1.93146 -0.00000 -0.00001 -0.00000 -0.00001 1.93145 A35 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.93000 A36 1.90149 0.00000 0.00000 -0.00000 0.00000 1.90149 A37 1.89358 0.00000 -0.00000 0.00000 -0.00000 1.89358 A38 1.89262 0.00000 0.00000 -0.00000 0.00000 1.89263 A39 1.98376 -0.00000 -0.00000 0.00000 -0.00000 1.98376 A40 2.13779 0.00000 0.00001 0.00000 0.00001 2.13780 A41 2.16149 0.00000 -0.00001 -0.00000 -0.00001 2.16148 A42 1.92862 -0.00000 -0.00000 0.00000 -0.00000 1.92862 A43 2.11513 0.00000 0.00000 -0.00000 0.00000 2.11514 A44 2.23918 -0.00000 -0.00000 0.00000 0.00000 2.23918 A45 1.98987 0.00000 0.00000 0.00000 0.00000 1.98988 A46 2.08303 -0.00000 -0.00001 -0.00000 -0.00001 2.08302 A47 2.21022 0.00000 0.00000 0.00000 0.00000 2.21023 A48 2.11537 0.00000 0.00000 0.00000 0.00000 2.11537 A49 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A50 2.07588 0.00000 0.00000 0.00000 0.00000 2.07588 A51 2.10804 -0.00000 -0.00000 -0.00000 -0.00000 2.10804 A52 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A53 2.07874 0.00000 0.00000 -0.00000 0.00000 2.07874 A54 2.09142 -0.00000 -0.00000 -0.00000 -0.00000 2.09142 A55 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A56 2.08959 0.00000 0.00000 0.00000 0.00000 2.08960 A57 2.09402 -0.00000 0.00000 0.00000 0.00000 2.09402 A58 2.09751 -0.00000 -0.00000 -0.00000 -0.00000 2.09750 A59 2.09166 0.00000 0.00000 -0.00000 0.00000 2.09166 A60 2.09290 0.00000 -0.00000 0.00000 -0.00000 2.09290 A61 2.08973 -0.00000 -0.00000 -0.00000 -0.00000 2.08973 A62 2.10055 -0.00000 0.00000 0.00000 0.00000 2.10055 A63 2.10640 0.00000 -0.00000 0.00000 -0.00000 2.10640 A64 2.08099 0.00000 0.00000 -0.00000 0.00000 2.08099 A65 2.09578 -0.00000 -0.00000 -0.00000 -0.00000 2.09578 A66 2.10508 0.00000 0.00000 0.00000 0.00000 2.10508 A67 2.13235 -0.00000 -0.00001 -0.00000 -0.00001 2.13234 A68 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 A69 2.09118 -0.00000 -0.00000 -0.00000 -0.00000 2.09118 A70 2.09000 0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.10195 -0.00000 -0.00000 -0.00000 -0.00000 2.10194 A72 2.07174 0.00000 0.00000 -0.00000 0.00000 2.07174 A73 2.07411 -0.00000 -0.00000 -0.00000 -0.00000 2.07411 A74 2.13734 0.00000 0.00000 0.00000 0.00000 2.13734 A75 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 A76 2.09257 -0.00000 -0.00000 0.00000 -0.00000 2.09257 A77 2.12621 0.00000 0.00000 -0.00000 0.00000 2.12621 A78 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A79 2.12719 0.00000 0.00000 0.00000 0.00000 2.12719 A80 2.07795 0.00000 -0.00000 0.00000 -0.00000 2.07795 A81 2.07979 0.00000 0.00000 0.00000 0.00000 2.07980 A82 2.05327 -0.00000 -0.00000 -0.00000 -0.00000 2.05327 A83 2.15009 -0.00000 -0.00000 0.00000 -0.00000 2.15009 A84 3.13948 0.00000 0.00002 0.00000 0.00003 3.13950 A85 3.14453 0.00000 0.00001 -0.00000 0.00001 3.14453 D1 -0.00087 -0.00000 -0.00001 -0.00000 -0.00001 -0.00088 D2 3.12329 0.00000 0.00004 0.00000 0.00004 3.12333 D3 0.00786 0.00000 0.00000 -0.00000 0.00000 0.00786 D4 -3.11158 -0.00000 0.00000 0.00000 0.00000 -3.11157 D5 1.15825 -0.00000 0.00003 0.00001 0.00004 1.15829 D6 -0.96104 -0.00000 0.00003 0.00001 0.00004 -0.96100 D7 -3.05790 0.00000 0.00003 0.00001 0.00004 -3.05786 D8 0.00897 0.00000 0.00000 0.00000 0.00000 0.00897 D9 3.07335 -0.00000 -0.00000 -0.00000 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-0.00003 -3.13030 D28 0.01279 -0.00000 -0.00001 -0.00000 -0.00002 0.01277 D29 -3.13989 0.00000 0.00001 -0.00000 0.00000 -3.13989 D30 0.88824 -0.00000 0.00005 -0.00000 0.00005 0.88828 D31 3.01112 -0.00000 0.00005 -0.00000 0.00004 3.01117 D32 -1.15373 0.00000 0.00005 -0.00001 0.00004 -1.15369 D33 3.01979 0.00000 0.00006 -0.00000 0.00005 3.01984 D34 -1.14051 0.00000 0.00005 -0.00000 0.00005 -1.14046 D35 0.97782 0.00000 0.00006 -0.00000 0.00005 0.97787 D36 -1.16699 -0.00000 0.00006 -0.00000 0.00005 -1.16693 D37 0.95590 0.00000 0.00005 -0.00000 0.00005 0.95595 D38 3.07423 0.00000 0.00006 -0.00000 0.00005 3.07428 D39 -1.01748 0.00000 0.00004 -0.00000 0.00004 -1.01744 D40 1.10605 0.00000 0.00004 -0.00000 0.00004 1.10609 D41 -3.10980 0.00000 0.00004 -0.00000 0.00004 -3.10976 D42 -3.13598 0.00000 0.00005 -0.00000 0.00005 -3.13593 D43 -1.01245 0.00000 0.00005 -0.00000 0.00004 -1.01241 D44 1.05488 0.00000 0.00005 0.00000 0.00005 1.05493 D45 1.04176 0.00000 0.00004 0.00000 0.00004 1.04181 D46 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-0.00000 0.00323 D101 -3.11104 0.00000 0.00000 -0.00000 0.00000 -3.11103 D102 0.01925 -0.00000 -0.00001 -0.00000 -0.00001 0.01924 D103 -0.00133 0.00000 0.00001 -0.00000 0.00001 -0.00133 D104 3.12896 -0.00000 -0.00000 -0.00000 -0.00000 3.12895 D105 -0.02427 0.00000 0.00002 0.00000 0.00002 -0.02424 D106 3.10847 -0.00000 0.00000 0.00000 0.00000 3.10848 D107 -3.13344 0.00000 0.00002 0.00000 0.00002 -3.13342 D108 -0.00070 -0.00000 -0.00000 0.00000 0.00000 -0.00070 D109 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14079 D110 0.00246 -0.00000 -0.00000 -0.00000 -0.00000 0.00246 D111 0.01219 0.00000 0.00001 0.00000 0.00001 0.01220 D112 -3.12775 0.00000 0.00001 -0.00000 0.00001 -3.12774 D113 -3.14141 -0.00000 -0.00001 -0.00000 -0.00001 -3.14142 D114 -0.00177 0.00000 0.00000 -0.00000 0.00000 -0.00177 D115 -0.00148 -0.00000 -0.00001 0.00000 -0.00001 -0.00148 D116 3.13816 -0.00000 -0.00000 0.00000 0.00000 3.13816 D117 -0.00056 0.00000 0.00001 0.00000 0.00001 -0.00055 D118 3.14122 0.00000 0.00001 0.00000 0.00001 3.14123 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 0.00162 -0.00000 -0.00000 0.00000 0.00000 0.00162 D121 3.13453 -0.00000 -0.00003 -0.00000 -0.00003 3.13450 D122 0.00166 -0.00000 -0.00001 -0.00000 -0.00001 0.00165 D123 -0.00725 -0.00000 -0.00002 -0.00000 -0.00002 -0.00727 D124 -3.14011 0.00000 -0.00000 -0.00000 -0.00001 -3.14012 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000664 0.000006 NO RMS Displacement 0.000130 0.000004 NO Predicted change in Energy=-7.984717D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003737 7.876501 6.631084 2 9 0 -2.037013 10.798959 2.859956 3 9 0 2.342050 9.516955 -0.057541 4 8 0 1.068429 8.394012 4.422443 5 7 0 1.132563 11.116135 5.112520 6 7 0 2.111686 10.809782 5.992449 7 7 0 2.806448 12.409956 4.556648 8 7 0 -0.505589 7.375511 6.475069 9 7 0 3.789882 4.382611 12.017837 10 6 0 3.088141 11.611687 5.619888 11 6 0 1.571746 12.064833 4.262907 12 6 0 -0.112499 10.386973 5.120434 13 6 0 -0.073885 9.166374 4.164597 14 6 0 -1.363310 8.305006 4.347141 15 6 0 -1.347248 7.085098 3.417993 16 6 0 -1.492531 7.846464 5.774500 17 6 0 -2.215682 7.206457 8.006624 18 6 0 -0.890198 7.013118 7.750677 19 6 0 3.003236 4.831831 11.298720 20 6 0 0.112396 6.461250 8.677428 21 6 0 -0.129338 6.399478 10.053043 22 6 0 0.812290 5.864704 10.914078 23 6 0 2.024237 5.386515 10.408624 24 6 0 2.280159 5.453548 9.037256 25 6 0 1.330330 5.986987 8.182931 26 6 0 0.038766 9.658084 2.727434 27 6 0 1.154993 9.346306 1.957279 28 6 0 1.257115 9.832054 0.665130 29 6 0 0.283171 10.631308 0.093034 30 6 0 -0.835653 10.950712 0.851986 31 6 0 -0.934581 10.461729 2.140516 32 1 0 4.037372 11.627569 6.135777 33 1 0 0.962431 12.462170 3.463798 34 1 0 0.964553 8.014199 5.312983 35 1 0 -2.224908 8.931472 4.106372 36 1 0 -2.763557 6.975392 8.907161 37 1 0 -1.054924 6.790408 10.460683 38 1 0 0.620357 5.822185 11.979969 39 1 0 3.222276 5.085591 8.647618 40 1 0 1.524147 6.036166 7.118620 41 1 0 1.941965 8.734601 2.376189 42 1 0 0.407203 10.991227 -0.920834 43 1 0 -1.632910 11.572108 0.462376 44 1 0 -0.927998 11.056621 4.845620 45 1 0 -0.261631 10.050365 6.145814 46 1 0 -0.449636 6.493832 3.603986 47 1 0 -2.225864 6.459155 3.588509 48 1 0 -1.344610 7.399009 2.372640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867928 0.000000 3 F 8.718155 5.415857 0.000000 4 O 4.661379 4.227163 4.790967 0.000000 5 N 5.469026 3.901392 5.545247 2.808963 0.000000 6 N 5.931235 5.198493 6.190868 3.064188 1.351594 7 N 7.655962 5.378958 5.465881 4.377959 2.187431 8 N 2.552661 5.209060 7.441090 2.779956 4.304921 9 N 9.347601 12.609085 13.201230 9.010420 10.004254 10 C 7.217002 5.877496 6.097356 3.983282 2.080211 11 C 6.639687 4.073555 5.074576 3.708599 1.347127 12 C 4.116284 2.997207 5.795961 2.419437 1.442886 13 C 4.041208 2.867280 4.877099 1.402822 2.481057 14 C 2.844470 2.980839 5.882154 2.434533 3.836358 15 C 3.700571 3.818369 5.621759 2.925350 5.026942 16 C 1.737350 4.184287 7.176855 2.947267 4.245007 17 C 1.721075 6.279027 9.546836 5.004201 5.905266 18 C 2.542827 6.290225 8.813903 4.101248 5.280737 19 C 8.193935 11.498847 12.302529 7.982218 9.014486 20 C 3.987574 7.568267 9.518843 4.770165 5.951241 21 C 4.706758 8.644950 10.865097 6.092329 6.946079 22 C 6.078934 9.865814 11.664284 6.971681 7.831869 23 C 6.763902 10.137589 11.256206 6.767051 7.853175 24 C 6.291258 9.239612 9.961448 5.604562 6.984656 25 C 4.976206 7.926420 9.021620 4.472542 5.981195 26 C 5.260166 2.372344 3.616783 2.351837 3.001823 27 C 6.426493 3.621316 2.344723 2.644123 3.617782 28 C 7.587599 4.074733 1.341128 4.027526 4.630730 29 C 7.819132 3.614861 2.345940 4.936183 5.113880 30 C 6.895602 2.344832 3.602873 4.786481 4.696104 31 C 5.579428 1.358923 4.057137 3.673513 3.678878 32 H 7.993314 6.950953 6.759141 4.712326 3.121944 33 H 6.840362 3.482465 4.793481 4.180926 2.135191 34 H 4.183740 4.773010 5.744414 0.973709 3.112944 35 H 2.844945 2.253079 6.207904 3.351841 4.130097 36 H 2.459718 7.191400 10.625095 6.067067 6.835555 37 H 4.432077 8.648933 11.384486 6.598524 7.218023 38 H 6.779738 10.724017 12.708941 7.995703 8.686202 39 H 7.114691 9.685026 9.807730 5.782457 7.295977 40 H 4.911849 7.314525 8.017615 3.610608 5.475752 41 H 6.580307 4.508644 2.587506 2.250826 3.716765 42 H 8.852541 4.506165 2.581160 5.977738 6.078084 43 H 7.320494 2.551362 4.504916 5.751491 5.429511 44 H 4.196396 2.288923 6.091368 3.354741 2.078627 45 H 3.532749 3.809100 6.748726 2.735429 2.036502 46 H 4.195059 4.648383 5.508136 2.566141 5.113190 47 H 3.445463 4.404583 6.596185 3.910433 5.940464 48 H 4.595111 3.503792 4.897238 3.318808 5.240263 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344798 6.324205 0.000000 9 N 8.968288 11.003397 7.624356 0.000000 10 C 1.317314 1.359067 5.620624 9.679139 0.000000 11 C 2.204087 1.315250 5.585582 11.138923 2.084752 12 C 2.426144 3.595909 3.325426 9.942591 3.463159 13 C 3.289157 4.355553 2.954969 9.974290 4.253920 14 C 4.588741 5.855032 2.475424 10.038932 5.689415 15 C 5.697835 6.848638 3.184093 10.375494 6.709025 16 C 4.671095 6.386692 1.298710 8.881522 5.931556 17 C 5.980549 8.012523 2.301881 7.754402 7.296101 18 C 5.149499 7.279621 1.380734 6.857943 6.443158 19 C 8.042841 10.145060 6.484579 1.156607 8.844365 20 C 5.487805 7.721778 2.463364 5.385441 6.688095 21 C 6.400109 8.657658 3.727747 4.825812 7.561227 22 C 7.096806 9.339909 4.870744 3.504417 8.138535 23 C 6.994433 9.175304 5.082222 2.591311 7.925696 24 C 6.163480 8.291227 4.244895 3.508566 7.089000 25 C 5.354259 7.522193 2.866250 4.830107 6.426223 26 C 4.035310 4.310323 4.421677 11.323121 4.634818 27 C 4.397683 4.343958 5.201153 11.523703 4.720563 28 C 5.483299 4.918325 6.549590 12.845050 5.573991 29 C 6.178869 5.427188 7.207824 13.912015 6.274959 30 C 5.927143 5.396185 6.671587 13.755427 6.210148 31 C 4.923238 4.860924 5.338270 12.523487 5.441574 32 H 2.097042 2.149640 6.231662 9.335379 1.080478 33 H 3.231910 2.144165 6.090725 12.101460 3.144946 34 H 3.097237 4.825691 1.979819 8.131789 4.188763 35 H 5.088358 6.133282 3.314785 10.929827 6.140259 36 H 6.853181 8.915515 3.342691 7.703661 8.157436 37 H 6.793225 9.019265 4.065616 5.629775 7.990183 38 H 7.934140 10.162845 5.829622 3.481336 8.947565 39 H 6.407004 8.399718 4.884739 3.489232 7.195489 40 H 4.939725 6.988075 2.515518 5.645364 5.981531 41 H 4.172831 4.360042 4.963715 10.738528 4.484743 42 H 7.122616 6.145891 8.282872 14.917290 7.096015 43 H 6.721967 6.096962 7.418541 14.650059 6.992125 44 H 3.258193 3.982600 4.047728 10.873891 4.127585 45 H 2.496572 4.184045 2.706061 9.111468 3.733002 46 H 5.558107 6.819836 3.003932 9.655240 6.540043 47 H 6.597062 7.853247 3.482999 10.561951 7.675528 48 H 6.056598 6.863728 4.187414 11.335409 6.923912 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334491 1.550798 0.000000 14 C 4.770530 2.548941 1.561376 0.000000 15 C 5.833710 3.914753 2.551584 1.533541 0.000000 16 C 5.428567 2.964199 2.519227 1.504763 2.480708 17 C 7.208595 4.782170 4.815572 3.914736 4.671664 18 C 6.614041 4.348091 4.261789 3.671085 4.357319 19 C 10.191573 8.873479 8.896778 8.913704 9.279536 20 C 7.281335 5.302272 5.264793 4.932396 5.493761 21 C 8.277415 6.342794 6.506349 6.140931 6.780654 22 C 9.124497 7.407595 7.565833 7.335733 7.895839 23 C 9.087053 7.585195 7.594559 7.532241 7.944875 24 C 8.185680 6.738323 6.562729 6.588085 6.884487 25 C 7.236372 5.551623 5.312940 5.228976 5.574936 26 C 3.240393 2.506114 1.523124 2.533790 3.003025 27 C 3.588871 3.563014 2.532739 3.624582 3.675317 28 C 4.245975 4.693987 3.802757 4.770295 4.680462 29 C 4.593829 5.048862 4.341791 5.120548 5.127301 30 C 4.321021 4.365822 3.838951 4.415234 4.667878 31 C 3.654609 3.092138 2.552577 3.115198 3.633714 32 H 3.127004 4.448756 5.181261 6.588324 7.550796 33 H 1.080609 2.864674 3.525243 4.844727 5.852317 34 H 4.228354 2.612885 1.929935 2.536999 3.130278 35 H 4.925144 2.758456 2.164595 1.092145 2.157139 36 H 8.140415 5.745111 5.875938 4.952004 5.670003 37 H 8.551689 6.507051 6.800614 6.305911 7.054912 38 H 9.971401 8.272097 8.529103 8.267974 8.875463 39 H 8.405936 7.187934 6.900358 7.063026 7.226864 40 H 6.670996 5.059731 4.591096 4.600667 4.799980 41 H 3.845415 3.805527 2.729191 3.872215 3.824283 42 H 5.420328 6.093613 5.424310 6.172687 6.096011 43 H 4.995662 5.041200 4.682366 5.083113 5.380569 44 H 2.757674 1.090408 2.183193 2.830082 4.241095 45 H 3.311298 1.089473 2.177593 2.737736 4.172814 46 H 5.962903 4.191637 2.756439 2.160423 1.090823 47 H 6.804431 4.716022 3.505984 2.174094 1.092175 48 H 5.817917 4.242216 2.819474 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734141 6.611646 5.701355 0.000000 20 C 3.594663 2.534810 1.472624 4.228845 0.000000 21 C 4.717837 3.031811 2.501270 3.717829 1.398058 22 C 5.971167 4.407064 3.771529 2.452554 2.418330 23 C 6.316179 5.201799 4.266668 1.434707 2.794143 24 C 5.532162 4.934317 3.760147 2.454301 2.417465 25 C 4.150510 3.753983 2.484056 3.720369 1.397432 26 C 3.861534 6.242023 5.752546 10.273643 6.754820 27 C 4.881607 7.248101 6.571912 10.538454 7.387216 28 C 6.132600 8.535315 7.922268 11.879579 8.767532 29 C 6.571722 8.977682 8.550298 12.907366 9.545175 30 C 5.856534 8.192238 7.943523 12.700867 9.071472 31 C 4.511847 6.830025 6.585499 11.448793 7.735064 32 H 6.708733 7.883336 6.941326 8.596946 6.968234 33 H 5.715848 7.639384 7.176471 11.125330 7.994719 34 H 2.505672 4.245238 3.222517 7.079036 3.802278 35 H 2.120441 4.264707 4.329260 9.791344 5.697328 36 H 3.491109 1.079132 2.201897 6.600781 2.930567 37 H 4.823595 2.746428 2.724127 4.583339 2.156613 38 H 6.860746 5.074130 4.646182 2.668898 3.401941 39 H 6.173057 5.871996 4.629504 2.672212 3.400688 40 H 3.766189 4.018016 2.680111 4.594711 2.145605 41 H 4.912542 7.164011 6.314251 9.796401 6.944138 42 H 7.637147 10.045073 9.628276 13.928210 10.617638 43 H 6.489899 8.735800 8.628751 13.577611 9.831279 44 H 3.389192 5.145273 4.979026 9.790052 6.073105 45 H 2.551502 3.920298 3.492212 8.027758 4.408028 46 H 2.761951 4.796871 4.202237 8.596133 5.104582 47 H 2.690903 4.480881 4.406191 9.457221 5.600407 48 H 3.434349 5.704175 5.410978 10.255198 6.538548 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019433 9.055893 9.010498 7.906694 6.701308 27 C 8.710608 9.615781 9.373408 8.157551 7.076334 28 C 10.091468 10.999031 10.737178 9.503180 8.444361 29 C 10.829604 11.836193 11.702588 10.525981 9.386836 30 C 10.289415 11.394248 11.422285 10.340490 9.114428 31 C 8.930755 10.057813 10.142684 9.109416 7.852638 32 H 7.748508 8.151314 7.826921 7.044496 6.582939 33 H 9.020329 9.952676 9.971105 9.051001 8.020820 34 H 5.125631 6.001315 5.830371 4.707225 3.532702 35 H 6.794505 8.060676 8.386915 7.530286 6.158575 36 H 2.929818 4.248297 5.263259 5.269915 4.273331 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146708 1.083867 2.151700 3.398587 3.866357 39 H 3.864561 3.398807 2.151045 1.083879 2.146604 40 H 3.387749 3.865442 3.390615 2.142933 1.082932 41 H 8.287169 9.077886 8.702670 7.433000 6.453040 42 H 11.907896 12.903894 12.743007 11.547182 10.429435 43 H 10.999896 12.156954 12.270458 11.237324 9.979044 44 H 7.031649 8.173787 8.474244 7.697825 6.476023 45 H 5.349103 6.435014 6.719244 5.995987 4.816142 46 H 6.457695 7.444844 7.324568 6.168824 4.938816 47 H 6.796262 7.952843 8.107274 7.141732 5.829079 48 H 7.839932 8.942174 8.942948 7.832042 6.550465 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380334 1.389171 0.000000 31 C 1.392022 2.375724 2.716025 2.388276 1.381738 32 H 5.611107 5.565259 6.393878 7.183405 7.219623 33 H 3.042743 3.466307 3.851869 3.895575 3.512716 34 H 3.200703 3.615456 4.999272 5.878895 5.635986 35 H 2.748392 4.026713 4.977719 5.028597 4.074112 36 H 7.296498 8.323288 9.605072 10.016841 9.187264 37 H 8.320028 9.150095 10.514276 11.136928 10.472978 38 H 10.033033 10.637649 12.021235 12.827337 12.339114 39 H 8.129637 8.196828 9.492675 10.610100 10.565903 40 H 5.882785 6.142698 7.491836 8.486119 8.306149 41 H 2.144379 1.081200 2.145028 3.400279 3.866459 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166306 1.083304 44 H 2.716109 3.950511 4.873477 4.922895 3.996105 45 H 3.453903 4.477315 5.691411 6.104953 5.400439 46 H 3.319544 3.663753 4.763780 5.475628 5.252265 47 H 4.012873 4.735689 5.661602 5.993368 5.440159 48 H 2.672645 3.195702 3.950225 4.277152 3.896925 31 32 33 34 35 31 C 0.000000 32 H 6.483951 0.000000 33 H 3.058022 4.158280 0.000000 34 H 4.434147 4.814109 4.817046 0.000000 35 H 2.805570 7.113619 4.799777 3.531283 0.000000 36 H 7.828613 8.693444 8.580089 5.281670 5.211907 37 H 9.094958 8.248298 9.230114 5.663459 6.806636 38 H 10.988996 8.918131 10.804239 7.026528 8.930662 39 H 9.408757 7.054871 9.294773 4.979342 8.067560 40 H 7.100174 6.208548 7.413958 2.736071 5.613542 41 H 3.363486 5.185990 4.004641 3.177903 4.516096 42 H 3.384171 7.961081 4.657998 6.930642 6.036836 43 H 2.129966 8.021387 4.066514 6.552397 4.538956 44 H 2.769753 5.161917 2.731066 3.613379 2.597061 45 H 4.082217 4.579204 3.808982 2.518552 3.043962 46 H 4.256891 7.273133 6.134708 2.689259 3.057134 47 H 4.447999 8.510535 6.798306 3.945977 2.525972 48 H 3.098752 7.810740 5.669979 3.788972 2.475721 36 37 38 39 40 36 H 0.000000 37 H 2.316695 0.000000 38 H 4.714118 2.460132 0.000000 39 H 6.282428 4.948540 4.291517 0.000000 40 H 4.739771 4.288342 4.949276 2.474888 0.000000 41 H 8.239560 8.838567 10.122321 7.367855 5.472364 42 H 11.080168 12.219804 13.899465 11.591222 9.509627 43 H 9.681041 11.097967 13.068809 11.517201 9.215164 44 H 6.043329 7.053057 8.983076 8.205678 6.031958 45 H 4.831162 5.465777 7.258978 6.560915 4.499905 46 H 5.806013 6.889748 8.470719 6.395647 4.056837 47 H 5.370630 6.979083 8.883878 7.560654 5.167512 48 H 6.700211 8.116080 9.932182 8.098376 5.710642 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441458 5.919377 4.469391 0.000000 45 H 4.560389 7.160312 6.041322 1.774007 0.000000 46 H 3.499756 6.436982 6.087588 4.752844 4.375518 47 H 4.900834 6.914253 6.022175 4.939785 4.826469 48 H 3.547591 5.178789 4.598585 4.434786 4.737022 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338055 0.0735400 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1351540853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0940475107 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000770 -0.000208 0.000381 Rot= 1.000000 0.000011 -0.000007 0.000019 Ang= 0.00 deg. B after Tr= -0.000133 0.000065 -0.000052 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000269 -0.000000529 2 9 0.000000091 -0.000000110 -0.000000097 3 9 0.000000443 0.000000355 0.000000167 4 8 0.000000180 0.000000039 -0.000000112 5 7 0.000000388 0.000000471 0.000000041 6 7 -0.000000539 -0.000000039 0.000000149 7 7 -0.000000723 0.000000183 0.000000224 8 7 -0.000000050 -0.000000306 0.000000190 9 7 -0.000000473 0.000000312 -0.000000047 10 6 -0.000000087 0.000000184 0.000000466 11 6 -0.000000302 0.000000276 -0.000000016 12 6 -0.000000123 0.000000109 0.000000017 13 6 -0.000000165 -0.000000412 0.000000128 14 6 0.000000252 0.000000180 -0.000000161 15 6 0.000000158 -0.000000248 -0.000000253 16 6 -0.000000210 -0.000000109 -0.000000009 17 6 -0.000000188 -0.000000382 -0.000000308 18 6 0.000000225 0.000000049 -0.000000330 19 6 0.000000081 -0.000000038 0.000000249 20 6 -0.000000167 -0.000000010 0.000000034 21 6 -0.000000128 -0.000000112 -0.000000029 22 6 -0.000000063 -0.000000182 -0.000000114 23 6 -0.000000192 -0.000000026 0.000000167 24 6 0.000000070 0.000000049 0.000000164 25 6 0.000000028 -0.000000123 -0.000000123 26 6 0.000000090 0.000000108 0.000000275 27 6 0.000000386 0.000000092 0.000000108 28 6 0.000000326 0.000000128 -0.000000096 29 6 0.000000269 0.000000243 -0.000000062 30 6 0.000000071 0.000000088 -0.000000035 31 6 -0.000000202 -0.000000002 -0.000000008 32 1 -0.000000199 0.000000252 0.000000454 33 1 -0.000000171 0.000000095 0.000000340 34 1 -0.000000129 0.000000200 -0.000000114 35 1 0.000000153 -0.000000192 -0.000000142 36 1 -0.000000079 -0.000000403 -0.000000293 37 1 -0.000000212 -0.000000319 -0.000000204 38 1 -0.000000289 -0.000000179 -0.000000085 39 1 0.000000068 0.000000184 0.000000131 40 1 0.000000070 0.000000074 0.000000064 41 1 0.000000243 0.000000164 0.000000164 42 1 0.000000304 0.000000163 0.000000108 43 1 0.000000237 -0.000000061 0.000000019 44 1 -0.000000193 -0.000000008 -0.000000009 45 1 -0.000000234 -0.000000132 0.000000102 46 1 0.000000391 -0.000000052 -0.000000113 47 1 0.000000326 -0.000000203 -0.000000284 48 1 0.000000363 -0.000000084 -0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000723 RMS 0.000000222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000415 RMS 0.000000101 Search for a local minimum. Step number 231 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 DE= -7.48D-10 DEPred=-7.98D-10 R= 9.36D-01 Trust test= 9.36D-01 RLast= 4.95D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00174 0.00259 0.00342 0.00430 0.00491 Eigenvalues --- 0.00711 0.00816 0.01001 0.01097 0.01372 Eigenvalues --- 0.01645 0.01690 0.01770 0.01847 0.01858 Eigenvalues --- 0.01991 0.02005 0.02012 0.02117 0.02152 Eigenvalues --- 0.02178 0.02207 0.02228 0.02276 0.02389 Eigenvalues --- 0.02485 0.02593 0.02732 0.02837 0.03076 Eigenvalues --- 0.03217 0.03462 0.03714 0.04309 0.04389 Eigenvalues --- 0.04596 0.04713 0.04888 0.05051 0.05456 Eigenvalues --- 0.05540 0.05840 0.06085 0.06558 0.07153 Eigenvalues --- 0.07313 0.07772 0.08591 0.09111 0.11438 Eigenvalues --- 0.11606 0.12789 0.13252 0.13859 0.14349 Eigenvalues --- 0.14431 0.14739 0.14988 0.15239 0.15348 Eigenvalues --- 0.15493 0.15738 0.15933 0.16082 0.16880 Eigenvalues --- 0.17373 0.17617 0.18711 0.18954 0.19824 Eigenvalues --- 0.20674 0.20875 0.21220 0.21408 0.22072 Eigenvalues --- 0.22268 0.22315 0.22731 0.22902 0.23306 Eigenvalues --- 0.23648 0.23953 0.25143 0.25641 0.26698 Eigenvalues --- 0.27573 0.28045 0.28652 0.29489 0.29664 Eigenvalues --- 0.30807 0.31180 0.32293 0.32539 0.33257 Eigenvalues --- 0.33695 0.34341 0.34528 0.34856 0.35125 Eigenvalues --- 0.35399 0.35471 0.35520 0.35567 0.35717 Eigenvalues --- 0.35904 0.35962 0.36540 0.36662 0.37007 Eigenvalues --- 0.37211 0.37789 0.38235 0.39259 0.40161 Eigenvalues --- 0.40291 0.41217 0.42268 0.42700 0.44148 Eigenvalues --- 0.44223 0.45599 0.46075 0.46759 0.47957 Eigenvalues --- 0.48798 0.49030 0.50037 0.50840 0.51374 Eigenvalues --- 0.51834 0.52921 0.54356 0.55408 0.57104 Eigenvalues --- 0.61607 0.62795 1.31305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.26588451D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.93280 0.06720 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 -0.00000 0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 -0.00000 0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 0.00000 0.00000 0.00000 2.53436 R5 2.65095 -0.00000 0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 -0.00000 -0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 -0.00000 0.00000 0.00000 0.00000 2.55414 R8 2.54570 -0.00000 -0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 0.00000 -0.00000 0.00000 0.00000 2.72666 R10 2.48936 0.00000 -0.00000 0.00000 0.00000 2.48936 R11 2.56826 0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 -0.00000 -0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 0.00000 -0.00000 0.00000 0.00000 2.45421 R14 2.60921 -0.00000 -0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 -0.00000 -0.00000 0.00000 -0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R18 2.93058 0.00000 0.00000 0.00000 0.00000 2.93059 R19 2.06057 0.00000 0.00000 -0.00000 0.00000 2.06057 R20 2.05881 0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95057 -0.00000 -0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 -0.00000 0.00000 -0.00000 -0.00000 2.87829 R23 2.89797 0.00000 0.00000 0.00000 0.00000 2.89797 R24 2.84359 0.00000 0.00000 0.00000 0.00000 2.84359 R25 2.06386 -0.00000 -0.00000 -0.00000 -0.00000 2.06386 R26 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 0.00000 0.00000 0.00000 0.00000 2.57710 R30 2.03926 -0.00000 -0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 0.00000 0.00000 0.00000 0.00000 2.78286 R32 2.71120 -0.00000 0.00000 0.00000 0.00000 2.71120 R33 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R35 2.61441 -0.00000 -0.00000 0.00000 0.00000 2.61441 R36 2.04903 -0.00000 -0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 0.00000 -0.00000 0.00000 2.04821 R39 2.63929 -0.00000 0.00000 0.00000 0.00000 2.63929 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61617 R41 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 -0.00000 -0.00000 0.00000 0.00000 2.04645 R43 2.62958 0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63054 0.00000 0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 0.00000 -0.00000 0.00000 0.00000 2.61577 R46 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R47 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 -0.00000 0.00000 0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 0.00000 -0.00000 0.00000 0.00000 2.61111 R51 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 -0.00000 -0.00000 -0.00000 -0.00000 1.55983 A2 1.87130 -0.00000 0.00000 -0.00000 -0.00000 1.87129 A3 1.91139 0.00000 0.00000 0.00000 0.00000 1.91139 A4 2.10248 -0.00000 -0.00000 -0.00000 -0.00000 2.10248 A5 2.26616 -0.00000 -0.00000 0.00000 -0.00000 2.26616 A6 1.78736 -0.00000 -0.00000 0.00000 -0.00000 1.78736 A7 1.78766 0.00000 0.00000 0.00000 0.00000 1.78767 A8 1.96260 0.00000 0.00000 0.00000 0.00000 1.96260 A9 2.00995 -0.00000 -0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 0.00000 -0.00000 0.00000 -0.00000 2.12365 A11 2.14956 0.00000 0.00000 0.00000 0.00000 2.14956 A12 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 0.00000 -0.00000 -0.00000 -0.00000 2.14303 A14 2.21180 0.00000 0.00000 0.00000 0.00000 2.21180 A15 1.95291 0.00000 -0.00000 0.00000 0.00000 1.95291 A16 1.91093 -0.00000 -0.00000 -0.00000 -0.00000 1.91093 A17 1.85398 0.00000 0.00000 0.00000 0.00000 1.85398 A18 1.92479 0.00000 0.00000 0.00000 0.00000 1.92479 A19 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.90135 0.00000 -0.00000 -0.00000 -0.00000 1.90135 A21 1.91807 0.00000 0.00000 0.00000 0.00000 1.91807 A22 1.92542 -0.00000 0.00000 -0.00000 -0.00000 1.92542 A23 1.86601 -0.00000 -0.00000 -0.00000 -0.00000 1.86601 A24 1.91940 0.00000 -0.00000 0.00000 0.00000 1.91940 A25 1.90637 -0.00000 -0.00000 -0.00000 -0.00000 1.90637 A26 1.92782 0.00000 0.00000 -0.00000 0.00000 1.92782 A27 1.93838 -0.00000 0.00000 0.00000 0.00000 1.93838 A28 1.92829 -0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88523 0.00000 0.00000 -0.00000 0.00000 1.88523 A30 1.91050 0.00000 -0.00000 -0.00000 -0.00000 1.91050 A31 1.90815 -0.00000 -0.00000 0.00000 -0.00000 1.90815 A32 1.89248 -0.00000 -0.00000 -0.00000 -0.00000 1.89248 A33 1.91399 -0.00000 -0.00000 0.00000 0.00000 1.91399 A34 1.93145 0.00000 0.00000 -0.00000 0.00000 1.93145 A35 1.93000 0.00000 0.00000 -0.00000 0.00000 1.93000 A36 1.90149 -0.00000 -0.00000 0.00000 0.00000 1.90149 A37 1.89358 -0.00000 0.00000 -0.00000 -0.00000 1.89358 A38 1.89263 -0.00000 -0.00000 0.00000 0.00000 1.89263 A39 1.98376 0.00000 0.00000 0.00000 0.00000 1.98376 A40 2.13780 -0.00000 -0.00000 0.00000 -0.00000 2.13780 A41 2.16148 -0.00000 0.00000 -0.00000 -0.00000 2.16148 A42 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A43 2.11514 0.00000 -0.00000 0.00000 0.00000 2.11514 A44 2.23918 -0.00000 -0.00000 -0.00000 -0.00000 2.23918 A45 1.98988 -0.00000 -0.00000 -0.00000 -0.00000 1.98987 A46 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A47 2.21023 0.00000 -0.00000 0.00000 -0.00000 2.21023 A48 2.11537 -0.00000 -0.00000 -0.00000 -0.00000 2.11537 A49 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A50 2.07588 -0.00000 -0.00000 0.00000 -0.00000 2.07588 A51 2.10804 0.00000 0.00000 -0.00000 0.00000 2.10804 A52 2.09622 -0.00000 -0.00000 -0.00000 -0.00000 2.09622 A53 2.07874 -0.00000 -0.00000 0.00000 0.00000 2.07874 A54 2.09142 0.00000 0.00000 0.00000 0.00000 2.09142 A55 2.10213 -0.00000 -0.00000 0.00000 -0.00000 2.10213 A56 2.08960 -0.00000 -0.00000 -0.00000 -0.00000 2.08959 A57 2.09402 -0.00000 -0.00000 -0.00000 -0.00000 2.09402 A58 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A59 2.09166 0.00000 -0.00000 0.00000 0.00000 2.09166 A60 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A61 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A62 2.10055 0.00000 -0.00000 0.00000 0.00000 2.10055 A63 2.10640 -0.00000 0.00000 -0.00000 0.00000 2.10640 A64 2.08099 -0.00000 -0.00000 -0.00000 -0.00000 2.08099 A65 2.09578 0.00000 0.00000 0.00000 0.00000 2.09578 A66 2.10508 -0.00000 -0.00000 0.00000 0.00000 2.10508 A67 2.13234 0.00000 0.00000 -0.00000 -0.00000 2.13234 A68 2.04530 0.00000 -0.00000 0.00000 0.00000 2.04530 A69 2.09118 0.00000 0.00000 0.00000 0.00000 2.09118 A70 2.09001 -0.00000 -0.00000 -0.00000 -0.00000 2.09001 A71 2.10194 0.00000 0.00000 0.00000 0.00000 2.10194 A72 2.07174 0.00000 -0.00000 0.00000 0.00000 2.07174 A73 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A74 2.13734 -0.00000 -0.00000 -0.00000 -0.00000 2.13734 A75 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 A76 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A77 2.12621 0.00000 -0.00000 0.00000 -0.00000 2.12621 A78 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A79 2.12719 -0.00000 -0.00000 0.00000 0.00000 2.12719 A80 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A81 2.07980 0.00000 -0.00000 -0.00000 -0.00000 2.07980 A82 2.05327 0.00000 0.00000 0.00000 0.00000 2.05327 A83 2.15009 -0.00000 0.00000 -0.00000 -0.00000 2.15009 A84 3.13950 -0.00000 -0.00000 -0.00000 -0.00000 3.13950 A85 3.14453 -0.00000 -0.00000 -0.00000 -0.00000 3.14453 D1 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D2 3.12333 0.00000 -0.00000 0.00000 -0.00000 3.12333 D3 0.00786 0.00000 -0.00000 0.00000 0.00000 0.00786 D4 -3.11157 -0.00000 -0.00000 -0.00000 -0.00000 -3.11158 D5 1.15829 0.00000 -0.00000 -0.00000 -0.00001 1.15828 D6 -0.96100 0.00000 -0.00000 -0.00001 -0.00001 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-0.00148 D116 3.13816 -0.00000 -0.00000 -0.00000 -0.00000 3.13816 D117 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D118 3.14123 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 D119 -3.14016 0.00000 -0.00000 0.00000 -0.00000 -3.14016 D120 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D121 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D122 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D123 -0.00727 -0.00000 0.00000 -0.00000 -0.00000 -0.00727 D124 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.659100D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003747 7.876473 6.631071 2 9 0 -2.037005 10.798972 2.859969 3 9 0 2.342043 9.516956 -0.057545 4 8 0 1.068425 8.393998 4.422435 5 7 0 1.132573 11.116122 5.112522 6 7 0 2.111704 10.809756 5.992436 7 7 0 2.806453 12.409947 4.556649 8 7 0 -0.505593 7.375511 6.475067 9 7 0 3.789889 4.382657 12.017855 10 6 0 3.088157 11.611663 5.619875 11 6 0 1.571748 12.064831 4.262917 12 6 0 -0.112490 10.386963 5.120439 13 6 0 -0.073886 9.166368 4.164596 14 6 0 -1.363314 8.305004 4.347138 15 6 0 -1.347260 7.085101 3.417984 16 6 0 -1.492536 7.846457 5.774495 17 6 0 -2.215691 7.206432 8.006612 18 6 0 -0.890203 7.013109 7.750671 19 6 0 3.003242 4.831864 11.298731 20 6 0 0.112394 6.461250 8.677426 21 6 0 -0.129345 6.399476 10.053040 22 6 0 0.812286 5.864712 10.914079 23 6 0 2.024240 5.386534 10.408630 24 6 0 2.280166 5.453569 9.037262 25 6 0 1.330334 5.986998 8.182933 26 6 0 0.038766 9.658084 2.727436 27 6 0 1.154989 9.346303 1.957277 28 6 0 1.257112 9.832056 0.665129 29 6 0 0.283171 10.631319 0.093040 30 6 0 -0.835650 10.950727 0.851997 31 6 0 -0.934579 10.461738 2.140524 32 1 0 4.037395 11.627535 6.135754 33 1 0 0.962425 12.462180 3.463820 34 1 0 0.964549 8.014187 5.312975 35 1 0 -2.224909 8.931476 4.106373 36 1 0 -2.763566 6.975357 8.907147 37 1 0 -1.054937 6.790396 10.460677 38 1 0 0.620349 5.822190 11.979969 39 1 0 3.222289 5.085623 8.647628 40 1 0 1.524154 6.036179 7.118623 41 1 0 1.941958 8.734590 2.376182 42 1 0 0.407202 10.991244 -0.920826 43 1 0 -1.632902 11.572131 0.462393 44 1 0 -0.927989 11.056615 4.845634 45 1 0 -0.261618 10.050350 6.145819 46 1 0 -0.449651 6.493829 3.603974 47 1 0 -2.225879 6.459161 3.588500 48 1 0 -1.344621 7.399015 2.372633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867937 0.000000 3 F 8.718157 5.415859 0.000000 4 O 4.661384 4.227162 4.790966 0.000000 5 N 5.469047 3.901385 5.545245 2.808967 0.000000 6 N 5.931260 5.198485 6.190853 3.064183 1.351594 7 N 7.655981 5.378945 5.465882 4.377967 2.187430 8 N 2.552661 5.209054 7.441091 2.779955 4.304915 9 N 9.347603 12.609071 13.201233 9.010418 10.004225 10 C 7.217026 5.877485 6.097343 3.983283 2.080211 11 C 6.639703 4.073544 5.074585 3.708611 1.347127 12 C 4.116301 2.997204 5.795962 2.419438 1.442886 13 C 4.041215 2.867279 4.877100 1.402822 2.481058 14 C 2.844471 2.980840 5.882154 2.434532 3.836359 15 C 3.700560 3.818373 5.621760 2.925349 5.026944 16 C 1.737349 4.184287 7.176856 2.947268 4.245011 17 C 1.721076 6.279029 9.546837 5.004204 5.905278 18 C 2.542827 6.290221 8.813904 4.101248 5.280736 19 C 8.193937 11.498834 12.302532 7.982216 9.014461 20 C 3.987576 7.568260 9.518845 4.770164 5.951231 21 C 4.706759 8.644941 10.865099 6.092330 6.946072 22 C 6.078935 9.865803 11.664287 6.971681 7.831856 23 C 6.763904 10.137577 11.256207 6.767049 7.853153 24 C 6.291260 9.239602 9.961449 5.604558 6.984631 25 C 4.976208 7.926412 9.021621 4.472538 5.981175 26 C 5.260170 2.372344 3.616784 2.351836 3.001820 27 C 6.426496 3.621316 2.344723 2.644122 3.617780 28 C 7.587601 4.074734 1.341128 4.027525 4.630727 29 C 7.819135 3.614861 2.345941 4.936182 5.113875 30 C 6.895607 2.344832 3.602874 4.786480 4.696097 31 C 5.579433 1.358923 4.057139 3.673512 3.678873 32 H 7.993340 6.950943 6.759121 4.712324 3.121944 33 H 6.840373 3.482452 4.793507 4.180942 2.135190 34 H 4.183745 4.773007 5.744414 0.973709 3.112943 35 H 2.844947 2.253081 6.207903 3.351840 4.130097 36 H 2.459719 7.191403 10.625097 6.067070 6.835571 37 H 4.432076 8.648924 11.384489 6.598528 7.218024 38 H 6.779738 10.724005 12.708944 7.995704 8.686191 39 H 7.114694 9.685015 9.807730 5.782450 7.295945 40 H 4.911851 7.314519 8.017614 3.610599 5.475728 41 H 6.580308 4.508644 2.587507 2.250825 3.716767 42 H 8.852544 4.506166 2.581160 5.977737 6.078078 43 H 7.320499 2.551362 4.504917 5.751490 5.429502 44 H 4.196410 2.288921 6.091373 3.354742 2.078626 45 H 3.532773 3.809100 6.748725 2.735429 2.036503 46 H 4.195048 4.648387 5.508138 2.566140 5.113193 47 H 3.445445 4.404588 6.596186 3.910433 5.940466 48 H 4.595102 3.503798 4.897238 3.318806 5.240264 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344792 6.324202 0.000000 9 N 8.968254 11.003368 7.624358 0.000000 10 C 1.317314 1.359068 5.620621 9.679106 0.000000 11 C 2.204088 1.315250 5.585578 11.138896 2.084753 12 C 2.426143 3.595908 3.325416 9.942565 3.463159 13 C 3.289152 4.355556 2.954964 9.974282 4.253918 14 C 4.588740 5.855033 2.475424 10.038935 5.689415 15 C 5.697832 6.848641 3.184100 10.375513 6.709025 16 C 4.671101 6.386697 1.298710 8.881524 5.931562 17 C 5.980568 8.012537 2.301881 7.754403 7.296120 18 C 5.149501 7.279622 1.380734 6.857944 6.443162 19 C 8.042811 10.145035 6.484581 1.156607 8.844337 20 C 5.487797 7.721771 2.463365 5.385442 6.688089 21 C 6.400107 8.657655 3.727747 4.825811 7.561227 22 C 7.096796 9.339900 4.870744 3.504416 8.138527 23 C 6.994408 9.175285 5.082224 2.591311 7.925674 24 C 6.163447 8.291204 4.244897 3.508568 7.088970 25 C 5.354233 7.522176 2.866252 4.830108 6.426201 26 C 4.035300 4.310320 4.421674 11.323115 4.634810 27 C 4.397671 4.343959 5.201152 11.523702 4.720553 28 C 5.483286 4.918323 6.549589 12.845049 5.573978 29 C 6.178855 5.427180 7.207823 13.912012 6.274945 30 C 5.927131 5.396173 6.671584 13.755418 6.210134 31 C 4.923229 4.860915 5.338267 12.523477 5.441564 32 H 2.097042 2.149641 6.231659 9.335343 1.080479 33 H 3.231910 2.144166 6.090721 12.101436 3.144947 34 H 3.097230 4.825696 1.979819 8.131787 4.188762 35 H 5.088358 6.133280 3.314783 10.929826 6.140258 36 H 6.853205 8.915533 3.342691 7.703660 8.157460 37 H 6.793235 9.019270 4.065615 5.629774 7.990194 38 H 7.934135 10.162837 5.829622 3.481333 8.947562 39 H 6.406960 8.399687 4.884742 3.489235 7.195448 40 H 4.939691 6.988055 2.515521 5.645367 5.981502 41 H 4.172819 4.360050 4.963714 10.738529 4.484737 42 H 7.122602 6.145881 8.282871 14.917287 7.095999 43 H 6.721954 6.096946 7.418538 14.650048 6.992109 44 H 3.258194 3.982597 4.047715 10.873860 4.127585 45 H 2.496574 4.184044 2.706048 9.111436 3.733003 46 H 5.558104 6.819843 3.003942 9.655264 6.540043 47 H 6.597061 7.853250 3.483009 10.561977 7.675529 48 H 6.056592 6.863730 4.187420 11.335428 6.923909 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334497 1.550799 0.000000 14 C 4.770532 2.548942 1.561375 0.000000 15 C 5.833715 3.914755 2.551585 1.533542 0.000000 16 C 5.428571 2.964200 2.519227 1.504763 2.480708 17 C 7.208605 4.782178 4.815575 3.914736 4.671659 18 C 6.614040 4.348085 4.261787 3.671085 4.357323 19 C 10.191549 8.873455 8.896770 8.913706 9.279553 20 C 7.281327 5.302259 5.264788 4.932397 5.493770 21 C 8.277408 6.342782 6.506345 6.140931 6.780661 22 C 9.124485 7.407579 7.565827 7.335733 7.895848 23 C 9.087034 7.585174 7.594552 7.532242 7.944889 24 C 8.185659 6.738299 6.562720 6.588087 6.884504 25 C 7.236357 5.551603 5.312932 5.228978 5.574950 26 C 3.240396 2.506114 1.523123 2.533789 3.003027 27 C 3.588880 3.563015 2.532740 3.624582 3.675317 28 C 4.245981 4.693988 3.802758 4.770294 4.680463 29 C 4.593828 5.048862 4.341791 5.120547 5.127302 30 C 4.321014 4.365821 3.838950 4.415234 4.667880 31 C 3.654604 3.092138 2.552576 3.115198 3.633716 32 H 3.127005 4.448756 5.181257 6.588323 7.550793 33 H 1.080609 2.864673 3.525252 4.844731 5.852326 34 H 4.228360 2.612882 1.929933 2.536999 3.130280 35 H 4.925142 2.758457 2.164594 1.092145 2.157139 36 H 8.140428 5.745121 5.875942 4.952004 5.669997 37 H 8.551688 6.507045 6.800612 6.305909 7.054914 38 H 9.971390 8.272082 8.529099 8.267974 8.875472 39 H 8.405910 7.187907 6.900348 7.063029 7.226884 40 H 6.670979 5.059710 4.591087 4.600671 4.799998 41 H 3.845429 3.805528 2.729191 3.872213 3.824281 42 H 5.420327 6.093613 5.424310 6.172686 6.096013 43 H 4.995650 5.041198 4.682365 5.083114 5.380572 44 H 2.757670 1.090408 2.183195 2.830082 4.241096 45 H 3.311297 1.089473 2.177593 2.737740 4.172817 46 H 5.962912 4.191639 2.756440 2.160424 1.090824 47 H 6.804436 4.716023 3.505985 2.174095 1.092176 48 H 5.817922 4.242219 2.819475 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734143 6.611647 5.701357 0.000000 20 C 3.594663 2.534810 1.472625 4.228846 0.000000 21 C 4.717837 3.031812 2.501270 3.717829 1.398058 22 C 5.971167 4.407064 3.771529 2.452554 2.418330 23 C 6.316180 5.201800 4.266669 1.434707 2.794143 24 C 5.532164 4.934318 3.760149 2.454302 2.417465 25 C 4.150512 3.753984 2.484057 3.720370 1.397432 26 C 3.861534 6.242025 5.752544 10.273637 6.754817 27 C 4.881607 7.248103 6.571912 10.538452 7.387215 28 C 6.132601 8.535317 7.922268 11.879579 8.767532 29 C 6.571722 8.977683 8.550297 12.907362 9.545173 30 C 5.856533 8.192239 7.943521 12.700860 9.071468 31 C 4.511846 6.830026 6.585496 11.448785 7.735059 32 H 6.708739 7.883358 6.941332 8.596915 6.968230 33 H 5.715850 7.639389 7.176468 11.125308 7.994710 34 H 2.505674 4.245241 3.222518 7.079034 3.802277 35 H 2.120441 4.264708 4.329259 9.791343 5.697327 36 H 3.491108 1.079132 2.201897 6.600781 2.930567 37 H 4.823593 2.746428 2.724127 4.583339 2.156613 38 H 6.860746 5.074131 4.646182 2.668897 3.401941 39 H 6.173060 5.871997 4.629505 2.672214 3.400689 40 H 3.766192 4.018017 2.680112 4.594712 2.145605 41 H 4.912541 7.164011 6.314251 9.796401 6.944138 42 H 7.637147 10.045074 9.628275 13.928207 10.617636 43 H 6.489899 8.735801 8.628748 13.577602 9.831274 44 H 3.389190 5.145276 4.979016 9.790024 6.073088 45 H 2.551506 3.920308 3.492206 8.027728 4.408010 46 H 2.761951 4.796866 4.202242 8.596155 5.104593 47 H 2.690903 4.480875 4.406196 9.457244 5.600420 48 H 3.434349 5.704172 5.410981 10.255214 6.538556 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780699 2.417882 1.396654 0.000000 25 C 2.407924 2.782532 2.407445 1.384415 0.000000 26 C 8.019430 9.055889 9.010493 7.906688 6.701303 27 C 8.710608 9.615780 9.373406 8.157548 7.076332 28 C 10.091468 10.999030 10.737176 9.503178 8.444360 29 C 10.829602 11.836190 11.702585 10.525977 9.386833 30 C 10.289409 11.394242 11.422278 10.340484 9.114423 31 C 8.930749 10.057806 10.142676 9.109409 7.852632 32 H 7.748512 8.151310 7.826899 7.044462 6.582915 33 H 9.020319 9.952662 9.971088 9.050984 8.020808 34 H 5.125632 6.001316 5.830369 4.707220 3.532697 35 H 6.794502 8.060674 8.386914 7.530286 6.158575 36 H 2.929818 4.248297 5.263259 5.269915 4.273331 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146708 1.083867 2.151699 3.398587 3.866357 39 H 3.864562 3.398808 2.151046 1.083880 2.146605 40 H 3.387750 3.865443 3.390615 2.142934 1.082932 41 H 8.287170 9.077887 8.702670 7.432998 6.453038 42 H 11.907894 12.903891 12.743004 11.547179 10.429433 43 H 10.999889 12.156946 12.270450 11.237317 9.979039 44 H 7.031632 8.173765 8.474219 7.697800 6.476002 45 H 5.349089 6.434993 6.719217 5.995957 4.816116 46 H 6.457704 7.444857 7.324587 6.168846 4.938835 47 H 6.796271 7.952857 8.107294 7.141755 5.829100 48 H 7.839938 8.942183 8.942961 7.832057 6.550478 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401613 1.384207 0.000000 29 C 2.819036 2.426255 1.383716 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716026 2.388276 1.381738 32 H 5.611096 5.565245 6.393860 7.183386 7.219606 33 H 3.042755 3.466330 3.851890 3.895587 3.512717 34 H 3.200701 3.615455 4.999272 5.878893 5.635984 35 H 2.748391 4.026712 4.977718 5.028596 4.074111 36 H 7.296500 8.323290 9.605073 10.016843 9.187267 37 H 8.320026 9.150095 10.514277 11.136926 10.472973 38 H 10.033029 10.637649 12.021235 12.827334 12.339108 39 H 8.129630 8.196824 9.492672 10.610096 10.565896 40 H 5.882779 6.142694 7.491834 8.486116 8.306146 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404184 3.867988 3.379518 2.166306 1.083303 44 H 2.716112 3.950516 4.873482 4.922899 3.996108 45 H 3.453903 4.477315 5.691411 6.104954 5.400439 46 H 3.319546 3.663754 4.763781 5.475629 5.252268 47 H 4.012874 4.735689 5.661602 5.993369 5.440161 48 H 2.672646 3.195701 3.950225 4.277154 3.896928 31 32 33 34 35 31 C 0.000000 32 H 6.483939 0.000000 33 H 3.058022 4.158281 0.000000 34 H 4.434145 4.814106 4.817055 0.000000 35 H 2.805569 7.113619 4.799775 3.531282 0.000000 36 H 7.828616 8.693472 8.580095 5.281674 5.211908 37 H 9.094953 8.248315 9.230107 5.663463 6.806632 38 H 10.988989 8.918132 10.804224 7.026530 8.930659 39 H 9.408749 7.054822 9.294753 4.979335 8.067561 40 H 7.100169 6.208515 7.413947 2.736062 5.613544 41 H 3.363486 5.185977 4.004668 3.177902 4.516094 42 H 3.384171 7.961060 4.658008 6.930641 6.036835 43 H 2.129966 8.021369 4.066506 6.552395 4.538956 44 H 2.769755 5.161918 2.731060 3.613375 2.597061 45 H 4.082218 4.579206 3.808979 2.518546 3.043967 46 H 4.256894 7.273130 6.134722 2.689263 3.057134 47 H 4.448001 8.510534 6.798313 3.945980 2.525972 48 H 3.098755 7.810733 5.669990 3.788974 2.475721 36 37 38 39 40 36 H 0.000000 37 H 2.316696 0.000000 38 H 4.714118 2.460133 0.000000 39 H 6.282428 4.948541 4.291517 0.000000 40 H 4.739770 4.288342 4.949277 2.474889 0.000000 41 H 8.239560 8.838570 10.122324 7.367851 5.472360 42 H 11.080170 12.219802 13.899462 11.591219 9.509626 43 H 9.681044 11.097960 13.068799 11.517193 9.215160 44 H 6.043335 7.053045 8.983055 8.205651 6.031937 45 H 4.831176 5.465770 7.258960 6.560881 4.499878 46 H 5.806006 6.889753 8.470731 6.395672 4.056859 47 H 5.370621 6.979086 8.883890 7.560682 5.167537 48 H 6.700206 8.116082 9.932189 8.098396 5.710658 41 42 43 44 45 41 H 0.000000 42 H 4.279980 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441462 5.919381 4.469392 0.000000 45 H 4.560388 7.160312 6.041322 1.774007 0.000000 46 H 3.499754 6.436984 6.087592 4.752846 4.375520 47 H 4.900832 6.914254 6.022178 4.939786 4.826473 48 H 3.547588 5.178790 4.598589 4.434789 4.737025 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338053 0.0735402 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1353423375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0942357556 Hartrees. 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-44707.chk" B after Tr= 0.000023 -0.000008 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. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000243 -0.000000180 2 9 -0.000000088 -0.000000130 -0.000000201 3 9 0.000000287 0.000000343 0.000000218 4 8 0.000000182 0.000000075 0.000000207 5 7 -0.000000256 -0.000000264 0.000000414 6 7 -0.000000385 0.000000295 0.000000084 7 7 0.000000072 0.000000399 0.000000263 8 7 0.000000113 -0.000000123 0.000000051 9 7 -0.000000016 -0.000000063 0.000000247 10 6 -0.000000347 0.000000215 0.000000232 11 6 -0.000000108 0.000000055 0.000000266 12 6 -0.000000228 -0.000000190 0.000000049 13 6 0.000000103 0.000000159 -0.000000106 14 6 -0.000000122 -0.000000134 -0.000000135 15 6 0.000000395 -0.000000118 -0.000000271 16 6 -0.000000020 -0.000000323 -0.000000171 17 6 0.000000068 -0.000000266 -0.000000291 18 6 -0.000000145 -0.000000284 -0.000000084 19 6 -0.000000411 0.000000281 -0.000000088 20 6 0.000000033 -0.000000124 -0.000000290 21 6 -0.000000181 -0.000000192 -0.000000290 22 6 -0.000000237 -0.000000093 0.000000025 23 6 0.000000036 0.000000007 -0.000000004 24 6 -0.000000142 0.000000060 0.000000019 25 6 -0.000000144 0.000000095 0.000000125 26 6 0.000000363 -0.000000074 -0.000000202 27 6 0.000000007 0.000000230 0.000000192 28 6 0.000000195 0.000000215 0.000000263 29 6 0.000000290 0.000000132 0.000000129 30 6 0.000000160 -0.000000034 0.000000012 31 6 0.000000264 0.000000055 -0.000000052 32 1 -0.000000416 0.000000405 0.000000373 33 1 -0.000000186 0.000000145 0.000000066 34 1 0.000000090 0.000000038 0.000000039 35 1 0.000000040 -0.000000138 -0.000000190 36 1 -0.000000146 -0.000000332 -0.000000295 37 1 -0.000000228 -0.000000211 -0.000000098 38 1 -0.000000267 -0.000000163 -0.000000052 39 1 -0.000000024 0.000000153 0.000000174 40 1 0.000000082 0.000000021 0.000000158 41 1 0.000000221 0.000000320 0.000000096 42 1 0.000000298 0.000000196 0.000000042 43 1 0.000000049 -0.000000012 -0.000000142 44 1 -0.000000129 -0.000000098 -0.000000096 45 1 -0.000000186 -0.000000085 -0.000000036 46 1 0.000000279 0.000000027 -0.000000092 47 1 0.000000332 -0.000000154 -0.000000252 48 1 0.000000335 -0.000000074 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000416 RMS 0.000000200 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 0.000000097 Search for a local minimum. Step number 232 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 122 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 DE= 2.73D-11 DEPred=-1.66D-11 R=-1.64D+00 Trust test=-1.64D+00 RLast= 5.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- -0.17452 0.00000 0.00002 0.00040 0.00129 Eigenvalues --- 0.00152 0.00190 0.00492 0.00631 0.00648 Eigenvalues --- 0.00826 0.01023 0.01401 0.01433 0.01620 Eigenvalues --- 0.01677 0.01793 0.01837 0.01943 0.02061 Eigenvalues --- 0.02076 0.02091 0.02141 0.02147 0.02225 Eigenvalues --- 0.02228 0.02274 0.02398 0.02426 0.02607 Eigenvalues --- 0.02671 0.02722 0.03144 0.03220 0.03411 Eigenvalues --- 0.03802 0.04405 0.04574 0.04778 0.05060 Eigenvalues --- 0.05150 0.05384 0.05618 0.05874 0.06959 Eigenvalues --- 0.07102 0.07430 0.07761 0.08593 0.08820 Eigenvalues --- 0.09063 0.10827 0.11736 0.11990 0.12829 Eigenvalues --- 0.13510 0.13705 0.14242 0.14496 0.14881 Eigenvalues --- 0.15061 0.15232 0.15544 0.15678 0.15792 Eigenvalues --- 0.15884 0.16482 0.16964 0.17434 0.17931 Eigenvalues --- 0.18319 0.18838 0.19643 0.20590 0.21357 Eigenvalues --- 0.21681 0.21955 0.22117 0.22269 0.22626 Eigenvalues --- 0.22956 0.23220 0.23532 0.24367 0.24838 Eigenvalues --- 0.25470 0.26468 0.26974 0.27690 0.28007 Eigenvalues --- 0.29632 0.30092 0.30636 0.31424 0.31676 Eigenvalues --- 0.32633 0.33135 0.33481 0.34031 0.34485 Eigenvalues --- 0.34647 0.35096 0.35355 0.35408 0.35486 Eigenvalues --- 0.35571 0.35676 0.35870 0.36013 0.36191 Eigenvalues --- 0.36663 0.37021 0.37558 0.37710 0.39221 Eigenvalues --- 0.39347 0.40257 0.40587 0.41534 0.42628 Eigenvalues --- 0.43162 0.44637 0.45110 0.46562 0.46773 Eigenvalues --- 0.47655 0.47924 0.48683 0.49142 0.50249 Eigenvalues --- 0.50660 0.51724 0.52033 0.54392 0.56230 Eigenvalues --- 0.57495 0.62527 1.25057 Eigenvalue 2 is 1.18D-12 Eigenvector: D73 D74 D75 D65 D63 1 0.32153 0.22222 0.21652 -0.19836 -0.19320 D5 D44 D27 D67 D7 1 0.17909 -0.16774 -0.16356 -0.16047 0.15626 Eigenvalue 3 is 2.48D-05 Eigenvector: D62 D61 D60 D56 D55 1 -0.31086 -0.28871 -0.28070 -0.26664 -0.24449 D54 D59 D58 D57 D105 1 -0.23648 -0.23593 -0.21378 -0.20576 -0.14850 Use linear search instead of GDIIS. RFO step: Lambda=-1.74516215D-01 EMin=-1.74516213D-01 I= 1 Eig= -1.75D-01 Dot1= -3.83D-08 I= 1 Stepn= -1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.83D-08. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= 1.70D-08. Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.03760170 RMS(Int)= 0.00028430 Iteration 2 RMS(Cart)= 0.00053518 RMS(Int)= 0.00002012 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 -0.00000 0.00000 0.01759 0.01758 3.30069 R2 3.25236 -0.00000 0.00000 0.01420 0.01420 3.26656 R3 2.56799 0.00000 0.00000 0.00044 0.00044 2.56843 R4 2.53436 -0.00000 0.00000 0.00732 0.00732 2.54168 R5 2.65095 0.00000 0.00000 0.00139 0.00139 2.65234 R6 1.84004 0.00000 0.00000 -0.00253 -0.00253 1.83751 R7 2.55414 -0.00000 0.00000 0.00177 0.00175 2.55589 R8 2.54570 0.00000 0.00000 -0.00054 -0.00056 2.54514 R9 2.72666 0.00000 0.00000 0.00359 0.00359 2.73025 R10 2.48936 0.00000 0.00000 0.00237 0.00238 2.49174 R11 2.56827 -0.00000 0.00000 -0.00620 -0.00618 2.56209 R12 2.48546 0.00000 0.00000 0.02070 0.02070 2.50616 R13 2.45421 0.00000 0.00000 -0.01091 -0.01091 2.44329 R14 2.60921 -0.00000 0.00000 0.00339 0.00340 2.61261 R15 2.18567 0.00000 0.00000 -0.00667 -0.00667 2.17900 R16 2.04181 -0.00000 0.00000 0.00127 0.00127 2.04308 R17 2.04206 0.00000 0.00000 0.00208 0.00208 2.04413 R18 2.93059 -0.00000 0.00000 0.00954 0.00954 2.94013 R19 2.06057 -0.00000 0.00000 -0.01833 -0.01833 2.04225 R20 2.05881 -0.00000 0.00000 0.00685 0.00685 2.06566 R21 2.95057 0.00000 0.00000 0.01867 0.01867 2.96924 R22 2.87829 0.00000 0.00000 0.01218 0.01218 2.89047 R23 2.89797 0.00000 0.00000 -0.01457 -0.01457 2.88341 R24 2.84359 0.00000 0.00000 0.00099 0.00099 2.84458 R25 2.06386 0.00000 0.00000 0.00730 0.00730 2.07116 R26 2.06136 -0.00000 0.00000 -0.01204 -0.01204 2.04932 R27 2.06391 -0.00000 0.00000 -0.00694 -0.00694 2.05697 R28 2.06258 -0.00000 0.00000 0.00336 0.00336 2.06594 R29 2.57710 -0.00000 0.00000 0.01048 0.01050 2.58760 R30 2.03926 -0.00000 0.00000 0.00429 0.00429 2.04355 R31 2.78286 -0.00000 0.00000 0.00117 0.00117 2.78403 R32 2.71120 -0.00000 0.00000 -0.00005 -0.00005 2.71115 R33 2.64195 -0.00000 0.00000 -0.00478 -0.00478 2.63717 R34 2.64076 -0.00000 0.00000 -0.01637 -0.01636 2.62440 R35 2.61441 0.00000 0.00000 0.00898 0.00897 2.62338 R36 2.04903 0.00000 0.00000 0.00518 0.00518 2.05421 R37 2.64086 0.00000 0.00000 0.00609 0.00609 2.64695 R38 2.04821 -0.00000 0.00000 0.00585 0.00585 2.05406 R39 2.63929 -0.00000 0.00000 -0.00792 -0.00792 2.63138 R40 2.61617 -0.00000 0.00000 -0.00490 -0.00489 2.61127 R41 2.04824 -0.00000 0.00000 -0.00340 -0.00340 2.04484 R42 2.04645 -0.00000 0.00000 -0.00323 -0.00323 2.04322 R43 2.62958 -0.00000 0.00000 -0.01330 -0.01330 2.61628 R44 2.63054 0.00000 0.00000 0.00159 0.00159 2.63213 R45 2.61577 -0.00000 0.00000 0.00278 0.00278 2.61856 R46 2.04317 -0.00000 0.00000 0.00177 0.00177 2.04494 R47 2.61484 -0.00000 0.00000 0.00299 0.00298 2.61783 R48 2.62515 -0.00000 0.00000 0.00648 0.00647 2.63163 R49 2.04654 0.00000 0.00000 0.00485 0.00485 2.05139 R50 2.61111 -0.00000 0.00000 -0.00993 -0.00993 2.60117 R51 2.04715 0.00000 0.00000 0.00274 0.00274 2.04989 A1 1.55983 0.00000 0.00000 0.00461 0.00456 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3.14011 D120 0.00162 0.00000 0.00000 0.00046 0.00046 0.00208 D121 3.13450 0.00000 0.00000 0.00080 0.00077 3.13527 D122 0.00165 -0.00000 0.00000 -0.00753 -0.00751 -0.00586 D123 -0.00727 0.00000 0.00000 -0.00249 -0.00251 -0.00978 D124 -3.14012 -0.00000 0.00000 -0.01082 -0.01079 3.13228 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.159488 0.000006 NO RMS Displacement 0.037582 0.000004 NO Predicted change in Energy=-1.363334D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998452 7.898845 6.640126 2 9 0 -2.041377 10.772443 2.840477 3 9 0 2.327927 9.508366 -0.103975 4 8 0 1.110085 8.430785 4.419103 5 7 0 1.142761 11.151572 5.109480 6 7 0 2.115477 10.834430 5.994102 7 7 0 2.823113 12.475826 4.610512 8 7 0 -0.503882 7.391968 6.480753 9 7 0 3.773425 4.298260 11.979472 10 6 0 3.087462 11.660975 5.661380 11 6 0 1.590834 12.113602 4.280212 12 6 0 -0.093739 10.404262 5.111998 13 6 0 -0.047510 9.178990 4.154273 14 6 0 -1.343280 8.311235 4.346178 15 6 0 -1.339128 7.080794 3.443867 16 6 0 -1.480720 7.862512 5.776438 17 6 0 -2.217747 7.207505 8.018738 18 6 0 -0.886440 7.022862 7.757000 19 6 0 2.998519 4.787095 11.279364 20 6 0 0.109366 6.459997 8.685442 21 6 0 -0.140327 6.390333 10.056682 22 6 0 0.798874 5.843406 10.920373 23 6 0 2.010661 5.359810 10.410781 24 6 0 2.262679 5.435763 9.043420 25 6 0 1.318860 5.984185 8.196139 26 6 0 0.057664 9.660696 2.706349 27 6 0 1.167045 9.358976 1.934984 28 6 0 1.244739 9.819189 0.630270 29 6 0 0.246281 10.587903 0.054769 30 6 0 -0.870640 10.900670 0.825477 31 6 0 -0.938154 10.438482 2.120285 32 1 0 4.027135 11.673761 6.195923 33 1 0 0.993592 12.521673 3.475927 34 1 0 1.009410 8.062752 5.313487 35 1 0 -2.200654 8.947159 4.097694 36 1 0 -2.770048 6.971356 8.917973 37 1 0 -1.066457 6.788556 10.463321 38 1 0 0.607951 5.795926 11.989384 39 1 0 3.199477 5.059185 8.654191 40 1 0 1.515485 6.035442 7.134179 41 1 0 1.969810 8.768639 2.356987 42 1 0 0.344437 10.928175 -0.971389 43 1 0 -1.689392 11.494723 0.433765 44 1 0 -0.911532 11.056337 4.840066 45 1 0 -0.237000 10.067034 6.141860 46 1 0 -0.455295 6.482488 3.635982 47 1 0 -2.224561 6.477679 3.636467 48 1 0 -1.336096 7.370389 2.389676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.859104 0.000000 3 F 8.743213 5.418349 0.000000 4 O 4.700637 4.231683 4.806512 0.000000 5 N 5.483864 3.928212 5.593288 2.807200 0.000000 6 N 5.931887 5.218106 6.244208 3.044494 1.352520 7 N 7.678458 5.449569 5.592622 4.396983 2.196861 8 N 2.550530 5.200300 7.473749 2.816812 4.327407 9 N 9.345113 12.619358 13.237989 9.018332 10.054107 10 C 7.221491 5.920470 6.200802 3.985900 2.084693 11 C 6.662952 4.130920 5.152830 3.716659 1.346832 12 C 4.129122 3.014740 5.820092 2.413278 1.444788 13 C 4.065255 2.870655 4.887112 1.403557 2.494042 14 C 2.858646 2.968505 5.891922 2.457359 3.851045 15 C 3.693052 3.805983 5.650450 2.961791 5.050275 16 C 1.746651 4.171559 7.196797 2.979524 4.259743 17 C 1.728590 6.289219 9.588305 5.052549 5.942429 18 C 2.544671 6.290106 8.849001 4.136414 5.307850 19 C 8.195681 11.508248 12.341820 7.994113 9.056373 20 C 3.989002 7.575388 9.563912 4.804902 5.988847 21 C 4.702908 8.653930 10.911158 6.124481 6.985021 22 C 6.079887 9.881657 11.717772 7.004133 7.877903 23 C 6.764300 10.150128 11.308018 6.792799 7.899465 24 C 6.286660 9.245623 10.013250 5.628759 7.028554 25 C 4.972553 7.931060 9.073585 4.505045 6.021658 26 C 5.283803 2.379064 3.615967 2.356650 3.029057 27 C 6.451490 3.621019 2.351025 2.652477 3.645740 28 C 7.603339 4.073360 1.345000 4.037457 4.674288 29 C 7.818328 3.609377 2.350288 4.944364 5.164446 30 C 6.881038 2.333943 3.610156 4.789338 4.740192 31 C 5.578848 1.359157 4.059524 3.675689 3.711333 32 H 7.987877 6.992727 6.874952 4.709901 3.126124 33 H 6.878889 3.560146 4.865817 4.199824 2.137270 34 H 4.224903 4.771321 5.759963 0.972371 3.098421 35 H 2.863461 2.222077 6.202985 3.366146 4.130566 36 H 2.470018 7.205219 10.668707 6.117613 6.876692 37 H 4.425174 8.656187 11.427465 6.630748 7.251219 38 H 6.785497 10.746495 12.766748 8.031424 8.735104 39 H 7.108759 9.690569 9.862063 5.802517 7.342495 40 H 4.908359 7.316169 8.069209 3.643302 5.514809 41 H 6.617058 4.509835 2.594568 2.259556 3.733443 42 H 8.847990 4.499632 2.588918 5.990040 6.137117 43 H 7.291289 2.537291 4.513715 5.753930 5.477331 44 H 4.191087 2.314196 6.110143 3.340310 2.074072 45 H 3.546115 3.827860 6.775059 2.731271 2.036117 46 H 4.183132 4.642434 5.557836 2.619075 5.150275 47 H 3.411831 4.371746 6.625792 3.942969 5.945915 48 H 4.594455 3.503515 4.920804 3.350644 5.276307 6 7 8 9 10 6 N 0.000000 7 N 2.260365 0.000000 8 N 4.352978 6.357068 0.000000 9 N 9.016372 11.048857 7.622486 0.000000 10 C 1.318573 1.355797 5.638577 9.726171 0.000000 11 C 2.202033 1.326203 5.614628 11.185789 2.086239 12 C 2.417393 3.612602 3.334011 9.969976 3.464273 13 C 3.286938 4.395197 2.968877 9.982725 4.273134 14 C 4.587501 5.896823 2.471043 10.027553 5.708064 15 C 5.703313 6.913153 3.164987 10.331371 6.744636 16 C 4.670365 6.415998 1.292936 8.876235 5.942209 17 C 6.002547 8.048694 2.310142 7.748887 7.316815 18 C 5.162109 7.307256 1.382533 6.853252 6.457215 19 C 8.079853 10.179438 6.486821 1.153078 8.878057 20 C 5.513933 7.756267 2.470889 5.380434 6.712986 21 C 6.429868 8.687691 3.731315 4.836459 7.583995 22 C 7.135258 9.375547 4.879082 3.515270 8.169379 23 C 7.034878 9.216338 5.088979 2.587473 7.963730 24 C 6.202065 8.338300 4.248277 3.492373 7.132441 25 C 5.385948 7.567093 2.871722 4.814649 6.463660 26 C 4.052353 4.381610 4.439436 11.338139 4.681132 27 C 4.421869 4.428969 5.227345 11.545380 4.782597 28 C 5.528073 5.038979 6.570938 12.871647 5.665674 29 C 6.231400 5.564092 7.215956 13.935526 6.376353 30 C 5.969587 5.518281 6.665407 13.768470 6.295283 31 C 4.948524 4.949659 5.336995 12.534147 5.499038 32 H 2.097533 2.146277 6.240593 9.376130 1.081150 33 H 3.232123 2.153261 6.130684 12.151636 3.146633 34 H 3.060853 4.822750 2.025467 8.139197 4.169717 35 H 5.078104 6.160577 3.313099 10.928143 6.146062 36 H 6.880459 8.951919 3.354469 7.702938 8.179753 37 H 6.816724 9.040419 4.067117 5.650199 8.003384 38 H 7.975122 10.196851 5.841963 3.501903 8.977217 39 H 6.450161 8.455741 4.886775 3.459179 7.249351 40 H 4.968909 7.039697 2.518923 5.620761 6.023859 41 H 4.185369 4.421509 5.001982 10.762412 4.531420 42 H 7.187728 6.300530 8.292095 14.947860 7.214902 43 H 6.769812 6.226594 7.402979 14.660654 7.083356 44 H 3.247126 4.001901 4.035547 10.889974 4.126996 45 H 2.478886 4.184686 2.709623 9.134548 3.718005 46 H 5.577544 6.900563 2.987011 9.605558 6.593185 47 H 6.586019 7.899718 3.447698 10.503876 7.693141 48 H 6.074934 6.949577 4.174920 11.292004 6.977180 11 12 13 14 15 11 C 0.000000 12 C 2.539980 0.000000 13 C 3.363329 1.555849 0.000000 14 C 4.803267 2.555112 1.571257 0.000000 15 C 5.883307 3.921619 2.564250 1.525833 0.000000 16 C 5.453889 2.970807 2.533501 1.505286 2.464147 17 C 7.249252 4.814541 4.850853 3.933270 4.660201 18 C 6.643838 4.365579 4.281627 3.674550 4.337211 19 C 10.229732 8.896687 8.906961 8.907293 9.245067 20 C 7.318746 5.326160 5.286683 4.936241 5.473356 21 C 8.313864 6.368964 6.528679 6.143844 6.755974 22 C 9.167022 7.438776 7.590954 7.341596 7.874028 23 C 9.130928 7.612628 7.613546 7.532545 7.919644 24 C 8.230009 6.759790 6.576661 6.582960 6.858143 25 C 7.278612 5.571754 5.330142 5.227270 5.554416 26 C 3.293084 2.522491 1.529571 2.544156 3.025038 27 C 3.642479 3.574300 2.536293 3.635017 3.707795 28 C 4.325065 4.713779 3.807671 4.772813 4.700160 29 C 4.689344 5.071972 4.344800 5.111371 5.128287 30 C 4.411944 4.384547 3.837005 4.395895 4.654772 31 C 3.723854 3.108786 2.552778 3.105464 3.631352 32 H 3.130331 4.446136 5.195666 6.600720 7.580629 33 H 1.081709 2.888329 3.566171 4.893475 5.919947 34 H 4.220794 2.596191 1.925316 2.555892 3.158378 35 H 4.943183 2.755186 2.166328 1.096008 2.157090 36 H 8.183448 5.782121 5.914279 4.973153 5.659094 37 H 8.581850 6.531169 6.823233 6.309883 7.030824 38 H 10.015509 8.308283 8.559422 8.279654 8.858208 39 H 8.454834 7.208484 6.911220 7.054888 7.199535 40 H 6.715269 5.075964 4.604854 4.596164 4.781211 41 H 3.877008 3.810982 2.732801 3.891358 3.870297 42 H 5.526125 6.121608 5.430073 6.162247 6.093539 43 H 5.092941 5.061726 4.679805 5.055824 5.354079 44 H 2.773641 1.080710 2.177448 2.822396 4.235227 45 H 3.315894 1.093098 2.185184 2.744296 4.172707 46 H 6.025871 4.205907 2.775975 2.153418 1.084453 47 H 6.836320 4.704854 3.507814 2.154594 1.088501 48 H 5.885500 4.261323 2.836423 2.170977 1.093249 16 17 18 19 20 16 C 0.000000 17 C 2.449521 0.000000 18 C 2.231772 1.369298 0.000000 19 C 7.733303 6.610560 5.700756 0.000000 20 C 3.599683 2.533519 1.473245 4.227794 0.000000 21 C 4.720641 3.022691 2.499063 3.730641 1.395529 22 C 5.977742 4.402300 3.773371 2.466396 2.418785 23 C 6.319050 5.197622 4.266320 1.434679 2.793229 24 C 5.529495 4.925775 3.753759 2.441655 2.411215 25 C 4.149784 3.746408 2.476902 3.709523 1.388773 26 C 3.876279 6.278306 5.775689 10.290637 6.782086 27 C 4.899677 7.286818 6.600766 10.562852 7.422361 28 C 6.143270 8.567331 7.946801 11.908020 8.801081 29 C 6.568698 8.995740 8.562531 12.931193 9.568013 30 C 5.840772 8.197388 7.942522 12.713377 9.080695 31 C 4.505270 6.846044 6.591031 11.459681 7.747704 32 H 6.711040 7.891048 6.943418 8.621229 6.980684 33 H 5.755203 7.693518 7.217966 11.168575 8.041443 34 H 2.540703 4.297020 3.262879 7.090711 3.840440 35 H 2.124370 4.289671 4.338272 9.793566 5.706978 36 H 3.510807 1.081400 2.213253 6.604812 2.933698 37 H 4.826164 2.734405 2.722403 4.603891 2.156703 38 H 6.872701 5.073771 4.653133 2.690109 3.406701 39 H 6.168009 5.862200 4.621222 2.646876 3.392939 40 H 3.762830 4.011633 2.670609 4.576060 2.136313 41 H 4.941646 7.213057 6.353428 9.824447 6.988591 42 H 7.632999 10.061340 9.641126 13.958438 10.643038 43 H 6.463796 8.728758 8.618123 13.586604 9.832302 44 H 3.376579 5.159812 4.977756 9.800840 6.079102 45 H 2.557399 3.952586 3.506770 8.046135 4.427244 46 H 2.745454 4.779167 4.178598 8.557131 5.080983 47 H 2.655285 4.442634 4.366530 9.410235 5.562344 48 H 3.425385 5.700016 5.397326 10.221979 6.523407 21 22 23 24 25 21 C 0.000000 22 C 1.388232 0.000000 23 C 2.411247 1.400706 0.000000 24 C 2.777110 2.414922 1.392465 0.000000 25 C 2.399126 2.776987 2.402722 1.381827 0.000000 26 C 8.047476 9.087974 9.037150 7.929099 6.726450 27 C 8.745516 9.655672 9.409790 8.192794 7.114374 28 C 10.125844 11.040465 10.776413 9.541054 8.482636 29 C 10.853909 11.869160 11.734265 10.554916 9.414167 30 C 10.300080 11.413593 11.440327 10.354587 9.126466 31 C 8.944855 10.078369 10.159760 9.121530 7.864532 32 H 7.758080 8.169157 7.854754 7.080547 6.611118 33 H 9.065619 10.002847 10.020924 9.100422 8.070003 34 H 5.159146 6.033821 5.855835 4.731189 3.567335 35 H 6.803812 8.073376 8.394005 7.530700 6.161448 36 H 2.923984 4.244889 5.261249 5.263281 4.267871 37 H 1.087039 2.140482 3.393042 3.863847 3.387753 38 H 2.156055 1.086964 2.156335 3.398021 3.863877 39 H 3.859174 3.393151 2.142257 1.082081 2.145263 40 H 3.377675 3.858195 3.381981 2.136145 1.081225 41 H 8.330325 9.124672 8.745592 7.476778 6.501739 42 H 11.935048 12.941228 12.780328 11.581996 10.461171 43 H 11.002496 12.169543 12.282849 11.245266 9.983488 44 H 7.041267 8.189644 8.486607 7.702898 6.478008 45 H 5.371527 6.461134 6.740447 6.009668 4.828086 46 H 6.429082 7.419145 7.296523 6.141938 4.918431 47 H 6.750617 7.911936 8.067097 7.103242 5.795686 48 H 7.821340 8.925388 8.920837 7.808090 6.533403 26 27 28 29 30 26 C 0.000000 27 C 1.384473 0.000000 28 C 2.396742 1.385680 0.000000 29 C 2.815345 2.427607 1.385295 0.000000 30 C 2.436588 2.785676 2.383807 1.392597 0.000000 31 C 1.392865 2.373085 2.714532 2.385701 1.376483 32 H 5.655640 5.629738 6.492893 7.292992 7.309416 33 H 3.106992 3.522392 3.932462 4.000283 3.623244 34 H 3.202564 3.622061 5.007291 5.883270 5.632992 35 H 2.746812 4.023469 4.965299 5.002476 4.036402 36 H 7.335719 8.364423 9.639226 10.036635 9.194332 37 H 8.347662 9.183035 10.545864 11.157790 10.480260 38 H 10.070452 10.681707 12.067378 12.865803 12.364362 39 H 8.149952 8.232054 9.532153 10.641341 10.581945 40 H 5.905369 6.180527 7.529335 8.511982 8.316475 41 H 2.138719 1.082135 2.147309 3.403011 3.867717 42 H 3.900577 3.403832 2.146091 1.085551 2.169309 43 H 3.403012 3.869664 3.384545 2.170895 1.084753 44 H 2.727619 3.954873 4.889010 4.945607 4.017814 45 H 3.471984 4.491158 5.712670 6.128421 5.418522 46 H 3.350873 3.714776 4.801874 5.492880 5.252788 47 H 4.025577 4.764442 5.677935 5.985613 5.412727 48 H 2.699696 3.229077 3.968985 4.278797 3.889248 31 32 33 34 35 31 C 0.000000 32 H 6.541470 0.000000 33 H 3.147871 4.161697 0.000000 34 H 4.430985 4.787979 4.822744 0.000000 35 H 2.779945 7.114934 4.833937 3.544692 0.000000 36 H 7.847633 8.701946 8.636369 5.335520 5.240525 37 H 9.107396 8.247460 9.270173 5.696806 6.816684 38 H 11.015574 8.933306 10.856489 7.061676 8.949710 39 H 9.420655 7.104978 9.347142 4.997810 8.064702 40 H 7.109587 6.243345 7.465010 2.771465 5.613202 41 H 3.361644 5.235432 4.036123 3.187716 4.522687 42 H 3.382793 8.092498 4.768570 6.939201 6.008121 43 H 2.127053 8.118694 4.184230 6.547796 4.491752 44 H 2.789205 5.158487 2.763617 3.588273 2.581004 45 H 4.099104 4.557120 3.827115 2.501378 3.047732 46 H 4.263845 7.320847 6.212620 2.730681 3.055169 47 H 4.431886 8.522546 6.849244 3.972835 2.512297 48 H 3.105499 7.859439 5.757006 3.811750 2.480119 36 37 38 39 40 36 H 0.000000 37 H 2.307323 0.000000 38 H 4.714454 2.473424 0.000000 39 H 6.273851 4.945894 4.287459 0.000000 40 H 4.735362 4.279813 4.945099 2.469684 0.000000 41 H 8.291140 8.879881 10.172254 7.411268 5.522530 42 H 11.097564 12.242535 13.942420 11.629621 9.539939 43 H 9.675249 11.096308 13.087643 11.527904 9.217946 44 H 6.063866 7.061087 9.005193 8.210589 6.030154 45 H 4.868917 5.487389 7.290394 6.572650 4.506621 46 H 5.787616 6.861469 8.448739 6.369111 4.039951 47 H 5.332502 6.931362 8.846419 7.523952 5.139796 48 H 6.695827 8.099073 9.920315 8.072003 5.694199 41 42 43 44 45 41 H 0.000000 42 H 4.287601 0.000000 43 H 4.951774 2.536118 0.000000 44 H 4.438623 5.947007 4.495858 0.000000 45 H 4.569584 7.188738 6.060535 1.768723 0.000000 46 H 3.569797 6.452253 6.074511 4.751638 4.379046 47 H 4.947556 6.902102 5.976155 4.912923 4.807376 48 H 3.589594 5.174823 4.578267 4.446446 4.749610 46 47 48 46 H 0.000000 47 H 1.769272 0.000000 48 H 1.765632 1.772227 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2317206 0.0730168 0.0653393 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.6965519994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3123.6557132409 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.68D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.028488 0.012212 -0.018686 Rot= 1.000000 -0.000437 -0.000279 0.000749 Ang= -0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RCAM-B3LYP) = -1794.79690765 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001387612 -0.001592717 0.000034521 2 9 0.000767025 -0.000529875 0.001495693 3 9 -0.002629823 0.000717902 0.002242917 4 8 -0.003126766 -0.001915829 -0.000916171 5 7 0.003926102 -0.002511741 -0.000559704 6 7 0.000002719 0.002136157 0.002229813 7 7 -0.010791306 -0.003365526 -0.003942007 8 7 0.005937347 -0.002855406 0.004058895 9 7 0.006713731 -0.002761551 0.005210319 10 6 0.000554433 -0.002596760 0.000627431 11 6 0.005567114 0.004335564 0.001958481 12 6 0.002919042 -0.003975028 0.000111872 13 6 0.000497222 0.001645043 0.000705593 14 6 0.001418142 0.006258328 0.001968733 15 6 -0.001360197 0.002178942 -0.004684742 16 6 -0.005417499 0.002750463 0.002496059 17 6 0.004391073 0.002658845 -0.005866938 18 6 -0.006058222 -0.000163889 0.001183098 19 6 -0.008494340 0.002160896 -0.003415613 20 6 -0.005099764 0.002747359 -0.000784422 21 6 0.001378829 -0.000856038 0.006280146 22 6 -0.000426823 0.000428566 -0.000434236 23 6 -0.001853611 0.001489563 0.002106028 24 6 0.001283269 -0.000384476 -0.000551848 25 6 0.004507960 -0.002080772 -0.004354106 26 6 -0.006142539 0.000691040 0.007903325 27 6 0.004841339 -0.001851814 -0.002943863 28 6 0.000473868 0.001006689 -0.002622874 29 6 -0.000214060 -0.000253283 0.000063405 30 6 0.002435228 0.000888325 -0.005404511 31 6 -0.001455596 -0.000156440 0.001486062 32 1 -0.000392191 -0.000030931 -0.000038696 33 1 0.000435121 -0.000378186 0.000646469 34 1 0.000507404 -0.000792422 0.000615109 35 1 0.001734315 -0.002196192 0.000673867 36 1 0.001000071 0.000380556 -0.001516050 37 1 0.001775268 -0.000938313 -0.000372798 38 1 -0.000021769 0.000189587 -0.002223159 39 1 0.001036579 -0.000070749 -0.001096241 40 1 0.000142490 0.000333610 -0.001402521 41 1 -0.000345410 0.000160538 -0.000338545 42 1 0.000184201 -0.000673565 0.001749763 43 1 0.000973810 -0.000377455 0.000362597 44 1 -0.004974707 0.004490939 -0.001694550 45 1 0.000276068 0.000294908 -0.002560740 46 1 0.003755635 -0.002322453 0.001185794 47 1 -0.001735393 -0.002170111 -0.000655558 48 1 -0.000283003 -0.000142299 0.000983903 ------------------------------------------------------------------- Cartesian Forces: Max 0.010791306 RMS 0.002858140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010314101 RMS 0.001871457 Search for a local minimum. Step number 233 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 122 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.68162 0.00000 0.00011 0.00019 0.00112 Eigenvalues --- 0.00281 0.00380 0.00447 0.00654 0.00929 Eigenvalues --- 0.01083 0.01140 0.01352 0.01474 0.01598 Eigenvalues --- 0.01685 0.01722 0.01819 0.01925 0.02013 Eigenvalues --- 0.02077 0.02088 0.02129 0.02160 0.02195 Eigenvalues --- 0.02254 0.02284 0.02374 0.02502 0.02605 Eigenvalues --- 0.02794 0.02978 0.03036 0.03479 0.03926 Eigenvalues --- 0.04103 0.04320 0.04522 0.04718 0.04823 Eigenvalues --- 0.05006 0.05520 0.05611 0.05655 0.06106 Eigenvalues --- 0.06613 0.07018 0.07501 0.07930 0.09118 Eigenvalues --- 0.09388 0.10448 0.12256 0.12606 0.13083 Eigenvalues --- 0.13281 0.13674 0.14487 0.14642 0.14911 Eigenvalues --- 0.15309 0.15564 0.15612 0.15700 0.15783 Eigenvalues --- 0.16112 0.16452 0.17323 0.17823 0.17927 Eigenvalues --- 0.18353 0.18762 0.20025 0.20366 0.20847 Eigenvalues --- 0.21163 0.21615 0.21950 0.22026 0.22501 Eigenvalues --- 0.22823 0.23438 0.23671 0.24208 0.24762 Eigenvalues --- 0.25745 0.25975 0.26875 0.27564 0.28042 Eigenvalues --- 0.28941 0.30408 0.30532 0.31940 0.32444 Eigenvalues --- 0.32955 0.33257 0.33410 0.34169 0.34831 Eigenvalues --- 0.35007 0.35217 0.35273 0.35425 0.35559 Eigenvalues --- 0.35684 0.35766 0.35978 0.36223 0.36445 Eigenvalues --- 0.36961 0.37338 0.37633 0.38181 0.38452 Eigenvalues --- 0.39896 0.40527 0.41302 0.41716 0.42182 Eigenvalues --- 0.43515 0.44213 0.45077 0.45997 0.46215 Eigenvalues --- 0.46595 0.48053 0.48536 0.49215 0.49745 Eigenvalues --- 0.51051 0.51753 0.52621 0.53465 0.56069 Eigenvalues --- 0.57821 0.62428 1.27465 RFO step: Lambda=-6.81616572D-01 EMin=-6.81616569D-01 I= 1 Eig= -6.82D-01 Dot1= -4.99D-08 I= 1 Stepn= -1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.99D-08. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= 5.06D-09. Quartic linear search produced a step of -0.99999. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.06652401 RMS(Int)= 0.00079767 Iteration 2 RMS(Cart)= 0.00163273 RMS(Int)= 0.00003887 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00003887 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30069 -0.00390 -0.01758 0.02133 0.00375 3.30445 R2 3.26656 -0.00318 -0.01420 0.00868 -0.00552 3.26104 R3 2.56843 0.00004 -0.00044 -0.00725 -0.00770 2.56074 R4 2.54168 -0.00351 -0.00732 0.00549 -0.00183 2.53985 R5 2.65234 -0.00077 -0.00139 -0.00788 -0.00927 2.64307 R6 1.83751 0.00081 0.00253 0.00041 0.00294 1.84046 R7 2.55589 -0.00026 -0.00175 0.03651 0.03474 2.59063 R8 2.54514 -0.00137 0.00056 -0.02230 -0.02181 2.52333 R9 2.73025 -0.00185 -0.00359 -0.00665 -0.01024 2.72001 R10 2.49174 -0.00192 -0.00238 -0.01006 -0.01239 2.47936 R11 2.56209 0.00201 0.00618 0.00216 0.00840 2.57048 R12 2.50616 -0.01031 -0.02070 -0.00331 -0.02403 2.48213 R13 2.44329 0.00473 0.01091 -0.00962 0.00130 2.44459 R14 2.61261 -0.00344 -0.00340 0.02494 0.02154 2.63415 R15 2.17900 0.00885 0.00667 -0.00884 -0.00217 2.17683 R16 2.04308 -0.00036 -0.00127 0.00620 0.00493 2.04801 R17 2.04413 -0.00086 -0.00208 -0.00245 -0.00453 2.03960 R18 2.94013 -0.00317 -0.00954 0.01525 0.00570 2.94583 R19 2.04225 0.00690 0.01833 -0.00523 0.01310 2.05534 R20 2.06566 -0.00254 -0.00685 0.00376 -0.00309 2.06256 R21 2.96924 -0.00654 -0.01867 -0.00576 -0.02443 2.94481 R22 2.89047 -0.00398 -0.01218 -0.01081 -0.02299 2.86748 R23 2.88341 0.00386 0.01457 -0.00361 0.01096 2.89437 R24 2.84458 -0.00124 -0.00099 -0.01478 -0.01577 2.82881 R25 2.07116 -0.00278 -0.00730 0.00531 -0.00199 2.06916 R26 2.04932 0.00455 0.01204 0.00140 0.01344 2.06276 R27 2.05697 0.00250 0.00694 -0.00434 0.00261 2.05958 R28 2.06594 -0.00099 -0.00336 0.00136 -0.00200 2.06394 R29 2.58760 -0.00478 -0.01050 0.01787 0.00737 2.59496 R30 2.04355 -0.00185 -0.00429 0.00150 -0.00279 2.04076 R31 2.78403 -0.00012 -0.00117 0.02955 0.02838 2.81241 R32 2.71115 0.00011 0.00005 -0.00930 -0.00924 2.70191 R33 2.63717 0.00294 0.00478 0.00381 0.00860 2.64576 R34 2.62440 0.00699 0.01636 0.01537 0.03174 2.65614 R35 2.62338 -0.00439 -0.00897 -0.00157 -0.01054 2.61283 R36 2.05421 -0.00200 -0.00518 -0.00058 -0.00576 2.04845 R37 2.64695 -0.00239 -0.00609 -0.01074 -0.01683 2.63012 R38 2.05406 -0.00220 -0.00585 -0.00290 -0.00875 2.04531 R39 2.63138 0.00426 0.00792 -0.00657 0.00134 2.63272 R40 2.61127 0.00252 0.00489 0.01100 0.01589 2.62717 R41 2.04484 0.00132 0.00340 0.00114 0.00454 2.04938 R42 2.04322 0.00142 0.00323 0.01407 0.01730 2.06051 R43 2.61628 0.00491 0.01330 0.01880 0.03210 2.64838 R44 2.63213 -0.00014 -0.00159 -0.01310 -0.01470 2.61743 R45 2.61856 -0.00048 -0.00278 0.01120 0.00843 2.62698 R46 2.04494 -0.00048 -0.00177 0.00725 0.00549 2.05043 R47 2.61783 -0.00229 -0.00298 0.01174 0.00876 2.62658 R48 2.63163 -0.00183 -0.00647 0.00971 0.00324 2.63486 R49 2.05139 -0.00185 -0.00485 0.00135 -0.00351 2.04789 R50 2.60117 0.00437 0.00993 0.00382 0.01374 2.61492 R51 2.04989 -0.00107 -0.00274 -0.00374 -0.00648 2.04341 A1 1.56439 -0.00284 -0.00456 -0.00267 -0.00721 1.55718 A2 1.86494 0.00138 0.00635 -0.01349 -0.00715 1.85780 A3 1.90809 0.00211 0.00330 0.01125 0.01447 1.92256 A4 2.08642 0.00221 0.01606 -0.01274 0.00335 2.08977 A5 2.28533 -0.00430 -0.01917 0.00132 -0.01781 2.26752 A6 1.79069 -0.00295 -0.00333 -0.00798 -0.01125 1.77943 A7 1.78243 0.00196 0.00524 0.02245 0.02774 1.81017 A8 1.97248 -0.00315 -0.00988 0.00057 -0.00930 1.96318 A9 2.01374 -0.00069 -0.00379 -0.01026 -0.01393 1.99981 A10 2.12156 0.00021 0.00209 -0.00028 0.00178 2.12334 A11 2.14787 0.00048 0.00169 0.01048 0.01214 2.16001 A12 1.92930 -0.00039 -0.00094 -0.01557 -0.01659 1.91270 A13 2.14550 0.00013 -0.00247 0.00419 0.00175 2.14724 A14 2.20827 0.00027 0.00353 0.01141 0.01497 2.22324 A15 1.96150 -0.00251 -0.00859 -0.01038 -0.01896 1.94254 A16 1.91250 0.00040 -0.00157 0.00001 -0.00148 1.91102 A17 1.84770 0.00118 0.00628 0.00201 0.00824 1.85594 A18 1.92066 0.00096 0.00413 0.01240 0.01654 1.93720 A19 1.91866 0.00024 -0.00061 -0.00190 -0.00253 1.91613 A20 1.90079 -0.00022 0.00056 -0.00252 -0.00197 1.89882 A21 1.90516 0.00252 0.01291 -0.00126 0.01168 1.91685 A22 1.94197 -0.00317 -0.01655 0.00035 -0.01630 1.92567 A23 1.86480 0.00035 0.00122 -0.01052 -0.00938 1.85541 A24 1.91266 0.00079 0.00675 0.00858 0.01532 1.92798 A25 1.91424 -0.00216 -0.00787 0.00654 -0.00132 1.91292 A26 1.92436 0.00164 0.00346 -0.00400 -0.00065 1.92371 A27 1.95076 -0.00173 -0.01238 -0.00558 -0.01795 1.93281 A28 1.93475 -0.00230 -0.00646 0.00288 -0.00357 1.93118 A29 1.87233 0.00180 0.01290 0.00436 0.01723 1.88957 A30 1.89837 0.00288 0.01214 0.00216 0.01430 1.91267 A31 1.91341 -0.00053 -0.00526 -0.00121 -0.00643 1.90698 A32 1.89331 -0.00012 -0.00084 -0.00262 -0.00346 1.88985 A33 1.92022 -0.00085 -0.00624 0.00780 0.00156 1.92178 A34 1.91768 0.00214 0.01377 -0.00241 0.01134 1.92902 A35 1.93545 -0.00045 -0.00545 0.00097 -0.00446 1.93098 A36 1.90278 -0.00049 -0.00129 -0.00272 -0.00404 1.89874 A37 1.89095 0.00043 0.00263 -0.00378 -0.00112 1.88983 A38 1.89615 -0.00081 -0.00353 -0.00004 -0.00357 1.89258 A39 1.97654 0.00226 0.00722 0.00574 0.01297 1.98951 A40 2.14477 -0.00124 -0.00697 -0.00300 -0.00998 2.13479 A41 2.16168 -0.00102 -0.00020 -0.00283 -0.00304 2.15864 A42 1.91835 0.00404 0.01027 0.00272 0.01301 1.93135 A43 2.11748 -0.00195 -0.00234 0.00012 -0.00221 2.11528 A44 2.24729 -0.00209 -0.00811 -0.00272 -0.01081 2.23648 A45 1.99268 -0.00029 -0.00281 -0.00670 -0.00950 1.98318 A46 2.09061 -0.00185 -0.00759 0.01001 0.00243 2.09304 A47 2.19967 0.00215 0.01056 -0.00335 0.00722 2.20689 A48 2.11457 0.00027 0.00081 -0.00302 -0.00222 2.11234 A49 2.09155 0.00028 0.00038 0.00734 0.00771 2.09925 A50 2.07707 -0.00055 -0.00118 -0.00431 -0.00549 2.07158 A51 2.10591 0.00103 0.00213 -0.00061 0.00152 2.10743 A52 2.09638 -0.00008 -0.00016 -0.00705 -0.00722 2.08916 A53 2.08058 -0.00094 -0.00185 0.00770 0.00585 2.08643 A54 2.08860 0.00134 0.00282 0.00621 0.00902 2.09762 A55 2.10627 -0.00110 -0.00414 -0.00548 -0.00962 2.09666 A56 2.08826 -0.00024 0.00133 -0.00077 0.00056 2.08882 A57 2.10977 -0.00336 -0.01575 -0.00348 -0.01923 2.09054 A58 2.08479 0.00211 0.01271 0.00133 0.01404 2.09883 A59 2.08863 0.00125 0.00303 0.00214 0.00516 2.09378 A60 2.09455 -0.00085 -0.00165 0.00042 -0.00123 2.09332 A61 2.08395 0.00114 0.00579 0.00310 0.00888 2.09283 A62 2.10468 -0.00030 -0.00413 -0.00352 -0.00765 2.09703 A63 2.11156 -0.00221 -0.00516 -0.00382 -0.00900 2.10257 A64 2.08081 0.00089 0.00019 -0.00195 -0.00179 2.07902 A65 2.09075 0.00133 0.00503 0.00584 0.01085 2.10160 A66 2.11050 -0.00124 -0.00541 -0.00145 -0.00685 2.10364 A67 2.12351 0.00235 0.00883 -0.00668 0.00215 2.12567 A68 2.04896 -0.00111 -0.00366 0.00817 0.00452 2.05348 A69 2.09110 -0.00011 0.00007 -0.00028 -0.00019 2.09091 A70 2.08984 0.00019 0.00017 -0.00545 -0.00528 2.08456 A71 2.10224 -0.00008 -0.00029 0.00575 0.00545 2.10769 A72 2.07420 -0.00096 -0.00247 0.00471 0.00223 2.07644 A73 2.07362 -0.00001 0.00048 0.00599 0.00647 2.08009 A74 2.13536 0.00097 0.00198 -0.01070 -0.00871 2.12665 A75 2.06325 0.00055 0.00116 0.00262 0.00378 2.06703 A76 2.09610 -0.00064 -0.00353 -0.00073 -0.00426 2.09184 A77 2.12383 0.00009 0.00237 -0.00189 0.00048 2.12432 A78 2.07661 0.00059 0.00144 0.00580 0.00723 2.08384 A79 2.12764 -0.00041 -0.00046 -0.00163 -0.00209 2.12555 A80 2.07893 -0.00018 -0.00097 -0.00416 -0.00513 2.07379 A81 2.08814 -0.00176 -0.00834 -0.00941 -0.01779 2.07035 A82 2.04401 0.00266 0.00926 0.01499 0.02421 2.06821 A83 2.15104 -0.00090 -0.00095 -0.00559 -0.00659 2.14445 A84 3.13427 0.00096 0.00523 -0.00688 -0.00165 3.13262 A85 3.17767 -0.00207 -0.03314 -0.01063 -0.04377 3.13390 D1 -0.01378 0.00059 0.01290 -0.00271 0.01026 -0.00352 D2 3.10759 0.00054 0.01574 -0.00817 0.00761 3.11520 D3 0.02150 -0.00059 -0.01364 0.00947 -0.00409 0.01741 D4 -3.10833 -0.00017 -0.00324 -0.00015 -0.00339 -3.11172 D5 1.15357 0.00066 0.00470 0.00460 0.00933 1.16290 D6 -0.95945 0.00003 -0.00157 -0.00550 -0.00701 -0.96647 D7 -3.06085 -0.00036 0.00297 0.00579 0.00867 -3.05218 D8 0.02901 -0.00116 -0.02004 0.00426 -0.01590 0.01310 D9 3.09220 -0.00117 -0.01886 0.00233 -0.01668 3.07553 D10 -0.03147 0.00114 0.02035 -0.00249 0.01779 -0.01368 D11 3.12570 0.00032 0.00585 -0.00378 0.00207 3.12777 D12 -3.08275 0.00070 0.01674 0.00048 0.01714 -3.06561 D13 0.07442 -0.00012 0.00224 -0.00080 0.00142 0.07584 D14 -1.58173 -0.00028 -0.00877 0.00953 0.00078 -1.58095 D15 2.56029 -0.00007 -0.00707 0.00076 -0.00633 2.55396 D16 0.51305 -0.00066 -0.01038 0.00261 -0.00778 0.50527 D17 1.46188 0.00014 -0.00562 0.00740 0.00181 1.46369 D18 -0.67929 0.00035 -0.00392 -0.00137 -0.00530 -0.68459 D19 -2.72653 -0.00024 -0.00723 0.00048 -0.00675 -2.73328 D20 -0.01833 0.00083 0.01404 -0.00408 0.00983 -0.00850 D21 3.12802 0.00027 0.00271 0.00936 0.01200 3.14002 D22 0.00030 -0.00014 -0.00238 0.00286 0.00048 0.00078 D23 3.13706 0.00043 0.00914 -0.01084 -0.00177 3.13528 D24 0.01870 -0.00063 -0.01089 0.00005 -0.01089 0.00781 D25 -3.13916 0.00022 0.00425 0.00130 0.00553 -3.13363 D26 0.00192 -0.00036 -0.00828 -0.00498 -0.01330 -0.01137 D27 -3.11921 -0.00031 -0.01108 0.00054 -0.01052 -3.12973 D28 0.01555 -0.00015 -0.00278 0.01271 0.00986 0.02542 D29 3.13572 0.00013 0.00758 0.01118 0.01874 -3.12872 D30 0.88257 0.00106 0.00573 -0.00633 -0.00058 0.88198 D31 3.01335 -0.00075 -0.00217 -0.00127 -0.00338 3.00997 D32 -1.15504 0.00041 0.00137 0.00336 0.00477 -1.15027 D33 3.01913 0.00053 0.00072 -0.00459 -0.00392 3.01520 D34 -1.13327 -0.00129 -0.00718 0.00047 -0.00672 -1.13999 D35 0.98152 -0.00012 -0.00364 0.00509 0.00143 0.98295 D36 -1.17057 0.00101 0.00364 -0.00110 0.00250 -1.16807 D37 0.96022 -0.00081 -0.00426 0.00396 -0.00030 0.95992 D38 3.07501 0.00036 -0.00072 0.00858 0.00786 3.08287 D39 -1.01712 0.00013 -0.00031 0.00969 0.00932 -1.00780 D40 1.10389 0.00101 0.00220 0.01062 0.01278 1.11666 D41 -3.11505 0.00066 0.00528 0.01168 0.01695 -3.09809 D42 -3.12575 -0.00150 -0.01018 0.00534 -0.00483 -3.13058 D43 -1.00474 -0.00062 -0.00766 0.00626 -0.00138 -1.00612 D44 1.05951 -0.00098 -0.00458 0.00733 0.00280 1.06231 D45 1.04877 -0.00037 -0.00696 -0.00575 -0.01272 1.03605 D46 -3.11341 0.00051 -0.00444 -0.00482 -0.00926 -3.12267 D47 -1.04916 0.00015 -0.00136 -0.00376 -0.00508 -1.05424 D48 -0.02269 -0.00128 -0.00877 0.00598 -0.00277 -0.02546 D49 -3.14134 -0.00102 0.00179 0.00367 0.00542 -3.13592 D50 2.04015 0.00077 0.00303 0.00200 0.00509 2.04524 D51 -1.07850 0.00103 0.01360 -0.00031 0.01327 -1.06523 D52 -2.13531 0.00141 0.00853 0.01431 0.02287 -2.11245 D53 1.02922 0.00166 0.01909 0.01200 0.03105 1.06028 D54 0.99821 -0.00110 -0.00732 0.00247 -0.00489 0.99332 D55 3.09327 -0.00090 -0.00418 0.00249 -0.00170 3.09157 D56 -1.09343 -0.00080 -0.00313 0.00149 -0.00165 -1.09509 D57 -1.14367 0.00094 0.00069 0.00102 0.00169 -1.14198 D58 0.95139 0.00115 0.00382 0.00104 0.00488 0.95627 D59 3.04787 0.00125 0.00487 0.00004 0.00493 3.05280 D60 3.07192 -0.00030 -0.00239 0.00362 0.00123 3.07315 D61 -1.11621 -0.00009 0.00074 0.00364 0.00441 -1.11179 D62 0.98027 0.00001 0.00179 0.00264 0.00446 0.98473 D63 2.38790 0.00095 0.00432 0.01558 0.01990 2.40780 D64 -0.77607 0.00093 0.00753 0.00964 0.01716 -0.75891 D65 -1.74378 -0.00077 -0.00727 0.01194 0.00467 -1.73912 D66 1.37543 -0.00079 -0.00406 0.00600 0.00193 1.37736 D67 0.33643 0.00017 -0.00711 0.01021 0.00311 0.33954 D68 -2.82755 0.00015 -0.00390 0.00427 0.00038 -2.82717 D69 -0.02537 0.00051 0.01221 -0.01432 -0.00216 -0.02752 D70 3.13922 0.00027 0.00124 -0.01287 -0.01163 3.12759 D71 3.10334 0.00005 0.00094 -0.00375 -0.00283 3.10051 D72 -0.01526 -0.00019 -0.01003 -0.00230 -0.01231 -0.02757 D73 2.85727 -0.00020 -0.00359 0.00890 0.00528 2.86255 D74 -0.28784 -0.00013 -0.00104 0.01423 0.01317 -0.27467 D75 -0.30850 0.00008 0.00799 0.00716 0.01517 -0.29333 D76 2.82958 0.00015 0.01054 0.01249 0.02305 2.85264 D77 3.12819 -0.00003 -0.00008 0.00614 0.00605 3.13423 D78 -0.04023 0.00011 0.00591 0.00794 0.01381 -0.02642 D79 -0.00992 -0.00011 -0.00261 0.00083 -0.00174 -0.01166 D80 3.10485 0.00004 0.00337 0.00264 0.00602 3.11087 D81 -3.12693 -0.00011 -0.00436 -0.00983 -0.01419 -3.14112 D82 0.00224 0.00009 0.00290 -0.00327 -0.00041 0.00184 D83 0.01122 -0.00004 -0.00186 -0.00462 -0.00647 0.00475 D84 3.14040 0.00016 0.00540 0.00194 0.00730 -3.13548 D85 0.00289 0.00010 0.00377 0.00281 0.00661 0.00950 D86 3.13335 0.00015 0.00510 -0.00127 0.00387 3.13722 D87 -3.11212 -0.00005 -0.00218 0.00125 -0.00094 -3.11306 D88 0.01834 -0.00001 -0.00084 -0.00283 -0.00368 0.01466 D89 -3.13946 0.00001 -0.00260 -0.00902 -0.01160 3.13212 D90 0.00301 0.00003 -0.00051 -0.00272 -0.00325 -0.00024 D91 0.01315 -0.00003 -0.00389 -0.00495 -0.00881 0.00434 D92 -3.12756 -0.00000 -0.00180 0.00135 -0.00046 -3.12802 D93 3.14069 -0.00012 -0.00174 0.00526 0.00356 -3.13893 D94 0.00285 -0.00013 -0.00391 0.00460 0.00071 0.00356 D95 -0.00178 -0.00015 -0.00385 -0.00096 -0.00484 -0.00662 D96 -3.13962 -0.00015 -0.00602 -0.00162 -0.00769 3.13588 D97 -0.00544 0.00015 0.00506 0.00468 0.00973 0.00429 D98 -3.13455 -0.00004 -0.00223 -0.00187 -0.00413 -3.13868 D99 3.13236 0.00016 0.00726 0.00536 0.01262 -3.13820 D100 0.00325 -0.00003 -0.00003 -0.00118 -0.00124 0.00201 D101 -3.12965 0.00027 0.01862 -0.00285 0.01577 -3.11388 D102 0.00731 0.00020 0.01194 0.00084 0.01281 0.02012 D103 -0.01006 0.00007 0.00873 -0.00082 0.00789 -0.00216 D104 3.12690 -0.00000 0.00205 0.00287 0.00494 3.13184 D105 -0.01143 0.00008 -0.01282 0.01123 -0.00172 -0.01315 D106 3.12969 -0.00037 -0.02121 -0.00040 -0.02154 3.10814 D107 -3.13085 0.00033 -0.00257 0.00911 0.00638 -3.12447 D108 0.01027 -0.00012 -0.01096 -0.00253 -0.01344 -0.00318 D109 -3.13526 -0.00012 -0.00553 -0.00068 -0.00617 -3.14143 D110 0.00604 -0.00005 -0.00358 0.00280 -0.00073 0.00532 D111 0.01100 -0.00005 0.00120 -0.00436 -0.00315 0.00786 D112 -3.13088 0.00002 0.00314 -0.00088 0.00230 -3.12858 D113 3.13990 0.00013 0.00187 0.00186 0.00379 -3.13950 D114 0.00094 -0.00004 -0.00271 0.00065 -0.00206 -0.00112 D115 -0.00141 0.00006 -0.00008 -0.00162 -0.00167 -0.00307 D116 -3.14036 -0.00011 -0.00466 -0.00283 -0.00751 3.13531 D117 0.00120 -0.00010 -0.00175 -0.00160 -0.00340 -0.00220 D118 -3.13683 -0.00025 -0.00513 -0.00347 -0.00868 3.13768 D119 3.14011 0.00007 0.00291 -0.00037 0.00255 -3.14052 D120 0.00208 -0.00008 -0.00046 -0.00224 -0.00273 -0.00064 D121 3.13527 -0.00031 -0.00077 -0.00761 -0.00853 3.12674 D122 -0.00586 0.00012 0.00751 0.00376 0.01128 0.00542 D123 -0.00978 -0.00017 0.00252 -0.00579 -0.00341 -0.01319 D124 3.13228 0.00027 0.01079 0.00558 0.01640 -3.13451 Item Value Threshold Converged? Maximum Force 0.010314 0.000002 NO RMS Force 0.001871 0.000001 NO Maximum Displacement 0.348804 0.000006 NO RMS Displacement 0.066510 0.000004 NO Predicted change in Energy=-5.319830D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.023406 7.846202 6.604404 2 9 0 -2.022616 10.822736 2.909664 3 9 0 2.311819 9.508016 -0.092922 4 8 0 1.058347 8.399965 4.392192 5 7 0 1.150292 11.101699 5.108004 6 7 0 2.146842 10.750684 5.981531 7 7 0 2.828427 12.353565 4.559346 8 7 0 -0.508404 7.376904 6.445732 9 7 0 3.777416 4.482839 12.095756 10 6 0 3.126289 11.539520 5.607614 11 6 0 1.584584 12.046290 4.270069 12 6 0 -0.102215 10.392861 5.131664 13 6 0 -0.082169 9.175142 4.158616 14 6 0 -1.368344 8.313643 4.337379 15 6 0 -1.347917 7.106408 3.395006 16 6 0 -1.496177 7.843332 5.752760 17 6 0 -2.232609 7.160869 7.976586 18 6 0 -0.892121 6.993834 7.729889 19 6 0 2.998987 4.894363 11.353030 20 6 0 0.119612 6.448499 8.675370 21 6 0 -0.145207 6.367044 10.047759 22 6 0 0.795680 5.851365 10.919845 23 6 0 2.028006 5.415353 10.441956 24 6 0 2.315455 5.497936 9.081262 25 6 0 1.367672 6.008556 8.201641 26 6 0 0.023816 9.668658 2.727631 27 6 0 1.138498 9.343152 1.943012 28 6 0 1.235723 9.830756 0.644830 29 6 0 0.255130 10.646286 0.092336 30 6 0 -0.853324 10.973347 0.872375 31 6 0 -0.946237 10.479227 2.161556 32 1 0 4.090108 11.523663 6.102927 33 1 0 0.971131 12.465462 3.487200 34 1 0 0.952802 8.014904 5.280518 35 1 0 -2.235844 8.939583 4.103777 36 1 0 -2.782399 6.909919 8.871567 37 1 0 -1.091257 6.728180 10.434555 38 1 0 0.581999 5.796803 11.979471 39 1 0 3.277970 5.162868 8.710582 40 1 0 1.583451 6.074185 7.134844 41 1 0 1.920328 8.717467 2.360828 42 1 0 0.366670 11.013109 -0.921269 43 1 0 -1.646184 11.606402 0.498376 44 1 0 -0.910923 11.076554 4.883641 45 1 0 -0.238415 10.044305 6.156967 46 1 0 -0.450840 6.509413 3.569256 47 1 0 -2.224171 6.479249 3.558383 48 1 0 -1.345632 7.431894 2.352445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848962 0.000000 3 F 8.722410 5.434275 0.000000 4 O 4.675600 4.190469 4.786985 0.000000 5 N 5.500657 3.870124 5.562248 2.796463 0.000000 6 N 5.962839 5.179375 6.202453 3.039193 1.370902 7 N 7.664368 5.347663 5.477922 4.334983 2.164332 8 N 2.563329 5.164336 7.432987 2.778198 4.291256 9 N 9.365807 12.578511 13.265152 9.059918 9.976962 10 C 7.242440 5.856956 6.106266 3.951005 2.084673 11 C 6.657584 4.044709 5.099745 3.686126 1.335289 12 C 4.145816 2.968167 5.822956 2.421850 1.439369 13 C 4.049547 2.835451 4.890559 1.398654 2.476271 14 C 2.845546 2.960065 5.881981 2.428844 3.835446 15 C 3.695239 3.808131 5.597056 2.908225 5.013756 16 C 1.748637 4.151768 7.172448 2.947300 4.246936 17 C 1.725667 6.255163 9.553947 5.021317 5.933205 18 C 2.556487 6.258840 8.819452 4.113606 5.283965 19 C 8.217787 11.473994 12.359928 8.031725 8.997169 20 C 4.015101 7.547612 9.541979 4.799485 5.953207 21 C 4.725318 8.621499 10.896610 6.129172 6.963940 22 C 6.098182 9.839731 11.702599 7.012461 7.840233 23 C 6.793570 10.118435 11.305490 6.815262 7.845760 24 C 6.336610 9.233687 10.012313 5.655924 6.967535 25 C 5.020923 7.916779 9.051929 4.508483 5.963048 26 C 5.257022 2.356462 3.635420 2.334652 2.998121 27 C 6.425797 3.621633 2.355609 2.625739 3.620745 28 C 7.589147 4.090265 1.344032 4.015140 4.641392 29 C 7.810013 3.627203 2.357955 4.917304 5.115236 30 C 6.880730 2.353821 3.618996 4.760871 4.687377 31 C 5.566537 1.355085 4.079321 3.649304 3.669395 32 H 8.023545 6.932072 6.753791 4.677145 3.132163 33 H 6.856446 3.463325 4.833344 4.165919 2.125783 34 H 4.194206 4.728422 5.740224 0.973927 3.097913 35 H 2.840575 2.240008 6.214229 3.350531 4.141151 36 H 2.464699 7.171590 10.633120 6.085751 6.870334 37 H 4.433197 8.617239 11.407726 6.627655 7.247369 38 H 6.788987 10.691371 12.747865 8.035556 8.699537 39 H 7.165445 9.684057 9.864859 5.835582 7.264660 40 H 4.964326 7.307844 8.035068 3.634161 5.437977 41 H 6.573244 4.503352 2.607513 2.229408 3.718130 42 H 8.840682 4.518958 2.595201 5.961527 6.080629 43 H 7.302014 2.563229 4.518700 5.723419 5.415134 44 H 4.225965 2.279664 6.132908 3.359118 2.073542 45 H 3.576036 3.786066 6.771441 2.738590 2.036397 46 H 4.197287 4.637919 5.480461 2.555201 5.101025 47 H 3.433013 4.396286 6.563586 3.893496 5.929196 48 H 4.589741 3.502372 4.864880 3.298006 5.224003 6 7 8 9 10 6 N 0.000000 7 N 2.248644 0.000000 8 N 4.318356 6.281723 0.000000 9 N 8.906649 10.938300 7.659415 0.000000 10 C 1.312019 1.360241 5.589348 9.608159 0.000000 11 C 2.218971 1.313486 5.560330 11.102058 2.103021 12 C 2.430754 3.572194 3.314779 9.923632 3.458987 13 C 3.282353 4.328340 2.940447 9.995614 4.240765 14 C 4.582460 5.829505 2.462140 10.067092 5.676400 15 C 5.673111 6.806629 3.175669 10.433370 6.675825 16 C 4.666542 6.361497 1.293624 8.907149 5.920310 17 C 6.003882 8.015966 2.315830 7.762719 7.314534 18 C 5.138674 7.254071 1.393931 6.868076 6.427670 19 C 7.992225 10.090735 6.522759 1.151931 8.785450 20 C 5.465823 7.690848 2.495521 5.379814 6.661061 21 C 6.403436 8.648909 3.758501 4.809521 7.561223 22 C 7.086319 9.320227 4.903631 3.485166 8.124448 23 C 6.955233 9.131515 5.123560 2.581680 7.879246 24 C 6.101486 8.228641 4.295430 3.500703 7.016012 25 C 5.293748 7.460514 2.911229 4.826884 6.357144 26 C 4.033098 4.292988 4.399963 11.346542 4.628149 27 C 4.394033 4.331702 5.181978 11.561347 4.712181 28 C 5.491519 4.921860 6.535582 12.891243 5.578830 29 C 6.186444 5.430546 7.185923 13.945490 6.281696 30 C 5.929085 5.390181 6.641963 13.767162 6.211309 31 C 4.922706 4.848776 5.307566 12.528284 5.439210 32 H 2.094879 2.159449 6.201567 9.251215 1.083759 33 H 3.247221 2.147455 6.069214 12.070822 3.161997 34 H 3.066209 4.781427 1.974813 8.179328 4.153788 35 H 5.100390 6.124513 3.303144 10.949593 6.146029 36 H 6.884853 8.928041 3.357650 7.701772 8.185304 37 H 6.818743 9.029229 4.083047 5.612942 8.014740 38 H 7.935046 10.153612 5.857301 3.456980 8.947222 39 H 6.320669 8.315105 4.936408 3.488737 7.093174 40 H 4.849451 6.900273 2.558868 5.653009 5.880703 41 H 4.158697 4.345035 4.937842 10.777276 4.467655 42 H 7.133479 6.155827 8.261988 14.957291 7.107666 43 H 6.721925 6.088667 7.386084 14.651274 6.991801 44 H 3.265192 3.964677 4.036033 10.838460 4.127657 45 H 2.493832 4.158196 2.696536 9.073369 3.722727 46 H 5.527693 6.774067 3.004990 9.730692 6.500210 47 H 6.574386 7.812699 3.476554 10.625039 7.644155 48 H 6.031750 6.820266 4.178393 11.396256 6.889615 11 12 13 14 15 11 C 0.000000 12 C 2.514252 0.000000 13 C 3.321743 1.558866 0.000000 14 C 4.759934 2.560688 1.558327 0.000000 15 C 5.811000 3.920271 2.542612 1.531633 0.000000 16 C 5.417963 2.971362 2.512853 1.496943 2.474680 17 C 7.223335 4.803950 4.822715 3.914036 4.666532 18 C 6.605433 4.350645 4.262408 3.671214 4.360233 19 C 10.164593 8.863201 8.920661 8.943402 9.333749 20 C 7.272419 5.307075 5.279807 4.950853 5.519848 21 C 8.284185 6.354293 6.524675 6.155791 6.800904 22 C 9.122444 7.411777 7.585007 7.353549 7.924225 23 C 9.069627 7.583708 7.620315 7.563144 7.994750 24 C 8.158597 6.738304 6.595672 6.633477 6.952768 25 C 7.208227 5.550446 5.336230 5.266093 5.628805 26 C 3.235466 2.513907 1.517403 2.522988 2.981974 27 C 3.594598 3.578932 2.535184 3.616233 3.646035 28 C 4.262939 4.715689 3.809641 4.766310 4.654110 29 C 4.602272 5.058335 4.337358 5.108550 5.099817 30 C 4.317282 4.363791 3.824605 4.398354 4.643437 31 C 3.647817 3.088911 2.536829 3.098730 3.613675 32 H 3.148041 4.449453 5.167572 6.573895 7.511132 33 H 1.079311 2.855172 3.519439 4.840821 5.840029 34 H 4.203835 2.605743 1.917284 2.523188 3.110278 35 H 4.926962 2.778658 2.167212 1.094954 2.156687 36 H 8.162515 5.770715 5.885099 4.952662 5.664721 37 H 8.569908 6.521407 6.811262 6.306032 7.054373 38 H 9.974776 8.275528 8.545178 8.278883 8.895655 39 H 8.364640 7.182418 6.936084 7.116216 7.309687 40 H 6.623668 5.050263 4.609572 4.642637 4.862591 41 H 3.852140 3.817742 2.729744 3.858133 3.787672 42 H 5.431461 6.102669 5.420776 6.160419 6.068966 43 H 4.985682 5.032284 4.664175 5.065313 5.359979 44 H 2.746709 1.087640 2.197240 2.853299 4.262517 45 H 3.300250 1.091461 2.184780 2.753694 4.182184 46 H 5.940630 4.200455 2.754881 2.164965 1.091565 47 H 6.782702 4.721681 3.495181 2.168934 1.089881 48 H 5.792763 4.247055 2.810250 2.172086 1.092190 16 17 18 19 20 16 C 0.000000 17 C 2.439978 0.000000 18 C 2.235078 1.373196 0.000000 19 C 7.763115 6.626237 5.716262 0.000000 20 C 3.619113 2.555134 1.488263 4.228003 0.000000 21 C 4.738308 3.045843 2.514610 3.709243 1.400077 22 C 5.993272 4.421323 3.785462 2.440915 2.418947 23 C 6.348504 5.222807 4.286496 1.429787 2.798247 24 C 5.577486 4.966945 3.788465 2.447947 2.426942 25 C 4.191068 3.786884 2.509977 3.719391 1.405568 26 C 3.846246 6.239551 5.745974 10.297721 6.764185 27 C 4.868794 7.247809 6.567393 10.573627 7.398769 28 C 6.124058 8.538869 7.922999 11.922359 8.784927 29 C 6.554696 8.972089 8.543349 12.938957 9.555535 30 C 5.833388 8.179684 7.928653 12.713713 9.072353 31 C 4.488554 6.817685 6.569416 11.455946 7.733858 32 H 6.698809 7.907042 6.927407 8.526532 6.938270 33 H 5.708280 7.652271 7.170135 11.104280 7.990371 34 H 2.499990 4.259695 3.231988 7.127416 3.830515 35 H 2.113768 4.261746 4.328997 9.814220 5.714291 36 H 3.500369 1.079925 2.209892 6.606402 2.945008 37 H 4.829776 2.744360 2.724967 4.575651 2.153871 38 H 6.875975 5.079939 4.654553 2.654930 3.399353 39 H 6.223028 5.907388 4.658739 2.670666 3.410177 40 H 3.811056 4.056072 2.707081 4.603132 2.157812 41 H 4.893038 7.155880 6.301397 9.830531 6.947246 42 H 7.619734 10.038318 9.621937 13.965192 10.629778 43 H 6.464654 8.719535 8.610411 13.581333 9.827778 44 H 3.398767 5.161953 4.976956 9.765239 6.071088 45 H 2.567028 3.949940 3.493822 8.000110 4.404584 46 H 2.764012 4.798297 4.211919 8.665843 5.138241 47 H 2.684397 4.470481 4.409152 9.515765 5.628305 48 H 3.428424 5.700101 5.414284 10.311417 6.564555 21 22 23 24 25 21 C 0.000000 22 C 1.382652 0.000000 23 C 2.404987 1.391802 0.000000 24 C 2.782863 2.411435 1.393174 0.000000 25 C 2.413601 2.782178 2.409760 1.390238 0.000000 26 C 8.032030 9.070826 9.034279 7.938210 6.720646 27 C 8.728805 9.638134 9.404832 8.193017 7.095244 28 C 10.115303 11.027472 10.775304 9.545289 8.469476 29 C 10.843553 11.854047 11.731172 10.561783 9.407822 30 C 10.291119 11.397613 11.435482 10.363741 9.126890 31 C 8.929943 10.057783 10.151549 9.128758 7.862804 32 H 7.751794 8.138239 7.771157 6.951925 6.498667 33 H 9.026508 9.950943 9.959400 9.035882 8.004676 34 H 5.162137 6.042152 5.878280 4.757900 3.567984 35 H 6.805853 8.073785 8.412676 7.571962 6.194249 36 H 2.938183 4.256598 5.276348 5.293939 4.299343 37 H 1.083993 2.136549 3.384283 3.866600 3.398543 38 H 2.141382 1.082333 2.144852 3.390252 3.864469 39 H 3.867327 3.393616 2.150305 1.084485 2.150220 40 H 3.399867 3.872527 3.401276 2.157878 1.090378 41 H 8.299387 9.095941 8.730417 7.462288 6.462099 42 H 11.923402 12.924382 12.775672 11.587301 10.453470 43 H 10.995204 12.152784 12.276137 11.254949 9.987968 44 H 7.030926 8.163998 8.460577 7.690938 6.471918 45 H 5.354363 6.429239 6.702611 5.978565 4.800779 46 H 6.487271 7.484517 7.387534 6.249615 5.001683 47 H 6.815180 7.981533 8.160666 7.216189 5.889205 48 H 7.860839 8.971267 8.993779 7.900680 6.603106 26 27 28 29 30 26 C 0.000000 27 C 1.401462 0.000000 28 C 2.415171 1.390140 0.000000 29 C 2.820291 2.429712 1.389929 0.000000 30 C 2.431782 2.787679 2.391947 1.394310 0.000000 31 C 1.385087 2.384229 2.735311 2.398513 1.383755 32 H 5.600750 5.547208 6.387823 7.183596 7.217967 33 H 3.049010 3.487312 3.884682 3.917545 3.520278 34 H 3.180433 3.596897 4.986679 5.859023 5.607691 35 H 2.744339 4.027152 4.980992 5.020902 4.060729 36 H 7.296126 8.324598 9.610193 10.013088 9.177138 37 H 8.323851 9.160578 10.529936 11.141177 10.464863 38 H 10.044869 10.659118 12.048827 12.842442 12.337923 39 H 8.166233 8.237240 9.540247 10.652681 10.595600 40 H 5.897137 6.151361 7.506865 8.500910 8.316140 41 H 2.153152 1.085039 2.157023 3.411640 3.872678 42 H 3.903789 3.404201 2.146131 1.083695 2.169591 43 H 3.393130 3.868298 3.388179 2.168338 1.081324 44 H 2.739396 3.981470 4.911987 4.949890 4.013007 45 H 3.459801 4.488309 5.709846 6.114386 5.400754 46 H 3.303704 3.633282 4.735829 5.449870 5.230857 47 H 3.989477 4.703074 5.629587 5.960253 5.412095 48 H 2.649390 3.160925 3.915850 4.242977 3.869737 31 32 33 34 35 31 C 0.000000 32 H 6.479971 0.000000 33 H 3.062477 4.178161 0.000000 34 H 4.405356 4.778121 4.798311 0.000000 35 H 2.793888 7.119813 4.805901 3.522387 0.000000 36 H 7.818932 8.728308 8.599097 5.297958 5.210574 37 H 9.084817 8.282887 9.243138 5.691919 6.802877 38 H 10.984173 8.923986 10.804680 7.066360 8.935539 39 H 9.433840 6.922366 9.270011 5.030492 8.117165 40 H 7.108959 6.086460 7.384352 2.757287 5.655517 41 H 3.370564 5.156160 4.027053 3.155042 4.512313 42 H 3.393018 7.966429 4.680738 6.913389 6.026913 43 H 2.127585 8.020155 4.064652 6.520925 4.523112 44 H 2.787076 5.166902 2.724195 3.606200 2.632537 45 H 4.080867 4.574662 3.801665 2.511101 3.070133 46 H 4.241044 7.223739 6.123990 2.676776 3.062299 47 H 4.425388 8.472953 6.785998 3.926467 2.520086 48 H 3.079317 7.768910 5.656136 3.767799 2.476442 36 37 38 39 40 36 H 0.000000 37 H 2.309962 0.000000 38 H 4.713520 2.460491 0.000000 39 H 6.309213 4.951002 4.284362 0.000000 40 H 4.772348 4.297658 4.954822 2.486935 0.000000 41 H 8.232412 8.843754 10.140991 7.402550 5.467326 42 H 11.074857 12.224603 13.917087 11.639310 9.527564 43 H 9.667382 11.082989 13.058782 11.541523 9.223810 44 H 6.063566 7.053618 8.969693 8.195363 6.026069 45 H 4.864698 5.479215 7.253683 6.535621 4.476303 46 H 5.806125 6.898575 8.503311 6.492337 4.128097 47 H 5.359760 6.973321 8.902531 7.651900 5.239574 48 H 6.695948 8.116676 9.953337 8.182425 5.770116 41 42 43 44 45 41 H 0.000000 42 H 4.296043 0.000000 43 H 4.953250 2.533569 0.000000 44 H 4.466078 5.944178 4.477934 0.000000 45 H 4.564136 7.169807 6.036688 1.771768 0.000000 46 H 3.458068 6.412208 6.069468 4.774731 4.385981 47 H 4.860106 6.880089 5.998784 4.961465 4.837922 48 H 3.509881 5.145317 4.577600 4.458640 4.746052 46 47 48 46 H 0.000000 47 H 1.773621 0.000000 48 H 1.769817 1.770211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343309 0.0735846 0.0653458 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3130.1245518891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3130.0833469934 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= 0.009579 -0.019449 0.026191 Rot= 1.000000 0.000824 0.000185 -0.000261 Ang= 0.10 deg. B after Tr= 0.036737 -0.031354 0.044686 Rot= 0.999999 0.001253 0.000439 -0.000985 Ang= 0.19 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RCAM-B3LYP) = -1794.79604511 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.004920622 -0.001685860 0.000072921 2 9 -0.003222675 0.001853313 -0.001142190 3 9 -0.003218287 0.000978700 0.001879164 4 8 0.000824825 -0.002135662 0.004316608 5 7 0.001016987 -0.012771380 0.015536601 6 7 -0.013041818 0.001391464 -0.006732387 7 7 0.009664401 0.007915093 -0.003585461 8 7 0.001134953 -0.004116255 0.013004580 9 7 0.007967499 -0.004567082 0.007377017 10 6 -0.001447996 0.002551224 -0.005476795 11 6 0.007856345 0.000755528 0.003229814 12 6 0.000436791 -0.004848565 -0.000015980 13 6 -0.000477887 0.003002001 0.000516625 14 6 -0.002211017 0.002362126 -0.002924092 15 6 0.000438454 -0.001051556 -0.001594282 16 6 -0.005638885 -0.000383062 0.003210995 17 6 0.009665131 0.000154358 -0.002756358 18 6 -0.002416788 -0.000786226 -0.000968756 19 6 -0.005050124 0.003138135 -0.004791016 20 6 0.000144265 0.001160281 -0.006610218 21 6 -0.000563425 0.000560178 -0.004271716 22 6 -0.004595868 0.001759570 0.002030402 23 6 0.001132373 -0.000257458 -0.001434642 24 6 -0.002766318 0.001914513 -0.007484225 25 6 -0.003015495 0.001666802 0.000079055 26 6 0.008984930 -0.002368833 -0.004223688 27 6 -0.003304624 0.001779687 -0.000688707 28 6 -0.003515136 0.000686361 0.004211944 29 6 0.000149854 -0.001770345 0.003697448 30 6 0.002756620 -0.001289982 -0.001268706 31 6 0.002548160 0.001676625 -0.004415151 32 1 -0.001947128 0.001096320 -0.001475668 33 1 0.000156246 0.000816224 -0.000721620 34 1 0.001757568 -0.000755013 0.000116239 35 1 0.001785037 -0.000880558 0.000075488 36 1 0.000277763 0.000270558 -0.000419030 37 1 0.000180457 -0.000086982 0.000898870 38 1 -0.000140381 -0.000184100 0.001184356 39 1 -0.000381527 0.000068632 0.000234236 40 1 -0.000659631 -0.000481307 0.005029287 41 1 -0.001859186 0.001889132 -0.001497064 42 1 -0.000215993 -0.000079950 0.000477231 43 1 -0.000887723 0.000897008 -0.001046927 44 1 -0.001522094 0.000341621 -0.001259055 45 1 0.000101082 0.000155205 -0.001395308 46 1 -0.000265984 0.000752992 0.000457267 47 1 -0.001325867 -0.000996782 0.000015569 48 1 -0.000208504 -0.000096698 0.000547325 ------------------------------------------------------------------- Cartesian Forces: Max 0.015536601 RMS 0.003748050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014904464 RMS 0.002742262 Search for a local minimum. Step number 234 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.06594212 RMS(Int)= 0.00078955 Iteration 2 RMS(Cart)= 0.00173023 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 122 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99999. Iteration 1 RMS(Cart)= 0.03748542 RMS(Int)= 0.00028864 Iteration 2 RMS(Cart)= 0.00053932 RMS(Int)= 0.00005331 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00005331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30069 -0.00390 -0.01758 0.00000 -0.01385 3.28684 R2 3.26656 -0.00318 -0.01420 0.00000 -0.01973 3.24683 R3 2.56843 0.00004 -0.00044 0.00000 -0.00814 2.56030 R4 2.54168 -0.00351 -0.00732 0.00000 -0.00915 2.53254 R5 2.65234 -0.00077 -0.00139 0.00000 -0.01065 2.64168 R6 1.83751 0.00081 0.00253 0.00000 0.00547 1.84298 R7 2.55589 -0.00026 -0.00175 0.00000 0.03294 2.58884 R8 2.54514 -0.00137 0.00056 0.00000 -0.02132 2.52383 R9 2.73025 -0.00185 -0.00359 0.00000 -0.01383 2.71642 R10 2.49174 -0.00192 -0.00238 0.00000 -0.01472 2.47702 R11 2.56209 0.00201 0.00618 0.00000 0.01464 2.57673 R12 2.50616 -0.01031 -0.02070 0.00000 -0.04473 2.46143 R13 2.44329 0.00473 0.01091 0.00000 0.01220 2.45550 R14 2.61261 -0.00344 -0.00340 0.00000 0.01816 2.63077 R15 2.17900 0.00885 0.00667 0.00000 0.00450 2.18350 R16 2.04308 -0.00036 -0.00127 0.00000 0.00366 2.04674 R17 2.04413 -0.00086 -0.00208 0.00000 -0.00661 2.03752 R18 2.94013 -0.00317 -0.00954 0.00000 -0.00384 2.93629 R19 2.04225 0.00690 0.01833 0.00000 0.03142 2.07367 R20 2.06566 -0.00254 -0.00685 0.00000 -0.00994 2.05571 R21 2.96924 -0.00654 -0.01867 0.00000 -0.04311 2.92614 R22 2.89047 -0.00398 -0.01218 0.00000 -0.03518 2.85529 R23 2.88341 0.00386 0.01457 0.00000 0.02553 2.90893 R24 2.84458 -0.00124 -0.00099 0.00000 -0.01675 2.82783 R25 2.07116 -0.00278 -0.00730 0.00000 -0.00929 2.06186 R26 2.04932 0.00455 0.01204 0.00000 0.02548 2.07480 R27 2.05697 0.00250 0.00694 0.00000 0.00955 2.06652 R28 2.06594 -0.00099 -0.00336 0.00000 -0.00536 2.06058 R29 2.58760 -0.00478 -0.01050 0.00000 -0.00311 2.58449 R30 2.04355 -0.00185 -0.00429 0.00000 -0.00707 2.03648 R31 2.78403 -0.00012 -0.00117 0.00000 0.02721 2.81124 R32 2.71115 0.00011 0.00005 0.00000 -0.00919 2.70196 R33 2.63717 0.00294 0.00478 0.00000 0.01337 2.65054 R34 2.62440 0.00699 0.01636 0.00000 0.04811 2.67251 R35 2.62338 -0.00439 -0.00897 0.00000 -0.01953 2.60385 R36 2.05421 -0.00200 -0.00518 0.00000 -0.01093 2.04327 R37 2.64695 -0.00239 -0.00609 0.00000 -0.02293 2.62403 R38 2.05406 -0.00220 -0.00585 0.00000 -0.01460 2.03946 R39 2.63138 0.00426 0.00792 0.00000 0.00926 2.64064 R40 2.61127 0.00252 0.00489 0.00000 0.02080 2.63207 R41 2.04484 0.00132 0.00340 0.00000 0.00794 2.05278 R42 2.04322 0.00142 0.00323 0.00000 0.02052 2.06374 R43 2.61628 0.00491 0.01330 0.00000 0.04541 2.66168 R44 2.63213 -0.00014 -0.00159 0.00000 -0.01628 2.61585 R45 2.61856 -0.00048 -0.00278 0.00000 0.00563 2.62419 R46 2.04494 -0.00048 -0.00177 0.00000 0.00372 2.04866 R47 2.61783 -0.00229 -0.00298 0.00000 0.00576 2.62359 R48 2.63163 -0.00183 -0.00647 0.00000 -0.00324 2.62839 R49 2.05139 -0.00185 -0.00485 0.00000 -0.00836 2.04304 R50 2.60117 0.00437 0.00993 0.00000 0.02368 2.62486 R51 2.04989 -0.00107 -0.00274 0.00000 -0.00922 2.04067 A1 1.56439 -0.00284 -0.00456 0.00000 -0.01185 1.55254 A2 1.86494 0.00138 0.00635 0.00000 -0.00080 1.86415 A3 1.90809 0.00211 0.00330 0.00000 0.01762 1.92571 A4 2.08642 0.00221 0.01606 0.00000 0.01948 2.10590 A5 2.28533 -0.00430 -0.01917 0.00000 -0.03690 2.24842 A6 1.79069 -0.00295 -0.00333 0.00000 -0.01467 1.77602 A7 1.78243 0.00196 0.00524 0.00000 0.03296 1.81539 A8 1.97248 -0.00315 -0.00988 0.00000 -0.01917 1.95331 A9 2.01374 -0.00069 -0.00379 0.00000 -0.01768 1.99605 A10 2.12156 0.00021 0.00209 0.00000 0.00386 2.12542 A11 2.14787 0.00048 0.00169 0.00000 0.01383 2.16170 A12 1.92930 -0.00039 -0.00094 0.00000 -0.01772 1.91157 A13 2.14550 0.00013 -0.00247 0.00000 -0.00074 2.14476 A14 2.20827 0.00027 0.00353 0.00000 0.01847 2.22675 A15 1.96150 -0.00251 -0.00859 0.00000 -0.02754 1.93396 A16 1.91250 0.00040 -0.00157 0.00000 -0.00300 1.90950 A17 1.84770 0.00118 0.00628 0.00000 0.01449 1.86219 A18 1.92066 0.00096 0.00413 0.00000 0.02064 1.94130 A19 1.91866 0.00024 -0.00061 0.00000 -0.00312 1.91554 A20 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2.06817 A76 2.09610 -0.00064 -0.00353 0.00000 -0.00780 2.08830 A77 2.12383 0.00009 0.00237 0.00000 0.00285 2.12669 A78 2.07661 0.00059 0.00144 0.00000 0.00866 2.08527 A79 2.12764 -0.00041 -0.00046 0.00000 -0.00256 2.12509 A80 2.07893 -0.00018 -0.00097 0.00000 -0.00611 2.07281 A81 2.08814 -0.00176 -0.00834 0.00000 -0.02618 2.06196 A82 2.04401 0.00266 0.00926 0.00000 0.03340 2.07741 A83 2.15104 -0.00090 -0.00095 0.00000 -0.00757 2.14347 A84 3.13427 0.00096 0.00523 0.00000 0.00358 3.13785 A85 3.17767 -0.00207 -0.03314 0.00000 -0.07691 3.10076 D1 -0.01378 0.00059 0.01290 0.00000 0.02319 0.00941 D2 3.10759 0.00054 0.01574 0.00000 0.02337 3.13096 D3 0.02150 -0.00059 -0.01364 0.00000 -0.01774 0.00376 D4 -3.10833 -0.00017 -0.00324 0.00000 -0.00662 -3.11495 D5 1.15357 0.00066 0.00470 0.00000 0.01398 1.16755 D6 -0.95945 0.00003 -0.00157 0.00000 -0.00843 -0.96788 D7 -3.06085 -0.00036 0.00297 0.00000 0.01153 -3.04932 D8 0.02901 -0.00116 -0.02004 0.00000 -0.03609 -0.00708 D9 3.09220 -0.00117 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-0.02161 -3.14083 D28 0.01555 -0.00015 -0.00278 0.00000 0.00709 0.02264 D29 -3.14747 0.00013 0.00758 0.00000 0.02619 -3.12127 D30 0.88257 0.00106 0.00573 0.00000 0.00509 0.88766 D31 3.01335 -0.00075 -0.00217 0.00000 -0.00542 3.00793 D32 -1.15504 0.00041 0.00137 0.00000 0.00617 -1.14887 D33 3.01913 0.00053 0.00072 0.00000 -0.00332 3.01581 D34 -1.13327 -0.00129 -0.00718 0.00000 -0.01383 -1.14710 D35 0.98152 -0.00012 -0.00364 0.00000 -0.00224 0.97928 D36 -1.17057 0.00101 0.00364 0.00000 0.00604 -1.16452 D37 0.96022 -0.00081 -0.00426 0.00000 -0.00447 0.95575 D38 3.07501 0.00036 -0.00072 0.00000 0.00712 3.08213 D39 -1.01712 0.00013 -0.00031 0.00000 0.00881 -1.00831 D40 1.10389 0.00101 0.00220 0.00000 0.01494 1.11882 D41 -3.11505 0.00066 0.00528 0.00000 0.02221 -3.09284 D42 -3.12575 -0.00150 -0.01018 0.00000 -0.01504 -3.14078 D43 -1.00474 -0.00062 -0.00766 0.00000 -0.00891 -1.01365 D44 1.05951 -0.00098 -0.00458 0.00000 -0.00164 1.05787 D45 1.04877 -0.00037 -0.00696 0.00000 -0.01978 1.02899 D46 -3.11341 0.00051 -0.00444 0.00000 -0.01365 -3.12706 D47 -1.04916 0.00015 -0.00136 0.00000 -0.00638 -1.05554 D48 -0.02269 -0.00128 -0.00877 0.00000 -0.01158 -0.03427 D49 -3.14134 -0.00102 0.00179 0.00000 0.00713 -3.13421 D50 2.04015 0.00077 0.00303 0.00000 0.00816 2.04831 D51 -1.07850 0.00103 0.01360 0.00000 0.02688 -1.05162 D52 -2.13531 0.00141 0.00853 0.00000 0.03145 -2.10386 D53 1.02922 0.00166 0.01909 0.00000 0.05017 1.07939 D54 0.99821 -0.00110 -0.00732 0.00000 -0.01229 0.98592 D55 3.09327 -0.00090 -0.00418 0.00000 -0.00596 3.08731 D56 -1.09343 -0.00080 -0.00313 0.00000 -0.00489 -1.09832 D57 -1.14367 0.00094 0.00069 0.00000 0.00241 -1.14126 D58 0.95139 0.00115 0.00382 0.00000 0.00874 0.96013 D59 3.04787 0.00125 0.00487 0.00000 0.00981 3.05768 D60 3.07192 -0.00030 -0.00239 0.00000 -0.00110 3.07082 D61 -1.11621 -0.00009 0.00074 0.00000 0.00523 -1.11098 D62 0.98027 0.00001 0.00179 0.00000 0.00630 0.98658 D63 2.38790 0.00095 0.00432 0.00000 0.02424 2.41215 D64 -0.77607 0.00093 0.00753 0.00000 0.02469 -0.75138 D65 -1.74378 -0.00077 -0.00727 0.00000 -0.00264 -1.74642 D66 1.37543 -0.00079 -0.00406 0.00000 -0.00219 1.37324 D67 0.33643 0.00017 -0.00711 0.00000 -0.00395 0.33247 D68 -2.82755 0.00015 -0.00390 0.00000 -0.00351 -2.83105 D69 -0.02537 0.00051 0.01221 0.00000 0.01000 -0.01537 D70 3.13922 0.00027 0.00124 0.00000 -0.01046 3.12876 D71 3.10334 0.00005 0.00094 0.00000 -0.00188 3.10146 D72 -0.01526 -0.00019 -0.01003 0.00000 -0.02234 -0.03760 D73 2.85727 -0.00020 -0.00359 0.00000 0.00168 2.85894 D74 -0.28784 -0.00013 -0.00104 0.00000 0.01211 -0.27573 D75 -0.30850 0.00008 0.00799 0.00000 0.02318 -0.28532 D76 2.82958 0.00015 0.01054 0.00000 0.03361 2.86320 D77 3.12819 -0.00003 -0.00008 0.00000 0.00595 3.13414 D78 -0.04023 0.00011 0.00591 0.00000 0.01970 -0.02053 D79 -0.00992 -0.00011 -0.00261 0.00000 -0.00434 -0.01426 D80 3.10485 0.00004 0.00337 0.00000 0.00941 3.11426 D81 -3.12693 -0.00011 -0.00436 0.00000 -0.01854 3.13772 D82 0.00224 0.00009 0.00290 0.00000 0.00245 0.00469 D83 0.01122 -0.00004 -0.00186 0.00000 -0.00835 0.00288 D84 -3.14279 0.00016 0.00540 0.00000 0.01264 -3.13015 D85 0.00289 0.00010 0.00377 0.00000 0.01043 0.01331 D86 3.13335 0.00015 0.00510 0.00000 0.00901 -3.14083 D87 -3.11212 -0.00005 -0.00218 0.00000 -0.00311 -3.11523 D88 0.01834 -0.00001 -0.00084 0.00000 -0.00453 0.01381 D89 3.14372 0.00001 -0.00260 0.00000 -0.01416 3.12956 D90 0.00301 0.00003 -0.00051 0.00000 -0.00378 -0.00076 D91 0.01315 -0.00003 -0.00389 0.00000 -0.01265 0.00050 D92 -3.12756 -0.00000 -0.00180 0.00000 -0.00227 -3.12983 D93 -3.14249 -0.00012 -0.00174 0.00000 0.00189 -3.14061 D94 0.00285 -0.00013 -0.00391 0.00000 -0.00317 -0.00032 D95 -0.00178 -0.00015 -0.00385 0.00000 -0.00874 -0.01052 D96 3.14357 -0.00015 -0.00602 0.00000 -0.01380 3.12977 D97 -0.00544 0.00015 0.00506 0.00000 0.01477 0.00933 D98 -3.13455 -0.00004 -0.00223 0.00000 -0.00642 -3.14096 D99 -3.15083 0.00016 0.00726 0.00000 0.01987 -3.13096 D100 0.00325 -0.00003 -0.00003 0.00000 -0.00132 0.00193 D101 -3.12965 0.00027 0.01862 0.00000 0.03432 -3.09533 D102 0.00731 0.00020 0.01194 0.00000 0.02473 0.03204 D103 -0.01006 0.00007 0.00873 0.00000 0.01663 0.00658 D104 3.12690 -0.00000 0.00205 0.00000 0.00705 3.13395 D105 -0.01143 0.00008 -0.01282 0.00000 -0.01471 -0.02613 D106 3.12969 -0.00037 -0.02121 0.00000 -0.04273 3.08696 D107 -3.13085 0.00033 -0.00257 0.00000 0.00369 -3.12716 D108 0.01027 -0.00012 -0.01096 0.00000 -0.02433 -0.01407 D109 -3.13526 -0.00012 -0.00553 0.00000 -0.01166 3.13626 D110 0.00604 -0.00005 -0.00358 0.00000 -0.00428 0.00177 D111 0.01100 -0.00005 0.00120 0.00000 -0.00192 0.00908 D112 -3.13088 0.00002 0.00314 0.00000 0.00546 -3.12542 D113 -3.14329 0.00013 0.00187 0.00000 0.00570 -3.13759 D114 0.00094 -0.00004 -0.00271 0.00000 -0.00475 -0.00381 D115 -0.00141 0.00006 -0.00008 0.00000 -0.00171 -0.00312 D116 3.14282 -0.00011 -0.00466 0.00000 -0.01216 3.13066 D117 0.00120 -0.00010 -0.00175 0.00000 -0.00518 -0.00398 D118 3.14636 -0.00025 -0.00513 0.00000 -0.01387 3.13249 D119 -3.14307 0.00007 0.00291 0.00000 0.00549 -3.13758 D120 0.00208 -0.00008 -0.00046 0.00000 -0.00320 -0.00111 D121 3.13527 -0.00031 -0.00077 0.00000 -0.00946 3.12581 D122 -0.00586 0.00012 0.00751 0.00000 0.01881 0.01296 D123 -0.00978 -0.00017 0.00252 0.00000 -0.00102 -0.01081 D124 -3.15091 0.00027 0.01079 0.00000 0.02725 -3.12366 Item Value Threshold Converged? Maximum Force 0.014904 0.000002 NO RMS Force 0.002742 0.000001 NO Maximum Displacement 0.162608 0.000006 NO RMS Displacement 0.037579 0.000004 NO Predicted change in Energy=-3.643289D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.027957 7.823487 6.594986 2 9 0 -2.017769 10.847464 2.930491 3 9 0 2.325872 9.515731 -0.046456 4 8 0 1.016926 8.363961 4.394705 5 7 0 1.139942 11.066143 5.110815 6 7 0 2.143659 10.725746 5.978832 7 7 0 2.808403 12.288384 4.506279 8 7 0 -0.509479 7.360551 6.439919 9 7 0 3.789667 4.568887 12.130825 10 6 0 3.125116 11.489780 5.565137 11 6 0 1.564033 11.998209 4.253436 12 6 0 -0.120325 10.375369 5.140331 13 6 0 -0.107938 9.162653 4.168985 14 6 0 -1.387647 8.307498 4.338512 15 6 0 -1.355305 7.112020 3.369306 16 6 0 -1.507301 7.827184 5.750694 17 6 0 -2.230273 7.159354 7.964171 18 6 0 -0.895468 6.983905 7.723358 19 6 0 3.001991 4.939266 11.370907 20 6 0 0.122932 6.449815 8.667122 21 6 0 -0.134151 6.376154 10.043996 22 6 0 0.808916 5.872598 10.913282 23 6 0 2.041150 5.442439 10.439256 24 6 0 2.332800 5.516837 9.074692 25 6 0 1.379540 6.012126 8.188145 26 6 0 0.005202 9.666157 2.748890 27 6 0 1.126216 9.330527 1.964954 28 6 0 1.248272 9.842857 0.680040 29 6 0 0.292816 10.688017 0.132035 30 6 0 -0.817238 11.021685 0.900802 31 6 0 -0.942127 10.501748 2.182765 32 1 0 4.098028 11.476155 6.040884 33 1 0 0.938081 12.407399 3.476720 34 1 0 0.908190 7.967120 5.278920 35 1 0 -2.259215 8.923750 4.112500 36 1 0 -2.775802 6.913270 8.860376 37 1 0 -1.079448 6.729694 10.431983 38 1 0 0.594216 5.822507 11.969760 39 1 0 3.300296 5.191026 8.703467 40 1 0 1.592451 6.075889 7.118915 41 1 0 1.891698 8.683975 2.378828 42 1 0 0.430519 11.073458 -0.868620 43 1 0 -1.587923 11.681059 0.530130 44 1 0 -0.926429 11.076619 4.890138 45 1 0 -0.262103 10.027303 6.161182 46 1 0 -0.444412 6.522567 3.537475 47 1 0 -2.224155 6.462958 3.509603 48 1 0 -1.353825 7.461706 2.336486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.857308 0.000000 3 F 8.696892 5.431662 0.000000 4 O 4.636208 4.185819 4.771145 0.000000 5 N 5.485341 3.843536 5.514313 2.798166 0.000000 6 N 5.962245 5.159911 6.148287 3.058923 1.369953 7 N 7.639443 5.277432 5.352368 4.315430 2.154785 8 N 2.565362 5.172000 7.399803 2.742197 4.268316 9 N 9.365785 12.561567 13.224981 9.051974 9.925518 10 C 7.236201 5.814052 6.002136 3.947800 2.080095 11 C 6.633063 3.987944 5.023163 3.677913 1.335552 12 C 4.133092 2.950688 5.798759 2.427974 1.437467 13 C 4.025587 2.831944 4.880373 1.397919 2.463235 14 C 2.831352 2.971701 5.871797 2.405892 3.820378 15 C 3.702561 3.819026 5.567434 2.871633 4.989408 16 C 1.739321 4.163678 7.152017 2.915228 4.231807 17 C 1.718150 6.243817 9.512156 4.973576 5.896015 18 C 2.554532 6.257654 8.783916 4.079428 5.256705 19 C 8.215134 11.460603 12.318983 8.020998 8.955144 20 C 4.013580 7.538624 9.496274 4.766206 5.915413 21 C 4.729118 8.610609 10.850156 6.098429 6.924997 22 C 6.097151 9.821629 11.648581 6.981547 7.794300 23 C 6.792912 10.103003 11.252685 6.791239 7.799391 24 C 6.340922 9.224654 9.959244 5.633819 6.923152 25 C 5.024461 7.909812 8.998857 4.478035 5.922031 26 C 5.233348 2.349655 3.636220 2.329808 2.970907 27 C 6.400431 3.621878 2.349307 2.617228 3.592909 28 C 7.573016 4.091551 1.340160 4.004921 4.597818 29 C 7.810429 3.632573 2.353599 4.908760 5.064470 30 C 6.894888 2.364586 3.611694 4.757627 4.642924 31 C 5.566998 1.354851 4.076944 3.647012 3.636899 32 H 8.026747 6.890049 6.636227 4.678552 3.127845 33 H 6.816545 3.386563 4.764502 4.147083 2.123672 34 H 4.152820 4.729983 5.724303 0.975265 3.112220 35 H 2.822106 2.270708 6.218551 3.335581 4.140139 36 H 2.454398 7.156538 10.589218 6.035852 6.829247 37 H 4.440228 8.608651 11.364677 6.596540 7.214244 38 H 6.783233 10.666820 12.689680 8.001196 8.650934 39 H 7.170937 9.674935 9.808860 5.817794 7.217429 40 H 4.967572 7.303733 7.982039 3.603862 5.398135 41 H 6.536010 4.502105 2.600447 2.220675 3.701840 42 H 8.844703 4.525310 2.587438 5.948768 6.021377 43 H 7.330555 2.577088 4.509865 5.720429 5.366754 44 H 4.231524 2.254717 6.114228 3.373513 2.078147 45 H 3.562996 3.767278 6.744930 2.742820 2.036710 46 H 4.208976 4.642049 5.429370 2.502215 5.062574 47 H 3.466515 4.427399 6.532053 3.860288 5.922022 48 H 4.590035 3.501003 4.841240 3.266618 5.187268 6 7 8 9 10 6 N 0.000000 7 N 2.247696 0.000000 8 N 4.310021 6.247467 0.000000 9 N 8.857949 10.894366 7.659142 0.000000 10 C 1.310782 1.363545 5.570104 9.562878 0.000000 11 C 2.220838 1.302531 5.530645 11.054480 2.101438 12 C 2.439564 3.555150 3.305979 9.892940 3.457638 13 C 3.284585 4.288241 2.926764 9.984233 4.221067 14 C 4.583525 5.786401 2.466536 10.074816 5.656551 15 C 5.666691 6.739726 3.194660 10.473894 6.637818 16 C 4.667249 6.330574 1.299394 8.909570 5.908327 17 C 5.982642 7.978234 2.307586 7.766029 7.293021 18 C 5.126503 7.225355 1.392144 6.870848 6.412950 19 C 7.955787 10.058337 6.519792 1.155460 8.753934 20 C 5.440020 7.655929 2.487934 5.383314 6.636013 21 C 6.374396 8.618549 3.754901 4.797647 7.538711 22 C 7.048644 9.284931 4.895217 3.473752 8.094453 23 C 6.915144 9.091526 5.116596 2.584919 7.842343 24 C 6.062413 8.182325 4.291837 3.515824 6.972861 25 C 5.261478 7.415470 2.905673 4.841113 6.319169 26 C 4.016000 4.221662 4.382284 11.328064 4.581563 27 C 4.369559 4.246999 5.155736 11.537422 4.649655 28 C 5.445953 4.801533 6.513658 12.860556 5.486262 29 C 6.132869 5.293710 7.176706 13.915555 6.179268 30 C 5.885651 5.267757 6.646837 13.746839 6.125136 31 C 4.897181 4.759965 5.308264 12.512098 5.381368 32 H 2.094403 2.162837 6.190844 9.213729 1.083087 33 H 3.246836 2.138284 6.028818 12.019456 3.160164 34 H 3.102625 4.783420 1.930190 8.173095 4.172028 35 H 5.110351 6.095619 3.304852 10.947481 6.138867 36 H 6.858525 8.890070 3.345877 7.700477 8.162345 37 H 6.796131 9.007130 4.081595 5.591370 8.001435 38 H 7.895172 10.119967 5.844900 3.436337 8.918668 39 H 6.276510 8.260196 4.934053 3.517573 7.039468 40 H 4.819210 6.848321 2.555289 5.676095 5.837251 41 H 4.146365 4.284643 4.899956 10.753496 4.421135 42 H 7.067062 6.001660 8.251304 14.919078 6.987662 43 H 6.672757 5.958715 7.399692 14.631390 6.899321 44 H 3.276249 3.945211 4.047817 10.817563 4.128116 45 H 2.511726 4.156825 2.692667 9.046977 3.737294 46 H 5.506818 6.690592 3.021694 9.777011 6.444079 47 H 6.583787 7.762447 3.511772 10.680778 7.622917 48 H 6.012740 6.732679 4.190622 11.434727 6.834507 11 12 13 14 15 11 C 0.000000 12 C 2.501450 0.000000 13 C 3.292871 1.553816 0.000000 14 C 4.726627 2.554430 1.548446 0.000000 15 C 5.760127 3.912946 2.529922 1.539341 0.000000 16 C 5.391875 2.964707 2.498698 1.496421 2.491098 17 C 7.181979 4.771657 4.787582 3.895337 4.677669 18 C 6.575162 4.333002 4.242725 3.667605 4.380141 19 C 10.126934 8.838561 8.909340 8.948100 9.366563 20 C 7.234782 5.282746 5.257949 4.946685 5.539905 21 C 8.247540 6.327704 6.502385 6.152551 6.825262 22 C 9.080025 7.380068 7.559803 7.347192 7.945539 23 C 9.026080 7.555420 7.600978 7.562029 8.019202 24 C 8.114413 6.715829 6.581424 6.637840 6.978406 25 C 7.165833 5.529616 5.319027 5.267421 5.648924 26 C 3.183093 2.497544 1.510956 2.512545 2.959646 27 C 3.541943 3.567713 2.531614 3.605534 3.612745 28 C 4.185022 4.695830 3.804566 4.763383 4.633382 29 C 4.507610 5.035024 4.334087 5.117155 5.097448 30 C 4.226607 4.344769 3.826242 4.417016 4.654944 31 C 3.578815 3.072219 2.536556 3.108130 3.615086 32 H 3.144621 4.451654 5.152325 6.559809 7.478090 33 H 1.078211 2.831425 3.478759 4.791752 5.771671 34 H 4.210871 2.622349 1.921919 2.504215 3.082406 35 H 4.908094 2.781813 2.165238 1.091091 2.156793 36 H 8.118785 5.733797 5.846911 4.931339 5.675312 37 H 8.539303 6.497111 6.788834 6.301972 7.078395 38 H 9.930836 8.238946 8.514792 8.266735 8.912423 39 H 8.315957 7.160587 6.924696 7.123345 7.336083 40 H 6.579183 5.033281 4.595816 4.646687 4.880819 41 H 3.821736 3.812472 2.726232 3.838776 3.741004 42 H 5.326864 6.074393 5.414663 6.170129 6.069775 43 H 4.888601 5.011250 4.666261 5.091640 5.384342 44 H 2.730772 1.097338 2.203010 2.860952 4.267892 45 H 3.295260 1.087836 2.177208 2.747127 4.181929 46 H 5.876147 4.185482 2.735338 2.171942 1.097935 47 H 6.748530 4.732054 3.493066 2.188415 1.093556 48 H 5.724374 4.227588 2.793476 2.173618 1.090413 16 17 18 19 20 16 C 0.000000 17 C 2.422430 0.000000 18 C 2.230889 1.367654 0.000000 19 C 7.762769 6.626555 5.716235 0.000000 20 C 3.613912 2.556396 1.487642 4.228616 0.000000 21 C 4.735343 3.054964 2.516808 3.696042 1.402605 22 C 5.986450 4.426022 3.783588 2.426954 2.418469 23 C 6.345166 5.226749 4.286717 1.429815 2.799076 24 C 5.579699 4.975214 3.794747 2.460489 2.433121 25 C 4.191593 3.794344 2.517149 3.730061 1.414233 26 C 3.831489 6.203270 5.722850 10.279271 6.736778 27 C 4.850492 7.209065 6.538582 10.548633 7.363704 28 C 6.112908 8.506469 7.897946 11.891819 8.750577 29 C 6.556989 8.953200 8.529986 12.911236 9.530946 30 C 5.848288 8.173460 7.928245 12.696670 9.060995 31 C 4.494756 6.801145 6.563199 11.441994 7.720065 32 H 6.694692 7.898177 6.924307 8.505372 6.925504 33 H 5.668264 7.597214 7.128122 11.061235 7.943396 34 H 2.465106 4.208682 3.192988 7.117879 3.794569 35 H 2.109861 4.236662 4.319850 9.810244 5.704346 36 H 3.480583 1.077656 2.198512 6.601692 2.941903 37 H 4.827216 2.756648 2.726742 4.554706 2.153784 38 H 6.863810 5.080319 4.647572 2.633652 3.394561 39 H 6.227455 5.916762 4.666847 2.695849 3.417823 40 H 3.814122 4.062213 2.716539 4.621488 2.167084 41 H 4.863821 7.107121 6.262790 9.803728 6.903814 42 H 7.622910 10.020889 9.607538 13.930069 10.602031 43 H 6.489463 8.724872 8.618891 13.566191 9.823623 44 H 3.411274 5.147296 4.977791 9.751920 6.064163 45 H 2.561160 3.917856 3.479055 7.980205 4.384793 46 H 2.780305 4.815645 4.235317 8.703287 5.161439 47 H 2.719831 4.508678 4.448880 9.562131 5.666479 48 H 3.437142 5.703544 5.427410 10.341982 6.578881 21 22 23 24 25 21 C 0.000000 22 C 1.377898 0.000000 23 C 2.399998 1.388575 0.000000 24 C 2.786363 2.414374 1.397365 0.000000 25 C 2.422387 2.787733 2.414493 1.392833 0.000000 26 C 8.003881 9.038492 9.007031 7.915197 6.695240 27 C 8.694122 9.598465 9.368464 8.157723 7.057199 28 C 10.080317 10.985228 10.734739 9.505831 8.429908 29 C 10.817645 11.819049 11.696648 10.529661 9.377943 30 C 10.278403 11.375730 11.414047 10.345945 9.111908 31 C 8.914724 10.035792 10.132433 9.114447 7.849295 32 H 7.742496 8.121476 7.744814 6.916176 6.469661 33 H 8.980797 9.900644 9.909810 8.986789 7.955622 34 H 5.130653 6.011898 5.855483 4.737223 3.536631 35 H 6.796234 8.060620 8.404791 7.570800 6.191040 36 H 2.944107 4.260002 5.278184 5.300355 4.304744 37 H 1.081254 2.128891 3.375679 3.867388 3.405339 38 H 2.132044 1.079236 2.140213 3.390800 3.866950 39 H 3.872593 3.399235 2.159079 1.086283 2.151527 40 H 3.409899 3.879752 3.409876 2.164652 1.092085 41 H 8.257415 9.050589 8.689096 7.420238 6.414767 42 H 11.894062 12.884307 12.734621 11.548341 10.418383 43 H 10.989500 12.136429 12.258928 11.241852 9.979370 44 H 7.020280 8.146872 8.446491 7.684025 6.468649 45 H 5.331370 6.402431 6.680410 5.963755 4.788029 46 H 6.515560 7.509716 7.414802 6.275761 5.021561 47 H 6.861046 8.022625 8.200877 7.254736 5.922720 48 H 7.878562 8.986887 9.014332 7.923203 6.619250 26 27 28 29 30 26 C 0.000000 27 C 1.408501 0.000000 28 C 2.420039 1.388662 0.000000 29 C 2.823978 2.428359 1.388345 0.000000 30 C 2.435014 2.787373 2.388452 1.390884 0.000000 31 C 1.384248 2.386890 2.736817 2.401099 1.389014 32 H 5.555587 5.481659 6.287083 7.072150 7.126488 33 H 2.985701 3.433362 3.807166 3.815700 3.411262 34 H 3.178548 3.590095 4.978327 5.854263 5.610293 35 H 2.745575 4.029710 4.992895 5.046742 4.098247 36 H 7.256902 8.283461 9.575675 9.992451 9.168962 37 H 8.296337 9.127972 10.498117 11.119369 10.456259 38 H 10.007249 10.615337 12.002032 12.802178 12.310381 39 H 8.145025 8.201808 9.498722 10.617500 10.575077 40 H 5.874223 6.113375 7.467771 8.472146 8.302555 41 H 2.158818 1.084105 2.154735 3.408912 3.871405 42 H 3.904840 3.398668 2.140432 1.081128 2.165740 43 H 3.394226 3.866558 3.383114 2.163745 1.079874 44 H 2.728054 3.977296 4.896571 4.927181 3.991208 45 H 3.441745 4.474511 5.688424 6.090574 5.382245 46 H 3.272029 3.581107 4.696214 5.430607 5.228107 47 H 3.976078 4.672673 5.611407 5.966090 5.437577 48 H 2.622334 3.127480 3.896742 4.240296 3.875895 31 32 33 34 35 31 C 0.000000 32 H 6.421660 0.000000 33 H 2.973383 4.174616 0.000000 34 H 4.408423 4.803018 4.792171 0.000000 35 H 2.819340 7.116739 4.771030 3.508295 0.000000 36 H 7.799361 8.718887 8.541787 5.244924 5.181817 37 H 9.071762 8.283532 9.202306 5.660034 6.792761 38 H 10.956319 8.910219 10.752245 7.033156 8.916071 39 H 9.419209 6.872305 9.218188 5.015615 8.119014 40 H 7.097738 6.050035 7.333607 2.725903 5.655456 41 H 3.372433 5.106351 3.997329 3.145108 4.504796 42 H 3.394401 7.832882 4.573730 6.904329 6.055367 43 H 2.130499 7.920886 3.948501 6.524947 4.570203 44 H 2.767777 5.170011 2.691676 3.631248 2.648751 45 H 4.063906 4.596127 3.783071 2.528305 3.066493 46 H 4.232828 7.172088 6.045347 2.636076 3.064286 47 H 4.440261 8.456330 6.733290 3.899304 2.533814 48 H 3.071641 7.717582 5.568918 3.745674 2.472151 36 37 38 39 40 36 H 0.000000 37 H 2.319756 0.000000 38 H 4.713284 2.447222 0.000000 39 H 6.317414 4.953526 4.288392 0.000000 40 H 4.776560 4.306150 4.958969 2.492092 0.000000 41 H 8.181162 8.803421 10.092445 7.361108 5.418495 42 H 11.056267 12.200489 13.871672 11.595840 9.493498 43 H 9.671394 11.082476 13.036468 11.524698 9.216550 44 H 6.042884 7.044943 8.946457 8.188216 6.026566 45 H 4.827166 5.457291 7.221716 6.522537 4.468814 46 H 5.824201 6.926790 8.524803 6.517923 4.144279 47 H 5.397951 7.021457 8.940227 7.688537 5.267204 48 H 6.699548 8.133154 9.964025 8.207027 5.785556 41 42 43 44 45 41 H 0.000000 42 H 4.288426 0.000000 43 H 4.950551 2.529780 0.000000 44 H 4.469145 5.916469 4.451134 0.000000 45 H 4.555172 7.140888 6.016764 1.777060 0.000000 46 H 3.386968 6.394512 6.079619 4.775083 4.381809 47 H 4.811633 6.890053 6.042402 4.987568 4.856446 48 H 3.468307 5.147945 4.595722 4.446504 4.733122 46 47 48 46 H 0.000000 47 H 1.780959 0.000000 48 H 1.775215 1.769512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363572 0.0741248 0.0656173 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3137.8840734573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3137.8426142665 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= 0.040847 -0.031897 0.044909 Rot= 0.999998 0.001268 0.000508 -0.001071 Ang= 0.20 deg. B after Tr= 0.029173 -0.012499 0.018832 Rot= 1.000000 0.000447 0.000291 -0.000766 Ang= 0.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RCAM-B3LYP) = -1794.79457545 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003437831 -0.000086540 -0.000040242 2 9 -0.004077311 0.002617831 -0.002547990 3 9 -0.000590473 0.000258824 -0.000382703 4 8 0.004298485 -0.000254826 0.005206666 5 7 -0.002757658 -0.009918184 0.016650389 6 7 -0.013345621 -0.000797580 -0.008671417 7 7 0.021883270 0.011010886 -0.000561286 8 7 -0.004957396 -0.001416737 0.009257470 9 7 0.001330236 -0.002364166 0.001950679 10 6 -0.001939215 0.005067973 -0.006128759 11 6 0.001285258 -0.003384276 0.001361465 12 6 -0.002306451 -0.000955038 0.000145394 13 6 -0.000865444 0.001573199 -0.000055078 14 6 -0.003848216 -0.003764891 -0.004992881 15 6 0.001633449 -0.003503213 0.002759880 16 6 -0.000219425 -0.003007929 0.000674668 17 6 0.005451804 -0.002630624 0.003127027 18 6 0.003614913 -0.000477017 -0.002148304 19 6 0.003520555 0.001594481 -0.001001355 20 6 0.004738178 -0.001159272 -0.005619918 21 6 -0.002019349 0.001369022 -0.010605274 22 6 -0.004214858 0.001331416 0.002471945 23 6 0.003199292 -0.001731319 -0.003559704 24 6 -0.004041506 0.002139187 -0.006921142 25 6 -0.007178217 0.003444245 0.004150120 26 6 0.014658262 -0.003016006 -0.012015818 27 6 -0.007569082 0.003736767 0.001910675 28 6 -0.004139415 -0.000404308 0.006753918 29 6 0.000293609 -0.001628414 0.003657879 30 6 0.000249221 -0.002288684 0.003841403 31 6 0.004129020 0.001692970 -0.005742872 32 1 -0.001574787 0.001099949 -0.001438530 33 1 -0.000287518 0.001249237 -0.001341117 34 1 0.001339704 0.000098001 -0.000404805 35 1 -0.000011129 0.001283806 -0.000542240 36 1 -0.000726173 -0.000133079 0.001110378 37 1 -0.001665559 0.000790566 0.001250502 38 1 -0.000177112 -0.000359957 0.003460931 39 1 -0.001432849 0.000081144 0.001290363 40 1 -0.000774125 -0.000781133 0.006367701 41 1 -0.001490562 0.001763135 -0.001166173 42 1 -0.000335866 0.000696146 -0.001260786 43 1 -0.001801935 0.001403210 -0.001411343 44 1 0.003128215 -0.004189523 0.000258629 45 1 -0.000160576 -0.000182066 0.001180412 46 1 -0.004045290 0.002900633 -0.000623500 47 1 0.000306662 0.001147811 0.000765546 48 1 0.000055152 0.000084344 -0.000420798 ------------------------------------------------------------------- Cartesian Forces: Max 0.021883270 RMS 0.004430441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014546302 RMS 0.003343599 Search for a local minimum. Step number 235 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -1.00000. Iteration 1 RMS(Cart)= 0.06599794 RMS(Int)= 0.00079392 Iteration 2 RMS(Cart)= 0.00173627 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28684 -0.00085 -0.00373 0.00000 -0.00373 3.28311 R2 3.24683 0.00097 0.00553 0.00000 0.00553 3.25236 R3 2.56030 0.00250 0.00770 0.00000 0.00770 2.56799 R4 2.53254 -0.00033 0.00183 0.00000 0.00183 2.53436 R5 2.64168 0.00540 0.00927 0.00000 0.00927 2.65095 R6 1.84298 -0.00056 -0.00294 0.00000 -0.00294 1.84004 R7 2.58884 -0.01455 -0.03469 0.00000 -0.03469 2.55414 R8 2.52383 0.01291 0.02187 0.00000 0.02187 2.54570 R9 2.71642 0.00495 0.01024 0.00000 0.01024 2.72666 R10 2.47702 0.00963 0.01234 0.00000 0.01234 2.48936 R11 2.57673 -0.00499 -0.00846 0.00000 -0.00846 2.56827 R12 2.46143 0.01316 0.02403 0.00000 0.02403 2.48546 R13 2.45550 -0.00158 -0.00129 0.00000 -0.00129 2.45421 R14 2.63077 -0.00673 -0.02156 0.00000 -0.02156 2.60921 R15 2.18350 0.00295 0.00217 0.00000 0.00217 2.18567 R16 2.04674 -0.00206 -0.00493 0.00000 -0.00493 2.04181 R17 2.03752 0.00161 0.00453 0.00000 0.00453 2.04206 R18 2.93629 0.00009 -0.00570 0.00000 -0.00570 2.93059 R19 2.07367 -0.00503 -0.01310 0.00000 -0.01310 2.06057 R20 2.05571 0.00119 0.00309 0.00000 0.00309 2.05881 R21 2.92614 0.00977 0.02443 0.00000 0.02443 2.95057 R22 2.85529 0.00942 0.02299 0.00000 0.02299 2.87829 R23 2.90893 -0.00210 -0.01096 0.00000 -0.01096 2.89797 R24 2.82783 0.00618 0.01577 0.00000 0.01577 2.84359 R25 2.06186 0.00085 0.00199 0.00000 0.00199 2.06385 R26 2.07480 -0.00501 -0.01344 0.00000 -0.01344 2.06136 R27 2.06652 -0.00083 -0.00261 0.00000 -0.00261 2.06391 R28 2.06058 0.00043 0.00200 0.00000 0.00200 2.06258 R29 2.58449 -0.00591 -0.00739 0.00000 -0.00739 2.57710 R30 2.03648 0.00132 0.00279 0.00000 0.00279 2.03926 R31 2.81124 -0.01182 -0.02838 0.00000 -0.02838 2.78286 R32 2.70196 0.00416 0.00924 0.00000 0.00924 2.71120 R33 2.65054 -0.00482 -0.00859 0.00000 -0.00859 2.64195 R34 2.67251 -0.01363 -0.03175 0.00000 -0.03175 2.64076 R35 2.60385 0.00484 0.01056 0.00000 0.01056 2.61441 R36 2.04327 0.00216 0.00576 0.00000 0.00576 2.04903 R37 2.62403 0.00734 0.01684 0.00000 0.01684 2.64086 R38 2.03946 0.00343 0.00875 0.00000 0.00875 2.04821 R39 2.64064 -0.00116 -0.00134 0.00000 -0.00134 2.63929 R40 2.63207 -0.00781 -0.01591 0.00000 -0.01591 2.61617 R41 2.05278 -0.00174 -0.00454 0.00000 -0.00454 2.04824 R42 2.06374 -0.00643 -0.01730 0.00000 -0.01730 2.04644 R43 2.66168 -0.01263 -0.03210 0.00000 -0.03210 2.62958 R44 2.61585 0.00680 0.01469 0.00000 0.01469 2.63054 R45 2.62419 -0.00573 -0.00842 0.00000 -0.00842 2.61577 R46 2.04866 -0.00255 -0.00549 0.00000 -0.00549 2.04317 R47 2.62359 -0.00285 -0.00875 0.00000 -0.00875 2.61484 R48 2.62839 -0.00472 -0.00324 0.00000 -0.00324 2.62515 R49 2.04304 0.00137 0.00351 0.00000 0.00351 2.04654 R50 2.62486 -0.00591 -0.01375 0.00000 -0.01375 2.61111 R51 2.04067 0.00263 0.00648 0.00000 0.00648 2.04715 A1 1.55254 0.00200 0.00730 0.00000 0.00730 1.55983 A2 1.86415 0.00215 0.00715 0.00000 0.00715 1.87129 A3 1.92571 -0.00724 -0.01432 0.00000 -0.01432 1.91139 A4 2.10590 0.00050 -0.00342 0.00000 -0.00342 2.10248 A5 2.24842 0.00673 0.01773 0.00000 0.01773 2.26616 A6 1.77602 0.00509 0.01134 0.00000 0.01134 1.78736 A7 1.81539 -0.01244 -0.02773 0.00000 -0.02773 1.78766 A8 1.95331 0.00308 0.00930 0.00000 0.00930 1.96260 A9 1.99605 0.00662 0.01390 0.00000 0.01390 2.00995 A10 2.12542 -0.00210 -0.00177 0.00000 -0.00177 2.12365 A11 2.16170 -0.00452 -0.01214 0.00000 -0.01214 2.14956 A12 1.91157 0.00798 0.01678 0.00000 0.01678 1.92835 A13 2.14476 -0.00305 -0.00173 0.00000 -0.00173 2.14303 A14 2.22675 -0.00491 -0.01495 0.00000 -0.01495 2.21180 A15 1.93396 0.00496 0.01895 0.00000 0.01895 1.95291 A16 1.90950 -0.00055 0.00143 0.00000 0.00143 1.91093 A17 1.86219 -0.00184 -0.00821 0.00000 -0.00821 1.85398 A18 1.94130 -0.00260 -0.01651 0.00000 -0.01651 1.92479 A19 1.91554 -0.00082 0.00251 0.00000 0.00251 1.91805 A20 1.89937 0.00083 0.00199 0.00000 0.00199 1.90135 A21 1.92986 -0.00314 -0.01179 0.00000 -0.01179 1.91807 A22 1.90901 0.00306 0.01641 0.00000 0.01641 1.92542 A23 1.85657 0.00111 0.00945 0.00000 0.00945 1.86601 A24 1.93478 -0.00118 -0.01538 0.00000 -0.01538 1.91940 A25 1.90504 0.00125 0.00133 0.00000 0.00133 1.90637 A26 1.92711 -0.00104 0.00072 0.00000 0.00072 1.92782 A27 1.92048 0.00349 0.01790 0.00000 0.01790 1.93838 A28 1.92481 0.00186 0.00348 0.00000 0.00348 1.92829 A29 1.90241 -0.00251 -0.01718 0.00000 -0.01718 1.88523 A30 1.92473 -0.00364 -0.01422 0.00000 -0.01422 1.91050 A31 1.90181 0.00012 0.00634 0.00000 0.00634 1.90815 A32 1.88904 0.00061 0.00344 0.00000 0.00344 1.89248 A33 1.91552 -0.00013 -0.00154 0.00000 -0.00154 1.91398 A34 1.94279 -0.00167 -0.01134 0.00000 -0.01134 1.93145 A35 1.92553 0.00046 0.00446 0.00000 0.00446 1.93000 A36 1.89744 0.00075 0.00406 0.00000 0.00406 1.90149 A37 1.89244 0.00004 0.00114 0.00000 0.00114 1.89358 A38 1.88908 0.00060 0.00355 0.00000 0.00355 1.89263 A39 1.99669 -0.00476 -0.01293 0.00000 -0.01293 1.98376 A40 2.12784 0.00163 0.00996 0.00000 0.00996 2.13780 A41 2.15847 0.00313 0.00301 0.00000 0.00301 2.16148 A42 1.94163 -0.00347 -0.01301 0.00000 -0.01301 1.92862 A43 2.11293 0.00163 0.00221 0.00000 0.00221 2.11514 A44 2.22837 0.00184 0.01081 0.00000 0.01081 2.23918 A45 1.98037 0.00316 0.00950 0.00000 0.00950 1.98988 A46 2.08540 -0.00184 -0.00238 0.00000 -0.00238 2.08302 A47 2.21741 -0.00132 -0.00718 0.00000 -0.00718 2.21023 A48 2.11314 0.00014 0.00223 0.00000 0.00223 2.11537 A49 2.09963 -0.00336 -0.00770 0.00000 -0.00770 2.09193 A50 2.07040 0.00322 0.00548 0.00000 0.00548 2.07588 A51 2.10953 -0.00152 -0.00149 0.00000 -0.00149 2.10804 A52 2.08900 0.00126 0.00722 0.00000 0.00722 2.09622 A53 2.08458 0.00027 -0.00584 0.00000 -0.00584 2.07874 A54 2.10042 -0.00349 -0.00900 0.00000 -0.00900 2.09142 A55 2.09253 0.00230 0.00960 0.00000 0.00960 2.10213 A56 2.09017 0.00119 -0.00058 0.00000 -0.00058 2.08959 A57 2.07479 0.00447 0.01923 0.00000 0.01923 2.09402 A58 2.11154 -0.00194 -0.01403 0.00000 -0.01403 2.09750 A59 2.09680 -0.00253 -0.00514 0.00000 -0.00514 2.09166 A60 2.09169 0.00087 0.00121 0.00000 0.00121 2.09290 A61 2.09860 -0.00124 -0.00887 0.00000 -0.00887 2.08973 A62 2.09289 0.00037 0.00766 0.00000 0.00766 2.10055 A63 2.09740 0.00346 0.00900 0.00000 0.00900 2.10640 A64 2.07917 -0.00111 0.00183 0.00000 0.00183 2.08099 A65 2.10658 -0.00235 -0.01081 0.00000 -0.01081 2.09578 A66 2.09820 0.00114 0.00688 0.00000 0.00688 2.10508 A67 2.13447 0.00080 -0.00212 0.00000 -0.00212 2.13234 A68 2.04980 -0.00193 -0.00450 0.00000 -0.00450 2.04530 A69 2.09097 0.00039 0.00021 0.00000 0.00021 2.09118 A70 2.08473 0.00015 0.00528 0.00000 0.00528 2.09001 A71 2.10739 -0.00054 -0.00545 0.00000 -0.00545 2.10194 A72 2.07398 -0.00063 -0.00224 0.00000 -0.00224 2.07174 A73 2.08058 -0.00224 -0.00647 0.00000 -0.00647 2.07411 A74 2.12861 0.00287 0.00873 0.00000 0.00873 2.13734 A75 2.06817 -0.00065 -0.00376 0.00000 -0.00376 2.06441 A76 2.08830 0.00088 0.00426 0.00000 0.00426 2.09257 A77 2.12669 -0.00023 -0.00048 0.00000 -0.00048 2.12621 A78 2.08527 -0.00235 -0.00723 0.00000 -0.00723 2.07805 A79 2.12509 0.00071 0.00210 0.00000 0.00210 2.12719 A80 2.07281 0.00164 0.00514 0.00000 0.00514 2.07795 A81 2.06196 0.00530 0.01784 0.00000 0.01784 2.07980 A82 2.07741 -0.00696 -0.02415 0.00000 -0.02415 2.05327 A83 2.14347 0.00167 0.00662 0.00000 0.00662 2.15009 A84 3.13785 -0.00040 0.00165 0.00000 0.00165 3.13950 A85 3.10076 0.00278 0.04377 0.00000 0.04377 3.14453 D1 0.00941 -0.00040 -0.01029 0.00000 -0.01029 -0.00088 D2 3.13096 -0.00029 -0.00763 0.00000 -0.00763 3.12333 D3 0.00376 0.00015 0.00409 0.00000 0.00409 0.00786 D4 -3.11495 0.00010 0.00337 0.00000 0.00337 -3.11158 D5 1.16755 -0.00097 -0.00928 0.00000 -0.00928 1.15827 D6 -0.96788 0.00052 0.00686 0.00000 0.00686 -0.96102 D7 -3.04932 -0.00051 -0.00856 0.00000 -0.00856 -3.05788 D8 -0.00708 0.00087 0.01605 0.00000 0.01605 0.00897 D9 3.05662 0.00109 0.01672 0.00000 0.01672 3.07335 D10 0.00665 -0.00100 -0.01777 0.00000 -0.01777 -0.01111 D11 3.13370 -0.00009 -0.00215 0.00000 -0.00215 3.13155 D12 -3.04892 -0.00080 -0.01708 0.00000 -0.01708 -3.06600 D13 0.07813 0.00010 -0.00146 0.00000 -0.00146 0.07666 D14 -1.58967 0.00000 -0.00082 0.00000 -0.00082 -1.59050 D15 2.54686 0.00035 0.00636 0.00000 0.00636 2.55322 D16 0.49485 0.00067 0.00781 0.00000 0.00781 0.50267 D17 1.45813 -0.00049 -0.00187 0.00000 -0.00187 1.45626 D18 -0.68852 -0.00015 0.00532 0.00000 0.00532 -0.68321 D19 -2.74052 0.00018 0.00676 0.00000 0.00676 -2.73376 D20 0.00533 -0.00038 -0.00962 0.00000 -0.00962 -0.00429 D21 -3.14053 -0.00056 -0.01192 0.00000 -0.01192 3.13073 D22 -0.00163 -0.00015 -0.00045 0.00000 -0.00045 -0.00208 D23 -3.13885 0.00004 0.00186 0.00000 0.00186 -3.13699 D24 -0.00309 0.00069 0.01090 0.00000 0.01090 0.00781 D25 -3.12927 -0.00029 -0.00564 0.00000 -0.00564 -3.13491 D26 -0.01968 0.00048 0.01332 0.00000 0.01332 -0.00636 D27 -3.14083 0.00039 0.01053 0.00000 0.01053 -3.13030 D28 0.02264 -0.00025 -0.00986 0.00000 -0.00986 0.01277 D29 -3.12127 -0.00036 -0.01861 0.00000 -0.01861 -3.13988 D30 0.88766 -0.00059 0.00063 0.00000 0.00063 0.88829 D31 3.00793 0.00036 0.00325 0.00000 0.00325 3.01118 D32 -1.14887 -0.00087 -0.00480 0.00000 -0.00480 -1.15368 D33 3.01581 0.00036 0.00404 0.00000 0.00404 3.01985 D34 -1.14710 0.00132 0.00665 0.00000 0.00665 -1.14045 D35 0.97928 0.00008 -0.00140 0.00000 -0.00140 0.97788 D36 -1.16452 -0.00082 -0.00240 0.00000 -0.00240 -1.16693 D37 0.95575 0.00014 0.00021 0.00000 0.00021 0.95596 D38 3.08213 -0.00110 -0.00784 0.00000 -0.00784 3.07429 D39 -1.00831 -0.00104 -0.00913 0.00000 -0.00913 -1.01743 D40 1.11882 -0.00207 -0.01274 0.00000 -0.01274 1.10609 D41 -3.09284 -0.00175 -0.01692 0.00000 -0.01692 -3.10976 D42 -3.14078 0.00161 0.00486 0.00000 0.00486 -3.13593 D43 -1.01365 0.00059 0.00125 0.00000 0.00125 -1.01240 D44 1.05787 0.00091 -0.00294 0.00000 -0.00294 1.05493 D45 1.02899 0.00152 0.01282 0.00000 0.01282 1.04181 D46 -3.12706 0.00050 0.00921 0.00000 0.00921 -3.11786 D47 -1.05554 0.00082 0.00502 0.00000 0.00502 -1.05052 D48 -0.03427 0.00165 0.00281 0.00000 0.00281 -0.03146 D49 -3.13421 0.00145 -0.00534 0.00000 -0.00534 -3.13955 D50 2.04831 -0.00078 -0.00513 0.00000 -0.00513 2.04319 D51 -1.05162 -0.00098 -0.01328 0.00000 -0.01328 -1.06490 D52 -2.10386 -0.00210 -0.02292 0.00000 -0.02292 -2.12678 D53 1.07939 -0.00230 -0.03107 0.00000 -0.03107 1.04832 D54 0.98592 0.00119 0.00498 0.00000 0.00498 0.99090 D55 3.08731 0.00097 0.00178 0.00000 0.00178 3.08909 D56 -1.09832 0.00093 0.00176 0.00000 0.00176 -1.09657 D57 -1.14126 -0.00105 -0.00172 0.00000 -0.00172 -1.14298 D58 0.96013 -0.00127 -0.00492 0.00000 -0.00492 0.95521 D59 3.05768 -0.00131 -0.00494 0.00000 -0.00494 3.05274 D60 3.07082 0.00029 -0.00129 0.00000 -0.00129 3.06953 D61 -1.11098 0.00007 -0.00448 0.00000 -0.00448 -1.11546 D62 0.98658 0.00004 -0.00451 0.00000 -0.00451 0.98207 D63 2.41215 -0.00175 -0.01992 0.00000 -0.01992 2.39223 D64 -0.75138 -0.00172 -0.01716 0.00000 -0.01716 -0.76854 D65 -1.74642 0.00145 -0.00464 0.00000 -0.00464 -1.75106 D66 1.37324 0.00148 -0.00188 0.00000 -0.00188 1.37136 D67 0.33247 -0.00016 -0.00316 0.00000 -0.00316 0.32932 D68 -2.83105 -0.00013 -0.00039 0.00000 -0.00039 -2.83145 D69 -0.01537 0.00004 0.00221 0.00000 0.00221 -0.01316 D70 3.12876 0.00017 0.01170 0.00000 0.01170 3.14046 D71 3.10146 0.00009 0.00282 0.00000 0.00282 3.10428 D72 -0.03760 0.00021 0.01231 0.00000 0.01231 -0.02529 D73 2.85894 0.00019 -0.00526 0.00000 -0.00526 2.85368 D74 -0.27573 0.00006 -0.01314 0.00000 -0.01314 -0.28888 D75 -0.28532 0.00007 -0.01519 0.00000 -0.01519 -0.30051 D76 2.86320 -0.00006 -0.02308 0.00000 -0.02308 2.84012 D77 3.13414 -0.00005 -0.00603 0.00000 -0.00603 3.12811 D78 -0.02053 -0.00022 -0.01380 0.00000 -0.01380 -0.03433 D79 -0.01426 0.00005 0.00173 0.00000 0.00173 -0.01253 D80 3.11426 -0.00012 -0.00604 0.00000 -0.00604 3.10822 D81 3.13772 0.00028 0.01418 0.00000 0.01418 -3.13129 D82 0.00469 -0.00005 0.00045 0.00000 0.00045 0.00515 D83 0.00288 0.00017 0.00648 0.00000 0.00648 0.00936 D84 -3.13015 -0.00016 -0.00724 0.00000 -0.00724 -3.13739 D85 0.01331 -0.00018 -0.00665 0.00000 -0.00665 0.00666 D86 -3.14083 -0.00010 -0.00391 0.00000 -0.00391 3.13845 D87 -3.11523 -0.00001 0.00094 0.00000 0.00094 -3.11430 D88 0.01381 0.00006 0.00368 0.00000 0.00368 0.01750 D89 3.12956 0.00017 0.01155 0.00000 0.01155 3.14112 D90 -0.00076 0.00001 0.00327 0.00000 0.00327 0.00251 D91 0.00050 0.00008 0.00876 0.00000 0.00876 0.00926 D92 -3.12983 -0.00008 0.00047 0.00000 0.00047 -3.12936 D93 -3.14061 0.00002 -0.00363 0.00000 -0.00363 3.13895 D94 -0.00032 0.00003 -0.00074 0.00000 -0.00074 -0.00106 D95 -0.01052 0.00022 0.00489 0.00000 0.00489 -0.00562 D96 3.12977 0.00024 0.00778 0.00000 0.00778 3.13755 D97 0.00933 -0.00027 -0.00972 0.00000 -0.00972 -0.00038 D98 -3.14096 0.00008 0.00419 0.00000 0.00419 -3.13678 D99 -3.13096 -0.00028 -0.01261 0.00000 -0.01261 3.13962 D100 0.00193 0.00006 0.00129 0.00000 0.00129 0.00323 D101 -3.09533 -0.00028 -0.01570 0.00000 -0.01570 -3.11103 D102 0.03204 -0.00031 -0.01280 0.00000 -0.01280 0.01924 D103 0.00658 -0.00003 -0.00790 0.00000 -0.00790 -0.00132 D104 3.13395 -0.00006 -0.00500 0.00000 -0.00500 3.12895 D105 -0.02613 -0.00030 0.00189 0.00000 0.00189 -0.02425 D106 3.08696 0.00045 0.02151 0.00000 0.02151 3.10847 D107 -3.12716 -0.00057 -0.00626 0.00000 -0.00626 -3.13342 D108 -0.01407 0.00018 0.01337 0.00000 0.01337 -0.00070 D109 3.13626 0.00013 0.00613 0.00000 0.00613 -3.14079 D110 0.00177 -0.00008 0.00069 0.00000 0.00069 0.00246 D111 0.00908 0.00016 0.00312 0.00000 0.00312 0.01220 D112 -3.12542 -0.00005 -0.00232 0.00000 -0.00232 -3.12774 D113 -3.13759 -0.00023 -0.00383 0.00000 -0.00383 -3.14142 D114 -0.00381 0.00000 0.00204 0.00000 0.00204 -0.00177 D115 -0.00312 -0.00001 0.00164 0.00000 0.00164 -0.00148 D116 3.13066 0.00022 0.00751 0.00000 0.00751 3.13816 D117 -0.00398 0.00017 0.00343 0.00000 0.00343 -0.00055 D118 3.13249 0.00038 0.00874 0.00000 0.00874 3.14123 D119 -3.13758 -0.00007 -0.00258 0.00000 -0.00258 -3.14016 D120 -0.00111 0.00014 0.00273 0.00000 0.00273 0.00162 D121 3.12581 0.00067 0.00869 0.00000 0.00869 3.13450 D122 0.01296 -0.00028 -0.01130 0.00000 -0.01130 0.00165 D123 -0.01081 0.00047 0.00354 0.00000 0.00354 -0.00727 D124 -3.12366 -0.00048 -0.01645 0.00000 -0.01645 -3.14012 Item Value Threshold Converged? Maximum Force 0.014546 0.000002 NO RMS Force 0.003344 0.000001 NO Maximum Displacement 0.350854 0.000006 NO RMS Displacement 0.066553 0.000004 NO Predicted change in Energy=-3.988612D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003792 7.875768 6.630585 2 9 0 -2.037082 10.798581 2.859706 3 9 0 2.342601 9.517469 -0.057253 4 8 0 1.068590 8.394145 4.422524 5 7 0 1.132132 11.116268 5.112687 6 7 0 2.111217 10.810051 5.992705 7 7 0 2.805831 12.410437 4.557069 8 7 0 -0.505512 7.375325 6.474926 9 7 0 3.789790 4.383223 12.018258 10 6 0 3.087561 11.612160 5.620294 11 6 0 1.571227 12.065098 4.263175 12 6 0 -0.112793 10.386870 5.120424 13 6 0 -0.073831 9.166308 4.164553 14 6 0 -1.363122 8.304698 4.346898 15 6 0 -1.346713 7.084823 3.417712 16 6 0 -1.492452 7.846086 5.774225 17 6 0 -2.215795 7.205855 8.006222 18 6 0 -0.890231 7.012811 7.750466 19 6 0 3.003153 4.832286 11.299033 20 6 0 0.112346 6.461137 8.677351 21 6 0 -0.129573 6.399290 10.052929 22 6 0 0.812044 5.864700 10.914091 23 6 0 2.024165 5.386776 10.408804 24 6 0 2.280271 5.453887 9.037473 25 6 0 1.330451 5.987140 8.183020 26 6 0 0.038922 9.658086 2.727422 27 6 0 1.155307 9.346536 1.957404 28 6 0 1.257513 9.832347 0.665285 29 6 0 0.283501 10.631444 0.093087 30 6 0 -0.835482 10.950620 0.851902 31 6 0 -0.934494 10.461575 2.140401 32 1 0 4.036734 11.628193 6.136286 33 1 0 0.961922 12.462365 3.464025 34 1 0 0.964670 8.014300 5.313045 35 1 0 -2.224803 8.931014 4.106033 36 1 0 -2.763752 6.974644 8.906672 37 1 0 -1.055300 6.790018 10.460443 38 1 0 0.619966 5.822121 11.979953 39 1 0 3.222522 5.086138 8.647965 40 1 0 1.524412 6.036379 7.118738 41 1 0 1.942335 8.734959 2.376398 42 1 0 0.407602 10.991421 -0.920752 43 1 0 -1.632799 11.571886 0.462207 44 1 0 -0.928383 11.056373 4.845528 45 1 0 -0.261992 10.050201 6.145775 46 1 0 -0.449014 6.493720 3.603802 47 1 0 -2.225233 6.458709 3.588096 48 1 0 -1.343999 7.398767 2.372370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867945 0.000000 3 F 8.718158 5.415858 0.000000 4 O 4.661388 4.227163 4.790967 0.000000 5 N 5.469069 3.901380 5.545239 2.808971 0.000000 6 N 5.931292 5.198480 6.190823 3.064171 1.351594 7 N 7.656005 5.378934 5.465877 4.377981 2.187431 8 N 2.552660 5.209050 7.441095 2.779954 4.304907 9 N 9.347601 12.609057 13.201242 9.010416 10.004196 10 C 7.217056 5.877476 6.097313 3.983281 2.080211 11 C 6.639721 4.073534 5.074596 3.708629 1.347127 12 C 4.116320 2.997205 5.795960 2.419438 1.442886 13 C 4.041222 2.867280 4.877100 1.402822 2.481058 14 C 2.844469 2.980841 5.882154 2.434531 3.836359 15 C 3.700548 3.818374 5.621760 2.925347 5.026944 16 C 1.737349 4.184288 7.176857 2.947269 4.245016 17 C 1.721075 6.279032 9.546840 5.004208 5.905293 18 C 2.542827 6.290218 8.813908 4.101250 5.280737 19 C 8.193936 11.498821 12.302540 7.982214 9.014434 20 C 3.987574 7.568253 9.518850 4.770165 5.951221 21 C 4.706757 8.644930 10.865103 6.092331 6.946061 22 C 6.078933 9.865790 11.664292 6.971682 7.831839 23 C 6.763902 10.137566 11.256215 6.767048 7.853130 24 C 6.291259 9.239594 9.961457 5.604555 6.984606 25 C 4.976207 7.926406 9.021628 4.472536 5.981156 26 C 5.260175 2.372344 3.616784 2.351837 3.001815 27 C 6.426499 3.621316 2.344723 2.644123 3.617776 28 C 7.587604 4.074733 1.341128 4.027526 4.630720 29 C 7.819138 3.614861 2.345941 4.936183 5.113866 30 C 6.895612 2.344832 3.602873 4.786481 4.696088 31 C 5.579439 1.358924 4.057138 3.673513 3.678866 32 H 7.993374 6.950933 6.759080 4.712317 3.121944 33 H 6.840384 3.482442 4.793546 4.180971 2.135190 34 H 4.183754 4.773008 5.744416 0.973709 3.112940 35 H 2.844948 2.253082 6.207903 3.351840 4.130097 36 H 2.459719 7.191407 10.625100 6.067075 6.835589 37 H 4.432075 8.648912 11.384492 6.598530 7.218019 38 H 6.779737 10.723990 12.708949 7.995705 8.686175 39 H 7.114693 9.685008 9.807740 5.782446 7.295916 40 H 4.911851 7.314517 8.017623 3.610596 5.475710 41 H 6.580310 4.508645 2.587506 2.250826 3.716765 42 H 8.852547 4.506165 2.581160 5.977737 6.078069 43 H 7.320504 2.551361 4.504916 5.751491 5.429493 44 H 4.196427 2.288922 6.091373 3.354742 2.078625 45 H 3.532798 3.809103 6.748723 2.735427 2.036504 46 H 4.195040 4.648384 5.508130 2.566134 5.113190 47 H 3.445425 4.404593 6.596188 3.910429 5.940466 48 H 4.595089 3.503797 4.897243 3.318809 5.240265 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344784 6.324201 0.000000 9 N 8.968223 11.003349 7.624357 0.000000 10 C 1.317315 1.359068 5.620618 9.679081 0.000000 11 C 2.204088 1.315250 5.585575 11.138875 2.084753 12 C 2.426144 3.595909 3.325403 9.942537 3.463159 13 C 3.289143 4.355559 2.954961 9.974274 4.253913 14 C 4.588737 5.855035 2.475426 10.038936 5.689414 15 C 5.697823 6.848644 3.184112 10.375534 6.709019 16 C 4.671108 6.386705 1.298710 8.881523 5.931570 17 C 5.980594 8.012556 2.301880 7.754401 7.296147 18 C 5.149509 7.279631 1.380734 6.857943 6.443173 19 C 8.042782 10.145018 6.484580 1.156607 8.844314 20 C 5.487792 7.721771 2.463364 5.385441 6.688089 21 C 6.400108 8.657654 3.727745 4.825811 7.561232 22 C 7.096787 9.339892 4.870742 3.504416 8.138524 23 C 6.994385 9.175272 5.082223 2.591311 7.925658 24 C 6.163415 8.291189 4.244898 3.508568 7.088947 25 C 5.354209 7.522168 2.866253 4.830108 6.426185 26 C 4.035282 4.310317 4.421673 11.323111 4.634794 27 C 4.397646 4.343958 5.201154 11.523705 4.720532 28 C 5.483258 4.918315 6.549591 12.845053 5.573951 29 C 6.178830 5.427164 7.207824 13.912011 6.274917 30 C 5.927111 5.396155 6.671583 13.755412 6.210110 31 C 4.923213 4.860903 5.338265 12.523469 5.441546 32 H 2.097042 2.149641 6.231658 9.335318 1.080478 33 H 3.231910 2.144165 6.090719 12.101417 3.144947 34 H 3.097213 4.825702 1.979821 8.131783 4.188755 35 H 5.088357 6.133278 3.314782 10.929823 6.140256 36 H 6.853238 8.915556 3.342690 7.703658 8.157494 37 H 6.793246 9.019273 4.065612 5.629773 7.990207 38 H 7.934130 10.162830 5.829620 3.481333 8.947561 39 H 6.406918 8.399668 4.884743 3.489235 7.195414 40 H 4.939660 6.988047 2.515524 5.645366 5.981481 41 H 4.172793 4.360056 4.963718 10.738537 4.484718 42 H 7.122575 6.145863 8.282873 14.917287 7.095969 43 H 6.721938 6.096925 7.418536 14.650039 6.992087 44 H 3.258198 3.982594 4.047700 10.873828 4.127586 45 H 2.496582 4.184046 2.706031 9.111401 3.733009 46 H 5.558089 6.819844 3.003960 9.655295 6.540033 47 H 6.597054 7.853253 3.483018 10.561997 7.675525 48 H 6.056583 6.863733 4.187431 11.335452 6.923902 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334505 1.550799 0.000000 14 C 4.770536 2.548942 1.561376 0.000000 15 C 5.833722 3.914754 2.551584 1.533542 0.000000 16 C 5.428577 2.964202 2.519229 1.504764 2.480709 17 C 7.208617 4.782186 4.815579 3.914736 4.671657 18 C 6.614043 4.348080 4.261787 3.671086 4.357329 19 C 10.191529 8.873428 8.896762 8.913708 9.279573 20 C 7.281322 5.302244 5.264784 4.932398 5.493782 21 C 8.277400 6.342766 6.506341 6.140930 6.780671 22 C 9.124471 7.407558 7.565821 7.335732 7.895862 23 C 9.087017 7.585149 7.594545 7.532243 7.944907 24 C 8.185644 6.738275 6.562714 6.588090 6.884524 25 C 7.236348 5.551583 5.312927 5.228982 5.574969 26 C 3.240401 2.506113 1.523124 2.533789 3.003026 27 C 3.588892 3.563013 2.532740 3.624582 3.675317 28 C 4.245988 4.693985 3.802757 4.770295 4.680463 29 C 4.593826 5.048860 4.341791 5.120549 5.127304 30 C 4.321006 4.365819 3.838951 4.415236 4.667883 31 C 3.654599 3.092137 2.552577 3.115199 3.633717 32 H 3.127004 4.448756 5.181250 6.588321 7.550785 33 H 1.080609 2.864673 3.525268 4.844738 5.852341 34 H 4.228368 2.612875 1.929933 2.537004 3.130289 35 H 4.925141 2.758458 2.164594 1.092145 2.157139 36 H 8.140443 5.745132 5.875947 4.952004 5.669993 37 H 8.551680 6.507033 6.800608 6.305906 7.054920 38 H 9.971374 8.272062 8.529092 8.267972 8.875484 39 H 8.405893 7.187881 6.900341 7.063034 7.226908 40 H 6.670973 5.059691 4.591083 4.600677 4.800020 41 H 3.845448 3.805527 2.729191 3.872214 3.824280 42 H 5.420323 6.093611 5.424310 6.172688 6.096015 43 H 4.995638 5.041196 4.682366 5.083115 5.380575 44 H 2.757663 1.090408 2.183194 2.830079 4.241093 45 H 3.311296 1.089473 2.177593 2.737741 4.172818 46 H 5.962918 4.191635 2.756435 2.160423 1.090824 47 H 6.804442 4.716024 3.505985 2.174095 1.092176 48 H 5.817931 4.242220 2.819477 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611645 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228846 0.000000 21 C 4.717835 3.031811 2.501269 3.717829 1.398058 22 C 5.971166 4.407064 3.771528 2.452554 2.418330 23 C 6.316180 5.201799 4.266668 1.434707 2.794143 24 C 5.532164 4.934316 3.760148 2.454302 2.417465 25 C 4.150513 3.753983 2.484056 3.720370 1.397432 26 C 3.861536 6.242028 5.752545 10.273633 6.754815 27 C 4.881608 7.248106 6.571915 10.538454 7.387217 28 C 6.132602 8.535320 7.922271 11.879582 8.767535 29 C 6.571724 8.977686 8.550298 12.907361 9.545174 30 C 5.856535 8.192242 7.943521 12.700854 9.071466 31 C 4.511848 6.830029 6.585496 11.448777 7.735056 32 H 6.708749 7.883390 6.941347 8.596894 6.968234 33 H 5.715855 7.639393 7.176467 11.125290 7.994703 34 H 2.505680 4.245249 3.222523 7.079030 3.802279 35 H 2.120441 4.264707 4.329258 9.791340 5.697324 36 H 3.491109 1.079132 2.201897 6.600779 2.930566 37 H 4.823590 2.746429 2.724126 4.583339 2.156613 38 H 6.860744 5.074130 4.646181 2.668897 3.401941 39 H 6.173061 5.871995 4.629505 2.672213 3.400688 40 H 3.766195 4.018015 2.680112 4.594712 2.145605 41 H 4.912543 7.164016 6.314256 9.796408 6.944144 42 H 7.637149 10.045077 9.628277 13.928207 10.617637 43 H 6.489900 8.735803 8.628747 13.577593 9.831270 44 H 3.389188 5.145280 4.979007 9.789993 6.073070 45 H 2.551510 3.920320 3.492199 8.027694 4.407991 46 H 2.761955 4.796869 4.202255 8.596185 5.104614 47 H 2.690900 4.480866 4.406199 9.457263 5.600429 48 H 3.434349 5.704168 5.410988 10.255236 6.538569 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417882 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019427 9.055885 9.010489 7.906686 6.701302 27 C 8.710609 9.615782 9.373408 8.157551 7.076335 28 C 10.091470 10.999032 10.737179 9.503183 8.444364 29 C 10.829599 11.836188 11.702584 10.525979 9.386836 30 C 10.289403 11.394235 11.422273 10.340482 9.114423 31 C 8.930742 10.057797 10.142669 9.109405 7.852630 32 H 7.748524 8.151312 7.826884 7.044438 6.582899 33 H 9.020305 9.952645 9.971072 9.050974 8.020803 34 H 5.125634 6.001316 5.830366 4.707216 3.532695 35 H 6.794497 8.060668 8.386911 7.530285 6.158575 36 H 2.929819 4.248297 5.263257 5.269912 4.273328 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146708 1.083867 2.151699 3.398587 3.866357 39 H 3.864562 3.398808 2.151046 1.083880 2.146605 40 H 3.387750 3.865442 3.390615 2.142933 1.082932 41 H 8.287176 9.077894 8.702676 7.433005 6.453044 42 H 11.907892 12.903889 12.743004 11.547182 10.429437 43 H 10.999881 12.156936 12.270442 11.237313 9.979038 44 H 7.031611 8.173739 8.474191 7.697773 6.475980 45 H 5.349069 6.434968 6.719186 5.995925 4.816089 46 H 6.457724 7.444881 7.324615 6.168876 4.938862 47 H 6.796278 7.952868 8.107311 7.141775 5.829117 48 H 7.839948 8.942197 8.942982 7.832081 6.550499 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439837 2.785402 2.380334 1.389171 0.000000 31 C 1.392022 2.375724 2.716025 2.388276 1.381738 32 H 5.611076 5.565216 6.393824 7.183351 7.219579 33 H 3.042777 3.466366 3.851924 3.895606 3.512722 34 H 3.200702 3.615456 4.999273 5.878895 5.635985 35 H 2.748391 4.026712 4.977718 5.028597 4.074113 36 H 7.296504 8.323294 9.605077 10.016847 9.187270 37 H 8.320022 9.150096 10.514276 11.136922 10.472965 38 H 10.033024 10.637649 12.021235 12.827330 12.339099 39 H 8.129628 8.196827 9.492678 10.610099 10.565896 40 H 5.882780 6.142699 7.491840 8.486122 8.306149 41 H 2.144379 1.081201 2.145028 3.400279 3.866459 42 H 3.901651 3.398307 2.140400 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166306 1.083303 44 H 2.716111 3.950515 4.873481 4.922898 3.996107 45 H 3.453902 4.477313 5.691408 6.104952 5.400439 46 H 3.319539 3.663746 4.763775 5.475624 5.252264 47 H 4.012876 4.735690 5.661606 5.993375 5.440168 48 H 2.672649 3.195706 3.950230 4.277158 3.896931 31 32 33 34 35 31 C 0.000000 32 H 6.483918 0.000000 33 H 3.058027 4.158280 0.000000 34 H 4.434146 4.814096 4.817070 0.000000 35 H 2.805570 7.113617 4.799774 3.531286 0.000000 36 H 7.828620 8.693512 8.580101 5.281682 5.211908 37 H 9.094945 8.248338 9.230091 5.663467 6.806624 38 H 10.988979 8.918139 10.804203 7.026531 8.930652 39 H 9.408746 7.054782 9.294745 4.979329 8.067563 40 H 7.100170 6.208491 7.413948 2.736057 5.613547 41 H 3.363486 5.185949 4.004709 3.177904 4.516095 42 H 3.384171 7.961021 4.658026 6.930642 6.036837 43 H 2.129966 8.021343 4.066501 6.552396 4.538958 44 H 2.769754 5.161920 2.731047 3.613369 2.597058 45 H 4.082218 4.579213 3.808974 2.518538 3.043970 46 H 4.256890 7.273116 6.134737 2.689271 3.057134 47 H 4.448006 8.510527 6.798326 3.945985 2.525975 48 H 3.098757 7.810723 5.670009 3.788985 2.475719 36 37 38 39 40 36 H 0.000000 37 H 2.316700 0.000000 38 H 4.714119 2.460132 0.000000 39 H 6.282425 4.948540 4.291517 0.000000 40 H 4.739767 4.288342 4.949277 2.474888 0.000000 41 H 8.239565 8.838575 10.122330 7.367858 5.472366 42 H 11.080173 12.219798 13.899458 11.591224 9.509632 43 H 9.681047 11.097950 13.068788 11.517191 9.215162 44 H 6.043342 7.053025 8.983028 8.205623 6.031918 45 H 4.831191 5.465757 7.258936 6.560847 4.499852 46 H 5.806008 6.889768 8.470754 6.395705 4.056889 47 H 5.370609 6.979088 8.883900 7.560706 5.167557 48 H 6.700200 8.116086 9.932202 8.098424 5.710683 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441462 5.919380 4.469391 0.000000 45 H 4.560386 7.160311 6.041322 1.774007 0.000000 46 H 3.499746 6.436979 6.087589 4.752840 4.375519 47 H 4.900832 6.914261 6.022186 4.939785 4.826474 48 H 3.547593 5.178795 4.598591 4.434787 4.737027 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338055 0.0735403 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1356801316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0945735404 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= 0.003803 -0.000124 -0.000039 Rot= 1.000000 0.000001 0.000062 -0.000078 Ang= 0.01 deg. B after Tr= -0.037020 0.031968 -0.044831 Rot= 0.999999 -0.001267 -0.000446 0.000993 Ang= -0.19 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RCAM-B3LYP) = -1794.79827040 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000235 -0.000000170 2 9 0.000000160 -0.000000134 -0.000000118 3 9 0.000000360 0.000000347 0.000000197 4 8 0.000000257 0.000000199 -0.000000051 5 7 -0.000000231 0.000000133 -0.000000061 6 7 -0.000000056 0.000000093 0.000000258 7 7 -0.000000258 0.000000163 0.000000372 8 7 0.000000144 -0.000000199 -0.000000434 9 7 -0.000000085 0.000000068 0.000000207 10 6 -0.000000342 0.000000369 0.000000371 11 6 -0.000000275 0.000000063 0.000000240 12 6 -0.000000279 0.000000051 0.000000031 13 6 -0.000000098 0.000000107 0.000000072 14 6 -0.000000043 -0.000000343 -0.000000138 15 6 0.000000341 -0.000000065 -0.000000239 16 6 0.000000191 -0.000000063 -0.000000163 17 6 -0.000000122 -0.000000377 -0.000000309 18 6 -0.000000197 -0.000000016 0.000000056 19 6 -0.000000392 0.000000211 -0.000000117 20 6 -0.000000008 -0.000000160 -0.000000074 21 6 -0.000000148 -0.000000188 -0.000000054 22 6 -0.000000048 -0.000000217 -0.000000078 23 6 -0.000000058 -0.000000018 0.000000033 24 6 -0.000000043 0.000000081 0.000000271 25 6 0.000000026 -0.000000020 0.000000138 26 6 0.000000133 0.000000051 -0.000000026 27 6 0.000000195 0.000000190 0.000000099 28 6 0.000000357 0.000000081 0.000000090 29 6 0.000000198 0.000000236 0.000000067 30 6 0.000000172 0.000000003 -0.000000012 31 6 -0.000000053 -0.000000092 0.000000039 32 1 -0.000000311 0.000000275 0.000000380 33 1 -0.000000187 0.000000061 0.000000074 34 1 0.000000005 0.000000035 0.000000048 35 1 -0.000000007 -0.000000123 -0.000000227 36 1 -0.000000150 -0.000000382 -0.000000316 37 1 -0.000000274 -0.000000254 -0.000000169 38 1 -0.000000281 -0.000000145 -0.000000091 39 1 -0.000000018 0.000000172 0.000000134 40 1 0.000000092 0.000000056 -0.000000031 41 1 0.000000277 0.000000203 0.000000170 42 1 0.000000287 0.000000197 0.000000031 43 1 0.000000109 -0.000000022 -0.000000091 44 1 -0.000000119 -0.000000074 -0.000000000 45 1 -0.000000183 -0.000000110 0.000000069 46 1 0.000000306 -0.000000034 -0.000000090 47 1 0.000000363 -0.000000096 -0.000000262 48 1 0.000000387 -0.000000080 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000434 RMS 0.000000192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000056 Search for a local minimum. Step number 236 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 223 224 225 226 227 228 229 230 231 232 234 233 235 236 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00002 0.00054 0.00097 0.00122 Eigenvalues --- 0.00198 0.00375 0.00394 0.00405 0.00641 Eigenvalues --- 0.00802 0.00884 0.01393 0.01425 0.01563 Eigenvalues --- 0.01655 0.01691 0.01773 0.01894 0.01922 Eigenvalues --- 0.01950 0.02066 0.02133 0.02184 0.02201 Eigenvalues --- 0.02228 0.02289 0.02324 0.02401 0.02585 Eigenvalues --- 0.02776 0.03014 0.03365 0.03632 0.03693 Eigenvalues --- 0.03957 0.04279 0.04533 0.04617 0.04876 Eigenvalues --- 0.05040 0.05436 0.05491 0.05639 0.06129 Eigenvalues --- 0.07119 0.07643 0.08095 0.08552 0.09844 Eigenvalues --- 0.10247 0.11559 0.12112 0.12426 0.12876 Eigenvalues --- 0.13596 0.13756 0.14386 0.14620 0.14951 Eigenvalues --- 0.15301 0.15383 0.15572 0.15613 0.15920 Eigenvalues --- 0.16397 0.16605 0.17043 0.17309 0.17960 Eigenvalues --- 0.19000 0.19475 0.20042 0.20749 0.20848 Eigenvalues --- 0.21310 0.22075 0.22175 0.22375 0.22665 Eigenvalues --- 0.23036 0.23503 0.24149 0.25039 0.25166 Eigenvalues --- 0.26197 0.26881 0.27246 0.27710 0.28253 Eigenvalues --- 0.29183 0.30640 0.31225 0.31860 0.32300 Eigenvalues --- 0.32901 0.33066 0.33530 0.34293 0.34489 Eigenvalues --- 0.34652 0.34995 0.35174 0.35384 0.35543 Eigenvalues --- 0.35609 0.35744 0.36027 0.36230 0.36640 Eigenvalues --- 0.36729 0.36903 0.37746 0.38418 0.39142 Eigenvalues --- 0.39551 0.40840 0.41129 0.41907 0.42538 Eigenvalues --- 0.43446 0.44328 0.45352 0.45741 0.46029 Eigenvalues --- 0.47717 0.48041 0.48209 0.49953 0.50293 Eigenvalues --- 0.51160 0.51709 0.52172 0.55596 0.58713 Eigenvalues --- 0.61637 0.88841 1.15682 RFO step: Lambda=-2.19722457D-07 EMin= 7.38472083D-09 Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.238 Iteration 1 RMS(Cart)= 0.05395051 RMS(Int)= 0.00094254 Iteration 2 RMS(Cart)= 0.00151008 RMS(Int)= 0.00001963 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00001961 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 -0.00122 -0.00123 3.28189 R2 3.25236 -0.00000 0.00000 0.00873 0.00874 3.26111 R3 2.56799 -0.00000 0.00000 -0.00721 -0.00721 2.56078 R4 2.53436 -0.00000 0.00000 -0.00283 -0.00283 2.53154 R5 2.65095 0.00000 0.00000 -0.00255 -0.00255 2.64840 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55414 0.00000 0.00000 -0.00060 -0.00059 2.55355 R8 2.54570 -0.00000 0.00000 0.00400 0.00401 2.54971 R9 2.72666 -0.00000 0.00000 -0.00268 -0.00268 2.72398 R10 2.48936 -0.00000 0.00000 0.00274 0.00274 2.49210 R11 2.56827 -0.00000 0.00000 -0.00968 -0.00969 2.55858 R12 2.48546 0.00000 0.00000 0.00276 0.00276 2.48822 R13 2.45421 -0.00000 0.00000 0.00675 0.00674 2.46095 R14 2.60921 0.00000 0.00000 -0.00176 -0.00176 2.60745 R15 2.18567 0.00000 0.00000 0.00037 0.00037 2.18604 R16 2.04181 0.00000 0.00000 -0.00071 -0.00071 2.04110 R17 2.04206 0.00000 0.00000 0.00423 0.00423 2.04629 R18 2.93059 0.00000 0.00000 0.00754 0.00754 2.93813 R19 2.06057 -0.00000 0.00000 -0.00055 -0.00055 2.06003 R20 2.05881 0.00000 0.00000 0.00284 0.00284 2.06164 R21 2.95057 0.00000 0.00000 -0.00298 -0.00298 2.94759 R22 2.87829 -0.00000 0.00000 0.00363 0.00363 2.88192 R23 2.89797 -0.00000 0.00000 0.00173 0.00173 2.89970 R24 2.84359 -0.00000 0.00000 -0.00239 -0.00239 2.84120 R25 2.06385 0.00000 0.00000 0.00160 0.00160 2.06546 R26 2.06136 -0.00000 0.00000 -0.00059 -0.00059 2.06077 R27 2.06391 -0.00000 0.00000 0.00093 0.00093 2.06484 R28 2.06258 -0.00000 0.00000 -0.00286 -0.00286 2.05972 R29 2.57710 0.00000 0.00000 0.00255 0.00256 2.57966 R30 2.03926 -0.00000 0.00000 0.00261 0.00261 2.04187 R31 2.78286 0.00000 0.00000 0.00009 0.00009 2.78294 R32 2.71120 -0.00000 0.00000 0.00648 0.00648 2.71768 R33 2.64195 0.00000 0.00000 -0.00271 -0.00271 2.63923 R34 2.64076 -0.00000 0.00000 0.00124 0.00123 2.64200 R35 2.61441 0.00000 0.00000 -0.00048 -0.00048 2.61393 R36 2.04903 0.00000 0.00000 -0.00135 -0.00135 2.04768 R37 2.64086 -0.00000 0.00000 -0.00020 -0.00020 2.64067 R38 2.04821 -0.00000 0.00000 0.00124 0.00124 2.04945 R39 2.63929 -0.00000 0.00000 0.00352 0.00352 2.64282 R40 2.61617 -0.00000 0.00000 -0.00000 -0.00001 2.61616 R41 2.04824 -0.00000 0.00000 0.00153 0.00153 2.04977 R42 2.04644 0.00000 0.00000 0.00096 0.00096 2.04741 R43 2.62958 0.00000 0.00000 0.00041 0.00042 2.63000 R44 2.63054 -0.00000 0.00000 0.00135 0.00136 2.63190 R45 2.61577 0.00000 0.00000 0.00203 0.00202 2.61779 R46 2.04317 0.00000 0.00000 -0.00123 -0.00123 2.04195 R47 2.61484 0.00000 0.00000 0.00152 0.00151 2.61635 R48 2.62515 0.00000 0.00000 -0.00204 -0.00205 2.62311 R49 2.04654 0.00000 0.00000 0.00032 0.00032 2.04686 R50 2.61111 0.00000 0.00000 0.00258 0.00258 2.61369 R51 2.04715 0.00000 0.00000 0.00047 0.00047 2.04762 A1 1.55983 -0.00000 0.00000 -0.00293 -0.00291 1.55693 A2 1.87129 -0.00000 0.00000 -0.00985 -0.00985 1.86144 A3 1.91139 0.00000 0.00000 -0.00249 -0.00250 1.90889 A4 2.10248 0.00000 0.00000 0.00365 0.00360 2.10609 A5 2.26616 -0.00000 0.00000 -0.00004 -0.00008 2.26607 A6 1.78736 -0.00000 0.00000 0.00084 0.00085 1.78821 A7 1.78766 0.00000 0.00000 0.00180 0.00181 1.78947 A8 1.96260 -0.00000 0.00000 0.00286 0.00285 1.96545 A9 2.00995 -0.00000 0.00000 0.00117 0.00116 2.01111 A10 2.12365 -0.00000 0.00000 -0.00590 -0.00591 2.11774 A11 2.14956 0.00000 0.00000 0.00477 0.00476 2.15433 A12 1.92835 -0.00000 0.00000 -0.00130 -0.00131 1.92705 A13 2.14303 0.00000 0.00000 -0.00825 -0.00827 2.13475 A14 2.21180 0.00000 0.00000 0.00954 0.00951 2.22131 A15 1.95291 -0.00000 0.00000 -0.00444 -0.00446 1.94845 A16 1.91093 0.00000 0.00000 0.00572 0.00572 1.91665 A17 1.85398 0.00000 0.00000 -0.00405 -0.00408 1.84991 A18 1.92479 0.00000 0.00000 0.00698 0.00698 1.93177 A19 1.91805 0.00000 0.00000 -0.00319 -0.00322 1.91484 A20 1.90135 -0.00000 0.00000 -0.00138 -0.00137 1.89998 A21 1.91807 -0.00000 0.00000 0.00877 0.00878 1.92685 A22 1.92542 0.00000 0.00000 -0.00122 -0.00122 1.92421 A23 1.86601 -0.00000 0.00000 0.00201 0.00201 1.86803 A24 1.91940 0.00000 0.00000 -0.00273 -0.00274 1.91666 A25 1.90637 0.00000 0.00000 -0.00414 -0.00416 1.90221 A26 1.92782 -0.00000 0.00000 -0.00252 -0.00253 1.92529 A27 1.93838 0.00000 0.00000 0.00618 0.00616 1.94454 A28 1.92829 -0.00000 0.00000 0.00632 0.00629 1.93458 A29 1.88523 -0.00000 0.00000 -0.01174 -0.01175 1.87348 A30 1.91050 -0.00000 0.00000 0.00040 0.00036 1.91086 A31 1.90815 0.00000 0.00000 0.00752 0.00755 1.91570 A32 1.89248 0.00000 0.00000 -0.00914 -0.00913 1.88334 A33 1.91398 -0.00000 0.00000 -0.00543 -0.00544 1.90854 A34 1.93145 -0.00000 0.00000 0.00193 0.00194 1.93339 A35 1.93000 0.00000 0.00000 -0.00384 -0.00385 1.92615 A36 1.90149 0.00000 0.00000 0.00325 0.00325 1.90475 A37 1.89358 -0.00000 0.00000 -0.00027 -0.00030 1.89328 A38 1.89263 0.00000 0.00000 0.00452 0.00452 1.89715 A39 1.98376 0.00000 0.00000 0.00085 0.00084 1.98460 A40 2.13780 0.00000 0.00000 0.00335 0.00335 2.14115 A41 2.16148 -0.00000 0.00000 -0.00416 -0.00415 2.15733 A42 1.92862 0.00000 0.00000 0.00349 0.00344 1.93206 A43 2.11514 -0.00000 0.00000 0.00566 0.00556 2.12070 A44 2.23918 0.00000 0.00000 -0.00962 -0.00971 2.22947 A45 1.98988 0.00000 0.00000 -0.00421 -0.00419 1.98568 A46 2.08302 -0.00000 0.00000 0.00020 0.00019 2.08321 A47 2.21023 0.00000 0.00000 0.00400 0.00399 2.21422 A48 2.11537 0.00000 0.00000 0.00329 0.00329 2.11866 A49 2.09193 -0.00000 0.00000 -0.00335 -0.00335 2.08858 A50 2.07588 -0.00000 0.00000 0.00006 0.00005 2.07593 A51 2.10804 -0.00000 0.00000 0.00148 0.00147 2.10951 A52 2.09622 0.00000 0.00000 -0.00246 -0.00248 2.09374 A53 2.07874 0.00000 0.00000 0.00118 0.00116 2.07989 A54 2.09142 0.00000 0.00000 -0.00083 -0.00082 2.09060 A55 2.10213 -0.00000 0.00000 0.00253 0.00251 2.10464 A56 2.08959 0.00000 0.00000 -0.00163 -0.00165 2.08795 A57 2.09402 0.00000 0.00000 -0.00011 -0.00014 2.09388 A58 2.09750 -0.00000 0.00000 -0.00053 -0.00055 2.09695 A59 2.09166 0.00000 0.00000 0.00061 0.00060 2.09226 A60 2.09290 0.00000 0.00000 -0.00165 -0.00165 2.09125 A61 2.08973 0.00000 0.00000 0.00071 0.00071 2.09045 A62 2.10055 -0.00000 0.00000 0.00093 0.00093 2.10149 A63 2.10640 0.00000 0.00000 0.00039 0.00038 2.10678 A64 2.08099 -0.00000 0.00000 -0.00181 -0.00180 2.07919 A65 2.09578 -0.00000 0.00000 0.00140 0.00140 2.09718 A66 2.10508 -0.00000 0.00000 -0.00022 -0.00027 2.10481 A67 2.13234 -0.00000 0.00000 -0.00042 -0.00047 2.13188 A68 2.04530 0.00000 0.00000 0.00107 0.00106 2.04636 A69 2.09118 -0.00000 0.00000 0.00075 0.00076 2.09194 A70 2.09001 0.00000 0.00000 -0.00389 -0.00390 2.08611 A71 2.10194 0.00000 0.00000 0.00319 0.00318 2.10512 A72 2.07174 0.00000 0.00000 0.00234 0.00234 2.07408 A73 2.07411 0.00000 0.00000 -0.00073 -0.00073 2.07338 A74 2.13734 -0.00000 0.00000 -0.00161 -0.00162 2.13572 A75 2.06441 0.00000 0.00000 0.00036 0.00035 2.06476 A76 2.09257 0.00000 0.00000 -0.00210 -0.00209 2.09048 A77 2.12621 -0.00000 0.00000 0.00174 0.00174 2.12795 A78 2.07805 0.00000 0.00000 0.00239 0.00239 2.08044 A79 2.12719 -0.00000 0.00000 0.00165 0.00164 2.12883 A80 2.07795 0.00000 0.00000 -0.00403 -0.00404 2.07392 A81 2.07980 -0.00000 0.00000 0.00190 0.00184 2.08164 A82 2.05327 0.00000 0.00000 0.00092 0.00087 2.05414 A83 2.15009 -0.00000 0.00000 -0.00295 -0.00297 2.14712 A84 3.13950 0.00000 0.00000 0.00360 0.00360 3.14310 A85 3.14453 0.00000 0.00000 -0.00302 -0.00302 3.14151 D1 -0.00088 -0.00000 0.00000 0.00524 0.00524 0.00436 D2 3.12333 -0.00000 0.00000 0.00749 0.00750 3.13083 D3 0.00786 0.00000 0.00000 -0.00611 -0.00613 0.00173 D4 -3.11158 0.00000 0.00000 0.01509 0.01523 -3.09634 D5 1.15827 0.00000 0.00000 0.04743 0.04742 1.20569 D6 -0.96102 -0.00000 0.00000 0.04588 0.04588 -0.91514 D7 -3.05788 0.00000 0.00000 0.04840 0.04841 -3.00947 D8 0.00897 0.00000 0.00000 -0.00066 -0.00067 0.00830 D9 3.07335 0.00000 0.00000 0.01290 0.01289 3.08624 D10 -0.01111 -0.00000 0.00000 0.00142 0.00141 -0.00970 D11 3.13155 -0.00000 0.00000 0.01212 0.01206 -3.13958 D12 -3.06600 -0.00000 0.00000 -0.01401 -0.01398 -3.07998 D13 0.07666 -0.00000 0.00000 -0.00331 -0.00334 0.07333 D14 -1.59050 -0.00000 0.00000 -0.05343 -0.05344 -1.64394 D15 2.55322 -0.00000 0.00000 -0.06332 -0.06333 2.48989 D16 0.50267 -0.00000 0.00000 -0.06239 -0.06239 0.44028 D17 1.45626 -0.00000 0.00000 -0.03684 -0.03684 1.41942 D18 -0.68321 -0.00000 0.00000 -0.04673 -0.04673 -0.72994 D19 -2.73376 -0.00000 0.00000 -0.04580 -0.04578 -2.77954 D20 -0.00429 -0.00000 0.00000 -0.00028 -0.00026 -0.00455 D21 3.13073 0.00000 0.00000 0.00641 0.00639 3.13712 D22 -0.00208 0.00000 0.00000 0.00107 0.00106 -0.00102 D23 -3.13699 -0.00000 0.00000 -0.00568 -0.00571 3.14049 D24 0.00781 -0.00000 0.00000 -0.00144 -0.00143 0.00638 D25 -3.13491 0.00000 0.00000 -0.01267 -0.01275 3.13553 D26 -0.00636 0.00000 0.00000 -0.00286 -0.00288 -0.00923 D27 -3.13030 0.00000 0.00000 -0.00523 -0.00524 -3.13554 D28 0.01277 0.00000 0.00000 -0.00209 -0.00208 0.01069 D29 -3.13988 -0.00000 0.00000 -0.00325 -0.00322 3.14008 D30 0.88829 -0.00000 0.00000 -0.02744 -0.02744 0.86085 D31 3.01118 0.00000 0.00000 -0.02503 -0.02503 2.98615 D32 -1.15368 0.00000 0.00000 -0.03251 -0.03249 -1.18617 D33 3.01985 -0.00000 0.00000 -0.01826 -0.01826 3.00159 D34 -1.14045 0.00000 0.00000 -0.01585 -0.01585 -1.15630 D35 0.97788 -0.00000 0.00000 -0.02332 -0.02331 0.95457 D36 -1.16693 -0.00000 0.00000 -0.01759 -0.01760 -1.18452 D37 0.95596 0.00000 0.00000 -0.01518 -0.01519 0.94077 D38 3.07429 0.00000 0.00000 -0.02265 -0.02265 3.05164 D39 -1.01743 0.00000 0.00000 -0.01022 -0.01024 -1.02768 D40 1.10609 -0.00000 0.00000 -0.00121 -0.00120 1.10488 D41 -3.10976 0.00000 0.00000 -0.01572 -0.01571 -3.12547 D42 -3.13593 -0.00000 0.00000 -0.01860 -0.01862 3.12864 D43 -1.01240 -0.00000 0.00000 -0.00960 -0.00958 -1.02199 D44 1.05493 -0.00000 0.00000 -0.02410 -0.02409 1.03084 D45 1.04181 -0.00000 0.00000 -0.01005 -0.01007 1.03173 D46 -3.11786 -0.00000 0.00000 -0.00104 -0.00103 -3.11889 D47 -1.05052 -0.00000 0.00000 -0.01555 -0.01554 -1.06606 D48 -0.03146 0.00000 0.00000 -0.00457 -0.00457 -0.03603 D49 -3.13955 0.00000 0.00000 -0.01995 -0.01994 3.12370 D50 2.04319 0.00000 0.00000 0.00476 0.00475 2.04794 D51 -1.06490 -0.00000 0.00000 -0.01062 -0.01062 -1.07552 D52 -2.12678 0.00000 0.00000 -0.00289 -0.00289 -2.12967 D53 1.04832 -0.00000 0.00000 -0.01826 -0.01826 1.03006 D54 0.99090 0.00000 0.00000 0.03225 0.03225 1.02315 D55 3.08909 0.00000 0.00000 0.03401 0.03401 3.12309 D56 -1.09657 0.00000 0.00000 0.03843 0.03841 -1.05815 D57 -1.14298 0.00000 0.00000 0.01993 0.01994 -1.12305 D58 0.95521 0.00000 0.00000 0.02169 0.02169 0.97690 D59 3.05274 0.00000 0.00000 0.02611 0.02610 3.07884 D60 3.06953 -0.00000 0.00000 0.02633 0.02635 3.09588 D61 -1.11546 -0.00000 0.00000 0.02809 0.02810 -1.08736 D62 0.98207 -0.00000 0.00000 0.03250 0.03251 1.01457 D63 2.39223 -0.00000 0.00000 -0.04604 -0.04604 2.34619 D64 -0.76854 -0.00000 0.00000 -0.04349 -0.04350 -0.81204 D65 -1.75106 -0.00000 0.00000 -0.03385 -0.03385 -1.78491 D66 1.37136 -0.00000 0.00000 -0.03131 -0.03131 1.34005 D67 0.32932 -0.00000 0.00000 -0.02993 -0.02993 0.29939 D68 -2.83145 -0.00000 0.00000 -0.02739 -0.02739 -2.85884 D69 -0.01316 -0.00000 0.00000 0.00597 0.00597 -0.00719 D70 3.14046 0.00000 0.00000 0.00726 0.00724 -3.13549 D71 3.10428 -0.00000 0.00000 -0.01688 -0.01680 3.08748 D72 -0.02529 0.00000 0.00000 -0.01559 -0.01553 -0.04082 D73 2.85368 0.00000 0.00000 0.02842 0.02841 2.88209 D74 -0.28888 0.00000 0.00000 0.02348 0.02347 -0.26541 D75 -0.30051 -0.00000 0.00000 0.02704 0.02704 -0.27347 D76 2.84012 -0.00000 0.00000 0.02210 0.02211 2.86222 D77 3.12811 -0.00000 0.00000 0.00106 0.00105 3.12916 D78 -0.03433 -0.00000 0.00000 0.01184 0.01182 -0.02250 D79 -0.01253 -0.00000 0.00000 0.00596 0.00596 -0.00657 D80 3.10822 0.00000 0.00000 0.01673 0.01673 3.12495 D81 -3.13129 0.00000 0.00000 -0.00455 -0.00457 -3.13586 D82 0.00515 0.00000 0.00000 -0.00754 -0.00755 -0.00241 D83 0.00936 -0.00000 0.00000 -0.00938 -0.00938 -0.00002 D84 -3.13739 -0.00000 0.00000 -0.01237 -0.01237 3.13343 D85 0.00666 0.00000 0.00000 -0.00082 -0.00082 0.00584 D86 3.13845 -0.00000 0.00000 0.00739 0.00740 -3.13733 D87 -3.11430 -0.00000 0.00000 -0.01145 -0.01146 -3.12576 D88 0.01750 -0.00000 0.00000 -0.00324 -0.00324 0.01426 D89 3.14112 0.00000 0.00000 -0.01341 -0.01341 3.12770 D90 0.00251 -0.00000 0.00000 -0.00104 -0.00104 0.00147 D91 0.00926 0.00000 0.00000 -0.02158 -0.02158 -0.01232 D92 -3.12936 0.00000 0.00000 -0.00921 -0.00920 -3.13856 D93 3.13895 -0.00000 0.00000 0.01007 0.01007 -3.13416 D94 -0.00106 0.00000 0.00000 0.01279 0.01279 0.01173 D95 -0.00562 -0.00000 0.00000 -0.00233 -0.00233 -0.00796 D96 3.13755 0.00000 0.00000 0.00039 0.00039 3.13794 D97 -0.00038 0.00000 0.00000 0.00762 0.00761 0.00723 D98 -3.13678 0.00000 0.00000 0.01064 0.01064 -3.12614 D99 3.13962 -0.00000 0.00000 0.00488 0.00488 -3.13869 D100 0.00323 -0.00000 0.00000 0.00790 0.00790 0.01113 D101 -3.11103 -0.00000 0.00000 -0.01681 -0.01681 -3.12784 D102 0.01924 -0.00000 0.00000 -0.01103 -0.01104 0.00820 D103 -0.00132 -0.00000 0.00000 -0.00221 -0.00220 -0.00352 D104 3.12895 -0.00000 0.00000 0.00358 0.00357 3.13252 D105 -0.02425 0.00000 0.00000 0.03160 0.03161 0.00736 D106 3.10847 0.00000 0.00000 0.01396 0.01396 3.12243 D107 -3.13342 0.00000 0.00000 0.01674 0.01675 -3.11667 D108 -0.00070 0.00000 0.00000 -0.00090 -0.00090 -0.00160 D109 -3.14079 -0.00000 0.00000 -0.00316 -0.00316 3.13924 D110 0.00246 0.00000 0.00000 -0.00069 -0.00069 0.00177 D111 0.01220 -0.00000 0.00000 -0.00894 -0.00895 0.00325 D112 -3.12774 0.00000 0.00000 -0.00647 -0.00647 -3.13421 D113 -3.14142 0.00000 0.00000 0.00906 0.00905 -3.13237 D114 -0.00177 0.00000 0.00000 0.00922 0.00921 0.00744 D115 -0.00148 -0.00000 0.00000 0.00659 0.00658 0.00510 D116 3.13816 -0.00000 0.00000 0.00674 0.00674 -3.13828 D117 -0.00055 0.00000 0.00000 -0.00941 -0.00941 -0.00996 D118 3.14123 -0.00000 0.00000 -0.00800 -0.00799 3.13323 D119 -3.14016 -0.00000 0.00000 -0.00956 -0.00957 3.13346 D120 0.00162 -0.00000 0.00000 -0.00815 -0.00815 -0.00653 D121 3.13450 -0.00000 0.00000 -0.01055 -0.01054 3.12396 D122 0.00165 -0.00000 0.00000 0.00684 0.00684 0.00849 D123 -0.00727 -0.00000 0.00000 -0.01192 -0.01191 -0.01918 D124 -3.14012 0.00000 0.00000 0.00547 0.00547 -3.13465 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.236537 0.000006 NO RMS Displacement 0.054195 0.000004 NO Predicted change in Energy=-5.092208D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.981590 7.958564 6.656214 2 9 0 -2.045106 10.778361 2.829699 3 9 0 2.349759 9.501002 -0.061783 4 8 0 1.083174 8.435471 4.440901 5 7 0 1.117638 11.156315 5.113227 6 7 0 2.048700 10.909502 6.060943 7 7 0 2.818218 12.427147 4.578054 8 7 0 -0.499451 7.375484 6.483376 9 7 0 3.795729 4.300507 11.978917 10 6 0 3.041947 11.696378 5.695676 11 6 0 1.601284 12.059413 4.235178 12 6 0 -0.129565 10.433690 5.101940 13 6 0 -0.064439 9.192249 4.168154 14 6 0 -1.343769 8.320276 4.357739 15 6 0 -1.326008 7.092109 3.438043 16 6 0 -1.480347 7.874481 5.787119 17 6 0 -2.194660 7.278873 8.033461 18 6 0 -0.878236 7.036003 7.766002 19 6 0 3.003431 4.757946 11.270958 20 6 0 0.117118 6.455347 8.682991 21 6 0 -0.117383 6.379347 10.057685 22 6 0 0.818983 5.818469 10.907369 23 6 0 2.019786 5.326343 10.389143 24 6 0 2.269751 5.404716 9.015378 25 6 0 1.321778 5.961219 8.173806 26 6 0 0.045013 9.664204 2.722111 27 6 0 1.167853 9.356472 1.959578 28 6 0 1.258627 9.806854 0.652708 29 6 0 0.264234 10.565977 0.059582 30 6 0 -0.856824 10.886313 0.812843 31 6 0 -0.947419 10.430195 2.115428 32 1 0 3.960952 11.740434 6.261457 33 1 0 1.024337 12.410025 3.388559 34 1 0 0.952240 8.036854 5.319577 35 1 0 -2.205073 8.949027 4.118031 36 1 0 -2.736750 7.057737 8.941615 37 1 0 -1.038738 6.771285 10.471994 38 1 0 0.630501 5.758210 11.973688 39 1 0 3.203864 5.025281 8.615363 40 1 0 1.503605 6.011690 7.106923 41 1 0 1.964229 8.771270 2.396517 42 1 0 0.377433 10.893467 -0.966652 43 1 0 -1.666799 11.483308 0.410813 44 1 0 -0.939418 11.098955 4.802073 45 1 0 -0.299880 10.112024 6.130410 46 1 0 -0.439466 6.493896 3.651121 47 1 0 -2.217289 6.479216 3.592661 48 1 0 -1.291333 7.401104 2.393376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844633 0.000000 3 F 8.714005 5.413608 0.000000 4 O 4.653747 4.227439 4.797266 0.000000 5 N 5.423107 3.919221 5.571257 2.802892 0.000000 6 N 5.862270 5.217028 6.289856 3.110885 1.351281 7 N 7.610831 5.424680 5.505439 4.354614 2.189382 8 N 2.555557 5.226660 7.448150 2.792844 4.334394 9 N 9.361870 12.640654 13.195243 9.015407 10.065385 10 C 7.153802 5.910557 6.200575 4.005593 2.081797 11 C 6.609169 4.112496 5.056634 3.666568 1.349248 12 C 4.083633 2.991851 5.803532 2.429113 1.441468 13 C 4.027678 2.868842 4.880169 1.401471 2.479521 14 C 2.845396 2.978081 5.879493 2.431098 3.830457 15 C 3.721333 3.804687 5.618079 2.935048 5.029455 16 C 1.736700 4.183038 7.178088 2.949348 4.239587 17 C 1.725702 6.272792 9.545815 4.998840 5.876533 18 C 2.550853 6.303484 8.818752 4.106329 5.291285 19 C 8.207332 11.532041 12.302637 7.991323 9.078160 20 C 3.996183 7.591093 9.525323 4.780113 5.986932 21 C 4.718858 8.678204 10.873600 6.100594 6.985154 22 C 6.090705 9.902135 11.671616 6.980953 7.883773 23 C 6.773265 10.168237 11.258709 6.776836 7.914401 24 C 6.297967 9.260490 9.958957 5.614203 7.045214 25 C 4.981110 7.943566 9.022845 4.484800 6.033062 26 C 5.248495 2.370974 3.617811 2.354103 3.015685 27 C 6.421091 3.619666 2.345995 2.648089 3.631454 28 C 7.578766 4.074036 1.339631 4.032602 4.662312 29 C 7.800611 3.612714 2.344848 4.940210 5.159081 30 C 6.872505 2.343368 3.600865 4.788843 4.739694 31 C 5.555677 1.355108 4.058944 3.675603 3.711941 32 H 7.915634 6.983929 6.898866 4.745399 3.121547 33 H 6.822061 3.520813 4.703617 4.111929 2.134238 34 H 4.155448 4.764392 5.749419 0.973710 3.130651 35 H 2.833084 2.243179 6.206610 3.343733 4.111318 36 H 2.468703 7.188667 10.625596 6.061881 6.805234 37 H 4.443477 8.687583 11.397093 6.606520 7.252229 38 H 6.794431 10.769091 12.720727 8.007217 8.743155 39 H 7.120552 9.701728 9.800737 5.792483 7.362532 40 H 4.910238 7.321827 8.017583 3.627555 5.530910 41 H 6.577738 4.504534 2.593141 2.251339 3.712906 42 H 8.832031 4.504911 2.578335 5.981759 6.130409 43 H 7.290920 2.547759 4.503955 5.752675 5.474733 44 H 4.179756 2.283765 6.085165 3.363848 2.081247 45 H 3.479286 3.792692 6.762927 2.752837 2.033362 46 H 4.199789 4.648597 5.532461 2.590733 5.128399 47 H 3.486830 4.369715 6.583622 3.929312 5.942147 48 H 4.619472 3.487753 4.867744 3.301599 5.225164 6 7 8 9 10 6 N 0.000000 7 N 2.257070 0.000000 8 N 4.377306 6.336914 0.000000 9 N 9.041755 11.034971 7.622665 0.000000 10 C 1.318762 1.353941 5.641994 9.733767 0.000000 11 C 2.203610 1.316708 5.604166 11.179522 2.083353 12 C 2.427123 3.596909 3.376063 10.015822 3.464880 13 C 3.316167 4.352274 2.974916 9.991900 4.272425 14 C 4.594980 5.851244 2.474638 10.032713 5.694089 15 C 5.730685 6.851048 3.168209 10.342715 6.736114 16 C 4.662672 6.377011 1.302278 8.885304 5.921690 17 C 5.922702 7.973300 2.299093 7.766727 7.238898 18 C 5.145694 7.272634 1.379802 6.861308 6.432199 19 C 8.117721 10.180663 6.484029 1.156803 8.900960 20 C 5.517756 7.733617 2.462745 5.388752 6.704259 21 C 6.417801 8.672946 3.730141 4.829612 7.568310 22 C 7.135731 9.366525 4.871784 3.509051 8.164136 23 C 7.064405 9.210194 5.079424 2.594936 7.978145 24 C 6.251417 8.324974 4.238330 3.511474 7.155538 25 C 5.429374 7.548310 2.859121 4.832936 6.480136 26 C 4.088194 4.332325 4.436416 11.336912 4.685449 27 C 4.473141 4.359949 5.212386 11.526303 4.790179 28 C 5.575756 4.970573 6.557369 12.846780 5.672923 29 C 6.270459 5.513925 7.213015 13.921139 6.384281 30 C 5.998763 5.482418 6.678965 13.773173 6.300688 31 C 4.977304 4.922638 5.348916 12.544279 5.507852 32 H 2.094602 2.147385 6.244776 9.384517 1.080101 33 H 3.231490 2.152487 6.102984 12.134213 3.146876 34 H 3.162903 4.827670 1.974650 8.148161 4.230892 35 H 5.070794 6.127184 3.313614 10.927574 6.129283 36 H 6.784902 8.872931 3.339073 7.713677 8.089898 37 H 6.790764 9.033460 4.070007 5.634504 7.982590 38 H 7.969168 10.195893 5.834029 3.484766 8.971641 39 H 6.517938 8.440155 4.876819 3.491288 7.283841 40 H 5.037833 7.020077 2.502195 5.649628 6.055890 41 H 4.243488 4.342100 4.971957 10.731473 4.538963 42 H 7.223606 6.249269 8.285411 14.924463 7.220174 43 H 6.786616 6.194521 7.423808 14.671498 7.081487 44 H 3.248000 3.991755 4.109086 10.961187 4.123919 45 H 2.481255 4.182360 2.766417 9.206127 3.723839 46 H 5.612111 6.831923 2.966895 9.596875 6.585307 47 H 6.627104 7.855266 3.480014 10.546679 7.700715 48 H 6.075831 6.849988 4.166033 11.286031 6.937714 11 12 13 14 15 11 C 0.000000 12 C 2.527863 0.000000 13 C 3.316587 1.554790 0.000000 14 C 4.761250 2.548459 1.559797 0.000000 15 C 5.820530 3.919973 2.556406 1.534455 0.000000 16 C 5.423894 2.973825 2.522372 1.503501 2.480743 17 C 7.189555 4.776118 4.810348 3.914009 4.680524 18 C 6.621887 4.382010 4.272724 3.671829 4.351422 19 C 10.236192 8.949107 8.917662 8.909598 9.249157 20 C 7.306938 5.358357 5.282740 4.931526 5.477002 21 C 8.313758 6.402910 6.527006 6.144967 6.766718 22 C 9.169488 7.476831 7.588138 7.337178 7.874895 23 C 9.131301 7.658931 7.615112 7.526949 7.913915 24 C 8.220836 6.808986 6.579470 6.576596 6.847149 25 C 7.264907 5.616560 5.329765 5.218491 5.542304 26 C 3.232395 2.507224 1.525044 2.531825 3.001321 27 C 3.559790 3.566249 2.534427 3.623966 3.678661 28 C 4.245648 4.702730 3.806127 4.765463 4.669933 29 C 4.631808 5.059441 4.344596 5.109110 5.100062 30 C 4.373880 4.373799 3.841333 4.403175 4.637650 31 C 3.693721 3.096474 2.554574 3.104321 3.610465 32 H 3.126594 4.447964 5.203742 6.592547 7.584889 33 H 1.082848 2.858857 3.485294 4.824239 5.814361 34 H 4.216416 2.638653 1.922069 2.505417 3.102116 35 H 4.916968 2.734964 2.154990 1.092992 2.164089 36 H 8.123168 5.739127 5.872250 4.954424 5.681609 37 H 8.592548 6.563329 6.822662 6.314786 7.047121 38 H 10.026571 8.346181 8.555812 8.274333 8.858016 39 H 8.439982 7.259944 6.915425 7.047363 7.183047 40 H 6.695627 5.122625 4.605550 4.582043 4.757594 41 H 3.784744 3.803541 2.726062 3.872033 3.837971 42 H 5.469576 6.107065 5.427303 6.158976 6.062456 43 H 5.063400 5.046925 4.683387 5.068268 5.344426 44 H 2.774710 1.090120 2.191568 2.842884 4.250276 45 H 3.316421 1.090975 2.179877 2.728081 4.173927 46 H 5.956573 4.209856 2.772919 2.157020 1.090513 47 H 6.792122 4.719573 3.510912 2.176668 1.092669 48 H 5.784402 4.228782 2.804159 2.169412 1.089958 16 17 18 19 20 16 C 0.000000 17 C 2.431263 0.000000 18 C 2.231941 1.365098 0.000000 19 C 7.738833 6.622433 5.704524 0.000000 20 C 3.598876 2.538583 1.472671 4.231967 0.000000 21 C 4.725551 3.036728 2.502381 3.720276 1.396622 22 C 5.977546 4.412955 3.772417 2.455345 2.417868 23 C 6.318430 5.207991 4.266420 1.438134 2.793877 24 C 5.530337 4.940404 3.759237 2.458503 2.418292 25 C 4.148343 3.757825 2.482242 3.724000 1.398084 26 C 3.863173 6.238299 5.762001 10.291082 6.770084 27 C 4.884602 7.246721 6.579181 10.545975 7.397625 28 C 6.131740 8.531787 7.927342 11.886254 8.776166 29 C 6.564480 8.968498 8.553061 12.920192 9.554166 30 C 5.848362 8.181733 7.948066 12.721266 9.084120 31 C 4.505220 6.819791 6.591988 11.472024 7.750196 32 H 6.691661 7.806221 6.914699 8.646796 6.969292 33 H 5.709439 7.633201 7.187620 11.162586 8.019491 34 H 2.482426 4.224060 3.215173 7.097715 3.809350 35 H 2.113228 4.256772 4.327568 9.790711 5.696478 36 H 3.492343 1.080512 2.199230 6.607917 2.928195 37 H 4.833229 2.745951 2.723642 4.585958 2.153219 38 H 6.870801 5.081274 4.649050 2.669298 3.402683 39 H 6.169177 5.878890 4.629034 2.676532 3.402597 40 H 3.757106 4.017635 2.675214 4.600058 2.145499 41 H 4.915844 7.162314 6.318396 9.795020 6.949466 42 H 7.627519 10.034091 9.628913 13.939138 10.624513 43 H 6.477890 8.721276 8.631289 13.600892 9.843356 44 H 3.414697 5.158539 5.029533 9.879318 6.143362 45 H 2.553028 3.903657 3.531510 8.124238 4.478933 46 H 2.748079 4.785582 4.173565 8.539846 5.062705 47 H 2.702868 4.512279 4.418127 9.443248 5.600132 48 H 3.431808 5.713273 5.400838 10.209933 6.514402 21 22 23 24 25 21 C 0.000000 22 C 1.383231 0.000000 23 C 2.405446 1.397381 0.000000 24 C 2.781136 2.419824 1.398519 0.000000 25 C 2.407284 2.783082 2.407904 1.384410 0.000000 26 C 8.039111 9.076736 9.027743 7.918201 6.712913 27 C 8.723214 9.628195 9.382180 8.161793 7.082942 28 C 10.104198 11.011747 10.744883 9.504496 8.447473 29 C 10.845993 11.854157 11.714758 10.529339 9.389506 30 C 10.311480 11.418880 11.440877 10.349152 9.120670 31 C 8.954205 10.083968 10.164053 9.122222 7.862884 32 H 7.732103 8.156355 7.870609 7.112352 6.634880 33 H 9.063655 10.001163 10.008878 9.071190 8.035804 34 H 5.132358 6.013519 5.846967 4.724715 3.548442 35 H 6.800088 8.064763 8.384516 7.521316 6.149389 36 H 2.926929 4.247731 5.264760 5.272853 4.273586 37 H 1.083588 2.132730 3.383680 3.864626 3.392626 38 H 2.148536 1.084524 2.151140 3.400543 3.867581 39 H 3.865808 3.401484 2.153828 1.084689 2.147836 40 H 3.386705 3.866448 3.392507 2.144200 1.083442 41 H 8.291436 9.081036 8.703602 7.432116 6.456485 42 H 11.923009 12.920639 12.753206 11.547648 10.429133 43 H 11.023305 12.183890 12.290898 11.246521 9.984443 44 H 7.111393 8.261365 8.561267 7.776572 6.548124 45 H 5.421225 6.519648 6.813252 6.089728 4.902491 46 H 6.415678 7.395473 7.267189 6.107489 4.882664 47 H 6.798244 7.947357 8.091606 7.119967 5.812074 48 H 7.820728 8.913262 8.899462 7.779318 6.504997 26 27 28 29 30 26 C 0.000000 27 C 1.391735 0.000000 28 C 2.403256 1.385277 0.000000 29 C 2.819630 2.426811 1.384515 0.000000 30 C 2.439706 2.784732 2.380338 1.388088 0.000000 31 C 1.392741 2.377298 2.719328 2.390197 1.383105 32 H 5.672061 5.656044 6.519153 7.314937 7.323105 33 H 2.990445 3.374428 3.783685 3.880767 3.534795 34 H 3.196585 3.616279 5.000644 5.876849 5.630522 35 H 2.742800 4.025116 4.974088 5.018268 4.061418 36 H 7.294800 8.323398 9.603472 10.010203 9.179817 37 H 8.342912 9.165886 10.531426 11.158662 10.500749 38 H 10.059386 10.654512 12.039545 12.852808 12.372309 39 H 8.138081 8.197807 9.489535 10.608587 10.569778 40 H 5.890240 6.147802 7.491341 8.481898 8.303555 41 H 2.141666 1.080552 2.147365 3.401796 3.865200 42 H 3.902379 3.398520 2.139990 1.083153 2.165651 43 H 3.403165 3.867473 3.380403 2.166506 1.083554 44 H 2.711799 3.944187 4.870129 4.921794 3.995746 45 H 3.454851 4.485637 5.703270 6.113857 5.402427 46 H 3.338957 3.693120 4.780135 5.475052 5.246269 47 H 4.002501 4.733365 5.639015 5.944932 5.385235 48 H 2.648680 3.171631 3.914059 4.228807 3.851437 31 32 33 34 35 31 C 0.000000 32 H 6.557315 0.000000 33 H 3.070572 4.162403 0.000000 34 H 4.427567 4.863742 4.781072 0.000000 35 H 2.790335 7.099724 4.789542 3.499199 0.000000 36 H 7.821253 8.600588 8.580745 5.261794 5.208322 37 H 9.122946 8.210844 9.285833 5.666838 6.817312 38 H 11.022820 8.916753 10.867666 7.040805 8.940533 39 H 9.417824 7.155930 9.306141 5.000159 8.054711 40 H 7.102516 6.290618 7.415836 2.756792 5.596045 41 H 3.362847 5.266934 3.886911 3.179272 4.514231 42 H 3.386602 8.111998 4.656855 6.928730 6.025295 43 H 2.128912 8.122051 4.119221 6.544720 4.522807 44 H 2.768639 5.153147 2.751955 3.636296 2.586887 45 H 4.079291 4.563285 3.814721 2.555696 3.005327 46 H 4.255681 7.328280 6.100183 2.664828 3.059908 47 H 4.405113 8.542455 6.761973 3.931206 2.525100 48 H 3.061197 7.834432 5.607317 3.741717 2.491068 36 37 38 39 40 36 H 0.000000 37 H 2.303771 0.000000 38 H 4.713875 2.463283 0.000000 39 H 6.287147 4.949271 4.293917 0.000000 40 H 4.737185 4.285346 4.950955 2.477756 0.000000 41 H 8.238551 8.844833 10.128157 7.364997 5.478630 42 H 11.071798 12.240937 13.924342 11.586170 9.501717 43 H 9.669801 11.127667 13.105510 11.521463 9.210209 44 H 6.057859 7.133484 9.078561 8.282361 6.095980 45 H 4.813511 5.527730 7.346101 6.657790 4.584635 46 H 5.795236 6.852764 8.423252 6.330433 3.993823 47 H 5.405168 6.985664 8.880955 7.531956 5.139423 48 H 6.714653 8.107067 9.908326 8.035201 5.653289 41 42 43 44 45 41 H 0.000000 42 H 4.281652 0.000000 43 H 4.947982 2.534602 0.000000 44 H 4.431251 5.920684 4.467658 0.000000 45 H 4.567906 7.172007 6.038433 1.774126 0.000000 46 H 3.540934 6.430192 6.074551 4.772967 4.388304 47 H 4.916235 6.856057 5.955512 4.943442 4.828449 48 H 3.532145 5.125541 4.553671 4.427162 4.722022 46 47 48 46 H 0.000000 47 H 1.778844 0.000000 48 H 1.769357 1.773571 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326701 0.0730621 0.0656050 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3128.0009409376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3127.9599300986 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.065381 0.019487 -0.012091 Rot= 0.999998 -0.000473 -0.000880 0.001520 Ang= -0.21 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RCAM-B3LYP) = -1794.79786248 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002130912 -0.000954103 0.002579411 2 9 -0.002503194 0.000065624 0.000945210 3 9 0.000813092 -0.000610680 -0.000471286 4 8 -0.000518226 0.000936288 0.001349302 5 7 0.002468959 0.003374740 -0.000984555 6 7 0.000014537 -0.000456704 0.000057152 7 7 -0.001976953 0.001916605 -0.003705984 8 7 -0.001542680 0.002395311 -0.003253858 9 7 -0.000493039 0.000202279 -0.000252825 10 6 -0.000471652 -0.003412910 0.002884994 11 6 -0.001936048 -0.000506956 0.000734921 12 6 0.001223906 -0.003544388 0.001569970 13 6 -0.001114572 0.001714130 -0.001696976 14 6 -0.002948460 0.001230625 -0.000397523 15 6 0.000390543 0.001201631 0.001330871 16 6 0.003752409 -0.001984453 0.002697942 17 6 -0.000369910 -0.001384129 0.000241885 18 6 -0.002598871 0.001130985 -0.000962756 19 6 -0.001276095 0.000343749 -0.001443389 20 6 0.000607472 -0.000558417 -0.001230220 21 6 -0.000836998 -0.000155658 0.000338054 22 6 0.000441224 -0.000985487 0.000355818 23 6 0.002257553 0.000279790 0.000289390 24 6 -0.000292530 -0.000489555 0.001179079 25 6 0.000044505 -0.000000083 -0.000194819 26 6 -0.000903834 -0.000987512 0.000001171 27 6 -0.000566921 0.000077555 -0.000782343 28 6 -0.001263207 0.000618662 0.001437422 29 6 0.001041401 -0.000549411 -0.000142041 30 6 -0.001466751 -0.000230721 0.001120970 31 6 0.003995825 0.000929838 -0.001586683 32 1 0.000366749 0.000466866 0.000009692 33 1 0.001848753 -0.000211993 0.000807557 34 1 0.001415690 -0.000671461 0.000756275 35 1 -0.000121470 -0.001182817 -0.000872661 36 1 -0.000222648 0.000991327 -0.001005568 37 1 -0.000142699 0.000539008 0.000554387 38 1 -0.000001390 0.000454168 -0.000464254 39 1 -0.000520020 0.000174728 0.000256028 40 1 0.000270502 0.000297023 0.000467581 41 1 0.000612350 -0.000242728 -0.000106841 42 1 -0.000023363 0.000321162 0.000203857 43 1 0.000160841 -0.000124748 -0.000233739 44 1 0.000024719 -0.000263784 -0.000533071 45 1 0.000069227 0.000350050 -0.000645919 46 1 0.000006099 -0.000525834 -0.000215720 47 1 0.000482693 0.000226075 0.000022239 48 1 -0.000328432 -0.000203686 -0.001008149 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995825 RMS 0.001301637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004441348 RMS 0.000730407 Search for a local minimum. Step number 237 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 DE= 4.08D-04 DEPred=-5.09D-08 R=-8.01D+03 Trust test=-8.01D+03 RLast= 2.39D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00002 0.00048 0.00062 0.00105 0.00186 Eigenvalues --- 0.00340 0.00374 0.00398 0.00622 0.00794 Eigenvalues --- 0.00848 0.01312 0.01420 0.01509 0.01594 Eigenvalues --- 0.01664 0.01696 0.01820 0.01891 0.01943 Eigenvalues --- 0.02025 0.02130 0.02138 0.02184 0.02223 Eigenvalues --- 0.02270 0.02285 0.02334 0.02431 0.02580 Eigenvalues --- 0.02781 0.03109 0.03534 0.03664 0.03861 Eigenvalues --- 0.04081 0.04422 0.04573 0.04891 0.04974 Eigenvalues --- 0.05256 0.05388 0.05521 0.06051 0.06703 Eigenvalues --- 0.07300 0.07655 0.08084 0.09261 0.10188 Eigenvalues --- 0.10346 0.11983 0.12152 0.12546 0.13054 Eigenvalues --- 0.13662 0.13948 0.14279 0.14695 0.14966 Eigenvalues --- 0.15302 0.15405 0.15596 0.15765 0.15908 Eigenvalues --- 0.16404 0.16642 0.17087 0.17313 0.18345 Eigenvalues --- 0.18845 0.19445 0.20027 0.20744 0.21324 Eigenvalues --- 0.21986 0.22102 0.22331 0.22376 0.22671 Eigenvalues --- 0.23383 0.23546 0.24332 0.25069 0.25221 Eigenvalues --- 0.26500 0.26872 0.27332 0.27753 0.28597 Eigenvalues --- 0.29485 0.30746 0.31424 0.31831 0.32627 Eigenvalues --- 0.32963 0.33173 0.33792 0.34300 0.34728 Eigenvalues --- 0.34773 0.34983 0.35170 0.35384 0.35560 Eigenvalues --- 0.35604 0.35747 0.36103 0.36304 0.36671 Eigenvalues --- 0.36795 0.37080 0.37934 0.38473 0.39134 Eigenvalues --- 0.39617 0.40894 0.40968 0.41957 0.42509 Eigenvalues --- 0.43520 0.44577 0.45413 0.45863 0.46466 Eigenvalues --- 0.47935 0.48079 0.48310 0.49975 0.50381 Eigenvalues --- 0.51201 0.51868 0.52298 0.55640 0.60031 Eigenvalues --- 0.62111 0.85657 1.17302 Eigenvalue 1 is 1.63D-05 Eigenvector: D13 D104 D103 D19 D18 1 0.19406 0.17770 0.17260 -0.17054 -0.16600 D108 D105 D57 D67 D68 1 -0.16452 0.15773 0.15052 -0.14960 -0.14765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 RFO step: Lambda=-7.90706702D-04. DidBck=T Rises=T En-DIIS coefs: 0.24952 0.75048 Iteration 1 RMS(Cart)= 0.04887999 RMS(Int)= 0.00072856 Iteration 2 RMS(Cart)= 0.00116408 RMS(Int)= 0.00000625 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28189 -0.00001 0.00092 0.00003 0.00095 3.28284 R2 3.26111 -0.00309 -0.00656 -0.00218 -0.00874 3.25236 R3 2.56078 0.00254 0.00541 0.00245 0.00786 2.56864 R4 2.53154 0.00105 0.00212 0.00099 0.00311 2.53464 R5 2.64840 0.00100 0.00192 0.00108 0.00300 2.65139 R6 1.84004 0.00077 -0.00000 -0.00048 -0.00048 1.83957 R7 2.55355 -0.00003 0.00044 -0.00047 -0.00003 2.55352 R8 2.54971 -0.00150 -0.00301 -0.00089 -0.00390 2.54581 R9 2.72398 0.00086 0.00201 0.00158 0.00359 2.72757 R10 2.49210 -0.00105 -0.00205 -0.00070 -0.00275 2.48935 R11 2.55858 0.00346 0.00727 0.00289 0.01016 2.56874 R12 2.48822 -0.00163 -0.00207 -0.00098 -0.00305 2.48517 R13 2.46095 -0.00444 -0.00506 -0.00186 -0.00692 2.45402 R14 2.60745 0.00074 0.00132 0.00023 0.00155 2.60900 R15 2.18604 -0.00057 -0.00028 0.00013 -0.00015 2.18589 R16 2.04110 0.00034 0.00054 0.00034 0.00088 2.04197 R17 2.04629 -0.00169 -0.00317 -0.00133 -0.00450 2.04179 R18 2.93813 -0.00178 -0.00566 -0.00280 -0.00846 2.92967 R19 2.06003 -0.00003 0.00041 0.00030 0.00071 2.06074 R20 2.06164 -0.00072 -0.00213 -0.00038 -0.00251 2.05914 R21 2.94759 0.00037 0.00224 0.00069 0.00293 2.95052 R22 2.88192 -0.00060 -0.00272 -0.00052 -0.00324 2.87867 R23 2.89970 -0.00063 -0.00129 -0.00057 -0.00186 2.89784 R24 2.84120 -0.00005 0.00179 0.00047 0.00226 2.84346 R25 2.06546 -0.00039 -0.00120 -0.00062 -0.00182 2.06364 R26 2.06077 0.00025 0.00044 0.00015 0.00059 2.06136 R27 2.06484 -0.00052 -0.00070 -0.00039 -0.00109 2.06376 R28 2.05972 0.00090 0.00215 0.00100 0.00314 2.06286 R29 2.57966 -0.00125 -0.00192 -0.00068 -0.00259 2.57707 R30 2.04187 -0.00094 -0.00196 -0.00078 -0.00274 2.03913 R31 2.78294 -0.00009 -0.00007 0.00028 0.00021 2.78316 R32 2.71768 -0.00247 -0.00486 -0.00137 -0.00623 2.71145 R33 2.63923 0.00088 0.00204 0.00138 0.00342 2.64265 R34 2.64200 -0.00019 -0.00092 -0.00034 -0.00127 2.64073 R35 2.61393 0.00025 0.00036 0.00038 0.00074 2.61466 R36 2.04768 0.00053 0.00101 0.00052 0.00153 2.04922 R37 2.64067 -0.00021 0.00015 0.00030 0.00045 2.64112 R38 2.04945 -0.00048 -0.00093 -0.00022 -0.00115 2.04830 R39 2.64282 -0.00153 -0.00264 -0.00059 -0.00324 2.63958 R40 2.61616 -0.00022 0.00001 0.00006 0.00007 2.61622 R41 2.04977 -0.00060 -0.00115 -0.00035 -0.00150 2.04826 R42 2.04741 -0.00040 -0.00072 -0.00061 -0.00133 2.04608 R43 2.63000 -0.00006 -0.00032 -0.00057 -0.00089 2.62911 R44 2.63190 -0.00029 -0.00102 -0.00015 -0.00117 2.63073 R45 2.61779 -0.00115 -0.00152 -0.00040 -0.00191 2.61588 R46 2.04195 0.00054 0.00092 0.00031 0.00123 2.04318 R47 2.61635 -0.00048 -0.00113 -0.00077 -0.00190 2.61445 R48 2.62311 0.00057 0.00154 0.00068 0.00222 2.62533 R49 2.04686 -0.00010 -0.00024 -0.00018 -0.00042 2.04644 R50 2.61369 -0.00090 -0.00194 -0.00105 -0.00299 2.61070 R51 2.04762 -0.00010 -0.00036 -0.00021 -0.00057 2.04706 A1 1.55693 0.00073 0.00218 0.00093 0.00311 1.56004 A2 1.86144 0.00278 0.00740 0.00266 0.01006 1.87150 A3 1.90889 0.00146 0.00188 0.00117 0.00304 1.91193 A4 2.10609 -0.00125 -0.00270 -0.00154 -0.00426 2.10182 A5 2.26607 -0.00022 0.00006 0.00011 0.00016 2.26623 A6 1.78821 -0.00080 -0.00064 -0.00045 -0.00109 1.78712 A7 1.78947 -0.00039 -0.00136 -0.00045 -0.00181 1.78766 A8 1.96545 -0.00093 -0.00214 -0.00067 -0.00281 1.96264 A9 2.01111 -0.00034 -0.00087 -0.00029 -0.00117 2.00994 A10 2.11774 0.00062 0.00443 0.00120 0.00564 2.12338 A11 2.15433 -0.00028 -0.00358 -0.00091 -0.00449 2.14984 A12 1.92705 0.00006 0.00098 0.00002 0.00100 1.92805 A13 2.13475 0.00105 0.00621 0.00222 0.00843 2.14318 A14 2.22131 -0.00111 -0.00714 -0.00223 -0.00937 2.21195 A15 1.94845 0.00066 0.00335 0.00144 0.00479 1.95324 A16 1.91665 -0.00015 -0.00429 -0.00067 -0.00496 1.91169 A17 1.84991 -0.00011 0.00306 0.00001 0.00306 1.85297 A18 1.93177 -0.00054 -0.00524 -0.00165 -0.00688 1.92489 A19 1.91484 -0.00006 0.00241 0.00054 0.00295 1.91779 A20 1.89998 0.00021 0.00103 0.00039 0.00142 1.90140 A21 1.92685 -0.00133 -0.00659 -0.00257 -0.00916 1.91769 A22 1.92421 0.00062 0.00091 0.00152 0.00244 1.92664 A23 1.86803 -0.00004 -0.00151 -0.00184 -0.00335 1.86467 A24 1.91666 0.00002 0.00206 0.00075 0.00281 1.91947 A25 1.90221 0.00077 0.00312 0.00153 0.00465 1.90686 A26 1.92529 -0.00005 0.00190 0.00054 0.00244 1.92773 A27 1.94454 0.00012 -0.00462 -0.00124 -0.00586 1.93867 A28 1.93458 -0.00197 -0.00472 -0.00323 -0.00795 1.92663 A29 1.87348 0.00122 0.00882 0.00337 0.01219 1.88568 A30 1.91086 0.00096 -0.00027 0.00107 0.00079 1.91164 A31 1.91570 -0.00092 -0.00567 -0.00285 -0.00851 1.90718 A32 1.88334 0.00060 0.00685 0.00301 0.00988 1.89322 A33 1.90854 0.00067 0.00408 0.00192 0.00600 1.91454 A34 1.93339 -0.00033 -0.00145 -0.00070 -0.00215 1.93123 A35 1.92615 0.00065 0.00289 0.00124 0.00412 1.93027 A36 1.90475 -0.00032 -0.00244 -0.00121 -0.00365 1.90110 A37 1.89328 -0.00037 0.00022 0.00029 0.00050 1.89378 A38 1.89715 -0.00030 -0.00339 -0.00156 -0.00496 1.89219 A39 1.98460 0.00025 -0.00063 -0.00032 -0.00096 1.98365 A40 2.14115 0.00055 -0.00251 0.00011 -0.00241 2.13874 A41 2.15733 -0.00079 0.00312 0.00020 0.00332 2.16065 A42 1.93206 -0.00135 -0.00258 -0.00119 -0.00379 1.92827 A43 2.12070 -0.00029 -0.00417 -0.00187 -0.00608 2.11462 A44 2.22947 0.00167 0.00729 0.00333 0.01058 2.24006 A45 1.98568 0.00131 0.00315 0.00123 0.00438 1.99007 A46 2.08321 -0.00032 -0.00014 0.00022 0.00007 2.08328 A47 2.21422 -0.00099 -0.00299 -0.00148 -0.00447 2.20975 A48 2.11866 -0.00049 -0.00247 -0.00081 -0.00328 2.11538 A49 2.08858 0.00060 0.00252 0.00098 0.00350 2.09207 A50 2.07593 -0.00011 -0.00004 -0.00017 -0.00021 2.07573 A51 2.10951 -0.00049 -0.00110 -0.00037 -0.00147 2.10804 A52 2.09374 0.00057 0.00186 0.00058 0.00244 2.09618 A53 2.07989 -0.00008 -0.00087 -0.00021 -0.00108 2.07881 A54 2.09060 0.00010 0.00062 0.00028 0.00090 2.09149 A55 2.10464 -0.00032 -0.00188 -0.00098 -0.00287 2.10177 A56 2.08795 0.00022 0.00124 0.00069 0.00192 2.08987 A57 2.09388 0.00001 0.00011 -0.00035 -0.00025 2.09363 A58 2.09695 -0.00017 0.00042 0.00077 0.00119 2.09814 A59 2.09226 0.00016 -0.00045 -0.00040 -0.00085 2.09141 A60 2.09125 0.00040 0.00124 0.00067 0.00191 2.09316 A61 2.09045 -0.00024 -0.00054 -0.00013 -0.00067 2.08978 A62 2.10149 -0.00016 -0.00070 -0.00054 -0.00124 2.10025 A63 2.10678 -0.00006 -0.00029 -0.00003 -0.00032 2.10647 A64 2.07919 0.00021 0.00135 -0.00002 0.00133 2.08053 A65 2.09718 -0.00015 -0.00105 0.00006 -0.00099 2.09619 A66 2.10481 -0.00066 0.00020 0.00053 0.00074 2.10555 A67 2.13188 0.00072 0.00035 -0.00042 -0.00006 2.13181 A68 2.04636 -0.00006 -0.00080 -0.00014 -0.00093 2.04543 A69 2.09194 0.00000 -0.00057 -0.00027 -0.00084 2.09110 A70 2.08611 0.00040 0.00292 0.00063 0.00356 2.08967 A71 2.10512 -0.00040 -0.00239 -0.00037 -0.00276 2.10236 A72 2.07408 -0.00039 -0.00176 -0.00076 -0.00251 2.07157 A73 2.07338 0.00022 0.00055 0.00034 0.00089 2.07426 A74 2.13572 0.00017 0.00122 0.00042 0.00163 2.13735 A75 2.06476 -0.00000 -0.00026 -0.00001 -0.00027 2.06448 A76 2.09048 0.00018 0.00157 0.00079 0.00236 2.09284 A77 2.12795 -0.00018 -0.00131 -0.00078 -0.00209 2.12586 A78 2.08044 -0.00034 -0.00179 -0.00067 -0.00247 2.07797 A79 2.12883 -0.00011 -0.00123 -0.00059 -0.00182 2.12701 A80 2.07392 0.00045 0.00303 0.00126 0.00429 2.07821 A81 2.08164 0.00013 -0.00138 -0.00072 -0.00210 2.07954 A82 2.05414 -0.00034 -0.00065 0.00006 -0.00059 2.05355 A83 2.14712 0.00022 0.00223 0.00069 0.00292 2.15004 A84 3.14310 -0.00029 -0.00270 -0.00019 -0.00289 3.14021 A85 3.14151 0.00009 0.00227 -0.00000 0.00226 3.14378 D1 0.00436 -0.00030 -0.00393 -0.00073 -0.00466 -0.00030 D2 3.13083 -0.00007 -0.00563 -0.00205 -0.00767 3.12315 D3 0.00173 0.00030 0.00460 0.00190 0.00649 0.00822 D4 -3.09634 -0.00027 -0.01143 -0.00435 -0.01573 -3.11207 D5 1.20569 -0.00043 -0.03559 -0.00607 -0.04167 1.16402 D6 -0.91514 0.00001 -0.03443 -0.00632 -0.04075 -0.95589 D7 -3.00947 -0.00026 -0.03633 -0.00672 -0.04305 -3.05252 D8 0.00830 -0.00006 0.00050 0.00079 0.00130 0.00960 D9 3.08624 -0.00024 -0.00967 -0.00314 -0.01281 3.07343 D10 -0.00970 -0.00001 -0.00106 -0.00189 -0.00296 -0.01266 D11 -3.13958 -0.00027 -0.00905 -0.00260 -0.01166 3.13194 D12 -3.07998 0.00023 0.01049 0.00259 0.01309 -3.06689 D13 0.07333 -0.00003 0.00250 0.00188 0.00438 0.07771 D14 -1.64394 0.00008 0.04011 0.00640 0.04650 -1.59744 D15 2.48989 0.00041 0.04753 0.00798 0.05551 2.54539 D16 0.44028 0.00031 0.04682 0.00786 0.05468 0.49495 D17 1.41942 -0.00008 0.02764 0.00159 0.02924 1.44866 D18 -0.72994 0.00025 0.03507 0.00317 0.03824 -0.69169 D19 -2.77954 0.00014 0.03436 0.00305 0.03741 -2.74213 D20 -0.00455 0.00012 0.00020 0.00054 0.00073 -0.00382 D21 3.13712 -0.00017 -0.00480 -0.00042 -0.00522 3.13191 D22 -0.00102 -0.00011 -0.00079 -0.00163 -0.00242 -0.00344 D23 3.14049 0.00019 0.00428 -0.00065 0.00363 -3.13907 D24 0.00638 0.00006 0.00107 0.00204 0.00311 0.00949 D25 3.13553 0.00036 0.00957 0.00283 0.01239 -3.13526 D26 -0.00923 0.00023 0.00216 -0.00064 0.00152 -0.00772 D27 -3.13554 -0.00001 0.00393 0.00070 0.00463 -3.13091 D28 0.01069 0.00002 0.00156 0.00218 0.00375 0.01444 D29 3.14008 0.00007 0.00242 0.00016 0.00258 -3.14052 D30 0.86085 0.00010 0.02059 0.00328 0.02388 0.88473 D31 2.98615 0.00002 0.01878 0.00400 0.02279 3.00894 D32 -1.18617 0.00045 0.02439 0.00609 0.03048 -1.15569 D33 3.00159 -0.00001 0.01370 0.00227 0.01597 3.01756 D34 -1.15630 -0.00009 0.01189 0.00299 0.01488 -1.14142 D35 0.95457 0.00034 0.01749 0.00508 0.02257 0.97714 D36 -1.18452 -0.00013 0.01321 0.00206 0.01526 -1.16926 D37 0.94077 -0.00021 0.01140 0.00278 0.01417 0.95494 D38 3.05164 0.00022 0.01700 0.00487 0.02187 3.07351 D39 -1.02768 -0.00050 0.00769 0.00310 0.01078 -1.01690 D40 1.10488 -0.00057 0.00090 0.00134 0.00225 1.10713 D41 -3.12547 -0.00021 0.01179 0.00518 0.01697 -3.10850 D42 3.12864 0.00074 0.01398 0.00483 0.01879 -3.13576 D43 -1.02199 0.00067 0.00719 0.00306 0.01026 -1.01173 D44 1.03084 0.00103 0.01808 0.00691 0.02499 1.05583 D45 1.03173 -0.00020 0.00756 0.00210 0.00966 1.04139 D46 -3.11889 -0.00027 0.00078 0.00034 0.00113 -3.11776 D47 -1.06606 0.00009 0.01166 0.00418 0.01585 -1.05021 D48 -0.03603 0.00064 0.00343 0.00325 0.00668 -0.02935 D49 3.12370 0.00086 0.01497 0.00451 0.01948 -3.14001 D50 2.04794 -0.00054 -0.00357 -0.00002 -0.00359 2.04435 D51 -1.07552 -0.00032 0.00797 0.00125 0.00921 -1.06630 D52 -2.12967 -0.00005 0.00217 0.00222 0.00438 -2.12528 D53 1.03006 0.00017 0.01370 0.00348 0.01718 1.04725 D54 1.02315 -0.00082 -0.02420 -0.00347 -0.02768 0.99547 D55 3.12309 -0.00099 -0.02552 -0.00417 -0.02970 3.09340 D56 -1.05815 -0.00116 -0.02883 -0.00577 -0.03461 -1.09276 D57 -1.12305 0.00093 -0.01496 0.00072 -0.01424 -1.13728 D58 0.97690 0.00076 -0.01628 0.00002 -0.01626 0.96064 D59 3.07884 0.00058 -0.01959 -0.00158 -0.02117 3.05767 D60 3.09588 0.00017 -0.01977 -0.00189 -0.02165 3.07422 D61 -1.08736 -0.00000 -0.02109 -0.00259 -0.02368 -1.11104 D62 1.01457 -0.00017 -0.02440 -0.00419 -0.02859 0.98599 D63 2.34619 0.00045 0.03455 0.00542 0.03997 2.38616 D64 -0.81204 0.00071 0.03264 0.00397 0.03661 -0.77543 D65 -1.78491 -0.00007 0.02540 0.00242 0.02782 -1.75709 D66 1.34005 0.00019 0.02350 0.00097 0.02446 1.36451 D67 0.29939 -0.00028 0.02246 0.00137 0.02383 0.32322 D68 -2.85884 -0.00002 0.02055 -0.00009 0.02047 -2.83836 D69 -0.00719 -0.00024 -0.00448 -0.00268 -0.00716 -0.01435 D70 -3.13549 -0.00031 -0.00543 -0.00050 -0.00594 -3.14143 D71 3.08748 0.00030 0.01261 0.00388 0.01652 3.10400 D72 -0.04082 0.00023 0.01165 0.00607 0.01774 -0.02308 D73 2.88209 -0.00015 -0.02132 0.00034 -0.02098 2.86110 D74 -0.26541 -0.00003 -0.01761 0.00192 -0.01570 -0.28111 D75 -0.27347 -0.00007 -0.02030 -0.00195 -0.02224 -0.29570 D76 2.86222 0.00006 -0.01659 -0.00037 -0.01695 2.84527 D77 3.12916 0.00005 -0.00079 -0.00052 -0.00131 3.12785 D78 -0.02250 -0.00020 -0.00887 -0.00102 -0.00989 -0.03240 D79 -0.00657 -0.00007 -0.00447 -0.00209 -0.00656 -0.01313 D80 3.12495 -0.00032 -0.01255 -0.00259 -0.01514 3.10981 D81 -3.13586 0.00005 0.00343 0.00034 0.00377 -3.13209 D82 -0.00241 0.00011 0.00567 0.00312 0.00879 0.00638 D83 -0.00002 0.00017 0.00704 0.00188 0.00892 0.00890 D84 3.13343 0.00023 0.00928 0.00466 0.01394 -3.13582 D85 0.00584 0.00002 0.00062 0.00127 0.00189 0.00773 D86 -3.13733 -0.00016 -0.00555 -0.00158 -0.00713 3.13872 D87 -3.12576 0.00026 0.00860 0.00176 0.01036 -3.11540 D88 0.01426 0.00009 0.00243 -0.00109 0.00134 0.01560 D89 3.12770 0.00026 0.01007 0.00154 0.01160 3.13930 D90 0.00147 -0.00005 0.00078 -0.00021 0.00057 0.00203 D91 -0.01232 0.00043 0.01620 0.00437 0.02056 0.00824 D92 -3.13856 0.00012 0.00691 0.00262 0.00953 -3.12903 D93 -3.13416 -0.00018 -0.00756 -0.00174 -0.00930 3.13972 D94 0.01173 -0.00027 -0.00960 -0.00217 -0.01176 -0.00004 D95 -0.00796 0.00014 0.00175 -0.00000 0.00175 -0.00621 D96 3.13794 0.00005 -0.00029 -0.00043 -0.00072 3.13722 D97 0.00723 -0.00020 -0.00571 -0.00085 -0.00656 0.00067 D98 -3.12614 -0.00026 -0.00798 -0.00365 -0.01164 -3.13778 D99 -3.13869 -0.00010 -0.00366 -0.00042 -0.00408 3.14041 D100 0.01113 -0.00017 -0.00593 -0.00323 -0.00916 0.00197 D101 -3.12784 0.00030 0.01262 0.00403 0.01665 -3.11120 D102 0.00820 0.00018 0.00829 0.00256 0.01084 0.01905 D103 -0.00352 0.00010 0.00165 0.00282 0.00447 0.00094 D104 3.13252 -0.00002 -0.00268 0.00135 -0.00133 3.13119 D105 0.00736 -0.00070 -0.02372 -0.00517 -0.02889 -0.02153 D106 3.12243 -0.00014 -0.01048 -0.00327 -0.01374 3.10869 D107 -3.11667 -0.00048 -0.01257 -0.00396 -0.01652 -3.13319 D108 -0.00160 0.00008 0.00067 -0.00205 -0.00138 -0.00297 D109 3.13924 0.00006 0.00237 -0.00103 0.00134 3.14057 D110 0.00177 -0.00009 0.00052 -0.00076 -0.00024 0.00153 D111 0.00325 0.00018 0.00672 0.00045 0.00716 0.01041 D112 -3.13421 0.00003 0.00486 0.00073 0.00558 -3.12863 D113 -3.13237 -0.00024 -0.00679 -0.00193 -0.00872 -3.14109 D114 0.00744 -0.00019 -0.00691 -0.00121 -0.00812 -0.00069 D115 0.00510 -0.00009 -0.00494 -0.00221 -0.00715 -0.00205 D116 -3.13828 -0.00003 -0.00506 -0.00149 -0.00655 3.13835 D117 -0.00996 0.00026 0.00706 0.00297 0.01004 0.00007 D118 3.13323 0.00020 0.00600 0.00165 0.00765 3.14088 D119 3.13346 0.00020 0.00718 0.00224 0.00942 -3.14031 D120 -0.00653 0.00014 0.00612 0.00091 0.00703 0.00050 D121 3.12396 0.00029 0.00791 0.00099 0.00890 3.13286 D122 0.00849 -0.00026 -0.00513 -0.00088 -0.00601 0.00248 D123 -0.01918 0.00036 0.00894 0.00227 0.01122 -0.00797 D124 -3.13465 -0.00020 -0.00410 0.00040 -0.00370 -3.13835 Item Value Threshold Converged? Maximum Force 0.004441 0.000002 NO RMS Force 0.000730 0.000001 NO Maximum Displacement 0.204102 0.000006 NO RMS Displacement 0.048887 0.000004 NO Predicted change in Energy=-4.068969D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.001203 7.887707 6.635523 2 9 0 -2.038447 10.796343 2.856484 3 9 0 2.344584 9.514642 -0.055872 4 8 0 1.069037 8.398533 4.424149 5 7 0 1.129352 11.118808 5.114235 6 7 0 2.101918 10.818032 6.002812 7 7 0 2.806609 12.408997 4.561307 8 7 0 -0.505865 7.376104 6.473969 9 7 0 3.791635 4.375031 12.012008 10 6 0 3.081081 11.617249 5.631609 11 6 0 1.574497 12.061196 4.260618 12 6 0 -0.116146 10.389411 5.119002 13 6 0 -0.075080 9.168170 4.164878 14 6 0 -1.363684 8.305503 4.346844 15 6 0 -1.345388 7.084404 3.419423 16 6 0 -1.492416 7.850366 5.775264 17 6 0 -2.212601 7.216878 8.010368 18 6 0 -0.888478 7.018446 7.751393 19 6 0 3.004186 4.825169 11.294158 20 6 0 0.113765 6.462821 8.676533 21 6 0 -0.127982 6.397182 10.052344 22 6 0 0.813171 5.858630 10.911762 23 6 0 2.025169 5.381601 10.404960 24 6 0 2.281145 5.453212 9.033679 25 6 0 1.331420 5.989204 8.180786 26 6 0 0.039006 9.657756 2.726887 27 6 0 1.155455 9.345035 1.957884 28 6 0 1.258094 9.829017 0.665052 29 6 0 0.283954 10.626355 0.091122 30 6 0 -0.836206 10.945277 0.848473 31 6 0 -0.935588 10.458229 2.137467 32 1 0 4.027111 11.635441 6.153451 33 1 0 0.970652 12.453290 3.454987 34 1 0 0.963529 8.015427 5.312808 35 1 0 -2.225883 8.929984 4.103611 36 1 0 -2.759633 6.990133 8.912433 37 1 0 -1.054037 6.786208 10.461001 38 1 0 0.620826 5.813069 11.977502 39 1 0 3.223260 5.086540 8.642783 40 1 0 1.525456 6.042839 7.116926 41 1 0 1.942099 8.734002 2.378394 42 1 0 0.408070 10.984891 -0.923167 43 1 0 -1.633472 11.565541 0.457216 44 1 0 -0.931518 11.058439 4.841968 45 1 0 -0.267119 10.053522 6.144535 46 1 0 -0.449894 6.491391 3.610022 47 1 0 -2.225788 6.460301 3.586926 48 1 0 -1.338014 7.396683 2.373448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864997 0.000000 3 F 8.717747 5.416229 0.000000 4 O 4.660254 4.226527 4.789917 0.000000 5 N 5.460386 3.903380 5.547985 2.807090 0.000000 6 N 5.918528 5.200237 6.202045 3.068060 1.351266 7 N 7.646902 5.383459 5.468921 4.372847 2.187123 8 N 2.552362 5.208938 7.438899 2.779827 4.304723 9 N 9.348162 12.611373 13.196336 9.009812 10.007275 10 C 7.204963 5.880882 6.108259 3.983267 2.079751 11 C 6.632888 4.077353 5.070508 3.700991 1.347186 12 C 4.108760 2.996635 5.796528 2.418899 1.443367 13 C 4.038053 2.866644 4.877452 1.403057 2.481315 14 C 2.845009 2.980060 5.881936 2.435726 3.836509 15 C 3.705445 3.817816 5.621354 2.926749 5.027240 16 C 1.737204 4.182847 7.175969 2.947379 4.241856 17 C 1.721076 6.277374 9.545254 5.002642 5.897567 18 C 2.542516 6.289281 8.811189 4.099640 5.276287 19 C 8.194310 11.501191 12.298350 7.981901 9.017557 20 C 3.987360 7.568645 9.515516 4.768888 5.949756 21 C 4.706562 8.647710 10.863156 6.092194 6.946910 22 C 6.078883 9.869155 11.661931 6.971778 7.834587 23 C 6.764143 10.139620 11.252247 6.766547 7.855558 24 C 6.291352 9.239353 9.955861 5.602846 6.984815 25 C 4.976321 7.925451 9.016526 4.470573 5.979749 26 C 5.258648 2.372548 3.616617 2.351023 3.003824 27 C 6.425100 3.621435 2.344783 2.643066 3.620705 28 C 7.586621 4.074958 1.341276 4.026517 4.634152 29 C 7.818033 3.615200 2.345999 4.935046 5.117507 30 C 6.893903 2.345139 3.603051 4.785533 4.700028 31 C 5.577352 1.359266 4.057169 3.672845 3.682593 32 H 7.979668 6.954499 6.773800 4.713625 3.121519 33 H 6.836373 3.486883 4.780112 4.170134 2.135213 34 H 4.181505 4.772723 5.742620 0.973456 3.114145 35 H 2.845705 2.252499 6.207439 3.352863 4.131575 36 H 2.459332 7.189009 10.623401 6.065228 6.826160 37 H 4.431595 8.653261 11.384182 6.599289 7.219870 38 H 6.779377 10.728360 12.707284 7.996165 8.689873 39 H 7.114742 9.683422 9.800345 5.779865 7.295434 40 H 4.911815 7.310853 8.010831 3.606752 5.471117 41 H 6.578419 4.508500 2.587865 2.249420 3.719231 42 H 8.851525 4.506303 2.581457 5.976615 6.081810 43 H 7.319059 2.551893 4.504927 5.750657 5.433285 44 H 4.189747 2.288259 6.091386 3.354385 2.079654 45 H 3.522362 3.807974 6.749551 2.735696 2.036292 46 H 4.196729 4.650154 5.512524 2.570437 5.115629 47 H 3.454374 4.401125 6.594488 3.913254 5.940650 48 H 4.601368 3.504514 4.893758 3.317073 5.239658 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.343891 6.321453 0.000000 9 N 8.970944 11.001265 7.625275 0.000000 10 C 1.317307 1.359318 5.618101 9.678021 0.000000 11 C 2.204284 1.315097 5.583629 11.138980 2.084827 12 C 2.425828 3.596143 3.326835 9.947715 3.463035 13 C 3.292319 4.354795 2.954485 9.975125 4.255660 14 C 4.589709 5.854570 2.474732 10.038957 5.689834 15 C 5.700684 6.847938 3.181217 10.371221 6.710744 16 C 4.666697 6.382509 1.298614 8.882349 5.926797 17 C 5.967719 8.002911 2.301918 7.755003 7.283188 18 C 5.141678 7.272437 1.380624 6.858859 6.434272 19 C 8.045299 10.143213 6.485518 1.156723 8.843230 20 C 5.483557 7.716443 2.463597 5.386186 6.681665 21 C 6.396490 8.654780 3.729055 4.826259 7.555798 22 C 7.096078 9.338596 4.872021 3.504690 8.135424 23 C 6.995683 9.172961 5.082997 2.591561 7.923581 24 C 6.164379 8.286203 4.244650 3.509202 7.085854 25 C 5.353019 7.516019 2.865716 4.830785 6.421410 26 C 4.041476 4.312081 4.420797 11.322671 4.640177 27 C 4.407601 4.346491 5.199201 11.521102 4.729403 28 C 5.493802 4.922905 6.547660 12.842048 5.584599 29 C 6.187876 5.433613 7.206156 13.910083 6.285125 30 C 5.934305 5.403491 6.670407 13.755347 6.218929 31 C 4.929178 4.866676 5.337547 12.524316 5.448485 32 H 2.096954 2.150101 6.228367 9.332293 1.080566 33 H 3.231910 2.143978 6.088693 12.101191 3.144926 34 H 3.102681 4.823396 1.978925 8.132032 4.190320 35 H 5.089357 6.135062 3.315359 10.931645 6.141664 36 H 6.837644 8.903899 3.342835 7.704884 8.141740 37 H 6.789044 9.018134 4.067542 5.630270 7.985060 38 H 7.933486 10.162866 5.831071 3.481834 8.944926 39 H 6.409123 8.393475 4.883874 3.490125 7.192882 40 H 4.937208 6.978574 2.513415 5.646147 5.974963 41 H 4.183913 4.360971 4.960861 10.734427 4.493752 42 H 7.132051 6.153091 8.281078 14.915010 7.107036 43 H 6.727966 6.104858 7.417829 14.650885 7.000287 44 H 3.256853 3.984516 4.050210 10.880515 4.127560 45 H 2.493371 4.183620 2.708153 9.118441 3.730788 46 H 5.563902 6.821129 2.998007 9.646913 6.544388 47 H 6.599649 7.852478 3.483081 10.561238 7.677089 48 H 6.058964 6.862063 4.184157 11.328968 6.925113 11 12 13 14 15 11 C 0.000000 12 C 2.527837 0.000000 13 C 3.331647 1.550313 0.000000 14 C 4.769231 2.548578 1.561347 0.000000 15 C 5.831106 3.914419 2.551757 1.533469 0.000000 16 C 5.425053 2.961680 2.517696 1.504695 2.481593 17 C 7.202094 4.777038 4.812934 3.914994 4.674012 18 C 6.609166 4.346191 4.259814 3.670598 4.356499 19 C 10.191898 8.878615 8.897762 8.913820 9.275473 20 C 7.278451 5.303488 5.263991 4.931991 5.491147 21 C 8.277897 6.346329 6.507183 6.141773 6.778643 22 C 9.126289 7.412669 7.567198 7.336486 7.892848 23 C 9.086971 7.589778 7.595247 7.532217 7.940902 24 C 8.182109 6.740753 6.561854 6.586863 6.879855 25 C 7.231589 5.552637 5.311458 5.227613 5.570937 26 C 3.238299 2.506313 1.523328 2.533848 3.003047 27 C 3.585486 3.563756 2.533045 3.624060 3.674338 28 C 4.243916 4.694704 3.803006 4.769738 4.679485 29 C 4.594450 5.049337 4.341739 5.119788 5.126184 30 C 4.324292 4.366337 3.838745 4.414209 4.666411 31 C 3.657567 3.092859 2.552473 3.114296 3.632360 32 H 3.127203 4.448511 5.183611 6.588853 7.553184 33 H 1.080466 2.865253 3.519874 4.842383 5.847242 34 H 4.224764 2.615159 1.930096 2.536365 3.127748 35 H 4.926665 2.758974 2.164819 1.092029 2.156282 36 H 8.132634 5.738748 5.872814 4.952118 5.672930 37 H 8.554498 6.511502 6.802446 6.307698 7.053909 38 H 9.974912 8.277985 8.531007 8.269066 8.872599 39 H 8.400454 7.189513 6.898578 7.060939 7.221322 40 H 6.661946 5.057592 4.587374 4.597840 4.795637 41 H 3.840328 3.806269 2.729292 3.871253 3.822628 42 H 5.421311 6.094031 5.424215 6.171811 6.094793 43 H 5.000259 5.041608 4.682171 5.082306 5.379428 44 H 2.761086 1.090495 2.182901 2.830295 4.241212 45 H 3.312318 1.089648 2.177102 2.736735 4.171878 46 H 5.961892 4.193205 2.759256 2.160769 1.090826 47 H 6.801915 4.715480 3.506013 2.173815 1.092093 48 H 5.813932 4.241161 2.818224 2.172764 1.091621 16 17 18 19 20 16 C 0.000000 17 C 2.432214 0.000000 18 C 2.227536 1.363725 0.000000 19 C 7.734949 6.611990 5.702147 0.000000 20 C 3.594782 2.534631 1.472784 4.229468 0.000000 21 C 4.718775 3.031040 2.501740 3.718037 1.398430 22 C 5.972132 4.406611 3.772097 2.452512 2.418774 23 C 6.316826 5.202019 4.267320 1.434840 2.794631 24 C 5.532032 4.934718 3.760416 2.454994 2.417520 25 C 4.150242 3.754505 2.484283 3.721050 1.397413 26 C 3.860637 6.240416 5.750812 10.273477 6.753627 27 C 4.880333 7.246062 6.569278 10.536271 7.384613 28 C 6.131446 8.533620 7.919804 11.877088 8.764963 29 C 6.570470 8.976179 8.548178 12.905869 9.543231 30 C 5.855114 8.190737 7.941853 12.701050 9.070467 31 C 4.510496 6.828476 6.584108 11.449811 7.734585 32 H 6.703357 7.868027 6.930589 8.593780 6.959613 33 H 5.712907 7.635746 7.173074 11.125471 7.992779 34 H 2.504551 4.242913 3.220340 7.079447 3.800964 35 H 2.120842 4.265871 4.330005 9.793217 5.698461 36 H 3.491084 1.079063 2.202280 6.601613 2.930890 37 H 4.825012 2.744695 2.724577 4.583557 2.157004 38 H 6.861788 5.073179 4.646604 2.668953 3.402306 39 H 6.172439 5.872552 4.629603 2.673219 3.400625 40 H 3.764939 4.018666 2.679820 4.595501 2.145141 41 H 4.910747 7.161168 6.310658 9.792744 6.940289 42 H 7.635842 10.043600 9.626095 13.926415 10.615553 43 H 6.488764 8.734779 8.627635 13.578652 9.830959 44 H 3.387829 5.141744 4.978770 9.796641 6.075871 45 H 2.547864 3.913155 3.489951 8.034657 4.410126 46 H 2.760786 4.795468 4.197749 8.587952 5.097848 47 H 2.694242 4.487697 4.409389 9.456623 5.601572 48 H 3.435407 5.707197 5.409939 10.249217 6.535184 21 22 23 24 25 21 C 0.000000 22 C 1.383620 0.000000 23 C 2.406616 1.397621 0.000000 24 C 2.780764 2.417955 1.396805 0.000000 25 C 2.408117 2.782779 2.407783 1.384447 0.000000 26 C 8.020072 9.056758 9.010169 7.904492 6.698777 27 C 8.709611 9.614785 9.371142 8.153547 7.072274 28 C 10.090587 10.998045 10.734697 9.498853 8.440130 29 C 10.829661 11.836280 11.701048 10.522334 9.383124 30 C 10.290675 11.395798 11.422277 10.338194 9.111755 31 C 8.932503 10.059956 10.143455 9.107980 7.850682 32 H 7.739866 8.145089 7.822635 7.040175 6.576992 33 H 9.022670 9.955794 9.971104 9.046562 8.015469 34 H 5.125750 6.001888 5.830448 4.705946 3.530753 35 H 6.797330 8.063497 8.388651 7.530393 6.158404 36 H 2.928579 4.247651 5.263966 5.271268 4.274795 37 H 1.084399 2.133085 3.384903 3.864915 3.394849 38 H 2.146656 1.083916 2.152030 3.398860 3.866655 39 H 3.864643 3.398958 2.151221 1.083895 2.146463 40 H 3.387638 3.865496 3.390887 2.143050 1.082739 41 H 8.284652 9.075274 8.698922 7.427741 6.447836 42 H 11.907824 12.903806 12.741206 11.543252 10.425518 43 H 11.002041 12.159458 12.271282 11.235680 9.976955 44 H 7.037117 8.180731 8.480293 7.701312 6.478097 45 H 5.353424 6.441319 6.725522 6.000304 4.818746 46 H 6.451048 7.437145 7.316334 6.160556 4.931243 47 H 6.797530 7.953019 8.106776 7.140994 5.829169 48 H 7.837642 8.938457 8.937379 7.825220 6.544620 26 27 28 29 30 26 C 0.000000 27 C 1.391266 0.000000 28 C 2.401389 1.384265 0.000000 29 C 2.818766 2.426129 1.383508 0.000000 30 C 2.439702 2.785370 2.380289 1.389262 0.000000 31 C 1.392123 2.375693 2.715908 2.388112 1.381521 32 H 5.617611 5.576302 6.407272 7.195923 7.229867 33 H 3.035309 3.454956 3.840985 3.889066 3.511803 34 H 3.199840 3.613891 4.997751 5.877481 5.635012 35 H 2.748589 4.026147 4.976952 5.027627 4.072903 36 H 7.294489 8.321011 9.603160 10.015041 9.185324 37 H 8.322082 9.150544 10.515001 11.138732 10.475973 38 H 10.034640 10.637356 12.021043 12.828376 12.341709 39 H 8.126089 8.191365 9.486683 10.604715 10.561976 40 H 5.877891 6.136539 7.485540 8.480087 8.300895 41 H 2.143953 1.081202 2.145335 3.400304 3.866443 42 H 3.901332 3.398260 2.140333 1.082929 2.165295 43 H 3.404149 3.867915 3.379329 2.166244 1.083255 44 H 2.716136 3.950842 4.873654 4.922866 3.996235 45 H 3.454079 4.478138 5.692224 6.105378 5.400682 46 H 3.323375 3.667422 4.767580 5.478971 5.254759 47 H 4.011568 4.733737 5.658889 5.989612 5.435538 48 H 2.670871 3.191575 3.946472 4.274409 3.894853 31 32 33 34 35 31 C 0.000000 32 H 6.491713 0.000000 33 H 3.057757 4.158428 0.000000 34 H 4.433590 4.816297 4.811048 0.000000 35 H 2.804660 7.114863 4.801274 3.531419 0.000000 36 H 7.826556 8.674719 8.575828 5.279247 5.212741 37 H 9.098296 8.239425 9.235769 5.664401 6.810683 38 H 10.992098 8.911922 10.809633 7.027515 8.934040 39 H 9.405860 7.052025 9.287437 4.977298 8.066555 40 H 7.095592 6.201915 7.403478 2.731612 5.611437 41 H 3.363345 5.197757 3.991976 3.175647 4.515181 42 H 3.383825 7.974910 4.651981 6.929188 6.035632 43 H 2.129888 8.030826 4.068929 6.551679 4.537985 44 H 2.770306 5.161484 2.736344 3.615635 2.598244 45 H 4.082553 4.576348 3.811120 2.521923 3.043758 46 H 4.259122 7.278314 6.130761 2.686993 3.056879 47 H 4.443982 8.512806 6.793420 3.945736 2.523152 48 H 3.096885 7.812813 5.662944 3.784149 2.476447 36 37 38 39 40 36 H 0.000000 37 H 2.312727 0.000000 38 H 4.712497 2.460069 0.000000 39 H 6.284216 4.948743 4.291952 0.000000 40 H 4.741645 4.288265 4.949378 2.474931 0.000000 41 H 8.236566 8.837379 10.120300 7.361244 5.465312 42 H 11.078423 12.221538 13.900369 11.585476 9.503449 43 H 9.679529 11.101958 13.072481 11.513852 9.210364 44 H 6.038361 7.059781 8.991080 8.208042 6.030622 45 H 4.822678 5.470508 7.265905 6.564670 4.499383 46 H 5.805101 6.883881 8.462936 6.387045 4.049887 47 H 5.378358 6.980840 8.883912 7.559169 5.167883 48 H 6.704074 8.115531 9.928884 8.089903 5.703766 41 42 43 44 45 41 H 0.000000 42 H 4.280194 0.000000 43 H 4.949065 2.531898 0.000000 44 H 4.441833 5.919180 4.469445 0.000000 45 H 4.561315 7.160709 6.041417 1.774251 0.000000 46 H 3.502547 6.440299 6.089995 4.754743 4.375608 47 H 4.899137 6.910142 6.017424 4.938941 4.825866 48 H 3.542257 5.176071 4.597675 4.434782 4.735684 46 47 48 46 H 0.000000 47 H 1.776317 0.000000 48 H 1.771278 1.771294 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2337602 0.0735347 0.0656228 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.2861418340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.2450345533 Hartrees. 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-44707.chk" B after Tr= 0.055374 -0.017076 0.011612 Rot= 0.999999 0.000432 0.000735 -0.001300 Ang= 0.18 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RCAM-B3LYP) = -1794.79826441 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000081724 0.000054770 -0.000034996 2 9 0.000166659 -0.000102376 -0.000207090 3 9 -0.000132247 -0.000012213 0.000029600 4 8 -0.000224611 -0.000031222 -0.000095153 5 7 -0.000616068 -0.000268976 -0.000257355 6 7 0.000195831 0.000066352 -0.000047860 7 7 0.000321209 -0.000243886 0.000068041 8 7 0.000156865 0.000129374 0.000162369 9 7 -0.000226232 0.000099486 -0.000154945 10 6 0.000114822 0.000141451 -0.000022261 11 6 -0.000145344 0.000066927 0.000330895 12 6 0.000102938 0.000218332 0.000217744 13 6 0.000394779 0.000020424 -0.000444004 14 6 0.000173966 -0.000026387 0.000015806 15 6 0.000029439 -0.000077518 -0.000000608 16 6 -0.000227950 -0.000269652 -0.000144252 17 6 -0.000036503 0.000170487 -0.000158174 18 6 0.000044215 -0.000378412 0.000145925 19 6 0.000190182 -0.000092041 -0.000004149 20 6 -0.000032539 0.000088453 0.000272561 21 6 0.000022558 -0.000182393 -0.000226013 22 6 -0.000060479 0.000127950 -0.000113285 23 6 -0.000072017 0.000105075 0.000005996 24 6 0.000025758 -0.000110824 0.000099837 25 6 -0.000036939 0.000157033 0.000183085 26 6 -0.000453074 -0.000073541 0.000059017 27 6 0.000111423 -0.000012999 -0.000021678 28 6 0.000245692 -0.000051099 0.000028176 29 6 -0.000159661 0.000005152 -0.000067882 30 6 0.000028932 0.000057317 -0.000093670 31 6 -0.000014339 0.000214219 0.000340891 32 1 -0.000064166 0.000079056 -0.000021487 33 1 -0.000050063 0.000021477 -0.000071052 34 1 -0.000024614 -0.000058302 0.000249071 35 1 0.000001485 0.000123041 0.000075490 36 1 0.000021613 -0.000020143 0.000046278 37 1 0.000107986 0.000020746 0.000005176 38 1 0.000030315 -0.000027207 -0.000031156 39 1 0.000003295 0.000000708 0.000024815 40 1 0.000049656 -0.000087307 -0.000122834 41 1 0.000043152 0.000056217 -0.000029575 42 1 0.000040904 0.000021574 -0.000027739 43 1 -0.000041878 -0.000004140 -0.000012355 44 1 0.000069561 -0.000001046 0.000023179 45 1 0.000003435 0.000080483 -0.000109486 46 1 0.000029322 0.000039138 -0.000028817 47 1 -0.000048943 -0.000040271 0.000043722 48 1 0.000023399 0.000006715 0.000120203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616068 RMS 0.000147578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298806 RMS 0.000082084 Search for a local minimum. Step number 238 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 DE= -4.02D-04 DEPred=-4.07D-04 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 8.4090D-02 6.3440D-01 Trust test= 9.88D-01 RLast= 2.11D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00001 0.00043 0.00103 0.00176 0.00310 Eigenvalues --- 0.00376 0.00381 0.00614 0.00800 0.00820 Eigenvalues --- 0.01275 0.01357 0.01451 0.01547 0.01604 Eigenvalues --- 0.01686 0.01767 0.01863 0.01938 0.01957 Eigenvalues --- 0.02023 0.02138 0.02163 0.02172 0.02231 Eigenvalues --- 0.02266 0.02333 0.02379 0.02503 0.02643 Eigenvalues --- 0.02901 0.03102 0.03623 0.03802 0.04076 Eigenvalues --- 0.04426 0.04470 0.04613 0.04905 0.05056 Eigenvalues --- 0.05375 0.05442 0.05563 0.06201 0.06600 Eigenvalues --- 0.07655 0.07773 0.08251 0.09996 0.10347 Eigenvalues --- 0.10749 0.11964 0.12226 0.12593 0.13264 Eigenvalues --- 0.13894 0.14059 0.14387 0.14694 0.15053 Eigenvalues --- 0.15304 0.15399 0.15595 0.15861 0.16006 Eigenvalues --- 0.16422 0.16668 0.17155 0.17392 0.18315 Eigenvalues --- 0.18844 0.19613 0.20090 0.20746 0.21363 Eigenvalues --- 0.21966 0.22115 0.22407 0.22610 0.22676 Eigenvalues --- 0.23386 0.23518 0.24343 0.25175 0.25583 Eigenvalues --- 0.26757 0.26878 0.27227 0.27832 0.28630 Eigenvalues --- 0.29637 0.30946 0.31371 0.32104 0.32656 Eigenvalues --- 0.33010 0.33375 0.33996 0.34457 0.34720 Eigenvalues --- 0.34980 0.35080 0.35231 0.35376 0.35581 Eigenvalues --- 0.35605 0.35775 0.36130 0.36341 0.36693 Eigenvalues --- 0.36873 0.37077 0.38039 0.38500 0.39335 Eigenvalues --- 0.39777 0.40867 0.41350 0.41965 0.42753 Eigenvalues --- 0.43830 0.44689 0.45550 0.45986 0.46820 Eigenvalues --- 0.47947 0.48098 0.48283 0.49953 0.50614 Eigenvalues --- 0.51047 0.52225 0.52892 0.55664 0.60190 Eigenvalues --- 0.62846 0.80107 1.18492 Eigenvalue 1 is 1.14D-05 Eigenvector: D15 D16 D14 D73 D75 1 0.27514 0.26715 0.25795 -0.24825 -0.24228 D74 D76 D18 D19 D17 1 -0.24126 -0.23529 0.19878 0.19079 0.18160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 RFO step: Lambda=-1.19162017D-05. EnCoef did 49 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.12829 0.24859 0.62312 Iteration 1 RMS(Cart)= 0.00913583 RMS(Int)= 0.00002226 Iteration 2 RMS(Cart)= 0.00003780 RMS(Int)= 0.00000368 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28284 0.00000 -0.00007 0.00000 -0.00006 3.28278 R2 3.25236 0.00002 0.00217 0.00000 0.00217 3.25453 R3 2.56864 -0.00027 -0.00236 0.00000 -0.00236 2.56628 R4 2.53464 -0.00012 -0.00095 0.00000 -0.00095 2.53370 R5 2.65139 -0.00013 -0.00102 0.00000 -0.00102 2.65037 R6 1.83957 0.00025 0.00042 0.00000 0.00042 1.83998 R7 2.55352 0.00022 0.00039 0.00000 0.00039 2.55391 R8 2.54581 -0.00006 0.00090 0.00000 0.00090 2.54671 R9 2.72757 -0.00028 -0.00146 0.00000 -0.00146 2.72611 R10 2.48935 0.00005 0.00069 0.00000 0.00069 2.49004 R11 2.56874 -0.00024 -0.00282 0.00000 -0.00282 2.56592 R12 2.48517 0.00023 0.00094 0.00000 0.00094 2.48611 R13 2.45402 0.00017 0.00184 0.00000 0.00184 2.45586 R14 2.60900 0.00002 -0.00026 0.00000 -0.00026 2.60874 R15 2.18589 -0.00029 -0.00010 0.00000 -0.00010 2.18579 R16 2.04197 -0.00007 -0.00032 0.00000 -0.00032 2.04165 R17 2.04179 0.00009 0.00129 0.00000 0.00129 2.04307 R18 2.92967 0.00019 0.00268 0.00000 0.00268 2.93234 R19 2.06074 -0.00006 -0.00028 0.00000 -0.00028 2.06046 R20 2.05914 -0.00013 0.00042 0.00000 0.00042 2.05955 R21 2.95052 0.00005 -0.00069 0.00000 -0.00069 2.94982 R22 2.87867 0.00002 0.00057 0.00000 0.00057 2.87924 R23 2.89784 -0.00002 0.00055 0.00000 0.00055 2.89839 R24 2.84346 0.00003 -0.00048 0.00000 -0.00048 2.84298 R25 2.06364 0.00005 0.00059 0.00000 0.00059 2.06422 R26 2.06136 -0.00000 -0.00015 0.00000 -0.00015 2.06121 R27 2.06376 0.00007 0.00037 0.00000 0.00037 2.06412 R28 2.06286 -0.00011 -0.00096 0.00000 -0.00096 2.06191 R29 2.57707 0.00007 0.00067 0.00000 0.00066 2.57773 R30 2.03913 0.00003 0.00076 0.00000 0.00076 2.03990 R31 2.78316 -0.00007 -0.00024 0.00000 -0.00024 2.78292 R32 2.71145 -0.00013 0.00139 0.00000 0.00139 2.71285 R33 2.64265 -0.00030 -0.00129 0.00000 -0.00129 2.64136 R34 2.64073 0.00000 0.00034 0.00000 0.00034 2.64107 R35 2.61466 -0.00017 -0.00034 0.00000 -0.00034 2.61432 R36 2.04922 -0.00008 -0.00050 0.00000 -0.00050 2.04872 R37 2.64112 -0.00010 -0.00027 0.00000 -0.00027 2.64085 R38 2.04830 -0.00003 0.00023 0.00000 0.00023 2.04853 R39 2.63958 -0.00021 0.00063 0.00000 0.00063 2.64021 R40 2.61622 -0.00005 -0.00005 0.00000 -0.00005 2.61617 R41 2.04826 -0.00001 0.00036 0.00000 0.00036 2.04862 R42 2.04608 0.00013 0.00056 0.00000 0.00056 2.04664 R43 2.62911 0.00017 0.00051 0.00000 0.00051 2.62962 R44 2.63073 0.00001 0.00017 0.00000 0.00017 2.63090 R45 2.61588 0.00001 0.00041 0.00000 0.00041 2.61629 R46 2.04318 -0.00001 -0.00031 0.00000 -0.00031 2.04287 R47 2.61445 0.00012 0.00072 0.00000 0.00072 2.61517 R48 2.62533 -0.00001 -0.00066 0.00000 -0.00066 2.62467 R49 2.04644 0.00004 0.00017 0.00000 0.00017 2.04661 R50 2.61070 0.00013 0.00100 0.00000 0.00100 2.61169 R51 2.04706 0.00003 0.00020 0.00000 0.00020 2.04725 A1 1.56004 -0.00005 -0.00090 0.00000 -0.00091 1.55913 A2 1.87150 -0.00003 -0.00263 0.00000 -0.00263 1.86887 A3 1.91193 -0.00022 -0.00109 0.00000 -0.00109 1.91084 A4 2.10182 0.00015 0.00147 0.00000 0.00148 2.10330 A5 2.26623 0.00007 -0.00009 0.00000 -0.00008 2.26615 A6 1.78712 0.00016 0.00042 0.00000 0.00041 1.78754 A7 1.78766 0.00004 0.00045 0.00000 0.00045 1.78811 A8 1.96264 -0.00001 0.00067 0.00000 0.00067 1.96332 A9 2.00994 -0.00006 0.00029 0.00000 0.00030 2.01024 A10 2.12338 0.00008 -0.00123 0.00000 -0.00123 2.12215 A11 2.14984 -0.00002 0.00094 0.00000 0.00094 2.15079 A12 1.92805 0.00008 -0.00006 0.00000 -0.00006 1.92799 A13 2.14318 -0.00005 -0.00219 0.00000 -0.00219 2.14100 A14 2.21195 -0.00004 0.00224 0.00000 0.00224 2.21419 A15 1.95324 -0.00009 -0.00140 0.00000 -0.00139 1.95185 A16 1.91169 -0.00002 0.00076 0.00000 0.00076 1.91245 A17 1.85297 0.00004 -0.00013 0.00000 -0.00012 1.85284 A18 1.92489 0.00007 0.00165 0.00000 0.00165 1.92654 A19 1.91779 0.00003 -0.00057 0.00000 -0.00057 1.91723 A20 1.90140 -0.00003 -0.00038 0.00000 -0.00039 1.90102 A21 1.91769 0.00001 0.00251 0.00000 0.00251 1.92020 A22 1.92664 -0.00019 -0.00137 0.00000 -0.00137 1.92528 A23 1.86467 0.00017 0.00167 0.00000 0.00167 1.86634 A24 1.91947 0.00011 -0.00074 0.00000 -0.00073 1.91873 A25 1.90686 -0.00011 -0.00146 0.00000 -0.00146 1.90540 A26 1.92773 0.00001 -0.00055 0.00000 -0.00054 1.92718 A27 1.93867 -0.00006 0.00128 0.00000 0.00128 1.93995 A28 1.92663 0.00029 0.00301 0.00000 0.00302 1.92965 A29 1.88568 -0.00011 -0.00331 0.00000 -0.00331 1.88237 A30 1.91164 -0.00022 -0.00091 0.00000 -0.00090 1.91075 A31 1.90718 0.00015 0.00272 0.00000 0.00271 1.90990 A32 1.89322 -0.00005 -0.00292 0.00000 -0.00292 1.89030 A33 1.91454 -0.00001 -0.00184 0.00000 -0.00184 1.91271 A34 1.93123 -0.00001 0.00067 0.00000 0.00067 1.93190 A35 1.93027 -0.00006 -0.00119 0.00000 -0.00119 1.92908 A36 1.90110 0.00002 0.00116 0.00000 0.00115 1.90225 A37 1.89378 0.00001 -0.00025 0.00000 -0.00024 1.89353 A38 1.89219 0.00005 0.00150 0.00000 0.00150 1.89369 A39 1.98365 0.00003 0.00031 0.00000 0.00031 1.98396 A40 2.13874 -0.00013 0.00001 0.00000 0.00001 2.13875 A41 2.16065 0.00010 -0.00030 0.00000 -0.00030 2.16034 A42 1.92827 0.00011 0.00116 0.00000 0.00116 1.92944 A43 2.11462 -0.00001 0.00183 0.00000 0.00185 2.11647 A44 2.24006 -0.00010 -0.00318 0.00000 -0.00316 2.23690 A45 1.99007 -0.00008 -0.00121 0.00000 -0.00121 1.98885 A46 2.08328 -0.00005 -0.00018 0.00000 -0.00018 2.08310 A47 2.20975 0.00014 0.00141 0.00000 0.00141 2.21116 A48 2.11538 0.00002 0.00081 0.00000 0.00081 2.11619 A49 2.09207 -0.00003 -0.00096 0.00000 -0.00096 2.09111 A50 2.07573 0.00001 0.00015 0.00000 0.00015 2.07588 A51 2.10804 0.00001 0.00036 0.00000 0.00037 2.10841 A52 2.09618 0.00003 -0.00058 0.00000 -0.00058 2.09560 A53 2.07881 -0.00004 0.00022 0.00000 0.00022 2.07904 A54 2.09149 0.00001 -0.00027 0.00000 -0.00027 2.09122 A55 2.10177 0.00003 0.00093 0.00000 0.00094 2.10271 A56 2.08987 -0.00004 -0.00065 0.00000 -0.00065 2.08922 A57 2.09363 0.00008 0.00030 0.00000 0.00031 2.09394 A58 2.09814 -0.00012 -0.00069 0.00000 -0.00068 2.09745 A59 2.09141 0.00005 0.00037 0.00000 0.00037 2.09178 A60 2.09316 -0.00007 -0.00064 0.00000 -0.00064 2.09252 A61 2.08978 0.00001 0.00014 0.00000 0.00014 2.08992 A62 2.10025 0.00006 0.00050 0.00000 0.00050 2.10075 A63 2.10647 -0.00000 0.00004 0.00000 0.00004 2.10651 A64 2.08053 0.00007 -0.00004 0.00000 -0.00004 2.08049 A65 2.09619 -0.00006 -0.00001 0.00000 -0.00001 2.09618 A66 2.10555 -0.00004 -0.00048 0.00000 -0.00047 2.10508 A67 2.13181 0.00010 0.00034 0.00000 0.00035 2.13217 A68 2.04543 -0.00006 0.00015 0.00000 0.00015 2.04558 A69 2.09110 0.00002 0.00026 0.00000 0.00026 2.09136 A70 2.08967 0.00004 -0.00067 0.00000 -0.00067 2.08900 A71 2.10236 -0.00006 0.00042 0.00000 0.00043 2.10279 A72 2.07157 0.00002 0.00073 0.00000 0.00073 2.07230 A73 2.07426 -0.00003 -0.00032 0.00000 -0.00032 2.07394 A74 2.13735 0.00001 -0.00041 0.00000 -0.00041 2.13694 A75 2.06448 -0.00002 0.00002 0.00000 0.00002 2.06451 A76 2.09284 -0.00002 -0.00076 0.00000 -0.00076 2.09208 A77 2.12586 0.00004 0.00073 0.00000 0.00073 2.12660 A78 2.07797 0.00000 0.00066 0.00000 0.00066 2.07863 A79 2.12701 0.00001 0.00056 0.00000 0.00056 2.12757 A80 2.07821 -0.00001 -0.00123 0.00000 -0.00123 2.07698 A81 2.07954 0.00004 0.00068 0.00000 0.00069 2.08023 A82 2.05355 -0.00008 -0.00003 0.00000 -0.00002 2.05353 A83 2.15004 0.00004 -0.00070 0.00000 -0.00069 2.14935 A84 3.14021 -0.00008 0.00028 0.00000 0.00028 3.14049 A85 3.14378 0.00004 -0.00009 0.00000 -0.00009 3.14368 D1 -0.00030 -0.00001 0.00080 0.00000 0.00080 0.00050 D2 3.12315 0.00002 0.00202 0.00000 0.00201 3.12517 D3 0.00822 -0.00002 -0.00184 0.00000 -0.00184 0.00638 D4 -3.11207 -0.00001 0.00422 0.00000 0.00419 -3.10788 D5 1.16402 -0.00001 0.00677 0.00000 0.00677 1.17079 D6 -0.95589 -0.00003 0.00693 0.00000 0.00693 -0.94896 D7 -3.05252 -0.00004 0.00736 0.00000 0.00736 -3.04516 D8 0.00960 -0.00003 -0.00071 0.00000 -0.00071 0.00888 D9 3.07343 -0.00001 0.00313 0.00000 0.00314 3.07656 D10 -0.01266 0.00009 0.00170 0.00000 0.00170 -0.01096 D11 3.13194 -0.00000 0.00265 0.00000 0.00266 3.13461 D12 -3.06689 0.00007 -0.00270 0.00000 -0.00270 -3.06960 D13 0.07771 -0.00002 -0.00174 0.00000 -0.00174 0.07597 D14 -1.59744 0.00002 -0.00724 0.00000 -0.00723 -1.60467 D15 2.54539 0.00001 -0.00892 0.00000 -0.00892 2.53647 D16 0.49495 0.00003 -0.00878 0.00000 -0.00879 0.48617 D17 1.44866 0.00003 -0.00253 0.00000 -0.00253 1.44613 D18 -0.69169 0.00001 -0.00422 0.00000 -0.00422 -0.69591 D19 -2.74213 0.00004 -0.00408 0.00000 -0.00408 -2.74622 D20 -0.00382 -0.00004 -0.00048 0.00000 -0.00048 -0.00430 D21 3.13191 -0.00003 0.00057 0.00000 0.00057 3.13248 D22 -0.00344 0.00010 0.00145 0.00000 0.00145 -0.00199 D23 -3.13907 0.00008 0.00039 0.00000 0.00039 -3.13867 D24 0.00949 -0.00011 -0.00182 0.00000 -0.00182 0.00767 D25 -3.13526 -0.00001 -0.00286 0.00000 -0.00285 -3.13811 D26 -0.00772 0.00004 0.00047 0.00000 0.00047 -0.00724 D27 -3.13091 0.00001 -0.00077 0.00000 -0.00077 -3.13168 D28 0.01444 -0.00006 -0.00197 0.00000 -0.00197 0.01247 D29 -3.14052 0.00001 -0.00025 0.00000 -0.00025 -3.14077 D30 0.88473 0.00012 -0.00371 0.00000 -0.00372 0.88102 D31 3.00894 -0.00003 -0.00427 0.00000 -0.00427 3.00467 D32 -1.15569 -0.00002 -0.00632 0.00000 -0.00633 -1.16201 D33 3.01756 0.00008 -0.00254 0.00000 -0.00254 3.01502 D34 -1.14142 -0.00007 -0.00309 0.00000 -0.00309 -1.14452 D35 0.97714 -0.00006 -0.00515 0.00000 -0.00515 0.97199 D36 -1.16926 0.00012 -0.00234 0.00000 -0.00234 -1.17160 D37 0.95494 -0.00004 -0.00289 0.00000 -0.00289 0.95206 D38 3.07351 -0.00003 -0.00495 0.00000 -0.00495 3.06856 D39 -1.01690 0.00002 -0.00302 0.00000 -0.00301 -1.01991 D40 1.10713 -0.00009 -0.00121 0.00000 -0.00121 1.10592 D41 -3.10850 -0.00006 -0.00501 0.00000 -0.00501 -3.11351 D42 -3.13576 0.00005 -0.00478 0.00000 -0.00477 -3.14053 D43 -1.01173 -0.00006 -0.00297 0.00000 -0.00298 -1.01470 D44 1.05583 -0.00002 -0.00677 0.00000 -0.00677 1.04905 D45 1.04139 0.00012 -0.00214 0.00000 -0.00214 1.03925 D46 -3.11776 0.00000 -0.00034 0.00000 -0.00034 -3.11810 D47 -1.05021 0.00004 -0.00413 0.00000 -0.00414 -1.05435 D48 -0.02935 -0.00007 -0.00297 0.00000 -0.00297 -0.03233 D49 -3.14001 -0.00003 -0.00455 0.00000 -0.00456 3.13862 D50 2.04435 -0.00002 0.00017 0.00000 0.00017 2.04452 D51 -1.06630 0.00002 -0.00141 0.00000 -0.00141 -1.06772 D52 -2.12528 0.00005 -0.00202 0.00000 -0.00202 -2.12731 D53 1.04725 0.00009 -0.00360 0.00000 -0.00360 1.04364 D54 0.99547 0.00005 0.00403 0.00000 0.00403 0.99950 D55 3.09340 0.00007 0.00470 0.00000 0.00470 3.09810 D56 -1.09276 0.00009 0.00623 0.00000 0.00624 -1.08653 D57 -1.13728 -0.00013 -0.00001 0.00000 -0.00001 -1.13730 D58 0.96064 -0.00011 0.00066 0.00000 0.00066 0.96130 D59 3.05767 -0.00009 0.00219 0.00000 0.00219 3.05986 D60 3.07422 -0.00002 0.00246 0.00000 0.00245 3.07668 D61 -1.11104 -0.00000 0.00313 0.00000 0.00313 -1.10791 D62 0.98599 0.00002 0.00466 0.00000 0.00466 0.99065 D63 2.38616 -0.00001 -0.00616 0.00000 -0.00616 2.38000 D64 -0.77543 0.00003 -0.00481 0.00000 -0.00481 -0.78023 D65 -1.75709 -0.00003 -0.00316 0.00000 -0.00316 -1.76025 D66 1.36451 0.00001 -0.00181 0.00000 -0.00181 1.36270 D67 0.32322 -0.00001 -0.00213 0.00000 -0.00213 0.32109 D68 -2.83836 0.00002 -0.00078 0.00000 -0.00078 -2.83914 D69 -0.01435 0.00005 0.00253 0.00000 0.00252 -0.01183 D70 -3.14143 -0.00002 0.00066 0.00000 0.00067 -3.14076 D71 3.10400 0.00004 -0.00393 0.00000 -0.00394 3.10005 D72 -0.02308 -0.00004 -0.00579 0.00000 -0.00580 -0.02888 D73 2.86110 -0.00005 0.00059 0.00000 0.00059 2.86170 D74 -0.28111 -0.00006 -0.00094 0.00000 -0.00094 -0.28204 D75 -0.29570 0.00002 0.00253 0.00000 0.00253 -0.29317 D76 2.84527 0.00001 0.00100 0.00000 0.00100 2.84627 D77 3.12785 0.00001 0.00049 0.00000 0.00049 3.12834 D78 -0.03240 -0.00003 0.00126 0.00000 0.00126 -0.03114 D79 -0.01313 0.00002 0.00201 0.00000 0.00201 -0.01113 D80 3.10981 -0.00003 0.00278 0.00000 0.00278 3.11258 D81 -3.13209 0.00002 -0.00044 0.00000 -0.00043 -3.13252 D82 0.00638 -0.00004 -0.00295 0.00000 -0.00295 0.00343 D83 0.00890 0.00001 -0.00193 0.00000 -0.00193 0.00697 D84 -3.13582 -0.00004 -0.00445 0.00000 -0.00445 -3.14026 D85 0.00773 -0.00003 -0.00113 0.00000 -0.00113 0.00659 D86 3.13872 -0.00001 0.00161 0.00000 0.00160 3.14032 D87 -3.11540 0.00001 -0.00189 0.00000 -0.00189 -3.11728 D88 0.01560 0.00004 0.00085 0.00000 0.00085 0.01645 D89 3.13930 0.00005 -0.00175 0.00000 -0.00175 3.13755 D90 0.00203 0.00001 0.00015 0.00000 0.00015 0.00219 D91 0.00824 0.00002 -0.00448 0.00000 -0.00448 0.00376 D92 -3.12903 -0.00001 -0.00257 0.00000 -0.00257 -3.13160 D93 3.13972 -0.00001 0.00183 0.00000 0.00183 3.14155 D94 -0.00004 -0.00002 0.00229 0.00000 0.00229 0.00225 D95 -0.00621 0.00002 -0.00007 0.00000 -0.00007 -0.00628 D96 3.13722 0.00002 0.00038 0.00000 0.00038 3.13760 D97 0.00067 -0.00003 0.00098 0.00000 0.00098 0.00164 D98 -3.13778 0.00002 0.00352 0.00000 0.00352 -3.13426 D99 3.14041 -0.00003 0.00052 0.00000 0.00052 3.14093 D100 0.00197 0.00003 0.00306 0.00000 0.00306 0.00503 D101 -3.11120 -0.00001 -0.00404 0.00000 -0.00404 -3.11523 D102 0.01905 -0.00000 -0.00257 0.00000 -0.00257 0.01648 D103 0.00094 -0.00005 -0.00253 0.00000 -0.00253 -0.00158 D104 3.13119 -0.00005 -0.00106 0.00000 -0.00106 3.13013 D105 -0.02153 -0.00006 0.00549 0.00000 0.00549 -0.01604 D106 3.10869 0.00001 0.00328 0.00000 0.00328 3.11197 D107 -3.13319 -0.00002 0.00397 0.00000 0.00397 -3.12923 D108 -0.00297 0.00006 0.00176 0.00000 0.00176 -0.00121 D109 3.14057 0.00005 0.00080 0.00000 0.00080 3.14138 D110 0.00153 0.00001 0.00064 0.00000 0.00064 0.00217 D111 0.01041 0.00004 -0.00067 0.00000 -0.00067 0.00975 D112 -3.12863 0.00001 -0.00083 0.00000 -0.00083 -3.12946 D113 -3.14109 -0.00001 0.00196 0.00000 0.00197 -3.13912 D114 -0.00069 -0.00003 0.00134 0.00000 0.00134 0.00066 D115 -0.00205 0.00003 0.00213 0.00000 0.00213 0.00008 D116 3.13835 0.00001 0.00151 0.00000 0.00151 3.13986 D117 0.00007 -0.00002 -0.00288 0.00000 -0.00288 -0.00281 D118 3.14088 0.00001 -0.00169 0.00000 -0.00169 3.13919 D119 -3.14031 -0.00000 -0.00225 0.00000 -0.00225 3.14063 D120 0.00050 0.00003 -0.00105 0.00000 -0.00105 -0.00055 D121 3.13286 0.00006 -0.00119 0.00000 -0.00119 3.13167 D122 0.00248 -0.00002 0.00098 0.00000 0.00098 0.00346 D123 -0.00797 0.00003 -0.00235 0.00000 -0.00235 -0.01032 D124 -3.13835 -0.00005 -0.00018 0.00000 -0.00018 -3.13853 Item Value Threshold Converged? Maximum Force 0.000299 0.000002 NO RMS Force 0.000082 0.000001 NO Maximum Displacement 0.039508 0.000006 NO RMS Displacement 0.009140 0.000004 NO Predicted change in Energy=-1.944304D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998235 7.897847 6.637548 2 9 0 -2.039318 10.793284 2.851760 3 9 0 2.344686 9.513080 -0.058184 4 8 0 1.072240 8.404920 4.427370 5 7 0 1.128175 11.126507 5.113044 6 7 0 2.094771 10.835415 6.011620 7 7 0 2.809163 12.414231 4.562725 8 7 0 -0.504079 7.375417 6.476862 9 7 0 3.791757 4.361801 12.007709 10 6 0 3.075735 11.633327 5.641067 11 6 0 1.579030 12.063275 4.255497 12 6 0 -0.117459 10.398861 5.115712 13 6 0 -0.071702 9.172950 4.165496 14 6 0 -1.358437 8.308599 4.349522 15 6 0 -1.341405 7.086503 3.422910 16 6 0 -1.489548 7.853622 5.777510 17 6 0 -2.210437 7.225445 8.013523 18 6 0 -0.887150 7.019312 7.754436 19 6 0 3.003563 4.813043 11.291457 20 6 0 0.113684 6.459953 8.678647 21 6 0 -0.126296 6.394145 10.054067 22 6 0 0.814044 5.852541 10.912163 23 6 0 2.023360 5.371185 10.403448 24 6 0 2.277865 5.441625 9.031495 25 6 0 1.328437 5.980973 8.180434 26 6 0 0.040438 9.659547 2.726021 27 6 0 1.158476 9.348795 1.958040 28 6 0 1.257856 9.825650 0.662077 29 6 0 0.278682 10.614677 0.084321 30 6 0 -0.840989 10.934082 0.841554 31 6 0 -0.937922 10.453405 2.133689 32 1 0 4.017224 11.656348 6.170522 33 1 0 0.978312 12.448496 3.443326 34 1 0 0.961260 8.020042 5.314837 35 1 0 -2.220089 8.935275 4.108607 36 1 0 -2.756835 6.997367 8.916118 37 1 0 -1.050972 6.784951 10.463450 38 1 0 0.622900 5.805216 11.978165 39 1 0 3.218099 5.071096 8.639188 40 1 0 1.519375 6.031021 7.115540 41 1 0 1.947823 8.743789 2.381769 42 1 0 0.400026 10.966477 -0.932754 43 1 0 -1.641487 11.549223 0.448525 44 1 0 -0.931615 11.067296 4.834281 45 1 0 -0.272153 10.066062 6.141933 46 1 0 -0.446711 6.493342 3.616326 47 1 0 -2.223400 6.463938 3.589010 48 1 0 -1.330105 7.399054 2.377580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.861612 0.000000 3 F 8.717145 5.415366 0.000000 4 O 4.659483 4.227130 4.792425 0.000000 5 N 5.456704 3.906080 5.551995 2.807190 0.000000 6 N 5.912681 5.203574 6.217198 3.076153 1.351473 7 N 7.643853 5.390978 5.475876 4.371475 2.187876 8 N 2.553345 5.213458 7.442574 2.782998 4.312185 9 N 9.351270 12.617322 13.199071 9.011333 10.019597 10 C 7.199993 5.886397 6.124651 3.988692 2.080544 11 C 6.631464 4.083602 5.069278 3.697288 1.347661 12 C 4.107302 2.995763 5.797928 2.421776 1.442595 13 C 4.037515 2.867560 4.877919 1.402516 2.480713 14 C 2.844770 2.980025 5.881477 2.433830 3.834947 15 C 3.706381 3.814907 5.620815 2.927943 5.027625 16 C 1.737170 4.183763 7.177080 2.947807 4.243320 17 C 1.722225 6.277145 9.546459 5.002762 5.897236 18 C 2.544788 6.293377 8.814799 4.102254 5.282759 19 C 8.197345 11.507494 12.301984 7.984189 9.030487 20 C 3.989695 7.574021 9.520041 4.772325 5.959819 21 C 4.709752 8.653630 10.866975 6.094213 6.955764 22 C 6.081865 9.875359 11.665802 6.973797 7.844946 23 C 6.766273 10.145566 11.256301 6.769172 7.868511 24 C 6.292952 9.244861 9.960094 5.606480 6.999567 25 C 4.977449 7.930629 9.021274 4.475114 5.993789 26 C 5.257106 2.372036 3.617017 2.352295 3.005499 27 C 6.425052 3.620935 2.345047 2.644981 3.621495 28 C 7.585314 4.074602 1.340775 4.028692 4.638982 29 C 7.814354 3.614379 2.345677 4.937087 5.125589 30 C 6.889556 2.344514 3.602402 4.786980 4.707468 31 C 5.573195 1.358019 4.057591 3.673964 3.687598 32 H 7.972522 6.959940 6.796158 4.720518 3.121793 33 H 6.835524 3.492244 4.769090 4.162651 2.134964 34 H 4.176374 4.770859 5.745641 0.973677 3.117485 35 H 2.842061 2.250453 6.207511 3.349973 4.125684 36 H 2.461913 7.190288 10.625085 6.065631 6.826893 37 H 4.434850 8.659179 11.387623 6.600499 7.226661 38 H 6.783356 10.735898 12.711668 7.998430 8.700651 39 H 7.116171 9.689075 9.805016 5.784332 7.312282 40 H 4.911448 7.315960 8.016745 3.614082 5.488808 41 H 6.579572 4.507617 2.588953 2.250769 3.716051 42 H 8.847267 4.505878 2.580492 5.978659 6.091591 43 H 7.312818 2.550539 4.504688 5.751710 5.441273 44 H 4.191431 2.287462 6.089824 3.356971 2.079411 45 H 3.518283 3.804860 6.752413 2.739801 2.035700 46 H 4.196510 4.648705 5.514775 2.572768 5.117290 47 H 3.456884 4.395527 6.592929 3.915547 5.940984 48 H 4.602041 3.499803 4.889391 3.314312 5.236393 6 7 8 9 10 6 N 0.000000 7 N 2.258830 0.000000 8 N 4.352247 6.327017 0.000000 9 N 8.985573 11.010672 7.624064 0.000000 10 C 1.317674 1.357826 5.625249 9.691332 0.000000 11 C 2.203995 1.315593 5.590154 11.149244 2.084414 12 C 2.426353 3.596196 3.338176 9.961309 3.463581 13 C 3.296295 4.354661 2.959813 9.978666 4.258770 14 C 4.590426 5.854106 2.475143 10.037407 5.690676 15 C 5.706405 6.849166 3.179813 10.366876 6.716023 16 C 4.668322 6.383868 1.299586 8.882588 5.928456 17 C 5.964420 8.001743 2.301190 7.757597 7.280219 18 C 5.147028 7.277012 1.380488 6.858926 6.438938 19 C 8.060492 10.153407 6.484568 1.156671 8.857110 20 C 5.493851 7.723978 2.463242 5.386383 6.690623 21 C 6.403077 8.661015 3.728540 4.826829 7.561521 22 C 7.105252 9.346210 4.871189 3.505610 8.143537 23 C 7.010782 9.183465 5.081630 2.592245 7.937393 24 C 6.184346 8.298760 4.243219 3.509378 7.104138 25 C 5.371836 7.527760 2.864392 4.830910 6.438210 26 C 4.049458 4.315971 4.425219 11.326440 4.648261 27 C 4.417940 4.348108 5.203659 11.523893 4.739162 28 C 5.507963 4.931770 6.551320 12.845141 5.600243 29 C 6.203207 5.449571 7.209029 13.914285 6.303854 30 C 5.946259 5.418630 6.673403 13.760095 6.234179 31 C 4.937763 4.877058 5.340916 12.528917 5.459245 32 H 2.096428 2.149142 6.233971 9.345266 1.080396 33 H 3.231817 2.146216 6.093928 12.110275 3.145432 34 H 3.113949 4.825901 1.978146 8.135660 4.199198 35 H 5.084290 6.132106 3.314587 10.929536 6.137888 36 H 6.834090 8.903638 3.341825 7.706374 8.138609 37 H 6.791225 9.022637 4.067016 5.631023 7.986979 38 H 7.941597 10.170918 5.830947 3.482237 8.952212 39 H 6.433766 8.408710 4.882637 3.489859 7.216084 40 H 4.963056 6.994697 2.511907 5.646532 5.998514 41 H 4.191934 4.355527 4.965285 10.735951 4.499404 42 H 7.149382 6.172537 8.283449 14.919154 7.128760 43 H 6.739226 6.122350 7.419920 14.655849 7.015821 44 H 3.255596 3.985146 4.063352 10.896420 4.126759 45 H 2.492231 4.183575 2.721312 9.135715 3.730354 46 H 5.572267 6.822999 2.993996 9.639677 6.551843 47 H 6.604956 7.853712 3.482320 10.558200 7.682080 48 H 6.061731 6.860057 4.181745 11.322444 6.927542 11 12 13 14 15 11 C 0.000000 12 C 2.527513 0.000000 13 C 3.329714 1.551729 0.000000 14 C 4.768139 2.548778 1.560979 0.000000 15 C 5.830130 3.916036 2.552811 1.533759 0.000000 16 C 5.427142 2.966285 2.519822 1.504441 2.480838 17 C 7.203292 4.780003 4.813967 3.914592 4.674211 18 C 6.615602 4.356219 4.264224 3.671214 4.355798 19 C 10.202935 8.892804 8.901986 8.912710 9.271537 20 C 7.287572 5.316289 5.269085 4.932135 5.489319 21 C 8.286772 6.358080 6.511529 6.142079 6.777027 22 C 9.136171 7.425333 7.571471 7.336221 7.890344 23 C 9.098286 7.603998 7.599655 7.530934 7.936742 24 C 8.194192 6.756117 6.566673 6.585066 6.874661 25 C 7.243088 5.567843 5.316844 5.226186 5.566354 26 C 3.237974 2.506420 1.523627 2.533311 3.002615 27 C 3.581002 3.563922 2.533204 3.624368 3.676033 28 C 4.245326 4.696268 3.803641 4.769034 4.677744 29 C 4.603049 5.051574 4.342503 5.117626 5.120436 30 C 4.334349 4.367881 3.839528 4.412115 4.660223 31 C 3.664533 3.093315 2.553065 3.112385 3.627798 32 H 3.126931 4.448539 5.187168 6.589476 7.559614 33 H 1.081147 2.863318 3.514720 4.839456 5.842300 34 H 4.225113 2.619555 1.928002 2.529050 3.123004 35 H 4.923340 2.752707 2.162243 1.092341 2.158755 36 H 8.135388 5.742782 5.874649 4.952640 5.673334 37 H 8.562493 6.521509 6.806301 6.308419 7.052977 38 H 9.985844 8.291138 8.535918 8.269753 8.870884 39 H 8.413908 7.205963 6.903760 7.058847 7.215296 40 H 6.676189 5.075093 4.594127 4.595652 4.788906 41 H 3.829603 3.805141 2.728432 3.872054 3.827479 42 H 5.432400 6.097042 5.425073 6.169193 6.087577 43 H 5.012886 5.042681 4.682603 5.079325 5.371488 44 H 2.762300 1.090348 2.185239 2.833298 4.243419 45 H 3.312760 1.089869 2.178102 2.735219 4.173027 46 H 5.961236 4.196385 2.760891 2.159625 1.090747 47 H 6.801122 4.716930 3.507263 2.174698 1.092288 48 H 5.809010 4.238716 2.815480 2.171780 1.091114 16 17 18 19 20 16 C 0.000000 17 C 2.431880 0.000000 18 C 2.228720 1.364077 0.000000 19 C 7.735423 6.614403 5.702261 0.000000 20 C 3.595728 2.535726 1.472656 4.229715 0.000000 21 C 4.719902 3.032907 2.501607 3.718471 1.397749 22 C 5.972899 4.408454 3.771824 2.453245 2.418273 23 C 6.316828 5.203370 4.266691 1.435576 2.794140 24 C 5.531686 4.935903 3.759959 2.455439 2.417680 25 C 4.149928 3.755023 2.483636 3.721366 1.397592 26 C 3.861839 6.240911 5.754669 10.277908 6.758441 27 C 4.882205 7.247556 6.573377 10.539927 7.389422 28 C 6.132273 8.534277 7.923266 11.880969 8.769404 29 C 6.569814 8.975235 8.550817 12.910609 9.547324 30 C 5.854359 8.189415 7.944526 12.706225 9.074649 31 C 4.510054 6.827259 6.586984 11.454854 7.738863 32 H 6.703709 7.862144 6.932804 8.607107 6.966407 33 H 5.714158 7.637740 7.179252 11.135301 8.001175 34 H 2.499644 4.239570 3.220205 7.083489 3.803614 35 H 2.118702 4.262860 4.328939 9.791459 5.697278 36 H 3.491425 1.079466 2.201297 6.602703 2.930031 37 H 4.826224 2.746003 2.724063 4.584024 2.155822 38 H 6.863420 5.075750 4.646953 2.668994 3.402176 39 H 6.172000 5.873812 4.629405 2.673415 3.401157 40 H 3.763750 4.018024 2.678856 4.596147 2.145520 41 H 4.913143 7.163320 6.314780 9.795299 6.944829 42 H 7.634657 10.042196 9.628302 13.931061 10.619311 43 H 6.486804 8.732007 8.629337 13.583879 9.834439 44 H 3.395389 5.148085 4.991539 9.813074 6.090928 45 H 2.551420 3.915214 3.501582 8.052460 4.425812 46 H 2.758367 4.793959 4.194590 8.581108 5.093353 47 H 2.694307 4.489585 4.409623 9.453797 5.600570 48 H 3.433886 5.706923 5.408418 10.243306 6.532219 21 22 23 24 25 21 C 0.000000 22 C 1.383438 0.000000 23 C 2.406145 1.397476 0.000000 24 C 2.780816 2.418374 1.397137 0.000000 25 C 2.407791 2.782703 2.407603 1.384418 0.000000 26 C 8.024395 9.061163 9.014706 7.909232 6.703840 27 C 8.713567 9.618666 9.375197 8.157988 7.077379 28 C 10.094582 11.002128 10.738835 9.503013 8.444656 29 C 10.833870 11.840891 11.705661 10.526591 9.387238 30 C 10.295252 11.400805 11.427167 10.342604 9.115858 31 C 8.936930 10.064737 10.148254 9.112571 7.855072 32 H 7.742187 8.150319 7.835587 7.059272 6.593876 33 H 9.032011 9.965798 9.981170 9.056087 8.024439 34 H 5.127048 6.004147 5.834249 4.711181 3.536137 35 H 6.796309 8.062108 8.386574 7.528081 6.156275 36 H 2.928915 4.248058 5.263733 5.270849 4.273609 37 H 1.084136 2.132843 3.384354 3.864735 3.394132 38 H 2.147157 1.084037 2.151604 3.399113 3.866708 39 H 3.864882 3.399493 2.151760 1.084083 2.146893 40 H 3.387482 3.865707 3.391125 2.143263 1.083034 41 H 8.287760 9.078127 8.702156 7.431829 6.453008 42 H 11.911904 12.908361 12.745665 11.547143 10.429161 43 H 11.006229 12.164273 12.275983 11.239726 9.980395 44 H 7.052166 8.196441 8.496657 7.717871 6.494248 45 H 5.367406 6.456677 6.743275 6.019766 4.837905 46 H 6.446473 7.431646 7.309276 6.152518 4.923896 47 H 6.797035 7.951631 8.103434 7.136326 5.824945 48 H 7.835015 8.934661 8.931547 7.818156 6.538495 26 27 28 29 30 26 C 0.000000 27 C 1.391536 0.000000 28 C 2.401991 1.384481 0.000000 29 C 2.819151 2.426380 1.383889 0.000000 30 C 2.439789 2.785235 2.380333 1.388914 0.000000 31 C 1.392213 2.376111 2.716829 2.388733 1.382049 32 H 5.627312 5.589476 6.427172 7.218284 7.247193 33 H 3.028592 3.441900 3.833120 3.890410 3.517459 34 H 3.199666 3.615600 4.999637 5.878464 5.634713 35 H 2.747016 4.026244 4.976690 5.025846 4.070723 36 H 7.295836 8.323083 9.604484 10.014985 9.185138 37 H 8.326000 9.154067 10.518719 11.142759 10.480470 38 H 10.039786 10.641743 12.025843 12.834053 12.347969 39 H 8.131233 8.196248 9.491187 10.609298 10.566640 40 H 5.883990 6.143100 7.490981 8.484531 8.305072 41 H 2.143651 1.081039 2.145651 3.400665 3.866150 42 H 3.901795 3.398357 2.140290 1.083018 2.165487 43 H 3.403929 3.867856 3.379719 2.166349 1.083360 44 H 2.715033 3.948985 4.872654 4.922581 3.995976 45 H 3.454189 4.479523 5.694519 6.107295 5.401023 46 H 3.324878 3.671533 4.768377 5.476008 5.251190 47 H 4.010191 4.734929 5.655723 5.980961 5.426027 48 H 2.666387 3.189128 3.940667 4.264676 3.885233 31 32 33 34 35 31 C 0.000000 32 H 6.503581 0.000000 33 H 3.060635 4.159337 0.000000 34 H 4.432590 4.826369 4.807707 0.000000 35 H 2.801601 7.110542 4.797404 3.523298 0.000000 36 H 7.826492 8.667887 8.580068 5.276297 5.211117 37 H 9.102485 8.236889 9.245316 5.664162 6.809901 38 H 10.997978 8.915486 10.821412 7.029927 8.933633 39 H 9.410805 7.078026 9.297292 4.984065 8.064237 40 H 7.100326 6.227087 7.413629 2.740479 5.608915 41 H 3.363310 5.207694 3.973878 3.178051 4.515543 42 H 3.384734 8.001035 4.656272 6.930285 6.033747 43 H 2.129695 8.048214 4.079323 6.550604 4.534722 44 H 2.769494 5.159799 2.736839 3.619346 2.594664 45 H 4.081580 4.574777 3.810791 2.528160 3.034394 46 H 4.256948 7.287473 6.125723 2.682934 3.057818 47 H 4.436920 8.518845 6.788749 3.942334 2.525371 48 H 3.089069 7.816961 5.653447 3.776699 2.479617 36 37 38 39 40 36 H 0.000000 37 H 2.312860 0.000000 38 H 4.713806 2.460913 0.000000 39 H 6.283871 4.948757 4.292174 0.000000 40 H 4.739396 4.287610 4.949725 2.475604 0.000000 41 H 8.239024 8.839875 10.123313 7.365973 5.472776 42 H 11.077900 12.225547 13.906118 11.589612 9.507192 43 H 9.677991 11.106111 13.078749 11.518188 9.213615 44 H 6.046250 7.073914 9.007835 8.225074 6.047773 45 H 4.825622 5.481583 7.281314 6.585424 4.520956 46 H 5.803318 6.879918 8.458010 6.378303 4.040264 47 H 5.380257 6.981085 8.883313 7.553423 5.160639 48 H 6.704430 8.113958 9.926015 8.081662 5.695552 41 42 43 44 45 41 H 0.000000 42 H 4.280429 0.000000 43 H 4.948842 2.532844 0.000000 44 H 4.438993 5.919639 4.468896 0.000000 45 H 4.562404 7.163362 6.040673 1.774066 0.000000 46 H 3.510333 6.435840 6.084767 4.758109 4.378754 47 H 4.904514 6.899390 6.005114 4.940680 4.827015 48 H 3.543041 5.165091 4.587168 4.432851 4.733132 46 47 48 46 H 0.000000 47 H 1.777143 0.000000 48 H 1.770647 1.772000 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335267 0.0734223 0.0655917 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3130.3708237692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3130.3297410004 Hartrees. 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-44707.chk" B after Tr= -0.007449 0.002876 -0.002512 Rot= 1.000000 -0.000083 -0.000092 0.000184 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RCAM-B3LYP) = -1794.79824484 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000525996 -0.000224709 0.000643202 2 9 -0.000596506 -0.000000154 0.000199662 3 9 0.000180804 -0.000154085 -0.000115138 4 8 -0.000149711 0.000244954 0.000322763 5 7 0.000523385 0.000814028 -0.000266755 6 7 0.000029751 -0.000109971 -0.000002180 7 7 -0.000485594 0.000476781 -0.000860532 8 7 -0.000376559 0.000613157 -0.000795899 9 7 -0.000151740 0.000062404 -0.000083872 10 6 -0.000081082 -0.000855338 0.000672110 11 6 -0.000491531 -0.000125311 0.000237156 12 6 0.000319964 -0.000866201 0.000395198 13 6 -0.000226323 0.000428087 -0.000467021 14 6 -0.000710646 0.000303383 -0.000096551 15 6 0.000105290 0.000289887 0.000334816 16 6 0.000918946 -0.000513994 0.000657713 17 6 -0.000090875 -0.000320523 0.000035184 18 6 -0.000646512 0.000219646 -0.000223056 19 6 -0.000294526 0.000071812 -0.000364391 20 6 0.000149781 -0.000129120 -0.000267227 21 6 -0.000206219 -0.000063612 0.000052530 22 6 0.000104592 -0.000226406 0.000076589 23 6 0.000552696 0.000085110 0.000076141 24 6 -0.000070009 -0.000134885 0.000307767 25 6 0.000005892 0.000020134 -0.000025089 26 6 -0.000285253 -0.000249657 0.000008593 27 6 -0.000125413 0.000024652 -0.000196934 28 6 -0.000278801 0.000145391 0.000363458 29 6 0.000236963 -0.000139478 -0.000044741 30 6 -0.000360711 -0.000049465 0.000264406 31 6 0.000989600 0.000256283 -0.000337342 32 1 0.000082277 0.000126360 0.000000703 33 1 0.000459297 -0.000061218 0.000174130 34 1 0.000342539 -0.000179871 0.000223457 35 1 -0.000028230 -0.000278835 -0.000207594 36 1 -0.000054411 0.000241851 -0.000247469 37 1 -0.000021944 0.000137841 0.000137276 38 1 0.000002383 0.000107783 -0.000121370 39 1 -0.000129865 0.000042810 0.000066037 40 1 0.000071540 0.000063882 0.000101008 41 1 0.000156661 -0.000053955 -0.000031266 42 1 0.000000537 0.000081385 0.000049059 43 1 0.000034503 -0.000031030 -0.000059983 44 1 0.000014089 -0.000065831 -0.000130662 45 1 0.000017016 0.000096009 -0.000171952 46 1 0.000007199 -0.000123677 -0.000058592 47 1 0.000112840 0.000052635 0.000009926 48 1 -0.000082078 -0.000048941 -0.000233267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000989600 RMS 0.000317649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001092976 RMS 0.000178267 Search for a local minimum. Step number 239 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 DE= 1.96D-05 DEPred=-1.94D-05 R=-1.01D+00 Trust test=-1.01D+00 RLast= 3.86D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00001 0.00043 0.00103 0.00176 0.00309 Eigenvalues --- 0.00377 0.00381 0.00613 0.00799 0.00819 Eigenvalues --- 0.01276 0.01357 0.01449 0.01547 0.01604 Eigenvalues --- 0.01685 0.01767 0.01862 0.01938 0.01958 Eigenvalues --- 0.02022 0.02138 0.02163 0.02171 0.02231 Eigenvalues --- 0.02267 0.02333 0.02379 0.02503 0.02643 Eigenvalues --- 0.02903 0.03102 0.03622 0.03803 0.04078 Eigenvalues --- 0.04428 0.04467 0.04612 0.04905 0.05058 Eigenvalues --- 0.05376 0.05451 0.05566 0.06200 0.06607 Eigenvalues --- 0.07654 0.07767 0.08249 0.09989 0.10355 Eigenvalues --- 0.10740 0.11961 0.12221 0.12594 0.13266 Eigenvalues --- 0.13891 0.14068 0.14387 0.14695 0.15057 Eigenvalues --- 0.15304 0.15399 0.15595 0.15863 0.16010 Eigenvalues --- 0.16423 0.16663 0.17158 0.17389 0.18328 Eigenvalues --- 0.18848 0.19613 0.20090 0.20739 0.21359 Eigenvalues --- 0.21967 0.22114 0.22412 0.22614 0.22672 Eigenvalues --- 0.23381 0.23513 0.24343 0.25166 0.25549 Eigenvalues --- 0.26740 0.26883 0.27201 0.27832 0.28638 Eigenvalues --- 0.29648 0.30918 0.31371 0.32120 0.32652 Eigenvalues --- 0.33015 0.33380 0.33980 0.34451 0.34734 Eigenvalues --- 0.34991 0.35072 0.35233 0.35376 0.35581 Eigenvalues --- 0.35603 0.35777 0.36122 0.36337 0.36694 Eigenvalues --- 0.36878 0.37111 0.38004 0.38488 0.39328 Eigenvalues --- 0.39768 0.40874 0.41327 0.41969 0.42743 Eigenvalues --- 0.43846 0.44687 0.45548 0.45974 0.46806 Eigenvalues --- 0.47943 0.48102 0.48277 0.49955 0.50607 Eigenvalues --- 0.51021 0.52216 0.52895 0.55662 0.60210 Eigenvalues --- 0.62885 0.79481 1.18540 Eigenvalue 1 is 1.14D-05 Eigenvector: D15 D16 D14 D73 D75 1 0.27539 0.26743 0.25830 -0.24820 -0.24219 D74 D76 D18 D19 D17 1 -0.24115 -0.23514 0.19880 0.19084 0.18171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 RFO step: Lambda=-5.08858219D-05. EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.23886 0.19046 0.00000 0.57068 Iteration 1 RMS(Cart)= 0.00974768 RMS(Int)= 0.00003005 Iteration 2 RMS(Cart)= 0.00004768 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28278 -0.00001 0.00021 0.00000 0.00021 3.28298 R2 3.25453 -0.00077 -0.00165 0.00000 -0.00165 3.25288 R3 2.56628 0.00059 0.00142 0.00000 0.00142 2.56771 R4 2.53370 0.00024 0.00056 0.00000 0.00056 2.53426 R5 2.65037 0.00022 0.00052 0.00000 0.00052 2.65090 R6 1.83998 0.00024 -0.00004 0.00000 -0.00004 1.83994 R7 2.55391 0.00002 0.00006 0.00000 0.00005 2.55397 R8 2.54671 -0.00039 -0.00075 0.00000 -0.00075 2.54596 R9 2.72611 0.00017 0.00059 0.00000 0.00059 2.72670 R10 2.49004 -0.00026 -0.00052 0.00000 -0.00052 2.48952 R11 2.56592 0.00082 0.00188 0.00000 0.00188 2.56780 R12 2.48611 -0.00038 -0.00055 0.00000 -0.00055 2.48556 R13 2.45586 -0.00109 -0.00129 0.00000 -0.00129 2.45457 R14 2.60874 0.00019 0.00031 0.00000 0.00031 2.60906 R15 2.18579 -0.00018 -0.00005 0.00000 -0.00005 2.18574 R16 2.04165 0.00007 0.00015 0.00000 0.00015 2.04180 R17 2.04307 -0.00041 -0.00083 0.00000 -0.00083 2.04225 R18 2.93234 -0.00044 -0.00151 0.00000 -0.00151 2.93083 R19 2.06046 -0.00002 0.00012 0.00000 0.00012 2.06058 R20 2.05955 -0.00019 -0.00051 0.00000 -0.00051 2.05905 R21 2.94982 0.00009 0.00056 0.00000 0.00056 2.95038 R22 2.87924 -0.00015 -0.00065 0.00000 -0.00065 2.87859 R23 2.89839 -0.00017 -0.00034 0.00000 -0.00034 2.89805 R24 2.84298 -0.00002 0.00044 0.00000 0.00044 2.84342 R25 2.06422 -0.00009 -0.00032 0.00000 -0.00032 2.06390 R26 2.06121 0.00006 0.00011 0.00000 0.00011 2.06132 R27 2.06412 -0.00012 -0.00019 0.00000 -0.00019 2.06393 R28 2.06191 0.00021 0.00057 0.00000 0.00057 2.06247 R29 2.57773 -0.00030 -0.00049 0.00000 -0.00049 2.57725 R30 2.03990 -0.00023 -0.00051 0.00000 -0.00051 2.03939 R31 2.78292 -0.00003 0.00001 0.00000 0.00001 2.78293 R32 2.71285 -0.00063 -0.00120 0.00000 -0.00120 2.71164 R33 2.64136 0.00018 0.00058 0.00000 0.00058 2.64194 R34 2.64107 -0.00005 -0.00024 0.00000 -0.00024 2.64083 R35 2.61432 0.00004 0.00012 0.00000 0.00012 2.61443 R36 2.04872 0.00012 0.00027 0.00000 0.00027 2.04899 R37 2.64085 -0.00006 0.00006 0.00000 0.00006 2.64091 R38 2.04853 -0.00012 -0.00023 0.00000 -0.00023 2.04831 R39 2.64021 -0.00041 -0.00064 0.00000 -0.00064 2.63957 R40 2.61617 -0.00006 0.00001 0.00000 0.00001 2.61618 R41 2.04862 -0.00015 -0.00029 0.00000 -0.00029 2.04833 R42 2.04664 -0.00008 -0.00022 0.00000 -0.00022 2.04642 R43 2.62962 0.00001 -0.00012 0.00000 -0.00012 2.62950 R44 2.63090 -0.00007 -0.00024 0.00000 -0.00024 2.63066 R45 2.61629 -0.00029 -0.00037 0.00000 -0.00037 2.61592 R46 2.04287 0.00013 0.00023 0.00000 0.00023 2.04310 R47 2.61517 -0.00010 -0.00032 0.00000 -0.00032 2.61485 R48 2.62467 0.00014 0.00040 0.00000 0.00040 2.62507 R49 2.04661 -0.00002 -0.00007 0.00000 -0.00007 2.04654 R50 2.61169 -0.00021 -0.00053 0.00000 -0.00053 2.61117 R51 2.04725 -0.00002 -0.00010 0.00000 -0.00010 2.04715 A1 1.55913 0.00017 0.00057 0.00000 0.00057 1.55971 A2 1.86887 0.00067 0.00188 0.00000 0.00188 1.87075 A3 1.91084 0.00034 0.00052 0.00000 0.00052 1.91136 A4 2.10330 -0.00030 -0.00075 0.00000 -0.00075 2.10255 A5 2.26615 -0.00004 0.00002 0.00000 0.00002 2.26617 A6 1.78754 -0.00018 -0.00018 0.00000 -0.00018 1.78736 A7 1.78811 -0.00009 -0.00034 0.00000 -0.00034 1.78777 A8 1.96332 -0.00023 -0.00054 0.00000 -0.00054 1.96278 A9 2.01024 -0.00009 -0.00022 0.00000 -0.00022 2.01002 A10 2.12215 0.00016 0.00109 0.00000 0.00109 2.12324 A11 2.15079 -0.00007 -0.00088 0.00000 -0.00088 2.14991 A12 1.92799 0.00002 0.00022 0.00000 0.00022 1.92821 A13 2.14100 0.00026 0.00158 0.00000 0.00158 2.14257 A14 2.21419 -0.00028 -0.00179 0.00000 -0.00179 2.21240 A15 1.95185 0.00013 0.00087 0.00000 0.00087 1.95272 A16 1.91245 -0.00003 -0.00101 0.00000 -0.00101 1.91144 A17 1.85284 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-3.13811 0.00009 0.00237 0.00000 0.00237 -3.13574 D26 -0.00724 0.00006 0.00042 0.00000 0.00042 -0.00683 D27 -3.13168 -0.00000 0.00093 0.00000 0.00093 -3.13074 D28 0.01247 -0.00000 0.00055 0.00000 0.00055 0.01302 D29 -3.14077 0.00002 0.00055 0.00000 0.00055 -3.14022 D30 0.88102 0.00004 0.00486 0.00000 0.00486 0.88588 D31 3.00467 -0.00000 0.00453 0.00000 0.00453 3.00920 D32 -1.16201 0.00011 0.00596 0.00000 0.00596 -1.15605 D33 3.01502 0.00001 0.00324 0.00000 0.00324 3.01826 D34 -1.14452 -0.00004 0.00291 0.00000 0.00291 -1.14161 D35 0.97199 0.00008 0.00434 0.00000 0.00434 0.97633 D36 -1.17160 -0.00002 0.00311 0.00000 0.00311 -1.16849 D37 0.95206 -0.00006 0.00278 0.00000 0.00278 0.95483 D38 3.06856 0.00006 0.00421 0.00000 0.00421 3.07277 D39 -1.01991 -0.00013 0.00198 0.00000 0.00198 -1.01792 D40 1.10592 -0.00015 0.00033 0.00000 0.00033 1.10625 D41 -3.11351 -0.00006 0.00309 0.00000 0.00309 -3.11042 D42 -3.14053 0.00019 0.00354 0.00000 0.00354 -3.13699 D43 -1.01470 0.00017 0.00188 0.00000 0.00188 -1.01282 D44 1.04905 0.00026 0.00464 0.00000 0.00464 1.05370 D45 1.03925 -0.00003 0.00186 0.00000 0.00186 1.04112 D46 -3.11810 -0.00006 0.00021 0.00000 0.00021 -3.11790 D47 -1.05435 0.00003 0.00297 0.00000 0.00297 -1.05138 D48 -0.03233 0.00015 0.00106 0.00000 0.00106 -0.03127 D49 3.13862 0.00021 0.00373 0.00000 0.00373 -3.14083 D50 2.04452 -0.00014 -0.00079 0.00000 -0.00079 2.04373 D51 -1.06772 -0.00008 0.00188 0.00000 0.00188 -1.06584 D52 -2.12731 -0.00001 0.00069 0.00000 0.00069 -2.12662 D53 1.04364 0.00005 0.00336 0.00000 0.00336 1.04700 D54 0.99950 -0.00020 -0.00568 0.00000 -0.00568 0.99382 D55 3.09810 -0.00024 -0.00604 0.00000 -0.00604 3.09206 D56 -1.08653 -0.00028 -0.00692 0.00000 -0.00692 -1.09344 D57 -1.13730 0.00022 -0.00324 0.00000 -0.00324 -1.14054 D58 0.96130 0.00018 -0.00360 0.00000 -0.00360 0.95770 D59 3.05986 0.00014 -0.00448 0.00000 -0.00448 3.05538 D60 3.07668 0.00004 -0.00455 0.00000 -0.00455 3.07213 D61 -1.10791 0.00000 -0.00490 0.00000 -0.00490 -1.11282 D62 0.99065 -0.00004 -0.00579 0.00000 -0.00579 0.98486 D63 2.38000 0.00011 0.00815 0.00000 0.00815 2.38815 D64 -0.78023 0.00018 0.00759 0.00000 0.00759 -0.77264 D65 -1.76025 -0.00002 0.00585 0.00000 0.00585 -1.75440 D66 1.36270 0.00005 0.00529 0.00000 0.00529 1.36799 D67 0.32109 -0.00007 0.00510 0.00000 0.00510 0.32619 D68 -2.83914 0.00000 0.00454 0.00000 0.00454 -2.83460 D69 -0.01183 -0.00005 -0.00124 0.00000 -0.00124 -0.01307 D70 -3.14076 -0.00008 -0.00125 0.00000 -0.00125 3.14118 D71 3.10005 0.00008 0.00316 0.00000 0.00316 3.10321 D72 -0.02888 0.00005 0.00315 0.00000 0.00315 -0.02573 D73 2.86170 -0.00005 -0.00469 0.00000 -0.00469 2.85701 D74 -0.28204 -0.00002 -0.00372 0.00000 -0.00372 -0.28576 D75 -0.29317 -0.00001 -0.00467 0.00000 -0.00467 -0.29784 D76 2.84627 0.00001 -0.00370 0.00000 -0.00370 2.84257 D77 3.12834 0.00001 -0.00022 0.00000 -0.00022 3.12811 D78 -0.03114 -0.00005 -0.00206 0.00000 -0.00206 -0.03320 D79 -0.01113 -0.00002 -0.00118 0.00000 -0.00118 -0.01231 D80 3.11258 -0.00008 -0.00302 0.00000 -0.00302 3.10957 D81 -3.13252 0.00001 0.00079 0.00000 0.00079 -3.13174 D82 0.00343 0.00002 0.00154 0.00000 0.00154 0.00497 D83 0.00697 0.00004 0.00173 0.00000 0.00173 0.00870 D84 -3.14026 0.00005 0.00249 0.00000 0.00249 -3.13777 D85 0.00659 0.00000 0.00025 0.00000 0.00025 0.00685 D86 3.14032 -0.00004 -0.00137 0.00000 -0.00137 3.13895 D87 -3.11728 0.00007 0.00206 0.00000 0.00206 -3.11522 D88 0.01645 0.00003 0.00044 0.00000 0.00044 0.01688 D89 3.13755 0.00007 0.00237 0.00000 0.00237 3.13992 D90 0.00219 -0.00001 0.00015 0.00000 0.00015 0.00234 D91 0.00376 0.00011 0.00399 0.00000 0.00399 0.00775 D92 -3.13160 0.00003 0.00177 0.00000 0.00177 -3.12983 D93 3.14155 -0.00005 -0.00183 0.00000 -0.00183 3.13972 D94 0.00225 -0.00007 -0.00232 0.00000 -0.00232 -0.00007 D95 -0.00628 0.00004 0.00039 0.00000 0.00039 -0.00589 D96 3.13760 0.00001 -0.00010 0.00000 -0.00010 3.13750 D97 0.00164 -0.00005 -0.00134 0.00000 -0.00134 0.00030 D98 -3.13426 -0.00006 -0.00211 0.00000 -0.00211 -3.13637 D99 3.14093 -0.00003 -0.00085 0.00000 -0.00085 3.14008 D100 0.00503 -0.00004 -0.00161 0.00000 -0.00161 0.00342 D101 -3.11523 0.00007 0.00317 0.00000 0.00317 -3.11207 D102 0.01648 0.00004 0.00207 0.00000 0.00207 0.01855 D103 -0.00158 0.00002 0.00063 0.00000 0.00063 -0.00095 D104 3.13013 -0.00001 -0.00047 0.00000 -0.00047 3.12966 D105 -0.01604 -0.00019 -0.00573 0.00000 -0.00573 -0.02177 D106 3.11197 -0.00004 -0.00262 0.00000 -0.00262 3.10935 D107 -3.12923 -0.00012 -0.00315 0.00000 -0.00315 -3.13237 D108 -0.00121 0.00003 -0.00004 0.00000 -0.00004 -0.00126 D109 3.14138 0.00002 0.00043 0.00000 0.00043 -3.14138 D110 0.00217 -0.00002 0.00004 0.00000 0.00004 0.00221 D111 0.00975 0.00005 0.00153 0.00000 0.00153 0.01127 D112 -3.12946 0.00001 0.00114 0.00000 0.00114 -3.12832 D113 -3.13912 -0.00006 -0.00168 0.00000 -0.00168 -3.14081 D114 0.00066 -0.00005 -0.00164 0.00000 -0.00164 -0.00098 D115 0.00008 -0.00002 -0.00130 0.00000 -0.00130 -0.00122 D116 3.13986 -0.00001 -0.00126 0.00000 -0.00126 3.13861 D117 -0.00281 0.00006 0.00184 0.00000 0.00184 -0.00097 D118 3.13919 0.00005 0.00148 0.00000 0.00148 3.14068 D119 3.14063 0.00005 0.00180 0.00000 0.00180 -3.14076 D120 -0.00055 0.00004 0.00144 0.00000 0.00144 0.00089 D121 3.13167 0.00008 0.00184 0.00000 0.00184 3.13351 D122 0.00346 -0.00007 -0.00122 0.00000 -0.00122 0.00224 D123 -0.01032 0.00009 0.00219 0.00000 0.00219 -0.00813 D124 -3.13853 -0.00006 -0.00087 0.00000 -0.00087 -3.13940 Item Value Threshold Converged? Maximum Force 0.001093 0.000002 NO RMS Force 0.000178 0.000001 NO Maximum Displacement 0.042974 0.000006 NO RMS Displacement 0.009745 0.000004 NO Predicted change in Energy=-2.373747D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.001993 7.883326 6.633194 2 9 0 -2.037877 10.796896 2.857191 3 9 0 2.343475 9.515871 -0.057215 4 8 0 1.069542 8.397546 4.423996 5 7 0 1.130665 11.119191 5.113065 6 7 0 2.105546 10.817597 5.999185 7 7 0 2.806796 12.411047 4.559211 8 7 0 -0.505241 7.375497 6.475206 9 7 0 3.790630 4.376556 12.014545 10 6 0 3.083536 11.618147 5.627440 11 6 0 1.573716 12.063920 4.260822 12 6 0 -0.114545 10.390220 5.119031 13 6 0 -0.073564 9.168246 4.164841 14 6 0 -1.362117 8.305783 4.347514 15 6 0 -1.345203 7.085143 3.419279 16 6 0 -1.491762 7.848704 5.775209 17 6 0 -2.213928 7.212647 8.008763 18 6 0 -0.889171 7.015445 7.751595 19 6 0 3.003463 4.826344 11.296293 20 6 0 0.112933 6.461183 8.677507 21 6 0 -0.128482 6.397672 10.053096 22 6 0 0.812748 5.860652 10.913192 23 6 0 2.024174 5.382074 10.406793 24 6 0 2.279865 5.450833 9.035320 25 6 0 1.330152 5.986063 8.181976 26 6 0 0.039298 9.658368 2.726984 27 6 0 1.156091 9.346781 1.957648 28 6 0 1.257702 9.830107 0.664469 29 6 0 0.282430 10.626473 0.090606 30 6 0 -0.836941 10.945659 0.848764 31 6 0 -0.935525 10.458990 2.138231 32 1 0 4.030291 11.636240 6.147781 33 1 0 0.967491 12.457341 3.457301 34 1 0 0.963623 8.015882 5.313442 35 1 0 -2.223888 8.931838 4.106184 36 1 0 -2.761338 6.983041 8.910036 37 1 0 -1.054018 6.788097 10.461278 38 1 0 0.620850 5.816375 11.979068 39 1 0 3.221608 5.082621 8.644875 40 1 0 1.523401 6.036327 7.117625 41 1 0 1.943600 8.736871 2.378066 42 1 0 0.405873 10.984225 -0.924098 43 1 0 -1.635008 11.565275 0.457972 44 1 0 -0.929751 11.059384 4.842164 45 1 0 -0.265396 10.054629 6.144629 46 1 0 -0.448639 6.493178 3.607981 47 1 0 -2.224918 6.460264 3.588094 48 1 0 -1.339548 7.398439 2.373813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865862 0.000000 3 F 8.717844 5.415812 0.000000 4 O 4.660727 4.227033 4.791117 0.000000 5 N 5.464474 3.902884 5.547372 2.808186 0.000000 6 N 5.924430 5.200049 6.199281 3.067764 1.351502 7 N 7.651386 5.382678 5.468830 4.375447 2.187479 8 N 2.552767 5.210084 7.441029 2.780646 4.306607 9 N 9.348588 12.611478 13.199780 9.010500 10.008444 10 C 7.210693 5.880273 6.105944 3.984561 2.080203 11 C 6.636462 4.076658 5.072526 3.704473 1.347266 12 C 4.112732 2.996750 5.796539 2.419894 1.442908 13 C 4.039738 2.867224 4.877363 1.402793 2.481025 14 C 2.844644 2.980496 5.881952 2.434591 3.836053 15 C 3.702877 3.817440 5.621458 2.926234 5.027164 16 C 1.737279 4.183887 7.176743 2.947419 4.244013 17 C 1.721350 6.278259 9.546453 5.003570 5.901903 18 C 2.543236 6.290793 8.813605 4.101180 5.280370 19 C 8.194823 11.501350 12.301601 7.982607 9.018847 20 C 3.988041 7.569708 9.518498 4.770426 5.952988 21 C 4.707436 8.647543 10.865179 6.092743 6.948532 22 C 6.079625 9.868724 11.664200 6.972191 7.835482 23 C 6.764515 10.139874 11.255474 6.767441 7.857253 24 C 6.291682 9.240810 9.960059 5.604669 6.988206 25 C 4.976526 7.927236 9.020567 4.472760 5.983896 26 C 5.259154 2.372310 3.616808 2.351791 3.003077 27 C 6.425893 3.621249 2.344812 2.644127 3.619219 28 C 7.586873 4.074746 1.341072 4.027614 4.633345 29 C 7.817785 3.614811 2.345889 4.936186 5.117360 30 C 6.893836 2.344815 3.602795 4.786422 4.699559 31 C 5.577547 1.358773 4.057252 3.673495 3.681663 32 H 7.985800 6.953787 6.770767 4.714511 3.121827 33 H 6.838473 3.485605 4.785122 4.174548 2.135141 34 H 4.181558 4.772442 5.744380 0.973653 3.114254 35 H 2.844399 2.252337 6.207720 3.351590 4.129328 36 H 2.460170 7.190676 10.624779 6.066385 6.831721 37 H 4.432647 8.652202 11.385184 6.599138 7.220429 38 H 6.780534 10.727677 12.709280 7.996429 8.690326 39 H 7.115056 9.685681 9.805672 5.782382 7.299719 40 H 4.911748 7.314165 8.016113 3.610676 5.477957 41 H 6.579784 4.508373 2.587920 2.250544 3.717060 42 H 8.851090 4.506123 2.581057 5.977748 6.082013 43 H 7.318386 2.551267 4.504864 5.751386 5.433032 44 H 4.193963 2.288441 6.091005 3.355207 2.079009 45 H 3.527352 3.807874 6.749765 2.736524 2.036272 46 H 4.195718 4.648801 5.510556 2.568535 5.114634 47 H 3.449868 4.401770 6.595091 3.912194 5.940630 48 H 4.597952 3.502973 4.894699 3.317405 5.239222 6 7 8 9 10 6 N 0.000000 7 N 2.259284 0.000000 8 N 4.346362 6.324350 0.000000 9 N 8.972796 11.004680 7.624462 0.000000 10 C 1.317399 1.358819 5.621220 9.681721 0.000000 11 C 2.204103 1.315302 5.586311 11.141386 2.084686 12 C 2.426134 3.596022 3.328725 9.947998 3.463237 13 C 3.291458 4.355200 2.956025 9.975476 4.255407 14 C 4.589326 5.854729 2.475226 10.038575 5.689798 15 C 5.700421 6.848635 3.182535 10.372647 6.711023 16 C 4.669595 6.385236 1.298901 8.881936 5.929915 17 C 5.974272 8.008149 2.301722 7.755283 7.289874 18 C 5.147390 7.277638 1.380654 6.858354 6.440443 19 C 8.047405 10.146659 6.484756 1.156644 8.847084 20 C 5.488375 7.721279 2.463379 5.385809 6.687427 21 C 6.400063 8.657904 3.728187 4.826140 7.560215 22 C 7.098598 9.341145 4.871095 3.504754 8.139066 23 C 6.998467 9.176774 5.082229 2.591582 7.927993 24 C 6.168522 8.292032 4.244447 3.508883 7.091918 25 C 5.358128 7.522322 2.865704 4.830429 6.428094 26 C 4.039863 4.312000 4.422352 11.323816 4.639047 27 C 4.404406 4.345422 5.201377 11.523242 4.726682 28 C 5.491191 4.922394 6.549638 12.844499 5.582279 29 C 6.186404 5.433743 7.207801 13.912198 6.283801 30 C 5.933082 5.402925 6.671801 13.756532 6.217566 31 C 4.927847 4.865864 5.338767 12.524939 5.447116 32 H 2.096879 2.149609 6.231548 9.336989 1.080475 33 H 3.231889 2.144620 6.091127 12.103537 3.145059 34 H 3.102232 4.825311 1.979230 8.132739 4.191532 35 H 5.087587 6.133345 3.314848 10.930105 6.139970 36 H 6.845687 8.910502 3.342512 7.704545 8.149982 37 H 6.791906 9.019859 4.066321 5.630167 7.988413 38 H 7.935713 10.164760 5.830217 3.481643 8.948104 39 H 6.413675 8.400629 4.884071 3.489554 7.199798 40 H 4.944729 6.987821 2.514252 5.645794 5.984262 41 H 4.179492 4.359137 4.963540 10.737113 4.489948 42 H 7.130814 6.153611 8.282678 14.917317 7.105940 43 H 6.727244 6.104516 7.418742 14.651608 6.999347 44 H 3.257327 3.983571 4.051920 10.880497 4.127390 45 H 2.494923 4.183853 2.710084 9.118539 3.731946 46 H 5.562583 6.820842 3.000446 9.649964 6.543683 47 H 6.599442 7.853219 3.482866 10.560953 7.677394 48 H 6.058270 6.862534 4.185453 11.331117 6.925005 11 12 13 14 15 11 C 0.000000 12 C 2.527453 0.000000 13 C 3.332818 1.550928 0.000000 14 C 4.769720 2.548834 1.561276 0.000000 15 C 5.832367 3.914998 2.551910 1.533580 0.000000 16 C 5.427575 2.964220 2.519079 1.504674 2.480908 17 C 7.206120 4.780683 4.814692 3.914751 4.672719 18 C 6.613502 4.349660 4.261991 3.671024 4.356808 19 C 10.194339 8.879035 8.898192 8.913491 9.276875 20 C 7.282284 5.305830 5.265655 4.932258 5.492217 21 C 8.279751 6.347096 6.507737 6.141369 6.779421 22 C 9.127630 7.412770 7.567428 7.335996 7.893976 23 C 9.089716 7.590526 7.595891 7.531926 7.942197 24 C 8.187027 6.743002 6.563486 6.587132 6.881279 25 C 7.237066 5.555663 5.313575 5.228051 5.572143 26 C 3.239410 2.506225 1.523283 2.533686 3.002933 27 C 3.586345 3.563373 2.532909 3.624432 3.675302 28 C 4.245414 4.694669 3.803017 4.769889 4.679629 29 C 4.596127 5.049600 4.341953 5.119707 5.125453 30 C 4.324802 4.366411 3.839050 4.414295 4.665776 31 C 3.657524 3.092556 2.552674 3.114356 3.632047 32 H 3.127025 4.448658 5.183114 6.588701 7.553353 33 H 1.080710 2.864461 3.521726 4.843034 5.848975 34 H 4.226918 2.614904 1.929503 2.534981 3.128067 35 H 4.925002 2.757184 2.164076 1.092170 2.157362 36 H 8.137765 5.743353 5.875043 4.952179 5.671355 37 H 8.554821 6.511337 6.802317 6.306855 7.054274 38 H 9.975525 8.277740 8.531084 8.268611 8.873845 39 H 8.406784 7.192504 6.900811 7.061631 7.223068 40 H 6.670512 5.062967 4.591094 4.598931 4.796526 41 H 3.840682 3.805577 2.729030 3.871993 3.824730 42 H 5.423375 6.094513 5.424476 6.171688 6.093770 43 H 5.000623 5.041630 4.682386 5.082056 5.378189 44 H 2.759420 1.090410 2.183626 2.830890 4.241673 45 H 3.311845 1.089601 2.177621 2.736948 4.172692 46 H 5.962323 4.193070 2.758036 2.160298 1.090806 47 H 6.803172 4.716142 3.506299 2.174186 1.092187 48 H 5.815034 4.241180 2.818282 2.172389 1.091414 16 17 18 19 20 16 C 0.000000 17 C 2.432048 0.000000 18 C 2.227899 1.363820 0.000000 19 C 7.734603 6.612372 5.701724 0.000000 20 C 3.594940 2.534995 1.472662 4.229173 0.000000 21 C 4.718511 3.031924 2.501440 3.718022 1.398055 22 C 5.971766 4.407308 3.771707 2.452711 2.418401 23 C 6.316458 5.202216 4.266798 1.434940 2.794235 24 C 5.532023 4.934773 3.760154 2.454705 2.417527 25 C 4.150320 3.754332 2.483999 3.720738 1.397466 26 C 3.861438 6.241456 5.752722 10.274619 6.755453 27 C 4.881509 7.247589 6.571761 10.538379 7.387243 28 C 6.132306 8.534751 7.922041 11.879437 8.767493 29 C 6.571032 8.976816 8.550024 12.907864 9.545326 30 C 5.855747 8.191279 7.943448 12.702188 9.072045 31 C 4.511164 6.829070 6.585590 11.450433 7.735881 32 H 6.706513 7.875386 6.937224 8.598619 6.966091 33 H 5.714906 7.638327 7.176516 11.127762 7.995920 34 H 2.504015 4.243439 3.221538 7.080156 3.802328 35 H 2.120102 4.264486 4.329324 9.791729 5.697532 36 H 3.491180 1.079199 2.201827 6.601401 2.930501 37 H 4.824495 2.745991 2.724197 4.583544 2.156499 38 H 6.861586 5.074334 4.646446 2.668930 3.402067 39 H 6.172686 5.872538 4.629500 2.672692 3.400788 40 H 3.765368 4.018144 2.679756 4.595205 2.145496 41 H 4.912345 7.163313 6.313693 9.795423 6.943563 42 H 7.636309 10.044111 9.627876 13.928566 10.617653 43 H 6.488947 8.734699 8.628682 13.579316 9.831979 44 H 3.390412 5.145274 4.981955 9.796772 6.077870 45 H 2.550794 3.917733 3.494005 8.034926 4.412647 46 H 2.760875 4.795911 4.199568 8.591012 5.100636 47 H 2.692351 4.484252 4.407627 9.456320 5.600685 48 H 3.434443 5.705411 5.410180 10.251247 6.536414 21 22 23 24 25 21 C 0.000000 22 C 1.383499 0.000000 23 C 2.406340 1.397509 0.000000 24 C 2.780739 2.418013 1.396798 0.000000 25 C 2.407929 2.782620 2.407547 1.384422 0.000000 26 C 8.020735 9.057310 9.011431 7.906870 6.701423 27 C 8.711122 9.616275 9.373394 8.156882 7.075803 28 C 10.092048 10.999586 10.737102 9.502316 8.443627 29 C 10.830642 11.837342 11.703039 10.525441 9.386235 30 C 10.291055 11.396117 11.423457 10.340565 9.114268 31 C 8.932564 10.059876 10.144161 9.109896 7.852848 32 H 7.745287 8.149794 7.828044 7.047066 6.584315 33 H 9.023594 9.956433 9.973536 9.051397 8.020693 34 H 5.125975 6.002082 5.831290 4.707903 3.533129 35 H 6.795475 8.061557 8.387165 7.529780 6.157993 36 H 2.929364 4.248115 5.263507 5.270397 4.273678 37 H 1.084280 2.132885 3.384544 3.864766 3.394517 38 H 2.146805 1.083917 2.151740 3.398765 3.866498 39 H 3.864654 3.399000 2.151250 1.083931 2.146646 40 H 3.387665 3.865516 3.390789 2.143034 1.082919 41 H 8.286824 9.077436 8.701817 7.431699 6.452026 42 H 11.908853 12.904960 12.743316 11.546441 10.428639 43 H 11.001825 12.159189 12.271945 11.237595 9.978979 44 H 7.037570 8.180495 8.480720 7.703249 6.480748 45 H 5.354268 6.441353 6.726138 6.002448 4.821803 46 H 6.453769 7.440249 7.319372 6.163379 4.933832 47 H 6.796706 7.952610 8.106290 7.140329 5.828133 48 H 7.838341 8.939695 8.939190 7.827452 6.546515 26 27 28 29 30 26 C 0.000000 27 C 1.391471 0.000000 28 C 2.401660 1.384284 0.000000 29 C 2.819012 2.426261 1.383717 0.000000 30 C 2.439800 2.785356 2.380325 1.389127 0.000000 31 C 1.392087 2.375811 2.716195 2.388354 1.381771 32 H 5.616213 5.573138 6.404380 7.194128 7.228169 33 H 3.037952 3.458340 3.845321 3.893074 3.513633 34 H 3.200297 3.615202 4.999084 5.878539 5.635509 35 H 2.748099 4.026493 4.977325 5.027751 4.073068 36 H 7.295963 8.322813 9.604574 10.016061 9.186389 37 H 8.321845 9.151130 10.515482 11.138675 10.475346 38 H 10.034947 10.638567 12.022303 12.829150 12.341733 39 H 8.129329 8.195635 9.491177 10.608892 10.565339 40 H 5.882131 6.141611 7.490433 8.484601 8.304900 41 H 2.144124 1.081162 2.145236 3.400376 3.866383 42 H 3.901625 3.398310 2.140361 1.082981 2.165436 43 H 3.404117 3.867943 3.379530 2.166305 1.083308 44 H 2.715858 3.950212 4.873316 4.922814 3.996097 45 H 3.454006 4.478000 5.692310 6.105598 5.400628 46 H 3.321546 3.666307 4.765602 5.476360 5.252489 47 H 4.011989 4.735141 5.659689 5.989701 5.435916 48 H 2.670810 3.193344 3.947224 4.273646 3.893733 31 32 33 34 35 31 C 0.000000 32 H 6.490126 0.000000 33 H 3.058565 4.158562 0.000000 34 H 4.433678 4.817424 4.813713 0.000000 35 H 2.804445 7.113133 4.799491 3.529402 0.000000 36 H 7.827717 8.683809 8.579303 5.279923 5.211877 37 H 9.097396 8.243843 9.234854 5.663793 6.808190 38 H 10.991735 8.916222 10.809399 7.027510 8.932018 39 H 9.408694 7.059701 9.294002 4.980057 8.066575 40 H 7.099340 6.211612 7.411911 2.736251 5.612035 41 H 3.363417 5.193397 3.994926 3.177517 4.515791 42 H 3.384240 7.973268 4.656408 6.930299 6.035865 43 H 2.129886 8.029607 4.069982 6.551844 4.537755 44 H 2.769794 5.161338 2.733432 3.615227 2.596711 45 H 4.082133 4.577601 3.809825 2.521477 3.041646 46 H 4.257334 7.277534 6.131832 2.687324 3.057251 47 H 4.444598 8.512953 6.795110 3.945069 2.525292 48 H 3.096079 7.812616 5.664703 3.785135 2.476788 36 37 38 39 40 36 H 0.000000 37 H 2.315015 0.000000 38 H 4.713731 2.460307 0.000000 39 H 6.283116 4.948631 4.291757 0.000000 40 H 4.740041 4.288154 4.949404 2.475067 0.000000 41 H 8.238871 8.838652 10.122164 7.366122 5.471099 42 H 11.079300 12.221521 13.901244 11.589761 9.507885 43 H 9.680025 11.100681 13.071894 11.516810 9.213892 44 H 6.043084 7.059305 8.990489 8.210730 6.035460 45 H 4.828235 5.470431 7.265597 6.567442 4.504804 46 H 5.805199 6.886302 8.466225 6.389890 4.051575 47 H 5.374394 6.979910 8.883773 7.558676 5.165966 48 H 6.701958 8.115487 9.930106 8.092798 5.705749 41 42 43 44 45 41 H 0.000000 42 H 4.280128 0.000000 43 H 4.949048 2.532377 0.000000 44 H 4.440945 5.919402 4.469279 0.000000 45 H 4.561047 7.161121 6.041189 1.774068 0.000000 46 H 3.502808 6.437347 6.087380 4.754463 4.376311 47 H 4.901393 6.909933 6.017209 4.939844 4.826495 48 H 3.545488 5.174995 4.595679 4.434321 4.735842 46 47 48 46 H 0.000000 47 H 1.776695 0.000000 48 H 1.770984 1.771590 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2337308 0.0735112 0.0655924 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3130.9814313861 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3130.9403303556 Hartrees. 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-44707.chk" B after Tr= 0.011408 -0.003451 0.002246 Rot= 1.000000 0.000086 0.000153 -0.000266 Ang= 0.04 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RCAM-B3LYP) = -1794.79826859 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000110518 -0.000043084 0.000147364 2 9 -0.000110404 -0.000019778 0.000007635 3 9 0.000017959 -0.000038993 -0.000021860 4 8 -0.000077984 0.000053711 0.000058602 5 7 0.000006500 0.000143779 -0.000111860 6 7 0.000044381 -0.000013732 -0.000010055 7 7 -0.000056758 0.000068996 -0.000189450 8 7 -0.000060748 0.000170853 -0.000159688 9 7 -0.000079433 0.000033878 -0.000049597 10 6 0.000003557 -0.000178408 0.000153715 11 6 -0.000144404 -0.000017778 0.000120613 12 6 0.000096093 -0.000166050 0.000134394 13 6 0.000021138 0.000106153 -0.000195250 14 6 -0.000136543 0.000067187 -0.000020302 15 6 0.000031129 0.000054548 0.000079993 16 6 0.000176900 -0.000173111 0.000129695 17 6 -0.000028628 -0.000044083 -0.000022217 18 6 -0.000146360 -0.000020320 -0.000025604 19 6 -0.000034386 -0.000000436 -0.000088084 20 6 0.000029666 -0.000014023 -0.000011613 21 6 -0.000045113 -0.000050191 -0.000030625 22 6 0.000013707 -0.000029819 -0.000003220 23 6 0.000118198 0.000040503 0.000019517 24 6 -0.000011918 -0.000053175 0.000092772 25 6 -0.000005337 0.000034675 0.000028904 26 6 -0.000154620 -0.000073196 0.000013400 27 6 -0.000008489 0.000003946 -0.000051190 28 6 -0.000019510 0.000024967 0.000092368 29 6 0.000026138 -0.000032390 -0.000023516 30 6 -0.000080429 -0.000000889 0.000045120 31 6 0.000233575 0.000101722 -0.000014858 32 1 0.000007115 0.000045375 -0.000003608 33 1 0.000100345 -0.000011097 0.000027040 34 1 0.000076769 -0.000054264 0.000101202 35 1 -0.000006344 -0.000043303 -0.000035300 36 1 -0.000009037 0.000053572 -0.000050719 37 1 0.000015160 0.000036842 0.000033611 38 1 0.000006128 0.000020384 -0.000035096 39 1 -0.000030501 0.000010433 0.000020530 40 1 0.000026442 -0.000001330 0.000000757 41 1 0.000045733 -0.000002155 -0.000013044 42 1 0.000008135 0.000023570 0.000006614 43 1 0.000000332 -0.000008186 -0.000016726 44 1 0.000016473 -0.000015946 -0.000026856 45 1 0.000004567 0.000038118 -0.000061661 46 1 0.000007603 -0.000021976 -0.000019606 47 1 0.000017762 0.000004921 0.000010538 48 1 -0.000015077 -0.000010416 -0.000032776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233575 RMS 0.000073047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228268 RMS 0.000039718 Search for a local minimum. Step number 240 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 DE= -2.37D-05 DEPred=-2.37D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.27D-02 DXNew= 8.4090D-02 1.2797D-01 Trust test= 1.00D+00 RLast= 4.27D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00001 0.00043 0.00103 0.00176 0.00308 Eigenvalues --- 0.00376 0.00379 0.00613 0.00795 0.00819 Eigenvalues --- 0.01274 0.01356 0.01442 0.01547 0.01606 Eigenvalues --- 0.01683 0.01768 0.01862 0.01936 0.01958 Eigenvalues --- 0.02023 0.02136 0.02163 0.02169 0.02230 Eigenvalues --- 0.02264 0.02333 0.02378 0.02502 0.02643 Eigenvalues --- 0.02888 0.03102 0.03622 0.03805 0.04075 Eigenvalues --- 0.04412 0.04465 0.04604 0.04904 0.05053 Eigenvalues --- 0.05356 0.05448 0.05543 0.06193 0.06602 Eigenvalues --- 0.07655 0.07768 0.08248 0.09823 0.10353 Eigenvalues --- 0.10555 0.11960 0.12200 0.12586 0.13204 Eigenvalues --- 0.13888 0.14064 0.14387 0.14690 0.15059 Eigenvalues --- 0.15303 0.15399 0.15594 0.15862 0.16013 Eigenvalues --- 0.16424 0.16628 0.17164 0.17337 0.18314 Eigenvalues --- 0.18846 0.19593 0.20089 0.20728 0.21342 Eigenvalues --- 0.21925 0.22109 0.22409 0.22615 0.22663 Eigenvalues --- 0.23374 0.23482 0.24334 0.25057 0.25354 Eigenvalues --- 0.26661 0.26887 0.27107 0.27807 0.28592 Eigenvalues --- 0.29640 0.30885 0.31368 0.32118 0.32630 Eigenvalues --- 0.33012 0.33384 0.33964 0.34450 0.34733 Eigenvalues --- 0.34993 0.35054 0.35232 0.35377 0.35581 Eigenvalues --- 0.35601 0.35775 0.36118 0.36338 0.36690 Eigenvalues --- 0.36835 0.37105 0.37998 0.38474 0.39344 Eigenvalues --- 0.39764 0.40865 0.41302 0.41965 0.42697 Eigenvalues --- 0.43805 0.44689 0.45537 0.45981 0.46783 Eigenvalues --- 0.47927 0.48100 0.48259 0.49950 0.50601 Eigenvalues --- 0.51028 0.52130 0.52795 0.55644 0.60209 Eigenvalues --- 0.62803 0.73140 1.18468 Eigenvalue 1 is 1.16D-05 Eigenvector: D15 D16 D14 D73 D75 1 0.27527 0.26727 0.25822 -0.24856 -0.24270 D74 D76 D18 D19 D17 1 -0.24127 -0.23541 0.19861 0.19062 0.18156 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 RFO step: Lambda=-3.62462108D-06. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.05467 0.00000 0.23665 0.00000 0.70867 Iteration 1 RMS(Cart)= 0.00288931 RMS(Int)= 0.00000265 Iteration 2 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28298 -0.00000 0.00006 0.00000 0.00006 3.28304 R2 3.25288 -0.00018 -0.00049 0.00000 -0.00049 3.25239 R3 2.56771 0.00009 0.00042 0.00000 0.00042 2.56813 R4 2.53426 0.00004 0.00017 0.00000 0.00017 2.53442 R5 2.65090 0.00003 0.00016 0.00000 0.00016 2.65105 R6 1.83994 0.00011 -0.00001 0.00000 -0.00001 1.83992 R7 2.55397 0.00005 0.00002 0.00000 0.00002 2.55399 R8 2.54596 -0.00010 -0.00022 0.00000 -0.00022 2.54574 R9 2.72670 -0.00001 0.00018 0.00000 0.00018 2.72688 R10 2.48952 -0.00005 -0.00015 0.00000 -0.00015 2.48937 R11 2.56780 0.00015 0.00056 0.00000 0.00056 2.56835 R12 2.48556 -0.00005 -0.00016 0.00000 -0.00016 2.48540 R13 2.45457 -0.00023 -0.00038 0.00000 -0.00038 2.45418 R14 2.60906 0.00005 0.00009 0.00000 0.00009 2.60915 R15 2.18574 -0.00010 -0.00001 0.00000 -0.00001 2.18573 R16 2.04180 0.00001 0.00004 0.00000 0.00004 2.04185 R17 2.04225 -0.00008 -0.00024 0.00000 -0.00024 2.04200 R18 2.93083 -0.00007 -0.00045 0.00000 -0.00045 2.93038 R19 2.06058 -0.00002 0.00004 0.00000 0.00004 2.06061 R20 2.05905 -0.00007 -0.00015 0.00000 -0.00015 2.05890 R21 2.95038 0.00003 0.00017 0.00000 0.00017 2.95055 R22 2.87859 -0.00003 -0.00019 0.00000 -0.00019 2.87839 R23 2.89805 -0.00004 -0.00010 0.00000 -0.00010 2.89795 R24 2.84342 0.00000 0.00013 0.00000 0.00013 2.84355 R25 2.06390 -0.00001 -0.00010 0.00000 -0.00010 2.06381 R26 2.06132 0.00001 0.00003 0.00000 0.00003 2.06136 R27 2.06393 -0.00002 -0.00006 0.00000 -0.00006 2.06388 R28 2.06247 0.00003 0.00017 0.00000 0.00017 2.06264 R29 2.57725 -0.00006 -0.00014 0.00000 -0.00014 2.57710 R30 2.03939 -0.00005 -0.00015 0.00000 -0.00015 2.03924 R31 2.78293 -0.00002 0.00000 0.00000 0.00000 2.78293 R32 2.71164 -0.00018 -0.00036 0.00000 -0.00036 2.71129 R33 2.64194 -0.00001 0.00017 0.00000 0.00017 2.64211 R34 2.64083 -0.00001 -0.00007 0.00000 -0.00007 2.64076 R35 2.61443 -0.00002 0.00003 0.00000 0.00003 2.61447 R36 2.04899 0.00001 0.00008 0.00000 0.00008 2.04907 R37 2.64091 -0.00003 0.00002 0.00000 0.00002 2.64093 R38 2.04831 -0.00004 -0.00007 0.00000 -0.00007 2.04824 R39 2.63957 -0.00014 -0.00019 0.00000 -0.00019 2.63938 R40 2.61618 -0.00002 0.00000 0.00000 0.00000 2.61618 R41 2.04833 -0.00004 -0.00009 0.00000 -0.00009 2.04825 R42 2.04642 0.00000 -0.00006 0.00000 -0.00006 2.04636 R43 2.62950 0.00003 -0.00004 0.00000 -0.00004 2.62946 R44 2.63066 -0.00002 -0.00007 0.00000 -0.00007 2.63059 R45 2.61592 -0.00007 -0.00011 0.00000 -0.00011 2.61581 R46 2.04310 0.00003 0.00007 0.00000 0.00007 2.04317 R47 2.61485 -0.00000 -0.00010 0.00000 -0.00010 2.61475 R48 2.62507 0.00003 0.00012 0.00000 0.00012 2.62519 R49 2.04654 0.00000 -0.00002 0.00000 -0.00002 2.04652 R50 2.61117 -0.00002 -0.00016 0.00000 -0.00016 2.61101 R51 2.04715 0.00000 -0.00003 0.00000 -0.00003 2.04713 A1 1.55971 0.00003 0.00017 0.00000 0.00017 1.55988 A2 1.87075 0.00015 0.00056 0.00000 0.00056 1.87131 A3 1.91136 0.00004 0.00015 0.00000 0.00015 1.91152 A4 2.10255 -0.00004 -0.00022 0.00000 -0.00022 2.10233 A5 2.26617 0.00000 0.00000 0.00000 0.00000 2.26617 A6 1.78736 -0.00001 -0.00005 0.00000 -0.00005 1.78730 A7 1.78777 -0.00001 -0.00010 0.00000 -0.00010 1.78767 A8 1.96278 -0.00006 -0.00016 0.00000 -0.00016 1.96262 A9 2.01002 -0.00003 -0.00007 0.00000 -0.00007 2.00995 A10 2.12324 0.00005 0.00032 0.00000 0.00032 2.12357 A11 2.14991 -0.00002 -0.00026 0.00000 -0.00026 2.14965 A12 1.92821 0.00002 0.00006 0.00000 0.00006 1.92827 A13 2.14257 0.00005 0.00047 0.00000 0.00047 2.14304 A14 2.21240 -0.00007 -0.00053 0.00000 -0.00053 2.21187 A15 1.95272 0.00001 0.00026 0.00000 0.00026 1.95298 A16 1.91144 -0.00001 -0.00030 0.00000 -0.00030 1.91114 A17 1.85352 0.00000 0.00020 0.00000 0.00020 1.85372 A18 1.92523 -0.00001 -0.00039 0.00000 -0.00039 1.92484 A19 1.91781 0.00000 0.00017 0.00000 0.00017 1.91798 A20 1.90128 0.00001 0.00008 0.00000 0.00008 1.90136 A21 1.91851 -0.00008 -0.00050 0.00000 -0.00050 1.91800 A22 1.92562 -0.00000 0.00010 0.00000 0.00010 1.92572 A23 1.86584 0.00003 -0.00015 0.00000 -0.00015 1.86569 A24 1.91926 0.00002 0.00015 0.00000 0.00015 1.91941 A25 1.90623 0.00002 0.00025 0.00000 0.00025 1.90648 A26 1.92765 0.00000 0.00014 0.00000 0.00014 1.92779 A27 1.93881 -0.00000 -0.00034 0.00000 -0.00034 1.93847 A28 1.92830 -0.00006 -0.00040 0.00000 -0.00040 1.92790 A29 1.88463 0.00005 0.00067 0.00000 0.00067 1.88530 A30 1.91078 0.00001 0.00001 0.00000 0.00001 1.91079 A31 1.90838 -0.00002 -0.00045 0.00000 -0.00045 1.90793 A32 1.89210 0.00002 0.00053 0.00000 0.00053 1.89263 A33 1.91379 0.00004 0.00032 0.00000 0.00032 1.91411 A34 1.93152 -0.00002 -0.00011 0.00000 -0.00011 1.93140 A35 1.92983 0.00003 0.00022 0.00000 0.00022 1.93005 A36 1.90160 -0.00001 -0.00019 0.00000 -0.00019 1.90141 A37 1.89361 -0.00002 0.00002 0.00000 0.00002 1.89363 A38 1.89280 -0.00001 -0.00027 0.00000 -0.00027 1.89253 A39 1.98379 0.00002 -0.00005 0.00000 -0.00005 1.98374 A40 2.13820 0.00001 -0.00016 0.00000 -0.00016 2.13804 A41 2.16105 -0.00003 0.00021 0.00000 0.00021 2.16126 A42 1.92875 -0.00006 -0.00021 0.00000 -0.00021 1.92854 A43 2.11536 -0.00002 -0.00033 0.00000 -0.00033 2.11503 A44 2.23880 0.00008 0.00056 0.00000 0.00056 2.23937 A45 1.98967 0.00006 0.00024 0.00000 0.00024 1.98991 A46 2.08309 -0.00003 -0.00000 0.00000 -0.00000 2.08309 A47 2.21036 -0.00003 -0.00024 0.00000 -0.00024 2.21012 A48 2.11557 -0.00002 -0.00018 0.00000 -0.00018 2.11539 A49 2.09176 0.00003 0.00019 0.00000 0.00019 2.09195 A50 2.07585 -0.00000 -0.00001 0.00000 -0.00001 2.07584 A51 2.10813 -0.00003 -0.00008 0.00000 -0.00008 2.10805 A52 2.09607 0.00004 0.00014 0.00000 0.00014 2.09620 A53 2.07882 -0.00001 -0.00006 0.00000 -0.00006 2.07876 A54 2.09139 0.00001 0.00005 0.00000 0.00005 2.09144 A55 2.10220 -0.00001 -0.00015 0.00000 -0.00015 2.10205 A56 2.08956 0.00000 0.00010 0.00000 0.00010 2.08966 A57 2.09393 0.00002 -0.00000 0.00000 -0.00000 2.09392 A58 2.09761 -0.00004 0.00005 0.00000 0.00005 2.09766 A59 2.09164 0.00002 -0.00004 0.00000 -0.00004 2.09160 A60 2.09286 0.00001 0.00010 0.00000 0.00010 2.09296 A61 2.08978 -0.00001 -0.00004 0.00000 -0.00004 2.08975 A62 2.10054 0.00000 -0.00006 0.00000 -0.00006 2.10048 A63 2.10644 -0.00000 -0.00002 0.00000 -0.00002 2.10642 A64 2.08078 0.00003 0.00009 0.00000 0.00009 2.08087 A65 2.09595 -0.00002 -0.00007 0.00000 -0.00007 2.09588 A66 2.10517 -0.00005 0.00003 0.00000 0.00003 2.10520 A67 2.13220 0.00007 0.00001 0.00000 0.00001 2.13221 A68 2.04539 -0.00002 -0.00006 0.00000 -0.00006 2.04534 A69 2.09121 0.00000 -0.00004 0.00000 -0.00004 2.09116 A70 2.08970 0.00003 0.00021 0.00000 0.00021 2.08991 A71 2.10222 -0.00004 -0.00017 0.00000 -0.00017 2.10206 A72 2.07184 -0.00002 -0.00014 0.00000 -0.00014 2.07170 A73 2.07410 0.00001 0.00005 0.00000 0.00005 2.07414 A74 2.13725 0.00001 0.00009 0.00000 0.00009 2.13734 A75 2.06445 -0.00000 -0.00002 0.00000 -0.00002 2.06443 A76 2.09250 0.00001 0.00013 0.00000 0.00013 2.09263 A77 2.12624 -0.00000 -0.00011 0.00000 -0.00011 2.12613 A78 2.07817 -0.00002 -0.00014 0.00000 -0.00014 2.07804 A79 2.12725 -0.00000 -0.00010 0.00000 -0.00010 2.12715 A80 2.07777 0.00002 0.00023 0.00000 0.00023 2.07800 A81 2.07985 0.00002 -0.00011 0.00000 -0.00011 2.07974 A82 2.05338 -0.00004 -0.00004 0.00000 -0.00004 2.05334 A83 2.14990 0.00002 0.00016 0.00000 0.00016 2.15007 A84 3.13987 -0.00003 -0.00018 0.00000 -0.00018 3.13969 A85 3.14419 0.00001 0.00015 0.00000 0.00015 3.14433 D1 -0.00044 -0.00002 -0.00028 0.00000 -0.00028 -0.00072 D2 3.12374 0.00000 -0.00043 0.00000 -0.00043 3.12331 D3 0.00757 0.00001 0.00035 0.00000 0.00035 0.00793 D4 -3.11079 -0.00002 -0.00086 0.00000 -0.00086 -3.11165 D5 1.16236 -0.00003 -0.00250 0.00000 -0.00250 1.15985 D6 -0.95716 -0.00000 -0.00243 0.00000 -0.00243 -0.95960 D7 -3.05382 -0.00002 -0.00257 0.00000 -0.00257 -3.05639 D8 0.00907 -0.00001 0.00005 0.00000 0.00005 0.00912 D9 3.07413 -0.00002 -0.00072 0.00000 -0.00072 3.07341 D10 -0.01137 0.00002 -0.00012 0.00000 -0.00012 -0.01149 D11 3.13236 -0.00002 -0.00067 0.00000 -0.00067 3.13169 D12 -3.06703 0.00003 0.00076 0.00000 0.00076 -3.06627 D13 0.07670 -0.00001 0.00022 0.00000 0.00022 0.07691 D14 -1.59520 0.00001 0.00281 0.00000 0.00281 -1.59240 D15 2.54773 0.00003 0.00334 0.00000 0.00334 2.55107 D16 0.49726 0.00002 0.00329 0.00000 0.00329 0.50055 D17 1.45239 0.00000 0.00186 0.00000 0.00186 1.45425 D18 -0.68786 0.00002 0.00239 0.00000 0.00239 -0.68547 D19 -2.73833 0.00002 0.00234 0.00000 0.00234 -2.73599 D20 -0.00420 -0.00000 0.00003 0.00000 0.00003 -0.00417 D21 3.13137 -0.00002 -0.00033 0.00000 -0.00033 3.13105 D22 -0.00232 0.00001 -0.00010 0.00000 -0.00010 -0.00241 D23 -3.13779 0.00003 0.00026 0.00000 0.00026 -3.13753 D24 0.00809 -0.00002 0.00013 0.00000 0.00013 0.00822 D25 -3.13574 0.00002 0.00070 0.00000 0.00070 -3.13504 D26 -0.00683 0.00002 0.00012 0.00000 0.00012 -0.00671 D27 -3.13074 0.00000 0.00028 0.00000 0.00028 -3.13047 D28 0.01302 -0.00001 0.00016 0.00000 0.00016 0.01318 D29 -3.14022 0.00001 0.00016 0.00000 0.00016 -3.14005 D30 0.88588 0.00003 0.00144 0.00000 0.00144 0.88732 D31 3.00920 -0.00001 0.00134 0.00000 0.00134 3.01054 D32 -1.15605 0.00002 0.00177 0.00000 0.00177 -1.15428 D33 3.01826 0.00002 0.00096 0.00000 0.00096 3.01922 D34 -1.14161 -0.00002 0.00086 0.00000 0.00086 -1.14074 D35 0.97633 0.00001 0.00129 0.00000 0.00129 0.97762 D36 -1.16849 0.00002 0.00092 0.00000 0.00092 -1.16756 D37 0.95483 -0.00002 0.00082 0.00000 0.00082 0.95566 D38 3.07277 0.00001 0.00125 0.00000 0.00125 3.07402 D39 -1.01792 -0.00003 0.00059 0.00000 0.00059 -1.01733 D40 1.10625 -0.00005 0.00010 0.00000 0.00010 1.10634 D41 -3.11042 -0.00003 0.00092 0.00000 0.00092 -3.10950 D42 -3.13699 0.00006 0.00105 0.00000 0.00105 -3.13594 D43 -1.01282 0.00003 0.00056 0.00000 0.00056 -1.01227 D44 1.05370 0.00006 0.00138 0.00000 0.00138 1.05508 D45 1.04112 0.00001 0.00055 0.00000 0.00055 1.04167 D46 -3.11790 -0.00001 0.00006 0.00000 0.00006 -3.11784 D47 -1.05138 0.00001 0.00088 0.00000 0.00088 -1.05049 D48 -0.03127 0.00002 0.00031 0.00000 0.00031 -0.03095 D49 -3.14083 0.00005 0.00111 0.00000 0.00111 -3.13972 D50 2.04373 -0.00004 -0.00024 0.00000 -0.00024 2.04349 D51 -1.06584 -0.00001 0.00056 0.00000 0.00056 -1.06528 D52 -2.12662 0.00001 0.00020 0.00000 0.00020 -2.12642 D53 1.04700 0.00003 0.00100 0.00000 0.00100 1.04799 D54 0.99382 -0.00004 -0.00168 0.00000 -0.00168 0.99214 D55 3.09206 -0.00004 -0.00179 0.00000 -0.00179 3.09027 D56 -1.09344 -0.00005 -0.00205 0.00000 -0.00205 -1.09550 D57 -1.14054 0.00003 -0.00096 0.00000 -0.00096 -1.14150 D58 0.95770 0.00002 -0.00107 0.00000 -0.00107 0.95663 D59 3.05538 0.00002 -0.00133 0.00000 -0.00133 3.05405 D60 3.07213 0.00001 -0.00135 0.00000 -0.00135 3.07078 D61 -1.11282 0.00000 -0.00145 0.00000 -0.00145 -1.11427 D62 0.98486 -0.00001 -0.00172 0.00000 -0.00172 0.98315 D63 2.38815 0.00002 0.00242 0.00000 0.00242 2.39057 D64 -0.77264 0.00005 0.00225 0.00000 0.00225 -0.77039 D65 -1.75440 -0.00001 0.00173 0.00000 0.00173 -1.75267 D66 1.36799 0.00001 0.00157 0.00000 0.00157 1.36956 D67 0.32619 -0.00002 0.00151 0.00000 0.00151 0.32770 D68 -2.83460 0.00001 0.00135 0.00000 0.00135 -2.83326 D69 -0.01307 -0.00000 -0.00037 0.00000 -0.00037 -0.01343 D70 3.14118 -0.00002 -0.00037 0.00000 -0.00037 3.14080 D71 3.10321 0.00003 0.00094 0.00000 0.00094 3.10415 D72 -0.02573 0.00001 0.00094 0.00000 0.00094 -0.02479 D73 2.85701 -0.00002 -0.00139 0.00000 -0.00139 2.85562 D74 -0.28576 -0.00002 -0.00110 0.00000 -0.00110 -0.28687 D75 -0.29784 0.00000 -0.00138 0.00000 -0.00138 -0.29923 D76 2.84257 0.00001 -0.00110 0.00000 -0.00110 2.84147 D77 3.12811 0.00001 -0.00007 0.00000 -0.00007 3.12805 D78 -0.03320 -0.00002 -0.00061 0.00000 -0.00061 -0.03381 D79 -0.01231 0.00000 -0.00035 0.00000 -0.00035 -0.01266 D80 3.10957 -0.00003 -0.00090 0.00000 -0.00090 3.10867 D81 -3.13174 0.00001 0.00023 0.00000 0.00023 -3.13150 D82 0.00497 -0.00000 0.00046 0.00000 0.00046 0.00543 D83 0.00870 0.00001 0.00051 0.00000 0.00051 0.00922 D84 -3.13777 0.00000 0.00074 0.00000 0.00074 -3.13704 D85 0.00685 -0.00001 0.00008 0.00000 0.00008 0.00692 D86 3.13895 -0.00001 -0.00041 0.00000 -0.00041 3.13854 D87 -3.11522 0.00002 0.00061 0.00000 0.00061 -3.11461 D88 0.01688 0.00001 0.00013 0.00000 0.00013 0.01701 D89 3.13992 0.00003 0.00070 0.00000 0.00070 3.14062 D90 0.00234 -0.00000 0.00005 0.00000 0.00005 0.00238 D91 0.00775 0.00003 0.00118 0.00000 0.00118 0.00893 D92 -3.12983 0.00000 0.00053 0.00000 0.00053 -3.12930 D93 3.13972 -0.00001 -0.00054 0.00000 -0.00054 3.13918 D94 -0.00007 -0.00002 -0.00069 0.00000 -0.00069 -0.00076 D95 -0.00589 0.00001 0.00011 0.00000 0.00011 -0.00578 D96 3.13750 0.00001 -0.00003 0.00000 -0.00003 3.13747 D97 0.00030 -0.00002 -0.00040 0.00000 -0.00040 -0.00010 D98 -3.13637 -0.00001 -0.00063 0.00000 -0.00062 -3.13699 D99 3.14008 -0.00001 -0.00025 0.00000 -0.00025 3.13983 D100 0.00342 -0.00000 -0.00048 0.00000 -0.00048 0.00294 D101 -3.11207 0.00002 0.00094 0.00000 0.00094 -3.11113 D102 0.01855 0.00001 0.00061 0.00000 0.00061 0.01916 D103 -0.00095 -0.00001 0.00019 0.00000 0.00019 -0.00077 D104 3.12966 -0.00001 -0.00014 0.00000 -0.00014 3.12952 D105 -0.02177 -0.00006 -0.00170 0.00000 -0.00170 -0.02347 D106 3.10935 -0.00001 -0.00078 0.00000 -0.00078 3.10857 D107 -3.13237 -0.00003 -0.00093 0.00000 -0.00093 -3.13331 D108 -0.00126 0.00002 -0.00001 0.00000 -0.00001 -0.00127 D109 -3.14138 0.00001 0.00013 0.00000 0.00013 -3.14125 D110 0.00221 -0.00000 0.00001 0.00000 0.00001 0.00223 D111 0.01127 0.00002 0.00045 0.00000 0.00045 0.01173 D112 -3.12832 0.00000 0.00034 0.00000 0.00034 -3.12798 D113 -3.14081 -0.00002 -0.00050 0.00000 -0.00050 -3.14131 D114 -0.00098 -0.00002 -0.00049 0.00000 -0.00049 -0.00147 D115 -0.00122 0.00000 -0.00039 0.00000 -0.00039 -0.00160 D116 3.13861 -0.00000 -0.00037 0.00000 -0.00037 3.13823 D117 -0.00097 0.00001 0.00055 0.00000 0.00055 -0.00042 D118 3.14068 0.00001 0.00044 0.00000 0.00044 3.14111 D119 -3.14076 0.00001 0.00053 0.00000 0.00053 -3.14022 D120 0.00089 0.00001 0.00043 0.00000 0.00043 0.00132 D121 3.13351 0.00003 0.00055 0.00000 0.00055 3.13406 D122 0.00224 -0.00002 -0.00036 0.00000 -0.00036 0.00188 D123 -0.00813 0.00003 0.00065 0.00000 0.00065 -0.00748 D124 -3.13940 -0.00002 -0.00026 0.00000 -0.00026 -3.13966 Item Value Threshold Converged? Maximum Force 0.000228 0.000002 NO RMS Force 0.000040 0.000001 NO Maximum Displacement 0.012863 0.000006 NO RMS Displacement 0.002889 0.000004 NO Predicted change in Energy=-1.431193D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003088 7.879024 6.631908 2 9 0 -2.037445 10.797966 2.858806 3 9 0 2.343112 9.516692 -0.056928 4 8 0 1.068743 8.395362 4.422990 5 7 0 1.131404 11.117023 5.113070 6 7 0 2.108721 10.812339 5.995454 7 7 0 2.806085 12.410114 4.558176 8 7 0 -0.505585 7.375525 6.474718 9 7 0 3.790279 4.380920 12.016568 10 6 0 3.085827 11.613673 5.623359 11 6 0 1.572147 12.064104 4.262426 12 6 0 -0.113677 10.387656 5.120010 13 6 0 -0.074114 9.166854 4.164647 14 6 0 -1.363206 8.304954 4.346922 15 6 0 -1.346330 7.084745 3.418208 16 6 0 -1.492412 7.847251 5.774530 17 6 0 -2.214943 7.208851 8.007353 18 6 0 -0.889763 7.014299 7.750753 19 6 0 3.003420 4.830278 11.297724 20 6 0 0.112712 6.461546 8.677170 21 6 0 -0.129133 6.398714 10.052806 22 6 0 0.812356 5.863051 10.913495 23 6 0 2.024406 5.385298 10.407783 24 6 0 2.280452 5.453561 9.036454 25 6 0 1.330658 5.987573 8.182433 26 6 0 0.038961 9.658019 2.727271 27 6 0 1.155381 9.346183 1.957529 28 6 0 1.257657 9.831422 0.665182 29 6 0 0.283548 10.629958 0.092482 30 6 0 -0.835732 10.949082 0.850916 31 6 0 -0.934808 10.460642 2.139587 32 1 0 4.034128 11.630322 6.140975 33 1 0 0.964299 12.459942 3.461497 34 1 0 0.964334 8.014648 5.313014 35 1 0 -2.225012 8.930826 4.105472 36 1 0 -2.762652 6.978789 8.908232 37 1 0 -1.054924 6.789026 10.460631 38 1 0 0.620229 5.819676 11.979330 39 1 0 3.222640 5.086037 8.646561 40 1 0 1.524593 6.037906 7.118245 41 1 0 1.942342 8.734822 2.376960 42 1 0 0.407618 10.989470 -0.921511 43 1 0 -1.633075 11.570024 0.460792 44 1 0 -0.929191 11.057032 4.844501 45 1 0 -0.263386 10.051233 6.145419 46 1 0 -0.449216 6.493137 3.605509 47 1 0 -2.225366 6.459180 3.587828 48 1 0 -1.342353 7.398258 2.372707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867133 0.000000 3 F 8.718046 5.415943 0.000000 4 O 4.661087 4.227006 4.790727 0.000000 5 N 5.466767 3.901936 5.546005 2.808483 0.000000 6 N 5.927901 5.198986 6.193946 3.065285 1.351511 7 N 7.653603 5.380210 5.466755 4.376627 2.187361 8 N 2.552596 5.209081 7.440569 2.779957 4.304954 9 N 9.347789 12.609737 13.199991 9.010269 10.005149 10 C 7.213852 5.878438 6.100378 3.983345 2.080101 11 C 6.637930 4.074605 5.073511 3.706597 1.347149 12 C 4.114337 2.997046 5.796126 2.419336 1.443001 13 C 4.040393 2.867127 4.877198 1.402876 2.481117 14 C 2.844607 2.980637 5.882092 2.434817 3.836378 15 C 3.701836 3.818191 5.621647 2.925727 5.027026 16 C 1.737311 4.183925 7.176641 2.947304 4.244214 17 C 1.721091 6.278597 9.546445 5.003804 5.903280 18 C 2.542776 6.290028 8.813247 4.100864 5.279662 19 C 8.194073 11.499520 12.301488 7.982153 9.015406 20 C 3.987549 7.568425 9.518039 4.769872 5.950967 21 C 4.706749 8.645734 10.864644 6.092318 6.946394 22 C 6.078959 9.866750 11.663725 6.971727 7.832684 23 C 6.763993 10.138178 11.255228 6.766943 7.853923 24 C 6.291304 9.239601 9.960047 5.604148 6.984844 25 C 4.976251 7.926223 9.020356 4.472076 5.980966 26 C 5.259760 2.372391 3.616746 2.351642 3.002360 27 C 6.426137 3.621341 2.344742 2.643873 3.618548 28 C 7.587334 4.074787 1.341160 4.027292 4.631676 29 C 7.818805 3.614939 2.345951 4.935914 5.114919 30 C 6.895111 2.344904 3.602911 4.786254 4.697210 31 C 5.578843 1.358996 4.057152 3.673354 3.679901 32 H 7.989722 6.951937 6.763206 4.712743 3.121837 33 H 6.839333 3.483657 4.789901 4.178060 2.135193 34 H 4.183099 4.772910 5.743992 0.973646 3.113297 35 H 2.845095 2.252903 6.207783 3.352068 4.130405 36 H 2.459652 7.190800 10.624682 6.066602 6.833148 37 H 4.431993 8.650127 11.384457 6.598741 7.218587 38 H 6.779696 10.725230 12.708570 7.995849 8.687273 39 H 7.114724 9.684665 9.805865 5.781822 7.296000 40 H 4.911836 7.313625 8.015924 3.609681 5.474738 41 H 6.579837 4.508596 2.587614 2.250478 3.717365 42 H 8.852227 4.506196 2.581224 5.977473 6.079170 43 H 7.320047 2.551482 4.504916 5.751288 5.430584 44 H 4.194712 2.288738 6.091356 3.354683 2.078890 45 H 3.530033 3.808769 6.748976 2.735551 2.036442 46 H 4.195478 4.648827 5.509303 2.567281 5.113846 47 H 3.447786 4.403618 6.595727 3.911195 5.940519 48 H 4.596735 3.503920 4.896278 3.318322 5.240065 6 7 8 9 10 6 N 0.000000 7 N 2.259418 0.000000 8 N 4.344650 6.323557 0.000000 9 N 8.969092 11.002919 7.624580 0.000000 10 C 1.317317 1.359113 5.620049 9.678951 0.000000 11 C 2.204135 1.315216 5.585157 11.139037 2.084767 12 C 2.426069 3.595970 3.325922 9.944057 3.463134 13 C 3.290022 4.355358 2.954904 9.974536 4.254408 14 C 4.588999 5.854909 2.475251 10.038921 5.689535 15 C 5.698643 6.848476 3.183341 10.374354 6.709537 16 C 4.669980 6.385633 1.298698 8.881741 5.930350 17 C 5.977201 8.010036 2.301881 7.754593 7.292739 18 C 5.147532 7.277820 1.380703 6.858183 6.440913 19 C 8.043607 10.144672 6.484812 1.156637 8.844187 20 C 5.486807 7.720481 2.463420 5.385638 6.686522 21 C 6.399233 8.656985 3.728081 4.825935 7.559878 22 C 7.096699 9.339650 4.871066 3.504499 8.137804 23 C 6.994893 9.174801 5.082406 2.591385 7.925275 24 C 6.163900 8.290048 4.244812 3.508735 7.088358 25 C 5.354123 7.520716 2.866093 4.830286 6.425144 26 C 4.037002 4.310825 4.421501 11.323040 4.636302 27 C 4.400375 4.344635 5.200702 11.523055 4.722969 28 C 5.486192 4.919622 6.549135 12.844304 5.576929 29 C 6.181391 5.429048 7.207427 13.911559 6.277822 30 C 5.929146 5.398260 6.671316 13.755455 6.212609 31 C 4.924883 4.862540 5.338122 12.523747 5.443496 32 H 2.097013 2.149748 6.230865 9.334661 1.080499 33 H 3.231909 2.144146 6.090268 12.101488 3.144948 34 H 3.098777 4.825137 1.979570 8.131887 4.189274 35 H 5.088553 6.133704 3.314924 10.930271 6.140575 36 H 6.849136 8.912526 3.342715 7.703998 8.153358 37 H 6.792165 9.019036 4.066111 5.629913 7.988882 38 H 7.934045 10.162941 5.829998 3.481469 8.946952 39 H 6.407786 8.398245 4.884498 3.489463 7.195033 40 H 4.939340 6.985786 2.514950 5.645575 5.980076 41 H 4.175794 4.360220 4.963029 10.737477 4.487142 42 H 7.125274 6.147995 8.282436 14.916744 7.099138 43 H 6.723660 6.099217 7.418381 14.650323 6.994429 44 H 3.257834 3.983102 4.048524 10.875773 4.127570 45 H 2.495730 4.183935 2.706753 9.113455 3.732424 46 H 5.559710 6.820203 3.002357 9.653015 6.541263 47 H 6.597800 7.853068 3.483026 10.561762 7.675998 48 H 6.057240 6.863272 4.186549 11.333681 6.924249 11 12 13 14 15 11 C 0.000000 12 C 2.527435 0.000000 13 C 3.333736 1.550691 0.000000 14 C 4.770183 2.548850 1.561363 0.000000 15 C 5.833029 3.914688 2.551643 1.533527 0.000000 16 C 5.427691 2.963607 2.518858 1.504743 2.480929 17 C 7.206941 4.780885 4.814905 3.914798 4.672273 18 C 6.612862 4.347718 4.261330 3.670967 4.357105 19 C 10.191771 8.874958 8.897072 8.913722 9.278455 20 C 7.280698 5.302732 5.264642 4.932294 5.493073 21 C 8.277650 6.343845 6.506615 6.141156 6.780125 22 C 9.125078 7.409051 7.566233 7.335927 7.895048 23 C 9.087155 7.586535 7.594781 7.532220 7.943811 24 C 8.184883 6.739115 6.562547 6.587745 6.883240 25 C 7.235261 5.552051 5.312610 5.228605 5.573858 26 C 3.239847 2.506166 1.523181 2.533798 3.003026 27 C 3.587943 3.563209 2.532821 3.624450 3.675084 28 C 4.245461 4.694193 3.802830 4.770141 4.680186 29 C 4.594093 5.049013 4.341788 5.120323 5.126938 30 C 4.321985 4.365974 3.838908 4.414941 4.667419 31 C 3.655456 3.092331 2.552558 3.114940 3.633305 32 H 3.127053 4.448693 5.181910 6.588468 7.551493 33 H 1.080581 2.864798 3.523798 4.844088 5.850951 34 H 4.227441 2.613527 1.929948 2.536741 3.129565 35 H 4.925493 2.758511 2.164619 1.092119 2.156949 36 H 8.138453 5.743524 5.875157 4.952041 5.670764 37 H 8.552526 6.508327 6.801138 6.306387 7.054650 38 H 9.972444 8.273773 8.529654 8.268269 8.874715 39 H 8.404652 7.188514 6.899943 7.062458 7.225372 40 H 6.668810 5.059367 4.590198 4.599904 4.798786 41 H 3.843975 3.805706 2.729206 3.871975 3.823914 42 H 5.420717 6.093760 5.424297 6.172426 6.095603 43 H 4.996998 5.041318 4.682321 5.082866 5.380173 44 H 2.758568 1.090429 2.183148 2.830175 4.241153 45 H 3.311570 1.089521 2.177478 2.737460 4.172589 46 H 5.962643 4.192085 2.757190 2.160498 1.090823 47 H 6.803775 4.715902 3.506009 2.174034 1.092157 48 H 5.816826 4.241912 2.819115 2.172570 1.091503 16 17 18 19 20 16 C 0.000000 17 C 2.432098 0.000000 18 C 2.227656 1.363743 0.000000 19 C 7.734358 6.611767 5.701563 0.000000 20 C 3.594706 2.534778 1.472664 4.229011 0.000000 21 C 4.718096 3.031634 2.501390 3.717889 1.398146 22 C 5.971428 4.406969 3.771673 2.452552 2.418439 23 C 6.316348 5.201874 4.266829 1.434751 2.794263 24 C 5.532124 4.934437 3.760212 2.454488 2.417481 25 C 4.150437 3.754126 2.484107 3.720551 1.397429 26 C 3.861318 6.241616 5.752144 10.273645 6.754567 27 C 4.881301 7.247595 6.571281 10.537926 7.386600 28 C 6.132313 8.534887 7.921674 11.878977 8.766922 29 C 6.571390 8.977283 8.549781 12.907031 9.544721 30 C 5.856156 8.191833 7.943122 12.700971 9.071261 31 C 4.511491 6.829609 6.585172 11.449110 7.734989 32 H 6.707350 7.879318 6.938570 8.596221 6.966063 33 H 5.715109 7.638478 7.175674 11.125477 7.994323 34 H 2.505318 4.244593 3.221948 7.079183 3.801964 35 H 2.120517 4.264970 4.329439 9.791807 5.697606 36 H 3.491107 1.079119 2.201984 6.601012 2.930639 37 H 4.823980 2.745992 2.724237 4.583402 2.156699 38 H 6.861039 5.073916 4.646296 2.668912 3.402034 39 H 6.172891 5.872158 4.629528 2.672477 3.400679 40 H 3.765849 4.018178 2.680023 4.594926 2.145489 41 H 4.912107 7.163304 6.313373 9.795478 6.943196 42 H 7.636794 10.044676 9.627738 13.927798 10.617143 43 H 6.489580 8.735501 8.628481 13.577937 9.831235 44 H 3.388933 5.144442 4.979111 9.791935 6.073994 45 H 2.550608 3.918482 3.491763 8.029735 4.408748 46 H 2.761618 4.796485 4.201041 8.593950 5.102794 47 H 2.691770 4.482668 4.407032 9.457062 5.600715 48 H 3.434605 5.704956 5.410697 10.253595 6.537652 21 22 23 24 25 21 C 0.000000 22 C 1.383517 0.000000 23 C 2.406397 1.397518 0.000000 24 C 2.780716 2.417906 1.396697 0.000000 25 C 2.407970 2.782596 2.407530 1.384423 0.000000 26 C 8.019650 9.056168 9.010461 7.906171 6.700706 27 C 8.710399 9.615570 9.372865 8.156559 7.075339 28 C 10.091291 10.998826 10.736583 9.502103 8.443316 29 C 10.829671 11.836273 11.702242 10.525081 9.385920 30 C 10.289797 11.394709 11.422337 10.339941 9.113779 31 C 8.931260 10.058424 10.142935 9.109090 7.852177 32 H 7.746282 8.149735 7.825916 7.043547 6.581559 33 H 9.021055 9.953609 9.971224 9.049960 8.019540 34 H 5.125675 6.001487 5.830429 4.706945 3.532251 35 H 6.795225 8.061391 8.387338 7.530283 6.158502 36 H 2.929498 4.248132 5.263439 5.270262 4.273697 37 H 1.084322 2.132897 3.384600 3.864774 3.394630 38 H 2.146701 1.083882 2.151780 3.398662 3.866436 39 H 3.864586 3.398854 2.151098 1.083886 2.146573 40 H 3.387719 3.865459 3.390689 2.142967 1.082886 41 H 8.286557 9.077245 8.701734 7.431679 6.451749 42 H 11.907929 12.903928 12.742592 11.546205 10.428461 43 H 11.000501 12.157659 12.270723 11.236939 9.978539 44 H 7.033240 8.175764 8.475991 7.698907 6.476738 45 H 5.350382 6.436818 6.721063 5.997314 4.817026 46 H 6.455928 7.442797 7.322366 6.166601 4.936779 47 H 6.796601 7.952893 8.107130 7.141511 5.829075 48 H 7.839318 8.941179 8.941450 7.830203 6.548889 26 27 28 29 30 26 C 0.000000 27 C 1.391452 0.000000 28 C 2.401562 1.384225 0.000000 29 C 2.818971 2.426226 1.383666 0.000000 30 C 2.439803 2.785392 2.380323 1.389190 0.000000 31 C 1.392049 2.375722 2.716007 2.388241 1.381688 32 H 5.612906 5.568275 6.397588 7.186921 7.222488 33 H 3.040741 3.463224 3.848967 3.893908 3.512540 34 H 3.200477 3.615075 4.998905 5.878543 5.635731 35 H 2.748422 4.026567 4.977515 5.028321 4.073769 36 H 7.295999 8.322729 9.604597 10.016378 9.186762 37 H 8.320611 9.150260 10.514516 11.137450 10.473812 38 H 10.033512 10.637629 12.021247 12.827678 12.339864 39 H 8.128766 8.195460 9.491167 10.608751 10.564931 40 H 5.881580 6.141173 7.490263 8.484602 8.304830 41 H 2.144264 1.081199 2.145112 3.400290 3.866451 42 H 3.901574 3.398296 2.140382 1.082970 2.165420 43 H 3.404173 3.867968 3.379474 2.166292 1.083292 44 H 2.716103 3.950576 4.873513 4.922886 3.996137 45 H 3.453950 4.477546 5.691651 6.105089 5.400507 46 H 3.320557 3.664756 4.764776 5.476458 5.252868 47 H 4.012519 4.735199 5.660859 5.992285 5.438841 48 H 2.672127 3.194598 3.949175 4.276314 3.896263 31 32 33 34 35 31 C 0.000000 32 H 6.486106 0.000000 33 H 3.057982 4.158331 0.000000 34 H 4.433990 4.814794 4.815470 0.000000 35 H 2.805293 7.113887 4.800112 3.531214 0.000000 36 H 7.828083 8.688538 8.579052 5.281006 5.212102 37 H 9.095877 8.245971 9.231708 5.663702 6.807677 38 H 10.989871 8.916541 10.805786 7.026812 8.931534 39 H 9.408054 7.054370 9.292980 4.978880 8.067268 40 H 7.099034 6.207088 7.411362 2.735006 5.612960 41 H 3.363449 5.189152 4.001162 3.177352 4.515862 42 H 3.384093 7.964984 4.656494 6.930282 6.036499 43 H 2.129943 8.024045 4.067251 6.552198 4.538662 44 H 2.769887 5.161786 2.732428 3.614007 2.597320 45 H 4.082293 4.578446 3.809532 2.519499 3.043793 46 H 4.257443 7.274587 6.133639 2.688623 3.057080 47 H 4.446869 8.511200 6.796989 3.945876 2.525270 48 H 3.098166 7.811322 5.668046 3.787631 2.475949 36 37 38 39 40 36 H 0.000000 37 H 2.315661 0.000000 38 H 4.713711 2.460127 0.000000 39 H 6.282890 4.948593 4.291633 0.000000 40 H 4.740230 4.288314 4.949308 2.474908 0.000000 41 H 8.238819 8.838296 10.121837 7.366187 5.470618 42 H 11.079713 12.220308 13.899773 11.589775 9.508065 43 H 9.680632 11.099054 13.069836 11.516375 9.213950 44 H 6.042149 7.054971 8.985344 8.206470 6.031799 45 H 4.829014 5.467137 7.260948 6.562108 4.500006 46 H 5.805749 6.888188 8.468657 6.393330 4.054932 47 H 5.372650 6.979553 8.883900 7.560230 5.167543 48 H 6.701216 8.115929 9.931307 8.096097 5.708771 41 42 43 44 45 41 H 0.000000 42 H 4.280038 0.000000 43 H 4.949108 2.532238 0.000000 44 H 4.441522 5.919334 4.469398 0.000000 45 H 4.560643 7.160450 6.041338 1.774068 0.000000 46 H 3.500576 6.437786 6.088148 4.753379 4.375583 47 H 4.900463 6.913051 6.020789 4.939589 4.826332 48 H 3.546215 5.177941 4.598214 4.434760 4.736645 46 47 48 46 H 0.000000 47 H 1.776562 0.000000 48 H 1.771084 1.771468 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2337906 0.0735375 0.0655927 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1629923126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.1218858663 Hartrees. 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-44707.chk" B after Tr= 0.003380 -0.001024 0.000666 Rot= 1.000000 0.000025 0.000045 -0.000079 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827002 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000013358 0.000010442 -0.000000376 2 9 0.000033507 -0.000025371 -0.000048722 3 9 -0.000030053 -0.000004767 0.000005965 4 8 -0.000057331 -0.000004185 -0.000019689 5 7 -0.000146068 -0.000055556 -0.000066629 6 7 0.000048736 0.000015085 -0.000011708 7 7 0.000072733 -0.000053979 0.000005455 8 7 0.000033476 0.000039795 0.000029534 9 7 -0.000057983 0.000025452 -0.000039360 10 6 0.000027166 0.000023968 0.000003253 11 6 -0.000041965 0.000014620 0.000085250 12 6 0.000029416 0.000042596 0.000058804 13 6 0.000094498 0.000010655 -0.000115621 14 6 0.000033712 -0.000002961 0.000002455 15 6 0.000008844 -0.000015392 0.000004122 16 6 -0.000043958 -0.000073155 -0.000027313 17 6 -0.000010482 0.000037712 -0.000038799 18 6 0.000002739 -0.000090677 0.000033036 19 6 0.000042885 -0.000021734 -0.000005755 20 6 -0.000006138 0.000020233 0.000063795 21 6 0.000002772 -0.000046149 -0.000055074 22 6 -0.000013608 0.000028397 -0.000027069 23 6 -0.000010592 0.000027046 0.000002379 24 6 0.000005388 -0.000029017 0.000028954 25 6 -0.000008879 0.000039096 0.000044891 26 6 -0.000115552 -0.000021263 0.000014688 27 6 0.000026000 -0.000002675 -0.000007873 28 6 0.000057186 -0.000010643 0.000011747 29 6 -0.000036188 -0.000000393 -0.000017194 30 6 0.000002625 0.000013500 -0.000019641 31 6 0.000009456 0.000056040 0.000079849 32 1 -0.000015102 0.000021381 -0.000004881 33 1 -0.000006578 0.000004551 -0.000015224 34 1 -0.000001577 -0.000016606 0.000064671 35 1 0.000000028 0.000026598 0.000015820 36 1 0.000004478 -0.000002166 0.000007958 37 1 0.000026190 0.000006812 0.000002961 38 1 0.000007308 -0.000005437 -0.000009346 39 1 -0.000000947 0.000000892 0.000007105 40 1 0.000013239 -0.000020771 -0.000028952 41 1 0.000012906 0.000013319 -0.000007576 42 1 0.000010332 0.000006528 -0.000006139 43 1 -0.000009803 -0.000001440 -0.000003886 44 1 0.000017302 -0.000001158 0.000003984 45 1 0.000000947 0.000021096 -0.000029239 46 1 0.000007560 0.000008091 -0.000007980 47 1 -0.000010337 -0.000009350 0.000010790 48 1 0.000005072 0.000000941 0.000026579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146068 RMS 0.000035504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073741 RMS 0.000019564 Search for a local minimum. Step number 241 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 DE= -1.43D-06 DEPred=-1.43D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-02 DXNew= 1.4142D-01 3.7955D-02 Trust test= 1.00D+00 RLast= 1.27D-02 DXMaxT set to 8.41D-02 ITU= 1 1 -1 1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00001 0.00046 0.00104 0.00178 0.00306 Eigenvalues --- 0.00369 0.00375 0.00610 0.00776 0.00820 Eigenvalues --- 0.01272 0.01356 0.01417 0.01546 0.01611 Eigenvalues --- 0.01673 0.01773 0.01866 0.01935 0.01960 Eigenvalues --- 0.02025 0.02123 0.02159 0.02166 0.02225 Eigenvalues --- 0.02256 0.02334 0.02372 0.02502 0.02645 Eigenvalues --- 0.02821 0.03102 0.03623 0.03812 0.04064 Eigenvalues --- 0.04311 0.04464 0.04579 0.04906 0.05041 Eigenvalues --- 0.05244 0.05442 0.05491 0.06180 0.06599 Eigenvalues --- 0.07658 0.07748 0.08214 0.08851 0.10283 Eigenvalues --- 0.10373 0.11961 0.12167 0.12558 0.13042 Eigenvalues --- 0.13888 0.14046 0.14392 0.14678 0.15056 Eigenvalues --- 0.15301 0.15398 0.15595 0.15860 0.16015 Eigenvalues --- 0.16414 0.16483 0.17160 0.17236 0.18291 Eigenvalues --- 0.18848 0.19547 0.20077 0.20673 0.21243 Eigenvalues --- 0.21754 0.22105 0.22405 0.22618 0.22631 Eigenvalues --- 0.23301 0.23379 0.24179 0.24446 0.25241 Eigenvalues --- 0.26512 0.26886 0.27007 0.27773 0.28497 Eigenvalues --- 0.29619 0.30819 0.31372 0.32083 0.32580 Eigenvalues --- 0.33002 0.33377 0.33931 0.34452 0.34735 Eigenvalues --- 0.34985 0.35016 0.35229 0.35383 0.35580 Eigenvalues --- 0.35596 0.35771 0.36115 0.36341 0.36662 Eigenvalues --- 0.36739 0.37093 0.37998 0.38427 0.39379 Eigenvalues --- 0.39752 0.40831 0.41252 0.41942 0.42557 Eigenvalues --- 0.43667 0.44685 0.45479 0.45975 0.46693 Eigenvalues --- 0.47835 0.48099 0.48201 0.49933 0.50568 Eigenvalues --- 0.51031 0.51718 0.52504 0.55550 0.60147 Eigenvalues --- 0.61566 0.63429 1.18316 Eigenvalue 1 is 1.20D-05 Eigenvector: D15 D16 D14 D73 D75 1 0.27495 0.26676 0.25770 -0.24865 -0.24264 D74 D76 D18 D19 D17 1 -0.24069 -0.23467 0.19860 0.19042 0.18135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 RFO step: Lambda=-7.58868932D-07. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.25094 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.74906 Iteration 1 RMS(Cart)= 0.00127834 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28304 0.00000 0.00005 0.00000 0.00005 3.28310 R2 3.25239 -0.00000 -0.00002 0.00000 -0.00002 3.25237 R3 2.56813 -0.00006 -0.00010 0.00000 -0.00010 2.56803 R4 2.53442 -0.00003 -0.00005 0.00000 -0.00005 2.53438 R5 2.65105 -0.00003 -0.00008 0.00000 -0.00008 2.65097 R6 1.83992 0.00007 0.00009 0.00000 0.00009 1.84001 R7 2.55399 0.00006 0.00012 0.00000 0.00012 2.55410 R8 2.54574 -0.00002 -0.00003 0.00000 -0.00003 2.54571 R9 2.72688 -0.00007 -0.00016 0.00000 -0.00016 2.72671 R10 2.48937 0.00001 -0.00000 0.00000 -0.00000 2.48937 R11 2.56835 -0.00005 -0.00006 0.00000 -0.00006 2.56829 R12 2.48540 0.00005 0.00005 0.00000 0.00005 2.48545 R13 2.45418 0.00003 0.00002 0.00000 0.00002 2.45420 R14 2.60915 0.00001 0.00004 0.00000 0.00004 2.60919 R15 2.18573 -0.00007 -0.00004 0.00000 -0.00004 2.18568 R16 2.04185 -0.00002 -0.00003 0.00000 -0.00003 2.04182 R17 2.04200 0.00002 0.00004 0.00000 0.00004 2.04204 R18 2.93038 0.00004 0.00015 0.00000 0.00015 2.93053 R19 2.06061 -0.00001 -0.00003 0.00000 -0.00003 2.06058 R20 2.05890 -0.00003 -0.00007 0.00000 -0.00007 2.05883 R21 2.95055 0.00001 0.00002 0.00000 0.00002 2.95057 R22 2.87839 0.00000 -0.00008 0.00000 -0.00008 2.87831 R23 2.89795 -0.00001 0.00002 0.00000 0.00002 2.89797 R24 2.84355 0.00001 0.00003 0.00000 0.00003 2.84358 R25 2.06381 0.00001 0.00004 0.00000 0.00004 2.06384 R26 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06388 0.00002 0.00003 0.00000 0.00003 2.06390 R28 2.06264 -0.00003 -0.00005 0.00000 -0.00005 2.06260 R29 2.57710 0.00001 0.00000 0.00000 0.00000 2.57710 R30 2.03924 0.00000 0.00002 0.00000 0.00002 2.03926 R31 2.78293 -0.00002 -0.00006 0.00000 -0.00006 2.78288 R32 2.71129 -0.00004 -0.00006 0.00000 -0.00006 2.71122 R33 2.64211 -0.00007 -0.00012 0.00000 -0.00012 2.64199 R34 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R35 2.61447 -0.00004 -0.00005 0.00000 -0.00005 2.61442 R36 2.04907 -0.00002 -0.00003 0.00000 -0.00003 2.04904 R37 2.64093 -0.00003 -0.00005 0.00000 -0.00005 2.64088 R38 2.04824 -0.00001 -0.00002 0.00000 -0.00002 2.04822 R39 2.63938 -0.00006 -0.00006 0.00000 -0.00006 2.63931 R40 2.61618 -0.00001 -0.00001 0.00000 -0.00001 2.61617 R41 2.04825 -0.00000 -0.00001 0.00000 -0.00001 2.04824 R42 2.04636 0.00003 0.00007 0.00000 0.00007 2.04642 R43 2.62946 0.00004 0.00009 0.00000 0.00009 2.62955 R44 2.63059 0.00000 -0.00004 0.00000 -0.00004 2.63055 R45 2.61581 -0.00000 -0.00003 0.00000 -0.00003 2.61578 R46 2.04317 -0.00000 0.00000 0.00000 0.00000 2.04317 R47 2.61475 0.00003 0.00007 0.00000 0.00007 2.61482 R48 2.62519 -0.00000 -0.00003 0.00000 -0.00003 2.62516 R49 2.04652 0.00001 0.00002 0.00000 0.00002 2.04654 R50 2.61101 0.00003 0.00007 0.00000 0.00007 2.61108 R51 2.04713 0.00001 0.00002 0.00000 0.00002 2.04714 A1 1.55988 -0.00001 -0.00003 0.00000 -0.00003 1.55985 A2 1.87131 0.00000 -0.00001 0.00000 -0.00001 1.87130 A3 1.91152 -0.00005 -0.00009 0.00000 -0.00009 1.91142 A4 2.10233 0.00003 0.00011 0.00000 0.00011 2.10244 A5 2.26617 0.00002 -0.00001 0.00000 -0.00001 2.26616 A6 1.78730 0.00004 0.00004 0.00000 0.00004 1.78734 A7 1.78767 0.00001 -0.00000 0.00000 -0.00000 1.78767 A8 1.96262 -0.00000 -0.00001 0.00000 -0.00001 1.96261 A9 2.00995 -0.00002 -0.00000 0.00000 -0.00000 2.00995 A10 2.12357 0.00002 0.00006 0.00000 0.00006 2.12363 A11 2.14965 -0.00001 -0.00006 0.00000 -0.00006 2.14959 A12 1.92827 0.00002 0.00006 0.00000 0.00006 1.92833 A13 2.14304 -0.00001 -0.00001 0.00000 -0.00001 2.14303 A14 2.21187 -0.00001 -0.00005 0.00000 -0.00005 2.21182 A15 1.95298 -0.00002 -0.00005 0.00000 -0.00005 1.95293 A16 1.91114 -0.00001 -0.00016 0.00000 -0.00016 1.91098 A17 1.85372 0.00001 0.00020 0.00000 0.00020 1.85392 A18 1.92484 0.00002 -0.00004 0.00000 -0.00004 1.92480 A19 1.91798 0.00001 0.00006 0.00000 0.00006 1.91804 A20 1.90136 -0.00001 -0.00001 0.00000 -0.00001 1.90136 A21 1.91800 -0.00000 0.00005 0.00000 0.00005 1.91805 A22 1.92572 -0.00004 -0.00022 0.00000 -0.00022 1.92550 A23 1.86569 0.00004 0.00024 0.00000 0.00024 1.86593 A24 1.91941 0.00003 -0.00001 0.00000 -0.00001 1.91941 A25 1.90648 -0.00003 -0.00008 0.00000 -0.00008 1.90640 A26 1.92779 0.00000 0.00002 0.00000 0.00002 1.92781 A27 1.93847 -0.00001 -0.00007 0.00000 -0.00007 1.93840 A28 1.92790 0.00007 0.00029 0.00000 0.00029 1.92819 A29 1.88530 -0.00002 -0.00005 0.00000 -0.00005 1.88525 A30 1.91079 -0.00005 -0.00021 0.00000 -0.00021 1.91058 A31 1.90793 0.00003 0.00016 0.00000 0.00016 1.90809 A32 1.89263 -0.00001 -0.00012 0.00000 -0.00012 1.89252 A33 1.91411 -0.00000 -0.00009 0.00000 -0.00009 1.91402 A34 1.93140 -0.00000 0.00004 0.00000 0.00004 1.93144 A35 1.93005 -0.00001 -0.00004 0.00000 -0.00004 1.93001 A36 1.90141 0.00001 0.00007 0.00000 0.00007 1.90147 A37 1.89363 0.00000 -0.00004 0.00000 -0.00004 1.89359 A38 1.89253 0.00001 0.00007 0.00000 0.00007 1.89260 A39 1.98374 0.00001 0.00002 0.00000 0.00002 1.98376 A40 2.13804 -0.00003 -0.00018 0.00000 -0.00018 2.13786 A41 2.16126 0.00002 0.00017 0.00000 0.00017 2.16143 A42 1.92854 0.00002 0.00006 0.00000 0.00006 1.92860 A43 2.11503 -0.00000 0.00008 0.00000 0.00008 2.11511 A44 2.23937 -0.00002 -0.00014 0.00000 -0.00014 2.23923 A45 1.98991 -0.00002 -0.00003 0.00000 -0.00003 1.98988 A46 2.08309 -0.00001 -0.00005 0.00000 -0.00005 2.08304 A47 2.21012 0.00003 0.00008 0.00000 0.00008 2.21020 A48 2.11539 0.00000 -0.00001 0.00000 -0.00001 2.11538 A49 2.09195 -0.00000 -0.00002 0.00000 -0.00002 2.09194 A50 2.07584 0.00000 0.00003 0.00000 0.00003 2.07587 A51 2.10805 0.00000 -0.00000 0.00000 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0.00000 0.00005 0.00000 0.00005 3.12809 D78 -0.03381 -0.00001 -0.00039 0.00000 -0.00039 -0.03420 D79 -0.01266 0.00001 0.00010 0.00000 0.00010 -0.01256 D80 3.10867 -0.00001 -0.00034 0.00000 -0.00034 3.10833 D81 -3.13150 0.00001 0.00016 0.00000 0.00016 -3.13134 D82 0.00543 -0.00001 -0.00021 0.00000 -0.00021 0.00522 D83 0.00922 0.00000 0.00011 0.00000 0.00011 0.00933 D84 -3.13704 -0.00001 -0.00026 0.00000 -0.00026 -3.13730 D85 0.00692 -0.00001 -0.00020 0.00000 -0.00020 0.00673 D86 3.13854 -0.00000 -0.00007 0.00000 -0.00007 3.13847 D87 -3.11461 0.00000 0.00023 0.00000 0.00023 -3.11437 D88 0.01701 0.00001 0.00036 0.00000 0.00036 0.01737 D89 3.14062 0.00001 0.00037 0.00000 0.00037 3.14099 D90 0.00238 0.00000 0.00009 0.00000 0.00009 0.00248 D91 0.00893 0.00001 0.00024 0.00000 0.00024 0.00918 D92 -3.12930 -0.00000 -0.00004 0.00000 -0.00004 -3.12934 D93 3.13918 -0.00000 -0.00017 0.00000 -0.00017 3.13901 D94 -0.00076 -0.00001 -0.00022 0.00000 -0.00022 -0.00098 D95 -0.00578 0.00001 0.00011 0.00000 0.00011 -0.00566 D96 3.13747 0.00000 0.00006 0.00000 0.00006 3.13753 D97 -0.00010 -0.00001 -0.00021 0.00000 -0.00021 -0.00031 D98 -3.13699 0.00000 0.00016 0.00000 0.00016 -3.13683 D99 3.13983 -0.00001 -0.00016 0.00000 -0.00016 3.13967 D100 0.00294 0.00001 0.00021 0.00000 0.00021 0.00315 D101 -3.11113 -0.00000 0.00007 0.00000 0.00007 -3.11106 D102 0.01916 -0.00000 0.00006 0.00000 0.00006 0.01922 D103 -0.00077 -0.00001 -0.00042 0.00000 -0.00042 -0.00119 D104 3.12952 -0.00001 -0.00043 0.00000 -0.00043 3.12909 D105 -0.02347 -0.00002 -0.00058 0.00000 -0.00058 -0.02405 D106 3.10857 0.00000 -0.00007 0.00000 -0.00007 3.10850 D107 -3.13331 -0.00001 -0.00008 0.00000 -0.00008 -3.13339 D108 -0.00127 0.00001 0.00043 0.00000 0.00043 -0.00084 D109 -3.14125 0.00001 0.00035 0.00000 0.00035 -3.14090 D110 0.00223 0.00000 0.00017 0.00000 0.00017 0.00240 D111 0.01173 0.00001 0.00035 0.00000 0.00035 0.01208 D112 -3.12798 0.00000 0.00018 0.00000 0.00018 -3.12780 D113 -3.14131 -0.00000 -0.00008 0.00000 -0.00008 -3.14139 D114 -0.00147 -0.00001 -0.00022 0.00000 -0.00022 -0.00170 D115 -0.00160 0.00001 0.00009 0.00000 0.00009 -0.00151 D116 3.13823 0.00000 -0.00005 0.00000 -0.00005 3.13818 D117 -0.00042 -0.00000 -0.00009 0.00000 -0.00009 -0.00052 D118 3.14111 0.00000 0.00008 0.00000 0.00008 3.14120 D119 -3.14022 -0.00000 0.00005 0.00000 0.00005 -3.14017 D120 0.00132 0.00001 0.00023 0.00000 0.00023 0.00154 D121 3.13406 0.00002 0.00033 0.00000 0.00033 3.13439 D122 0.00188 -0.00001 -0.00017 0.00000 -0.00017 0.00171 D123 -0.00748 0.00001 0.00016 0.00000 0.00016 -0.00732 D124 -3.13966 -0.00001 -0.00034 0.00000 -0.00034 -3.14000 Item Value Threshold Converged? Maximum Force 0.000074 0.000002 NO RMS Force 0.000020 0.000001 NO Maximum Displacement 0.006668 0.000006 NO RMS Displacement 0.001278 0.000004 NO Predicted change in Energy=-3.540426D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003616 7.876606 6.630928 2 9 0 -2.037168 10.798434 2.859482 3 9 0 2.342718 9.517252 -0.057179 4 8 0 1.068624 8.394444 4.422639 5 7 0 1.131962 11.116452 5.112776 6 7 0 2.110605 10.810616 5.993385 7 7 0 2.805913 12.410340 4.557331 8 7 0 -0.505534 7.375382 6.474879 9 7 0 3.789911 4.382640 12.017832 10 6 0 3.087144 11.612525 5.621049 11 6 0 1.571473 12.064839 4.262976 12 6 0 -0.113006 10.387069 5.120318 13 6 0 -0.073902 9.166444 4.164577 14 6 0 -1.363148 8.304769 4.346909 15 6 0 -1.346631 7.084808 3.417845 16 6 0 -1.492445 7.846389 5.774308 17 6 0 -2.215581 7.206626 8.006516 18 6 0 -0.890115 7.013196 7.750545 19 6 0 3.003219 4.831780 11.298703 20 6 0 0.112437 6.461248 8.677310 21 6 0 -0.129460 6.399158 10.052904 22 6 0 0.812125 5.864295 10.913946 23 6 0 2.024224 5.386407 10.408549 24 6 0 2.280310 5.453802 9.037218 25 6 0 1.330498 5.987249 8.182875 26 6 0 0.038929 9.658065 2.727383 27 6 0 1.155320 9.346436 1.957431 28 6 0 1.257542 9.832100 0.665253 29 6 0 0.283508 10.631060 0.092931 30 6 0 -0.835546 10.950231 0.851653 31 6 0 -0.934572 10.461341 2.140196 32 1 0 4.036099 11.628708 6.137446 33 1 0 0.962533 12.461750 3.463379 34 1 0 0.964582 8.014383 5.313037 35 1 0 -2.224857 8.930978 4.105899 36 1 0 -2.763474 6.975708 8.907076 37 1 0 -1.055200 6.789787 10.460499 38 1 0 0.620038 5.821520 11.979802 39 1 0 3.222543 5.086104 8.647610 40 1 0 1.524449 6.036759 7.118616 41 1 0 1.942328 8.734910 2.376534 42 1 0 0.407600 10.990918 -0.920948 43 1 0 -1.632866 11.571419 0.461852 44 1 0 -0.928574 11.056544 4.845269 45 1 0 -0.262332 10.050465 6.145684 46 1 0 -0.449081 6.493574 3.604237 47 1 0 -2.225284 6.458837 3.588041 48 1 0 -1.343602 7.398642 2.372461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867741 0.000000 3 F 8.718130 5.415879 0.000000 4 O 4.661313 4.227124 4.790907 0.000000 5 N 5.468492 3.901520 5.545431 2.808849 0.000000 6 N 5.930441 5.198607 6.191607 3.064450 1.351573 7 N 7.655402 5.379254 5.466097 4.377641 2.187413 8 N 2.552644 5.209058 7.440963 2.779954 4.304919 9 N 9.347648 12.609228 13.200928 9.010378 10.004435 10 C 7.216252 5.877718 6.098083 3.983296 2.080183 11 C 6.639272 4.073803 5.074324 3.708119 1.347133 12 C 4.115823 2.997165 5.796001 2.419412 1.442915 13 C 4.041014 2.867242 4.877124 1.402835 2.481073 14 C 2.844504 2.980790 5.882138 2.434603 3.836364 15 C 3.700872 3.818328 5.621732 2.925443 5.026964 16 C 1.737340 4.184197 7.176803 2.947278 4.244815 17 C 1.721079 6.278923 9.546741 5.004107 5.904788 18 C 2.542814 6.290171 8.813742 4.101153 5.280467 19 C 8.193970 11.498996 12.302275 7.982198 9.014677 20 C 3.987568 7.568296 9.518646 4.770091 5.951157 21 C 4.706755 8.645132 10.864988 6.092328 6.946145 22 C 6.078940 9.866031 11.664150 6.971693 7.832051 23 C 6.763925 10.137719 11.255967 6.767021 7.853329 24 C 6.291270 9.239595 9.961103 5.604453 6.984665 25 C 4.976218 7.926360 9.021308 4.472420 5.981108 26 C 5.260071 2.372356 3.616774 2.351788 3.001952 27 C 6.426408 3.621322 2.344728 2.644060 3.617969 28 C 7.587536 4.074747 1.341136 4.027467 4.630960 29 C 7.819055 3.614880 2.345943 4.936115 5.114130 30 C 6.895486 2.344850 3.602883 4.786424 4.696370 31 C 5.579289 1.358942 4.057141 3.673473 3.679125 32 H 7.992458 6.951185 6.760116 4.712423 3.121917 33 H 6.840121 3.482746 4.792631 4.180241 2.135191 34 H 4.183589 4.772984 5.744309 0.973693 3.113029 35 H 2.844985 2.253037 6.207873 3.351897 4.130174 36 H 2.459702 7.191255 10.624995 6.066957 6.834977 37 H 4.432055 8.649217 11.384483 6.598583 7.218161 38 H 6.779727 10.724302 12.708854 7.995741 8.686451 39 H 7.114701 9.684922 9.807269 5.782289 7.295936 40 H 4.911847 7.314293 8.017196 3.610366 5.475465 41 H 6.580192 4.508632 2.587533 2.250739 3.716915 42 H 8.852467 4.506173 2.581176 5.977671 6.078345 43 H 7.320390 2.551392 4.504916 5.751440 5.429767 44 H 4.195997 2.288876 6.091369 3.354727 2.078692 45 H 3.532105 3.809019 6.748786 2.735458 2.036489 46 H 4.195150 4.648495 5.508424 2.566421 5.113355 47 H 3.446017 4.404348 6.596072 3.910621 5.940480 48 H 4.595502 3.503828 4.897000 3.318687 5.240215 6 7 8 9 10 6 N 0.000000 7 N 2.259386 0.000000 8 N 4.344750 6.324040 0.000000 9 N 8.968439 11.003240 7.624413 0.000000 10 C 1.317315 1.359079 5.620475 9.679047 0.000000 11 C 2.204099 1.315241 5.585470 11.138915 2.084756 12 C 2.426125 3.595924 3.325533 9.942918 3.463153 13 C 3.289364 4.355509 2.954946 9.974340 4.254037 14 C 4.588803 5.855003 2.475382 10.038932 5.689444 15 C 5.698029 6.848602 3.183918 10.375238 6.709149 16 C 4.670825 6.386436 1.298707 8.881578 5.931264 17 C 5.979743 8.011924 2.301880 7.754449 7.295292 18 C 5.149012 7.279176 1.380726 6.858003 6.442605 19 C 8.042987 10.144930 6.484638 1.156614 8.844281 20 C 5.487544 7.721447 2.463378 5.385491 6.687695 21 C 6.399887 8.657486 3.727829 4.825842 7.560891 22 C 7.096764 9.339831 4.870823 3.504437 8.138342 23 C 6.994511 9.175153 5.082269 2.591329 7.925560 24 C 6.163535 8.290902 4.244876 3.508610 7.088797 25 C 5.354186 7.521803 2.866213 4.830153 6.425923 26 C 4.035714 4.310444 4.421630 11.323092 4.635173 27 C 4.398331 4.344128 5.201040 11.523541 4.721143 28 C 5.483995 4.918643 6.549477 12.844864 5.574699 29 C 6.179473 5.427636 7.207724 13.911897 6.275646 30 C 5.927622 5.396684 6.671516 13.755423 6.210738 31 C 4.923633 4.861314 5.338229 12.523539 5.442036 32 H 2.097035 2.149667 6.231458 9.335151 1.080484 33 H 3.231910 2.144161 6.090607 12.101435 3.144947 34 H 3.097605 4.825560 1.979758 8.131809 4.188885 35 H 5.088406 6.133385 3.314818 10.929936 6.140336 36 H 6.852209 8.914796 3.342697 7.703743 8.156456 37 H 6.792974 9.019213 4.065737 5.629808 7.989874 38 H 7.934107 10.162858 5.829715 3.481367 8.947407 39 H 6.407134 8.399310 4.884681 3.489292 7.195316 40 H 4.939578 6.987479 2.515380 5.645418 5.981127 41 H 4.173546 4.360097 4.963545 10.738270 4.485326 42 H 7.123253 6.146397 8.282763 14.917150 7.096764 43 H 6.722370 6.097500 7.418497 14.650110 6.992675 44 H 3.258107 3.982721 4.047907 10.874316 4.127582 45 H 2.496368 4.184018 2.706212 9.111916 3.732862 46 H 5.558496 6.819934 3.003557 9.654723 6.540342 47 H 6.597241 7.853207 3.483020 10.561938 7.675643 48 H 6.056748 6.863618 4.187210 11.335007 6.923989 11 12 13 14 15 11 C 0.000000 12 C 2.527334 0.000000 13 C 3.334312 1.550772 0.000000 14 C 4.770448 2.548919 1.561373 0.000000 15 C 5.833548 3.914737 2.551599 1.533538 0.000000 16 C 5.428355 2.964053 2.519136 1.504758 2.480764 17 C 7.208197 4.781859 4.815410 3.914752 4.671811 18 C 6.613747 4.347989 4.261672 3.671056 4.357273 19 C 10.191590 8.873812 8.896839 8.913711 9.279292 20 C 7.281165 5.302366 5.264748 4.932372 5.493604 21 C 8.277463 6.343037 6.506410 6.140987 6.780534 22 C 9.124623 7.407933 7.565925 7.335781 7.895658 23 C 9.087052 7.585497 7.594604 7.532238 7.944632 24 C 8.185453 6.738485 6.562671 6.588003 6.884202 25 C 7.236075 5.551700 5.312847 5.228887 5.574690 26 C 3.240262 2.506126 1.523138 2.533791 3.003026 27 C 3.588654 3.563063 2.532760 3.624549 3.675258 28 C 4.245855 4.694038 3.802776 4.770256 4.680394 29 C 4.593893 5.048898 4.341790 5.120492 5.127212 30 C 4.321252 4.365858 3.838940 4.415162 4.667766 31 C 3.654813 3.092185 2.552572 3.115134 3.633614 32 H 3.127016 4.448740 5.181415 6.588358 7.550963 33 H 1.080602 2.864704 3.524899 4.844575 5.851992 34 H 4.228136 2.613039 1.929937 2.536938 3.130107 35 H 4.925229 2.758471 2.164601 1.092138 2.157091 36 H 8.139944 5.744729 5.875749 4.952014 5.670186 37 H 8.551893 6.507357 6.800741 6.306027 7.054853 38 H 9.971643 8.272491 8.529233 8.268047 8.875291 39 H 8.405582 7.188039 6.900241 7.062889 7.226522 40 H 6.670430 5.059609 4.590861 4.600482 4.799709 41 H 3.845078 3.805572 2.729195 3.872154 3.824188 42 H 5.420422 6.093648 5.424307 6.172622 6.095911 43 H 4.995978 5.041227 4.682355 5.083053 5.380474 44 H 2.757890 1.090413 2.183182 2.830103 4.241108 45 H 3.311365 1.089485 2.177564 2.737671 4.172761 46 H 5.962849 4.191748 2.756624 2.160442 1.090824 47 H 6.804275 4.715993 3.505991 2.174080 1.092171 48 H 5.817654 4.242142 2.819386 2.172531 1.091479 16 17 18 19 20 16 C 0.000000 17 C 2.432072 0.000000 18 C 2.227672 1.363744 0.000000 19 C 7.734197 6.611676 5.701408 0.000000 20 C 3.594674 2.534802 1.472634 4.228887 0.000000 21 C 4.717901 3.031767 2.501299 3.717844 1.398080 22 C 5.971232 4.407040 3.771565 2.452553 2.418358 23 C 6.316222 5.201818 4.266709 1.434718 2.794173 24 C 5.532154 4.934346 3.760164 2.454349 2.417469 25 C 4.150494 3.754019 2.484069 3.720415 1.397431 26 C 3.861481 6.241925 5.752444 10.273635 6.754753 27 C 4.881531 7.247978 6.571756 10.538321 7.387062 28 C 6.132529 8.535211 7.922121 11.879429 8.767381 29 C 6.571640 8.977585 8.550169 12.907278 9.545060 30 C 5.856440 8.192139 7.943421 12.700883 9.071414 31 C 4.511758 6.829924 6.585415 11.448860 7.735039 32 H 6.708398 7.882368 6.940650 8.596723 6.967688 33 H 5.715668 7.639164 7.176268 11.125338 7.994608 34 H 2.505589 4.245084 3.222379 7.079068 3.802199 35 H 2.120460 4.264773 4.329303 9.791457 5.697395 36 H 3.491108 1.079129 2.201919 6.600838 2.930585 37 H 4.823688 2.746319 2.724154 4.583355 2.156635 38 H 6.860818 5.074076 4.646210 2.668900 3.401964 39 H 6.173018 5.872036 4.629511 2.672279 3.400686 40 H 3.766108 4.018056 2.680090 4.594765 2.145576 41 H 4.912434 7.163837 6.314034 9.796174 6.943906 42 H 7.637060 10.044976 9.628142 13.928104 10.617513 43 H 6.489820 8.735728 8.628680 13.577679 9.831261 44 H 3.389124 5.145069 4.979033 9.790480 6.073302 45 H 2.551283 3.919859 3.492089 8.028206 4.408181 46 H 2.761870 4.796773 4.201950 8.595624 5.104157 47 H 2.691119 4.481318 4.406408 9.457213 5.600501 48 H 3.434413 5.704366 5.410915 10.254824 6.538339 21 22 23 24 25 21 C 0.000000 22 C 1.383493 0.000000 23 C 2.406346 1.397493 0.000000 24 C 2.780703 2.417888 1.396665 0.000000 25 C 2.407936 2.782548 2.407466 1.384417 0.000000 26 C 8.019483 9.055956 9.010482 7.906556 6.701152 27 C 8.710556 9.615729 9.373271 8.157302 7.076085 28 C 10.091425 10.998980 10.737029 9.502911 8.444101 29 C 10.829617 11.836209 11.702498 10.525753 9.386606 30 C 10.289502 11.394354 11.422289 10.340346 9.114261 31 C 8.930872 10.057955 10.142736 9.109325 7.852516 32 H 7.747960 8.150915 7.826639 7.044212 6.582562 33 H 9.020494 9.952887 9.971111 9.050720 8.020486 34 H 5.125644 6.001358 5.830381 4.707147 3.532583 35 H 6.794680 8.060850 8.387018 7.530285 6.158557 36 H 2.929738 4.248255 5.263303 5.270000 4.273421 37 H 1.084306 2.132851 3.384528 3.864740 3.394582 38 H 2.146706 1.083871 2.151720 3.398606 3.866377 39 H 3.864568 3.398819 2.151059 1.083881 2.146597 40 H 3.387742 3.865447 3.390633 2.142942 1.082920 41 H 8.287021 9.077730 8.702439 7.432672 6.452719 42 H 11.907902 12.903899 12.742900 11.546937 10.429191 43 H 11.000037 12.157118 12.270513 11.237219 9.978912 44 H 7.032020 8.174247 8.474642 7.698057 6.476170 45 H 5.349399 6.435432 6.719657 5.996274 4.816324 46 H 6.457273 7.444358 7.324051 6.168304 4.938339 47 H 6.796359 7.952875 8.107266 7.141709 5.829107 48 H 7.839790 8.941942 8.942597 7.831610 6.550095 26 27 28 29 30 26 C 0.000000 27 C 1.391497 0.000000 28 C 2.401600 1.384212 0.000000 29 C 2.819020 2.426248 1.383703 0.000000 30 C 2.439828 2.785399 2.380332 1.389176 0.000000 31 C 1.392029 2.375724 2.716020 2.388267 1.381725 32 H 5.611536 5.565984 6.394769 7.184247 7.220309 33 H 3.042266 3.465577 3.851181 3.895179 3.512676 34 H 3.200646 3.615361 4.999181 5.878807 5.635921 35 H 2.748399 4.026676 4.977667 5.028528 4.074026 36 H 7.296377 8.323152 9.604957 10.016729 9.187143 37 H 8.320170 9.150137 10.514336 11.137054 10.473178 38 H 10.033147 10.637644 12.021238 12.827417 12.339291 39 H 8.129411 8.196483 9.492298 10.609760 10.565653 40 H 5.882479 6.142316 7.491444 8.485740 8.305817 41 H 2.144350 1.081200 2.145050 3.400281 3.866457 42 H 3.901631 3.398304 2.140396 1.082980 2.165451 43 H 3.404182 3.867983 3.379507 2.166303 1.083301 44 H 2.716109 3.950530 4.873490 4.922895 3.996114 45 H 3.453914 4.477372 5.691469 6.104986 5.400456 46 H 3.319794 3.664000 4.764026 5.475834 5.252416 47 H 4.012786 4.735567 5.661419 5.993102 5.439835 48 H 2.672518 3.195428 3.949965 4.276946 3.896763 31 32 33 34 35 31 C 0.000000 32 H 6.484468 0.000000 33 H 3.058015 4.158293 0.000000 34 H 4.434107 4.814271 4.816669 0.000000 35 H 2.805501 7.113685 4.799858 3.531268 0.000000 36 H 7.828485 8.692264 8.579838 5.281512 5.211956 37 H 9.095179 8.247743 9.230498 5.663525 6.806888 38 H 10.989203 8.917737 10.804601 7.026601 8.930873 39 H 9.408572 7.054677 9.294302 4.979216 8.067488 40 H 7.099885 6.208137 7.413299 2.735793 5.613400 41 H 3.363477 5.186753 4.003819 3.177766 4.516036 42 H 3.384152 7.962016 4.657641 6.930552 6.036752 43 H 2.129960 8.022021 4.066688 6.552346 4.538884 44 H 2.769787 5.161886 2.731393 3.613529 2.597124 45 H 4.082237 4.579020 3.809114 2.518779 3.043925 46 H 4.257029 7.273485 6.134462 2.689108 3.057120 47 H 4.447721 8.510696 6.797990 3.945958 2.525798 48 H 3.098609 7.810873 5.669516 3.788645 2.475777 36 37 38 39 40 36 H 0.000000 37 H 2.316439 0.000000 38 H 4.714016 2.460131 0.000000 39 H 6.282542 4.948554 4.291546 0.000000 40 H 4.739884 4.288335 4.949284 2.474893 0.000000 41 H 8.239378 8.838505 10.122206 7.367438 5.471927 42 H 11.080058 12.219926 13.899537 11.590860 9.509238 43 H 9.680943 11.098227 13.069051 11.516986 9.214858 44 H 6.043042 7.053514 8.983609 8.205835 6.031887 45 H 4.830645 5.466103 7.259441 6.561163 4.499890 46 H 5.805943 6.889372 8.470228 6.395108 4.056397 47 H 5.371121 6.979205 8.883900 7.560586 5.167553 48 H 6.700455 8.116047 9.931978 8.097840 5.710203 41 42 43 44 45 41 H 0.000000 42 H 4.279994 0.000000 43 H 4.949122 2.532315 0.000000 44 H 4.441477 5.919369 4.469393 0.000000 45 H 4.560450 7.160346 6.041326 1.774022 0.000000 46 H 3.499954 6.437181 6.087729 4.752975 4.375535 47 H 4.900739 6.913957 6.021836 4.939736 4.826439 48 H 3.547247 5.178580 4.598496 4.434780 4.736931 46 47 48 46 H 0.000000 47 H 1.776616 0.000000 48 H 1.771041 1.771505 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338018 0.0735396 0.0655852 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1425450119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.1014384573 Hartrees. 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-44707.chk" B after Tr= 0.002030 -0.000461 0.000138 Rot= 1.000000 0.000009 0.000029 -0.000045 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827037 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003441 0.000002464 -0.000000253 2 9 0.000008506 -0.000006463 -0.000012309 3 9 -0.000007272 -0.000000938 0.000001649 4 8 -0.000014220 -0.000000906 -0.000004967 5 7 -0.000036802 -0.000013828 -0.000016702 6 7 0.000012198 0.000003897 -0.000002775 7 7 0.000018079 -0.000013409 0.000001595 8 7 0.000008358 0.000009842 0.000007111 9 7 -0.000014597 0.000006430 -0.000009711 10 6 0.000006514 0.000006214 0.000001117 11 6 -0.000010739 0.000003680 0.000021577 12 6 0.000007169 0.000010742 0.000014804 13 6 0.000023650 0.000002703 -0.000028968 14 6 0.000008408 -0.000001020 0.000000545 15 6 0.000002479 -0.000003906 0.000000863 16 6 -0.000010785 -0.000018403 -0.000006953 17 6 -0.000002740 0.000009180 -0.000009959 18 6 0.000000709 -0.000022765 0.000008241 19 6 0.000010450 -0.000005293 -0.000001549 20 6 -0.000001546 0.000004959 0.000015938 21 6 0.000000617 -0.000011745 -0.000013818 22 6 -0.000003509 0.000006988 -0.000006878 23 6 -0.000002679 0.000006765 0.000000585 24 6 0.000001339 -0.000007232 0.000007532 25 6 -0.000002278 0.000009833 0.000011333 26 6 -0.000028795 -0.000005335 0.000003663 27 6 0.000006624 -0.000000530 -0.000001815 28 6 0.000014566 -0.000002563 0.000002949 29 6 -0.000008853 0.000000035 -0.000004263 30 6 0.000000746 0.000003387 -0.000004870 31 6 0.000002328 0.000014024 0.000019988 32 1 -0.000004019 0.000005574 -0.000000936 33 1 -0.000001800 0.000001202 -0.000003767 34 1 -0.000000383 -0.000004112 0.000016235 35 1 0.000000002 0.000006578 0.000003801 36 1 0.000000984 -0.000000840 0.000001795 37 1 0.000006376 0.000001522 0.000000616 38 1 0.000001626 -0.000001473 -0.000002415 39 1 -0.000000249 0.000000351 0.000001882 40 1 0.000003389 -0.000005178 -0.000007270 41 1 0.000003435 0.000003499 -0.000001778 42 1 0.000002813 0.000001792 -0.000001515 43 1 -0.000002378 -0.000000372 -0.000001040 44 1 0.000004248 -0.000000341 0.000000993 45 1 0.000000105 0.000005225 -0.000007311 46 1 0.000002116 0.000002014 -0.000002075 47 1 -0.000002317 -0.000002419 0.000002511 48 1 0.000001567 0.000000170 0.000006573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036802 RMS 0.000008897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018406 RMS 0.000004909 Search for a local minimum. Step number 242 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 DE= -3.55D-07 DEPred=-3.54D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 7.07D-03 DXMaxT set to 8.41D-02 ITU= 0 1 1 -1 1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00002 0.00067 0.00105 0.00188 0.00278 Eigenvalues --- 0.00303 0.00339 0.00579 0.00709 0.00823 Eigenvalues --- 0.01245 0.01264 0.01355 0.01552 0.01623 Eigenvalues --- 0.01679 0.01789 0.01874 0.01921 0.01986 Eigenvalues --- 0.02019 0.02071 0.02146 0.02171 0.02210 Eigenvalues --- 0.02237 0.02322 0.02345 0.02497 0.02570 Eigenvalues --- 0.02676 0.03085 0.03523 0.03724 0.03846 Eigenvalues --- 0.04016 0.04451 0.04569 0.04843 0.04918 Eigenvalues --- 0.05111 0.05404 0.05458 0.06182 0.06563 Eigenvalues --- 0.07032 0.07674 0.07842 0.08311 0.10099 Eigenvalues --- 0.10435 0.12012 0.12147 0.12392 0.12744 Eigenvalues --- 0.13869 0.14079 0.14436 0.14688 0.15059 Eigenvalues --- 0.15298 0.15390 0.15596 0.15845 0.16037 Eigenvalues --- 0.16186 0.16468 0.17089 0.17608 0.18220 Eigenvalues --- 0.18938 0.19466 0.19989 0.20407 0.20895 Eigenvalues --- 0.21605 0.22143 0.22419 0.22621 0.22675 Eigenvalues --- 0.23031 0.23375 0.23792 0.24381 0.25143 Eigenvalues --- 0.26393 0.26805 0.27079 0.27753 0.28322 Eigenvalues --- 0.29507 0.30755 0.31415 0.32088 0.32506 Eigenvalues --- 0.33051 0.33308 0.33872 0.34484 0.34751 Eigenvalues --- 0.34924 0.35024 0.35270 0.35430 0.35569 Eigenvalues --- 0.35591 0.35803 0.36127 0.36366 0.36564 Eigenvalues --- 0.36773 0.37106 0.38008 0.38224 0.39577 Eigenvalues --- 0.39702 0.40572 0.40987 0.41716 0.42327 Eigenvalues --- 0.43376 0.44686 0.45200 0.45962 0.46414 Eigenvalues --- 0.47294 0.47987 0.48203 0.49828 0.50222 Eigenvalues --- 0.50547 0.51139 0.51508 0.54969 0.56599 Eigenvalues --- 0.60365 0.62065 1.17745 Eigenvalue 1 is 1.56D-05 Eigenvector: D15 D16 D14 D73 D75 1 0.26602 0.25726 0.24900 -0.22641 -0.22330 D74 D76 D66 D18 D64 1 -0.21870 -0.21559 0.19199 0.18937 0.18667 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 RFO step: Lambda=-4.80535343D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.26584 -0.31690 0.05107 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00038240 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28310 0.00000 0.00001 0.00001 0.00002 3.28312 R2 3.25237 -0.00000 0.00002 -0.00014 -0.00012 3.25224 R3 2.56803 -0.00001 -0.00005 0.00001 -0.00004 2.56799 R4 2.53438 -0.00001 -0.00002 -0.00001 -0.00003 2.53435 R5 2.65097 -0.00001 -0.00003 0.00004 0.00002 2.65099 R6 1.84001 0.00002 0.00002 0.00007 0.00010 1.84011 R7 2.55410 0.00001 0.00003 0.00001 0.00004 2.55415 R8 2.54571 -0.00000 0.00000 -0.00004 -0.00003 2.54568 R9 2.72671 -0.00002 -0.00005 -0.00006 -0.00011 2.72660 R10 2.48937 0.00000 0.00001 0.00001 0.00002 2.48938 R11 2.56829 -0.00001 -0.00005 0.00003 -0.00002 2.56827 R12 2.48545 0.00001 0.00002 -0.00001 0.00001 2.48545 R13 2.45420 0.00001 0.00002 -0.00006 -0.00004 2.45416 R14 2.60919 0.00000 0.00001 0.00002 0.00003 2.60923 R15 2.18568 -0.00002 -0.00001 -0.00003 -0.00004 2.18565 R16 2.04182 -0.00000 -0.00001 0.00000 -0.00001 2.04181 R17 2.04204 0.00000 0.00002 -0.00004 -0.00002 2.04202 R18 2.93053 0.00001 0.00006 0.00006 0.00012 2.93065 R19 2.06058 -0.00000 -0.00001 -0.00006 -0.00007 2.06052 R20 2.05883 -0.00001 -0.00001 -0.00007 -0.00008 2.05875 R21 2.95057 0.00000 -0.00000 0.00000 -0.00000 2.95057 R22 2.87831 0.00000 -0.00001 -0.00008 -0.00010 2.87822 R23 2.89797 -0.00000 0.00001 0.00000 0.00001 2.89798 R24 2.84358 0.00000 0.00000 0.00004 0.00004 2.84362 R25 2.06384 0.00000 0.00001 0.00002 0.00004 2.06388 R26 2.06136 0.00000 -0.00000 0.00003 0.00003 2.06139 R27 2.06390 0.00000 0.00001 0.00002 0.00003 2.06393 R28 2.06260 -0.00001 -0.00002 0.00001 -0.00001 2.06259 R29 2.57710 0.00000 0.00001 -0.00005 -0.00004 2.57706 R30 2.03926 0.00000 0.00001 -0.00003 -0.00002 2.03924 R31 2.78288 -0.00000 -0.00002 0.00000 -0.00001 2.78286 R32 2.71122 -0.00001 0.00000 -0.00002 -0.00002 2.71120 R33 2.64199 -0.00002 -0.00004 -0.00000 -0.00005 2.64194 R34 2.64076 0.00000 0.00000 -0.00002 -0.00002 2.64075 R35 2.61442 -0.00001 -0.00001 -0.00004 -0.00005 2.61437 R36 2.04904 -0.00000 -0.00001 -0.00001 -0.00002 2.04902 R37 2.64088 -0.00001 -0.00001 0.00001 -0.00001 2.64087 R38 2.04822 -0.00000 -0.00000 -0.00002 -0.00002 2.04820 R39 2.63931 -0.00001 -0.00001 -0.00008 -0.00009 2.63922 R40 2.61617 -0.00000 -0.00000 -0.00002 -0.00003 2.61614 R41 2.04824 -0.00000 0.00000 -0.00001 -0.00001 2.04823 R42 2.04642 0.00001 0.00002 0.00001 0.00003 2.04646 R43 2.62955 0.00001 0.00002 0.00008 0.00010 2.62965 R44 2.63055 0.00000 -0.00001 0.00000 -0.00000 2.63055 R45 2.61578 -0.00000 -0.00000 -0.00003 -0.00003 2.61575 R46 2.04317 -0.00000 -0.00000 0.00004 0.00004 2.04321 R47 2.61482 0.00001 0.00002 0.00002 0.00005 2.61487 R48 2.62516 0.00000 -0.00001 -0.00002 -0.00003 2.62513 R49 2.04654 0.00000 0.00001 0.00000 0.00001 2.04654 R50 2.61108 0.00001 0.00003 0.00000 0.00003 2.61111 R51 2.04714 0.00000 0.00001 -0.00000 0.00000 2.04715 A1 1.55985 -0.00000 -0.00002 -0.00002 -0.00003 1.55981 A2 1.87130 0.00000 -0.00003 0.00006 0.00003 1.87133 A3 1.91142 -0.00001 -0.00003 0.00001 -0.00002 1.91140 A4 2.10244 0.00001 0.00004 -0.00004 0.00001 2.10245 A5 2.26616 0.00000 -0.00000 0.00004 0.00004 2.26620 A6 1.78734 0.00001 0.00001 -0.00001 0.00001 1.78735 A7 1.78767 0.00000 0.00000 -0.00000 0.00000 1.78767 A8 1.96261 -0.00000 0.00000 -0.00005 -0.00004 1.96256 A9 2.00995 -0.00000 0.00000 -0.00001 -0.00001 2.00994 A10 2.12363 0.00001 0.00000 0.00006 0.00006 2.12369 A11 2.14959 -0.00000 -0.00000 -0.00004 -0.00005 2.14954 A12 1.92833 0.00001 0.00001 0.00002 0.00003 1.92836 A13 2.14303 -0.00000 -0.00003 0.00008 0.00005 2.14308 A14 2.21182 -0.00000 0.00001 -0.00010 -0.00008 2.21174 A15 1.95293 -0.00001 -0.00003 -0.00003 -0.00005 1.95288 A16 1.91098 -0.00000 -0.00003 0.00001 -0.00002 1.91097 A17 1.85392 0.00000 0.00004 -0.00003 0.00002 1.85393 A18 1.92480 0.00000 0.00001 0.00002 0.00003 1.92483 A19 1.91804 0.00000 0.00001 0.00003 0.00004 1.91808 A20 1.90136 -0.00000 -0.00001 -0.00001 -0.00001 1.90134 A21 1.91805 -0.00000 0.00004 -0.00010 -0.00006 1.91799 A22 1.92550 -0.00001 -0.00007 0.00002 -0.00005 1.92545 A23 1.86593 0.00001 0.00007 0.00002 0.00009 1.86602 A24 1.91941 0.00001 -0.00001 -0.00002 -0.00003 1.91938 A25 1.90640 -0.00001 -0.00003 0.00003 -0.00000 1.90640 A26 1.92781 0.00000 -0.00000 0.00005 0.00005 1.92786 A27 1.93840 -0.00000 -0.00000 0.00003 0.00003 1.93843 A28 1.92819 0.00002 0.00010 -0.00005 0.00004 1.92824 A29 1.88525 -0.00001 -0.00005 0.00002 -0.00003 1.88522 A30 1.91058 -0.00001 -0.00006 -0.00009 -0.00014 1.91043 A31 1.90809 0.00001 0.00007 0.00004 0.00011 1.90820 A32 1.89252 -0.00000 -0.00006 0.00006 0.00000 1.89252 A33 1.91402 -0.00000 -0.00004 0.00008 0.00004 1.91405 A34 1.93144 -0.00000 0.00002 -0.00005 -0.00004 1.93140 A35 1.93001 -0.00000 -0.00002 0.00003 0.00000 1.93001 A36 1.90147 0.00000 0.00003 -0.00002 0.00000 1.90148 A37 1.89359 0.00000 -0.00001 -0.00004 -0.00005 1.89354 A38 1.89260 0.00000 0.00003 0.00001 0.00004 1.89264 A39 1.98376 0.00000 0.00001 0.00002 0.00003 1.98379 A40 2.13786 -0.00001 -0.00004 -0.00002 -0.00006 2.13780 A41 2.16143 0.00001 0.00003 -0.00001 0.00003 2.16146 A42 1.92860 0.00001 0.00003 0.00004 0.00007 1.92867 A43 2.11511 -0.00000 0.00004 -0.00010 -0.00006 2.11505 A44 2.23923 -0.00000 -0.00007 0.00006 -0.00000 2.23922 A45 1.98988 -0.00000 -0.00002 -0.00000 -0.00002 1.98986 A46 2.08304 -0.00000 -0.00001 -0.00007 -0.00008 2.08296 A47 2.21020 0.00001 0.00003 0.00007 0.00010 2.21030 A48 2.11538 0.00000 0.00001 0.00000 0.00001 2.11539 A49 2.09194 -0.00000 -0.00001 0.00003 0.00001 2.09195 A50 2.07587 0.00000 0.00001 -0.00003 -0.00002 2.07585 A51 2.10804 0.00000 0.00000 0.00000 0.00001 2.10805 A52 2.09622 0.00000 -0.00000 0.00006 0.00006 2.09628 A53 2.07874 -0.00000 -0.00000 -0.00007 -0.00007 2.07867 A54 2.09142 0.00000 -0.00001 0.00001 0.00000 2.09143 A55 2.10211 0.00000 0.00002 -0.00001 0.00002 2.10213 A56 2.08961 -0.00000 -0.00002 -0.00000 -0.00002 2.08959 A57 2.09399 0.00000 0.00002 0.00008 0.00010 2.09409 A58 2.09754 -0.00001 -0.00003 -0.00007 -0.00010 2.09744 A59 2.09164 0.00000 0.00001 -0.00001 0.00000 2.09165 A60 2.09292 -0.00000 -0.00002 0.00001 -0.00001 2.09291 A61 2.08974 0.00000 -0.00000 -0.00001 -0.00001 2.08973 A62 2.10053 0.00000 0.00002 0.00000 0.00002 2.10055 A63 2.10641 -0.00000 -0.00000 0.00002 0.00002 2.10643 A64 2.08096 0.00000 0.00002 0.00005 0.00007 2.08104 A65 2.09580 -0.00000 -0.00002 -0.00008 -0.00010 2.09571 A66 2.10511 -0.00000 -0.00002 -0.00000 -0.00003 2.10508 A67 2.13231 0.00001 0.00003 0.00001 0.00004 2.13235 A68 2.04531 -0.00000 -0.00000 -0.00002 -0.00002 2.04529 A69 2.09117 0.00000 0.00001 -0.00002 -0.00001 2.09116 A70 2.08998 0.00000 0.00001 0.00005 0.00006 2.09005 A71 2.10197 -0.00000 -0.00001 -0.00004 -0.00005 2.10192 A72 2.07173 0.00000 0.00001 -0.00001 0.00000 2.07173 A73 2.07411 -0.00000 -0.00001 0.00000 -0.00001 2.07411 A74 2.13734 0.00000 -0.00000 0.00001 0.00001 2.13735 A75 2.06441 -0.00000 -0.00000 0.00002 0.00001 2.06443 A76 2.09258 -0.00000 -0.00002 -0.00001 -0.00003 2.09255 A77 2.12619 0.00000 0.00002 -0.00000 0.00002 2.12621 A78 2.07804 0.00000 0.00001 -0.00002 -0.00001 2.07803 A79 2.12718 0.00000 0.00001 0.00002 0.00003 2.12721 A80 2.07796 -0.00000 -0.00002 0.00000 -0.00002 2.07794 A81 2.07978 0.00000 0.00002 -0.00002 -0.00000 2.07978 A82 2.05328 -0.00001 -0.00001 -0.00000 -0.00002 2.05327 A83 2.15009 0.00000 -0.00000 0.00002 0.00002 2.15011 A84 3.13955 -0.00000 -0.00003 -0.00003 -0.00006 3.13949 A85 3.14448 0.00000 0.00003 0.00006 0.00010 3.14458 D1 -0.00084 -0.00000 -0.00002 -0.00008 -0.00010 -0.00094 D2 3.12332 0.00000 0.00003 -0.00018 -0.00015 3.12317 D3 0.00787 -0.00000 -0.00003 0.00008 0.00005 0.00792 D4 -3.11159 -0.00000 0.00006 -0.00012 -0.00007 -3.11166 D5 1.15866 -0.00000 -0.00019 0.00025 0.00007 1.15873 D6 -0.96066 -0.00000 -0.00016 0.00033 0.00017 -0.96049 D7 -3.05751 -0.00000 -0.00017 0.00025 0.00008 -3.05743 D8 0.00901 -0.00000 -0.00003 -0.00008 -0.00012 0.00889 D9 3.07336 -0.00000 0.00002 0.00009 0.00011 3.07347 D10 -0.01121 0.00001 0.00008 0.00016 0.00024 -0.01097 D11 3.13158 -0.00000 0.00001 -0.00014 -0.00014 3.13145 D12 -3.06607 0.00000 0.00001 -0.00003 -0.00001 -3.06608 D13 0.07672 -0.00000 -0.00006 -0.00033 -0.00039 0.07633 D14 -1.59097 0.00000 0.00023 -0.00055 -0.00031 -1.59129 D15 2.55268 0.00000 0.00026 -0.00056 -0.00030 2.55238 D16 0.50214 0.00000 0.00025 -0.00054 -0.00028 0.50185 D17 1.45576 0.00000 0.00031 -0.00034 -0.00004 1.45572 D18 -0.68378 0.00000 0.00033 -0.00035 -0.00002 -0.68380 D19 -2.73432 0.00000 0.00032 -0.00033 -0.00001 -2.73432 D20 -0.00426 -0.00000 -0.00002 -0.00002 -0.00004 -0.00430 D21 3.13081 -0.00000 -0.00005 -0.00003 -0.00008 3.13073 D22 -0.00216 0.00001 0.00007 0.00011 0.00018 -0.00198 D23 -3.13713 0.00001 0.00009 0.00012 0.00022 -3.13691 D24 0.00791 -0.00001 -0.00009 -0.00016 -0.00024 0.00767 D25 -3.13494 -0.00000 -0.00001 0.00016 0.00015 -3.13479 D26 -0.00645 0.00000 0.00006 0.00006 0.00013 -0.00632 D27 -3.13034 0.00000 0.00002 0.00016 0.00018 -3.13016 D28 0.01288 -0.00000 -0.00009 0.00000 -0.00009 0.01279 D29 -3.13993 0.00000 0.00003 0.00002 0.00004 -3.13988 D30 0.88805 0.00001 0.00012 -0.00022 -0.00010 0.88795 D31 3.01102 -0.00000 0.00006 -0.00027 -0.00022 3.01080 D32 -1.15383 -0.00000 0.00003 -0.00020 -0.00017 -1.15400 D33 3.01969 0.00001 0.00008 -0.00022 -0.00014 3.01955 D34 -1.14053 -0.00000 0.00001 -0.00027 -0.00025 -1.14078 D35 0.97781 -0.00000 -0.00001 -0.00020 -0.00021 0.97760 D36 -1.16709 0.00001 0.00008 -0.00020 -0.00012 -1.16720 D37 0.95588 -0.00000 0.00002 -0.00025 -0.00023 0.95565 D38 3.07422 -0.00000 -0.00001 -0.00018 -0.00019 3.07404 D39 -1.01741 0.00000 -0.00005 -0.00009 -0.00014 -1.01754 D40 1.10615 -0.00001 -0.00006 -0.00021 -0.00027 1.10588 D41 -3.10970 -0.00000 -0.00010 -0.00016 -0.00026 -3.10996 D42 -3.13593 0.00000 -0.00005 0.00004 -0.00001 -3.13594 D43 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D61 -1.11516 -0.00000 -0.00016 0.00015 -0.00001 -1.11517 D62 0.98234 0.00000 -0.00013 0.00015 0.00002 0.98236 D63 2.39181 -0.00000 0.00021 -0.00029 -0.00008 2.39172 D64 -0.76900 0.00000 0.00025 -0.00039 -0.00014 -0.76914 D65 -1.75146 -0.00000 0.00023 -0.00035 -0.00012 -1.75158 D66 1.37091 0.00000 0.00028 -0.00045 -0.00017 1.37074 D67 0.32891 -0.00000 0.00024 -0.00032 -0.00007 0.32884 D68 -2.83190 0.00000 0.00029 -0.00042 -0.00013 -2.83203 D69 -0.01323 0.00000 0.00007 -0.00007 0.00001 -0.01322 D70 3.14054 -0.00000 -0.00005 -0.00008 -0.00013 3.14041 D71 3.10425 0.00000 -0.00002 0.00016 0.00013 3.10438 D72 -0.02517 -0.00000 -0.00015 0.00014 -0.00001 -0.02517 D73 2.85417 -0.00000 -0.00032 0.00053 0.00021 2.85438 D74 -0.28837 -0.00000 -0.00034 0.00051 0.00017 -0.28820 D75 -0.30019 0.00000 -0.00018 0.00055 0.00036 -0.29983 D76 2.84046 0.00000 -0.00021 0.00053 0.00032 2.84078 D77 3.12809 0.00000 0.00002 0.00003 0.00004 3.12814 D78 -0.03420 -0.00000 -0.00007 -0.00010 -0.00018 -0.03437 D79 -0.01256 0.00000 0.00004 0.00004 0.00009 -0.01247 D80 3.10833 -0.00000 -0.00004 -0.00009 -0.00013 3.10820 D81 -3.13134 0.00000 0.00003 0.00002 0.00005 -3.13129 D82 0.00522 -0.00000 -0.00008 -0.00004 -0.00012 0.00510 D83 0.00933 0.00000 0.00000 0.00001 0.00001 0.00933 D84 -3.13730 -0.00000 -0.00011 -0.00005 -0.00016 -3.13746 D85 0.00673 -0.00000 -0.00006 -0.00004 -0.00010 0.00663 D86 3.13847 -0.00000 0.00000 -0.00003 -0.00002 3.13845 D87 -3.11437 0.00000 0.00003 0.00009 0.00012 -3.11425 D88 0.01737 0.00000 0.00009 0.00010 0.00019 0.01757 D89 3.14099 0.00000 0.00006 0.00017 0.00024 3.14123 D90 0.00248 0.00000 0.00002 -0.00001 0.00001 0.00249 D91 0.00918 0.00000 0.00000 0.00016 0.00016 0.00934 D92 -3.12934 -0.00000 -0.00004 -0.00003 -0.00006 -3.12941 D93 3.13901 -0.00000 -0.00002 -0.00012 -0.00014 3.13887 D94 -0.00098 -0.00000 -0.00002 -0.00014 -0.00017 -0.00115 D95 -0.00566 0.00000 0.00002 0.00006 0.00008 -0.00558 D96 3.13753 0.00000 0.00002 0.00004 0.00006 3.13758 D97 -0.00031 -0.00000 -0.00004 -0.00006 -0.00009 -0.00041 D98 -3.13683 0.00000 0.00007 0.00000 0.00008 -3.13675 D99 3.13967 -0.00000 -0.00003 -0.00004 -0.00007 3.13960 D100 0.00315 0.00000 0.00008 0.00002 0.00010 0.00326 D101 -3.11106 -0.00000 -0.00003 0.00007 0.00004 -3.11102 D102 0.01922 -0.00000 -0.00001 -0.00002 -0.00003 0.01919 D103 -0.00119 -0.00000 -0.00012 -0.00018 -0.00030 -0.00149 D104 3.12909 -0.00000 -0.00011 -0.00027 -0.00038 3.12872 D105 -0.02405 -0.00000 -0.00007 -0.00025 -0.00031 -0.02436 D106 3.10850 0.00000 0.00002 -0.00007 -0.00005 3.10845 D107 -3.13339 -0.00000 0.00003 0.00001 0.00003 -3.13336 D108 -0.00084 0.00000 0.00011 0.00018 0.00030 -0.00055 D109 -3.14090 0.00000 0.00009 0.00003 0.00012 -3.14079 D110 0.00240 0.00000 0.00005 0.00012 0.00017 0.00257 D111 0.01208 0.00000 0.00007 0.00012 0.00019 0.01227 D112 -3.12780 0.00000 0.00003 0.00021 0.00024 -3.12756 D113 -3.14139 -0.00000 0.00000 0.00004 0.00005 -3.14134 D114 -0.00170 -0.00000 -0.00003 -0.00001 -0.00005 -0.00174 D115 -0.00151 0.00000 0.00004 -0.00005 -0.00000 -0.00152 D116 3.13818 0.00000 0.00001 -0.00010 -0.00010 3.13808 D117 -0.00052 -0.00000 -0.00005 0.00004 -0.00001 -0.00053 D118 3.14120 0.00000 -0.00000 0.00005 0.00005 3.14125 D119 -3.14017 -0.00000 -0.00001 0.00010 0.00008 -3.14009 D120 0.00154 0.00000 0.00004 0.00011 0.00015 0.00169 D121 3.13439 0.00000 0.00006 0.00006 0.00012 3.13451 D122 0.00171 -0.00000 -0.00003 -0.00011 -0.00014 0.00157 D123 -0.00732 0.00000 0.00001 0.00005 0.00006 -0.00727 D124 -3.14000 -0.00000 -0.00008 -0.00013 -0.00020 -3.14020 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001481 0.000006 NO RMS Displacement 0.000382 0.000004 NO Predicted change in Energy=-2.405050D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003569 7.877003 6.631207 2 9 0 -2.037315 10.798235 2.859045 3 9 0 2.342994 9.517107 -0.056956 4 8 0 1.068515 8.394690 4.422914 5 7 0 1.131836 11.116659 5.112606 6 7 0 2.110209 10.811112 5.993651 7 7 0 2.806059 12.410222 4.557183 8 7 0 -0.505528 7.375502 6.475026 9 7 0 3.789971 4.381857 12.017233 10 6 0 3.086910 11.612841 5.621317 11 6 0 1.571623 12.064797 4.262701 12 6 0 -0.113170 10.387456 5.120123 13 6 0 -0.074007 9.166614 4.164559 14 6 0 -1.363218 8.304929 4.347083 15 6 0 -1.346723 7.084786 3.418247 16 6 0 -1.492420 7.846606 5.774529 17 6 0 -2.215579 7.206803 8.006632 18 6 0 -0.890158 7.013219 7.750667 19 6 0 3.003337 4.831304 11.298265 20 6 0 0.112436 6.461203 8.677336 21 6 0 -0.129488 6.398746 10.052884 22 6 0 0.812150 5.863877 10.913821 23 6 0 2.024311 5.386232 10.408352 24 6 0 2.280395 5.453894 9.037082 25 6 0 1.330565 5.987453 8.182852 26 6 0 0.038843 9.657973 2.727330 27 6 0 1.155455 9.346460 1.957556 28 6 0 1.257728 9.831926 0.665326 29 6 0 0.283655 10.630733 0.092793 30 6 0 -0.835477 10.949937 0.851356 31 6 0 -0.934575 10.461225 2.139978 32 1 0 4.035695 11.629268 6.138010 33 1 0 0.963051 12.461408 3.462689 34 1 0 0.964375 8.014727 5.313398 35 1 0 -2.224959 8.931142 4.106100 36 1 0 -2.763490 6.975969 8.907189 37 1 0 -1.055201 6.789266 10.460619 38 1 0 0.620060 5.820830 11.979655 39 1 0 3.222655 5.086332 8.647427 40 1 0 1.524578 6.037066 7.118591 41 1 0 1.942629 8.735240 2.376846 42 1 0 0.407868 10.990500 -0.921106 43 1 0 -1.632850 11.570961 0.461394 44 1 0 -0.928583 11.056966 4.844833 45 1 0 -0.262697 10.051095 6.145496 46 1 0 -0.449126 6.493598 3.604647 47 1 0 -2.225357 6.458824 3.588671 48 1 0 -1.343771 7.398415 2.372806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867900 0.000000 3 F 8.718212 5.415853 0.000000 4 O 4.661162 4.227162 4.790966 0.000000 5 N 5.468372 3.901723 5.545255 2.808701 0.000000 6 N 5.930109 5.198834 6.191808 3.064545 1.351597 7 N 7.655287 5.379632 5.465787 4.377395 2.187424 8 N 2.552667 5.209298 7.440923 2.779841 4.305044 9 N 9.347594 12.609503 13.200401 9.010152 10.004855 10 C 7.215975 5.878044 6.098221 3.983288 2.080216 11 C 6.639264 4.074170 5.073970 3.707893 1.347114 12 C 4.115842 2.997256 5.795895 2.419420 1.442856 13 C 4.041013 2.867251 4.877082 1.402844 2.481033 14 C 2.844485 2.980811 5.882257 2.434571 3.836293 15 C 3.700792 3.818288 5.622032 2.925505 5.026938 16 C 1.737353 4.184385 7.176852 2.947142 4.244774 17 C 1.721014 6.279157 9.546704 5.003937 5.904875 18 C 2.542798 6.290491 8.813723 4.101073 5.280724 19 C 8.193938 11.499255 12.301783 7.981961 9.015020 20 C 3.987558 7.568606 9.518498 4.769966 5.951450 21 C 4.706746 8.645613 10.864907 6.092254 6.946653 22 C 6.078911 9.866445 11.663941 6.971557 7.832497 23 C 6.763900 10.137979 11.255592 6.766818 7.853613 24 C 6.291261 9.239737 9.960681 5.604238 6.984813 25 C 4.976215 7.926485 9.020971 4.472203 5.981193 26 C 5.260074 2.372336 3.616795 2.351832 3.001989 27 C 6.426492 3.621341 2.344703 2.644128 3.617804 28 C 7.587629 4.074735 1.341121 4.027520 4.630841 29 C 7.819190 3.614846 2.345946 4.936177 5.114104 30 C 6.895668 2.344834 3.602875 4.786492 4.696421 31 C 5.579433 1.358921 4.057135 3.673518 3.679153 32 H 7.992120 6.951523 6.760478 4.712559 3.121958 33 H 6.840347 3.483206 4.791770 4.179875 2.135197 34 H 4.183320 4.773039 5.744427 0.973745 3.112932 35 H 2.844927 2.253085 6.208107 3.351883 4.130085 36 H 2.459592 7.191460 10.624946 6.066775 6.835038 37 H 4.432122 8.649873 11.384561 6.598594 7.218774 38 H 6.779707 10.724818 12.708697 7.995636 8.687006 39 H 7.114692 9.684961 9.806725 5.782046 7.295980 40 H 4.911927 7.314338 8.016793 3.610133 5.475444 41 H 6.580353 4.508705 2.587470 2.250876 3.716575 42 H 8.852638 4.506154 2.581154 5.977729 6.078300 43 H 7.320573 2.551358 4.504924 5.751497 5.429885 44 H 4.196291 2.289014 6.091135 3.354717 2.078603 45 H 3.531993 3.808969 6.748717 2.735524 2.036420 46 H 4.195122 4.648458 5.508619 2.566504 5.113323 47 H 3.445849 4.404339 6.596479 3.910644 5.940417 48 H 4.595428 3.503742 4.897432 3.318829 5.240274 6 7 8 9 10 6 N 0.000000 7 N 2.259380 0.000000 8 N 4.344792 6.324012 0.000000 9 N 8.968861 11.003412 7.624256 0.000000 10 C 1.317326 1.359071 5.620451 9.679317 0.000000 11 C 2.204085 1.315246 5.585555 11.139184 2.084753 12 C 2.426097 3.595884 3.325894 9.943433 3.463131 13 C 3.289491 4.355447 2.955089 9.974404 4.254123 14 C 4.588773 5.854951 2.475401 10.038778 5.689428 15 C 5.698122 6.848580 3.183712 10.374682 6.709240 16 C 4.670679 6.386348 1.298688 8.881412 5.931126 17 C 5.979597 8.011936 2.301859 7.754475 7.295155 18 C 5.149106 7.279285 1.380743 6.857934 6.442648 19 C 8.043302 10.145004 6.484498 1.156595 8.844431 20 C 5.487711 7.721535 2.463330 5.385430 6.687759 21 C 6.400202 8.657829 3.727805 4.825833 7.561136 22 C 7.097053 9.340083 4.870748 3.504472 8.138533 23 C 6.994733 9.175170 5.082158 2.591298 7.925622 24 C 6.163702 8.290737 4.244770 3.508473 7.088762 25 C 5.354263 7.521604 2.866110 4.830020 6.425823 26 C 4.035980 4.310536 4.421678 11.323015 4.635448 27 C 4.398502 4.343868 5.201064 11.523240 4.721244 28 C 5.484212 4.918485 6.549481 12.844505 5.574891 29 C 6.179722 5.427696 7.207789 13.911685 6.275934 30 C 5.927861 5.396885 6.671665 13.755409 6.211046 31 C 4.923812 4.861462 5.338390 12.523587 5.442268 32 H 2.097073 2.149629 6.231437 9.335450 1.080479 33 H 3.231906 2.144112 6.090758 12.101688 3.144919 34 H 3.097652 4.825354 1.979546 8.131614 4.188842 35 H 5.088301 6.133401 3.314855 10.929840 6.140304 36 H 6.852005 8.914793 3.342670 7.703872 8.156268 37 H 6.793296 9.019702 4.065805 5.629774 7.990169 38 H 7.934463 10.163256 5.829656 3.481435 8.947692 39 H 6.407274 8.398988 4.884564 3.489087 7.195212 40 H 4.939633 6.987140 2.515336 5.645212 5.980968 41 H 4.173561 4.359458 4.963611 10.737862 4.485149 42 H 7.123483 6.146429 8.282830 14.916884 7.097033 43 H 6.722628 6.097849 7.418659 14.650175 6.993046 44 H 3.257987 3.982662 4.048416 10.874978 4.127481 45 H 2.496270 4.183955 2.706724 9.112721 3.732784 46 H 5.558638 6.819823 3.003333 9.654066 6.540425 47 H 6.597232 7.853172 3.482694 10.561185 7.675658 48 H 6.056979 6.863730 4.187049 11.334457 6.924243 11 12 13 14 15 11 C 0.000000 12 C 2.527286 0.000000 13 C 3.334245 1.550835 0.000000 14 C 4.770432 2.548947 1.561372 0.000000 15 C 5.833554 3.914800 2.551627 1.533544 0.000000 16 C 5.428362 2.964202 2.519191 1.504778 2.480658 17 C 7.208330 4.782114 4.815467 3.914677 4.671517 18 C 6.613978 4.348442 4.261852 3.671061 4.356999 19 C 10.191781 8.874282 8.896894 8.913574 9.278787 20 C 7.281381 5.302842 5.264900 4.932340 5.493271 21 C 8.277930 6.343674 6.506654 6.140992 6.780171 22 C 9.124999 7.408503 7.566101 7.335735 7.895250 23 C 9.087199 7.585936 7.594681 7.532140 7.944213 24 C 8.185421 6.738824 6.562696 6.587899 6.883829 25 C 7.236008 5.552000 5.312869 5.228794 5.574358 26 C 3.240305 2.506134 1.523087 2.533792 3.003074 27 C 3.588348 3.562991 2.532742 3.624685 3.675552 28 C 4.245627 4.693953 3.802734 4.770368 4.680654 29 C 4.593858 5.048831 4.341756 5.120599 5.127428 30 C 4.321379 4.365831 3.838931 4.415279 4.667944 31 C 3.654918 3.092153 2.552552 3.115230 3.633755 32 H 3.126999 4.448738 5.181585 6.588393 7.551149 33 H 1.080592 2.864719 3.524738 4.844585 5.851931 34 H 4.227976 2.613102 1.930003 2.536863 3.130105 35 H 4.925276 2.758395 2.164592 1.092159 2.157191 36 H 8.140064 5.744938 5.875780 4.951915 5.669881 37 H 8.552521 6.508094 6.801096 6.306142 7.054596 38 H 9.972160 8.273142 8.529462 8.268028 8.874882 39 H 8.405397 7.188290 6.900202 7.062758 7.226158 40 H 6.670222 5.059840 4.590845 4.600416 4.799441 41 H 3.844483 3.805482 2.729253 3.872419 3.824703 42 H 5.420359 6.093570 5.424274 6.172751 6.096161 43 H 4.996244 5.041217 4.682340 5.083133 5.380577 44 H 2.757831 1.090379 2.183232 2.830260 4.241250 45 H 3.311290 1.089443 2.177619 2.737615 4.172768 46 H 5.962778 4.191856 2.756670 2.160485 1.090838 47 H 6.804286 4.716018 3.506007 2.174069 1.092186 48 H 5.817761 4.242227 2.819434 2.172537 1.091476 16 17 18 19 20 16 C 0.000000 17 C 2.431993 0.000000 18 C 2.227638 1.363721 0.000000 19 C 7.734050 6.611727 5.701360 0.000000 20 C 3.594606 2.534841 1.472628 4.228847 0.000000 21 C 4.717859 3.031811 2.501279 3.717854 1.398055 22 C 5.971145 4.407079 3.771522 2.452612 2.418317 23 C 6.316102 5.201866 4.266674 1.434706 2.794144 24 C 5.532038 4.934400 3.760154 2.454224 2.417464 25 C 4.150386 3.754065 2.484067 3.720302 1.397423 26 C 3.861507 6.241929 5.752537 10.273553 6.754801 27 C 4.881607 7.247987 6.571809 10.538033 7.387018 28 C 6.132599 8.535216 7.922158 11.879090 8.767313 29 C 6.571753 8.977656 8.550279 12.907077 9.545087 30 C 5.856610 8.192296 7.943629 12.700869 9.071563 31 C 4.511916 6.830070 6.585632 11.448903 7.735210 32 H 6.708256 7.882156 6.940648 8.596878 6.967714 33 H 5.715798 7.639501 7.176622 11.125534 7.994908 34 H 2.505343 4.244804 3.222203 7.078855 3.802015 35 H 2.120493 4.264690 4.329317 9.791373 5.697387 36 H 3.491015 1.079117 2.201886 6.600994 2.930660 37 H 4.823750 2.746428 2.724194 4.583339 2.156641 38 H 6.860752 5.074119 4.646169 2.668981 3.401921 39 H 6.172890 5.872087 4.629503 2.672094 3.400680 40 H 3.766060 4.018169 2.680176 4.594591 2.145629 41 H 4.912584 7.163889 6.314110 9.795792 6.943848 42 H 7.637192 10.045066 9.628255 13.927857 10.617529 43 H 6.489988 8.735906 8.628911 13.577738 9.831448 44 H 3.389492 5.145588 4.979682 9.791100 6.073947 45 H 2.551394 3.920150 3.492703 8.028961 4.408885 46 H 2.761789 4.796508 4.201666 8.595026 5.103781 47 H 2.690932 4.480842 4.405942 9.456527 5.599982 48 H 3.434341 5.704100 5.410687 10.254327 6.538043 21 22 23 24 25 21 C 0.000000 22 C 1.383466 0.000000 23 C 2.406324 1.397490 0.000000 24 C 2.780671 2.417846 1.396616 0.000000 25 C 2.407890 2.782484 2.407405 1.384403 0.000000 26 C 8.019640 9.056036 9.010436 7.906441 6.701044 27 C 8.710592 9.615660 9.373060 8.157036 7.075867 28 C 10.091449 10.998891 10.736778 9.502595 8.443843 29 C 10.829765 11.836252 11.702368 10.525537 9.386433 30 C 10.289795 11.394555 11.422319 10.340274 9.114210 31 C 8.931180 10.058179 10.142809 9.109305 7.852504 32 H 7.748119 8.151034 7.826685 7.044214 6.582492 33 H 9.021097 9.953369 9.971290 9.050664 8.020418 34 H 5.125491 6.001172 5.830181 4.706974 3.532379 35 H 6.794723 8.060844 8.386957 7.530209 6.158487 36 H 2.929807 4.248355 5.263439 5.270138 4.273536 37 H 1.084296 2.132777 3.384469 3.864696 3.394555 38 H 2.146685 1.083860 2.151695 3.398542 3.866302 39 H 3.864531 3.398772 2.151005 1.083876 2.146591 40 H 3.387746 3.865400 3.390552 2.142885 1.082938 41 H 8.287004 9.077590 8.702161 7.432366 6.452493 42 H 11.908040 12.903922 12.742736 11.546683 10.428994 43 H 11.000390 12.157387 12.270602 11.237189 9.978893 44 H 7.032876 8.175018 8.475231 7.698500 6.476579 45 H 5.350241 6.436226 6.720364 5.996903 4.816897 46 H 6.456851 7.443882 7.323561 6.167870 4.937959 47 H 6.795758 7.952247 8.106675 7.141209 5.828659 48 H 7.839478 8.941574 8.942195 7.831240 6.549773 26 27 28 29 30 26 C 0.000000 27 C 1.391551 0.000000 28 C 2.401625 1.384195 0.000000 29 C 2.819039 2.426259 1.383728 0.000000 30 C 2.439854 2.785431 2.380349 1.389160 0.000000 31 C 1.392027 2.375754 2.716028 2.388260 1.381741 32 H 5.611913 5.566255 6.395140 7.184673 7.220701 33 H 3.042065 3.464874 3.850487 3.894759 3.512593 34 H 3.200721 3.615480 4.999284 5.878910 5.636022 35 H 2.748470 4.026900 4.977896 5.028756 4.074255 36 H 7.296360 8.323145 9.604946 10.016784 9.187280 37 H 8.320467 9.150318 10.514523 11.137379 10.473653 38 H 10.033294 10.637630 12.021213 12.827541 12.339585 39 H 8.129213 8.196119 9.491867 10.609423 10.565463 40 H 5.882308 6.142037 7.491115 8.485488 8.305685 41 H 2.144453 1.081220 2.145020 3.400292 3.866508 42 H 3.901653 3.398302 2.140403 1.082984 2.165450 43 H 3.404195 3.868016 3.379537 2.166308 1.083303 44 H 2.716047 3.950369 4.873291 4.922711 3.995996 45 H 3.453886 4.477332 5.691396 6.104891 5.400363 46 H 3.319800 3.664206 4.764178 5.475945 5.252508 47 H 4.012863 4.735912 5.661771 5.993424 5.440107 48 H 2.672622 3.195847 3.950349 4.277248 3.896984 31 32 33 34 35 31 C 0.000000 32 H 6.484765 0.000000 33 H 3.057987 4.158238 0.000000 34 H 4.434181 4.814344 4.816441 0.000000 35 H 2.805687 7.113672 4.800017 3.531180 0.000000 36 H 7.828607 8.691977 8.580194 5.281224 5.211830 37 H 9.095653 8.247896 9.231336 5.663420 6.807046 38 H 10.989513 8.917922 10.805259 7.026430 8.930903 39 H 9.408449 7.054659 9.294034 4.979063 8.067385 40 H 7.099803 6.208057 7.413036 2.735634 5.613359 41 H 3.363546 5.186780 4.002869 3.177964 4.516358 42 H 3.384158 7.962429 4.657195 6.930654 6.037014 43 H 2.129964 8.022455 4.066863 6.552428 4.539066 44 H 2.769691 5.161772 2.731494 3.613593 2.597199 45 H 4.082132 4.578958 3.809136 2.518906 3.043666 46 H 4.257109 7.273696 6.134261 2.689172 3.057230 47 H 4.447926 8.510781 6.798003 3.945872 2.525885 48 H 3.098782 7.811244 5.669495 3.788727 2.475895 36 37 38 39 40 36 H 0.000000 37 H 2.316517 0.000000 38 H 4.714106 2.460048 0.000000 39 H 6.282685 4.948505 4.291472 0.000000 40 H 4.740058 4.288382 4.949228 2.474813 0.000000 41 H 8.239416 8.838619 10.122100 7.367033 5.471659 42 H 11.080134 12.220254 13.899646 11.590472 9.508958 43 H 9.681103 11.098774 13.069428 11.516834 9.214750 44 H 6.043522 7.054526 8.984491 8.206153 6.032194 45 H 4.830871 5.466981 7.260290 6.561722 4.500411 46 H 5.805679 6.889056 8.469742 6.394685 4.056073 47 H 5.370629 6.978691 8.883245 7.560130 5.167226 48 H 6.700166 8.115852 9.931614 8.097459 5.709919 41 42 43 44 45 41 H 0.000000 42 H 4.279975 0.000000 43 H 4.949174 2.532345 0.000000 44 H 4.441310 5.919171 4.469309 0.000000 45 H 4.560446 7.160238 6.041219 1.773951 0.000000 46 H 3.500421 6.437314 6.087763 4.753132 4.375666 47 H 4.901296 6.914337 6.022032 4.939886 4.826366 48 H 3.547892 5.178916 4.598608 4.434895 4.736943 46 47 48 46 H 0.000000 47 H 1.776643 0.000000 48 H 1.771021 1.771540 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2337946 0.0735390 0.0655855 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1403016678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0991954960 Hartrees. 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-44707.chk" B after Tr= -0.000488 0.000081 -0.000106 Rot= 1.000000 -0.000003 -0.000007 0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827035 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004454 0.000004394 -0.000029505 2 9 0.000000694 0.000000761 -0.000000086 3 9 0.000003475 -0.000001069 -0.000004815 4 8 -0.000013593 -0.000008948 0.000015317 5 7 0.000006674 0.000016178 0.000019635 6 7 0.000012731 0.000006085 -0.000008005 7 7 0.000002992 0.000008568 0.000019998 8 7 -0.000001311 -0.000002131 0.000017710 9 7 0.000022112 -0.000010867 0.000018181 10 6 -0.000005116 -0.000004476 -0.000006808 11 6 0.000015100 -0.000013421 -0.000018097 12 6 0.000000834 -0.000019036 -0.000025992 13 6 0.000012866 -0.000004351 0.000032389 14 6 0.000007686 -0.000001616 0.000009707 15 6 -0.000001087 -0.000003084 -0.000004690 16 6 -0.000024530 0.000014203 -0.000034195 17 6 -0.000008747 0.000000439 0.000029774 18 6 0.000035589 -0.000008835 -0.000005194 19 6 -0.000027125 0.000014682 -0.000007860 20 6 -0.000009474 -0.000000937 0.000001094 21 6 -0.000001959 0.000011408 0.000004402 22 6 0.000014780 -0.000008123 0.000008640 23 6 -0.000004024 -0.000009596 0.000017868 24 6 0.000008572 0.000001681 -0.000014213 25 6 0.000000225 -0.000001124 -0.000024646 26 6 0.000028866 0.000014581 -0.000026154 27 6 -0.000014908 -0.000003850 0.000021583 28 6 -0.000004472 0.000013940 -0.000000847 29 6 0.000010549 -0.000003484 -0.000005166 30 6 -0.000001198 -0.000000767 0.000006097 31 6 -0.000003368 -0.000016388 0.000003360 32 1 -0.000001800 -0.000003676 0.000001524 33 1 -0.000013617 0.000004278 -0.000003522 34 1 0.000001092 0.000013065 -0.000027629 35 1 0.000006982 -0.000008828 0.000000230 36 1 0.000000042 -0.000006160 0.000011590 37 1 -0.000005937 -0.000001624 -0.000004617 38 1 -0.000001124 0.000000127 0.000005007 39 1 0.000001959 -0.000000505 -0.000002666 40 1 -0.000006363 0.000003728 0.000004274 41 1 -0.000016261 0.000002377 -0.000003926 42 1 -0.000000827 -0.000001660 -0.000001069 43 1 0.000001411 0.000001772 -0.000000548 44 1 -0.000018033 0.000009580 -0.000007296 45 1 -0.000003527 -0.000009723 0.000018017 46 1 -0.000005891 0.000010274 0.000002935 47 1 0.000006611 0.000001848 -0.000004183 48 1 -0.000003095 0.000000310 0.000002397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035589 RMS 0.000012037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034891 RMS 0.000007230 Search for a local minimum. Step number 243 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 DE= 1.90D-08 DEPred=-2.41D-08 R=-7.92D-01 Trust test=-7.92D-01 RLast= 1.84D-03 DXMaxT set to 5.00D-02 ITU= -1 0 1 1 -1 1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00008 0.00065 0.00101 0.00180 0.00199 Eigenvalues --- 0.00306 0.00377 0.00687 0.00744 0.00842 Eigenvalues --- 0.01143 0.01221 0.01417 0.01520 0.01579 Eigenvalues --- 0.01638 0.01848 0.01880 0.01945 0.01987 Eigenvalues --- 0.02050 0.02125 0.02163 0.02189 0.02218 Eigenvalues --- 0.02270 0.02324 0.02345 0.02527 0.02565 Eigenvalues --- 0.02678 0.03096 0.03367 0.03535 0.03784 Eigenvalues --- 0.03941 0.04431 0.04594 0.04693 0.04936 Eigenvalues --- 0.05254 0.05440 0.05447 0.06228 0.06571 Eigenvalues --- 0.07064 0.07661 0.07805 0.08342 0.10053 Eigenvalues --- 0.10870 0.11816 0.12335 0.12535 0.13578 Eigenvalues --- 0.13916 0.14080 0.14360 0.14760 0.15277 Eigenvalues --- 0.15301 0.15481 0.15615 0.15843 0.15891 Eigenvalues --- 0.16254 0.16692 0.17098 0.17751 0.18329 Eigenvalues --- 0.19047 0.19449 0.19973 0.20794 0.21462 Eigenvalues --- 0.21622 0.22178 0.22234 0.22610 0.22672 Eigenvalues --- 0.23073 0.23722 0.23935 0.24399 0.25308 Eigenvalues --- 0.26176 0.26845 0.27466 0.27877 0.28349 Eigenvalues --- 0.30009 0.30772 0.31333 0.32009 0.32315 Eigenvalues --- 0.32874 0.33720 0.33988 0.34305 0.34680 Eigenvalues --- 0.34986 0.35112 0.35256 0.35442 0.35575 Eigenvalues --- 0.35642 0.35821 0.36112 0.36251 0.36535 Eigenvalues --- 0.36731 0.37008 0.37908 0.38331 0.39630 Eigenvalues --- 0.39777 0.40269 0.40900 0.41723 0.42309 Eigenvalues --- 0.43853 0.44727 0.45289 0.45598 0.46178 Eigenvalues --- 0.47189 0.47607 0.48257 0.49654 0.50123 Eigenvalues --- 0.50679 0.51218 0.51691 0.54890 0.56485 Eigenvalues --- 0.60483 0.62314 1.18018 Eigenvalue 1 is 8.25D-05 Eigenvector: D76 D75 D74 D73 D18 1 0.35144 0.34337 0.33860 0.33054 0.21926 D19 D32 D30 D31 D17 1 0.20865 0.18875 0.18568 0.17928 0.16435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 RFO step: Lambda=-8.48516568D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: 0.01868 1.29328 -0.17791 -0.17334 0.03929 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00072892 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 -0.00001 0.00000 -0.00000 3.28312 R2 3.25224 0.00003 0.00011 0.00000 0.00012 3.25236 R3 2.56799 -0.00000 0.00001 -0.00000 0.00000 2.56799 R4 2.53435 0.00001 0.00001 -0.00000 0.00001 2.53436 R5 2.65099 -0.00001 -0.00004 -0.00000 -0.00004 2.65095 R6 1.84011 -0.00003 -0.00007 0.00000 -0.00007 1.84004 R7 2.55415 -0.00000 -0.00001 0.00000 -0.00000 2.55415 R8 2.54568 0.00001 0.00002 -0.00000 0.00002 2.54570 R9 2.72660 0.00002 0.00006 0.00000 0.00006 2.72667 R10 2.48938 -0.00001 -0.00002 -0.00000 -0.00002 2.48936 R11 2.56827 -0.00000 -0.00000 -0.00000 -0.00000 2.56827 R12 2.48545 0.00001 0.00001 0.00000 0.00001 2.48546 R13 2.45416 0.00002 0.00004 -0.00000 0.00004 2.45420 R14 2.60923 0.00001 -0.00002 0.00000 -0.00001 2.60921 R15 2.18565 0.00003 0.00002 0.00000 0.00003 2.18567 R16 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R17 2.04202 0.00001 0.00003 0.00000 0.00003 2.04205 R18 2.93065 -0.00001 -0.00007 0.00000 -0.00007 2.93058 R19 2.06052 0.00002 0.00005 0.00000 0.00006 2.06058 R20 2.05875 0.00002 0.00006 0.00000 0.00006 2.05881 R21 2.95057 -0.00000 0.00001 0.00001 0.00001 2.95058 R22 2.87822 0.00001 0.00007 0.00000 0.00007 2.87829 R23 2.89798 -0.00001 -0.00000 0.00000 -0.00000 2.89798 R24 2.84362 -0.00000 -0.00003 -0.00000 -0.00003 2.84359 R25 2.06388 -0.00001 -0.00003 -0.00000 -0.00003 2.06385 R26 2.06139 -0.00001 -0.00003 -0.00000 -0.00003 2.06136 R27 2.06393 -0.00001 -0.00002 -0.00000 -0.00002 2.06391 R28 2.06259 -0.00000 -0.00001 -0.00000 -0.00001 2.06258 R29 2.57706 0.00002 0.00004 0.00000 0.00004 2.57710 R30 2.03924 0.00001 0.00003 0.00000 0.00003 2.03926 R31 2.78286 -0.00000 -0.00001 -0.00000 -0.00001 2.78286 R32 2.71120 0.00000 0.00000 0.00000 0.00000 2.71120 R33 2.64194 0.00001 0.00001 -0.00000 0.00000 2.64195 R34 2.64075 0.00000 0.00002 0.00000 0.00002 2.64076 R35 2.61437 0.00001 0.00003 -0.00000 0.00003 2.61441 R36 2.04902 0.00000 0.00001 -0.00000 0.00001 2.04903 R37 2.64087 -0.00000 -0.00001 -0.00000 -0.00001 2.64086 R38 2.04820 0.00001 0.00001 -0.00000 0.00001 2.04821 R39 2.63922 0.00003 0.00007 0.00000 0.00007 2.63930 R40 2.61614 0.00002 0.00002 0.00000 0.00003 2.61617 R41 2.04823 0.00000 0.00001 0.00000 0.00001 2.04824 R42 2.04646 -0.00001 -0.00001 0.00000 -0.00001 2.04644 R43 2.62965 -0.00003 -0.00007 -0.00000 -0.00008 2.62957 R44 2.63055 -0.00001 -0.00001 -0.00000 -0.00001 2.63054 R45 2.61575 0.00001 0.00002 -0.00000 0.00002 2.61577 R46 2.04321 -0.00001 -0.00004 -0.00000 -0.00004 2.04317 R47 2.61487 -0.00001 -0.00003 0.00000 -0.00002 2.61484 R48 2.62513 0.00000 0.00002 0.00000 0.00002 2.62515 R49 2.04654 0.00000 -0.00000 0.00000 -0.00000 2.04654 R50 2.61111 0.00000 -0.00001 0.00000 -0.00000 2.61111 R51 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55981 0.00001 0.00002 0.00000 0.00002 1.55984 A2 1.87133 -0.00000 -0.00004 0.00000 -0.00003 1.87130 A3 1.91140 -0.00000 -0.00001 -0.00000 -0.00001 1.91139 A4 2.10245 0.00000 0.00003 0.00000 0.00003 2.10248 A5 2.26620 -0.00000 -0.00004 -0.00000 -0.00004 2.26616 A6 1.78735 0.00001 0.00001 -0.00000 0.00001 1.78736 A7 1.78767 -0.00000 -0.00000 -0.00000 -0.00000 1.78766 A8 1.96256 0.00002 0.00004 0.00000 0.00004 1.96260 A9 2.00994 0.00000 0.00001 0.00000 0.00001 2.00995 A10 2.12369 -0.00001 -0.00004 0.00000 -0.00003 2.12365 A11 2.14954 0.00000 0.00003 -0.00000 0.00002 2.14956 A12 1.92836 -0.00000 -0.00001 0.00000 -0.00001 1.92835 A13 2.14308 -0.00000 -0.00005 0.00000 -0.00005 2.14303 A14 2.21174 0.00001 0.00006 -0.00000 0.00006 2.21180 A15 1.95288 0.00000 0.00004 -0.00000 0.00003 1.95291 A16 1.91097 0.00000 -0.00003 -0.00001 -0.00004 1.91093 A17 1.85393 0.00000 0.00005 0.00000 0.00005 1.85398 A18 1.92483 -0.00000 -0.00004 0.00000 -0.00003 1.92480 A19 1.91808 -0.00001 -0.00002 0.00000 -0.00002 1.91806 A20 1.90134 0.00000 0.00001 0.00000 0.00002 1.90136 A21 1.91799 0.00000 0.00007 -0.00000 0.00007 1.91807 A22 1.92545 -0.00000 -0.00002 -0.00001 -0.00003 1.92542 A23 1.86602 -0.00000 -0.00001 0.00000 -0.00001 1.86601 A24 1.91938 -0.00000 0.00002 0.00001 0.00003 1.91941 A25 1.90640 -0.00000 -0.00002 0.00000 -0.00002 1.90638 A26 1.92786 -0.00000 -0.00004 -0.00001 -0.00005 1.92782 A27 1.93843 -0.00001 -0.00005 -0.00000 -0.00005 1.93838 A28 1.92824 0.00001 0.00005 0.00001 0.00006 1.92829 A29 1.88522 0.00000 0.00002 -0.00000 0.00001 1.88523 A30 1.91043 0.00001 0.00008 -0.00001 0.00007 1.91050 A31 1.90820 -0.00000 -0.00006 0.00000 -0.00005 1.90815 A32 1.89252 -0.00001 -0.00004 0.00000 -0.00003 1.89248 A33 1.91405 -0.00001 -0.00006 -0.00000 -0.00007 1.91398 A34 1.93140 0.00001 0.00005 0.00000 0.00005 1.93145 A35 1.93001 -0.00000 -0.00002 0.00000 -0.00001 1.93000 A36 1.90148 0.00000 0.00002 0.00000 0.00002 1.90149 A37 1.89354 0.00001 0.00003 -0.00000 0.00003 1.89358 A38 1.89264 -0.00000 -0.00002 0.00000 -0.00002 1.89263 A39 1.98379 -0.00001 -0.00003 -0.00000 -0.00003 1.98376 A40 2.13780 0.00000 0.00000 0.00000 0.00000 2.13780 A41 2.16146 0.00001 0.00003 -0.00000 0.00002 2.16148 A42 1.92867 -0.00001 -0.00005 0.00000 -0.00005 1.92862 A43 2.11505 0.00001 0.00009 0.00000 0.00009 2.11514 A44 2.23922 -0.00000 -0.00004 -0.00000 -0.00004 2.23918 A45 1.98986 -0.00001 0.00001 -0.00000 0.00001 1.98987 A46 2.08296 0.00001 0.00006 -0.00000 0.00006 2.08302 A47 2.21030 -0.00001 -0.00008 0.00000 -0.00007 2.21023 A48 2.11539 -0.00000 -0.00001 0.00000 -0.00001 2.11537 A49 2.09195 -0.00000 -0.00002 -0.00000 -0.00002 2.09193 A50 2.07585 0.00001 0.00003 0.00000 0.00003 2.07588 A51 2.10805 0.00000 -0.00001 0.00000 -0.00001 2.10804 A52 2.09628 -0.00001 -0.00005 -0.00000 -0.00005 2.09622 A53 2.07867 0.00000 0.00006 0.00000 0.00006 2.07874 A54 2.09143 -0.00000 -0.00001 -0.00000 -0.00001 2.09142 A55 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A56 2.08959 0.00000 0.00001 -0.00000 0.00000 2.08959 A57 2.09409 -0.00001 -0.00008 -0.00000 -0.00008 2.09402 A58 2.09744 0.00001 0.00007 0.00000 0.00007 2.09751 A59 2.09165 -0.00000 0.00001 0.00000 0.00001 2.09166 A60 2.09291 -0.00000 -0.00000 -0.00000 -0.00001 2.09290 A61 2.08973 0.00000 0.00001 0.00000 0.00001 2.08973 A62 2.10055 -0.00000 -0.00000 0.00000 -0.00000 2.10055 A63 2.10643 -0.00001 -0.00002 -0.00000 -0.00003 2.10640 A64 2.08104 -0.00000 -0.00004 0.00000 -0.00004 2.08100 A65 2.09571 0.00001 0.00007 -0.00000 0.00007 2.09578 A66 2.10508 0.00000 -0.00000 -0.00000 -0.00000 2.10508 A67 2.13235 -0.00000 -0.00001 0.00000 -0.00000 2.13234 A68 2.04529 0.00000 0.00001 0.00000 0.00001 2.04530 A69 2.09116 0.00000 0.00001 0.00000 0.00002 2.09118 A70 2.09005 -0.00001 -0.00004 -0.00000 -0.00004 2.09001 A71 2.10192 0.00000 0.00002 -0.00000 0.00002 2.10194 A72 2.07173 0.00000 0.00000 0.00000 0.00001 2.07174 A73 2.07411 -0.00000 -0.00000 -0.00000 -0.00000 2.07410 A74 2.13735 -0.00000 -0.00000 0.00000 -0.00000 2.13734 A75 2.06443 -0.00001 -0.00002 -0.00000 -0.00002 2.06441 A76 2.09255 0.00000 0.00002 -0.00000 0.00002 2.09257 A77 2.12621 0.00000 0.00000 0.00000 0.00000 2.12621 A78 2.07803 0.00000 0.00001 0.00000 0.00001 2.07805 A79 2.12721 -0.00000 -0.00002 -0.00000 -0.00002 2.12718 A80 2.07794 0.00000 0.00001 0.00000 0.00001 2.07795 A81 2.07978 0.00000 0.00002 0.00000 0.00002 2.07980 A82 2.05327 0.00000 -0.00000 0.00000 -0.00000 2.05327 A83 2.15011 -0.00000 -0.00002 -0.00000 -0.00002 2.15009 A84 3.13949 0.00000 0.00001 -0.00001 0.00000 3.13950 A85 3.14458 -0.00000 -0.00005 0.00000 -0.00004 3.14453 D1 -0.00094 0.00000 0.00006 0.00000 0.00006 -0.00088 D2 3.12317 0.00001 0.00015 0.00001 0.00016 3.12333 D3 0.00792 -0.00000 -0.00006 -0.00000 -0.00006 0.00786 D4 -3.11166 -0.00000 0.00008 0.00001 0.00009 -3.11157 D5 1.15873 0.00000 -0.00044 -0.00001 -0.00044 1.15828 D6 -0.96049 -0.00000 -0.00050 -0.00001 -0.00051 -0.96101 D7 -3.05743 0.00000 -0.00043 0.00000 -0.00043 -3.05786 D8 0.00889 0.00000 0.00008 0.00000 0.00008 0.00897 D9 3.07347 -0.00000 -0.00013 -0.00001 -0.00013 3.07334 D10 -0.01097 -0.00001 -0.00015 0.00000 -0.00014 -0.01111 D11 3.13145 0.00000 0.00010 -0.00000 0.00010 3.13154 D12 -3.06608 -0.00000 0.00008 0.00001 0.00009 -3.06599 D13 0.07633 0.00001 0.00033 0.00001 0.00033 0.07666 D14 -1.59129 0.00001 0.00075 -0.00001 0.00075 -1.59054 D15 2.55238 0.00001 0.00080 -0.00000 0.00080 2.55318 D16 0.50185 0.00000 0.00078 -0.00001 0.00077 0.50263 D17 1.45572 0.00000 0.00051 -0.00002 0.00049 1.45621 D18 -0.68380 0.00000 0.00055 -0.00001 0.00054 -0.68326 D19 -2.73432 -0.00000 0.00053 -0.00002 0.00051 -2.73381 D20 -0.00430 0.00000 0.00001 -0.00001 0.00000 -0.00430 D21 3.13073 -0.00000 0.00000 0.00000 0.00000 3.13074 D22 -0.00198 -0.00001 -0.00010 0.00001 -0.00009 -0.00207 D23 -3.13691 -0.00000 -0.00009 -0.00000 -0.00009 -3.13700 D24 0.00767 0.00001 0.00014 -0.00001 0.00014 0.00780 D25 -3.13479 -0.00000 -0.00012 -0.00000 -0.00012 -3.13491 D26 -0.00632 -0.00000 -0.00004 0.00000 -0.00004 -0.00636 D27 -3.13016 -0.00001 -0.00013 -0.00000 -0.00014 -3.13030 D28 0.01279 -0.00000 -0.00001 -0.00000 -0.00001 0.01278 D29 -3.13988 0.00000 -0.00000 0.00001 0.00000 -3.13988 D30 0.88795 0.00000 0.00033 0.00002 0.00035 0.88830 D31 3.01080 0.00000 0.00036 0.00002 0.00038 3.01118 D32 -1.15400 0.00000 0.00032 0.00001 0.00033 -1.15367 D33 3.01955 0.00000 0.00029 0.00001 0.00030 3.01985 D34 -1.14078 0.00000 0.00032 0.00001 0.00033 -1.14045 D35 0.97760 0.00000 0.00027 0.00000 0.00028 0.97788 D36 -1.16720 -0.00000 0.00026 0.00002 0.00028 -1.16692 D37 0.95565 0.00000 0.00030 0.00001 0.00031 0.95597 D38 3.07404 -0.00000 0.00025 0.00001 0.00026 3.07430 D39 -1.01754 0.00000 0.00011 0.00000 0.00012 -1.01743 D40 1.10588 0.00001 0.00021 0.00000 0.00021 1.10609 D41 -3.10996 0.00001 0.00020 0.00001 0.00020 -3.10976 D42 -3.13594 -0.00000 0.00002 0.00001 0.00002 -3.13592 D43 -1.01252 0.00000 0.00011 0.00000 0.00012 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D62 0.98236 0.00000 -0.00027 -0.00001 -0.00028 0.98207 D63 2.39172 0.00000 0.00047 -0.00003 0.00045 2.39217 D64 -0.76914 0.00001 0.00057 -0.00002 0.00055 -0.76859 D65 -1.75158 -0.00000 0.00050 -0.00003 0.00047 -1.75111 D66 1.37074 0.00000 0.00059 -0.00002 0.00057 1.37131 D67 0.32884 -0.00000 0.00045 -0.00003 0.00042 0.32926 D68 -2.83203 0.00000 0.00055 -0.00002 0.00053 -2.83150 D69 -0.01322 0.00000 0.00006 0.00000 0.00006 -0.01316 D70 3.14041 0.00000 0.00005 -0.00001 0.00004 3.14045 D71 3.10438 -0.00000 -0.00010 -0.00001 -0.00011 3.10427 D72 -0.02517 -0.00000 -0.00011 -0.00001 -0.00012 -0.02530 D73 2.85438 -0.00000 -0.00066 -0.00001 -0.00068 2.85370 D74 -0.28820 -0.00000 -0.00064 -0.00002 -0.00065 -0.28886 D75 -0.29983 -0.00000 -0.00066 -0.00001 -0.00066 -0.30049 D76 2.84078 -0.00000 -0.00063 -0.00001 -0.00064 2.84014 D77 3.12814 -0.00000 -0.00003 0.00001 -0.00002 3.12811 D78 -0.03437 0.00000 0.00005 -0.00001 0.00004 -0.03433 D79 -0.01247 -0.00000 -0.00006 0.00001 -0.00005 -0.01252 D80 3.10820 0.00000 0.00002 -0.00000 0.00002 3.10822 D81 -3.13129 -0.00000 0.00000 0.00001 0.00001 -3.13129 D82 0.00510 0.00000 0.00005 -0.00001 0.00004 0.00514 D83 0.00933 0.00000 0.00003 0.00000 0.00003 0.00936 D84 -3.13746 0.00000 0.00008 -0.00001 0.00006 -3.13740 D85 0.00663 0.00000 0.00003 -0.00001 0.00002 0.00665 D86 3.13845 0.00000 0.00000 -0.00001 -0.00001 3.13844 D87 -3.11425 -0.00000 -0.00004 0.00000 -0.00004 -3.11430 D88 0.01757 -0.00000 -0.00008 -0.00000 -0.00008 0.01749 D89 3.14123 -0.00000 -0.00011 0.00000 -0.00011 3.14112 D90 0.00249 0.00000 0.00002 0.00001 0.00002 0.00251 D91 0.00934 -0.00000 -0.00008 0.00000 -0.00008 0.00926 D92 -3.12941 0.00000 0.00005 0.00001 0.00006 -3.12935 D93 3.13887 0.00000 0.00009 0.00001 0.00009 3.13896 D94 -0.00115 0.00000 0.00009 0.00001 0.00010 -0.00105 D95 -0.00558 -0.00000 -0.00004 0.00001 -0.00004 -0.00562 D96 3.13758 -0.00000 -0.00004 0.00000 -0.00003 3.13755 D97 -0.00041 0.00000 0.00002 -0.00001 0.00001 -0.00039 D98 -3.13675 -0.00000 -0.00003 0.00001 -0.00002 -3.13677 D99 3.13960 0.00000 0.00002 -0.00001 0.00001 3.13961 D100 0.00326 -0.00000 -0.00004 0.00001 -0.00003 0.00323 D101 -3.11102 0.00000 -0.00002 0.00000 -0.00001 -3.11103 D102 0.01919 0.00000 0.00006 0.00000 0.00006 0.01925 D103 -0.00149 0.00000 0.00016 0.00000 0.00017 -0.00132 D104 3.12872 0.00001 0.00024 0.00000 0.00024 3.12896 D105 -0.02436 0.00000 0.00012 -0.00001 0.00012 -0.02425 D106 3.10845 -0.00000 0.00003 0.00000 0.00003 3.10848 D107 -3.13336 -0.00000 -0.00006 -0.00001 -0.00007 -3.13342 D108 -0.00055 -0.00000 -0.00016 0.00000 -0.00016 -0.00070 D109 -3.14079 0.00000 -0.00001 0.00001 0.00000 -3.14078 D110 0.00257 -0.00000 -0.00011 -0.00000 -0.00011 0.00246 D111 0.01227 -0.00000 -0.00008 0.00001 -0.00007 0.01220 D112 -3.12756 -0.00000 -0.00018 -0.00001 -0.00019 -3.12775 D113 -3.14134 -0.00000 -0.00007 -0.00001 -0.00008 -3.14142 D114 -0.00174 -0.00000 -0.00002 -0.00001 -0.00004 -0.00178 D115 -0.00152 0.00000 0.00003 0.00000 0.00003 -0.00148 D116 3.13808 0.00000 0.00008 0.00000 0.00008 3.13816 D117 -0.00053 -0.00000 -0.00002 -0.00000 -0.00002 -0.00055 D118 3.14125 -0.00000 -0.00002 -0.00000 -0.00003 3.14122 D119 -3.14009 -0.00000 -0.00007 0.00000 -0.00006 -3.14015 D120 0.00169 -0.00000 -0.00007 0.00000 -0.00007 0.00162 D121 3.13451 -0.00000 -0.00001 0.00001 -0.00001 3.13450 D122 0.00157 0.00000 0.00008 -0.00000 0.00008 0.00165 D123 -0.00727 -0.00000 -0.00000 0.00001 0.00000 -0.00726 D124 -3.14020 0.00000 0.00009 -0.00000 0.00009 -3.14011 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.003259 0.000006 NO RMS Displacement 0.000729 0.000004 NO Predicted change in Energy=-4.242341D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003775 7.875866 6.630631 2 9 0 -2.037080 10.798585 2.859695 3 9 0 2.342586 9.517406 -0.057256 4 8 0 1.068596 8.394182 4.422549 5 7 0 1.132131 11.116312 5.112667 6 7 0 2.111202 10.810140 5.992718 7 7 0 2.805841 12.410448 4.557005 8 7 0 -0.505518 7.375322 6.474936 9 7 0 3.789768 4.383125 12.018232 10 6 0 3.087550 11.612231 5.620282 11 6 0 1.571239 12.065094 4.263113 12 6 0 -0.112794 10.386908 5.120419 13 6 0 -0.073828 9.166334 4.164565 14 6 0 -1.363115 8.304713 4.346915 15 6 0 -1.346689 7.084822 3.417749 16 6 0 -1.492449 7.846118 5.774247 17 6 0 -2.215784 7.205932 8.006262 18 6 0 -0.890231 7.012836 7.750488 19 6 0 3.003139 4.832207 11.299008 20 6 0 0.112341 6.461134 8.677361 21 6 0 -0.129565 6.399287 10.052942 22 6 0 0.812051 5.864677 10.914092 23 6 0 2.024153 5.386720 10.408790 24 6 0 2.280243 5.453824 9.037454 25 6 0 1.330429 5.987108 8.183014 26 6 0 0.038920 9.658087 2.727424 27 6 0 1.155300 9.346518 1.957409 28 6 0 1.257505 9.832305 0.665281 29 6 0 0.283493 10.631395 0.093071 30 6 0 -0.835486 10.950587 0.851884 31 6 0 -0.934495 10.461566 2.140393 32 1 0 4.036717 11.628288 6.136285 33 1 0 0.961951 12.462317 3.463927 34 1 0 0.964676 8.014333 5.313068 35 1 0 -2.224797 8.931018 4.106034 36 1 0 -2.763737 6.974747 8.906721 37 1 0 -1.055277 6.790038 10.460467 38 1 0 0.619989 5.822108 11.979957 39 1 0 3.222479 5.086046 8.647933 40 1 0 1.524375 6.036338 7.118730 41 1 0 1.942323 8.734942 2.376410 42 1 0 0.407594 10.991354 -0.920774 43 1 0 -1.632800 11.571850 0.462179 44 1 0 -0.928387 11.056409 4.845517 45 1 0 -0.261985 10.050253 6.145776 46 1 0 -0.448990 6.493725 3.603861 47 1 0 -2.225208 6.458706 3.588129 48 1 0 -1.343961 7.398746 2.372401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867929 0.000000 3 F 8.718146 5.415857 0.000000 4 O 4.661382 4.227161 4.790964 0.000000 5 N 5.469042 3.901376 5.545251 2.808966 0.000000 6 N 5.931263 5.198481 6.190871 3.064198 1.351595 7 N 7.655978 5.378927 5.465867 4.377954 2.187431 8 N 2.552660 5.209067 7.441086 2.779965 4.304960 9 N 9.347605 12.609087 13.201234 9.010425 10.004283 10 C 7.217027 5.877474 6.097352 3.983288 2.080210 11 C 6.639693 4.073524 5.074571 3.708593 1.347125 12 C 4.116290 2.997203 5.795968 2.419434 1.442889 13 C 4.041210 2.867279 4.877097 1.402820 2.481058 14 C 2.844474 2.980848 5.882140 2.434531 3.836368 15 C 3.700581 3.818390 5.621732 2.925346 5.026949 16 C 1.737351 4.184292 7.176846 2.947272 4.245030 17 C 1.721076 6.279031 9.546830 5.004207 5.905294 18 C 2.542827 6.290231 8.813901 4.101256 5.280773 19 C 8.193938 11.498846 12.302526 7.982218 9.014514 20 C 3.987575 7.568271 9.518840 4.770170 5.951277 21 C 4.706760 8.644954 10.865095 6.092333 6.946115 22 C 6.078935 9.865815 11.664281 6.971682 7.831900 23 C 6.763904 10.137590 11.256202 6.767052 7.853206 24 C 6.291259 9.239614 9.961443 5.604565 6.984690 25 C 4.976206 7.926421 9.021614 4.472545 5.981228 26 C 5.260164 2.372343 3.616782 2.351837 3.001819 27 C 6.426486 3.621314 2.344723 2.644121 3.617785 28 C 7.587592 4.074732 1.341128 4.027523 4.630727 29 C 7.819128 3.614862 2.345940 4.936181 5.113871 30 C 6.895600 2.344833 3.602873 4.786480 4.696090 31 C 5.579426 1.358923 4.057137 3.673511 3.678865 32 H 7.993346 6.950932 6.759131 4.712332 3.121943 33 H 6.840360 3.482426 4.793473 4.180914 2.135189 34 H 4.183748 4.773011 5.744410 0.973709 3.112953 35 H 2.844950 2.253087 6.207884 3.351837 4.130107 36 H 2.459720 7.191403 10.625090 6.067073 6.835583 37 H 4.432078 8.648938 11.384486 6.598528 7.218059 38 H 6.779741 10.724016 12.708937 7.995701 8.686228 39 H 7.114693 9.685028 9.807725 5.782460 7.296011 40 H 4.911848 7.314529 8.017610 3.610617 5.475790 41 H 6.580296 4.508641 2.587507 2.250822 3.716779 42 H 8.852537 4.506167 2.581159 5.977736 6.078074 43 H 7.320496 2.551365 4.504914 5.751490 5.429493 44 H 4.196394 2.288922 6.091386 3.354742 2.078627 45 H 3.532769 3.809106 6.748728 2.735421 2.036506 46 H 4.195066 4.648401 5.508115 2.566137 5.113194 47 H 3.445479 4.404606 6.596152 3.910430 5.940474 48 H 4.595122 3.503823 4.897202 3.318800 5.240266 6 7 8 9 10 6 N 0.000000 7 N 2.259376 0.000000 8 N 4.344851 6.324243 0.000000 9 N 8.968329 11.003450 7.624359 0.000000 10 C 1.317314 1.359069 5.620674 9.679197 0.000000 11 C 2.204088 1.315251 5.585610 11.138958 2.084753 12 C 2.426147 3.595912 3.325447 9.942597 3.463161 13 C 3.289163 4.355545 2.954978 9.974294 4.253921 14 C 4.588759 5.855031 2.475421 10.038932 5.689426 15 C 5.697848 6.848628 3.184078 10.375484 6.709029 16 C 4.671130 6.386711 1.298709 8.881525 5.931586 17 C 5.980592 8.012557 2.301881 7.754405 7.296144 18 C 5.149551 7.279663 1.380736 6.857945 6.443211 19 C 8.042882 10.145110 6.484580 1.156609 8.844421 20 C 5.487860 7.721826 2.463365 5.385444 6.688154 21 C 6.400162 8.657712 3.727748 4.825810 7.561289 22 C 7.096853 9.339961 4.870743 3.504414 8.138594 23 C 6.994480 9.175356 5.082222 2.591313 7.925756 24 C 6.163531 8.291278 4.244894 3.508575 7.089061 25 C 5.354311 7.522239 2.866247 4.830115 6.426281 26 C 4.035310 4.310303 4.421682 11.323127 4.634810 27 C 4.397688 4.343945 5.201152 11.523708 4.720561 28 C 5.483296 4.918300 6.549588 12.845054 5.573979 29 C 6.178859 5.427152 7.207826 13.912020 6.274938 30 C 5.927130 5.396145 6.671590 13.755431 6.210122 31 C 4.923228 4.860892 5.338276 12.523490 5.441554 32 H 2.097042 2.149640 6.231717 9.335452 1.080478 33 H 3.231911 2.144164 6.090743 12.101488 3.144946 34 H 3.097254 4.825696 1.979834 8.131792 4.188777 35 H 5.088375 6.133280 3.314786 10.929831 6.140268 36 H 6.853224 8.915552 3.342692 7.703664 8.157482 37 H 6.793276 9.019319 4.065618 5.629771 7.990242 38 H 7.934180 10.162893 5.829622 3.481327 8.947617 39 H 6.407055 8.399770 4.884738 3.489245 7.195552 40 H 4.939783 6.988123 2.515515 5.645374 5.981592 41 H 4.172847 4.360046 4.963709 10.738533 4.484758 42 H 7.122604 6.145851 8.282873 14.917294 7.095990 43 H 6.721950 6.096916 7.418548 14.650064 6.992093 44 H 3.258192 3.982602 4.047743 10.873893 4.127584 45 H 2.496572 4.184050 2.706087 9.111464 3.733003 46 H 5.558117 6.819826 3.003911 9.655224 6.540045 47 H 6.597080 7.853241 3.482983 10.561941 7.675537 48 H 6.056604 6.863709 4.187401 11.335396 6.923907 11 12 13 14 15 11 C 0.000000 12 C 2.527301 0.000000 13 C 3.334481 1.550799 0.000000 14 C 4.770526 2.548950 1.561379 0.000000 15 C 5.833700 3.914761 2.551588 1.533543 0.000000 16 C 5.428579 2.964212 2.519232 1.504763 2.480706 17 C 7.208617 4.782182 4.815577 3.914739 4.671664 18 C 6.614071 4.348107 4.261797 3.671086 4.357312 19 C 10.191605 8.873483 8.896778 8.913700 9.279522 20 C 7.281369 5.302285 5.264797 4.932394 5.493749 21 C 8.277452 6.342805 6.506353 6.140931 6.780644 22 C 9.124531 7.407602 7.565833 7.335730 7.895826 23 C 9.087087 7.585202 7.594560 7.532236 7.944859 24 C 8.185714 6.738332 6.562730 6.588079 6.884467 25 C 7.236403 5.551632 5.312941 5.228969 5.574916 26 C 3.240374 2.506117 1.523124 2.533787 3.003024 27 C 3.588862 3.563020 2.532738 3.624571 3.675297 28 C 4.245959 4.693991 3.802756 4.770285 4.680445 29 C 4.593804 5.048866 4.341790 5.120543 5.127295 30 C 4.320988 4.365823 3.838951 4.415234 4.667883 31 C 3.654578 3.092138 2.552577 3.115200 3.633723 32 H 3.127004 4.448758 5.181262 6.588336 7.550800 33 H 1.080609 2.864675 3.525228 4.844716 5.852299 34 H 4.228355 2.612885 1.929936 2.537002 3.130277 35 H 4.925139 2.758468 2.164594 1.092144 2.157140 36 H 8.140439 5.745122 5.875943 4.952007 5.670005 37 H 8.551725 6.507063 6.800619 6.305912 7.054906 38 H 9.971431 8.272100 8.529102 8.267972 8.875454 39 H 8.405971 7.187944 6.900360 7.063019 7.226841 40 H 6.671030 5.059746 4.591102 4.600660 4.799957 41 H 3.845421 3.805533 2.729187 3.872197 3.824249 42 H 5.420302 6.093617 5.424310 6.172682 6.096005 43 H 4.995623 5.041200 4.682367 5.083118 5.380583 44 H 2.757675 1.090410 2.183198 2.830093 4.241109 45 H 3.311301 1.089473 2.177594 2.737754 4.172829 46 H 5.962893 4.191641 2.756442 2.160424 1.090823 47 H 6.804424 4.716033 3.505989 2.174097 1.092174 48 H 5.817902 4.242226 2.819478 2.172521 1.091470 16 17 18 19 20 16 C 0.000000 17 C 2.432065 0.000000 18 C 2.227679 1.363743 0.000000 19 C 7.734142 6.611649 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228847 0.000000 21 C 4.717839 3.031812 2.501269 3.717829 1.398058 22 C 5.971167 4.407065 3.771528 2.452553 2.418330 23 C 6.316179 5.201801 4.266668 1.434707 2.794143 24 C 5.532160 4.934319 3.760148 2.454305 2.417466 25 C 4.150508 3.753984 2.484055 3.720373 1.397432 26 C 3.861535 6.242025 5.752551 10.273644 6.754824 27 C 4.881601 7.248099 6.571913 10.538453 7.387216 28 C 6.132594 8.535313 7.922268 11.879577 8.767532 29 C 6.571719 8.977682 8.550300 12.907365 9.545177 30 C 5.856534 8.192239 7.943527 12.700867 9.071475 31 C 4.511848 6.830027 6.585504 11.448793 7.735068 32 H 6.708767 7.883388 6.941388 8.597017 6.968304 33 H 5.715850 7.639396 7.176491 11.125354 7.994743 34 H 2.505682 4.245247 3.222529 7.079035 3.802285 35 H 2.120443 4.264713 4.329265 9.791345 5.697330 36 H 3.491111 1.079132 2.201897 6.600786 2.930569 37 H 4.823597 2.746428 2.724127 4.583338 2.156613 38 H 6.860747 5.074134 4.646182 2.668894 3.401941 39 H 6.173055 5.871998 4.629505 2.672217 3.400690 40 H 3.766187 4.018016 2.680110 4.594715 2.145606 41 H 4.912531 7.164004 6.314248 9.796398 6.944135 42 H 7.637144 10.045073 9.628278 13.928209 10.617639 43 H 6.489903 8.735805 8.628758 13.577613 9.831284 44 H 3.389200 5.145277 4.979036 9.790053 6.073112 45 H 2.551526 3.920318 3.492233 8.027754 4.408040 46 H 2.761946 4.796867 4.202224 8.596111 5.104563 47 H 2.690903 4.480885 4.406184 9.457207 5.600395 48 H 3.434347 5.704177 5.410972 10.255179 6.538536 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780700 2.417883 1.396655 0.000000 25 C 2.407925 2.782533 2.407446 1.384416 0.000000 26 C 8.019437 9.055895 9.010499 7.906696 6.701309 27 C 8.710608 9.615779 9.373406 8.157549 7.076331 28 C 10.091469 10.999028 10.737175 9.503177 8.444357 29 C 10.829606 11.836193 11.702588 10.525979 9.386834 30 C 10.289418 11.394249 11.422286 10.340490 9.114427 31 C 8.930759 10.057813 10.142684 9.109417 7.852638 32 H 7.748584 8.151388 7.826997 7.044572 6.583009 33 H 9.020357 9.952702 9.971131 9.051026 8.020841 34 H 5.125635 6.001315 5.830371 4.707226 3.532705 35 H 6.794510 8.060679 8.386916 7.530284 6.158571 36 H 2.929819 4.248300 5.263263 5.269918 4.273333 37 H 1.084300 2.132834 3.384503 3.864729 3.394566 38 H 2.146708 1.083867 2.151699 3.398588 3.866358 39 H 3.864563 3.398810 2.151048 1.083880 2.146606 40 H 3.387750 3.865443 3.390616 2.142933 1.082932 41 H 8.287167 9.077882 8.702667 7.432996 6.453035 42 H 11.907899 12.903893 12.743006 11.547180 10.429432 43 H 10.999902 12.156957 12.270460 11.237326 9.979046 44 H 7.031655 8.173788 8.474247 7.697831 6.476029 45 H 5.349114 6.435016 6.719245 5.995989 4.816146 46 H 6.457677 7.444824 7.324545 6.168796 4.938789 47 H 6.796253 7.952832 8.107258 7.141710 5.829058 48 H 7.839922 8.942161 8.942929 7.832018 6.550443 26 27 28 29 30 26 C 0.000000 27 C 1.391511 0.000000 28 C 2.401610 1.384207 0.000000 29 C 2.819035 2.426254 1.383715 0.000000 30 C 2.439835 2.785400 2.380334 1.389171 0.000000 31 C 1.392021 2.375723 2.716024 2.388276 1.381738 32 H 5.611097 5.565254 6.393860 7.183378 7.219594 33 H 3.042718 3.466293 3.851848 3.895543 3.512674 34 H 3.200704 3.615453 4.999269 5.878893 5.635986 35 H 2.748383 4.026696 4.977702 5.028585 4.074105 36 H 7.296500 8.323286 9.605069 10.016841 9.187266 37 H 8.320032 9.150095 10.514277 11.136931 10.472982 38 H 10.033033 10.637646 12.021231 12.827335 12.339114 39 H 8.129639 8.196826 9.492672 10.610098 10.565903 40 H 5.882789 6.142698 7.491834 8.486119 8.306151 41 H 2.144376 1.081200 2.145028 3.400277 3.866457 42 H 3.901650 3.398306 2.140401 1.082983 2.165462 43 H 3.404185 3.867986 3.379516 2.166305 1.083303 44 H 2.716120 3.950525 4.873492 4.922909 3.996115 45 H 3.453907 4.477316 5.691412 6.104958 5.400445 46 H 3.319546 3.663738 4.763769 5.475627 5.252274 47 H 4.012869 4.735666 5.661581 5.993358 5.440161 48 H 2.672643 3.195675 3.950202 4.277145 3.896934 31 32 33 34 35 31 C 0.000000 32 H 6.483929 0.000000 33 H 3.057982 4.158279 0.000000 34 H 4.434148 4.814124 4.817041 0.000000 35 H 2.805566 7.113630 4.799764 3.531285 0.000000 36 H 7.828616 8.693499 8.580103 5.281680 5.211914 37 H 9.094963 8.248371 9.230142 5.663464 6.806644 38 H 10.988995 8.918198 10.804262 7.026526 8.930666 39 H 9.408758 7.054948 9.294798 4.979344 8.067557 40 H 7.100177 6.208620 7.413980 2.736081 5.613537 41 H 3.363483 5.186000 4.004641 3.177897 4.516075 42 H 3.384172 7.961049 4.657966 6.930641 6.036825 43 H 2.129968 8.021351 4.066467 6.552399 4.538957 44 H 2.769760 5.161916 2.731070 3.613380 2.597076 45 H 4.082223 4.579205 3.808987 2.518545 3.043988 46 H 4.256902 7.273134 6.134690 2.689254 3.057133 47 H 4.448007 8.510544 6.798290 3.945978 2.525975 48 H 3.098767 7.810732 5.669957 3.788967 2.475724 36 37 38 39 40 36 H 0.000000 37 H 2.316696 0.000000 38 H 4.714124 2.460133 0.000000 39 H 6.282432 4.948542 4.291518 0.000000 40 H 4.739771 4.288342 4.949277 2.474889 0.000000 41 H 8.239554 8.838565 10.122316 7.367852 5.472361 42 H 11.080168 12.219808 13.899463 11.591221 9.509627 43 H 9.681046 11.097974 13.068810 11.517203 9.215167 44 H 6.043331 7.053063 8.983074 8.205687 6.031969 45 H 4.831182 5.465791 7.258978 6.560917 4.499915 46 H 5.806010 6.889734 8.470701 6.395616 4.056806 47 H 5.370636 6.979079 8.883872 7.560628 5.167485 48 H 6.700214 8.116075 9.932171 8.098349 5.710616 41 42 43 44 45 41 H 0.000000 42 H 4.279978 0.000000 43 H 4.949125 2.532339 0.000000 44 H 4.441472 5.919391 4.469399 0.000000 45 H 4.560388 7.160317 6.041330 1.774011 0.000000 46 H 3.499724 6.436981 6.087604 4.752854 4.375522 47 H 4.900798 6.914242 6.022188 4.939802 4.826490 48 H 3.547548 5.178782 4.598606 4.434806 4.737037 46 47 48 46 H 0.000000 47 H 1.776632 0.000000 48 H 1.771025 1.771514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338051 0.0735398 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1337851434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0926785621 Hartrees. 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-44707.chk" B after Tr= 0.001091 -0.000218 0.000141 Rot= 1.000000 0.000006 0.000016 -0.000024 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827039 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000339 -0.000000463 2 9 0.000000057 0.000000011 -0.000000099 3 9 0.000000487 0.000000537 0.000000425 4 8 0.000001540 -0.000000283 0.000000200 5 7 -0.000001895 -0.000002954 0.000001959 6 7 -0.000001147 0.000000774 -0.000000044 7 7 -0.000001253 -0.000000007 0.000001844 8 7 0.000001029 0.000000137 0.000001666 9 7 -0.000002918 0.000001846 -0.000002677 10 6 0.000000640 0.000000042 -0.000001459 11 6 0.000001437 0.000001495 -0.000001228 12 6 -0.000000133 0.000002023 -0.000000782 13 6 -0.000001436 -0.000001321 0.000000033 14 6 0.000000562 -0.000000485 -0.000000563 15 6 0.000001347 0.000000664 0.000000281 16 6 -0.000000473 0.000000195 0.000000266 17 6 -0.000000453 -0.000000152 -0.000000468 18 6 0.000000341 0.000000211 -0.000001892 19 6 0.000002148 -0.000001620 0.000002593 20 6 0.000000299 -0.000000631 -0.000000733 21 6 0.000000028 0.000000619 0.000000105 22 6 0.000000501 -0.000000414 -0.000000103 23 6 0.000000298 0.000000263 -0.000000954 24 6 -0.000000656 0.000000582 0.000000918 25 6 0.000000104 -0.000001410 0.000001097 26 6 0.000000007 -0.000000110 0.000001717 27 6 0.000001138 0.000000028 -0.000000482 28 6 0.000000374 -0.000000594 -0.000000936 29 6 0.000000078 0.000000622 0.000000341 30 6 0.000000319 0.000000401 -0.000000067 31 6 -0.000000828 0.000000416 -0.000000719 32 1 -0.000000262 0.000000410 0.000000746 33 1 -0.000000458 0.000000133 0.000000117 34 1 -0.000000497 0.000000101 -0.000000329 35 1 -0.000000887 0.000000284 -0.000000074 36 1 -0.000000073 -0.000000153 -0.000000432 37 1 -0.000000409 -0.000000278 -0.000000109 38 1 -0.000000549 -0.000000393 -0.000000083 39 1 -0.000000163 0.000000336 0.000000261 40 1 0.000000175 0.000000445 -0.000000137 41 1 0.000000851 0.000000083 0.000000338 42 1 0.000000220 0.000000077 0.000000149 43 1 -0.000000080 -0.000000195 0.000000112 44 1 0.000000511 -0.000001403 0.000000511 45 1 -0.000000315 -0.000000015 -0.000000266 46 1 0.000000414 -0.000000067 -0.000000016 47 1 -0.000000356 -0.000000299 0.000000177 48 1 0.000000338 0.000000392 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002954 RMS 0.000000883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004309 RMS 0.000000519 Search for a local minimum. Step number 244 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 DE= -4.23D-08 DEPred=-4.24D-08 R= 9.97D-01 Trust test= 9.97D-01 RLast= 3.02D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 1 1 -1 1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00030 0.00115 0.00160 0.00219 0.00282 Eigenvalues --- 0.00329 0.00469 0.00596 0.00703 0.00828 Eigenvalues --- 0.01096 0.01387 0.01451 0.01607 0.01681 Eigenvalues --- 0.01795 0.01831 0.01909 0.02002 0.02062 Eigenvalues --- 0.02108 0.02148 0.02157 0.02187 0.02253 Eigenvalues --- 0.02327 0.02409 0.02522 0.02602 0.02640 Eigenvalues --- 0.02795 0.03114 0.03435 0.03494 0.03713 Eigenvalues --- 0.04070 0.04460 0.04589 0.04741 0.05257 Eigenvalues --- 0.05393 0.05489 0.05604 0.06404 0.06988 Eigenvalues --- 0.07361 0.07549 0.08062 0.08520 0.10132 Eigenvalues --- 0.11023 0.11661 0.12395 0.12868 0.13557 Eigenvalues --- 0.14140 0.14331 0.14548 0.14858 0.15244 Eigenvalues --- 0.15369 0.15526 0.15664 0.15854 0.16145 Eigenvalues --- 0.16457 0.16887 0.17555 0.18347 0.19077 Eigenvalues --- 0.19387 0.20126 0.20456 0.20906 0.21411 Eigenvalues --- 0.21938 0.22313 0.22489 0.22645 0.22923 Eigenvalues --- 0.23385 0.23984 0.24083 0.24833 0.25436 Eigenvalues --- 0.26211 0.27032 0.27567 0.27895 0.29647 Eigenvalues --- 0.29983 0.30360 0.31287 0.31838 0.32687 Eigenvalues --- 0.33005 0.33682 0.34090 0.34346 0.34825 Eigenvalues --- 0.35080 0.35177 0.35344 0.35486 0.35549 Eigenvalues --- 0.35634 0.35889 0.36050 0.36534 0.36635 Eigenvalues --- 0.36941 0.37480 0.38035 0.38695 0.39646 Eigenvalues --- 0.40056 0.40498 0.40723 0.41654 0.42039 Eigenvalues --- 0.44186 0.44324 0.45615 0.46063 0.46749 Eigenvalues --- 0.47151 0.47811 0.48453 0.49611 0.50375 Eigenvalues --- 0.51123 0.51355 0.52120 0.54523 0.56412 Eigenvalues --- 0.60681 0.61966 1.25543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.83844153D-10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.04238 -0.00603 -0.03635 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.25236 -0.00000 0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 0.00000 -0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 -0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 0.00000 -0.00000 0.00001 0.00001 2.65095 R6 1.84004 -0.00000 0.00000 -0.00000 0.00000 1.84004 R7 2.55415 -0.00000 0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 0.00000 -0.00000 0.00000 0.00000 2.54570 R9 2.72667 -0.00000 -0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 0.00000 -0.00000 0.00000 0.00000 2.48937 R11 2.56827 -0.00000 -0.00000 -0.00000 -0.00000 2.56826 R12 2.48546 -0.00000 0.00000 -0.00000 -0.00000 2.48546 R13 2.45420 0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 -0.00000 0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 -0.00000 -0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 0.00000 -0.00000 0.00000 0.00000 2.04181 R17 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 R18 2.93058 -0.00000 0.00000 -0.00000 -0.00000 2.93058 R19 2.06058 -0.00000 0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 0.00000 0.00000 2.05881 R21 2.95058 -0.00000 0.00000 -0.00001 -0.00000 2.95057 R22 2.87829 -0.00000 -0.00000 0.00000 0.00000 2.87829 R23 2.89798 -0.00000 0.00000 -0.00000 -0.00000 2.89798 R24 2.84359 -0.00000 0.00000 0.00000 0.00000 2.84359 R25 2.06385 0.00000 0.00000 0.00000 0.00000 2.06386 R26 2.06136 0.00000 -0.00000 0.00000 0.00000 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 0.00000 -0.00000 0.00000 0.00000 2.06258 R29 2.57710 0.00000 0.00000 0.00000 0.00000 2.57710 R30 2.03926 -0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78286 0.00000 -0.00000 0.00000 0.00000 2.78286 R32 2.71120 -0.00000 -0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 0.00000 -0.00000 0.00000 0.00000 2.64195 R34 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 0.00000 -0.00000 0.00000 -0.00000 2.61441 R36 2.04903 0.00000 -0.00000 0.00000 0.00000 2.04903 R37 2.64086 -0.00000 -0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 0.00000 -0.00000 -0.00000 -0.00000 2.04821 R39 2.63930 -0.00000 -0.00000 -0.00001 -0.00001 2.63929 R40 2.61617 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 -0.00000 -0.00000 -0.00000 -0.00000 2.04824 R42 2.04644 0.00000 0.00000 0.00000 0.00000 2.04645 R43 2.62957 0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63054 0.00000 -0.00000 0.00000 0.00000 2.63054 R45 2.61577 0.00000 -0.00000 0.00000 0.00000 2.61577 R46 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R47 2.61484 0.00000 0.00000 -0.00000 0.00000 2.61484 R48 2.62515 0.00000 -0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61111 R51 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55984 -0.00000 -0.00000 -0.00000 -0.00000 1.55983 A2 1.87130 -0.00000 -0.00000 -0.00001 -0.00001 1.87129 A3 1.91139 -0.00000 -0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 0.00000 0.00000 0.00001 0.00001 2.10249 A5 2.26616 0.00000 -0.00000 -0.00000 -0.00000 2.26615 A6 1.78736 0.00000 0.00000 0.00000 0.00000 1.78736 A7 1.78766 0.00000 -0.00000 0.00000 0.00000 1.78767 A8 1.96260 -0.00000 0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 -0.00000 0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 0.00000 -0.00000 0.00001 0.00000 2.14957 A12 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 -0.00000 -0.00000 -0.00000 -0.00000 2.14303 A14 2.21180 0.00000 -0.00000 0.00000 0.00000 2.21180 A15 1.95291 -0.00000 -0.00000 0.00001 0.00001 1.95292 A16 1.91093 0.00000 -0.00000 -0.00000 -0.00000 1.91092 A17 1.85398 -0.00000 0.00000 0.00000 0.00001 1.85399 A18 1.92480 -0.00000 -0.00000 -0.00001 -0.00001 1.92479 A19 1.91806 -0.00000 0.00000 0.00000 0.00000 1.91806 A20 1.90136 -0.00000 0.00000 -0.00000 -0.00000 1.90136 A21 1.91807 0.00000 0.00000 0.00000 0.00000 1.91807 A22 1.92542 0.00000 -0.00000 0.00001 0.00000 1.92543 A23 1.86601 -0.00000 0.00000 -0.00000 -0.00000 1.86601 A24 1.91941 -0.00000 0.00000 -0.00001 -0.00001 1.91940 A25 1.90638 0.00000 -0.00000 -0.00000 -0.00000 1.90638 A26 1.92782 0.00000 -0.00000 0.00001 0.00001 1.92782 A27 1.93838 -0.00000 -0.00000 0.00000 0.00000 1.93838 A28 1.92829 -0.00000 0.00000 -0.00001 -0.00001 1.92828 A29 1.88523 0.00000 -0.00000 -0.00000 -0.00000 1.88522 A30 1.91050 0.00000 -0.00000 0.00001 0.00001 1.91051 A31 1.90815 -0.00000 0.00000 0.00000 0.00000 1.90815 A32 1.89248 -0.00000 -0.00000 0.00000 -0.00000 1.89248 A33 1.91398 0.00000 -0.00000 0.00000 0.00000 1.91399 A34 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A35 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.93000 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.415514D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003781 7.875847 6.630624 2 9 0 -2.037072 10.798581 2.859689 3 9 0 2.342607 9.517408 -0.057249 4 8 0 1.068587 8.394143 4.422537 5 7 0 1.132140 11.116282 5.112671 6 7 0 2.111226 10.810095 5.992697 7 7 0 2.805817 12.410476 4.557047 8 7 0 -0.505516 7.375328 6.474932 9 7 0 3.789791 4.383167 12.018226 10 6 0 3.087559 11.612218 5.620282 11 6 0 1.571221 12.065112 4.263153 12 6 0 -0.112784 10.386879 5.120420 13 6 0 -0.073831 9.166310 4.164559 14 6 0 -1.363130 8.304712 4.346910 15 6 0 -1.346735 7.084830 3.417732 16 6 0 -1.492453 7.846114 5.774242 17 6 0 -2.215782 7.205926 8.006256 18 6 0 -0.890228 7.012839 7.750482 19 6 0 3.003151 4.832243 11.299011 20 6 0 0.112347 6.461139 8.677356 21 6 0 -0.129559 6.399297 10.052938 22 6 0 0.812058 5.864694 10.914091 23 6 0 2.024164 5.386746 10.408791 24 6 0 2.280251 5.453842 9.037458 25 6 0 1.330434 5.987112 8.183014 26 6 0 0.038925 9.658074 2.727421 27 6 0 1.155309 9.346507 1.957409 28 6 0 1.257520 9.832300 0.665283 29 6 0 0.283515 10.631400 0.093076 30 6 0 -0.835466 10.950594 0.851887 31 6 0 -0.934485 10.461563 2.140391 32 1 0 4.036729 11.628272 6.136278 33 1 0 0.961914 12.462359 3.463995 34 1 0 0.964657 8.014294 5.313055 35 1 0 -2.224802 8.931039 4.106044 36 1 0 -2.763735 6.974736 8.906715 37 1 0 -1.055276 6.790042 10.460461 38 1 0 0.619992 5.822121 11.979955 39 1 0 3.222489 5.086069 8.647939 40 1 0 1.524382 6.036339 7.118729 41 1 0 1.942330 8.734928 2.376412 42 1 0 0.407618 10.991363 -0.920767 43 1 0 -1.632777 11.571860 0.462182 44 1 0 -0.928373 11.056382 4.845517 45 1 0 -0.261983 10.050219 6.145776 46 1 0 -0.449045 6.493713 3.603829 47 1 0 -2.225264 6.458729 3.588119 48 1 0 -1.344018 7.398765 2.372388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867941 0.000000 3 F 8.718155 5.415857 0.000000 4 O 4.661380 4.227166 4.790963 0.000000 5 N 5.469043 3.901380 5.545241 2.808979 0.000000 6 N 5.931277 5.198485 6.190833 3.064200 1.351594 7 N 7.655979 5.378922 5.465906 4.378012 2.187431 8 N 2.552663 5.209060 7.441081 2.779948 4.304928 9 N 9.347603 12.609071 13.201207 9.010404 10.004231 10 C 7.217041 5.877475 6.097338 3.983321 2.080213 11 C 6.639691 4.073523 5.074614 3.708646 1.347127 12 C 4.116291 2.997213 5.795962 2.419437 1.442888 13 C 4.041210 2.867282 4.877099 1.402823 2.481062 14 C 2.844470 2.980840 5.882154 2.434536 3.836364 15 C 3.700566 3.818367 5.621759 2.925357 5.026952 16 C 1.737350 4.184291 7.176851 2.947265 4.245016 17 C 1.721075 6.279034 9.546830 5.004197 5.905277 18 C 2.542828 6.290227 8.813895 4.101241 5.280745 19 C 8.193937 11.498835 12.302509 7.982203 9.014468 20 C 3.987576 7.568267 9.518832 4.770157 5.951245 21 C 4.706759 8.644949 10.865086 6.092322 6.946083 22 C 6.078935 9.865808 11.664270 6.971671 7.831864 23 C 6.763904 10.137581 11.256188 6.767039 7.853164 24 C 6.291260 9.239607 9.961433 5.604552 6.984650 25 C 4.976209 7.926419 9.021608 4.472533 5.981196 26 C 5.260170 2.372343 3.616783 2.351838 3.001817 27 C 6.426493 3.621315 2.344723 2.644120 3.617778 28 C 7.587601 4.074733 1.341127 4.027524 4.630722 29 C 7.819138 3.614860 2.345940 4.936181 5.113864 30 C 6.895612 2.344831 3.602873 4.786481 4.696084 31 C 5.579436 1.358922 4.057139 3.673515 3.678865 32 H 7.993362 6.950934 6.759110 4.712363 3.121945 33 H 6.840348 3.482421 4.793559 4.180976 2.135189 34 H 4.183737 4.773011 5.744411 0.973709 3.112962 35 H 2.844951 2.253077 6.207903 3.351841 4.130090 36 H 2.459718 7.191409 10.625091 6.067064 6.835570 37 H 4.432075 8.648933 11.384478 6.598520 7.218033 38 H 6.779739 10.724010 12.708927 7.995693 8.686197 39 H 7.114693 9.685020 9.807714 5.782446 7.295968 40 H 4.911852 7.314528 8.017605 3.610601 5.475759 41 H 6.580300 4.508643 2.587509 2.250819 3.716768 42 H 8.852547 4.506164 2.581160 5.977736 6.078068 43 H 7.320508 2.551363 4.504915 5.751492 5.429490 44 H 4.196394 2.288928 6.091376 3.354739 2.078622 45 H 3.532765 3.809115 6.748725 2.735426 2.036510 46 H 4.195052 4.648382 5.508134 2.566150 5.113207 47 H 3.445454 4.404582 6.596186 3.910439 5.940472 48 H 4.595106 3.503789 4.897242 3.318818 5.240271 6 7 8 9 10 6 N 0.000000 7 N 2.259373 0.000000 8 N 4.344825 6.324233 0.000000 9 N 8.968276 11.003412 7.624356 0.000000 10 C 1.317316 1.359066 5.620662 9.679153 0.000000 11 C 2.204086 1.315249 5.585595 11.138918 2.084752 12 C 2.426149 3.595910 3.325413 9.942554 3.463165 13 C 3.289162 4.355575 2.954961 9.974273 4.253937 14 C 4.588759 5.855047 2.475425 10.038934 5.689438 15 C 5.697854 6.848667 3.184103 10.375518 6.709056 16 C 4.671125 6.386712 1.298711 8.881522 5.931589 17 C 5.980589 8.012543 2.301883 7.754404 7.296143 18 C 5.149533 7.279647 1.380736 6.857943 6.443200 19 C 8.042836 10.145079 6.484579 1.156608 8.844385 20 C 5.487835 7.721810 2.463366 5.385441 6.688140 21 C 6.400142 8.657686 3.727749 4.825810 7.561272 22 C 7.096826 9.339932 4.870745 3.504415 8.138572 23 C 6.994439 9.175330 5.082223 2.591310 7.925726 24 C 6.163488 8.291264 4.244897 3.508565 7.089036 25 C 5.354277 7.522233 2.866252 4.830106 6.426267 26 C 4.035296 4.310330 4.421672 11.323104 4.634813 27 C 4.397660 4.343985 5.201144 11.523683 4.720559 28 C 5.483269 4.918337 6.549582 12.845029 5.573972 29 C 6.178834 5.427168 7.207819 13.911994 6.274924 30 C 5.927113 5.396148 6.671584 13.755407 6.210110 31 C 4.923220 4.860900 5.338268 12.523470 5.441552 32 H 2.097043 2.149641 6.231709 9.335407 1.080478 33 H 3.231908 2.144163 6.090728 12.101450 3.144945 34 H 3.097263 4.825747 1.979809 8.131776 4.188814 35 H 5.088364 6.133271 3.314787 10.929826 6.140262 36 H 6.853227 8.915537 3.342693 7.703663 8.157483 37 H 6.793267 9.019291 4.065617 5.629774 7.990231 38 H 7.934161 10.162864 5.829623 3.481333 8.947601 39 H 6.407003 8.399759 4.884741 3.489231 7.195522 40 H 4.939744 6.988126 2.515522 5.645363 5.981579 41 H 4.172812 4.360095 4.963700 10.738506 4.484756 42 H 7.122578 6.145867 8.282867 14.917268 7.095975 43 H 6.721938 6.096911 7.418541 14.650041 6.992081 44 H 3.258196 3.982582 4.047710 10.873850 4.127580 45 H 2.496590 4.184049 2.706048 9.111422 3.733017 46 H 5.558132 6.819885 3.003941 9.655269 6.540087 47 H 6.597084 7.853272 3.483012 10.561985 7.675560 48 H 6.056610 6.863754 4.187422 11.335432 6.923935 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334511 1.550798 0.000000 14 C 4.770539 2.548941 1.561376 0.000000 15 C 5.833731 3.914755 2.551587 1.533543 0.000000 16 C 5.428575 2.964195 2.519224 1.504763 2.480711 17 C 7.208599 4.782166 4.815569 3.914736 4.671666 18 C 6.614050 4.348079 4.261783 3.671086 4.357328 19 C 10.191571 8.873444 8.896762 8.913706 9.279559 20 C 7.281347 5.302256 5.264785 4.932399 5.493775 21 C 8.277423 6.342777 6.506342 6.140933 6.780666 22 C 9.124499 7.407571 7.565822 7.335734 7.895854 23 C 9.087057 7.585166 7.594546 7.532243 7.944895 24 C 8.185695 6.738298 6.562718 6.588089 6.884510 25 C 7.236392 5.551604 5.312932 5.228981 5.574956 26 C 3.240407 2.506116 1.523125 2.533790 3.003027 27 C 3.588907 3.563015 2.532739 3.624581 3.675317 28 C 4.246002 4.693989 3.802758 4.770295 4.680461 29 C 4.593828 5.048864 4.341791 5.120549 5.127301 30 C 4.320999 4.365824 3.838952 4.415236 4.667879 31 C 3.654593 3.092142 2.552579 3.115200 3.633714 32 H 3.127004 4.448762 5.181277 6.588350 7.550831 33 H 1.080608 2.864671 3.525265 4.844729 5.852335 34 H 4.228397 2.612881 1.929933 2.537000 3.130285 35 H 4.925128 2.758450 2.164591 1.092145 2.157143 36 H 8.140420 5.745110 5.875936 4.952005 5.670004 37 H 8.551694 6.507039 6.800608 6.305910 7.054919 38 H 9.971399 8.272073 8.529092 8.267974 8.875478 39 H 8.405955 7.187908 6.900348 7.063032 7.226889 40 H 6.671027 5.059718 4.591092 4.600676 4.800002 41 H 3.845470 3.805524 2.729187 3.872211 3.824281 42 H 5.420326 6.093616 5.424311 6.172687 6.096010 43 H 4.995627 5.041204 4.682369 5.083117 5.380570 44 H 2.757653 1.090408 2.183190 2.830073 4.241088 45 H 3.311298 1.089474 2.177594 2.737743 4.172823 46 H 5.962941 4.191641 2.756443 2.160425 1.090824 47 H 6.804447 4.716023 3.505987 2.174095 1.092175 48 H 5.817938 4.242221 2.819480 2.172520 1.091470 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227678 1.363744 0.000000 19 C 7.734142 6.611647 5.701356 0.000000 20 C 3.594664 2.534811 1.472625 4.228844 0.000000 21 C 4.717838 3.031812 2.501271 3.717826 1.398059 22 C 5.971168 4.407065 3.771529 2.452551 2.418331 23 C 6.316180 5.201801 4.266669 1.434706 2.794142 24 C 5.532164 4.934318 3.760148 2.454301 2.417464 25 C 4.150513 3.753985 2.484057 3.720369 1.397431 26 C 3.861533 6.242022 5.752542 10.273628 6.754814 27 C 4.881602 7.248096 6.571904 10.538436 7.387206 28 C 6.132597 8.535312 7.922261 11.879561 8.767524 29 C 6.571722 8.977682 8.550294 12.907348 9.545169 30 C 5.856536 8.192241 7.943522 12.700851 9.071468 31 C 4.511849 6.830027 6.585498 11.448779 7.735061 32 H 6.708773 7.883391 6.941381 8.596982 6.968294 33 H 5.715844 7.639370 7.176467 11.125322 7.994720 34 H 2.505667 4.245231 3.222508 7.079024 3.802269 35 H 2.120444 4.264710 4.329262 9.791343 5.697330 36 H 3.491109 1.079132 2.201898 6.600783 2.930569 37 H 4.823594 2.746425 2.724126 4.583337 2.156614 38 H 6.860746 5.074131 4.646182 2.668894 3.401941 39 H 6.173060 5.871997 4.629505 2.672212 3.400687 40 H 3.766195 4.018018 2.680112 4.594711 2.145604 41 H 4.912532 7.164000 6.314238 9.796380 6.944124 42 H 7.637147 10.045074 9.628272 13.928192 10.617631 43 H 6.489904 8.735807 8.628753 13.577597 9.831278 44 H 3.389179 5.145260 4.979008 9.790013 6.073084 45 H 2.551504 3.920296 3.492199 8.027715 4.408007 46 H 2.761952 4.796871 4.202245 8.596160 5.104596 47 H 2.690907 4.480885 4.406203 9.457253 5.600425 48 H 3.434351 5.704177 5.410985 10.255219 6.538560 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406328 1.397484 0.000000 24 C 2.780696 2.417879 1.396652 0.000000 25 C 2.407923 2.782531 2.407444 1.384415 0.000000 26 C 8.019428 9.055884 9.010487 7.906686 6.701302 27 C 8.710599 9.615768 9.373392 8.157538 7.076324 28 C 10.091460 10.999018 10.737162 9.503167 8.444351 29 C 10.829597 11.836182 11.702574 10.525969 9.386828 30 C 10.289410 11.394238 11.422273 10.340481 9.114423 31 C 8.930751 10.057805 10.142673 9.109409 7.852634 32 H 7.748571 8.151369 7.826968 7.044547 6.582996 33 H 9.020322 9.952666 9.971102 9.051012 8.020834 34 H 5.125624 6.001306 5.830360 4.707216 3.532694 35 H 6.794506 8.060676 8.386915 7.530289 6.158579 36 H 2.929819 4.248299 5.263261 5.269916 4.273332 37 H 1.084301 2.132836 3.384503 3.864727 3.394565 38 H 2.146707 1.083867 2.151698 3.398585 3.866356 39 H 3.864560 3.398806 2.151044 1.083879 2.146604 40 H 3.387749 3.865442 3.390614 2.142933 1.082932 41 H 8.287156 9.077869 8.702651 7.432984 6.453025 42 H 11.907890 12.903882 12.742992 11.547170 10.429427 43 H 10.999894 12.156947 12.270448 11.237317 9.979042 44 H 7.031627 8.173757 8.474211 7.697797 6.476001 45 H 5.349083 6.434983 6.719207 5.995954 4.816116 46 H 6.457708 7.444862 7.324592 6.168851 4.938839 47 H 6.796278 7.952865 8.107302 7.141761 5.829105 48 H 7.839943 8.942188 8.942966 7.832063 6.550483 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401612 1.384208 0.000000 29 C 2.819035 2.426255 1.383715 0.000000 30 C 2.439835 2.785401 2.380334 1.389171 0.000000 31 C 1.392022 2.375725 2.716026 2.388276 1.381738 32 H 5.611098 5.565248 6.393849 7.183360 7.219579 33 H 3.042773 3.466373 3.851933 3.895604 3.512708 34 H 3.200702 3.615453 4.999270 5.878892 5.635985 35 H 2.748389 4.026710 4.977717 5.028597 4.074113 36 H 7.296498 8.323284 9.605070 10.016843 9.187270 37 H 8.320023 9.150087 10.514270 11.136923 10.472975 38 H 10.033023 10.637636 12.021222 12.827325 12.339104 39 H 8.129628 8.196814 9.492661 10.610087 10.565893 40 H 5.882782 6.142691 7.491829 8.486114 8.306148 41 H 2.144378 1.081201 2.145030 3.400279 3.866459 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867987 3.379517 2.166305 1.083303 44 H 2.716111 3.950515 4.873486 4.922903 3.996112 45 H 3.453907 4.477315 5.691413 6.104958 5.400447 46 H 3.319546 3.663753 4.763778 5.475626 5.252266 47 H 4.012874 4.735689 5.661602 5.993370 5.440162 48 H 2.672650 3.195707 3.950228 4.277155 3.896927 31 32 33 34 35 31 C 0.000000 32 H 6.483926 0.000000 33 H 3.058013 4.158279 0.000000 34 H 4.434147 4.814162 4.817086 0.000000 35 H 2.805568 7.113627 4.799751 3.531281 0.000000 36 H 7.828618 8.693504 8.580074 5.281664 5.211911 37 H 9.094956 8.248365 9.230101 5.663454 6.806635 38 H 10.988987 8.918186 10.804223 7.026519 8.930661 39 H 9.408749 7.054917 9.294791 4.979334 8.067564 40 H 7.100175 6.208607 7.413986 2.736066 5.613550 41 H 3.363486 5.185994 4.004722 3.177897 4.516091 42 H 3.384171 7.961029 4.658026 6.930640 6.036837 43 H 2.129966 8.021337 4.066484 6.552397 4.538960 44 H 2.769758 5.161914 2.731036 3.613371 2.597043 45 H 4.082227 4.579220 3.808975 2.518543 3.043967 46 H 4.256892 7.273181 6.134745 2.689270 3.057137 47 H 4.448001 8.510572 6.798315 3.945982 2.525978 48 H 3.098753 7.810764 5.670001 3.788981 2.475724 36 37 38 39 40 36 H 0.000000 37 H 2.316694 0.000000 38 H 4.714120 2.460133 0.000000 39 H 6.282429 4.948539 4.291514 0.000000 40 H 4.739771 4.288342 4.949276 2.474887 0.000000 41 H 8.239550 8.838556 10.122305 7.367837 5.472351 42 H 11.080170 12.219800 13.899453 11.591210 9.509622 43 H 9.681051 11.097967 13.068801 11.517192 9.215165 44 H 6.043320 7.053038 8.983046 8.205651 6.031942 45 H 4.831164 5.465764 7.258949 6.560881 4.499885 46 H 5.806011 6.889755 8.470735 6.395676 4.056862 47 H 5.370631 6.979091 8.883898 7.560687 5.167539 48 H 6.700211 8.116085 9.932194 8.098401 5.710663 41 42 43 44 45 41 H 0.000000 42 H 4.279981 0.000000 43 H 4.949127 2.532338 0.000000 44 H 4.441460 5.919386 4.469400 0.000000 45 H 4.560383 7.160317 6.041333 1.774010 0.000000 46 H 3.499753 6.436979 6.087589 4.752840 4.375525 47 H 4.900832 6.914253 6.022178 4.939776 4.826477 48 H 3.547595 5.178790 4.598586 4.434782 4.737032 46 47 48 46 H 0.000000 47 H 1.776632 0.000000 48 H 1.771028 1.771515 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338044 0.0735401 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1341288818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0930223650 Hartrees. 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-44707.chk" B after Tr= 0.000052 -0.000010 0.000007 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827039 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000603 0.000000037 -0.000000477 2 9 -0.000000783 0.000000385 0.000000570 3 9 0.000000530 0.000000092 -0.000000030 4 8 -0.000000929 0.000000391 -0.000000085 5 7 -0.000000462 -0.000000125 0.000000974 6 7 0.000000329 -0.000000140 0.000000336 7 7 0.000000878 0.000001182 -0.000000090 8 7 -0.000001372 0.000000124 0.000000995 9 7 -0.000001010 0.000000659 -0.000000358 10 6 -0.000001972 -0.000001162 0.000000987 11 6 -0.000000722 -0.000000334 -0.000000434 12 6 0.000000001 0.000001033 -0.000000241 13 6 0.000001512 -0.000000468 -0.000000724 14 6 0.000001084 0.000000065 -0.000000499 15 6 0.000000615 -0.000000002 0.000001055 16 6 -0.000000554 -0.000000889 -0.000000069 17 6 0.000000388 -0.000001023 -0.000000270 18 6 -0.000000016 -0.000000369 -0.000000488 19 6 0.000001364 -0.000000947 0.000000763 20 6 -0.000001132 0.000000320 0.000000407 21 6 -0.000000615 0.000000581 -0.000000566 22 6 -0.000001251 -0.000000001 0.000000184 23 6 -0.000000135 -0.000000176 0.000000593 24 6 0.000000673 0.000000037 -0.000000949 25 6 0.000000167 -0.000000190 -0.000000546 26 6 0.000000112 -0.000000065 0.000000890 27 6 0.000000527 0.000000008 -0.000000250 28 6 0.000000285 0.000000561 0.000000860 29 6 0.000000260 -0.000000088 -0.000000172 30 6 -0.000000277 -0.000000010 -0.000000346 31 6 0.000001230 -0.000000587 -0.000000380 32 1 -0.000000323 0.000000387 0.000000296 33 1 -0.000000619 0.000000318 -0.000000357 34 1 0.000000233 -0.000000042 -0.000000143 35 1 -0.000000179 -0.000000829 0.000000074 36 1 0.000000171 -0.000000145 -0.000000521 37 1 0.000000205 -0.000000391 -0.000000188 38 1 -0.000000311 -0.000000063 0.000000143 39 1 0.000000194 0.000000196 0.000000131 40 1 0.000000200 0.000000181 0.000000164 41 1 0.000000066 0.000000485 -0.000000144 42 1 0.000000400 0.000000296 0.000000145 43 1 0.000000066 0.000000049 0.000000052 44 1 -0.000000427 -0.000000176 0.000000545 45 1 0.000000231 0.000000362 -0.000000838 46 1 0.000000197 0.000000446 -0.000000311 47 1 -0.000000046 -0.000000226 -0.000000086 48 1 0.000000612 0.000000256 -0.000000603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001972 RMS 0.000000577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001594 RMS 0.000000379 Search for a local minimum. Step number 245 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 DE= 5.46D-12 DEPred=-1.42D-10 R=-3.86D-02 Trust test=-3.86D-02 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 1 1 -1 1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00122 0.00169 0.00213 0.00264 0.00296 Eigenvalues --- 0.00394 0.00549 0.00703 0.00725 0.01026 Eigenvalues --- 0.01050 0.01442 0.01515 0.01592 0.01685 Eigenvalues --- 0.01727 0.01803 0.01844 0.01991 0.02057 Eigenvalues --- 0.02091 0.02157 0.02166 0.02181 0.02277 Eigenvalues --- 0.02319 0.02395 0.02493 0.02623 0.02790 Eigenvalues --- 0.02928 0.03456 0.03481 0.03647 0.04050 Eigenvalues --- 0.04370 0.04578 0.04661 0.04884 0.05314 Eigenvalues --- 0.05367 0.05425 0.05477 0.06323 0.06747 Eigenvalues --- 0.07392 0.07492 0.07914 0.08666 0.10235 Eigenvalues --- 0.11128 0.11678 0.12378 0.13033 0.13464 Eigenvalues --- 0.13717 0.14415 0.14713 0.14771 0.15319 Eigenvalues --- 0.15472 0.15571 0.15743 0.15848 0.16155 Eigenvalues --- 0.16682 0.17219 0.17683 0.18510 0.19341 Eigenvalues --- 0.19529 0.19954 0.20681 0.21062 0.21516 Eigenvalues --- 0.21746 0.22321 0.22367 0.22608 0.23024 Eigenvalues --- 0.23433 0.24079 0.24484 0.24955 0.25568 Eigenvalues --- 0.26484 0.26636 0.27784 0.28221 0.28586 Eigenvalues --- 0.30263 0.31105 0.31754 0.32425 0.32997 Eigenvalues --- 0.33439 0.33646 0.34267 0.34475 0.34852 Eigenvalues --- 0.35153 0.35376 0.35482 0.35540 0.35677 Eigenvalues --- 0.35690 0.35960 0.36246 0.36494 0.36798 Eigenvalues --- 0.36957 0.37376 0.37998 0.39259 0.39969 Eigenvalues --- 0.40089 0.40584 0.40824 0.41586 0.42184 Eigenvalues --- 0.43437 0.44703 0.45527 0.46034 0.46848 Eigenvalues --- 0.47901 0.48203 0.48594 0.49684 0.50640 Eigenvalues --- 0.51342 0.52038 0.52447 0.54526 0.56747 Eigenvalues --- 0.60522 0.62283 1.26767 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.24219000D-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= 1.22455808D-03 Quartic linear search produced a step of -0.55209. Iteration 1 RMS(Cart)= 0.00004307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.25236 0.00000 0.00000 -0.00000 0.00000 3.25236 R3 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R4 2.53436 0.00000 0.00000 -0.00000 0.00000 2.53436 R5 2.65095 -0.00000 -0.00000 0.00000 0.00000 2.65095 R6 1.84004 -0.00000 -0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 -0.00000 0.00000 0.00000 0.00001 2.55415 R8 2.54570 0.00000 -0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 -0.00000 0.00000 -0.00001 -0.00001 2.72666 R10 2.48937 -0.00000 -0.00000 -0.00000 -0.00000 2.48936 R11 2.56826 0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 0.00000 0.00000 -0.00000 0.00000 2.48546 R13 2.45421 -0.00000 -0.00000 -0.00000 -0.00000 2.45420 R14 2.60921 -0.00000 0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 -0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 0.00000 0.00000 2.04181 R17 2.04205 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.93058 -0.00000 0.00000 0.00000 0.00000 2.93059 R19 2.06057 -0.00000 0.00000 -0.00000 0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 -0.00000 -0.00000 2.05880 R21 2.95057 0.00000 0.00000 -0.00000 0.00000 2.95058 R22 2.87829 -0.00000 -0.00000 0.00000 0.00000 2.87829 R23 2.89798 -0.00000 0.00000 -0.00001 -0.00001 2.89797 R24 2.84359 0.00000 -0.00000 -0.00000 -0.00000 2.84359 R25 2.06386 -0.00000 -0.00000 0.00001 0.00000 2.06386 R26 2.06136 -0.00000 -0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 0.00000 -0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 0.00000 -0.00000 0.00000 0.00000 2.06258 R29 2.57710 -0.00000 -0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 -0.00000 -0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 -0.00000 -0.00000 -0.00000 -0.00000 2.78285 R32 2.71120 0.00000 0.00000 0.00000 0.00001 2.71121 R33 2.64195 -0.00000 -0.00000 0.00000 0.00000 2.64195 R34 2.64076 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00001 1.87130 A3 1.91139 0.00000 0.00000 -0.00000 0.00000 1.91139 A4 2.10249 -0.00000 -0.00000 -0.00000 -0.00001 2.10248 A5 2.26615 0.00000 0.00000 0.00000 0.00000 2.26616 A6 1.78736 -0.00000 -0.00000 -0.00000 -0.00000 1.78736 A7 1.78767 -0.00000 -0.00000 0.00000 -0.00000 1.78766 A8 1.96260 0.00000 0.00000 0.00000 0.00000 1.96260 A9 2.00995 0.00000 0.00000 -0.00000 0.00000 2.00995 A10 2.12365 -0.00000 0.00000 0.00000 0.00000 2.12365 A11 2.14957 -0.00000 -0.00000 -0.00000 -0.00000 2.14956 A12 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92836 A13 2.14303 0.00000 0.00000 -0.00000 0.00000 2.14303 A14 2.21180 0.00000 -0.00000 -0.00000 -0.00000 2.21180 A15 1.95292 -0.00000 -0.00000 -0.00001 -0.00001 1.95290 A16 1.91092 0.00000 0.00000 0.00001 0.00002 1.91094 A17 1.85399 0.00000 -0.00000 -0.00000 -0.00001 1.85398 A18 1.92479 0.00000 0.00000 0.00000 0.00001 1.92479 A19 1.91806 0.00000 -0.00000 -0.00000 -0.00001 1.91805 A20 1.90136 -0.00000 0.00000 -0.00000 0.00000 1.90136 A21 1.91807 0.00000 -0.00000 0.00000 0.00000 1.91807 A22 1.92543 -0.00000 -0.00000 -0.00000 -0.00000 1.92542 A23 1.86601 0.00000 0.00000 -0.00000 -0.00000 1.86601 A24 1.91940 0.00000 0.00000 -0.00000 0.00000 1.91941 A25 1.90638 -0.00000 0.00000 0.00000 0.00000 1.90638 A26 1.92782 0.00000 -0.00000 0.00000 -0.00000 1.92782 A27 1.93838 -0.00000 -0.00000 -0.00001 -0.00001 1.93838 A28 1.92828 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88522 0.00000 0.00000 0.00001 0.00001 1.88523 A30 1.91051 -0.00000 -0.00000 0.00000 -0.00000 1.91050 A31 1.90815 0.00000 -0.00000 -0.00000 -0.00001 1.90815 A32 1.89248 -0.00000 0.00000 0.00000 0.00000 1.89249 A33 1.91399 -0.00000 -0.00000 0.00000 0.00000 1.91399 A34 1.93145 -0.00000 0.00000 -0.00001 -0.00000 1.93144 A35 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A36 1.90149 0.00000 0.00000 0.00000 0.00000 1.90149 A37 1.89358 -0.00000 -0.00000 0.00000 -0.00000 1.89358 A38 1.89262 0.00000 0.00000 0.00000 0.00000 1.89263 A39 1.98376 -0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-9.645348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003769 7.875895 6.630640 2 9 0 -2.037100 10.798558 2.859671 3 9 0 2.342615 9.517436 -0.057239 4 8 0 1.068601 8.394199 4.422555 5 7 0 1.132104 11.116325 5.112666 6 7 0 2.111171 10.810151 5.992722 7 7 0 2.805832 12.410434 4.556993 8 7 0 -0.505515 7.375333 6.474946 9 7 0 3.789777 4.383074 12.018193 10 6 0 3.087534 11.612221 5.620275 11 6 0 1.571229 12.065090 4.263099 12 6 0 -0.112817 10.386923 5.120410 13 6 0 -0.073832 9.166340 4.164565 14 6 0 -1.363111 8.304710 4.346921 15 6 0 -1.346661 7.084811 3.417771 16 6 0 -1.492442 7.846135 5.774257 17 6 0 -2.215777 7.205973 8.006276 18 6 0 -0.890229 7.012851 7.750496 19 6 0 3.003142 4.832172 11.298987 20 6 0 0.112339 6.461138 8.677366 21 6 0 -0.129552 6.399305 10.052951 22 6 0 0.812061 5.864678 10.914094 23 6 0 2.024154 5.386705 10.408782 24 6 0 2.280230 5.453803 9.037446 25 6 0 1.330411 5.987086 8.183014 26 6 0 0.038919 9.658084 2.727420 27 6 0 1.155311 9.346528 1.957414 28 6 0 1.257521 9.832318 0.665287 29 6 0 0.283506 10.631400 0.093070 30 6 0 -0.835484 10.950583 0.851873 31 6 0 -0.934504 10.461553 2.140378 32 1 0 4.036699 11.628272 6.136281 33 1 0 0.961943 12.462321 3.463916 34 1 0 0.964668 8.014329 5.313064 35 1 0 -2.224804 8.931000 4.106023 36 1 0 -2.763734 6.974801 8.906735 37 1 0 -1.055258 6.790060 10.460487 38 1 0 0.619997 5.822097 11.979959 39 1 0 3.222461 5.086022 8.647918 40 1 0 1.524353 6.036319 7.118728 41 1 0 1.942341 8.734965 2.376425 42 1 0 0.407609 10.991359 -0.920775 43 1 0 -1.632805 11.571833 0.462161 44 1 0 -0.928415 11.056410 4.845499 45 1 0 -0.262013 10.050270 6.145767 46 1 0 -0.448960 6.493724 3.603899 47 1 0 -2.225177 6.458693 3.588155 48 1 0 -1.343930 7.398725 2.372420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867917 0.000000 3 F 8.718154 5.415860 0.000000 4 O 4.661382 4.227166 4.790963 0.000000 5 N 5.469011 3.901386 5.545240 2.808960 0.000000 6 N 5.931223 5.198490 6.190857 3.064180 1.351597 7 N 7.655947 5.378944 5.465816 4.377920 2.187431 8 N 2.552661 5.209073 7.441094 2.779971 4.304954 9 N 9.347609 12.609102 13.201212 9.010418 10.004310 10 C 7.216990 5.877487 6.097310 3.983251 2.080213 11 C 6.639670 4.073543 5.074534 3.708571 1.347126 12 C 4.116268 2.997207 5.795964 2.419442 1.442884 13 C 4.041201 2.867282 4.877100 1.402824 2.481052 14 C 2.844471 2.980847 5.882153 2.434533 3.836358 15 C 3.700588 3.818389 5.621753 2.925334 5.026932 16 C 1.737351 4.184288 7.176855 2.947272 4.245008 17 C 1.721075 6.279023 9.546835 5.004205 5.905264 18 C 2.542828 6.290235 8.813906 4.101259 5.280765 19 C 8.193943 11.498864 12.302515 7.982218 9.014541 20 C 3.987575 7.568281 9.518844 4.770175 5.951283 21 C 4.706767 8.644966 10.865095 6.092334 6.946112 22 C 6.078942 9.865831 11.664277 6.971683 7.831909 23 C 6.763907 10.137604 11.256196 6.767053 7.853225 24 C 6.291255 9.239624 9.961441 5.604569 6.984716 25 C 4.976202 7.926435 9.021623 4.472559 5.981259 26 C 5.260159 2.372346 3.616783 2.351837 3.001819 27 C 6.426488 3.621318 2.344723 2.644120 3.617780 28 C 7.587597 4.074735 1.341127 4.027523 4.630721 29 C 7.819131 3.614863 2.345941 4.936181 5.113864 30 C 6.895601 2.344833 3.602875 4.786482 4.696086 31 C 5.579421 1.358923 4.057140 3.673515 3.678870 32 H 7.993305 6.950945 6.759085 4.712291 3.121947 33 H 6.840345 3.482453 4.793446 4.180907 2.135190 34 H 4.183738 4.773016 5.744408 0.973709 3.112969 35 H 2.844947 2.253087 6.207896 3.351846 4.130110 36 H 2.459715 7.191391 10.625094 6.067072 6.835550 37 H 4.432094 8.648958 11.384492 6.598534 7.218054 38 H 6.779748 10.724038 12.708936 7.995705 8.686243 39 H 7.114685 9.685032 9.807717 5.782459 7.296037 40 H 4.911839 7.314536 8.017620 3.610631 5.475821 41 H 6.580301 4.508647 2.587508 2.250821 3.716770 42 H 8.852542 4.506168 2.581161 5.977736 6.078068 43 H 7.320495 2.551365 4.504918 5.751494 5.429494 44 H 4.196368 2.288926 6.091380 3.354747 2.078631 45 H 3.532738 3.809107 6.748724 2.735427 2.036500 46 H 4.195070 4.648404 5.508144 2.566125 5.113177 47 H 3.445487 4.404598 6.596175 3.910419 5.940455 48 H 4.595128 3.503821 4.897222 3.318785 5.240252 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344832 6.324224 0.000000 9 N 8.968352 11.003461 7.624351 0.000000 10 C 1.317315 1.359068 5.620648 9.679208 0.000000 11 C 2.204088 1.315250 5.585602 11.138977 2.084753 12 C 2.426143 3.595907 3.325455 9.942628 3.463158 13 C 3.289151 4.355527 2.954982 9.974296 4.253899 14 C 4.588740 5.855014 2.475420 10.038920 5.689402 15 C 5.697818 6.848597 3.184062 10.375435 6.708990 16 C 4.671097 6.386683 1.298709 8.881518 5.931551 17 C 5.980549 8.012522 2.301879 7.754413 7.296103 18 C 5.149530 7.279645 1.380733 6.857947 6.443186 19 C 8.042904 10.145120 6.484575 1.156607 8.844431 20 C 5.487855 7.721819 2.463361 5.385446 6.688142 21 C 6.400145 8.657696 3.727747 4.825816 7.561267 22 C 7.096850 9.339955 4.870741 3.504423 8.138584 23 C 6.994492 9.175359 5.082217 2.591313 7.925757 24 C 6.163554 8.291286 4.244886 3.508568 7.089070 25 C 5.354336 7.522252 2.866243 4.830108 6.426294 26 C 4.035305 4.310288 4.421687 11.323124 4.634794 27 C 4.397678 4.343910 5.201158 11.523696 4.720530 28 C 5.483287 4.918264 6.549596 12.845040 5.573949 29 C 6.178851 5.427126 7.207834 13.912012 6.274916 30 C 5.927126 5.396134 6.671599 13.755432 6.210112 31 C 4.923231 4.860893 5.338283 12.523496 5.441553 32 H 2.097043 2.149641 6.231685 9.335457 1.080479 33 H 3.231912 2.144164 6.090746 12.101510 3.144947 34 H 3.097261 4.825688 1.979829 8.131790 4.188767 35 H 5.088371 6.133281 3.314793 10.929833 6.140264 36 H 6.853180 8.915516 3.342691 7.703683 8.157440 37 H 6.793255 9.019304 4.065623 5.629778 7.990219 38 H 7.934185 10.162897 5.829621 3.481343 8.947617 39 H 6.407081 8.399777 4.884726 3.489232 7.195562 40 H 4.939810 6.988134 2.515507 5.645363 5.981604 41 H 4.172830 4.359996 4.963716 10.738514 4.484711 42 H 7.122598 6.145827 8.282882 14.917285 7.095971 43 H 6.721951 6.096918 7.418557 14.650070 6.992093 44 H 3.258197 3.982615 4.047750 10.873928 4.127596 45 H 2.496566 4.184047 2.706093 9.111504 3.733001 46 H 5.558083 6.819788 3.003888 9.655158 6.539998 47 H 6.597048 7.853211 3.482962 10.561884 7.675497 48 H 6.056578 6.863681 4.187387 11.335345 6.923870 11 12 13 14 15 11 C 0.000000 12 C 2.527298 0.000000 13 C 3.334469 1.550800 0.000000 14 C 4.770517 2.548947 1.561377 0.000000 15 C 5.833681 3.914753 2.551579 1.533539 0.000000 16 C 5.428560 2.964200 2.519227 1.504761 2.480704 17 C 7.208592 4.782165 4.815569 3.914734 4.671661 18 C 6.614063 4.348112 4.261797 3.671081 4.357294 19 C 10.191624 8.873515 8.896784 8.913693 9.279480 20 C 7.281372 5.302303 5.264803 4.932389 5.493722 21 C 8.277449 6.342818 6.506357 6.140930 6.780626 22 C 9.124536 7.407622 7.565839 7.335727 7.895800 23 C 9.087100 7.585229 7.594566 7.532229 7.944822 24 C 8.185731 6.738361 6.562736 6.588067 6.884423 25 C 7.236425 5.551667 5.312954 5.228963 5.574877 26 C 3.240365 2.506119 1.523125 2.533790 3.003023 27 C 3.588837 3.563020 2.532740 3.624579 3.675305 28 C 4.245931 4.693989 3.802758 4.770296 4.680462 29 C 4.593783 5.048860 4.341793 5.120555 5.127316 30 C 4.320979 4.365818 3.838953 4.415245 4.667903 31 C 3.654583 3.092140 2.552580 3.115205 3.633729 32 H 3.127005 4.448755 5.181239 6.588309 7.550755 33 H 1.080610 2.864675 3.525228 4.844719 5.852298 34 H 4.228357 2.612908 1.929938 2.536988 3.130236 35 H 4.925146 2.758475 2.164600 1.092147 2.157137 36 H 8.140412 5.745102 5.875934 4.952001 5.670003 37 H 8.551724 6.507075 6.800627 6.305920 7.054902 38 H 9.971445 8.272126 8.529112 8.267972 8.875430 39 H 8.405985 7.187972 6.900362 7.063002 7.226788 40 H 6.671049 5.059778 4.591112 4.600648 4.799911 41 H 3.845387 3.805535 2.729191 3.872207 3.824257 42 H 5.420282 6.093612 5.424312 6.172694 6.096028 43 H 4.995625 5.041197 4.682370 5.083128 5.380602 44 H 2.757688 1.090408 2.183197 2.830087 4.241100 45 H 3.311301 1.089473 2.177591 2.737744 4.172813 46 H 5.962871 4.191634 2.756437 2.160422 1.090823 47 H 6.804405 4.716021 3.505978 2.174088 1.092175 48 H 5.817885 4.242218 2.819467 2.172517 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432062 0.000000 18 C 2.227676 1.363743 0.000000 19 C 7.734138 6.611657 5.701360 0.000000 20 C 3.594660 2.534811 1.472623 4.228850 0.000000 21 C 4.717839 3.031820 2.501274 3.717833 1.398059 22 C 5.971166 4.407072 3.771531 2.452560 2.418332 23 C 6.316175 5.201807 4.266670 1.434709 2.794145 24 C 5.532152 4.934317 3.760144 2.454302 2.417463 25 C 4.150502 3.753981 2.484051 3.720370 1.397429 26 C 3.861534 6.242020 5.752553 10.273647 6.754828 27 C 4.881605 7.248098 6.571915 10.538448 7.387219 28 C 6.132601 8.535314 7.922272 11.879572 8.767536 29 C 6.571726 8.977683 8.550305 12.907364 9.545183 30 C 5.856539 8.192239 7.943533 12.700874 9.071483 31 C 4.511849 6.830022 6.585508 11.448804 7.735076 32 H 6.708727 7.883341 6.941356 8.597020 6.968284 33 H 5.715843 7.639380 7.176492 11.125377 7.994754 34 H 2.505669 4.245239 3.222526 7.079038 3.802287 35 H 2.120446 4.264712 4.329268 9.791351 5.697335 36 H 3.491107 1.079132 2.201899 6.600803 2.930574 37 H 4.823606 2.746441 2.724137 4.583342 2.156617 38 H 6.860748 5.074139 4.646186 2.668905 3.401943 39 H 6.173043 5.871995 4.629499 2.672210 3.400686 40 H 3.766177 4.018010 2.680103 4.594709 2.145601 41 H 4.912537 7.164006 6.314251 9.796388 6.944138 42 H 7.637152 10.045075 9.628283 13.928208 10.617645 43 H 6.489907 8.735803 8.628763 13.577623 9.831293 44 H 3.389187 5.145258 4.979040 9.790087 6.073129 45 H 2.551507 3.920295 3.492238 8.027794 4.408061 46 H 2.761942 4.796860 4.202199 8.596055 5.104526 47 H 2.690898 4.480882 4.406160 9.457157 5.600361 48 H 3.434346 5.704174 5.410956 10.255137 6.538511 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406330 1.397487 0.000000 24 C 2.780696 2.417880 1.396652 0.000000 25 C 2.407921 2.782530 2.407443 1.384414 0.000000 26 C 8.019441 9.055899 9.010503 7.906699 6.701319 27 C 8.710609 9.615779 9.373404 8.157549 7.076341 28 C 10.091471 10.999029 10.737173 9.503177 8.444367 29 C 10.829611 11.836197 11.702589 10.525981 9.386844 30 C 10.289427 11.394258 11.422293 10.340496 9.114440 31 C 8.930768 10.057824 10.142694 9.109424 7.852651 32 H 7.748551 8.151368 7.826989 7.044574 6.583015 33 H 9.020361 9.952714 9.971149 9.051047 8.020868 34 H 5.125636 6.001318 5.830374 4.707230 3.532717 35 H 6.794521 8.060689 8.386921 7.530283 6.158574 36 H 2.929833 4.248314 5.263276 5.269923 4.273334 37 H 1.084300 2.132832 3.384503 3.864726 3.394565 38 H 2.146707 1.083868 2.151702 3.398587 3.866355 39 H 3.864559 3.398806 2.151044 1.083879 2.146603 40 H 3.387746 3.865439 3.390612 2.142931 1.082931 41 H 8.287165 9.077878 8.702660 7.432994 6.453043 42 H 11.907903 12.903897 12.743007 11.547182 10.429443 43 H 10.999912 12.156969 12.270470 11.237333 9.979059 44 H 7.031669 8.173811 8.474275 7.697859 6.476060 45 H 5.349129 6.435041 6.719278 5.996025 4.816186 46 H 6.457648 7.444785 7.324494 6.168740 4.938738 47 H 6.796231 7.952801 8.107214 7.141657 5.829008 48 H 7.839905 8.942136 8.942893 7.831975 6.550407 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384208 0.000000 29 C 2.819037 2.426256 1.383716 0.000000 30 C 2.439838 2.785404 2.380337 1.389172 0.000000 31 C 1.392024 2.375727 2.716027 2.388277 1.381738 32 H 5.611080 5.565221 6.393829 7.183356 7.219584 33 H 3.042720 3.466281 3.851831 3.895529 3.512672 34 H 3.200703 3.615451 4.999267 5.878893 5.635988 35 H 2.748389 4.026706 4.977713 5.028596 4.074115 36 H 7.296493 8.323285 9.605070 10.016840 9.187262 37 H 8.320042 9.150103 10.514286 11.136943 10.472998 38 H 10.033042 10.637649 12.021235 12.827344 12.339128 39 H 8.129637 8.196820 9.492666 10.610094 10.565903 40 H 5.882796 6.142706 7.491843 8.486127 8.306160 41 H 2.144380 1.081201 2.145030 3.400281 3.866463 42 H 3.901651 3.398308 2.140402 1.082984 2.165462 43 H 3.404188 3.867991 3.379520 2.166308 1.083304 44 H 2.716120 3.950524 4.873488 4.922902 3.996108 45 H 3.453906 4.477316 5.691409 6.104952 5.400439 46 H 3.319550 3.663753 4.763793 5.475654 5.252298 47 H 4.012866 4.735674 5.661598 5.993380 5.440180 48 H 2.672639 3.195680 3.950218 4.277169 3.896956 31 32 33 34 35 31 C 0.000000 32 H 6.483928 0.000000 33 H 3.057995 4.158281 0.000000 34 H 4.434151 4.814109 4.817052 0.000000 35 H 2.805571 7.113624 4.799780 3.531284 0.000000 36 H 7.828608 8.693452 8.580084 5.281673 5.211909 37 H 9.094979 8.248338 9.230149 5.663470 6.806664 38 H 10.989011 8.918189 10.804281 7.026533 8.930680 39 H 9.408760 7.054952 9.294816 4.979344 8.067550 40 H 7.100186 6.208625 7.414005 2.736091 5.613533 41 H 3.363489 5.185950 4.004623 3.177894 4.516087 42 H 3.384172 7.961029 4.657953 6.930640 6.036835 43 H 2.129967 8.021353 4.066475 6.552401 4.538964 44 H 2.769760 5.161928 2.731082 3.613397 2.597079 45 H 4.082222 4.579203 3.808987 2.518570 3.043989 46 H 4.256913 7.273079 6.134688 2.689206 3.057134 47 H 4.448008 8.510498 6.798288 3.945937 2.525963 48 H 3.098772 7.810690 5.669957 3.788929 2.475720 36 37 38 39 40 36 H 0.000000 37 H 2.316714 0.000000 38 H 4.714135 2.460128 0.000000 39 H 6.282436 4.948538 4.291517 0.000000 40 H 4.739769 4.288341 4.949274 2.474885 0.000000 41 H 8.239556 8.838569 10.122315 7.367844 5.472371 42 H 11.080168 12.219820 13.899472 11.591216 9.509635 43 H 9.681040 11.097992 13.068828 11.517203 9.215175 44 H 6.043308 7.053079 8.983103 8.205712 6.031995 45 H 4.831156 5.465804 7.259007 6.560951 4.499951 46 H 5.806005 6.889718 8.470663 6.395552 4.056749 47 H 5.370634 6.979072 8.883841 7.560567 5.167429 48 H 6.700212 8.116073 9.932149 8.098296 5.710573 41 42 43 44 45 41 H 0.000000 42 H 4.279982 0.000000 43 H 4.949131 2.532341 0.000000 44 H 4.441472 5.919384 4.469393 0.000000 45 H 4.560388 7.160311 6.041324 1.774009 0.000000 46 H 3.499739 6.437010 6.087627 4.752847 4.375507 47 H 4.900807 6.914266 6.022205 4.939788 4.826470 48 H 3.547552 5.178807 4.598627 4.434798 4.737023 46 47 48 46 H 0.000000 47 H 1.776632 0.000000 48 H 1.771028 1.771516 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338059 0.0735398 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1351493568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0940427179 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000252 0.000006 0.000022 Rot= 1.000000 0.000001 -0.000003 0.000006 Ang= 0.00 deg. B after Tr= -0.000068 0.000022 -0.000021 Rot= 1.000000 -0.000001 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827039 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001173 0.000000869 -0.000000422 2 9 0.000000272 -0.000000116 -0.000000143 3 9 0.000000473 0.000000261 0.000000130 4 8 -0.000001055 0.000000840 0.000000493 5 7 0.000001833 -0.000000278 0.000002032 6 7 -0.000000704 0.000000125 -0.000001369 7 7 0.000000261 -0.000000389 0.000000581 8 7 0.000001054 0.000000012 -0.000000656 9 7 -0.000000400 0.000000305 -0.000000109 10 6 -0.000001189 0.000000614 0.000000409 11 6 -0.000000570 0.000002174 -0.000000359 12 6 0.000000106 -0.000001826 -0.000000630 13 6 -0.000000501 -0.000001040 -0.000000922 14 6 0.000000248 0.000001987 -0.000001301 15 6 -0.000000183 -0.000001098 -0.000000504 16 6 -0.000002368 -0.000001168 -0.000000429 17 6 -0.000001186 -0.000001883 -0.000000500 18 6 0.000000000 0.000001510 0.000001064 19 6 -0.000001435 0.000000796 -0.000000523 20 6 -0.000001134 -0.000000097 0.000002022 21 6 -0.000000955 -0.000000713 -0.000000741 22 6 0.000001055 -0.000001626 0.000000101 23 6 -0.000000496 -0.000000168 0.000001800 24 6 0.000001350 -0.000000410 0.000000422 25 6 0.000001280 0.000001046 -0.000001431 26 6 -0.000000958 0.000001165 0.000000457 27 6 0.000000310 0.000000352 0.000000216 28 6 -0.000000340 0.000000491 -0.000000272 29 6 -0.000000175 0.000000064 0.000000775 30 6 0.000000129 -0.000000954 -0.000000608 31 6 0.000001803 -0.000000413 0.000000513 32 1 -0.000000668 0.000000380 0.000000377 33 1 0.000000015 -0.000000385 0.000000080 34 1 -0.000000052 0.000000591 0.000000185 35 1 0.000001535 -0.000000606 0.000000812 36 1 0.000000339 -0.000000455 -0.000000015 37 1 -0.000000313 0.000000258 -0.000000540 38 1 0.000000059 0.000000406 -0.000000399 39 1 0.000000017 -0.000000195 -0.000000045 40 1 0.000000101 -0.000000277 -0.000000396 41 1 -0.000000144 0.000000640 -0.000000153 42 1 0.000000453 0.000000268 0.000000410 43 1 0.000000565 -0.000000215 0.000000225 44 1 0.000000212 -0.000000031 -0.000000059 45 1 -0.000000553 -0.000000020 0.000000336 46 1 0.000000415 0.000000025 -0.000000238 47 1 -0.000000126 -0.000000771 -0.000000483 48 1 0.000000443 -0.000000043 -0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002368 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002071 RMS 0.000000519 Search for a local minimum. Step number 246 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 DE= 1.35D-10 DEPred=-9.65D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 2.50D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 1 1 -1 1 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00172 0.00211 0.00259 0.00317 0.00350 Eigenvalues --- 0.00407 0.00649 0.00682 0.00828 0.00976 Eigenvalues --- 0.01391 0.01518 0.01586 0.01663 0.01688 Eigenvalues --- 0.01768 0.01809 0.01988 0.02031 0.02068 Eigenvalues --- 0.02136 0.02165 0.02176 0.02224 0.02301 Eigenvalues --- 0.02374 0.02451 0.02534 0.02624 0.02840 Eigenvalues --- 0.02988 0.03532 0.03589 0.03899 0.04085 Eigenvalues --- 0.04439 0.04568 0.04788 0.04958 0.05272 Eigenvalues --- 0.05444 0.05499 0.05524 0.06287 0.07161 Eigenvalues --- 0.07382 0.07685 0.08029 0.08677 0.10260 Eigenvalues --- 0.11355 0.11689 0.12462 0.13050 0.13526 Eigenvalues --- 0.13722 0.14424 0.14736 0.14803 0.15312 Eigenvalues --- 0.15534 0.15692 0.15754 0.15859 0.16422 Eigenvalues --- 0.16941 0.17165 0.17880 0.19203 0.19473 Eigenvalues --- 0.19588 0.20177 0.20839 0.21207 0.21606 Eigenvalues --- 0.22231 0.22298 0.22528 0.22879 0.23166 Eigenvalues --- 0.23444 0.24073 0.24536 0.25125 0.25633 Eigenvalues --- 0.26627 0.26977 0.28001 0.28543 0.29418 Eigenvalues --- 0.30216 0.31062 0.31774 0.32555 0.33024 Eigenvalues --- 0.33606 0.34158 0.34414 0.34715 0.34838 Eigenvalues --- 0.35170 0.35367 0.35552 0.35604 0.35668 Eigenvalues --- 0.35735 0.36099 0.36452 0.36613 0.36909 Eigenvalues --- 0.37168 0.37320 0.37997 0.39212 0.39883 Eigenvalues --- 0.40452 0.40734 0.40875 0.41573 0.42780 Eigenvalues --- 0.43867 0.44582 0.45623 0.46132 0.46910 Eigenvalues --- 0.47584 0.48381 0.48664 0.50279 0.50366 Eigenvalues --- 0.51351 0.52215 0.52613 0.54633 0.56913 Eigenvalues --- 0.60658 0.61884 1.26402 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-2.60196066D-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= 1.71526593D-03 Quartic linear search produced a step of -0.66163. Iteration 1 RMS(Cart)= 0.00003535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 -0.00000 -0.00001 -0.00001 3.28311 R2 3.25236 0.00000 -0.00000 0.00000 0.00000 3.25236 R3 2.56799 -0.00000 -0.00000 0.00000 0.00000 2.56799 R4 2.53436 0.00000 -0.00000 0.00000 0.00000 2.53437 R5 2.65095 -0.00000 -0.00000 -0.00001 -0.00001 2.65095 R6 1.84004 -0.00000 0.00000 -0.00000 -0.00000 1.84004 R7 2.55415 -0.00000 -0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 0.00000 0.00000 0.00000 0.00001 2.72666 R10 2.48936 -0.00000 0.00000 -0.00000 -0.00000 2.48936 R11 2.56827 -0.00000 -0.00000 0.00000 0.00000 2.56827 R12 2.48546 -0.00000 -0.00000 -0.00000 -0.00000 2.48546 R13 2.45420 0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 0.00000 0.00000 -0.00001 -0.00001 2.60920 R15 2.18567 -0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04205 R18 2.93059 -0.00000 -0.00000 0.00000 0.00000 2.93059 R19 2.06057 -0.00000 -0.00000 0.00000 0.00000 2.06057 R20 2.05880 0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95058 -0.00000 -0.00000 -0.00000 -0.00001 2.95057 R22 2.87829 -0.00000 -0.00000 -0.00000 -0.00000 2.87829 R23 2.89797 0.00000 0.00000 0.00000 0.00000 2.89797 R24 2.84359 0.00000 0.00000 0.00000 0.00000 2.84359 R25 2.06386 -0.00000 -0.00000 -0.00000 -0.00000 2.06386 R26 2.06136 0.00000 0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 0.00000 -0.00000 0.00000 0.00000 2.06258 R29 2.57710 0.00000 0.00000 -0.00000 0.00000 2.57710 R30 2.03926 0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78285 0.00000 0.00000 -0.00001 -0.00000 2.78285 R32 2.71121 -0.00000 -0.00000 0.00000 -0.00000 2.71121 R33 2.64195 -0.00000 -0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 0.00000 0.00000 0.00000 0.00001 2.64076 R35 2.61441 0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64087 -0.00000 -0.00000 0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 -0.00000 0.00000 0.00000 2.04821 R39 2.63929 0.00000 0.00000 0.00000 0.00000 2.63929 R40 2.61616 0.00000 0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 0.00000 0.00000 -0.00000 -0.00000 2.04823 R42 2.04644 0.00000 0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 -0.00000 -0.00000 0.00000 0.00000 2.62958 R44 2.63054 -0.00000 -0.00000 -0.00000 -0.00001 2.63054 R45 2.61577 -0.00000 0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 -0.00000 -0.00000 0.00000 -0.00000 2.61484 R48 2.62516 -0.00000 -0.00000 0.00000 -0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 -0.00000 -0.00000 2.61110 R51 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 0.00000 0.00000 -0.00000 0.00000 1.55983 A2 1.87130 -0.00000 -0.00000 -0.00000 -0.00000 1.87129 A3 1.91139 0.00000 -0.00000 0.00000 0.00000 1.91139 A4 2.10248 -0.00000 0.00001 -0.00001 -0.00000 2.10248 A5 2.26616 -0.00000 -0.00000 0.00001 0.00000 2.26616 A6 1.78736 0.00000 0.00000 0.00000 0.00000 1.78736 A7 1.78766 -0.00000 0.00000 -0.00000 0.00000 1.78767 A8 1.96260 -0.00000 -0.00000 0.00000 0.00000 1.96260 A9 2.00995 0.00000 -0.00000 0.00000 -0.00000 2.00995 A10 2.12365 -0.00000 -0.00000 0.00000 0.00000 2.12365 A11 2.14956 -0.00000 0.00000 -0.00000 -0.00000 2.14956 A12 1.92836 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 0.00000 -0.00000 -0.00001 -0.00001 2.14302 A14 2.21180 0.00000 0.00000 0.00001 0.00001 2.21181 A15 1.95290 0.00000 0.00001 -0.00001 0.00000 1.95291 A16 1.91094 -0.00000 -0.00001 0.00000 -0.00001 1.91093 A17 1.85398 -0.00000 0.00000 -0.00000 0.00000 1.85398 A18 1.92479 -0.00000 -0.00000 0.00001 0.00000 1.92480 A19 1.91805 -0.00000 0.00000 0.00000 0.00001 1.91806 A20 1.90136 0.00000 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1.89263 A39 1.98376 0.00000 0.00000 -0.00000 0.00000 1.98376 A40 2.13780 0.00000 -0.00000 0.00001 0.00000 2.13780 A41 2.16148 -0.00000 0.00000 -0.00001 -0.00000 2.16148 A42 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A43 2.11513 0.00000 0.00000 0.00001 0.00001 2.11514 A44 2.23918 -0.00000 -0.00000 -0.00000 -0.00001 2.23918 A45 1.98987 -0.00000 0.00000 -0.00000 -0.00000 1.98987 A46 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A47 2.21023 -0.00000 -0.00000 0.00000 -0.00000 2.21023 A48 2.11538 -0.00000 -0.00000 -0.00000 -0.00001 2.11537 A49 2.09193 0.00000 0.00000 -0.00000 0.00000 2.09193 A50 2.07588 0.00000 0.00000 0.00000 0.00000 2.07588 A51 2.10804 0.00000 -0.00000 -0.00000 -0.00000 2.10804 A52 2.09622 -0.00000 -0.00000 -0.00000 -0.00000 2.09622 A53 2.07873 0.00000 0.00000 0.00000 0.00001 2.07874 A54 2.09142 0.00000 -0.00000 -0.00000 -0.00000 2.09142 A55 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A56 2.08960 -0.00000 -0.00000 0.00000 0.00000 2.08960 A57 2.09402 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3.07332 0.00000 0.00003 -0.00000 0.00003 3.07335 D10 -0.01112 -0.00000 0.00001 -0.00001 0.00000 -0.01112 D11 3.13156 -0.00000 -0.00001 -0.00002 -0.00002 3.13153 D12 -3.06598 -0.00000 -0.00003 0.00000 -0.00003 -3.06600 D13 0.07670 -0.00000 -0.00004 -0.00001 -0.00005 0.07665 D14 -1.59053 -0.00000 0.00000 -0.00001 -0.00000 -1.59053 D15 2.55319 -0.00000 0.00001 -0.00002 -0.00000 2.55318 D16 0.50263 0.00000 0.00002 -0.00001 0.00001 0.50264 D17 1.45620 0.00000 0.00005 -0.00002 0.00003 1.45622 D18 -0.68328 -0.00000 0.00005 -0.00003 0.00003 -0.68325 D19 -2.73383 0.00000 0.00006 -0.00002 0.00004 -2.73379 D20 -0.00429 -0.00000 -0.00000 -0.00001 -0.00001 -0.00429 D21 3.13074 -0.00000 -0.00000 -0.00001 -0.00001 3.13073 D22 -0.00208 0.00000 0.00000 0.00000 0.00001 -0.00208 D23 -3.13700 0.00000 0.00000 0.00000 0.00001 -3.13699 D24 0.00781 -0.00000 -0.00001 0.00000 -0.00000 0.00781 D25 -3.13492 0.00000 0.00001 0.00001 0.00002 -3.13490 D26 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D27 -3.13028 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0.00000 0.00001 0.00001 -3.13128 D82 0.00515 -0.00000 -0.00001 0.00001 -0.00000 0.00515 D83 0.00935 0.00000 0.00000 0.00000 0.00001 0.00936 D84 -3.13738 -0.00000 -0.00001 0.00000 -0.00001 -3.13739 D85 0.00666 -0.00000 -0.00001 0.00000 -0.00000 0.00666 D86 3.13847 -0.00000 -0.00001 -0.00000 -0.00001 3.13846 D87 -3.11431 0.00000 0.00001 0.00000 0.00001 -3.11430 D88 0.01750 -0.00000 -0.00000 -0.00000 -0.00001 0.01749 D89 3.14112 -0.00000 -0.00000 0.00001 0.00000 3.14113 D90 0.00250 0.00000 -0.00000 0.00000 0.00000 0.00251 D91 0.00925 0.00000 0.00000 0.00001 0.00001 0.00926 D92 -3.12937 0.00000 0.00001 0.00001 0.00001 -3.12936 D93 3.13895 0.00000 0.00001 -0.00001 -0.00000 3.13894 D94 -0.00107 0.00000 0.00001 0.00000 0.00001 -0.00106 D95 -0.00563 0.00000 0.00001 -0.00001 0.00000 -0.00563 D96 3.13754 0.00000 0.00001 0.00000 0.00001 3.13755 D97 -0.00038 -0.00000 -0.00001 0.00000 -0.00001 -0.00038 D98 -3.13678 0.00000 0.00000 0.00001 0.00001 -3.13677 D99 3.13963 -0.00000 -0.00001 -0.00001 -0.00002 3.13961 D100 0.00322 0.00000 0.00000 -0.00000 -0.00000 0.00322 D101 -3.11102 -0.00000 -0.00001 -0.00002 -0.00003 -3.11105 D102 0.01925 -0.00000 -0.00001 -0.00001 -0.00002 0.01923 D103 -0.00132 -0.00000 -0.00000 -0.00001 -0.00001 -0.00133 D104 3.12895 -0.00000 -0.00000 -0.00000 -0.00000 3.12895 D105 -0.02426 0.00000 0.00001 0.00002 0.00003 -0.02423 D106 3.10846 0.00000 0.00001 0.00002 0.00003 3.10849 D107 -3.13342 0.00000 0.00000 0.00001 0.00001 -3.13341 D108 -0.00071 0.00000 0.00001 0.00001 0.00002 -0.00069 D109 -3.14079 -0.00000 -0.00000 0.00000 0.00000 -3.14078 D110 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D111 0.01220 -0.00000 -0.00000 -0.00000 -0.00001 0.01220 D112 -3.12773 -0.00000 -0.00000 -0.00000 -0.00000 -3.12774 D113 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D114 -0.00177 -0.00000 0.00000 -0.00001 -0.00000 -0.00177 D115 -0.00148 -0.00000 -0.00000 0.00000 -0.00000 -0.00148 D116 3.13817 -0.00000 -0.00000 -0.00000 -0.00001 3.13816 D117 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D118 3.14123 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 D119 -3.14017 0.00000 0.00000 0.00001 0.00001 -3.14016 D120 0.00162 -0.00000 -0.00000 0.00000 0.00000 0.00162 D121 3.13451 -0.00000 -0.00000 -0.00001 -0.00001 3.13450 D122 0.00167 -0.00000 -0.00001 -0.00001 -0.00001 0.00165 D123 -0.00728 0.00000 0.00000 -0.00000 -0.00000 -0.00728 D124 -3.14012 -0.00000 -0.00000 -0.00000 -0.00001 -3.14012 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.633989D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003777 7.875859 6.630619 2 9 0 -2.037067 10.798608 2.859697 3 9 0 2.342584 9.517398 -0.057267 4 8 0 1.068587 8.394172 4.422538 5 7 0 1.132121 11.116287 5.112689 6 7 0 2.111180 10.810093 5.992743 7 7 0 2.805842 12.410425 4.557071 8 7 0 -0.505518 7.375330 6.474929 9 7 0 3.789782 4.383135 12.018202 10 6 0 3.087538 11.612184 5.620335 11 6 0 1.571247 12.065082 4.263155 12 6 0 -0.112809 10.386893 5.120421 13 6 0 -0.073836 9.166324 4.164557 14 6 0 -1.363121 8.304705 4.346904 15 6 0 -1.346698 7.084814 3.417740 16 6 0 -1.492454 7.846115 5.774237 17 6 0 -2.215779 7.205935 8.006252 18 6 0 -0.890225 7.012847 7.750477 19 6 0 3.003147 4.832223 11.298994 20 6 0 0.112351 6.461158 8.677350 21 6 0 -0.129549 6.399329 10.052933 22 6 0 0.812067 5.864713 10.914084 23 6 0 2.024164 5.386748 10.408779 24 6 0 2.280250 5.453843 9.037444 25 6 0 1.330434 5.987118 8.183004 26 6 0 0.038923 9.658087 2.727421 27 6 0 1.155302 9.346516 1.957403 28 6 0 1.257503 9.832298 0.665273 29 6 0 0.283493 10.631393 0.093065 30 6 0 -0.835481 10.950594 0.851883 31 6 0 -0.934488 10.461574 2.140391 32 1 0 4.036697 11.628233 6.136355 33 1 0 0.961969 12.462313 3.463968 34 1 0 0.964666 8.014331 5.313060 35 1 0 -2.224804 8.931013 4.106026 36 1 0 -2.763726 6.974758 8.906717 37 1 0 -1.055260 6.790086 10.460457 38 1 0 0.620002 5.822145 11.979950 39 1 0 3.222481 5.086058 8.647922 40 1 0 1.524377 6.036343 7.118719 41 1 0 1.942328 8.734939 2.376401 42 1 0 0.407591 10.991349 -0.920781 43 1 0 -1.632797 11.571856 0.462182 44 1 0 -0.928395 11.056398 4.845517 45 1 0 -0.262017 10.050234 6.145776 46 1 0 -0.448998 6.493719 3.603853 47 1 0 -2.225218 6.458700 3.588128 48 1 0 -1.343971 7.398736 2.372391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867940 0.000000 3 F 8.718144 5.415858 0.000000 4 O 4.661375 4.227159 4.790966 0.000000 5 N 5.469016 3.901364 5.545278 2.808959 0.000000 6 N 5.931223 5.198467 6.190899 3.064183 1.351595 7 N 7.655949 5.378922 5.465925 4.377949 2.187429 8 N 2.552659 5.209066 7.441083 2.779955 4.304917 9 N 9.347600 12.609072 13.201212 9.010407 10.004230 10 C 7.216988 5.877466 6.097397 3.983275 2.080211 11 C 6.639677 4.073521 5.074614 3.708591 1.347127 12 C 4.116271 2.997191 5.795984 2.419437 1.442887 13 C 4.041202 2.867278 4.877103 1.402820 2.481056 14 C 2.844471 2.980861 5.882142 2.434529 3.836358 15 C 3.700574 3.818414 5.621738 2.925344 5.026944 16 C 1.737346 4.184299 7.176848 2.947268 4.245004 17 C 1.721076 6.279033 9.546825 5.004195 5.905251 18 C 2.542828 6.290227 8.813892 4.101241 5.280722 19 C 8.193935 11.498836 12.302514 7.982208 9.014464 20 C 3.987573 7.568260 9.518827 4.770153 5.951215 21 C 4.706757 8.644936 10.865079 6.092313 6.946043 22 C 6.078934 9.865800 11.664267 6.971666 7.831835 23 C 6.763901 10.137576 11.256188 6.767038 7.853147 24 C 6.291256 9.239604 9.961432 5.604553 6.984638 25 C 4.976205 7.926417 9.021606 4.472535 5.981181 26 C 5.260162 2.372344 3.616785 2.351831 3.001821 27 C 6.426485 3.621316 2.344725 2.644120 3.617797 28 C 7.587589 4.074732 1.341129 4.027522 4.630751 29 C 7.819125 3.614860 2.345941 4.936179 5.113894 30 C 6.895599 2.344830 3.602874 4.786476 4.696102 31 C 5.579429 1.358924 4.057138 3.673507 3.678868 32 H 7.993302 6.950925 6.759186 4.712323 3.121945 33 H 6.840349 3.482423 4.793508 4.180908 2.135186 34 H 4.183740 4.773006 5.744413 0.973708 3.112928 35 H 2.844946 2.253107 6.207890 3.351836 4.130101 36 H 2.459722 7.191405 10.625085 6.067060 6.835534 37 H 4.432074 8.648916 11.384468 6.598507 7.217983 38 H 6.779738 10.724001 12.708925 7.995688 8.686166 39 H 7.114688 9.685020 9.807717 5.782451 7.295967 40 H 4.911847 7.314528 8.017604 3.610608 5.475751 41 H 6.580300 4.508646 2.587506 2.250827 3.716789 42 H 8.852534 4.506165 2.581160 5.977734 6.078101 43 H 7.320491 2.551357 4.504917 5.751484 5.429505 44 H 4.196382 2.288905 6.091397 3.354742 2.078628 45 H 3.532737 3.809091 6.748748 2.735434 2.036506 46 H 4.195058 4.648419 5.508118 2.566132 5.113184 47 H 3.445467 4.404635 6.596161 3.910428 5.940465 48 H 4.595118 3.503852 4.897209 3.318801 5.240272 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344791 6.324196 0.000000 9 N 8.968258 11.003363 7.624351 0.000000 10 C 1.317313 1.359069 5.620615 9.679102 0.000000 11 C 2.204087 1.315247 5.585576 11.138895 2.084753 12 C 2.426143 3.595910 3.325420 9.942571 3.463159 13 C 3.289155 4.355549 2.954966 9.974277 4.253917 14 C 4.588739 5.855028 2.475421 10.038922 5.689412 15 C 5.697830 6.848635 3.184083 10.375473 6.709020 16 C 4.671091 6.386686 1.298711 8.881518 5.931551 17 C 5.980530 8.012505 2.301877 7.754400 7.296081 18 C 5.149479 7.279601 1.380730 6.857940 6.443136 19 C 8.042812 10.145027 6.484576 1.156606 8.844329 20 C 5.487774 7.721746 2.463358 5.385441 6.688060 21 C 6.400066 8.657614 3.727740 4.825814 7.561179 22 C 7.096765 9.339865 4.870738 3.504418 8.138487 23 C 6.994399 9.175267 5.082217 2.591311 7.925656 24 C 6.163457 8.291201 4.244891 3.508565 7.088971 25 C 5.354240 7.522172 2.866247 4.830105 6.426200 26 C 4.035306 4.310316 4.421674 11.323104 4.634814 27 C 4.397696 4.343972 5.201147 11.523685 4.720578 28 C 5.483319 4.918352 6.549582 12.845031 5.574016 29 C 6.178881 5.427205 7.207820 13.911998 6.274976 30 C 5.927141 5.396181 6.671584 13.755409 6.210146 31 C 4.923228 4.860908 5.338270 12.523470 5.441562 32 H 2.097043 2.149642 6.231655 9.335339 1.080479 33 H 3.231907 2.144163 6.090714 12.101429 3.144946 34 H 3.097217 4.825670 1.979824 8.131777 4.188741 35 H 5.088360 6.133282 3.314784 10.929821 6.140260 36 H 6.853156 8.915491 3.342687 7.703656 8.157409 37 H 6.793178 9.019218 4.065608 5.629780 7.990132 38 H 7.934096 10.162797 5.829617 3.481339 8.947513 39 H 6.406992 8.399702 4.884736 3.489230 7.195472 40 H 4.939722 6.988069 2.515517 5.645361 5.981524 41 H 4.172854 4.360066 4.963710 10.738512 4.484769 42 H 7.122632 6.145914 8.282867 14.917272 7.096038 43 H 6.721960 6.096952 7.418538 14.650040 6.992119 44 H 3.258192 3.982602 4.047723 10.873871 4.127586 45 H 2.496572 4.184046 2.706057 9.111448 3.733001 46 H 5.558093 6.819825 3.003915 9.655212 6.540028 47 H 6.597056 7.853244 3.482987 10.561930 7.675522 48 H 6.056599 6.863731 4.187406 11.335385 6.923913 11 12 13 14 15 11 C 0.000000 12 C 2.527304 0.000000 13 C 3.334489 1.550801 0.000000 14 C 4.770530 2.548944 1.561375 0.000000 15 C 5.833712 3.914758 2.551587 1.533542 0.000000 16 C 5.428564 2.964194 2.519225 1.504763 2.480706 17 C 7.208581 4.782153 4.815564 3.914735 4.671660 18 C 6.614025 4.348074 4.261780 3.671081 4.357310 19 C 10.191546 8.873460 8.896766 8.913696 9.279519 20 C 7.281309 5.302248 5.264778 4.932388 5.493748 21 C 8.277378 6.342761 6.506330 6.140922 6.780643 22 C 9.124461 7.407565 7.565816 7.335725 7.895826 23 C 9.087022 7.585171 7.594544 7.532231 7.944857 24 C 8.185658 6.738306 6.562717 6.588075 6.884467 25 C 7.236356 5.551610 5.312931 5.228968 5.574917 26 C 3.240389 2.506118 1.523123 2.533790 3.003035 27 C 3.588886 3.563029 2.532741 3.624574 3.675308 28 C 4.246000 4.694004 3.802759 4.770284 4.680450 29 C 4.593846 5.048876 4.341792 5.120543 5.127301 30 C 4.321018 4.365826 3.838949 4.415235 4.667893 31 C 3.654595 3.092137 2.552575 3.115206 3.633738 32 H 3.127004 4.448757 5.181261 6.588323 7.550792 33 H 1.080607 2.864673 3.525232 4.844721 5.852314 34 H 4.228336 2.612874 1.929931 2.537000 3.130278 35 H 4.925148 2.758462 2.164593 1.092145 2.157142 36 H 8.140396 5.745090 5.875930 4.952005 5.670004 37 H 8.551648 6.507013 6.800593 6.305901 7.054903 38 H 9.971362 8.272065 8.529086 8.267967 8.875453 39 H 8.405923 7.187925 6.900351 7.063016 7.226840 40 H 6.670992 5.059729 4.591093 4.600660 4.799959 41 H 3.845438 3.805547 2.729197 3.872206 3.824264 42 H 5.420350 6.093629 5.424311 6.172680 6.096008 43 H 4.995654 5.041199 4.682363 5.083115 5.380588 44 H 2.757680 1.090409 2.183199 2.830090 4.241109 45 H 3.311303 1.089474 2.177599 2.737744 4.172820 46 H 5.962898 4.191635 2.756438 2.160420 1.090823 47 H 6.804434 4.716025 3.505986 2.174095 1.092175 48 H 5.817927 4.242230 2.819480 2.172522 1.091472 16 17 18 19 20 16 C 0.000000 17 C 2.432060 0.000000 18 C 2.227675 1.363744 0.000000 19 C 7.734139 6.611644 5.701354 0.000000 20 C 3.594659 2.534809 1.472622 4.228846 0.000000 21 C 4.717832 3.031810 2.501267 3.717831 1.398058 22 C 5.971163 4.407064 3.771527 2.452555 2.418331 23 C 6.316175 5.201797 4.266665 1.434708 2.794142 24 C 5.532158 4.934314 3.760145 2.454302 2.417465 25 C 4.150508 3.753982 2.484054 3.720369 1.397433 26 C 3.861534 6.242017 5.752538 10.273628 6.754806 27 C 4.881602 7.248092 6.571901 10.538438 7.387200 28 C 6.132593 8.535305 7.922256 11.879564 8.767516 29 C 6.571718 8.977675 8.550289 12.907351 9.545161 30 C 5.856532 8.192233 7.943516 12.700852 9.071458 31 C 4.511850 6.830023 6.585494 11.448779 7.735052 32 H 6.708729 7.883316 6.941306 8.596907 6.968199 33 H 5.715839 7.639367 7.176451 11.125300 7.994690 34 H 2.505678 4.245235 3.222513 7.079026 3.802267 35 H 2.120441 4.264708 4.329259 9.791340 5.697323 36 H 3.491107 1.079132 2.201897 6.600777 2.930565 37 H 4.823588 2.746427 2.724125 4.583343 2.156613 38 H 6.860743 5.074131 4.646181 2.668900 3.401942 39 H 6.173054 5.871992 4.629500 2.672213 3.400687 40 H 3.766189 4.018013 2.680108 4.594710 2.145604 41 H 4.912538 7.164002 6.314242 9.796387 6.944124 42 H 7.637142 10.045066 9.628266 13.928196 10.617623 43 H 6.489897 8.735795 8.628743 13.577596 9.831264 44 H 3.389188 5.145256 4.979011 9.790032 6.073082 45 H 2.551501 3.920279 3.492196 8.027739 4.408003 46 H 2.761945 4.796862 4.202221 8.596108 5.104562 47 H 2.690899 4.480878 4.406181 9.457203 5.600395 48 H 3.434349 5.704175 5.410971 10.255177 6.538535 21 22 23 24 25 21 C 0.000000 22 C 1.383486 0.000000 23 C 2.406330 1.397485 0.000000 24 C 2.780700 2.417882 1.396654 0.000000 25 C 2.407925 2.782533 2.407443 1.384414 0.000000 26 C 8.019414 9.055875 9.010481 7.906680 6.701297 27 C 8.710589 9.615762 9.373389 8.157535 7.076321 28 C 10.091449 10.999012 10.737159 9.503164 8.444347 29 C 10.829586 11.836176 11.702571 10.525966 9.386824 30 C 10.289396 11.394230 11.422268 10.340477 9.114418 31 C 8.930738 10.057796 10.142668 9.109404 7.852629 32 H 7.748459 8.151263 7.826879 7.044467 6.582917 33 H 9.020291 9.952639 9.971072 9.050975 8.020798 34 H 5.125616 6.001301 5.830358 4.707217 3.532698 35 H 6.794499 8.060672 8.386909 7.530279 6.158570 36 H 2.929815 4.248295 5.263255 5.269911 4.273329 37 H 1.084301 2.132839 3.384506 3.864730 3.394568 38 H 2.146710 1.083868 2.151701 3.398589 3.866359 39 H 3.864562 3.398808 2.151045 1.083879 2.146602 40 H 3.387749 3.865442 3.390613 2.142931 1.082931 41 H 8.287152 9.077870 8.702653 7.432986 6.453028 42 H 11.907878 12.903876 12.742990 11.547167 10.429423 43 H 10.999877 12.156935 12.270440 11.237309 9.979034 44 H 7.031616 8.173757 8.474221 7.697810 6.476011 45 H 5.349068 6.434983 6.719220 5.995972 4.816130 46 H 6.457677 7.444824 7.324543 6.168796 4.938790 47 H 6.796254 7.952833 8.107257 7.141710 5.829060 48 H 7.839921 8.942161 8.942928 7.832019 6.550445 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401613 1.384207 0.000000 29 C 2.819037 2.426256 1.383716 0.000000 30 C 2.439836 2.785402 2.380335 1.389172 0.000000 31 C 1.392021 2.375724 2.716024 2.388276 1.381737 32 H 5.611105 5.565276 6.393906 7.183423 7.219623 33 H 3.042729 3.466311 3.851884 3.895585 3.512707 34 H 3.200697 3.615452 4.999268 5.878891 5.635980 35 H 2.748390 4.026704 4.977707 5.028589 4.074110 36 H 7.296492 8.323279 9.605062 10.016835 9.187260 37 H 8.320007 9.150074 10.514255 11.136908 10.472957 38 H 10.033015 10.637630 12.021216 12.827320 12.339096 39 H 8.129626 8.196815 9.492661 10.610088 10.565892 40 H 5.882780 6.142690 7.491826 8.486111 8.306144 41 H 2.144381 1.081200 2.145027 3.400278 3.866459 42 H 3.901652 3.398307 2.140401 1.082983 2.165463 43 H 3.404184 3.867987 3.379518 2.166307 1.083303 44 H 2.716120 3.950531 4.873501 4.922916 3.996116 45 H 3.453910 4.477330 5.691428 6.104968 5.400446 46 H 3.319551 3.663744 4.763770 5.475629 5.252279 47 H 4.012882 4.735679 5.661589 5.993368 5.440176 48 H 2.672660 3.195689 3.950208 4.277153 3.896948 31 32 33 34 35 31 C 0.000000 32 H 6.483941 0.000000 33 H 3.057999 4.158280 0.000000 34 H 4.434141 4.814091 4.817021 0.000000 35 H 2.805576 7.113622 4.799775 3.531283 0.000000 36 H 7.828612 8.693416 8.580069 5.281666 5.211910 37 H 9.094939 8.248246 9.230073 5.663443 6.806629 38 H 10.988979 8.918075 10.804199 7.026514 8.930658 39 H 9.408747 7.054855 9.294753 4.979339 8.067553 40 H 7.100171 6.208544 7.413946 2.736077 5.613537 41 H 3.363486 5.186018 4.004650 3.177903 4.516087 42 H 3.384171 7.961105 4.658014 6.930638 6.036827 43 H 2.129964 8.021382 4.066502 6.552390 4.538956 44 H 2.769757 5.161918 2.731072 3.613371 2.597072 45 H 4.082220 4.579204 3.808984 2.518546 3.043973 46 H 4.256911 7.273118 6.134697 2.689255 3.057134 47 H 4.448025 8.510529 6.798304 3.945978 2.525975 48 H 3.098787 7.810740 5.669984 3.788971 2.475729 36 37 38 39 40 36 H 0.000000 37 H 2.316693 0.000000 38 H 4.714116 2.460136 0.000000 39 H 6.282423 4.948542 4.291518 0.000000 40 H 4.739767 4.288342 4.949277 2.474886 0.000000 41 H 8.239552 8.838550 10.122305 7.367842 5.472356 42 H 11.080161 12.219785 13.899448 11.591210 9.509619 43 H 9.681037 11.097945 13.068789 11.517189 9.215158 44 H 6.043308 7.053018 8.983043 8.205670 6.031956 45 H 4.831138 5.465737 7.258945 6.560908 4.499905 46 H 5.806008 6.889732 8.470701 6.395616 4.056807 47 H 5.370633 6.979078 8.883871 7.560628 5.167487 48 H 6.700215 8.116073 9.932171 8.098349 5.710619 41 42 43 44 45 41 H 0.000000 42 H 4.279978 0.000000 43 H 4.949126 2.532343 0.000000 44 H 4.441481 5.919399 4.469396 0.000000 45 H 4.560409 7.160328 6.041325 1.774006 0.000000 46 H 3.499735 6.436981 6.087606 4.752850 4.375515 47 H 4.900815 6.914249 6.022197 4.939797 4.826473 48 H 3.547565 5.178786 4.598614 4.434811 4.737036 46 47 48 46 H 0.000000 47 H 1.776635 0.000000 48 H 1.771025 1.771519 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338052 0.0735402 0.0655830 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1368041206 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0956975007 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000226 -0.000003 0.000029 Rot= 1.000000 0.000001 -0.000003 0.000005 Ang= 0.00 deg. B after Tr= 0.000025 -0.000010 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827039 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000698 -0.000000844 0.000000893 2 9 -0.000000042 -0.000000931 -0.000000104 3 9 -0.000000418 0.000000487 0.000000982 4 8 0.000001410 -0.000000183 0.000000293 5 7 -0.000000514 -0.000001341 0.000001424 6 7 -0.000001282 -0.000000144 0.000000700 7 7 0.000002371 0.000000380 0.000001471 8 7 0.000000635 0.000000966 -0.000002392 9 7 0.000001438 -0.000000924 0.000001944 10 6 0.000000733 0.000001747 -0.000000880 11 6 -0.000002078 -0.000001271 0.000000523 12 6 0.000000145 0.000000646 -0.000000829 13 6 0.000000405 0.000000930 0.000000800 14 6 -0.000001504 0.000000105 -0.000000501 15 6 0.000000931 0.000000557 -0.000000782 16 6 0.000002025 -0.000000370 -0.000000609 17 6 -0.000000845 0.000000017 0.000000589 18 6 -0.000001526 0.000000368 0.000000464 19 6 -0.000002243 0.000001782 -0.000002457 20 6 0.000000654 -0.000001508 0.000001185 21 6 0.000000951 -0.000000956 0.000000613 22 6 -0.000001428 0.000000546 -0.000000671 23 6 0.000000053 -0.000000537 0.000001520 24 6 -0.000000149 -0.000000382 0.000000630 25 6 -0.000001113 0.000000882 0.000000412 26 6 -0.000000495 0.000000098 -0.000000127 27 6 0.000000231 -0.000000338 -0.000000262 28 6 0.000000739 0.000000804 -0.000000824 29 6 0.000000085 0.000000008 0.000000687 30 6 0.000000951 -0.000000137 -0.000001183 31 6 -0.000000750 0.000000325 0.000000515 32 1 -0.000000817 0.000000043 0.000000029 33 1 -0.000000850 0.000001309 -0.000000718 34 1 0.000000038 -0.000000651 0.000000519 35 1 -0.000000048 -0.000000109 -0.000000473 36 1 -0.000000185 -0.000000377 -0.000000971 37 1 0.000000352 -0.000000424 -0.000000166 38 1 0.000000018 -0.000000166 -0.000000762 39 1 0.000000737 0.000000106 0.000000018 40 1 0.000000257 0.000000082 -0.000000823 41 1 0.000000232 0.000000090 0.000000456 42 1 0.000000232 0.000000165 0.000000193 43 1 0.000000067 0.000000315 -0.000000173 44 1 0.000000219 -0.000000500 -0.000000187 45 1 0.000000327 -0.000000188 -0.000000949 46 1 0.000000330 -0.000000404 -0.000000004 47 1 0.000000317 -0.000000176 -0.000000345 48 1 0.000000103 0.000000100 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002457 RMS 0.000000856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002819 RMS 0.000000513 Search for a local minimum. Step number 247 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 DE= -6.87D-11 DEPred=-2.63D-10 R= 2.61D-01 Trust test= 2.61D-01 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 1 1 -1 1 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00188 0.00213 0.00261 0.00346 0.00390 Eigenvalues --- 0.00603 0.00654 0.00802 0.00886 0.01110 Eigenvalues --- 0.01535 0.01560 0.01637 0.01689 0.01763 Eigenvalues --- 0.01811 0.01960 0.02009 0.02070 0.02137 Eigenvalues --- 0.02160 0.02177 0.02195 0.02232 0.02321 Eigenvalues --- 0.02352 0.02487 0.02573 0.02682 0.02892 Eigenvalues --- 0.03232 0.03637 0.03758 0.03880 0.04099 Eigenvalues --- 0.04472 0.04595 0.04908 0.05003 0.05269 Eigenvalues --- 0.05446 0.05502 0.05757 0.06197 0.07164 Eigenvalues --- 0.07602 0.07790 0.08233 0.08759 0.11118 Eigenvalues --- 0.11474 0.12284 0.12836 0.13156 0.13733 Eigenvalues --- 0.14418 0.14567 0.14795 0.15178 0.15375 Eigenvalues --- 0.15517 0.15708 0.15765 0.16041 0.16703 Eigenvalues --- 0.17077 0.17721 0.18203 0.19167 0.19356 Eigenvalues --- 0.19942 0.20356 0.20993 0.21177 0.21753 Eigenvalues --- 0.22228 0.22387 0.22578 0.22953 0.23221 Eigenvalues --- 0.23712 0.24093 0.24689 0.25241 0.26629 Eigenvalues --- 0.26720 0.27220 0.28165 0.28745 0.30101 Eigenvalues --- 0.30490 0.31222 0.31734 0.32847 0.33170 Eigenvalues --- 0.33757 0.34255 0.34504 0.34839 0.34993 Eigenvalues --- 0.35189 0.35407 0.35526 0.35625 0.35705 Eigenvalues --- 0.36042 0.36252 0.36509 0.36658 0.36943 Eigenvalues --- 0.37367 0.38034 0.38290 0.38916 0.39868 Eigenvalues --- 0.40476 0.41023 0.41169 0.42294 0.42923 Eigenvalues --- 0.44301 0.45147 0.45756 0.46627 0.46981 Eigenvalues --- 0.47617 0.48406 0.48926 0.50348 0.50685 Eigenvalues --- 0.51512 0.52506 0.53150 0.54534 0.57054 Eigenvalues --- 0.60893 0.62521 1.28722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-2.07038690D-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= 1.88201607D-03 Quartic linear search produced a step of -0.43825. Iteration 1 RMS(Cart)= 0.00001750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 0.00000 0.00001 3.28312 R2 3.25236 -0.00000 -0.00000 0.00000 -0.00000 3.25236 R3 2.56799 -0.00000 -0.00000 -0.00000 -0.00000 2.56799 R4 2.53437 -0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 0.00000 0.00000 0.00000 0.00001 2.65095 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55414 -0.00000 0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 0.00000 -0.00000 0.00000 -0.00000 2.54570 R9 2.72666 -0.00000 -0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 0.00000 0.00000 0.00000 0.00000 2.48936 R11 2.56827 -0.00000 -0.00000 0.00000 -0.00000 2.56827 R12 2.48546 0.00000 0.00000 0.00000 0.00001 2.48546 R13 2.45421 -0.00000 -0.00000 0.00000 -0.00000 2.45421 R14 2.60920 0.00000 0.00000 0.00000 0.00001 2.60921 R15 2.18567 0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R17 2.04205 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.93059 -0.00000 -0.00000 -0.00000 -0.00000 2.93059 R19 2.06057 -0.00000 -0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 -0.00000 -0.00000 2.05880 R21 2.95057 0.00000 0.00000 0.00000 0.00000 2.95057 R22 2.87829 0.00000 0.00000 -0.00000 -0.00000 2.87829 R23 2.89797 -0.00000 -0.00000 0.00000 0.00000 2.89797 R24 2.84359 0.00000 -0.00000 0.00000 0.00000 2.84359 R25 2.06386 0.00000 0.00000 -0.00000 -0.00000 2.06385 R26 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 0.00000 -0.00000 0.00000 0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 0.00000 -0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 -0.00000 -0.00000 -0.00000 -0.00000 2.03926 R31 2.78285 0.00000 0.00000 0.00000 0.00000 2.78286 R32 2.71121 -0.00000 0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 -0.00000 -0.00000 -0.00000 -0.00001 2.61440 R36 2.04903 -0.00000 -0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 0.00000 -0.00000 0.00000 0.00000 2.63929 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61617 R41 2.04823 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 0.00000 0.00000 0.00000 0.00000 2.04645 R43 2.62958 -0.00000 -0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 0.00000 0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R46 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R47 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 -0.00000 0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R50 2.61110 0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04715 0.00000 0.00000 -0.00000 0.00000 2.04715 A1 1.55983 0.00000 -0.00000 -0.00000 -0.00000 1.55983 A2 1.87129 0.00000 0.00000 -0.00000 -0.00000 1.87129 A3 1.91139 -0.00000 -0.00000 0.00000 0.00000 1.91139 A4 2.10248 0.00000 0.00000 0.00000 0.00000 2.10248 A5 2.26616 -0.00000 -0.00000 -0.00000 -0.00000 2.26616 A6 1.78736 0.00000 -0.00000 0.00000 0.00000 1.78736 A7 1.78767 -0.00000 -0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 -0.00000 -0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 0.00000 0.00000 -0.00000 0.00000 2.00995 A10 2.12365 -0.00000 -0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 -0.00000 0.00000 0.00000 0.00000 2.14956 A12 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A13 2.14302 0.00000 0.00000 0.00000 0.00001 2.14303 A14 2.21181 -0.00000 -0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 0.00000 -0.00000 0.00001 0.00001 1.95291 A16 1.91093 -0.00000 0.00000 -0.00001 -0.00000 1.91093 A17 1.85398 -0.00000 -0.00000 -0.00000 -0.00000 1.85398 A18 1.92480 0.00000 -0.00000 0.00000 0.00000 1.92480 A19 1.91806 -0.00000 -0.00000 -0.00000 -0.00001 1.91805 A20 1.90135 0.00000 0.00000 0.00000 0.00001 1.90136 A21 1.91807 -0.00000 0.00000 -0.00000 0.00000 1.91807 A22 1.92542 0.00000 -0.00000 0.00000 0.00000 1.92542 A23 1.86601 0.00000 0.00000 0.00000 0.00000 1.86601 A24 1.91940 0.00000 0.00000 0.00000 0.00000 1.91941 A25 1.90638 0.00000 -0.00000 -0.00000 -0.00000 1.90638 A26 1.92782 -0.00000 -0.00000 -0.00000 -0.00000 1.92782 A27 1.93838 -0.00000 -0.00000 -0.00000 -0.00001 1.93838 A28 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92828 A29 1.88523 0.00000 0.00000 -0.00000 0.00000 1.88523 A30 1.91050 0.00000 0.00000 0.00000 0.00000 1.91050 A31 1.90815 -0.00000 -0.00000 0.00001 0.00000 1.90816 A32 1.89248 -0.00000 0.00000 -0.00000 0.00000 1.89248 A33 1.91398 0.00000 0.00000 -0.00000 -0.00000 1.91398 A34 1.93145 0.00000 -0.00000 0.00001 0.00000 1.93145 A35 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.93000 A36 1.90150 -0.00000 -0.00000 0.00000 -0.00000 1.90150 A37 1.89357 0.00000 0.00000 0.00000 0.00000 1.89358 A38 1.89263 0.00000 -0.00000 0.00000 0.00000 1.89263 A39 1.98376 -0.00000 -0.00000 -0.00000 -0.00000 1.98376 A40 2.13780 -0.00000 -0.00000 -0.00000 -0.00000 2.13780 A41 2.16148 0.00000 0.00000 0.00000 0.00000 2.16148 A42 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A43 2.11514 -0.00000 -0.00000 0.00000 -0.00000 2.11514 A44 2.23918 0.00000 0.00000 -0.00000 0.00000 2.23918 A45 1.98987 0.00000 0.00000 -0.00000 -0.00000 1.98987 A46 2.08302 0.00000 -0.00000 0.00000 -0.00000 2.08302 A47 2.21023 -0.00000 0.00000 0.00000 0.00000 2.21023 A48 2.11537 0.00000 0.00000 -0.00000 0.00000 2.11537 A49 2.09193 0.00000 -0.00000 -0.00000 -0.00000 2.09193 A50 2.07588 -0.00000 -0.00000 0.00000 -0.00000 2.07588 A51 2.10804 0.00000 0.00000 0.00000 0.00000 2.10804 A52 2.09622 -0.00000 0.00000 -0.00000 0.00000 2.09622 A53 2.07874 -0.00000 -0.00000 -0.00000 -0.00000 2.07874 A54 2.09142 0.00000 0.00000 0.00000 0.00000 2.09142 A55 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A56 2.08960 -0.00000 -0.00000 -0.00000 -0.00000 2.08959 A57 2.09402 0.00000 0.00000 -0.00000 0.00000 2.09402 A58 2.09750 0.00000 -0.00000 0.00000 0.00000 2.09750 A59 2.09166 -0.00000 -0.00000 0.00000 -0.00000 2.09166 A60 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A61 2.08973 -0.00000 -0.00000 -0.00000 -0.00000 2.08973 A62 2.10055 0.00000 -0.00000 0.00000 0.00000 2.10055 A63 2.10640 -0.00000 0.00000 -0.00000 -0.00000 2.10640 A64 2.08099 0.00000 -0.00000 0.00000 0.00000 2.08100 A65 2.09578 0.00000 -0.00000 -0.00000 -0.00000 2.09578 A66 2.10509 -0.00000 -0.00000 -0.00000 -0.00000 2.10508 A67 2.13234 -0.00000 0.00000 0.00000 0.00000 2.13234 A68 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 A69 2.09118 -0.00000 -0.00000 0.00000 -0.00000 2.09118 A70 2.09001 -0.00000 -0.00000 -0.00000 -0.00000 2.09001 A71 2.10194 0.00000 0.00000 0.00000 0.00000 2.10194 A72 2.07174 -0.00000 -0.00000 -0.00000 -0.00000 2.07174 A73 2.07410 0.00000 0.00000 0.00000 0.00000 2.07411 A74 2.13734 0.00000 0.00000 -0.00000 -0.00000 2.13734 A75 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 A76 2.09257 -0.00000 0.00000 -0.00000 0.00000 2.09257 A77 2.12621 -0.00000 -0.00000 -0.00000 -0.00000 2.12621 A78 2.07805 -0.00000 -0.00000 0.00000 0.00000 2.07805 A79 2.12719 -0.00000 -0.00000 -0.00000 -0.00000 2.12718 A80 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A81 2.07980 -0.00000 -0.00000 -0.00000 -0.00000 2.07980 A82 2.05326 0.00000 0.00000 0.00000 0.00000 2.05327 A83 2.15009 -0.00000 -0.00000 -0.00000 -0.00000 2.15009 A84 3.13951 -0.00000 -0.00000 -0.00001 -0.00001 3.13950 A85 3.14453 0.00000 0.00000 -0.00000 -0.00000 3.14453 D1 -0.00088 -0.00000 0.00001 -0.00001 -0.00000 -0.00089 D2 3.12333 -0.00000 -0.00000 0.00001 0.00000 3.12333 D3 0.00786 0.00000 -0.00001 0.00001 0.00000 0.00786 D4 -3.11158 0.00000 0.00000 0.00000 0.00000 -3.11158 D5 1.15827 0.00000 0.00002 0.00000 0.00002 1.15829 D6 -0.96102 -0.00000 0.00002 -0.00000 0.00002 -0.96100 D7 -3.05788 0.00000 0.00002 -0.00000 0.00002 -3.05785 D8 0.00897 -0.00000 -0.00000 0.00000 0.00000 0.00897 D9 3.07335 -0.00000 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D100 0.00322 0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.11105 0.00000 0.00001 0.00001 0.00002 -3.11102 D102 0.01923 0.00000 0.00001 0.00000 0.00001 0.01925 D103 -0.00133 0.00000 0.00001 0.00001 0.00001 -0.00132 D104 3.12895 0.00000 0.00000 -0.00000 -0.00000 3.12895 D105 -0.02423 -0.00000 -0.00001 -0.00001 -0.00002 -0.02425 D106 3.10849 -0.00000 -0.00001 -0.00000 -0.00002 3.10847 D107 -3.13341 -0.00000 -0.00000 -0.00000 -0.00001 -3.13342 D108 -0.00069 -0.00000 -0.00001 0.00000 -0.00000 -0.00070 D109 -3.14078 -0.00000 -0.00000 -0.00001 -0.00001 -3.14079 D110 0.00246 -0.00000 -0.00000 -0.00001 -0.00001 0.00245 D111 0.01220 0.00000 0.00000 0.00000 0.00000 0.01220 D112 -3.12774 0.00000 0.00000 0.00000 0.00000 -3.12774 D113 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D114 -0.00177 0.00000 0.00000 -0.00000 0.00000 -0.00177 D115 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D116 3.13816 0.00000 0.00000 -0.00000 0.00000 3.13816 D117 -0.00055 0.00000 -0.00000 0.00001 0.00001 -0.00054 D118 3.14123 0.00000 0.00000 -0.00001 -0.00001 3.14122 D119 -3.14016 0.00000 -0.00000 0.00001 0.00001 -3.14015 D120 0.00162 -0.00000 -0.00000 -0.00001 -0.00001 0.00162 D121 3.13450 0.00000 0.00000 -0.00000 -0.00000 3.13450 D122 0.00165 0.00000 0.00001 -0.00001 -0.00001 0.00165 D123 -0.00728 0.00000 0.00000 0.00001 0.00001 -0.00726 D124 -3.14012 0.00000 0.00000 0.00000 0.00001 -3.14011 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.545319D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003775 7.875874 6.630630 2 9 0 -2.037093 10.798562 2.859680 3 9 0 2.342608 9.517448 -0.057246 4 8 0 1.068589 8.394168 4.422535 5 7 0 1.132119 11.116288 5.112678 6 7 0 2.111184 10.810086 5.992722 7 7 0 2.805840 12.410426 4.557056 8 7 0 -0.505515 7.375337 6.474935 9 7 0 3.789775 4.383120 12.018209 10 6 0 3.087542 11.612178 5.620311 11 6 0 1.571238 12.065087 4.263147 12 6 0 -0.112809 10.386894 5.120408 13 6 0 -0.073838 9.166321 4.164552 14 6 0 -1.363124 8.304701 4.346904 15 6 0 -1.346690 7.084807 3.417744 16 6 0 -1.492452 7.846117 5.774242 17 6 0 -2.215776 7.205957 8.006264 18 6 0 -0.890223 7.012865 7.750490 19 6 0 3.003142 4.832207 11.298995 20 6 0 0.112351 6.461162 8.677362 21 6 0 -0.129546 6.399326 10.052944 22 6 0 0.812064 5.864700 10.914090 23 6 0 2.024159 5.386731 10.408783 24 6 0 2.280244 5.453831 9.037448 25 6 0 1.330429 5.987119 8.183011 26 6 0 0.038914 9.658078 2.727414 27 6 0 1.155303 9.346524 1.957404 28 6 0 1.257514 9.832324 0.665281 29 6 0 0.283499 10.631410 0.093072 30 6 0 -0.835489 10.950585 0.851878 31 6 0 -0.934502 10.461555 2.140382 32 1 0 4.036706 11.628215 6.136321 33 1 0 0.961954 12.462334 3.463970 34 1 0 0.964660 8.014316 5.313052 35 1 0 -2.224807 8.931006 4.106024 36 1 0 -2.763723 6.974786 8.906730 37 1 0 -1.055254 6.790083 10.460474 38 1 0 0.620002 5.822126 11.979955 39 1 0 3.222477 5.086049 8.647924 40 1 0 1.524376 6.036352 7.118726 41 1 0 1.942332 8.734956 2.376408 42 1 0 0.407604 10.991380 -0.920769 43 1 0 -1.632805 11.571845 0.462173 44 1 0 -0.928392 11.056400 4.845500 45 1 0 -0.262015 10.050237 6.145761 46 1 0 -0.448989 6.493716 3.603868 47 1 0 -2.225209 6.458690 3.588123 48 1 0 -1.343955 7.398729 2.372396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867919 0.000000 3 F 8.718157 5.415856 0.000000 4 O 4.661380 4.227160 4.790962 0.000000 5 N 5.469010 3.901392 5.545240 2.808962 0.000000 6 N 5.931216 5.198489 6.190847 3.064172 1.351593 7 N 7.655946 5.378959 5.465866 4.377952 2.187431 8 N 2.552661 5.209057 7.441092 2.779959 4.304916 9 N 9.347603 12.609082 13.201222 9.010418 10.004251 10 C 7.216984 5.877495 6.097333 3.983268 2.080212 11 C 6.639671 4.073556 5.074571 3.708599 1.347127 12 C 4.116270 2.997204 5.795956 2.419439 1.442885 13 C 4.041203 2.867276 4.877098 1.402824 2.481058 14 C 2.844474 2.980841 5.882155 2.434533 3.836361 15 C 3.700588 3.818386 5.621763 2.925338 5.026941 16 C 1.737350 4.184284 7.176857 2.947270 4.245003 17 C 1.721076 6.279018 9.546835 5.004200 5.905246 18 C 2.542829 6.290218 8.813903 4.101248 5.280720 19 C 8.193937 11.498843 12.302520 7.982216 9.014483 20 C 3.987577 7.568261 9.518840 4.770164 5.951226 21 C 4.706764 8.644944 10.865090 6.092326 6.946060 22 C 6.078938 9.865810 11.664277 6.971679 7.831857 23 C 6.763904 10.137586 11.256199 6.767050 7.853171 24 C 6.291258 9.239609 9.961443 5.604562 6.984656 25 C 4.976204 7.926414 9.021617 4.472542 5.981191 26 C 5.260162 2.372342 3.616782 2.351835 3.001825 27 C 6.426491 3.621314 2.344722 2.644120 3.617784 28 C 7.587599 4.074732 1.341127 4.027523 4.630727 29 C 7.819131 3.614860 2.345940 4.936179 5.113874 30 C 6.895599 2.344831 3.602872 4.786478 4.696101 31 C 5.579423 1.358922 4.057137 3.673511 3.678878 32 H 7.993296 6.950952 6.759111 4.712307 3.121945 33 H 6.840348 3.482469 4.793488 4.180932 2.135190 34 H 4.183737 4.773006 5.744410 0.973709 3.112944 35 H 2.844947 2.253082 6.207900 3.351840 4.130104 36 H 2.459719 7.191389 10.625094 6.067065 6.835529 37 H 4.432085 8.648929 11.384481 6.598523 7.218002 38 H 6.779744 10.724014 12.708933 7.995701 8.686190 39 H 7.114690 9.685022 9.807725 5.782457 7.295981 40 H 4.911846 7.314518 8.017613 3.610608 5.475750 41 H 6.580304 4.508641 2.587507 2.250821 3.716767 42 H 8.852542 4.506164 2.581160 5.977733 6.078076 43 H 7.320493 2.551363 4.504914 5.751488 5.429506 44 H 4.196385 2.288925 6.091365 3.354744 2.078623 45 H 3.532733 3.809097 6.748720 2.735430 2.036500 46 H 4.195066 4.648396 5.508151 2.566121 5.113177 47 H 3.445493 4.404600 6.596186 3.910425 5.940466 48 H 4.595131 3.503819 4.897232 3.318785 5.240260 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344783 6.324197 0.000000 9 N 8.968280 11.003390 7.624354 0.000000 10 C 1.317315 1.359069 5.620611 9.679128 0.000000 11 C 2.204087 1.315251 5.585577 11.138919 2.084754 12 C 2.426142 3.595909 3.325423 9.942592 3.463159 13 C 3.289147 4.355552 2.954968 9.974289 4.253913 14 C 4.588734 5.855032 2.475424 10.038929 5.689411 15 C 5.697816 6.848632 3.184086 10.375470 6.709009 16 C 4.671085 6.386688 1.298710 8.881520 5.931547 17 C 5.980525 8.012501 2.301879 7.754402 7.296077 18 C 5.149474 7.279601 1.380734 6.857942 6.443133 19 C 8.042832 10.145052 6.484577 1.156607 8.844353 20 C 5.487783 7.721758 2.463363 5.385440 6.688070 21 C 6.400084 8.657633 3.727747 4.825809 7.561198 22 C 7.096789 9.339891 4.870743 3.504415 8.138513 23 C 6.994423 9.175295 5.082221 2.591310 7.925683 24 C 6.163473 8.291224 4.244892 3.508567 7.088991 25 C 5.354246 7.522185 2.866246 4.830108 6.426210 26 C 4.035301 4.310323 4.421676 11.323118 4.634813 27 C 4.397671 4.343957 5.201152 11.523698 4.720553 28 C 5.483284 4.918316 6.549591 12.845044 5.573976 29 C 6.178853 5.427177 7.207825 13.912009 6.274945 30 C 5.927133 5.396180 6.671586 13.755422 6.210140 31 C 4.923230 4.860923 5.338269 12.523483 5.441569 32 H 2.097044 2.149642 6.231645 9.335363 1.080479 33 H 3.231910 2.144166 6.090724 12.101458 3.144948 34 H 3.097224 4.825688 1.979819 8.131789 4.188753 35 H 5.088358 6.133287 3.314787 10.929828 6.140261 36 H 6.853151 8.915486 3.342689 7.703660 8.157406 37 H 6.793199 9.019238 4.065618 5.629771 7.990152 38 H 7.934124 10.162825 5.829622 3.481331 8.947543 39 H 6.407001 8.399720 4.884736 3.489234 7.195485 40 H 4.939713 6.988071 2.515513 5.645365 5.981519 41 H 4.172817 4.360040 4.963713 10.738522 4.484731 42 H 7.122598 6.145876 8.282873 14.917283 7.095998 43 H 6.721957 6.096955 7.418542 14.650055 6.992116 44 H 3.258191 3.982597 4.047728 10.873892 4.127584 45 H 2.496570 4.184043 2.706056 9.111469 3.733000 46 H 5.558071 6.819820 3.003911 9.655200 6.540011 47 H 6.597048 7.853245 3.482998 10.561931 7.675517 48 H 6.056574 6.863720 4.187405 11.335378 6.923891 11 12 13 14 15 11 C 0.000000 12 C 2.527299 0.000000 13 C 3.334493 1.550799 0.000000 14 C 4.770534 2.548946 1.561376 0.000000 15 C 5.833713 3.914755 2.551582 1.533542 0.000000 16 C 5.428564 2.964197 2.519226 1.504765 2.480710 17 C 7.208575 4.782155 4.815566 3.914738 4.671670 18 C 6.614024 4.348078 4.261785 3.671086 4.357319 19 C 10.191568 8.873480 8.896776 8.913701 9.279513 20 C 7.281320 5.302263 5.264789 4.932396 5.493752 21 C 8.277395 6.342783 6.506345 6.140933 6.780649 22 C 9.124483 7.407590 7.565830 7.335733 7.895827 23 C 9.087047 7.585195 7.594558 7.532238 7.944854 24 C 8.185680 6.738325 6.562728 6.588079 6.884461 25 C 7.236368 5.551621 5.312937 5.228970 5.574913 26 C 3.240399 2.506114 1.523123 2.533789 3.003028 27 C 3.588877 3.563014 2.532739 3.624580 3.675313 28 C 4.245974 4.693984 3.802757 4.770296 4.680468 29 C 4.593825 5.048856 4.341789 5.120550 5.127315 30 C 4.321020 4.365818 3.838948 4.415236 4.667894 31 C 3.654611 3.092136 2.552575 3.115200 3.633728 32 H 3.127006 4.448756 5.181252 6.588316 7.550773 33 H 1.080609 2.864673 3.525250 4.844736 5.852331 34 H 4.228355 2.612887 1.929934 2.536995 3.130258 35 H 4.925151 2.758464 2.164594 1.092144 2.157144 36 H 8.140388 5.745091 5.875930 4.952006 5.670014 37 H 8.551666 6.507039 6.800611 6.305916 7.054915 38 H 9.971386 8.272092 8.529101 8.267976 8.875454 39 H 8.405941 7.187939 6.900358 7.063018 7.226832 40 H 6.670995 5.059730 4.591093 4.600658 4.799952 41 H 3.845422 3.805527 2.729190 3.872210 3.824270 42 H 5.420320 6.093607 5.424308 6.172689 6.096028 43 H 4.995656 5.041195 4.682364 5.083118 5.380592 44 H 2.757669 1.090407 2.183197 2.830094 4.241109 45 H 3.311295 1.089472 2.177592 2.737740 4.172813 46 H 5.962897 4.191628 2.756433 2.160419 1.090824 47 H 6.804437 4.716028 3.505985 2.174097 1.092175 48 H 5.817919 4.242219 2.819468 2.172518 1.091470 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227678 1.363743 0.000000 19 C 7.734140 6.611646 5.701355 0.000000 20 C 3.594663 2.534811 1.472624 4.228845 0.000000 21 C 4.717840 3.031816 2.501270 3.717827 1.398057 22 C 5.971168 4.407066 3.771528 2.452553 2.418330 23 C 6.316178 5.201800 4.266668 1.434706 2.794142 24 C 5.532159 4.934316 3.760147 2.454301 2.417465 25 C 4.150506 3.753981 2.484054 3.720369 1.397431 26 C 3.861534 6.242018 5.752542 10.273639 6.754816 27 C 4.881606 7.248097 6.571909 10.538448 7.387212 28 C 6.132602 8.535314 7.922267 11.879573 8.767529 29 C 6.571723 8.977679 8.550295 12.907359 9.545171 30 C 5.856534 8.192233 7.943519 12.700862 9.071468 31 C 4.511846 6.830019 6.585495 11.448790 7.735060 32 H 6.708722 7.883311 6.941299 8.596929 6.968206 33 H 5.715848 7.639366 7.176457 11.125327 7.994707 34 H 2.505671 4.245234 3.222515 7.079035 3.802276 35 H 2.120443 4.264710 4.329263 9.791345 5.697330 36 H 3.491108 1.079132 2.201896 6.600781 2.930567 37 H 4.823600 2.746435 2.724128 4.583337 2.156612 38 H 6.860749 5.074134 4.646182 2.668896 3.401940 39 H 6.173053 5.871995 4.629504 2.672212 3.400689 40 H 3.766183 4.018014 2.680110 4.594710 2.145605 41 H 4.912540 7.164006 6.314248 9.796393 6.944133 42 H 7.637149 10.045072 9.628274 13.928203 10.617634 43 H 6.489901 8.735797 8.628748 13.577608 9.831275 44 H 3.389194 5.145260 4.979016 9.790053 6.073098 45 H 2.551499 3.920279 3.492196 8.027759 4.408017 46 H 2.761942 4.796865 4.202223 8.596092 5.104557 47 H 2.690911 4.480901 4.406200 9.457201 5.600406 48 H 3.434350 5.704183 5.410976 10.255167 6.538536 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406328 1.397485 0.000000 24 C 2.780698 2.417882 1.396654 0.000000 25 C 2.407923 2.782532 2.407444 1.384416 0.000000 26 C 8.019428 9.055889 9.010495 7.906692 6.701305 27 C 8.710602 9.615775 9.373403 8.157547 7.076331 28 C 10.091463 10.999025 10.737173 9.503176 8.444358 29 C 10.829598 11.836188 11.702583 10.525976 9.386832 30 C 10.289409 11.394243 11.422281 10.340486 9.114423 31 C 8.930750 10.057809 10.142681 9.109413 7.852634 32 H 7.748476 8.151288 7.826903 7.044482 6.582921 33 H 9.020311 9.952664 9.971102 9.051003 8.020819 34 H 5.125628 6.001314 5.830371 4.707225 3.532702 35 H 6.794511 8.060681 8.386917 7.530284 6.158571 36 H 2.929821 4.248299 5.263259 5.269914 4.273329 37 H 1.084300 2.132833 3.384502 3.864727 3.394565 38 H 2.146707 1.083867 2.151698 3.398586 3.866356 39 H 3.864562 3.398808 2.151046 1.083880 2.146606 40 H 3.387749 3.865442 3.390615 2.142933 1.082932 41 H 8.287162 9.077879 8.702664 7.432995 6.453036 42 H 11.907891 12.903888 12.743001 11.547177 10.429431 43 H 10.999892 12.156951 12.270455 11.237321 9.979041 44 H 7.031640 8.173782 8.474245 7.697827 6.476022 45 H 5.349092 6.435008 6.719244 5.995989 4.816139 46 H 6.457673 7.444815 7.324531 6.168781 4.938777 47 H 6.796267 7.952839 8.107258 7.141708 5.829060 48 H 7.839924 8.942159 8.942921 7.832009 6.550436 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401612 1.384208 0.000000 29 C 2.819035 2.426254 1.383714 0.000000 30 C 2.439835 2.785400 2.380333 1.389170 0.000000 31 C 1.392021 2.375724 2.716025 2.388275 1.381737 32 H 5.611098 5.565244 6.393857 7.183386 7.219612 33 H 3.042757 3.466324 3.851879 3.895579 3.512722 34 H 3.200700 3.615452 4.999269 5.878890 5.635981 35 H 2.748388 4.026707 4.977715 5.028595 4.074111 36 H 7.296491 8.323283 9.605069 10.016838 9.187258 37 H 8.320024 9.150090 10.514272 11.136924 10.472974 38 H 10.033030 10.637643 12.021229 12.827331 12.339110 39 H 8.129634 8.196823 9.492671 10.610095 10.565899 40 H 5.882781 6.142695 7.491834 8.486115 8.306144 41 H 2.144378 1.081200 2.145029 3.400278 3.866458 42 H 3.901649 3.398306 2.140400 1.082983 2.165460 43 H 3.404184 3.867986 3.379516 2.166305 1.083303 44 H 2.716113 3.950513 4.873476 4.922892 3.996104 45 H 3.453902 4.477313 5.691407 6.104948 5.400435 46 H 3.319549 3.663756 4.763796 5.475650 5.252287 47 H 4.012874 4.735683 5.661605 5.993379 5.440173 48 H 2.672643 3.195687 3.950223 4.277166 3.896946 31 32 33 34 35 31 C 0.000000 32 H 6.483944 0.000000 33 H 3.058030 4.158282 0.000000 34 H 4.434144 4.814095 4.817051 0.000000 35 H 2.805569 7.113620 4.799788 3.531280 0.000000 36 H 7.828606 8.693412 8.580064 5.281666 5.211910 37 H 9.094955 8.248265 9.230093 5.663458 6.806646 38 H 10.988993 8.918105 10.804226 7.026527 8.930669 39 H 9.408754 7.054861 9.294780 4.979343 8.067556 40 H 7.100170 6.208531 7.413960 2.736071 5.613534 41 H 3.363485 5.185971 4.004658 3.177898 4.516089 42 H 3.384170 7.961058 4.657998 6.930637 6.036835 43 H 2.129966 8.021377 4.066513 6.552393 4.538959 44 H 2.769754 5.161917 2.731059 3.613381 2.597078 45 H 4.082215 4.579203 3.808978 2.518554 3.043971 46 H 4.256907 7.273091 6.134716 2.689226 3.057135 47 H 4.448012 8.510516 6.798321 3.945962 2.525978 48 H 3.098771 7.810710 5.669995 3.788945 2.475730 36 37 38 39 40 36 H 0.000000 37 H 2.316701 0.000000 38 H 4.714121 2.460132 0.000000 39 H 6.282428 4.948540 4.291516 0.000000 40 H 4.739769 4.288342 4.949276 2.474888 0.000000 41 H 8.239554 8.838561 10.122314 7.367849 5.472360 42 H 11.080166 12.219800 13.899459 11.591218 9.509624 43 H 9.681036 11.097965 13.068806 11.517197 9.215160 44 H 6.043311 7.053048 8.983073 8.205683 6.031957 45 H 4.831138 5.465764 7.258974 6.560920 4.499903 46 H 5.806011 6.889734 8.470691 6.395600 4.056794 47 H 5.370655 6.979099 8.883878 7.560623 5.167486 48 H 6.700223 8.116082 9.932169 8.098336 5.710608 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949125 2.532338 0.000000 44 H 4.441460 5.919372 4.469388 0.000000 45 H 4.560387 7.160306 6.041318 1.774007 0.000000 46 H 3.499747 6.437008 6.087615 4.752847 4.375502 47 H 4.900820 6.914267 6.022197 4.939804 4.826474 48 H 3.547562 5.178806 4.598617 4.434804 4.737021 46 47 48 46 H 0.000000 47 H 1.776635 0.000000 48 H 1.771027 1.771518 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338059 0.0735401 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1364205066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0953138925 Hartrees. 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-44707.chk" B after Tr= 0.000003 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827039 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000616 -0.000000937 -0.000000303 2 9 -0.000000758 0.000000323 0.000000381 3 9 0.000000759 0.000000138 -0.000000221 4 8 -0.000001071 0.000000638 0.000000712 5 7 0.000000342 -0.000000491 -0.000000350 6 7 0.000000524 0.000000776 0.000000809 7 7 -0.000001055 -0.000000743 0.000001067 8 7 -0.000000234 0.000000224 -0.000000557 9 7 -0.000000072 -0.000000024 0.000000102 10 6 -0.000001024 0.000000348 -0.000000881 11 6 0.000001106 0.000000927 0.000000256 12 6 0.000000334 -0.000000435 0.000000207 13 6 0.000000963 -0.000000833 -0.000000549 14 6 0.000000670 -0.000000529 0.000001016 15 6 0.000000719 0.000000114 0.000000654 16 6 0.000000165 0.000000393 -0.000000338 17 6 -0.000000293 0.000000594 0.000000291 18 6 -0.000000256 -0.000000843 -0.000001126 19 6 -0.000000200 0.000000121 0.000000443 20 6 -0.000000401 -0.000000007 -0.000000438 21 6 -0.000001087 -0.000000500 0.000000028 22 6 0.000000676 -0.000000477 0.000000081 23 6 0.000000040 0.000000112 -0.000000714 24 6 -0.000000303 0.000000522 0.000000317 25 6 0.000001619 -0.000000274 0.000000075 26 6 0.000000275 0.000000156 0.000000498 27 6 0.000000793 0.000000505 -0.000000110 28 6 0.000000415 -0.000000444 0.000000923 29 6 0.000000242 0.000000258 -0.000000748 30 6 -0.000000283 0.000001006 0.000000183 31 6 0.000000166 -0.000000404 -0.000000696 32 1 -0.000000667 0.000000360 0.000000318 33 1 -0.000000230 0.000000165 0.000000179 34 1 0.000000350 0.000000159 -0.000000070 35 1 -0.000000409 -0.000000236 -0.000000438 36 1 -0.000000384 -0.000000542 -0.000000219 37 1 -0.000000437 0.000000083 -0.000000111 38 1 -0.000000441 0.000000004 0.000000235 39 1 -0.000000383 0.000000160 0.000000156 40 1 -0.000000221 -0.000000085 0.000000114 41 1 0.000000282 0.000000188 0.000000037 42 1 0.000000309 0.000000178 -0.000000036 43 1 -0.000000048 -0.000000150 -0.000000023 44 1 -0.000000929 -0.000000121 -0.000000302 45 1 -0.000000617 -0.000000217 0.000000457 46 1 -0.000000096 -0.000000152 -0.000000464 47 1 0.000000294 -0.000000025 -0.000000181 48 1 0.000000243 0.000000017 -0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001619 RMS 0.000000519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001266 RMS 0.000000291 Search for a local minimum. Step number 248 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 248 DE= -7.41D-11 DEPred=-1.55D-10 R= 4.80D-01 Trust test= 4.80D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 1 1 -1 1 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00218 0.00245 0.00308 0.00386 0.00454 Eigenvalues --- 0.00645 0.00716 0.00837 0.01118 0.01482 Eigenvalues --- 0.01546 0.01593 0.01667 0.01703 0.01816 Eigenvalues --- 0.01916 0.01985 0.02030 0.02099 0.02148 Eigenvalues --- 0.02164 0.02185 0.02218 0.02282 0.02322 Eigenvalues --- 0.02403 0.02558 0.02588 0.02720 0.02899 Eigenvalues --- 0.03364 0.03735 0.03860 0.03931 0.04312 Eigenvalues --- 0.04586 0.04651 0.04989 0.05142 0.05348 Eigenvalues --- 0.05452 0.05472 0.05761 0.06462 0.07175 Eigenvalues --- 0.07690 0.07901 0.08262 0.09024 0.11100 Eigenvalues --- 0.11525 0.12271 0.13069 0.13712 0.14010 Eigenvalues --- 0.14317 0.14692 0.14829 0.15236 0.15414 Eigenvalues --- 0.15549 0.15759 0.15806 0.15998 0.16767 Eigenvalues --- 0.17076 0.18038 0.18508 0.19142 0.19773 Eigenvalues --- 0.20196 0.20578 0.21007 0.21106 0.21686 Eigenvalues --- 0.22273 0.22437 0.22729 0.22995 0.23218 Eigenvalues --- 0.23809 0.24234 0.25116 0.25336 0.26432 Eigenvalues --- 0.27295 0.27884 0.28132 0.28819 0.30325 Eigenvalues --- 0.30545 0.30945 0.32010 0.32945 0.33641 Eigenvalues --- 0.33796 0.34181 0.34562 0.34819 0.34947 Eigenvalues --- 0.35380 0.35411 0.35558 0.35646 0.35717 Eigenvalues --- 0.36007 0.36311 0.36516 0.36660 0.37113 Eigenvalues --- 0.37983 0.38150 0.38435 0.39207 0.40236 Eigenvalues --- 0.40521 0.40960 0.41578 0.42669 0.42991 Eigenvalues --- 0.44461 0.45129 0.45803 0.46736 0.47053 Eigenvalues --- 0.48044 0.48765 0.49088 0.50341 0.51035 Eigenvalues --- 0.51458 0.52286 0.53040 0.55024 0.57329 Eigenvalues --- 0.61428 0.63534 1.28843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-8.50964977D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17947741D-03 Quartic linear search produced a step of -0.35278. Iteration 1 RMS(Cart)= 0.00004188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 -0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 -0.00000 0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R4 2.53436 0.00000 0.00000 0.00000 0.00000 2.53436 R5 2.65095 -0.00000 -0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 -0.00000 -0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 0.00000 0.00000 -0.00000 0.00000 2.55414 R8 2.54570 0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 0.00000 0.00000 0.00000 0.00000 2.72666 R10 2.48936 -0.00000 -0.00000 -0.00000 -0.00000 2.48936 R11 2.56827 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R12 2.48546 -0.00000 -0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 -0.00000 0.00000 -0.00000 -0.00000 2.45421 R14 2.60921 0.00000 -0.00000 0.00000 -0.00000 2.60921 R15 2.18567 0.00000 -0.00000 0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 0.00000 -0.00000 0.00000 0.00000 2.04206 R18 2.93059 -0.00000 0.00000 -0.00000 -0.00000 2.93059 R19 2.06057 0.00000 0.00000 0.00000 0.00000 2.06057 R20 2.05880 0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95057 0.00000 -0.00000 0.00000 -0.00000 2.95057 R22 2.87829 0.00000 0.00000 0.00000 0.00000 2.87829 R23 2.89797 -0.00000 -0.00000 0.00000 0.00000 2.89797 R24 2.84359 -0.00000 -0.00000 -0.00000 -0.00000 2.84359 R25 2.06385 0.00000 0.00000 0.00000 0.00000 2.06386 R26 2.06136 -0.00000 -0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 0.00000 0.00000 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 0.00000 0.00000 0.00000 0.00000 2.57710 R30 2.03926 0.00000 0.00000 -0.00000 0.00000 2.03926 R31 2.78286 0.00000 -0.00000 0.00000 0.00000 2.78286 R32 2.71120 0.00000 0.00000 -0.00000 0.00000 2.71120 R33 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R35 2.61440 0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64086 0.00000 0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63929 -0.00000 -0.00000 -0.00000 -0.00000 2.63929 R40 2.61617 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 -0.00000 -0.00000 -0.00000 -0.00000 2.04823 R42 2.04645 -0.00000 -0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63054 0.00000 0.00000 0.00000 0.00000 2.63054 R45 2.61577 -0.00000 -0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R47 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 0.00000 0.00000 0.00000 2.62515 R49 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 0.00000 -0.00000 0.00000 0.00000 2.61111 R51 2.04715 0.00000 -0.00000 0.00000 0.00000 2.04715 A1 1.55983 0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.87129 0.00000 0.00000 0.00000 0.00000 1.87129 A3 1.91139 -0.00000 -0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 0.00000 -0.00000 0.00000 0.00000 2.10248 A5 2.26616 -0.00000 0.00000 -0.00000 -0.00000 2.26616 A6 1.78736 -0.00000 -0.00000 -0.00000 -0.00000 1.78736 A7 1.78766 0.00000 0.00000 0.00000 0.00000 1.78766 A8 1.96260 -0.00000 0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 0.00000 -0.00000 0.00000 0.00000 2.00995 A10 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 -0.00000 -0.00000 0.00000 -0.00000 2.14956 A12 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 0.00000 -0.00000 0.00000 -0.00000 2.14303 A14 2.21180 0.00000 0.00000 0.00000 0.00000 2.21180 A15 1.95291 -0.00000 -0.00000 -0.00000 -0.00000 1.95291 A16 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A17 1.85398 0.00000 0.00000 0.00000 0.00001 1.85398 A18 1.92480 -0.00000 -0.00000 -0.00000 -0.00000 1.92479 A19 1.91805 0.00000 0.00000 0.00000 0.00000 1.91806 A20 1.90136 -0.00000 -0.00000 -0.00000 -0.00000 1.90135 A21 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-9.227530D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003790 7.875804 6.630604 2 9 0 -2.037072 10.798599 2.859710 3 9 0 2.342581 9.517424 -0.057267 4 8 0 1.068585 8.394148 4.422529 5 7 0 1.132149 11.116268 5.112677 6 7 0 2.111229 10.810055 5.992700 7 7 0 2.805863 12.410408 4.557039 8 7 0 -0.505517 7.375335 6.474934 9 7 0 3.789787 4.383204 12.018247 10 6 0 3.087582 11.612147 5.620277 11 6 0 1.571255 12.065079 4.263150 12 6 0 -0.112783 10.386881 5.120422 13 6 0 -0.073832 9.166315 4.164556 14 6 0 -1.363127 8.304713 4.346909 15 6 0 -1.346727 7.084833 3.417729 16 6 0 -1.492455 7.846107 5.774238 17 6 0 -2.215794 7.205884 8.006238 18 6 0 -0.890233 7.012826 7.750476 19 6 0 3.003151 4.832275 11.299027 20 6 0 0.112344 6.461146 8.677357 21 6 0 -0.129576 6.399289 10.052936 22 6 0 0.812042 5.864693 10.914094 23 6 0 2.024163 5.386773 10.408803 24 6 0 2.280268 5.453894 9.037474 25 6 0 1.330450 5.987152 8.183024 26 6 0 0.038920 9.658084 2.727422 27 6 0 1.155299 9.346520 1.957400 28 6 0 1.257500 9.832317 0.665275 29 6 0 0.283490 10.631418 0.093076 30 6 0 -0.835485 10.950610 0.851896 31 6 0 -0.934492 10.461576 2.140400 32 1 0 4.036754 11.628177 6.136271 33 1 0 0.961955 12.462339 3.463991 34 1 0 0.964664 8.014305 5.313050 35 1 0 -2.224806 8.931031 4.106044 36 1 0 -2.763750 6.974678 8.906690 37 1 0 -1.055303 6.790014 10.460452 38 1 0 0.619963 5.822107 11.979956 39 1 0 3.222519 5.086147 8.647962 40 1 0 1.524410 6.036398 7.118743 41 1 0 1.942324 8.734940 2.376393 42 1 0 0.407588 10.991385 -0.920766 43 1 0 -1.632800 11.571879 0.462202 44 1 0 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6.279036 9.546838 5.004207 5.905297 18 C 2.542826 6.290223 8.813906 4.101250 5.280743 19 C 8.193936 11.498824 12.302536 7.982212 9.014441 20 C 3.987574 7.568257 9.518847 4.770164 5.951228 21 C 4.706757 8.644939 10.865106 6.092334 6.946078 22 C 6.078933 9.865799 11.664294 6.971684 7.831855 23 C 6.763903 10.137569 11.256211 6.767046 7.853137 24 C 6.291259 9.239592 9.961449 5.604550 6.984604 25 C 4.976208 7.926405 9.021620 4.472530 5.981153 26 C 5.260175 2.372344 3.616784 2.351836 3.001815 27 C 6.426497 3.621316 2.344724 2.644124 3.617778 28 C 7.587601 4.074733 1.341128 4.027527 4.630726 29 C 7.819136 3.614861 2.345941 4.936184 5.113873 30 C 6.895611 2.344832 3.602874 4.786481 4.696092 31 C 5.579439 1.358924 4.057138 3.673512 3.678866 32 H 7.993368 6.950930 6.759099 4.712312 3.121943 33 H 6.840386 3.482435 4.793527 4.180949 2.135190 34 H 4.183749 4.773007 5.744417 0.973709 3.112937 35 H 2.844947 2.253087 6.207901 3.351840 4.130099 36 H 2.459719 7.191412 10.625097 6.067074 6.835593 37 H 4.432074 8.648925 11.384498 6.598535 7.218042 38 H 6.779736 10.724001 12.708954 7.995709 8.686196 39 H 7.114693 9.685003 9.807728 5.782439 7.295907 40 H 4.911852 7.314511 8.017609 3.610586 5.475696 41 H 6.580310 4.508645 2.587506 2.250829 3.716767 42 H 8.852544 4.506166 2.581160 5.977739 6.078077 43 H 7.320503 2.551361 4.504917 5.751490 5.429497 44 H 4.196428 2.288919 6.091380 3.354741 2.078626 45 H 3.532796 3.809100 6.748730 2.735426 2.036506 46 H 4.195035 4.648392 5.508130 2.566139 5.113191 47 H 3.445427 4.404594 6.596176 3.910432 5.940465 48 H 4.595093 3.503806 4.897226 3.318805 5.240261 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344791 6.324201 0.000000 9 N 8.968232 11.003352 7.624356 0.000000 10 C 1.317314 1.359067 5.620620 9.679087 0.000000 11 C 2.204088 1.315249 5.585577 11.138879 2.084752 12 C 2.426144 3.595909 3.325411 9.942545 3.463159 13 C 3.289146 4.355551 2.954963 9.974275 4.253910 14 C 4.588738 5.855030 2.475425 10.038934 5.689411 15 C 5.697826 6.848634 3.184105 10.375524 6.709016 16 C 4.671108 6.386701 1.298710 8.881522 5.931568 17 C 5.980595 8.012559 2.301881 7.754402 7.296147 18 C 5.149514 7.279633 1.380734 6.857943 6.443176 19 C 8.042790 10.145020 6.484580 1.156607 8.844319 20 C 5.487799 7.721774 2.463364 5.385441 6.688093 21 C 6.400123 8.657670 3.727746 4.825811 7.561247 22 C 7.096803 9.339907 4.870743 3.504416 8.138538 23 C 6.994393 9.175274 5.082223 2.591310 7.925662 24 C 6.163414 8.291178 4.244896 3.508566 7.088939 25 C 5.354206 7.522156 2.866251 4.830106 6.426177 26 C 4.035288 4.310309 4.421675 11.323110 4.634794 27 C 4.397657 4.343949 5.201153 11.523701 4.720535 28 C 5.483273 4.918313 6.549590 12.845049 5.573961 29 C 6.178843 5.427166 7.207823 13.912009 6.274928 30 C 5.927120 5.396157 6.671584 13.755413 6.210117 31 C 4.923218 4.860900 5.338267 12.523470 5.441548 32 H 2.097042 2.149640 6.231660 9.335324 1.080478 33 H 3.231910 2.144166 6.090719 12.101420 3.144946 34 H 3.097217 4.825691 1.979820 8.131782 4.188751 35 H 5.088360 6.133278 3.314783 10.929823 6.140257 36 H 6.853238 8.915561 3.342690 7.703660 8.157494 37 H 6.793266 9.019298 4.065614 5.629775 7.990229 38 H 7.934149 10.162852 5.829621 3.481335 8.947581 39 H 6.406911 8.399647 4.884740 3.489232 7.195398 40 H 4.939648 6.988022 2.515521 5.645364 5.981461 41 H 4.172805 4.360043 4.963717 10.738532 4.484720 42 H 7.122590 6.145868 8.282872 14.917285 7.095982 43 H 6.721945 6.096929 7.418537 14.650041 6.992093 44 H 3.258196 3.982597 4.047709 10.873838 4.127586 45 H 2.496581 4.184048 2.706041 9.111412 3.733008 46 H 5.558095 6.819837 3.003947 9.655278 6.540033 47 H 6.597057 7.853244 3.483016 10.561993 7.675522 48 H 6.056583 6.863719 4.187425 11.335438 6.923895 11 12 13 14 15 11 C 0.000000 12 C 2.527301 0.000000 13 C 3.334496 1.550799 0.000000 14 C 4.770531 2.548943 1.561376 0.000000 15 C 5.833713 3.914755 2.551584 1.533542 0.000000 16 C 5.428575 2.964203 2.519229 1.504763 2.480708 17 C 7.208622 4.782189 4.815580 3.914736 4.671653 18 C 6.614048 4.348087 4.261789 3.671085 4.357323 19 C 10.191533 8.873436 8.896763 8.913706 9.279564 20 C 7.281327 5.302252 5.264787 4.932397 5.493775 21 C 8.277417 6.342781 6.506347 6.140931 6.780663 22 C 9.124486 7.407572 7.565827 7.335733 7.895854 23 C 9.087021 7.585157 7.594547 7.532242 7.944899 24 C 8.185636 6.738275 6.562711 6.588087 6.884518 25 C 7.236339 5.551583 5.312925 5.228979 5.574963 26 C 3.240391 2.506114 1.523124 2.533790 3.003026 27 C 3.588881 3.563017 2.532741 3.624581 3.675313 28 C 4.245983 4.693991 3.802758 4.770292 4.680456 29 C 4.593826 5.048865 4.341792 5.120547 5.127299 30 C 4.321006 4.365822 3.838951 4.415234 4.667880 31 C 3.654594 3.092138 2.552576 3.115200 3.633718 32 H 3.127004 4.448756 5.181249 6.588319 7.550783 33 H 1.080609 2.864673 3.525254 4.844730 5.852326 34 H 4.228359 2.612876 1.929933 2.537002 3.130285 35 H 4.925142 2.758460 2.164596 1.092145 2.157139 36 H 8.140450 5.745136 5.875948 4.952004 5.669989 37 H 8.551706 6.507052 6.800617 6.305908 7.054913 38 H 9.971397 8.272079 8.529100 8.267973 8.875476 39 H 8.405876 7.187877 6.900336 7.063029 7.226901 40 H 6.670952 5.059683 4.591076 4.600672 4.800015 41 H 3.845435 3.805531 2.729194 3.872214 3.824277 42 H 5.420325 6.093617 5.424311 6.172685 6.096008 43 H 4.995640 5.041198 4.682365 5.083114 5.380573 44 H 2.757668 1.090408 2.183195 2.830083 4.241097 45 H 3.311299 1.089473 2.177594 2.737742 4.172820 46 H 5.962912 4.191638 2.756440 2.160423 1.090823 47 H 6.804434 4.716024 3.505985 2.174095 1.092176 48 H 5.817918 4.242219 2.819474 2.172520 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611646 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228846 0.000000 21 C 4.717836 3.031810 2.501270 3.717829 1.398058 22 C 5.971166 4.407064 3.771529 2.452553 2.418331 23 C 6.316179 5.201800 4.266669 1.434707 2.794143 24 C 5.532163 4.934318 3.760148 2.454301 2.417465 25 C 4.150513 3.753985 2.484057 3.720369 1.397432 26 C 3.861536 6.242029 5.752546 10.273632 6.754816 27 C 4.881607 7.248106 6.571914 10.538452 7.387217 28 C 6.132600 8.535318 7.922269 11.879579 8.767533 29 C 6.571722 8.977685 8.550298 12.907360 9.545174 30 C 5.856535 8.192243 7.943522 12.700854 9.071467 31 C 4.511849 6.830031 6.585498 11.448778 7.735058 32 H 6.708746 7.883389 6.941349 8.596899 6.968237 33 H 5.715852 7.639399 7.176471 11.125293 7.994707 34 H 2.505677 4.245247 3.222522 7.079030 3.802278 35 H 2.120441 4.264707 4.329258 9.791340 5.697325 36 H 3.491108 1.079132 2.201897 6.600781 2.930567 37 H 4.823592 2.746426 2.724127 4.583339 2.156613 38 H 6.860745 5.074130 4.646182 2.668898 3.401941 39 H 6.173059 5.871997 4.629505 2.672212 3.400688 40 H 3.766194 4.018018 2.680112 4.594710 2.145605 41 H 4.912543 7.164015 6.314255 9.796404 6.944143 42 H 7.637147 10.045076 9.628276 13.928206 10.617637 43 H 6.489900 8.735804 8.628749 13.577595 9.831272 44 H 3.389192 5.145286 4.979016 9.790002 6.073079 45 H 2.551511 3.920325 3.492208 8.027704 4.408001 46 H 2.761949 4.796858 4.202242 8.596169 5.104599 47 H 2.690902 4.480865 4.406196 9.457261 5.600427 48 H 3.434349 5.704167 5.410982 10.255224 6.538561 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396653 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019432 9.055890 9.010489 7.906682 6.701298 27 C 8.710613 9.615785 9.373406 8.157545 7.076329 28 C 10.091473 10.999034 10.737177 9.503176 8.444357 29 C 10.829605 11.836193 11.702584 10.525974 9.386831 30 C 10.289410 11.394241 11.422274 10.340478 9.114419 31 C 8.930750 10.057804 10.142670 9.109401 7.852626 32 H 7.748538 8.151326 7.826888 7.044430 6.582890 33 H 9.020322 9.952660 9.971075 9.050964 8.020792 34 H 5.125637 6.001318 5.830365 4.707212 3.532690 35 H 6.794500 8.060671 8.386911 7.530284 6.158574 36 H 2.929816 4.248297 5.263259 5.269915 4.273332 37 H 1.084300 2.132836 3.384504 3.864728 3.394567 38 H 2.146708 1.083868 2.151700 3.398587 3.866357 39 H 3.864561 3.398807 2.151045 1.083879 2.146603 40 H 3.387749 3.865442 3.390614 2.142933 1.082932 41 H 8.287179 9.077896 8.702674 7.432998 6.453037 42 H 11.907898 12.903894 12.743003 11.547176 10.429431 43 H 10.999888 12.156943 12.270444 11.237310 9.979034 44 H 7.031627 8.173755 8.474200 7.697775 6.475981 45 H 5.349086 6.434984 6.719196 5.995928 4.816091 46 H 6.457708 7.444865 7.324600 6.168863 4.938850 47 H 6.796273 7.952864 8.107309 7.141776 5.829119 48 H 7.839941 8.942189 8.942971 7.832070 6.550490 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819037 2.426256 1.383716 0.000000 30 C 2.439837 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375724 2.716025 2.388276 1.381738 32 H 5.611078 5.565223 6.393838 7.183365 7.219587 33 H 3.042757 3.466341 3.851905 3.895594 3.512714 34 H 3.200701 3.615457 4.999273 5.878895 5.635985 35 H 2.748393 4.026712 4.977717 5.028596 4.074112 36 H 7.296505 8.323293 9.605075 10.016846 9.187271 37 H 8.320031 9.150103 10.514284 11.136931 10.472976 38 H 10.033032 10.637655 12.021241 12.827338 12.339108 39 H 8.129620 8.196817 9.492667 10.610090 10.565888 40 H 5.882771 6.142687 7.491828 8.486111 8.306140 41 H 2.144380 1.081201 2.145028 3.400279 3.866460 42 H 3.901651 3.398307 2.140401 1.082983 2.165462 43 H 3.404185 3.867988 3.379519 2.166307 1.083303 44 H 2.716114 3.950519 4.873487 4.922905 3.996111 45 H 3.453904 4.477317 5.691414 6.104957 5.400442 46 H 3.319545 3.663751 4.763776 5.475627 5.252268 47 H 4.012873 4.735684 5.661595 5.993364 5.440160 48 H 2.672645 3.195695 3.950216 4.277148 3.896927 31 32 33 34 35 31 C 0.000000 32 H 6.483921 0.000000 33 H 3.058015 4.158280 0.000000 34 H 4.434145 4.814095 4.817056 0.000000 35 H 2.805572 7.113618 4.799772 3.531285 0.000000 36 H 7.828622 8.693511 8.580109 5.281680 5.211908 37 H 9.094956 8.248358 9.230117 5.663471 6.806629 38 H 10.988988 8.918159 10.804226 7.026534 8.930655 39 H 9.408738 7.054767 9.294725 4.979323 8.067559 40 H 7.100162 6.208471 7.413924 2.736047 5.613544 41 H 3.363486 5.185956 4.004684 3.177906 4.516096 42 H 3.384171 7.961038 4.658017 6.930643 6.036835 43 H 2.129966 8.021351 4.066498 6.552395 4.538958 44 H 2.769757 5.161919 2.731054 3.613370 2.597064 45 H 4.082220 4.579211 3.808978 2.518539 3.043972 46 H 4.256895 7.273117 6.134725 2.689269 3.057134 47 H 4.448002 8.510526 6.798311 3.945986 2.525970 48 H 3.098757 7.810717 5.669989 3.788978 2.475723 36 37 38 39 40 36 H 0.000000 37 H 2.316693 0.000000 38 H 4.714117 2.460133 0.000000 39 H 6.282429 4.948540 4.291517 0.000000 40 H 4.739772 4.288342 4.949276 2.474887 0.000000 41 H 8.239565 8.838581 10.122334 7.367847 5.472354 42 H 11.080172 12.219808 13.899466 11.591214 9.509621 43 H 9.681048 11.097961 13.068798 11.517184 9.215154 44 H 6.043348 7.053047 8.983047 8.205620 6.031912 45 H 4.831195 5.465778 7.258954 6.560846 4.499846 46 H 5.805997 6.889752 8.470737 6.395694 4.056880 47 H 5.370609 6.979081 8.883894 7.560708 5.167562 48 H 6.700200 8.116081 9.932194 8.098411 5.710673 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532342 0.000000 44 H 4.441467 5.919387 4.469395 0.000000 45 H 4.560391 7.160316 6.041324 1.774007 0.000000 46 H 3.499751 6.436980 6.087593 4.752846 4.375520 47 H 4.900829 6.914248 6.022177 4.939787 4.826476 48 H 3.547581 5.178784 4.598590 4.434791 4.737027 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338055 0.0735403 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1357937625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0946871512 Hartrees. 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-44707.chk" B after Tr= 0.000041 -0.000021 0.000020 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827039 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000496 -0.000000071 -0.000000064 2 9 0.000000183 -0.000000370 -0.000000270 3 9 0.000000079 0.000000444 0.000000452 4 8 0.000000576 -0.000000094 -0.000000287 5 7 -0.000000941 -0.000000111 0.000000245 6 7 -0.000000534 -0.000000119 0.000000295 7 7 0.000000117 0.000000732 0.000000228 8 7 0.000000078 0.000000094 -0.000000127 9 7 0.000000171 -0.000000011 0.000000484 10 6 0.000000472 0.000000451 0.000000638 11 6 -0.000000788 -0.000000318 0.000000114 12 6 0.000000009 0.000000405 0.000000031 13 6 -0.000000267 0.000000198 0.000000255 14 6 -0.000000092 -0.000000223 -0.000000655 15 6 0.000000219 0.000000111 -0.000000374 16 6 0.000000375 -0.000000485 -0.000000398 17 6 0.000000027 -0.000000476 -0.000000322 18 6 0.000000094 -0.000000006 0.000000099 19 6 -0.000000609 0.000000241 -0.000000345 20 6 0.000000186 -0.000000320 0.000000161 21 6 0.000000287 -0.000000268 -0.000000126 22 6 -0.000000566 0.000000140 -0.000000189 23 6 -0.000000106 -0.000000066 0.000000379 24 6 -0.000000077 -0.000000065 0.000000150 25 6 -0.000000721 0.000000236 0.000000115 26 6 0.000000052 -0.000000074 0.000000034 27 6 0.000000084 -0.000000001 0.000000019 28 6 0.000000242 0.000000458 -0.000000278 29 6 0.000000294 0.000000083 0.000000382 30 6 0.000000513 -0.000000191 -0.000000259 31 6 -0.000000275 0.000000251 0.000000191 32 1 -0.000000277 0.000000285 0.000000344 33 1 -0.000000095 0.000000160 0.000000102 34 1 0.000000009 -0.000000078 0.000000199 35 1 0.000000170 -0.000000059 -0.000000222 36 1 -0.000000176 -0.000000292 -0.000000278 37 1 -0.000000186 -0.000000344 -0.000000142 38 1 -0.000000204 -0.000000184 -0.000000226 39 1 0.000000282 0.000000108 0.000000069 40 1 0.000000164 0.000000036 -0.000000182 41 1 0.000000224 0.000000194 0.000000254 42 1 0.000000264 0.000000132 0.000000166 43 1 0.000000163 -0.000000018 -0.000000074 44 1 -0.000000073 -0.000000154 -0.000000068 45 1 0.000000013 -0.000000026 -0.000000294 46 1 0.000000409 -0.000000088 -0.000000050 47 1 0.000000408 -0.000000170 -0.000000286 48 1 0.000000319 -0.000000076 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000941 RMS 0.000000293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000746 RMS 0.000000155 Search for a local minimum. Step number 249 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 248 249 DE= -1.06D-10 DEPred=-9.23D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 1 1 -1 1 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00000 0.00166 0.00279 0.00312 0.00439 Eigenvalues --- 0.00591 0.00791 0.00896 0.01048 0.01391 Eigenvalues --- 0.01539 0.01586 0.01696 0.01731 0.01808 Eigenvalues --- 0.01909 0.01985 0.02027 0.02098 0.02138 Eigenvalues --- 0.02150 0.02179 0.02249 0.02275 0.02306 Eigenvalues --- 0.02409 0.02497 0.02590 0.02717 0.02814 Eigenvalues --- 0.03244 0.03657 0.03702 0.04051 0.04357 Eigenvalues --- 0.04552 0.04754 0.04970 0.05264 0.05360 Eigenvalues --- 0.05442 0.05544 0.05690 0.06442 0.07108 Eigenvalues --- 0.07610 0.07964 0.08257 0.08926 0.10940 Eigenvalues --- 0.11456 0.12324 0.12882 0.13475 0.13984 Eigenvalues --- 0.14214 0.14640 0.14854 0.15076 0.15389 Eigenvalues --- 0.15620 0.15752 0.15769 0.15969 0.16657 Eigenvalues --- 0.17027 0.17474 0.18211 0.18862 0.19595 Eigenvalues --- 0.20124 0.21009 0.21151 0.21428 0.21746 Eigenvalues --- 0.22319 0.22414 0.22576 0.22926 0.23199 Eigenvalues --- 0.23825 0.24236 0.24820 0.25120 0.26521 Eigenvalues --- 0.27019 0.27931 0.28578 0.29094 0.29930 Eigenvalues --- 0.30546 0.30720 0.31571 0.32719 0.33239 Eigenvalues --- 0.33642 0.34170 0.34531 0.34785 0.34969 Eigenvalues --- 0.35353 0.35473 0.35537 0.35615 0.35676 Eigenvalues --- 0.35926 0.36126 0.36383 0.36531 0.36753 Eigenvalues --- 0.37551 0.37708 0.38484 0.39272 0.40216 Eigenvalues --- 0.40393 0.41165 0.42026 0.42411 0.42926 Eigenvalues --- 0.43707 0.45035 0.45402 0.46341 0.46847 Eigenvalues --- 0.47794 0.48287 0.48940 0.49812 0.50350 Eigenvalues --- 0.51418 0.52735 0.53392 0.54105 0.56826 Eigenvalues --- 0.61197 0.64660 1.28713 Eigenvalue 1 is 3.00D-06 Eigenvector: D76 D75 D74 D73 D56 1 0.42764 0.42695 0.35839 0.35770 0.14898 D62 D54 D59 D55 D60 1 0.13695 0.13601 0.13416 0.13223 0.12398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-2.43441463D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.15702. Iteration 1 RMS(Cart)= 0.00046907 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.25236 0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 -0.00000 -0.00000 0.00000 0.00000 2.56800 R4 2.53436 -0.00000 -0.00000 0.00001 0.00001 2.53437 R5 2.65095 0.00000 0.00000 -0.00002 -0.00002 2.65093 R6 1.84004 0.00000 0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 0.00000 -0.00000 -0.00001 -0.00001 2.55413 R8 2.54570 -0.00000 -0.00000 -0.00001 -0.00001 2.54570 R9 2.72666 -0.00000 -0.00000 0.00000 0.00000 2.72666 R10 2.48936 0.00000 0.00000 -0.00001 -0.00001 2.48936 R11 2.56826 0.00000 0.00000 -0.00004 -0.00004 2.56823 R12 2.48546 0.00000 0.00000 0.00002 0.00002 2.48548 R13 2.45421 0.00000 0.00000 -0.00001 -0.00001 2.45420 R14 2.60921 0.00000 0.00000 0.00003 0.00003 2.60924 R15 2.18567 0.00000 0.00000 -0.00001 -0.00001 2.18566 R16 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04180 R17 2.04206 0.00000 -0.00000 0.00002 0.00002 2.04208 R18 2.93059 0.00000 0.00000 -0.00002 -0.00002 2.93056 R19 2.06057 -0.00000 -0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 0.00001 0.00001 2.05881 R21 2.95057 -0.00000 0.00000 0.00001 0.00001 2.95058 R22 2.87829 -0.00000 -0.00000 0.00002 0.00002 2.87831 R23 2.89797 -0.00000 -0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 0.00000 0.00000 -0.00001 -0.00001 2.84358 R25 2.06386 -0.00000 -0.00000 -0.00001 -0.00001 2.06385 R26 2.06136 0.00000 0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 0.00000 0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 0.00000 0.00000 2.06258 R29 2.57710 0.00000 -0.00000 0.00002 0.00002 2.57712 R30 2.03926 0.00000 -0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 0.00000 -0.00000 0.00004 0.00004 2.78290 R32 2.71120 -0.00000 -0.00000 -0.00003 -0.00003 2.71118 R33 2.64195 -0.00000 -0.00000 0.00000 0.00000 2.64195 R34 2.64076 -0.00000 -0.00000 0.00003 0.00003 2.64079 R35 2.61441 -0.00000 -0.00000 0.00001 0.00001 2.61441 R36 2.04903 -0.00000 -0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 -0.00000 0.00000 -0.00002 -0.00002 2.64084 R38 2.04821 -0.00000 -0.00000 -0.00001 -0.00001 2.04821 R39 2.63929 0.00000 0.00000 0.00000 0.00000 2.63929 R40 2.61616 0.00000 0.00000 0.00001 0.00001 2.61617 R41 2.04823 0.00000 0.00000 -0.00000 -0.00000 2.04823 R42 2.04644 0.00000 0.00000 0.00002 0.00002 2.04646 R43 2.62958 -0.00000 -0.00000 0.00001 0.00001 2.62959 R44 2.63054 -0.00000 -0.00000 -0.00001 -0.00001 2.63053 R45 2.61577 -0.00000 0.00000 0.00001 0.00001 2.61578 R46 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04318 R47 2.61484 -0.00000 -0.00000 0.00001 0.00001 2.61485 R48 2.62515 -0.00000 -0.00000 0.00001 0.00001 2.62517 R49 2.04654 -0.00000 -0.00000 0.00000 0.00000 2.04655 R50 2.61111 0.00000 -0.00000 0.00001 0.00001 2.61111 R51 2.04715 -0.00000 -0.00000 0.00000 0.00000 2.04715 A1 1.55984 -0.00000 -0.00000 0.00001 0.00001 1.55985 A2 1.87129 0.00000 -0.00000 0.00004 0.00004 1.87133 A3 1.91139 -0.00000 0.00000 0.00001 0.00001 1.91140 A4 2.10248 0.00000 -0.00000 0.00001 0.00001 2.10249 A5 2.26616 0.00000 0.00000 -0.00003 -0.00003 2.26613 A6 1.78736 0.00000 0.00000 0.00000 0.00000 1.78736 A7 1.78766 0.00000 -0.00000 0.00002 0.00002 1.78768 A8 1.96260 0.00000 0.00000 -0.00002 -0.00002 1.96258 A9 2.00995 -0.00000 -0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 0.00000 0.00000 -0.00002 -0.00002 2.12363 A11 2.14956 0.00000 0.00000 0.00002 0.00002 2.14959 A12 1.92835 0.00000 0.00000 -0.00003 -0.00003 1.92833 A13 2.14303 0.00000 0.00000 0.00002 0.00002 2.14304 A14 2.21180 -0.00000 -0.00000 0.00001 0.00001 2.21182 A15 1.95291 0.00000 0.00000 0.00000 0.00000 1.95291 A16 1.91093 -0.00000 -0.00000 0.00002 0.00002 1.91095 A17 1.85398 -0.00000 -0.00000 -0.00000 -0.00001 1.85398 A18 1.92479 -0.00000 0.00000 -0.00001 -0.00001 1.92479 A19 1.91806 -0.00000 -0.00000 0.00001 0.00001 1.91807 A20 1.90135 0.00000 0.00000 -0.00002 -0.00002 1.90133 A21 1.91807 0.00000 0.00000 -0.00000 -0.00000 1.91807 A22 1.92542 0.00000 -0.00000 -0.00001 -0.00001 1.92541 A23 1.86601 -0.00000 -0.00000 0.00002 0.00002 1.86604 A24 1.91940 -0.00000 0.00000 -0.00002 -0.00002 1.91938 A25 1.90637 0.00000 0.00000 0.00001 0.00001 1.90638 A26 1.92782 -0.00000 -0.00000 0.00001 0.00001 1.92783 A27 1.93838 0.00000 -0.00000 -0.00002 -0.00002 1.93836 A28 1.92829 -0.00000 -0.00000 -0.00003 -0.00003 1.92826 A29 1.88523 -0.00000 -0.00000 0.00003 0.00003 1.88526 A30 1.91050 0.00000 0.00000 0.00004 0.00004 1.91054 A31 1.90815 0.00000 0.00000 -0.00002 -0.00002 1.90813 A32 1.89248 0.00000 0.00000 -0.00000 -0.00000 1.89247 A33 1.91399 -0.00000 -0.00000 0.00002 0.00002 1.91400 A34 1.93145 0.00000 0.00000 -0.00000 -0.00000 1.93145 A35 1.93000 -0.00000 -0.00000 -0.00001 -0.00001 1.92999 A36 1.90150 -0.00000 0.00000 -0.00000 -0.00000 1.90149 A37 1.89358 0.00000 0.00000 0.00001 0.00001 1.89359 A38 1.89263 0.00000 0.00000 -0.00001 -0.00001 1.89261 A39 1.98376 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0.00000 2.09402 A58 2.09750 0.00000 -0.00000 -0.00001 -0.00001 2.09749 A59 2.09166 -0.00000 -0.00000 0.00001 0.00001 2.09167 A60 2.09290 -0.00000 -0.00000 0.00000 0.00000 2.09290 A61 2.08973 0.00000 -0.00000 0.00000 0.00000 2.08974 A62 2.10055 0.00000 0.00000 -0.00000 -0.00000 2.10055 A63 2.10640 -0.00000 0.00000 -0.00002 -0.00002 2.10638 A64 2.08099 0.00000 0.00000 -0.00001 -0.00001 2.08098 A65 2.09578 -0.00000 -0.00000 0.00003 0.00003 2.09581 A66 2.10508 -0.00000 -0.00000 0.00000 0.00000 2.10509 A67 2.13234 0.00000 -0.00000 0.00000 0.00000 2.13234 A68 2.04530 0.00000 0.00000 -0.00000 -0.00000 2.04530 A69 2.09118 -0.00000 -0.00000 0.00000 0.00000 2.09118 A70 2.09001 -0.00000 -0.00000 -0.00000 -0.00000 2.09001 A71 2.10194 0.00000 0.00000 -0.00000 -0.00000 2.10194 A72 2.07174 -0.00000 -0.00000 -0.00000 -0.00000 2.07173 A73 2.07411 0.00000 0.00000 0.00001 0.00001 2.07411 A74 2.13734 0.00000 -0.00000 -0.00001 -0.00001 2.13734 A75 2.06441 0.00000 0.00000 -0.00000 -0.00000 2.06441 A76 2.09257 -0.00000 0.00000 0.00001 0.00001 2.09258 A77 2.12621 -0.00000 -0.00000 -0.00001 -0.00001 2.12620 A78 2.07805 0.00000 0.00000 -0.00000 -0.00000 2.07804 A79 2.12719 -0.00000 -0.00000 -0.00000 -0.00000 2.12718 A80 2.07795 -0.00000 0.00000 0.00001 0.00001 2.07796 A81 2.07980 0.00000 -0.00000 -0.00001 -0.00001 2.07978 A82 2.05327 0.00000 0.00000 0.00000 0.00000 2.05327 A83 2.15009 -0.00000 -0.00000 0.00001 0.00001 2.15010 A84 3.13950 -0.00000 -0.00000 0.00000 0.00000 3.13951 A85 3.14453 -0.00000 -0.00000 0.00003 0.00003 3.14456 D1 -0.00088 -0.00000 -0.00000 0.00005 0.00005 -0.00082 D2 3.12333 0.00000 0.00000 -0.00001 -0.00001 3.12332 D3 0.00786 -0.00000 0.00000 -0.00005 -0.00005 0.00781 D4 -3.11158 0.00000 -0.00000 0.00008 0.00008 -3.11149 D5 1.15827 -0.00000 0.00000 0.00008 0.00008 1.15835 D6 -0.96101 0.00000 0.00000 0.00012 0.00012 -0.96090 D7 -3.05788 0.00000 0.00000 0.00010 0.00010 -3.05777 D8 0.00897 0.00000 0.00000 -0.00003 -0.00003 0.00894 D9 3.07334 0.00000 -0.00000 -0.00009 -0.00009 3.07325 D10 -0.01111 -0.00000 -0.00000 0.00004 0.00004 -0.01107 D11 3.13155 -0.00000 -0.00000 0.00001 0.00001 3.13156 D12 -3.06600 -0.00000 0.00000 0.00010 0.00011 -3.06589 D13 0.07666 -0.00000 0.00000 0.00008 0.00008 0.07674 D14 -1.59051 -0.00000 -0.00000 -0.00004 -0.00004 -1.59055 D15 2.55321 -0.00000 -0.00000 -0.00004 -0.00004 2.55316 D16 0.50266 -0.00000 -0.00000 -0.00003 -0.00003 0.50263 D17 1.45625 -0.00000 -0.00000 -0.00011 -0.00011 1.45614 D18 -0.68322 -0.00000 -0.00000 -0.00011 -0.00011 -0.68334 D19 -2.73377 0.00000 -0.00000 -0.00010 -0.00010 -2.73387 D20 -0.00429 -0.00000 -0.00000 0.00002 0.00002 -0.00427 D21 3.13073 0.00000 0.00000 0.00001 0.00001 3.13074 D22 -0.00208 -0.00000 0.00000 0.00001 0.00001 -0.00207 D23 -3.13699 -0.00000 -0.00000 0.00002 0.00002 -3.13697 D24 0.00781 0.00000 0.00000 -0.00003 -0.00003 0.00778 D25 -3.13491 -0.00000 0.00000 0.00000 0.00000 -3.13491 D26 -0.00636 0.00000 0.00000 -0.00005 -0.00005 -0.00641 D27 -3.13029 -0.00000 -0.00000 0.00002 0.00001 -3.13028 D28 0.01278 -0.00000 0.00000 0.00001 0.00001 0.01279 D29 -3.13988 -0.00000 -0.00000 -0.00009 -0.00009 -3.13997 D30 0.88829 -0.00000 -0.00000 -0.00005 -0.00005 0.88824 D31 3.01118 0.00000 -0.00000 -0.00008 -0.00009 3.01109 D32 -1.15368 -0.00000 -0.00000 -0.00008 -0.00009 -1.15376 D33 3.01985 -0.00000 -0.00000 -0.00003 -0.00003 3.01981 D34 -1.14045 0.00000 -0.00000 -0.00006 -0.00007 -1.14052 D35 0.97788 -0.00000 -0.00000 -0.00006 -0.00007 0.97781 D36 -1.16693 -0.00000 -0.00000 -0.00005 -0.00006 -1.16698 D37 0.95596 0.00000 -0.00000 -0.00009 -0.00009 0.95587 D38 3.07429 -0.00000 -0.00000 -0.00009 -0.00009 3.07420 D39 -1.01743 0.00000 0.00000 -0.00013 -0.00013 -1.01756 D40 1.10609 0.00000 0.00000 -0.00012 -0.00011 1.10597 D41 -3.10976 0.00000 0.00000 -0.00012 -0.00012 -3.10988 D42 -3.13593 -0.00000 0.00000 -0.00011 -0.00010 -3.13603 D43 -1.01240 -0.00000 0.00000 -0.00009 -0.00009 -1.01249 D44 1.05493 -0.00000 0.00000 -0.00009 -0.00009 1.05484 D45 1.04181 -0.00000 0.00000 -0.00011 -0.00010 1.04170 D46 -3.11786 0.00000 0.00000 -0.00009 -0.00009 -3.11795 D47 -1.05052 -0.00000 0.00000 -0.00009 -0.00009 -1.05061 D48 -0.03146 -0.00000 -0.00000 -0.00011 -0.00011 -0.03156 D49 -3.13954 -0.00000 0.00000 -0.00012 -0.00012 -3.13967 D50 2.04319 0.00000 -0.00000 -0.00009 -0.00009 2.04310 D51 -1.06490 0.00000 0.00000 -0.00011 -0.00011 -1.06501 D52 -2.12678 -0.00000 -0.00000 -0.00011 -0.00011 -2.12689 D53 1.04832 -0.00000 0.00000 -0.00013 -0.00013 1.04819 D54 0.99091 -0.00000 0.00000 -0.00021 -0.00021 0.99069 D55 3.08910 -0.00000 0.00000 -0.00021 -0.00021 3.08889 D56 -1.09656 -0.00000 0.00000 -0.00024 -0.00023 -1.09679 D57 -1.14297 0.00000 0.00000 -0.00019 -0.00019 -1.14316 D58 0.95522 0.00000 0.00000 -0.00019 -0.00018 0.95503 D59 3.05275 0.00000 0.00000 -0.00021 -0.00021 3.05254 D60 3.06954 -0.00000 0.00000 -0.00020 -0.00020 3.06934 D61 -1.11545 -0.00000 0.00000 -0.00019 -0.00019 -1.11564 D62 0.98208 -0.00000 0.00000 -0.00022 -0.00022 0.98186 D63 2.39222 -0.00000 -0.00001 -0.00003 -0.00003 2.39219 D64 -0.76855 -0.00000 -0.00001 -0.00009 -0.00010 -0.76865 D65 -1.75106 -0.00000 -0.00001 -0.00004 -0.00005 -1.75111 D66 1.37136 -0.00000 -0.00001 -0.00011 -0.00012 1.37124 D67 0.32931 -0.00000 -0.00001 -0.00005 -0.00005 0.32926 D68 -2.83146 0.00000 -0.00000 -0.00011 -0.00012 -2.83158 D69 -0.01316 0.00000 -0.00000 0.00003 0.00003 -0.01313 D70 3.14045 0.00000 0.00000 0.00014 0.00014 3.14059 D71 3.10428 0.00000 0.00000 -0.00011 -0.00011 3.10417 D72 -0.02530 0.00000 0.00000 -0.00000 -0.00000 -0.02530 D73 2.85369 -0.00000 0.00000 -0.00057 -0.00057 2.85312 D74 -0.28886 -0.00000 0.00000 -0.00057 -0.00057 -0.28944 D75 -0.30050 -0.00000 -0.00000 -0.00068 -0.00068 -0.30118 D76 2.84013 -0.00000 -0.00000 -0.00068 -0.00068 2.83945 D77 3.12811 -0.00000 -0.00000 -0.00005 -0.00005 3.12806 D78 -0.03433 -0.00000 0.00000 -0.00012 -0.00012 -0.03445 D79 -0.01253 0.00000 -0.00000 -0.00005 -0.00005 -0.01258 D80 3.10822 0.00000 0.00000 -0.00012 -0.00012 3.10810 D81 -3.13129 0.00000 0.00000 0.00008 0.00008 -3.13121 D82 0.00514 0.00000 0.00000 0.00006 0.00006 0.00521 D83 0.00936 0.00000 0.00000 0.00008 0.00008 0.00944 D84 -3.13739 -0.00000 0.00000 0.00006 0.00006 -3.13733 D85 0.00666 -0.00000 0.00000 -0.00000 -0.00000 0.00666 D86 3.13845 -0.00000 0.00000 -0.00004 -0.00004 3.13841 D87 -3.11429 -0.00000 -0.00000 0.00007 0.00007 -3.11423 D88 0.01750 -0.00000 -0.00000 0.00003 0.00003 0.01752 D89 3.14112 -0.00000 -0.00000 0.00001 0.00001 3.14113 D90 0.00251 0.00000 -0.00000 0.00003 0.00003 0.00253 D91 0.00926 -0.00000 -0.00000 0.00005 0.00005 0.00931 D92 -3.12936 -0.00000 -0.00000 0.00007 0.00007 -3.12929 D93 3.13895 0.00000 0.00000 0.00002 0.00002 3.13897 D94 -0.00106 -0.00000 -0.00000 0.00002 0.00002 -0.00103 D95 -0.00563 0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D96 3.13755 -0.00000 -0.00000 0.00001 0.00000 3.13755 D97 -0.00038 -0.00000 0.00000 -0.00005 -0.00005 -0.00044 D98 -3.13678 0.00000 -0.00000 -0.00004 -0.00004 -3.13681 D99 3.13962 0.00000 0.00000 -0.00006 -0.00006 3.13956 D100 0.00323 0.00000 0.00000 -0.00004 -0.00004 0.00318 D101 -3.11104 0.00000 0.00000 -0.00004 -0.00004 -3.11108 D102 0.01924 0.00000 0.00000 -0.00000 -0.00000 0.01924 D103 -0.00133 0.00000 0.00000 -0.00003 -0.00002 -0.00135 D104 3.12895 -0.00000 -0.00000 0.00001 0.00001 3.12897 D105 -0.02424 -0.00000 -0.00000 0.00002 0.00002 -0.02422 D106 3.10848 -0.00000 -0.00000 0.00004 0.00004 3.10852 D107 -3.13342 -0.00000 -0.00000 0.00001 0.00000 -3.13341 D108 -0.00070 -0.00000 -0.00000 0.00002 0.00002 -0.00067 D109 -3.14079 -0.00000 -0.00000 0.00001 0.00001 -3.14077 D110 0.00246 -0.00000 -0.00000 0.00000 0.00000 0.00246 D111 0.01220 0.00000 0.00000 -0.00003 -0.00003 0.01217 D112 -3.12774 0.00000 0.00000 -0.00004 -0.00004 -3.12778 D113 -3.14142 0.00000 0.00000 0.00001 0.00002 -3.14140 D114 -0.00177 0.00000 0.00000 -0.00000 -0.00000 -0.00177 D115 -0.00148 -0.00000 0.00000 0.00003 0.00003 -0.00146 D116 3.13816 0.00000 0.00000 0.00001 0.00001 3.13817 D117 -0.00055 0.00000 0.00000 -0.00003 -0.00003 -0.00058 D118 3.14123 0.00000 -0.00000 -0.00002 -0.00002 3.14121 D119 -3.14016 0.00000 0.00000 -0.00001 -0.00001 -3.14017 D120 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D121 3.13450 0.00000 -0.00000 0.00002 0.00002 3.13452 D122 0.00166 -0.00000 -0.00000 0.00000 0.00000 0.00166 D123 -0.00727 0.00000 0.00000 0.00001 0.00001 -0.00726 D124 -3.14012 -0.00000 0.00000 -0.00001 -0.00001 -3.14012 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.003034 0.000006 NO RMS Displacement 0.000469 0.000004 NO Predicted change in Energy=-3.537173D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003690 7.875838 6.630668 2 9 0 -2.037261 10.798256 2.859404 3 9 0 2.342909 9.517612 -0.057052 4 8 0 1.068595 8.394422 4.422735 5 7 0 1.131904 11.116542 5.112740 6 7 0 2.110862 10.810477 5.992944 7 7 0 2.805688 12.410576 4.557124 8 7 0 -0.505402 7.375419 6.474931 9 7 0 3.789616 4.382503 12.018108 10 6 0 3.087268 11.612497 5.620512 11 6 0 1.571099 12.065229 4.263127 12 6 0 -0.112996 10.387094 5.120362 13 6 0 -0.073853 9.166472 4.164596 14 6 0 -1.363091 8.304773 4.346941 15 6 0 -1.346573 7.084904 3.417749 16 6 0 -1.492365 7.846192 5.774277 17 6 0 -2.215663 7.205975 8.006313 18 6 0 -0.890101 7.012921 7.750497 19 6 0 3.003050 4.831740 11.298920 20 6 0 0.112464 6.461121 8.677356 21 6 0 -0.129161 6.399897 10.053017 22 6 0 0.812399 5.865136 10.914140 23 6 0 2.024144 5.386413 10.408738 24 6 0 2.279977 5.452920 9.037327 25 6 0 1.330244 5.986377 8.182899 26 6 0 0.038955 9.658139 2.727418 27 6 0 1.155473 9.346716 1.957532 28 6 0 1.257696 9.832381 0.665353 29 6 0 0.283566 10.631213 0.092970 30 6 0 -0.835534 10.950287 0.851667 31 6 0 -0.934550 10.461378 2.140222 32 1 0 4.036364 11.628592 6.136638 33 1 0 0.961898 12.462375 3.463820 34 1 0 0.964614 8.014557 5.313239 35 1 0 -2.224832 8.930996 4.106070 36 1 0 -2.763601 6.974690 8.906753 37 1 0 -1.054573 6.791311 10.460587 38 1 0 0.620567 5.823079 11.980064 39 1 0 3.221945 5.084541 8.647731 40 1 0 1.523978 6.035194 7.118546 41 1 0 1.942571 8.735320 2.376662 42 1 0 0.407665 10.991086 -0.920908 43 1 0 -1.632934 11.571358 0.461830 44 1 0 -0.928588 11.056531 4.845313 45 1 0 -0.262325 10.050508 6.145725 46 1 0 -0.448730 6.493972 3.603688 47 1 0 -2.224944 6.458615 3.588262 48 1 0 -1.344104 7.398863 2.372409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867951 0.000000 3 F 8.718207 5.415870 0.000000 4 O 4.661265 4.227146 4.791026 0.000000 5 N 5.468949 3.901594 5.545256 2.808924 0.000000 6 N 5.931058 5.198668 6.190945 3.064181 1.351589 7 N 7.655867 5.379217 5.465713 4.377790 2.187415 8 N 2.552668 5.209073 7.441013 2.779810 4.304920 9 N 9.347561 12.609371 13.201205 9.010502 10.004740 10 C 7.216842 5.877712 6.097323 3.983180 2.080205 11 C 6.639649 4.073809 5.074445 3.708479 1.347124 12 C 4.116253 2.997295 5.795954 2.419418 1.442889 13 C 4.041186 2.867266 4.877125 1.402813 2.481049 14 C 2.844461 2.980726 5.882225 2.434518 3.836338 15 C 3.700603 3.818086 5.621795 2.925383 5.026922 16 C 1.737350 4.184265 7.176864 2.947158 4.244951 17 C 1.721076 6.279091 9.546837 5.004077 5.905209 18 C 2.542814 6.290272 8.813833 4.101101 5.280716 19 C 8.193903 11.499108 12.302491 7.982277 9.014918 20 C 3.987577 7.568397 9.518766 4.770078 5.951360 21 C 4.706781 8.644910 10.864841 6.092030 6.945744 22 C 6.078947 9.865851 11.664052 6.971461 7.831704 23 C 6.763887 10.137825 11.256162 6.767084 7.853538 24 C 6.291238 9.240016 9.961597 5.604850 6.985490 25 C 4.976190 7.926781 9.021746 4.472804 5.981956 26 C 5.260194 2.372332 3.616797 2.351859 3.001873 27 C 6.426532 3.621310 2.344730 2.644170 3.617758 28 C 7.587651 4.074741 1.341132 4.027580 4.630783 29 C 7.819184 3.614872 2.345955 4.936231 5.114032 30 C 6.895650 2.344839 3.602891 4.786510 4.696297 31 C 5.579468 1.358926 4.057147 3.673522 3.679040 32 H 7.993096 6.951161 6.759129 4.712216 3.121931 33 H 6.840404 3.482752 4.793262 4.180807 2.135207 34 H 4.183574 4.773001 5.744467 0.973708 3.112956 35 H 2.844920 2.253002 6.208056 3.351842 4.130093 36 H 2.459730 7.191499 10.625097 6.066941 6.835526 37 H 4.432103 8.648657 11.384038 6.597989 7.217185 38 H 6.779756 10.723939 12.708587 7.995358 8.685755 39 H 7.114662 9.685583 9.808061 5.782976 7.297223 40 H 4.911799 7.315017 8.017923 3.611194 5.476958 41 H 6.580332 4.508636 2.587511 2.250880 3.716655 42 H 8.852593 4.506174 2.581189 5.977793 6.078254 43 H 7.320546 2.551377 4.504934 5.751517 5.429747 44 H 4.196469 2.289038 6.091317 3.354719 2.078640 45 H 3.532626 3.809124 6.748752 2.735446 2.036506 46 H 4.195233 4.648037 5.507873 2.566091 5.113100 47 H 3.445460 4.404423 6.596291 3.910382 5.940433 48 H 4.595051 3.503355 4.897493 3.319049 5.240340 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 4.344742 6.324089 0.000000 9 N 8.968817 11.003833 7.624404 0.000000 10 C 1.317311 1.359048 5.620511 9.679636 0.000000 11 C 2.204090 1.315260 5.585540 11.139382 2.084761 12 C 2.426149 3.595891 3.325512 9.943058 3.463157 13 C 3.289163 4.355462 2.954955 9.974488 4.253871 14 C 4.588707 5.854956 2.475413 10.038994 5.689351 15 C 5.697840 6.848520 3.184075 10.375432 6.708965 16 C 4.670980 6.386573 1.298707 8.881548 5.931419 17 C 5.980377 8.012411 2.301919 7.754345 7.295927 18 C 5.149389 7.279502 1.380748 6.857941 6.443011 19 C 8.043301 10.145418 6.484629 1.156603 8.844777 20 C 5.487857 7.721773 2.463407 5.385417 6.688081 21 C 6.399619 8.657161 3.727720 4.825793 7.560669 22 C 7.096519 9.339573 4.870742 3.504392 8.138162 23 C 6.994801 9.175569 5.082281 2.591293 7.925999 24 C 6.164438 8.292018 4.245022 3.508540 7.089904 25 C 5.355111 7.522866 2.866389 4.830088 6.426989 26 C 4.035387 4.310283 4.421651 11.323282 4.634838 27 C 4.397717 4.343768 5.201097 11.523771 4.720489 28 C 5.483410 4.918257 6.549533 12.845109 5.574024 29 C 6.179065 5.427330 7.207781 13.912142 6.275140 30 C 5.927354 5.396421 6.671565 13.755625 6.210377 31 C 4.923400 4.861087 5.338260 12.523701 5.441738 32 H 2.097025 2.149634 6.231498 9.335866 1.080476 33 H 3.231927 2.144192 6.090721 12.101908 3.144966 34 H 3.097266 4.825582 1.979640 8.131895 4.188705 35 H 5.088318 6.133274 3.314779 10.929900 6.140226 36 H 6.853024 8.915442 3.342723 7.703546 8.157285 37 H 6.792166 9.018238 4.065491 5.629778 7.989055 38 H 7.933519 10.162180 5.829584 3.481319 8.946836 39 H 6.408490 8.401019 4.884905 3.489205 7.196972 40 H 4.941128 6.989217 2.515716 5.645371 5.982833 41 H 4.172780 4.359689 4.963640 10.738533 4.484533 42 H 7.122840 6.146080 8.282824 14.917409 7.096238 43 H 6.722214 6.097301 7.418532 14.650298 6.992424 44 H 3.258199 3.982626 4.047880 10.874424 4.127606 45 H 2.496580 4.184049 2.706209 9.112047 3.733018 46 H 5.558083 6.819566 3.004031 9.655276 6.539890 47 H 6.597001 7.853139 3.482846 10.561604 7.675424 48 H 6.056746 6.863746 4.187440 11.335476 6.924011 11 12 13 14 15 11 C 0.000000 12 C 2.527284 0.000000 13 C 3.334422 1.550787 0.000000 14 C 4.770485 2.548917 1.561380 0.000000 15 C 5.833619 3.914724 2.551572 1.533542 0.000000 16 C 5.428505 2.964194 2.519204 1.504758 2.480734 17 C 7.208562 4.782200 4.815567 3.914746 4.671712 18 C 6.614006 4.348166 4.261775 3.671075 4.357322 19 C 10.191969 8.873911 8.896956 8.913762 9.279484 20 C 7.281419 5.302482 5.264850 4.932425 5.493757 21 C 8.277059 6.342641 6.506190 6.140883 6.780716 22 C 9.124295 7.407586 7.565753 7.335713 7.895877 23 C 9.087374 7.585586 7.594719 7.532302 7.944844 24 C 8.186460 6.739067 6.563116 6.588227 6.884396 25 C 7.237062 5.552332 5.313309 5.229109 5.574833 26 C 3.240363 2.506122 1.523136 2.533809 3.002962 27 C 3.588708 3.562989 2.532757 3.624649 3.675358 28 C 4.245917 4.693997 3.802783 4.770346 4.680441 29 C 4.593948 5.048914 4.341815 5.120554 5.127164 30 C 4.321232 4.365891 3.838965 4.415201 4.667668 31 C 3.654769 3.092200 2.552581 3.115157 3.633512 32 H 3.127016 4.448744 5.181204 6.588240 7.550726 33 H 1.080622 2.864667 3.525173 4.844702 5.852209 34 H 4.228298 2.612925 1.929949 2.536960 3.130291 35 H 4.925157 2.758416 2.164620 1.092141 2.157123 36 H 8.140422 5.745169 5.875943 4.952013 5.670033 37 H 8.550840 6.506476 6.800199 6.305744 7.055000 38 H 9.970911 8.271872 8.528894 8.267906 8.875533 39 H 8.407143 7.188967 6.900938 7.063232 7.226723 40 H 6.672104 5.060777 4.591708 4.600864 4.799776 41 H 3.845132 3.805470 2.729206 3.872308 3.824422 42 H 5.420478 6.093672 5.424336 6.172689 6.095863 43 H 4.995958 5.041290 4.682380 5.083058 5.380309 44 H 2.757689 1.090407 2.183180 2.830078 4.241046 45 H 3.311301 1.089476 2.177594 2.737682 4.172799 46 H 5.962674 4.191589 2.756339 2.160435 1.090823 47 H 6.804375 4.715995 3.505972 2.174094 1.092176 48 H 5.817920 4.242216 2.819558 2.172512 1.091472 16 17 18 19 20 16 C 0.000000 17 C 2.432082 0.000000 18 C 2.227669 1.363754 0.000000 19 C 7.734169 6.611597 5.701358 0.000000 20 C 3.594686 2.534814 1.472647 4.228826 0.000000 21 C 4.717808 3.031872 2.501285 3.717814 1.398061 22 C 5.971157 4.407093 3.771546 2.452532 2.418328 23 C 6.316216 5.201770 4.266685 1.434693 2.794137 24 C 5.532253 4.934265 3.760177 2.454282 2.417470 25 C 4.150602 3.753938 2.484088 3.720357 1.397447 26 C 3.861534 6.242046 5.752534 10.273784 6.754857 27 C 4.881614 7.248108 6.571865 10.538505 7.387189 28 C 6.132608 8.535334 7.922225 11.879622 8.767505 29 C 6.571722 8.977717 8.550278 12.907471 9.545189 30 C 5.856528 8.192288 7.943531 12.701041 9.071534 31 C 4.511841 6.830075 6.585515 11.448985 7.735142 32 H 6.708555 7.883087 6.941110 8.597331 6.968142 33 H 5.715835 7.639429 7.176493 11.125722 7.994845 34 H 2.505524 4.245069 3.222338 7.079119 3.802184 35 H 2.120429 4.264701 4.329245 9.791412 5.697358 36 H 3.491126 1.079129 2.201906 6.600679 2.930550 37 H 4.823477 2.746550 2.724105 4.583343 2.156597 38 H 6.860704 5.074179 4.646189 2.668883 3.401932 39 H 6.173182 5.871923 4.629536 2.672196 3.400695 40 H 3.766311 4.017931 2.680129 4.594724 2.145618 41 H 4.912548 7.163992 6.314174 9.796390 6.944064 42 H 7.637144 10.045108 9.628253 13.928308 10.617646 43 H 6.489893 8.735867 8.628778 13.577825 9.831369 44 H 3.389262 5.145412 4.979192 9.790549 6.073396 45 H 2.551467 3.920292 3.492325 8.028302 4.408325 46 H 2.762088 4.797094 4.202397 8.596186 5.104717 47 H 2.690856 4.480827 4.406049 9.456897 5.600211 48 H 3.434354 5.704182 5.410998 10.255265 6.538601 21 22 23 24 25 21 C 0.000000 22 C 1.383488 0.000000 23 C 2.406327 1.397473 0.000000 24 C 2.780709 2.417878 1.396654 0.000000 25 C 2.407946 2.782542 2.407450 1.384420 0.000000 26 C 8.019277 9.055800 9.010622 7.907023 6.701607 27 C 8.710390 9.615608 9.373445 8.157797 7.076554 28 C 10.091261 10.998862 10.737207 9.503404 8.444555 29 C 10.829447 11.836084 11.702676 10.526249 9.387065 30 C 10.289308 11.394201 11.422437 10.340817 9.114711 31 C 8.930655 10.057779 10.142854 9.109769 7.852953 32 H 7.747831 8.150822 7.827175 7.045411 6.583682 33 H 9.020065 9.952547 9.971434 9.051728 8.021467 34 H 5.125326 6.001106 5.830425 4.707547 3.533008 35 H 6.794445 8.060651 8.386983 7.530446 6.158723 36 H 2.929946 4.248352 5.263182 5.269774 4.273206 37 H 1.084299 2.132861 3.384513 3.864736 3.394574 38 H 2.146700 1.083864 2.151690 3.398582 3.866364 39 H 3.864571 3.398802 2.151047 1.083878 2.146605 40 H 3.387772 3.865463 3.390641 2.142965 1.082942 41 H 8.286900 9.077653 8.702648 7.433200 6.453218 42 H 11.907738 12.903780 12.743086 11.547436 10.429648 43 H 10.999828 12.156949 12.270646 11.237674 9.979346 44 H 7.031608 8.173878 8.474702 7.698593 6.476748 45 H 5.348984 6.435073 6.719748 5.996873 4.817003 46 H 6.457927 7.445039 7.324651 6.168798 4.938783 47 H 6.796235 7.952746 8.106989 7.141292 5.828641 48 H 7.840010 8.942259 8.943021 7.832100 6.550499 26 27 28 29 30 26 C 0.000000 27 C 1.391517 0.000000 28 C 2.401625 1.384213 0.000000 29 C 2.819047 2.426262 1.383721 0.000000 30 C 2.439840 2.785406 2.380344 1.389178 0.000000 31 C 1.392014 2.375719 2.716029 2.388282 1.381742 32 H 5.611127 5.565197 6.393929 7.183605 7.219862 33 H 3.042672 3.466079 3.851725 3.895629 3.512907 34 H 3.200731 3.615501 4.999323 5.878940 5.636016 35 H 2.748481 4.026847 4.977853 5.028695 4.074165 36 H 7.296533 8.323299 9.605097 10.016894 9.187340 37 H 8.319640 9.149663 10.513862 11.136559 10.472650 38 H 10.032817 10.637353 12.020944 12.827109 12.338951 39 H 8.130149 8.197268 9.493082 10.610541 10.566396 40 H 5.883284 6.143129 7.492211 8.486503 8.306576 41 H 2.144383 1.081202 2.145034 3.400288 3.866465 42 H 3.901663 3.398321 2.140414 1.082985 2.165463 43 H 3.404190 3.867993 3.379527 2.166311 1.083304 44 H 2.716086 3.950450 4.873443 4.922904 3.996143 45 H 3.453917 4.477324 5.691442 6.105003 5.400483 46 H 3.319283 3.663529 4.763473 5.475232 5.251855 47 H 4.012885 4.735782 5.661667 5.993352 5.440085 48 H 2.672678 3.195956 3.950368 4.277060 3.896654 31 32 33 34 35 31 C 0.000000 32 H 6.484112 0.000000 33 H 3.058172 4.158304 0.000000 34 H 4.434162 4.814030 4.816995 0.000000 35 H 2.805611 7.113564 4.799830 3.531243 0.000000 36 H 7.828688 8.693208 8.580183 5.281500 5.211905 37 H 9.094628 8.247027 9.229402 5.662917 6.806441 38 H 10.988844 8.917246 10.803850 7.026200 8.930578 39 H 9.409277 7.056449 9.295869 4.979897 8.067793 40 H 7.100646 6.209858 7.414959 2.736768 5.613756 41 H 3.363481 5.185790 4.004319 3.177953 4.516236 42 H 3.384176 7.961333 4.658080 6.930693 6.036929 43 H 2.129976 8.021699 4.066817 6.552424 4.538980 44 H 2.769794 5.161930 2.731091 3.613416 2.597042 45 H 4.082248 4.579209 3.808994 2.518632 3.043835 46 H 4.256532 7.272980 6.134433 2.689291 3.057125 47 H 4.447926 8.510398 6.798278 3.945856 2.526024 48 H 3.098490 7.810855 5.669918 3.789160 2.475620 36 37 38 39 40 36 H 0.000000 37 H 2.317068 0.000000 38 H 4.714238 2.460158 0.000000 39 H 6.282238 4.948547 4.291509 0.000000 40 H 4.739585 4.288342 4.949293 2.474922 0.000000 41 H 8.239536 8.838093 10.121965 7.368263 5.472784 42 H 11.080220 12.219438 13.899233 11.591647 9.509986 43 H 9.681141 11.097679 13.068691 11.517709 9.215588 44 H 6.043508 7.052608 8.982960 8.206703 6.032951 45 H 4.831182 5.465168 7.258799 6.562088 4.501112 46 H 5.806222 6.890030 8.470960 6.395524 4.056634 47 H 5.370552 6.979205 8.883872 7.560087 5.166876 48 H 6.700189 8.116130 9.932273 8.098429 5.710630 41 42 43 44 45 41 H 0.000000 42 H 4.279998 0.000000 43 H 4.949134 2.532336 0.000000 44 H 4.441375 5.919389 4.469460 0.000000 45 H 4.560386 7.160368 6.041375 1.773996 0.000000 46 H 3.499651 6.436568 6.087155 4.752772 4.375574 47 H 4.900974 6.914227 6.022059 4.939793 4.826406 48 H 3.548009 5.178677 4.598201 4.434686 4.737022 46 47 48 46 H 0.000000 47 H 1.776633 0.000000 48 H 1.771036 1.771509 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338047 0.0735374 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1257837749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0846773842 Hartrees. 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-44707.chk" B after Tr= 0.000338 0.000151 -0.000253 Rot= 1.000000 -0.000008 0.000006 -0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827039 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001584 0.000006267 0.000000150 2 9 0.000001809 0.000001966 -0.000001526 3 9 -0.000003826 0.000001885 0.000002086 4 8 0.000008110 0.000002284 -0.000013039 5 7 -0.000011447 0.000001800 -0.000001394 6 7 -0.000004560 -0.000009361 0.000000652 7 7 -0.000007188 0.000015414 -0.000014178 8 7 -0.000004571 -0.000004167 0.000023187 9 7 0.000006906 -0.000002771 0.000006350 10 6 0.000000443 -0.000003951 0.000008399 11 6 0.000011015 -0.000000597 -0.000002081 12 6 0.000000090 0.000004935 0.000006606 13 6 -0.000004590 -0.000001005 -0.000001462 14 6 0.000003742 0.000000187 -0.000003820 15 6 -0.000004303 -0.000002096 0.000000732 16 6 -0.000007081 -0.000008533 -0.000005642 17 6 0.000016012 -0.000003899 -0.000012666 18 6 0.000004262 -0.000006612 0.000007455 19 6 -0.000000375 -0.000002299 0.000000730 20 6 0.000002209 0.000005843 -0.000009308 21 6 0.000002635 0.000001284 -0.000009543 22 6 -0.000009521 0.000005624 0.000002090 23 6 0.000000145 0.000001345 -0.000007174 24 6 -0.000003905 0.000003687 -0.000008936 25 6 -0.000010538 0.000001666 0.000002885 26 6 0.000008244 -0.000006050 0.000003934 27 6 -0.000001581 -0.000000866 -0.000001986 28 6 -0.000001494 -0.000000291 0.000002279 29 6 -0.000000063 0.000001155 0.000004931 30 6 0.000005144 -0.000003550 -0.000000594 31 6 -0.000006600 0.000005076 -0.000002032 32 1 0.000002115 0.000001917 -0.000000260 33 1 0.000005508 -0.000003500 0.000007046 34 1 -0.000000958 -0.000000929 0.000003375 35 1 0.000000055 0.000002409 -0.000000588 36 1 0.000000430 -0.000000039 0.000002501 37 1 -0.000001798 -0.000002436 0.000001595 38 1 -0.000000287 -0.000001862 0.000002446 39 1 0.000001578 0.000000926 0.000000620 40 1 0.000000261 -0.000001747 0.000005801 41 1 0.000000039 0.000000996 0.000000315 42 1 0.000001107 -0.000000715 0.000001255 43 1 0.000000365 -0.000000868 0.000000713 44 1 -0.000000299 0.000002536 -0.000001461 45 1 0.000000910 -0.000000928 -0.000001455 46 1 0.000000815 0.000000746 0.000000931 47 1 0.000000481 -0.000000294 -0.000000442 48 1 0.000002138 -0.000000583 0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023187 RMS 0.000005212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019241 RMS 0.000003540 Search for a local minimum. Step number 250 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 DE= 9.63D-09 DEPred=-3.54D-10 R=-2.72D+01 Trust test=-2.72D+01 RLast= 1.58D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 1 1 -1 1 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00004 0.00202 0.00227 0.00328 0.00354 Eigenvalues --- 0.00534 0.00685 0.00778 0.00924 0.01346 Eigenvalues --- 0.01477 0.01525 0.01566 0.01709 0.01763 Eigenvalues --- 0.01921 0.01981 0.02015 0.02034 0.02117 Eigenvalues --- 0.02154 0.02167 0.02194 0.02257 0.02315 Eigenvalues --- 0.02345 0.02533 0.02560 0.02663 0.02746 Eigenvalues --- 0.03289 0.03544 0.03764 0.03941 0.04179 Eigenvalues --- 0.04408 0.04746 0.04982 0.05092 0.05295 Eigenvalues --- 0.05379 0.05535 0.05752 0.06339 0.07072 Eigenvalues --- 0.07404 0.07896 0.08246 0.08874 0.10721 Eigenvalues --- 0.11463 0.11752 0.13045 0.13532 0.13975 Eigenvalues --- 0.14351 0.14655 0.14675 0.14788 0.15362 Eigenvalues --- 0.15551 0.15735 0.15754 0.15850 0.16325 Eigenvalues --- 0.16974 0.17382 0.18378 0.18665 0.19831 Eigenvalues --- 0.20064 0.21033 0.21156 0.21382 0.21792 Eigenvalues --- 0.22118 0.22388 0.22781 0.22998 0.23188 Eigenvalues --- 0.23539 0.23999 0.24693 0.25042 0.26613 Eigenvalues --- 0.27288 0.27628 0.28558 0.29002 0.29318 Eigenvalues --- 0.30519 0.30887 0.31382 0.32531 0.32974 Eigenvalues --- 0.33640 0.33982 0.34434 0.34777 0.34982 Eigenvalues --- 0.35215 0.35344 0.35511 0.35633 0.35715 Eigenvalues --- 0.36025 0.36125 0.36329 0.36467 0.36855 Eigenvalues --- 0.37321 0.37919 0.38131 0.39330 0.39777 Eigenvalues --- 0.40684 0.41087 0.41562 0.42652 0.43109 Eigenvalues --- 0.43874 0.44929 0.45144 0.46899 0.47078 Eigenvalues --- 0.47882 0.48557 0.49072 0.49437 0.50438 Eigenvalues --- 0.51612 0.52105 0.52773 0.55005 0.56982 Eigenvalues --- 0.60809 0.64445 1.27985 Eigenvalue 1 is 3.53D-05 Eigenvector: D59 D58 D57 D56 D55 1 -0.25613 -0.25287 -0.23424 -0.22341 -0.22015 D54 D62 D61 D48 D52 1 -0.20152 -0.19553 -0.19227 -0.18610 -0.18491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-9.65481978D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.02179 0.28235 0.69586 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00043488 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 -0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 0.00000 -0.00000 -0.00000 -0.00000 3.25236 R3 2.56800 -0.00000 -0.00001 0.00000 -0.00001 2.56799 R4 2.53437 -0.00000 -0.00001 -0.00000 -0.00001 2.53436 R5 2.65093 0.00000 0.00002 -0.00000 0.00002 2.65095 R6 1.84004 0.00000 0.00000 -0.00000 0.00000 1.84004 R7 2.55413 0.00000 0.00001 0.00000 0.00001 2.55414 R8 2.54570 0.00000 0.00000 0.00000 0.00001 2.54570 R9 2.72666 -0.00000 -0.00001 0.00000 -0.00001 2.72666 R10 2.48936 0.00001 0.00001 0.00000 0.00001 2.48936 R11 2.56823 0.00001 0.00004 -0.00000 0.00004 2.56827 R12 2.48548 -0.00001 -0.00002 -0.00000 -0.00002 2.48546 R13 2.45420 0.00001 0.00001 -0.00000 0.00001 2.45421 R14 2.60924 -0.00002 -0.00003 -0.00000 -0.00003 2.60921 R15 2.18566 0.00001 0.00001 0.00000 0.00001 2.18567 R16 2.04180 0.00000 0.00000 -0.00000 0.00000 2.04181 R17 2.04208 -0.00001 -0.00002 -0.00000 -0.00002 2.04206 R18 2.93056 0.00001 0.00002 0.00000 0.00002 2.93059 R19 2.06057 0.00000 0.00000 0.00000 0.00000 2.06057 R20 2.05881 -0.00000 -0.00001 0.00000 -0.00001 2.05881 R21 2.95058 0.00000 -0.00001 -0.00000 -0.00001 2.95057 R22 2.87831 -0.00001 -0.00002 -0.00000 -0.00002 2.87829 R23 2.89797 -0.00000 0.00000 -0.00000 -0.00000 2.89797 R24 2.84358 0.00001 0.00001 -0.00000 0.00001 2.84359 R25 2.06385 0.00000 0.00001 0.00000 0.00001 2.06386 R26 2.06136 0.00000 0.00000 -0.00000 0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 0.00000 -0.00000 2.06258 R29 2.57712 -0.00001 -0.00002 0.00000 -0.00002 2.57710 R30 2.03926 0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78290 -0.00002 -0.00004 -0.00000 -0.00004 2.78286 R32 2.71118 0.00001 0.00003 0.00000 0.00003 2.71120 R33 2.64195 -0.00001 -0.00001 0.00000 -0.00001 2.64195 R34 2.64079 -0.00001 -0.00003 -0.00000 -0.00003 2.64076 R35 2.61441 -0.00000 -0.00001 0.00000 -0.00001 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64084 0.00001 0.00002 0.00000 0.00002 2.64086 R38 2.04821 0.00000 0.00001 0.00000 0.00001 2.04821 R39 2.63929 0.00000 0.00000 -0.00000 0.00000 2.63929 R40 2.61617 -0.00001 -0.00001 -0.00000 -0.00001 2.61616 R41 2.04823 0.00000 0.00000 -0.00000 0.00000 2.04824 R42 2.04646 -0.00001 -0.00002 -0.00000 -0.00002 2.04644 R43 2.62959 -0.00001 -0.00001 0.00000 -0.00001 2.62958 R44 2.63053 0.00001 0.00001 0.00000 0.00002 2.63054 R45 2.61578 -0.00001 -0.00001 -0.00000 -0.00001 2.61577 R46 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R47 2.61485 -0.00001 -0.00001 0.00000 -0.00001 2.61484 R48 2.62517 -0.00001 -0.00001 0.00000 -0.00001 2.62515 R49 2.04655 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 -0.00001 0.00000 -0.00001 2.61111 R51 2.04715 -0.00000 -0.00000 0.00000 -0.00000 2.04715 A1 1.55985 -0.00000 -0.00001 0.00000 -0.00001 1.55983 A2 1.87133 -0.00000 -0.00004 0.00000 -0.00003 1.87130 A3 1.91140 -0.00000 -0.00001 -0.00000 -0.00001 1.91139 A4 2.10249 -0.00000 -0.00001 0.00000 -0.00001 2.10248 A5 2.26613 0.00000 0.00003 0.00000 0.00003 2.26616 A6 1.78736 -0.00000 0.00000 -0.00000 -0.00000 1.78736 A7 1.78768 -0.00001 -0.00002 0.00000 -0.00002 1.78767 A8 1.96258 0.00001 0.00002 -0.00000 0.00002 1.96260 A9 2.00995 0.00000 0.00000 0.00000 0.00000 2.00995 A10 2.12363 0.00000 0.00002 -0.00000 0.00002 2.12365 A11 2.14959 -0.00000 -0.00002 -0.00000 -0.00002 2.14956 A12 1.92833 0.00001 0.00003 0.00000 0.00003 1.92835 A13 2.14304 -0.00000 -0.00002 0.00000 -0.00001 2.14303 A14 2.21182 -0.00000 -0.00001 -0.00000 -0.00001 2.21180 A15 1.95291 0.00000 0.00000 0.00000 0.00000 1.95291 A16 1.91095 -0.00000 -0.00002 0.00000 -0.00002 1.91093 A17 1.85398 0.00000 0.00000 0.00000 0.00000 1.85398 A18 1.92479 0.00000 0.00001 -0.00000 0.00001 1.92479 A19 1.91807 -0.00000 -0.00001 -0.00000 -0.00001 1.91805 A20 1.90133 0.00000 0.00002 0.00000 0.00002 1.90135 A21 1.91807 0.00000 0.00000 0.00000 0.00000 1.91807 A22 1.92541 0.00000 0.00001 0.00000 0.00001 1.92542 A23 1.86604 -0.00001 -0.00002 0.00000 -0.00002 1.86601 A24 1.91938 -0.00000 0.00002 -0.00000 0.00002 1.91940 A25 1.90638 -0.00000 -0.00001 -0.00000 -0.00001 1.90637 A26 1.92783 0.00000 -0.00001 -0.00000 -0.00001 1.92782 A27 1.93836 0.00000 0.00002 0.00000 0.00002 1.93838 A28 1.92826 0.00001 0.00002 0.00000 0.00002 1.92829 A29 1.88526 -0.00000 -0.00003 -0.00000 -0.00003 1.88523 A30 1.91054 -0.00001 -0.00003 -0.00000 -0.00003 1.91050 A31 1.90813 0.00000 0.00002 -0.00000 0.00002 1.90815 A32 1.89247 -0.00000 0.00001 0.00000 0.00001 1.89248 A33 1.91400 -0.00000 -0.00002 0.00000 -0.00002 1.91399 A34 1.93145 0.00000 0.00000 -0.00000 0.00000 1.93145 A35 1.92999 0.00000 0.00001 0.00000 0.00001 1.93000 A36 1.90149 0.00000 0.00000 -0.00000 0.00000 1.90149 A37 1.89359 0.00000 -0.00001 0.00000 -0.00001 1.89358 A38 1.89261 0.00000 0.00002 -0.00000 0.00001 1.89263 A39 1.98377 -0.00000 -0.00001 0.00000 -0.00001 1.98376 A40 2.13779 -0.00000 0.00001 -0.00000 0.00001 2.13780 A41 2.16148 0.00001 0.00000 0.00000 0.00000 2.16148 A42 1.92859 0.00001 0.00003 -0.00000 0.00003 1.92862 A43 2.11516 -0.00000 -0.00002 -0.00000 -0.00002 2.11514 A44 2.23918 -0.00000 -0.00000 0.00000 -0.00000 2.23918 A45 1.98990 -0.00000 -0.00002 0.00000 -0.00002 1.98987 A46 2.08304 -0.00000 -0.00002 0.00000 -0.00002 2.08302 A47 2.21019 0.00000 0.00004 -0.00000 0.00004 2.21023 A48 2.11536 -0.00000 0.00001 -0.00000 0.00001 2.11537 A49 2.09193 -0.00000 -0.00000 0.00000 -0.00000 2.09193 A50 2.07589 0.00000 -0.00001 0.00000 -0.00001 2.07588 A51 2.10803 0.00000 0.00001 -0.00000 0.00001 2.10804 A52 2.09619 0.00000 0.00003 0.00000 0.00003 2.09622 A53 2.07878 -0.00000 -0.00004 -0.00000 -0.00004 2.07874 A54 2.09143 -0.00000 -0.00001 -0.00000 -0.00001 2.09142 A55 2.10212 0.00000 0.00001 -0.00000 0.00001 2.10213 A56 2.08960 0.00000 -0.00001 0.00000 -0.00001 2.08959 A57 2.09402 0.00000 -0.00000 -0.00000 -0.00000 2.09402 A58 2.09749 0.00000 0.00001 0.00000 0.00001 2.09750 A59 2.09167 -0.00000 -0.00001 -0.00000 -0.00001 2.09166 A60 2.09290 -0.00000 -0.00000 0.00000 -0.00000 2.09290 A61 2.08974 -0.00000 -0.00000 -0.00000 -0.00000 2.08973 A62 2.10055 0.00000 0.00001 -0.00000 0.00001 2.10055 A63 2.10638 0.00000 0.00002 0.00000 0.00002 2.10640 A64 2.08098 0.00000 0.00002 -0.00000 0.00001 2.08099 A65 2.09581 -0.00000 -0.00003 0.00000 -0.00003 2.09578 A66 2.10509 -0.00000 -0.00000 -0.00000 -0.00000 2.10508 A67 2.13234 0.00000 -0.00000 0.00000 -0.00000 2.13234 A68 2.04530 0.00000 0.00000 -0.00000 0.00000 2.04530 A69 2.09118 -0.00000 -0.00000 0.00000 -0.00000 2.09118 A70 2.09001 0.00000 0.00000 -0.00000 0.00000 2.09001 A71 2.10194 0.00000 0.00000 0.00000 0.00000 2.10194 A72 2.07173 0.00000 0.00000 0.00000 0.00000 2.07174 A73 2.07411 -0.00000 -0.00001 -0.00000 -0.00001 2.07411 A74 2.13734 0.00000 0.00000 0.00000 0.00000 2.13734 A75 2.06441 0.00000 0.00000 0.00000 0.00000 2.06441 A76 2.09258 -0.00000 -0.00001 -0.00000 -0.00001 2.09257 A77 2.12620 0.00000 0.00001 0.00000 0.00001 2.12621 A78 2.07804 0.00000 0.00000 -0.00000 0.00000 2.07805 A79 2.12718 0.00000 0.00000 0.00000 0.00000 2.12719 A80 2.07796 -0.00000 -0.00001 -0.00000 -0.00001 2.07795 A81 2.07978 0.00000 0.00001 0.00000 0.00001 2.07980 A82 2.05327 -0.00000 -0.00000 -0.00000 -0.00000 2.05327 A83 2.15010 -0.00000 -0.00001 -0.00000 -0.00001 2.15009 A84 3.13951 0.00000 -0.00000 0.00000 -0.00000 3.13950 A85 3.14456 -0.00000 -0.00003 0.00000 -0.00003 3.14453 D1 -0.00082 -0.00000 -0.00006 0.00000 -0.00006 -0.00088 D2 3.12332 -0.00000 0.00001 -0.00000 0.00001 3.12333 D3 0.00781 0.00000 0.00005 -0.00000 0.00005 0.00786 D4 -3.11149 -0.00000 -0.00008 0.00000 -0.00008 -3.11157 D5 1.15835 0.00000 -0.00007 0.00000 -0.00007 1.15829 D6 -0.96090 -0.00000 -0.00010 0.00000 -0.00010 -0.96100 D7 -3.05777 -0.00000 -0.00009 0.00000 -0.00009 -3.05786 D8 0.00894 0.00000 0.00004 -0.00000 0.00003 0.00897 D9 3.07325 0.00000 0.00009 0.00001 0.00010 3.07335 D10 -0.01107 -0.00000 -0.00004 0.00000 -0.00004 -0.01112 D11 3.13156 -0.00000 -0.00002 0.00000 -0.00001 3.13155 D12 -3.06589 -0.00000 -0.00010 -0.00001 -0.00011 -3.06601 D13 0.07674 -0.00000 -0.00007 -0.00001 -0.00008 0.07666 D14 -1.59055 0.00000 0.00004 -0.00001 0.00002 -1.59052 D15 2.55316 0.00000 0.00004 -0.00001 0.00003 2.55319 D16 0.50263 -0.00000 0.00002 -0.00001 0.00001 0.50264 D17 1.45614 0.00000 0.00010 -0.00000 0.00010 1.45624 D18 -0.68334 -0.00000 0.00010 0.00000 0.00010 -0.68324 D19 -2.73387 -0.00000 0.00009 -0.00000 0.00008 -2.73379 D20 -0.00427 -0.00000 -0.00002 0.00000 -0.00002 -0.00429 D21 3.13074 -0.00000 -0.00000 0.00000 -0.00000 3.13073 D22 -0.00207 -0.00000 -0.00001 -0.00000 -0.00001 -0.00208 D23 -3.13697 -0.00000 -0.00002 -0.00000 -0.00002 -3.13699 D24 0.00778 0.00000 0.00003 0.00000 0.00003 0.00781 D25 -3.13491 -0.00000 0.00000 0.00000 0.00000 -3.13491 D26 -0.00641 0.00000 0.00005 0.00000 0.00005 -0.00636 D27 -3.13028 -0.00000 -0.00002 0.00000 -0.00002 -3.13030 D28 0.01279 0.00000 -0.00001 -0.00000 -0.00001 0.01277 D29 -3.13997 0.00000 0.00008 0.00000 0.00008 -3.13989 D30 0.88824 -0.00000 0.00004 0.00001 0.00005 0.88829 D31 3.01109 0.00000 0.00007 0.00001 0.00009 3.01118 D32 -1.15376 0.00000 0.00007 0.00001 0.00008 -1.15368 D33 3.01981 -0.00000 0.00003 0.00001 0.00004 3.01985 D34 -1.14052 0.00000 0.00006 0.00001 0.00007 -1.14045 D35 0.97781 0.00000 0.00006 0.00001 0.00007 0.97788 D36 -1.16698 -0.00000 0.00005 0.00001 0.00006 -1.16692 D37 0.95587 0.00000 0.00008 0.00001 0.00009 0.95596 D38 3.07420 0.00000 0.00008 0.00001 0.00009 3.07429 D39 -1.01756 0.00001 0.00013 -0.00000 0.00013 -1.01743 D40 1.10597 0.00000 0.00012 -0.00000 0.00012 1.10609 D41 -3.10988 0.00000 0.00012 0.00000 0.00012 -3.10976 D42 -3.13603 0.00000 0.00011 -0.00000 0.00011 -3.13592 D43 -1.01249 -0.00000 0.00009 -0.00000 0.00009 -1.01240 D44 1.05484 -0.00000 0.00009 0.00000 0.00009 1.05493 D45 1.04170 0.00000 0.00011 -0.00000 0.00011 1.04181 D46 -3.11795 -0.00000 0.00009 0.00000 0.00009 -3.11785 D47 -1.05061 0.00000 0.00009 0.00000 0.00010 -1.05052 D48 -0.03156 0.00000 0.00010 0.00000 0.00010 -0.03146 D49 -3.13967 0.00000 0.00012 0.00000 0.00012 -3.13954 D50 2.04310 0.00000 0.00009 0.00000 0.00009 2.04319 D51 -1.06501 0.00000 0.00011 0.00000 0.00011 -1.06490 D52 -2.12689 0.00000 0.00011 0.00000 0.00011 -2.12678 D53 1.04819 0.00000 0.00013 -0.00000 0.00012 1.04832 D54 0.99069 0.00000 0.00021 0.00000 0.00021 0.99091 D55 3.08889 0.00000 0.00020 0.00000 0.00021 3.08910 D56 -1.09679 0.00000 0.00023 0.00000 0.00023 -1.09656 D57 -1.14316 -0.00000 0.00019 -0.00000 0.00019 -1.14297 D58 0.95503 -0.00000 0.00019 -0.00000 0.00019 0.95522 D59 3.05254 -0.00000 0.00022 -0.00000 0.00021 3.05275 D60 3.06934 0.00000 0.00019 0.00000 0.00020 3.06954 D61 -1.11564 -0.00000 0.00019 0.00000 0.00019 -1.11545 D62 0.98186 0.00000 0.00022 -0.00000 0.00022 0.98207 D63 2.39219 -0.00000 -0.00000 0.00000 -0.00000 2.39219 D64 -0.76865 0.00000 0.00007 -0.00000 0.00007 -0.76858 D65 -1.75111 -0.00000 0.00001 0.00001 0.00001 -1.75110 D66 1.37124 0.00000 0.00009 0.00000 0.00009 1.37133 D67 0.32926 -0.00000 0.00002 0.00000 0.00002 0.32928 D68 -2.83158 0.00000 0.00010 -0.00000 0.00009 -2.83148 D69 -0.01313 -0.00000 -0.00003 0.00000 -0.00003 -0.01316 D70 3.14059 -0.00000 -0.00013 -0.00000 -0.00013 3.14046 D71 3.10417 0.00000 0.00011 -0.00000 0.00011 3.10428 D72 -0.02530 0.00000 0.00002 -0.00001 0.00001 -0.02529 D73 2.85312 0.00000 0.00056 -0.00001 0.00055 2.85367 D74 -0.28944 0.00000 0.00056 -0.00001 0.00056 -0.28888 D75 -0.30118 0.00000 0.00066 -0.00000 0.00066 -0.30052 D76 2.83945 0.00000 0.00066 0.00000 0.00066 2.84011 D77 3.12806 0.00000 0.00004 0.00001 0.00005 3.12811 D78 -0.03445 0.00000 0.00012 0.00000 0.00012 -0.03433 D79 -0.01258 0.00000 0.00005 0.00000 0.00005 -0.01253 D80 3.10810 0.00000 0.00012 -0.00000 0.00012 3.10822 D81 -3.13121 -0.00000 -0.00007 -0.00001 -0.00008 -3.13129 D82 0.00521 -0.00000 -0.00005 -0.00001 -0.00006 0.00515 D83 0.00944 -0.00000 -0.00008 -0.00000 -0.00008 0.00936 D84 -3.13733 -0.00000 -0.00006 -0.00000 -0.00006 -3.13739 D85 0.00666 0.00000 0.00001 -0.00000 0.00001 0.00666 D86 3.13841 0.00000 0.00004 -0.00000 0.00004 3.13845 D87 -3.11423 -0.00000 -0.00007 0.00000 -0.00007 -3.11429 D88 0.01752 -0.00000 -0.00003 0.00000 -0.00003 0.01750 D89 3.14113 -0.00000 -0.00001 0.00000 -0.00001 3.14112 D90 0.00253 -0.00000 -0.00003 0.00000 -0.00003 0.00251 D91 0.00931 -0.00000 -0.00005 0.00000 -0.00005 0.00926 D92 -3.12929 -0.00000 -0.00007 0.00000 -0.00007 -3.12935 D93 3.13897 -0.00000 -0.00002 -0.00000 -0.00002 3.13895 D94 -0.00103 -0.00000 -0.00003 0.00000 -0.00002 -0.00106 D95 -0.00563 -0.00000 0.00000 -0.00000 -0.00000 -0.00563 D96 3.13755 -0.00000 -0.00001 0.00000 -0.00001 3.13755 D97 -0.00044 0.00000 0.00005 0.00000 0.00005 -0.00038 D98 -3.13681 0.00000 0.00003 0.00000 0.00004 -3.13678 D99 3.13956 0.00000 0.00006 -0.00000 0.00006 3.13962 D100 0.00318 0.00000 0.00004 0.00000 0.00004 0.00323 D101 -3.11108 0.00000 0.00005 -0.00000 0.00004 -3.11103 D102 0.01924 0.00000 0.00001 -0.00000 0.00000 0.01924 D103 -0.00135 0.00000 0.00003 -0.00000 0.00003 -0.00132 D104 3.12897 -0.00000 -0.00001 0.00000 -0.00001 3.12895 D105 -0.02422 0.00000 -0.00003 0.00000 -0.00002 -0.02424 D106 3.10852 -0.00000 -0.00004 0.00000 -0.00004 3.10847 D107 -3.13341 0.00000 -0.00001 0.00000 -0.00001 -3.13342 D108 -0.00067 -0.00000 -0.00002 -0.00000 -0.00003 -0.00070 D109 -3.14077 -0.00000 -0.00002 0.00000 -0.00001 -3.14079 D110 0.00246 0.00000 -0.00001 0.00000 -0.00000 0.00246 D111 0.01217 0.00000 0.00003 -0.00000 0.00003 0.01220 D112 -3.12778 0.00000 0.00004 0.00000 0.00004 -3.12774 D113 -3.14140 -0.00000 -0.00001 -0.00000 -0.00001 -3.14142 D114 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D115 -0.00146 -0.00000 -0.00003 -0.00000 -0.00003 -0.00148 D116 3.13817 -0.00000 -0.00001 -0.00000 -0.00001 3.13816 D117 -0.00058 0.00000 0.00003 -0.00000 0.00003 -0.00055 D118 3.14121 -0.00000 0.00002 0.00000 0.00002 3.14123 D119 -3.14017 0.00000 0.00001 -0.00000 0.00001 -3.14016 D120 0.00162 -0.00000 -0.00000 0.00000 0.00000 0.00162 D121 3.13452 -0.00000 -0.00002 0.00000 -0.00002 3.13450 D122 0.00166 -0.00000 -0.00001 0.00000 -0.00000 0.00165 D123 -0.00726 -0.00000 -0.00001 -0.00000 -0.00001 -0.00727 D124 -3.14012 0.00000 0.00001 -0.00000 0.00001 -3.14012 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002809 0.000006 NO RMS Displacement 0.000435 0.000004 NO Predicted change in Energy=-9.492964D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003773 7.875856 6.630623 2 9 0 -2.037084 10.798573 2.859690 3 9 0 2.342601 9.517435 -0.057254 4 8 0 1.068594 8.394164 4.422536 5 7 0 1.132128 11.116292 5.112673 6 7 0 2.111199 10.810106 5.992716 7 7 0 2.805831 12.410449 4.557042 8 7 0 -0.505511 7.375332 6.474934 9 7 0 3.789770 4.383129 12.018227 10 6 0 3.087546 11.612208 5.620297 11 6 0 1.571233 12.065096 4.263139 12 6 0 -0.112796 10.386891 5.120414 13 6 0 -0.073829 9.166319 4.164556 14 6 0 -1.363119 8.304707 4.346909 15 6 0 -1.346703 7.084819 3.417741 16 6 0 -1.492446 7.846116 5.774242 17 6 0 -2.215777 7.205933 8.006256 18 6 0 -0.890223 7.012845 7.750484 19 6 0 3.003139 4.832214 11.299010 20 6 0 0.112349 6.461145 8.677359 21 6 0 -0.129549 6.399325 10.052943 22 6 0 0.812062 5.864708 10.914095 23 6 0 2.024156 5.386732 10.408792 24 6 0 2.280241 5.453817 9.037457 25 6 0 1.330427 5.987095 8.183014 26 6 0 0.038922 9.658081 2.727419 27 6 0 1.155308 9.346524 1.957404 28 6 0 1.257512 9.832318 0.665279 29 6 0 0.283498 10.631407 0.093072 30 6 0 -0.835486 10.950590 0.851883 31 6 0 -0.934496 10.461560 2.140388 32 1 0 4.036711 11.628258 6.136304 33 1 0 0.961941 12.462335 3.463963 34 1 0 0.964668 8.014311 5.313053 35 1 0 -2.224801 8.931017 4.106034 36 1 0 -2.763729 6.974746 8.906715 37 1 0 -1.055254 6.790094 10.460467 38 1 0 0.620001 5.822150 11.979960 39 1 0 3.222472 5.086027 8.647936 40 1 0 1.524371 6.036314 7.118727 41 1 0 1.942337 8.734954 2.376406 42 1 0 0.407598 10.991372 -0.920771 43 1 0 -1.632804 11.571849 0.462181 44 1 0 -0.928387 11.056390 4.845512 45 1 0 -0.261993 10.050231 6.145768 46 1 0 -0.449007 6.493716 3.603847 47 1 0 -2.225227 6.458710 3.588126 48 1 0 -1.343980 7.398748 2.372394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867925 0.000000 3 F 8.718153 5.415858 0.000000 4 O 4.661380 4.227163 4.790966 0.000000 5 N 5.469028 3.901382 5.545245 2.808969 0.000000 6 N 5.931246 5.198484 6.190855 3.064191 1.351594 7 N 7.655963 5.378939 5.465880 4.377972 2.187431 8 N 2.552661 5.209058 7.441091 2.779957 4.304927 9 N 9.347601 12.609082 13.201237 9.010423 10.004260 10 C 7.217011 5.877481 6.097344 3.983291 2.080211 11 C 6.639683 4.073537 5.074582 3.708612 1.347127 12 C 4.116282 2.997205 5.795961 2.419437 1.442886 13 C 4.041207 2.867280 4.877099 1.402822 2.481059 14 C 2.844470 2.980841 5.882153 2.434533 3.836360 15 C 3.700572 3.818378 5.621759 2.925348 5.026945 16 C 1.737349 4.184285 7.176855 2.947269 4.245011 17 C 1.721075 6.279023 9.546835 5.004202 5.905268 18 C 2.542827 6.290221 8.813903 4.101249 5.280741 19 C 8.193935 11.498843 12.302534 7.982220 9.014493 20 C 3.987575 7.568264 9.518845 4.770166 5.951246 21 C 4.706759 8.644938 10.865092 6.092323 6.946069 22 C 6.078935 9.865804 11.664281 6.971677 7.831862 23 C 6.763903 10.137585 11.256209 6.767053 7.853181 24 C 6.291258 9.239616 9.961458 5.604571 6.984677 25 C 4.976206 7.926425 9.021630 4.472553 5.981219 26 C 5.260164 2.372344 3.616783 2.351837 3.001819 27 C 6.426491 3.621316 2.344723 2.644123 3.617781 28 C 7.587597 4.074734 1.341127 4.027525 4.630726 29 C 7.819129 3.614861 2.345941 4.936182 5.113872 30 C 6.895600 2.344832 3.602873 4.786481 4.696093 31 C 5.579424 1.358923 4.057138 3.673513 3.678870 32 H 7.993327 6.950939 6.759123 4.712333 3.121944 33 H 6.840352 3.482442 4.793499 4.180939 2.135191 34 H 4.183741 4.773009 5.744413 0.973709 3.112954 35 H 2.844945 2.253081 6.207900 3.351841 4.130099 36 H 2.459719 7.191396 10.625094 6.067067 6.835558 37 H 4.432078 8.648913 11.384475 6.598514 7.218001 38 H 6.779739 10.724002 12.708935 7.995696 8.686187 39 H 7.114691 9.685035 9.807747 5.782470 7.296007 40 H 4.911848 7.314538 8.017632 3.610628 5.475791 41 H 6.580305 4.508644 2.587507 2.250825 3.716769 42 H 8.852539 4.506166 2.581160 5.977737 6.078075 43 H 7.320491 2.551362 4.504916 5.751491 5.429499 44 H 4.196384 2.288922 6.091376 3.354742 2.078626 45 H 3.532753 3.809103 6.748723 2.735424 2.036503 46 H 4.195058 4.648392 5.508141 2.566139 5.113194 47 H 3.445464 4.404592 6.596184 3.910432 5.940467 48 H 4.595112 3.503806 4.897235 3.318803 5.240265 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344810 6.324215 0.000000 9 N 8.968301 11.003422 7.624356 0.000000 10 C 1.317315 1.359067 5.620639 9.679163 0.000000 11 C 2.204088 1.315250 5.585588 11.138937 2.084753 12 C 2.426144 3.595909 3.325423 9.942586 3.463160 13 C 3.289157 4.355556 2.954968 9.974290 4.253922 14 C 4.588746 5.855034 2.475423 10.038932 5.689420 15 C 5.697837 6.848642 3.184091 10.375493 6.709029 16 C 4.671105 6.386698 1.298710 8.881522 5.931566 17 C 5.980562 8.012529 2.301881 7.754401 7.296115 18 C 5.149512 7.279631 1.380734 6.857942 6.443173 19 C 8.042854 10.145083 6.484580 1.156607 8.844389 20 C 5.487820 7.721793 2.463365 5.385441 6.688115 21 C 6.400108 8.657655 3.727745 4.825810 7.561230 22 C 7.096808 9.339912 4.870742 3.504415 8.138542 23 C 6.994447 9.175326 5.082223 2.591310 7.925720 24 C 6.163509 8.291266 4.244897 3.508567 7.089040 25 C 5.354292 7.522232 2.866253 4.830107 6.426265 26 C 4.035302 4.310318 4.421676 11.323122 4.634811 27 C 4.397674 4.343960 5.201153 11.523708 4.720556 28 C 5.483287 4.918320 6.549590 12.845054 5.573979 29 C 6.178853 5.427172 7.207824 13.912018 6.274941 30 C 5.927129 5.396164 6.671586 13.755427 6.210129 31 C 4.923228 4.860909 5.338269 12.523486 5.441561 32 H 2.097042 2.149641 6.231679 9.335411 1.080478 33 H 3.231910 2.144165 6.090727 12.101472 3.144947 34 H 3.097248 4.825709 1.979820 8.131792 4.188779 35 H 5.088363 6.133280 3.314785 10.929828 6.140261 36 H 6.853196 8.915522 3.342690 7.703657 8.157452 37 H 6.793211 9.019246 4.065611 5.629773 7.990170 38 H 7.934133 10.162837 5.829620 3.481333 8.947562 39 H 6.407043 8.399772 4.884743 3.489234 7.195543 40 H 4.939773 6.988131 2.515523 5.645366 5.981589 41 H 4.172825 4.360054 4.963715 10.738534 4.484744 42 H 7.122599 6.145872 8.282872 14.917293 7.095994 43 H 6.721951 6.096936 7.418540 14.650058 6.992103 44 H 3.258192 3.982597 4.047719 10.873880 4.127584 45 H 2.496573 4.184045 2.706055 9.111455 3.733003 46 H 5.558109 6.819846 3.003928 9.655237 6.540049 47 H 6.597066 7.853251 3.482999 10.561951 7.675534 48 H 6.056596 6.863729 4.187412 11.335407 6.923911 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334495 1.550799 0.000000 14 C 4.770531 2.548942 1.561376 0.000000 15 C 5.833713 3.914754 2.551585 1.533542 0.000000 16 C 5.428569 2.964197 2.519226 1.504763 2.480708 17 C 7.208595 4.782166 4.815570 3.914735 4.671663 18 C 6.614045 4.348086 4.261787 3.671084 4.357317 19 C 10.191586 8.873473 8.896777 8.913704 9.279534 20 C 7.281343 5.302267 5.264791 4.932396 5.493759 21 C 8.277406 6.342776 6.506340 6.140928 6.780654 22 C 9.124493 7.407580 7.565826 7.335730 7.895838 23 C 9.087065 7.585190 7.594558 7.532240 7.944872 24 C 8.185708 6.738328 6.562734 6.588086 6.884482 25 C 7.236402 5.551632 5.312947 5.228978 5.574930 26 C 3.240392 2.506114 1.523123 2.533789 3.003028 27 C 3.588877 3.563015 2.532739 3.624581 3.675316 28 C 4.245976 4.693988 3.802757 4.770294 4.680463 29 C 4.593820 5.048861 4.341791 5.120548 5.127306 30 C 4.321005 4.365821 3.838951 4.415235 4.667885 31 C 3.654597 3.092138 2.552577 3.115199 3.633720 32 H 3.127004 4.448756 5.181262 6.588329 7.550799 33 H 1.080609 2.864674 3.525248 4.844726 5.852321 34 H 4.228369 2.612886 1.929934 2.536997 3.130272 35 H 4.925140 2.758460 2.164595 1.092145 2.157140 36 H 8.140415 5.745107 5.875937 4.952004 5.670002 37 H 8.551664 6.507023 6.800599 6.305905 7.054913 38 H 9.971387 8.272076 8.529093 8.267970 8.875464 39 H 8.405977 7.187947 6.900369 7.063029 7.226858 40 H 6.671042 5.059752 4.591112 4.600672 4.799972 41 H 3.845430 3.805528 2.729191 3.872212 3.824278 42 H 5.420318 6.093613 5.424310 6.172686 6.096016 43 H 4.995641 5.041198 4.682366 5.083115 5.380578 44 H 2.757671 1.090408 2.183194 2.830080 4.241096 45 H 3.311298 1.089473 2.177592 2.737740 4.172816 46 H 5.962912 4.191638 2.756440 2.160423 1.090823 47 H 6.804434 4.716023 3.505985 2.174095 1.092176 48 H 5.817920 4.242219 2.819474 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734141 6.611645 5.701355 0.000000 20 C 3.594663 2.534810 1.472624 4.228845 0.000000 21 C 4.717836 3.031813 2.501270 3.717828 1.398058 22 C 5.971166 4.407065 3.771529 2.452554 2.418330 23 C 6.316179 5.201799 4.266668 1.434707 2.794142 24 C 5.532163 4.934315 3.760147 2.454301 2.417464 25 C 4.150512 3.753981 2.484055 3.720369 1.397431 26 C 3.861533 6.242020 5.752544 10.273643 6.754819 27 C 4.881606 7.248100 6.571912 10.538456 7.387217 28 C 6.132599 8.535314 7.922268 11.879582 8.767533 29 C 6.571721 8.977680 8.550296 12.907367 9.545175 30 C 5.856533 8.192235 7.943521 12.700867 9.071471 31 C 4.511845 6.830021 6.585496 11.448792 7.735062 32 H 6.708746 7.883355 6.941346 8.596977 6.968259 33 H 5.715845 7.639377 7.176470 11.125340 7.994723 34 H 2.505673 4.245238 3.222518 7.079038 3.802279 35 H 2.120442 4.264707 4.329260 9.791345 5.697329 36 H 3.491108 1.079132 2.201897 6.600779 2.930566 37 H 4.823591 2.746432 2.724126 4.583339 2.156613 38 H 6.860744 5.074133 4.646182 2.668897 3.401941 39 H 6.173059 5.871994 4.629504 2.672212 3.400688 40 H 3.766193 4.018012 2.680110 4.594711 2.145605 41 H 4.912541 7.164009 6.314251 9.796404 6.944140 42 H 7.637146 10.045071 9.628275 13.928212 10.617638 43 H 6.489898 8.735797 8.628748 13.577610 9.831277 44 H 3.389183 5.145259 4.979013 9.790041 6.073094 45 H 2.551503 3.920295 3.492205 8.027745 4.408018 46 H 2.761949 4.796867 4.202233 8.596129 5.104577 47 H 2.690904 4.480882 4.406191 9.457220 5.600407 48 H 3.434348 5.704175 5.410976 10.255194 6.538546 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019425 9.055887 9.010498 7.906701 6.701316 27 C 8.710602 9.615777 9.373410 8.157560 7.076344 28 C 10.091462 10.999026 10.737180 9.503189 8.444370 29 C 10.829596 11.836187 11.702589 10.525989 9.386845 30 C 10.289405 11.394240 11.422285 10.340497 9.114436 31 C 8.930745 10.057804 10.142682 9.109422 7.852645 32 H 7.748517 8.151328 7.826952 7.044543 6.582987 33 H 9.020316 9.952668 9.971114 9.051026 8.020845 34 H 5.125626 6.001312 5.830373 4.707233 3.532712 35 H 6.794503 8.060675 8.386916 7.530289 6.158578 36 H 2.929821 4.248299 5.263257 5.269910 4.273326 37 H 1.084300 2.132835 3.384503 3.864727 3.394565 38 H 2.146708 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398807 2.151046 1.083880 2.146605 40 H 3.387749 3.865442 3.390615 2.142933 1.082932 41 H 8.287164 9.077883 8.702673 7.433010 6.453050 42 H 11.907889 12.903888 12.743008 11.547190 10.429444 43 H 10.999886 12.156945 12.270457 11.237330 9.979051 44 H 7.031624 8.173764 8.474233 7.697826 6.476026 45 H 5.349081 6.434993 6.719232 5.995985 4.816144 46 H 6.457693 7.444842 7.324564 6.168817 4.938807 47 H 6.796267 7.952847 8.107273 7.141726 5.829072 48 H 7.839931 8.942172 8.942944 7.832036 6.550459 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383716 0.000000 30 C 2.439837 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716026 2.388276 1.381738 32 H 5.611097 5.565249 6.393861 7.183382 7.219601 33 H 3.042746 3.466322 3.851881 3.895574 3.512703 34 H 3.200702 3.615455 4.999271 5.878894 5.635985 35 H 2.748389 4.026710 4.977715 5.028594 4.074110 36 H 7.296495 8.323287 9.605070 10.016839 9.187262 37 H 8.320013 9.150082 10.514263 11.136913 10.472961 38 H 10.033023 10.637641 12.021226 12.827327 12.339102 39 H 8.129649 8.196842 9.492690 10.610114 10.565915 40 H 5.882801 6.142715 7.491853 8.486135 8.306165 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716114 3.950518 4.873485 4.922902 3.996110 45 H 3.453902 4.477313 5.691409 6.104953 5.400440 46 H 3.319549 3.663757 4.763786 5.475636 5.252275 47 H 4.012874 4.735688 5.661602 5.993372 5.440165 48 H 2.672648 3.195699 3.950224 4.277158 3.896935 31 32 33 34 35 31 C 0.000000 32 H 6.483936 0.000000 33 H 3.058011 4.158280 0.000000 34 H 4.434146 4.814125 4.817059 0.000000 35 H 2.805568 7.113623 4.799770 3.531283 0.000000 36 H 7.828610 8.693465 8.580082 5.281671 5.211907 37 H 9.094941 8.248292 9.230085 5.663450 6.806630 38 H 10.988984 8.918134 10.804221 7.026522 8.930659 39 H 9.408768 7.054932 9.294810 4.979354 8.067565 40 H 7.100189 6.208611 7.413999 2.736092 5.613547 41 H 3.363486 5.185986 4.004663 3.177902 4.516092 42 H 3.384171 7.961055 4.657996 6.930641 6.036833 43 H 2.129966 8.021362 4.066493 6.552396 4.538956 44 H 2.769757 5.161916 2.731062 3.613378 2.597061 45 H 4.082219 4.579205 3.808981 2.518547 3.043972 46 H 4.256900 7.273138 6.134718 2.689252 3.057135 47 H 4.448004 8.510540 6.798307 3.945972 2.525972 48 H 3.098761 7.810737 5.669983 3.788964 2.475722 36 37 38 39 40 36 H 0.000000 37 H 2.316707 0.000000 38 H 4.714122 2.460133 0.000000 39 H 6.282422 4.948540 4.291517 0.000000 40 H 4.739763 4.288341 4.949276 2.474889 0.000000 41 H 8.239559 8.838556 10.122315 7.367870 5.472382 42 H 11.080166 12.219790 13.899455 11.591237 9.509643 43 H 9.681038 11.097949 13.068795 11.517212 9.215178 44 H 6.043316 7.053021 8.983047 8.205687 6.031973 45 H 4.831161 5.465747 7.258952 6.560919 4.499919 46 H 5.806009 6.889747 8.470718 6.395638 4.056824 47 H 5.370630 6.979092 8.883885 7.560645 5.167499 48 H 6.700210 8.116080 9.932181 8.098370 5.710634 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441465 5.919384 4.469395 0.000000 45 H 4.560385 7.160312 6.041324 1.774008 0.000000 46 H 3.499755 6.436991 6.087600 4.752845 4.375515 47 H 4.900830 6.914257 6.022183 4.939785 4.826472 48 H 3.547582 5.178794 4.598598 4.434791 4.737025 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338055 0.0735399 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1349565207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0938499452 Hartrees. 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-44707.chk" B after Tr= -0.000356 -0.000133 0.000234 Rot= 1.000000 0.000007 -0.000006 0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827039 A.U. after 6 cycles NFock= 6 Conv=0.72D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000162 -0.000000384 -0.000000255 2 9 0.000000071 -0.000000162 -0.000000216 3 9 0.000000497 0.000000271 0.000000028 4 8 0.000000034 0.000000197 -0.000000071 5 7 -0.000000109 -0.000000081 0.000000051 6 7 -0.000000135 0.000000149 0.000000308 7 7 -0.000000236 0.000000283 0.000000194 8 7 -0.000000091 -0.000000107 -0.000000161 9 7 -0.000000078 0.000000095 0.000000167 10 6 -0.000000441 0.000000032 0.000000280 11 6 -0.000000135 0.000000303 0.000000102 12 6 -0.000000306 -0.000000104 0.000000062 13 6 0.000000162 -0.000000085 -0.000000013 14 6 0.000000022 -0.000000015 -0.000000220 15 6 0.000000176 -0.000000007 -0.000000088 16 6 0.000000043 -0.000000213 -0.000000101 17 6 -0.000000195 -0.000000361 -0.000000176 18 6 -0.000000131 -0.000000124 -0.000000245 19 6 -0.000000122 0.000000026 0.000000296 20 6 -0.000000207 0.000000128 -0.000000150 21 6 -0.000000373 -0.000000273 -0.000000029 22 6 -0.000000023 -0.000000136 0.000000031 23 6 -0.000000174 0.000000086 -0.000000211 24 6 -0.000000032 -0.000000034 0.000000095 25 6 0.000000395 -0.000000015 -0.000000106 26 6 0.000000184 0.000000058 -0.000000288 27 6 0.000000000 0.000000183 0.000000256 28 6 0.000000138 0.000000336 0.000000247 29 6 0.000000209 0.000000112 0.000000042 30 6 0.000000062 -0.000000071 0.000000265 31 6 0.000000291 0.000000047 -0.000000133 32 1 -0.000000299 0.000000356 0.000000432 33 1 -0.000000228 0.000000098 0.000000242 34 1 0.000000003 0.000000085 0.000000106 35 1 0.000000230 -0.000000295 -0.000000123 36 1 -0.000000194 -0.000000344 -0.000000167 37 1 -0.000000398 -0.000000193 -0.000000119 38 1 -0.000000302 -0.000000148 -0.000000008 39 1 0.000000007 0.000000147 0.000000121 40 1 0.000000090 0.000000030 0.000000004 41 1 0.000000259 0.000000235 0.000000114 42 1 0.000000317 0.000000207 0.000000051 43 1 0.000000182 -0.000000052 -0.000000059 44 1 -0.000000227 -0.000000122 0.000000010 45 1 -0.000000237 0.000000043 0.000000076 46 1 0.000000388 0.000000001 -0.000000108 47 1 0.000000347 -0.000000131 -0.000000268 48 1 0.000000404 -0.000000047 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000497 RMS 0.000000199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000440 RMS 0.000000074 Search for a local minimum. Step number 251 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 DE= -9.62D-09 DEPred=-9.49D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.54D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 1 1 -1 1 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00011 0.00175 0.00284 0.00301 0.00346 Eigenvalues --- 0.00384 0.00540 0.00793 0.00901 0.01042 Eigenvalues --- 0.01428 0.01508 0.01621 0.01645 0.01716 Eigenvalues --- 0.01842 0.01953 0.01987 0.02046 0.02101 Eigenvalues --- 0.02144 0.02165 0.02195 0.02247 0.02275 Eigenvalues --- 0.02340 0.02409 0.02506 0.02560 0.02761 Eigenvalues --- 0.03052 0.03355 0.03409 0.04118 0.04228 Eigenvalues --- 0.04230 0.04556 0.04926 0.05036 0.05260 Eigenvalues --- 0.05450 0.05488 0.05832 0.06170 0.06512 Eigenvalues --- 0.07492 0.07675 0.08113 0.08541 0.09983 Eigenvalues --- 0.11180 0.11713 0.11768 0.13330 0.13552 Eigenvalues --- 0.13911 0.14306 0.14655 0.14755 0.15028 Eigenvalues --- 0.15410 0.15452 0.15756 0.15820 0.16294 Eigenvalues --- 0.16673 0.17308 0.17731 0.18362 0.19211 Eigenvalues --- 0.19911 0.20468 0.20957 0.21221 0.21979 Eigenvalues --- 0.22047 0.22239 0.22523 0.22738 0.23007 Eigenvalues --- 0.23584 0.23925 0.24660 0.25201 0.25756 Eigenvalues --- 0.26808 0.27207 0.27709 0.28097 0.28872 Eigenvalues --- 0.30478 0.31070 0.31842 0.32131 0.32992 Eigenvalues --- 0.33542 0.33860 0.34195 0.34505 0.34888 Eigenvalues --- 0.35009 0.35282 0.35340 0.35605 0.35630 Eigenvalues --- 0.35753 0.35921 0.35991 0.36188 0.36414 Eigenvalues --- 0.36881 0.37224 0.38254 0.38886 0.39486 Eigenvalues --- 0.40372 0.40484 0.41839 0.42429 0.43546 Eigenvalues --- 0.43656 0.44978 0.45855 0.46214 0.46381 Eigenvalues --- 0.47747 0.48166 0.49199 0.49572 0.51091 Eigenvalues --- 0.51833 0.52216 0.53928 0.56468 0.57148 Eigenvalues --- 0.61509 0.64276 1.27254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-3.79211540D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.02386 -0.02386 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 -0.00000 -0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 -0.00000 -0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 -0.00000 -0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 -0.00000 0.00000 0.00000 2.53436 R5 2.65095 -0.00000 0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 0.00000 0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 0.00000 0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 0.00000 -0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 -0.00000 0.00000 -0.00000 0.00000 2.48936 R11 2.56827 0.00000 0.00000 -0.00000 -0.00000 2.56826 R12 2.48546 -0.00000 -0.00000 0.00000 0.00000 2.48546 R13 2.45421 -0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 0.00000 -0.00000 0.00000 0.00000 2.60921 R15 2.18567 0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 0.00000 0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 0.00000 0.00000 2.04206 R18 2.93059 -0.00000 0.00000 -0.00000 0.00000 2.93059 R19 2.06057 0.00000 0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 0.00000 -0.00000 0.00000 0.00000 2.05881 R21 2.95057 -0.00000 -0.00000 0.00001 0.00001 2.95058 R22 2.87829 0.00000 -0.00000 0.00000 -0.00000 2.87829 R23 2.89797 -0.00000 -0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 0.00000 0.00000 -0.00000 -0.00000 2.84359 R25 2.06386 -0.00000 0.00000 0.00000 0.00000 2.06386 R26 2.06136 0.00000 0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 0.00000 -0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 0.00000 -0.00000 0.00000 0.00000 2.57710 R30 2.03926 0.00000 0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 0.00000 -0.00000 0.00000 0.00000 2.78286 R32 2.71120 0.00000 0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 0.00000 -0.00000 -0.00000 -0.00000 2.64194 R34 2.64076 0.00000 -0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 0.00000 -0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 0.00000 0.00000 0.00000 0.00000 2.64087 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63929 -0.00000 0.00000 0.00000 0.00000 2.63929 R40 2.61616 0.00000 -0.00000 0.00000 0.00000 2.61617 R41 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R42 2.04644 0.00000 -0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 -0.00000 -0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 -0.00000 0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 0.00000 -0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R47 2.61484 -0.00000 -0.00000 0.00000 0.00000 2.61484 R48 2.62515 -0.00000 -0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 -0.00000 -0.00000 2.61110 R51 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 0.00000 -0.00000 0.00000 0.00000 1.55983 A2 1.87130 -0.00000 -0.00000 0.00000 -0.00000 1.87130 A3 1.91139 0.00000 -0.00000 0.00000 0.00000 1.91139 A4 2.10248 0.00000 -0.00000 0.00000 0.00000 2.10249 A5 2.26616 -0.00000 0.00000 -0.00001 -0.00001 2.26615 A6 1.78736 -0.00000 -0.00000 -0.00000 -0.00000 1.78736 A7 1.78767 -0.00000 -0.00000 0.00000 -0.00000 1.78767 A8 1.96260 0.00000 0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 0.00000 0.00000 0.00000 0.00000 2.00995 A10 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 -0.00000 -0.00000 -0.00000 -0.00000 2.14956 A12 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 -0.00000 -0.00000 0.00000 0.00000 2.14303 A14 2.21180 0.00000 -0.00000 0.00000 0.00000 2.21181 A15 1.95291 -0.00000 0.00000 -0.00000 -0.00000 1.95291 A16 1.91093 0.00000 -0.00000 0.00000 -0.00000 1.91093 A17 1.85398 0.00000 0.00000 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A36 1.90149 0.00000 0.00000 0.00000 0.00000 1.90150 A37 1.89358 -0.00000 -0.00000 0.00000 0.00000 1.89358 A38 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A39 1.98376 -0.00000 -0.00000 0.00000 0.00000 1.98377 A40 2.13780 0.00000 0.00000 -0.00000 -0.00000 2.13780 A41 2.16148 -0.00000 0.00000 -0.00000 -0.00000 2.16148 A42 1.92862 -0.00000 0.00000 -0.00000 0.00000 1.92862 A43 2.11514 0.00000 -0.00000 -0.00000 -0.00000 2.11514 A44 2.23918 0.00000 -0.00000 0.00000 0.00000 2.23918 A45 1.98987 0.00000 -0.00000 0.00000 -0.00000 1.98987 A46 2.08302 -0.00000 -0.00000 0.00000 0.00000 2.08302 A47 2.21023 -0.00000 0.00000 -0.00000 -0.00000 2.21023 A48 2.11537 -0.00000 0.00000 0.00000 0.00000 2.11537 A49 2.09193 0.00000 -0.00000 0.00000 0.00000 2.09193 A50 2.07588 -0.00000 -0.00000 -0.00000 -0.00000 2.07588 A51 2.10804 -0.00000 0.00000 0.00000 0.00000 2.10804 A52 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A53 2.07874 0.00000 -0.00000 -0.00000 -0.00000 2.07874 A54 2.09142 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.657325D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003772 7.875852 6.630614 2 9 0 -2.037072 10.798598 2.859704 3 9 0 2.342571 9.517399 -0.057273 4 8 0 1.068597 8.394166 4.422527 5 7 0 1.132131 11.116280 5.112687 6 7 0 2.111199 10.810094 5.992729 7 7 0 2.805833 12.410440 4.557058 8 7 0 -0.505509 7.375330 6.474926 9 7 0 3.789769 4.383150 12.018236 10 6 0 3.087547 11.612196 5.620310 11 6 0 1.571231 12.065091 4.263155 12 6 0 -0.112794 10.386885 5.120422 13 6 0 -0.073828 9.166320 4.164554 14 6 0 -1.363120 8.304704 4.346902 15 6 0 -1.346693 7.084820 3.417731 16 6 0 -1.492447 7.846111 5.774234 17 6 0 -2.215776 7.205936 8.006249 18 6 0 -0.890222 7.012843 7.750476 19 6 0 3.003137 4.832228 11.299016 20 6 0 0.112349 6.461146 8.677355 21 6 0 -0.129551 6.399325 10.052936 22 6 0 0.812058 5.864709 10.914092 23 6 0 2.024156 5.386738 10.408794 24 6 0 2.280246 5.453828 9.037458 25 6 0 1.330432 5.987104 8.183013 26 6 0 0.038921 9.658087 2.727419 27 6 0 1.155295 9.346513 1.957397 28 6 0 1.257494 9.832301 0.665269 29 6 0 0.283484 10.631401 0.093069 30 6 0 -0.835487 10.950602 0.851890 31 6 0 -0.934492 10.461576 2.140395 32 1 0 4.036712 11.628244 6.136315 33 1 0 0.961936 12.462335 3.463985 34 1 0 0.964681 8.014320 5.313048 35 1 0 -2.224801 8.931016 4.106025 36 1 0 -2.763728 6.974751 8.906708 37 1 0 -1.055256 6.790093 10.460461 38 1 0 0.619993 5.822150 11.979958 39 1 0 3.222481 5.086046 8.647941 40 1 0 1.524380 6.036326 7.118729 41 1 0 1.942322 8.734935 2.376391 42 1 0 0.407583 10.991362 -0.920776 43 1 0 -1.632801 11.571870 0.462195 44 1 0 -0.928383 11.056389 4.845529 45 1 0 -0.261991 10.050216 6.145774 46 1 0 -0.449002 6.493716 3.603851 47 1 0 -2.225221 6.458713 3.588098 48 1 0 -1.343951 7.398756 2.372387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867928 0.000000 3 F 8.718136 5.415856 0.000000 4 O 4.661383 4.227161 4.790957 0.000000 5 N 5.469019 3.901371 5.545275 2.808961 0.000000 6 N 5.931240 5.198474 6.190890 3.064190 1.351592 7 N 7.655954 5.378919 5.465926 4.377961 2.187430 8 N 2.552661 5.209057 7.441078 2.779960 4.304912 9 N 9.347601 12.609075 13.201243 9.010429 10.004234 10 C 7.217004 5.877466 6.097386 3.983285 2.080209 11 C 6.639672 4.073516 5.074623 3.708602 1.347128 12 C 4.116275 2.997199 5.795977 2.419435 1.442884 13 C 4.041204 2.867279 4.877096 1.402821 2.481055 14 C 2.844467 2.980852 5.882137 2.434537 3.836360 15 C 3.700576 3.818398 5.621722 2.925342 5.026939 16 C 1.737347 4.184290 7.176841 2.947273 4.245004 17 C 1.721075 6.279020 9.546820 5.004204 5.905250 18 C 2.542827 6.290219 8.813892 4.101252 5.280724 19 C 8.193936 11.498838 12.302539 7.982227 9.014469 20 C 3.987575 7.568260 9.518839 4.770171 5.951226 21 C 4.706758 8.644931 10.865087 6.092328 6.946048 22 C 6.078934 9.865798 11.664282 6.971684 7.831842 23 C 6.763904 10.137582 11.256211 6.767060 7.853160 24 C 6.291259 9.239612 9.961457 5.604575 6.984652 25 C 4.976207 7.926423 9.021625 4.472556 5.981194 26 C 5.260159 2.372343 3.616782 2.351833 3.001822 27 C 6.426480 3.621314 2.344722 2.644116 3.617798 28 C 7.587583 4.074731 1.341128 4.027518 4.630749 29 C 7.819118 3.614859 2.345942 4.936176 5.113890 30 C 6.895593 2.344830 3.602874 4.786476 4.696100 31 C 5.579422 1.358923 4.057137 3.673509 3.678869 32 H 7.993322 6.950924 6.759165 4.712328 3.121941 33 H 6.840336 3.482416 4.793543 4.180930 2.135192 34 H 4.183751 4.773010 5.744403 0.973709 3.112932 35 H 2.844946 2.253091 6.207881 3.351843 4.130101 36 H 2.459717 7.191391 10.625080 6.067070 6.835538 37 H 4.432078 8.648907 11.384470 6.598519 7.217981 38 H 6.779738 10.723995 12.708937 7.995703 8.686168 39 H 7.114692 9.685031 9.807746 5.782473 7.295979 40 H 4.911850 7.314538 8.017625 3.610630 5.475765 41 H 6.580295 4.508644 2.587502 2.250821 3.716791 42 H 8.852527 4.506165 2.581160 5.977730 6.078095 43 H 7.320485 2.551359 4.504918 5.751485 5.429501 44 H 4.196378 2.288919 6.091396 3.354742 2.078624 45 H 3.532746 3.809100 6.748735 2.735424 2.036502 46 H 4.195050 4.648411 5.508118 2.566134 5.113185 47 H 3.445480 4.404607 6.596136 3.910433 5.940464 48 H 4.595120 3.503829 4.897177 3.318780 5.240249 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344799 6.324202 0.000000 9 N 8.968274 11.003395 7.624359 0.000000 10 C 1.317315 1.359067 5.620627 9.679136 0.000000 11 C 2.204089 1.315251 5.585574 11.138914 2.084754 12 C 2.426143 3.595906 3.325412 9.942569 3.463157 13 C 3.289158 4.355550 2.954964 9.974288 4.253919 14 C 4.588749 5.855032 2.475422 10.038935 5.689420 15 C 5.697833 6.848632 3.184089 10.375498 6.709021 16 C 4.671103 6.386691 1.298711 8.881524 5.931562 17 C 5.980547 8.012512 2.301881 7.754401 7.296100 18 C 5.149497 7.279615 1.380735 6.857943 6.443159 19 C 8.042830 10.145059 6.484583 1.156607 8.844365 20 C 5.487802 7.721775 2.463367 5.385441 6.688097 21 C 6.400089 8.657637 3.727746 4.825810 7.561212 22 C 7.096789 9.339894 4.870745 3.504414 8.138525 23 C 6.994426 9.175305 5.082226 2.591309 7.925699 24 C 6.163484 8.291241 4.244899 3.508569 7.089014 25 C 5.354267 7.522208 2.866254 4.830108 6.426240 26 C 4.035308 4.310317 4.421672 11.323123 4.634812 27 C 4.397695 4.343980 5.201144 11.523711 4.720577 28 C 5.483312 4.918350 6.549580 12.845058 5.574006 29 C 6.178872 5.427193 7.207816 13.912020 6.274960 30 C 5.927135 5.396166 6.671580 13.755425 6.210131 31 C 4.923228 4.860901 5.338267 12.523484 5.441556 32 H 2.097042 2.149639 6.231670 9.335382 1.080478 33 H 3.231912 2.144169 6.090712 12.101450 3.144948 34 H 3.097229 4.825685 1.979830 8.131794 4.188757 35 H 5.088367 6.133277 3.314787 10.929832 6.140262 36 H 6.853178 8.915503 3.342691 7.703657 8.157434 37 H 6.793194 9.019228 4.065614 5.629770 7.990154 38 H 7.934116 10.162820 5.829623 3.481331 8.947546 39 H 6.407013 8.399742 4.884744 3.489237 7.195511 40 H 4.939746 6.988105 2.515525 5.645366 5.981561 41 H 4.172854 4.360080 4.963708 10.738542 4.484772 42 H 7.122620 6.145897 8.282864 14.917295 7.096016 43 H 6.721952 6.096931 7.418535 14.650053 6.992100 44 H 3.258188 3.982592 4.047710 10.873859 4.127578 45 H 2.496572 4.184044 2.706041 9.111433 3.733002 46 H 5.558101 6.819837 3.003915 9.655234 6.540039 47 H 6.597068 7.853244 3.483012 10.561974 7.675531 48 H 6.056580 6.863707 4.187405 11.335404 6.923890 11 12 13 14 15 11 C 0.000000 12 C 2.527295 0.000000 13 C 3.334489 1.550799 0.000000 14 C 4.770528 2.548945 1.561379 0.000000 15 C 5.833705 3.914753 2.551582 1.533540 0.000000 16 C 5.428561 2.964194 2.519226 1.504762 2.480709 17 C 7.208576 4.782151 4.815565 3.914733 4.671667 18 C 6.614028 4.348073 4.261783 3.671083 4.357319 19 C 10.191565 8.873458 8.896775 8.913707 9.279539 20 C 7.281325 5.302253 5.264788 4.932396 5.493761 21 C 8.277387 6.342761 6.506336 6.140927 6.780655 22 C 9.124475 7.407566 7.565824 7.335731 7.895841 23 C 9.087046 7.585176 7.594558 7.532244 7.944877 24 C 8.185686 6.738312 6.562732 6.588089 6.884486 25 C 7.236380 5.551615 5.312944 5.228980 5.574934 26 C 3.240390 2.506118 1.523123 2.533789 3.003024 27 C 3.588898 3.563025 2.532737 3.624571 3.675292 28 C 4.246006 4.694000 3.802755 4.770282 4.680437 29 C 4.593842 5.048871 4.341788 5.120539 5.127289 30 C 4.321008 4.365825 3.838949 4.415233 4.667884 31 C 3.654588 3.092139 2.552577 3.115203 3.633727 32 H 3.127005 4.448754 5.181260 6.588331 7.550791 33 H 1.080610 2.864667 3.525240 4.844721 5.852313 34 H 4.228348 2.612876 1.929933 2.537009 3.130278 35 H 4.925137 2.758464 2.164596 1.092146 2.157142 36 H 8.140394 5.745092 5.875931 4.952001 5.670007 37 H 8.551645 6.507009 6.800595 6.305904 7.054916 38 H 9.971370 8.272063 8.529091 8.267971 8.875467 39 H 8.405952 7.187930 6.900365 7.063032 7.226862 40 H 6.671020 5.059736 4.591109 4.600676 4.799977 41 H 3.845456 3.805541 2.729191 3.872204 3.824250 42 H 5.420343 6.093624 5.424308 6.172678 6.095999 43 H 4.995637 5.041199 4.682364 5.083114 5.380583 44 H 2.757664 1.090407 2.183198 2.830088 4.241103 45 H 3.311296 1.089474 2.177592 2.737743 4.172813 46 H 5.962905 4.191632 2.756439 2.160420 1.090822 47 H 6.804427 4.716025 3.505985 2.174094 1.092175 48 H 5.817901 4.242211 2.819461 2.172515 1.091470 16 17 18 19 20 16 C 0.000000 17 C 2.432061 0.000000 18 C 2.227676 1.363744 0.000000 19 C 7.734144 6.611646 5.701356 0.000000 20 C 3.594664 2.534810 1.472625 4.228846 0.000000 21 C 4.717835 3.031812 2.501269 3.717828 1.398057 22 C 5.971167 4.407064 3.771530 2.452553 2.418331 23 C 6.316182 5.201800 4.266670 1.434706 2.794144 24 C 5.532165 4.934317 3.760148 2.454303 2.417465 25 C 4.150514 3.753982 2.484056 3.720370 1.397431 26 C 3.861531 6.242015 5.752540 10.273644 6.754817 27 C 4.881597 7.248089 6.571904 10.538459 7.387212 28 C 6.132589 8.535302 7.922259 11.879586 8.767528 29 C 6.571713 8.977669 8.550288 12.907369 9.545170 30 C 5.856529 8.192227 7.943515 12.700865 9.071467 31 C 4.511846 6.830016 6.585493 11.448790 7.735060 32 H 6.708743 7.883341 6.941334 8.596952 6.968243 33 H 5.715835 7.639355 7.176451 11.125320 7.994704 34 H 2.505686 4.245247 3.222526 7.079041 3.802286 35 H 2.120444 4.264708 4.329262 9.791349 5.697331 36 H 3.491106 1.079132 2.201897 6.600779 2.930566 37 H 4.823591 2.746432 2.724128 4.583336 2.156612 38 H 6.860745 5.074132 4.646183 2.668896 3.401942 39 H 6.173061 5.871996 4.629505 2.672215 3.400688 40 H 3.766196 4.018015 2.680111 4.594712 2.145604 41 H 4.912533 7.164002 6.314246 9.796412 6.944139 42 H 7.637138 10.045061 9.628267 13.928214 10.617633 43 H 6.489895 8.735788 8.628742 13.577606 9.831271 44 H 3.389181 5.145243 4.979000 9.790022 6.073078 45 H 2.551498 3.920277 3.492188 8.027725 4.407999 46 H 2.761940 4.796859 4.202222 8.596125 5.104568 47 H 2.690915 4.480903 4.406208 9.457242 5.600426 48 H 3.434347 5.704179 5.410974 10.255191 6.538543 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406330 1.397486 0.000000 24 C 2.780698 2.417882 1.396655 0.000000 25 C 2.407922 2.782532 2.407445 1.384415 0.000000 26 C 8.019421 9.055886 9.010499 7.906701 6.701315 27 C 8.710597 9.615776 9.373411 8.157559 7.076341 28 C 10.091458 10.999026 10.737182 9.503188 8.444367 29 C 10.829590 11.836185 11.702590 10.525987 9.386841 30 C 10.289399 11.394236 11.422283 10.340495 9.114433 31 C 8.930740 10.057801 10.142681 9.109420 7.852643 32 H 7.748501 8.151311 7.826931 7.044516 6.582961 33 H 9.020295 9.952649 9.971096 9.051006 8.020825 34 H 5.125632 6.001318 5.830378 4.707235 3.532716 35 H 6.794504 8.060678 8.386920 7.530293 6.158582 36 H 2.929820 4.248297 5.263258 5.269912 4.273327 37 H 1.084299 2.132833 3.384502 3.864727 3.394564 38 H 2.146709 1.083868 2.151700 3.398589 3.866358 39 H 3.864561 3.398808 2.151046 1.083879 2.146605 40 H 3.387747 3.865442 3.390615 2.142932 1.082931 41 H 8.287164 9.077887 8.702679 7.433012 6.453050 42 H 11.907884 12.903886 12.743009 11.547189 10.429441 43 H 10.999878 12.156939 12.270453 11.237326 9.979048 44 H 7.031605 8.173746 8.474216 7.697808 6.476009 45 H 5.349062 6.434975 6.719214 5.995964 4.816122 46 H 6.457682 7.444834 7.324558 6.168812 4.938802 47 H 6.796285 7.952867 8.107295 7.141746 5.829093 48 H 7.839928 8.942170 8.942941 7.832031 6.550455 26 27 28 29 30 26 C 0.000000 27 C 1.391511 0.000000 28 C 2.401611 1.384207 0.000000 29 C 2.819034 2.426254 1.383716 0.000000 30 C 2.439835 2.785401 2.380335 1.389171 0.000000 31 C 1.392021 2.375723 2.716024 2.388274 1.381736 32 H 5.611099 5.565269 6.393888 7.183400 7.219603 33 H 3.042744 3.466344 3.851913 3.895599 3.512706 34 H 3.200699 3.615448 4.999264 5.878888 5.635981 35 H 2.748385 4.026697 4.977699 5.028580 4.074103 36 H 7.296489 8.323276 9.605058 10.016828 9.187252 37 H 8.320009 9.150077 10.514258 11.136907 10.472954 38 H 10.033022 10.637641 12.021227 12.827325 12.339098 39 H 8.129648 8.196841 9.492689 10.610113 10.565913 40 H 5.882800 6.142712 7.491848 8.486132 8.306163 41 H 2.144380 1.081201 2.145026 3.400277 3.866459 42 H 3.901649 3.398306 2.140400 1.082984 2.165463 43 H 3.404183 3.867987 3.379519 2.166307 1.083303 44 H 2.716122 3.950532 4.873502 4.922918 3.996120 45 H 3.453905 4.477320 5.691419 6.104962 5.400444 46 H 3.319554 3.663745 4.763774 5.475633 5.252284 47 H 4.012866 4.735658 5.661566 5.993342 5.440153 48 H 2.672631 3.195654 3.950178 4.277128 3.896929 31 32 33 34 35 31 C 0.000000 32 H 6.483931 0.000000 33 H 3.057999 4.158282 0.000000 34 H 4.434145 4.814104 4.817040 0.000000 35 H 2.805568 7.113625 4.799762 3.531292 0.000000 36 H 7.828604 8.693450 8.580058 5.281679 5.211907 37 H 9.094936 8.248278 9.230063 5.663457 6.806632 38 H 10.988980 8.918120 10.804202 7.026529 8.930662 39 H 9.408766 7.054898 9.294789 4.979353 8.067569 40 H 7.100189 6.208582 7.413979 2.736093 5.613552 41 H 3.363486 5.186014 4.004688 3.177896 4.516082 42 H 3.384170 7.961076 4.658024 6.930635 6.036820 43 H 2.129964 8.021359 4.066488 6.552392 4.538950 44 H 2.769764 5.161910 2.731053 3.613371 2.597071 45 H 4.082221 4.579204 3.808977 2.518538 3.043978 46 H 4.256913 7.273127 6.134714 2.689254 3.057134 47 H 4.448004 8.510538 6.798297 3.945989 2.525972 48 H 3.098764 7.810714 5.669967 3.788955 2.475726 36 37 38 39 40 36 H 0.000000 37 H 2.316705 0.000000 38 H 4.714120 2.460131 0.000000 39 H 6.282425 4.948539 4.291518 0.000000 40 H 4.739766 4.288340 4.949276 2.474887 0.000000 41 H 8.239551 8.838556 10.122321 7.367872 5.472379 42 H 11.080155 12.219784 13.899454 11.591236 9.509640 43 H 9.681028 11.097940 13.068788 11.517209 9.215177 44 H 6.043297 7.053002 8.983029 8.205669 6.031958 45 H 4.831142 5.465729 7.258936 6.560897 4.499897 46 H 5.806001 6.889737 8.470709 6.395636 4.056822 47 H 5.370652 6.979112 8.883905 7.560666 5.167520 48 H 6.700217 8.116080 9.932179 8.098364 5.710630 41 42 43 44 45 41 H 0.000000 42 H 4.279976 0.000000 43 H 4.949126 2.532344 0.000000 44 H 4.441480 5.919401 4.469401 0.000000 45 H 4.560396 7.160322 6.041326 1.774006 0.000000 46 H 3.499736 6.436988 6.087613 4.752847 4.375504 47 H 4.900799 6.914225 6.022176 4.939793 4.826476 48 H 3.547531 5.178766 4.598603 4.434796 4.737016 46 47 48 46 H 0.000000 47 H 1.776633 0.000000 48 H 1.771026 1.771516 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338057 0.0735400 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1359774731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0948708636 Hartrees. 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-44707.chk" B after Tr= -0.000017 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827039 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000492 -0.000000096 0.000000040 2 9 -0.000000441 0.000000046 0.000000362 3 9 0.000000304 0.000000568 0.000000123 4 8 0.000000166 -0.000000248 0.000000651 5 7 -0.000001489 0.000002372 -0.000001467 6 7 0.000000692 -0.000000374 0.000000092 7 7 -0.000001887 0.000000545 -0.000000009 8 7 -0.000000588 -0.000000750 0.000000813 9 7 0.000000531 -0.000000376 0.000000796 10 6 0.000000308 0.000000188 0.000000382 11 6 0.000001838 -0.000000706 0.000001169 12 6 -0.000000475 -0.000001129 0.000001039 13 6 -0.000001107 0.000000234 -0.000000023 14 6 0.000002003 0.000001229 -0.000000402 15 6 -0.000000315 0.000000335 -0.000000088 16 6 0.000000465 -0.000000115 -0.000000694 17 6 0.000000260 -0.000001126 -0.000000037 18 6 -0.000000105 0.000000655 -0.000000347 19 6 -0.000000442 0.000000233 -0.000000432 20 6 -0.000000188 0.000000627 -0.000000854 21 6 0.000000004 -0.000000641 0.000001289 22 6 0.000000755 -0.000000222 -0.000000679 23 6 -0.000001327 0.000000912 -0.000000644 24 6 -0.000000412 0.000000062 0.000001147 25 6 0.000000695 -0.000000625 0.000000116 26 6 -0.000000215 -0.000000307 0.000000853 27 6 0.000001349 0.000000101 -0.000000572 28 6 -0.000000096 0.000000484 -0.000000262 29 6 0.000001313 0.000000420 -0.000000648 30 6 -0.000000023 0.000000339 -0.000001200 31 6 -0.000000259 -0.000000537 0.000000808 32 1 -0.000000213 0.000000395 0.000000544 33 1 0.000000186 -0.000000160 0.000000441 34 1 -0.000000165 -0.000000184 0.000000067 35 1 0.000000146 -0.000000551 0.000000002 36 1 -0.000000164 -0.000000378 -0.000000104 37 1 -0.000000905 -0.000000196 -0.000000218 38 1 -0.000000317 -0.000000094 -0.000000424 39 1 0.000000071 0.000000050 0.000000020 40 1 0.000000074 0.000000092 -0.000000423 41 1 -0.000000047 0.000000230 0.000000349 42 1 0.000000016 0.000000049 0.000000463 43 1 0.000000189 -0.000000064 -0.000000223 44 1 -0.000000670 -0.000000114 -0.000000467 45 1 -0.000000278 0.000000018 -0.000000325 46 1 0.000000860 -0.000000507 -0.000000243 47 1 0.000000055 -0.000000408 -0.000000098 48 1 0.000000338 -0.000000274 -0.000000686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002372 RMS 0.000000650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001561 RMS 0.000000375 Search for a local minimum. Step number 252 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 DE= 1.00D-10 DEPred=-3.66D-12 R=-2.75D+01 Trust test=-2.75D+01 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 1 1 -1 1 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00087 0.00233 0.00282 0.00328 0.00393 Eigenvalues --- 0.00566 0.00752 0.00949 0.01196 0.01268 Eigenvalues --- 0.01413 0.01455 0.01590 0.01648 0.01666 Eigenvalues --- 0.01862 0.01978 0.02006 0.02022 0.02071 Eigenvalues --- 0.02122 0.02152 0.02178 0.02249 0.02262 Eigenvalues --- 0.02332 0.02416 0.02559 0.02640 0.02798 Eigenvalues --- 0.03009 0.03419 0.03848 0.04015 0.04352 Eigenvalues --- 0.04531 0.04567 0.04807 0.04927 0.05306 Eigenvalues --- 0.05486 0.05609 0.05758 0.06208 0.07056 Eigenvalues --- 0.07355 0.07544 0.08067 0.08917 0.10641 Eigenvalues --- 0.11604 0.12196 0.12733 0.13246 0.13745 Eigenvalues --- 0.13906 0.14328 0.14630 0.14851 0.15177 Eigenvalues --- 0.15366 0.15527 0.15617 0.15854 0.16232 Eigenvalues --- 0.16710 0.17809 0.18400 0.18533 0.19188 Eigenvalues --- 0.20026 0.20713 0.20931 0.21177 0.21572 Eigenvalues --- 0.22174 0.22316 0.22709 0.22883 0.23183 Eigenvalues --- 0.23673 0.23968 0.24601 0.24781 0.26566 Eigenvalues --- 0.26866 0.27529 0.28373 0.28477 0.30425 Eigenvalues --- 0.30593 0.31387 0.31739 0.32732 0.33055 Eigenvalues --- 0.33600 0.33929 0.34316 0.34496 0.35023 Eigenvalues --- 0.35238 0.35415 0.35501 0.35618 0.35653 Eigenvalues --- 0.35872 0.35959 0.36298 0.36354 0.36509 Eigenvalues --- 0.37158 0.38007 0.38043 0.38604 0.39499 Eigenvalues --- 0.39965 0.40682 0.41292 0.42413 0.42644 Eigenvalues --- 0.43270 0.45332 0.46005 0.46277 0.46937 Eigenvalues --- 0.47407 0.47912 0.48999 0.50393 0.50630 Eigenvalues --- 0.51446 0.51919 0.52733 0.54285 0.56092 Eigenvalues --- 0.61125 0.63466 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-1.27867757D-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= 8.71761476D-04 Quartic linear search produced a step of -0.96655. Iteration 1 RMS(Cart)= 0.00001368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 -0.00000 0.00000 3.28311 R2 3.25236 0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 0.00000 0.00000 -0.00000 0.00000 2.56799 R4 2.53436 -0.00000 -0.00000 0.00000 0.00000 2.53436 R5 2.65095 0.00000 0.00000 -0.00000 0.00000 2.65095 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55414 0.00000 0.00000 -0.00000 0.00000 2.55414 R8 2.54570 -0.00000 -0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 0.00000 0.00000 0.00000 0.00000 2.72666 R10 2.48936 0.00000 -0.00000 0.00000 0.00000 2.48936 R11 2.56826 -0.00000 0.00000 -0.00000 0.00000 2.56826 R12 2.48546 -0.00000 -0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 -0.00000 -0.00000 0.00000 -0.00000 2.45421 R14 2.60921 -0.00000 -0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 0.00000 0.00000 -0.00000 0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R18 2.93059 -0.00000 -0.00000 0.00000 0.00000 2.93059 R19 2.06057 0.00000 0.00000 0.00000 0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 0.00000 -0.00000 2.05881 R21 2.95058 -0.00000 -0.00001 -0.00000 -0.00001 2.95057 R22 2.87829 0.00000 0.00000 0.00000 0.00000 2.87829 R23 2.89797 0.00000 0.00000 -0.00000 0.00000 2.89797 R24 2.84359 0.00000 0.00000 0.00000 0.00000 2.84359 R25 2.06386 -0.00000 -0.00000 -0.00000 -0.00000 2.06385 R26 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 -0.00000 -0.00000 0.00000 -0.00000 2.57710 R30 2.03926 0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78286 -0.00000 -0.00000 0.00000 -0.00000 2.78286 R32 2.71120 0.00000 0.00000 0.00000 0.00000 2.71120 R33 2.64194 0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R35 2.61441 -0.00000 -0.00000 0.00000 -0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64087 -0.00000 -0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 -0.00000 0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 -0.00000 -0.00000 -0.00000 2.63929 R40 2.61617 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 0.00000 0.00000 -0.00000 0.00000 2.04824 R42 2.04644 0.00000 0.00000 0.00000 0.00000 2.04645 R43 2.62958 0.00000 0.00000 -0.00000 0.00000 2.62958 R44 2.63054 0.00000 0.00000 -0.00000 0.00000 2.63054 R45 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R46 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R47 2.61484 -0.00000 -0.00000 0.00000 -0.00000 2.61484 R48 2.62515 0.00000 0.00000 0.00000 0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 0.00000 -0.00000 2.04654 R50 2.61110 0.00000 0.00000 -0.00000 0.00000 2.61111 R51 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 0.00000 -0.00000 0.00000 0.00000 1.55983 A2 1.87130 -0.00000 0.00000 -0.00000 -0.00000 1.87130 A3 1.91139 -0.00000 -0.00000 -0.00000 -0.00000 1.91139 A4 2.10249 -0.00000 -0.00000 0.00000 -0.00000 2.10248 A5 2.26615 0.00000 0.00001 0.00000 0.00001 2.26616 A6 1.78736 0.00000 0.00000 -0.00000 0.00000 1.78736 A7 1.78767 0.00000 0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 0.00000 0.00000 0.00000 0.00000 1.96260 A9 2.00995 -0.00000 -0.00000 0.00000 -0.00000 2.00995 A10 2.12365 0.00000 0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 0.00000 0.00000 0.00000 0.00000 2.14956 A12 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A13 2.14303 -0.00000 -0.00000 -0.00000 -0.00000 2.14303 A14 2.21181 -0.00000 -0.00000 0.00000 -0.00000 2.21180 A15 1.95291 -0.00000 0.00000 -0.00000 0.00000 1.95291 A16 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A17 1.85398 0.00000 0.00000 0.00000 0.00000 1.85398 A18 1.92480 -0.00000 -0.00000 -0.00000 -0.00001 1.92479 A19 1.91805 0.00000 0.00000 0.00000 0.00000 1.91806 A20 1.90135 0.00000 0.00000 -0.00000 0.00000 1.90135 A21 1.91807 0.00000 0.00000 0.00000 0.00000 1.91807 A22 1.92543 -0.00000 -0.00000 -0.00000 -0.00000 1.92542 A23 1.86601 0.00000 0.00000 -0.00000 0.00000 1.86601 A24 1.91940 0.00000 -0.00000 0.00000 0.00000 1.91940 A25 1.90638 -0.00000 -0.00000 -0.00000 -0.00000 1.90637 A26 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A27 1.93838 0.00000 0.00000 -0.00000 0.00000 1.93838 A28 1.92828 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88523 -0.00000 0.00000 0.00000 0.00000 1.88523 A30 1.91051 -0.00000 -0.00000 0.00000 -0.00000 1.91051 A31 1.90815 -0.00000 -0.00000 -0.00000 -0.00001 1.90815 A32 1.89248 0.00000 -0.00000 0.00000 -0.00000 1.89248 A33 1.91398 0.00000 0.00000 -0.00000 0.00000 1.91399 A34 1.93145 -0.00000 -0.00000 0.00000 -0.00000 1.93145 A35 1.92999 0.00000 0.00000 -0.00000 0.00000 1.93000 A36 1.90150 -0.00000 -0.00000 0.00000 -0.00000 1.90149 A37 1.89358 -0.00000 -0.00000 -0.00000 -0.00000 1.89358 A38 1.89263 -0.00000 -0.00000 0.00000 -0.00000 1.89263 A39 1.98377 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.14122 D119 -3.14015 0.00000 -0.00000 0.00000 0.00000 -3.14015 D120 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D121 3.13451 -0.00000 -0.00001 -0.00000 -0.00001 3.13450 D122 0.00166 -0.00000 -0.00000 -0.00000 -0.00000 0.00165 D123 -0.00727 -0.00000 -0.00001 0.00000 -0.00001 -0.00727 D124 -3.14011 -0.00000 -0.00000 0.00000 0.00000 -3.14011 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.043305D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003779 7.875847 6.630620 2 9 0 -2.037082 10.798577 2.859693 3 9 0 2.342602 9.517436 -0.057252 4 8 0 1.068590 8.394159 4.422536 5 7 0 1.132130 11.116285 5.112675 6 7 0 2.111202 10.810090 5.992713 7 7 0 2.805838 12.410437 4.557045 8 7 0 -0.505516 7.375331 6.474934 9 7 0 3.789780 4.383149 12.018225 10 6 0 3.087553 11.612189 5.620295 11 6 0 1.571237 12.065091 4.263144 12 6 0 -0.112796 10.386888 5.120415 13 6 0 -0.073832 9.166317 4.164556 14 6 0 -1.363122 8.304706 4.346908 15 6 0 -1.346707 7.084820 3.417738 16 6 0 -1.492451 7.846113 5.774241 17 6 0 -2.215783 7.205925 8.006254 18 6 0 -0.890228 7.012842 7.750482 19 6 0 3.003146 4.832231 11.299008 20 6 0 0.112347 6.461147 8.677358 21 6 0 -0.129552 6.399321 10.052941 22 6 0 0.812062 5.864711 10.914093 23 6 0 2.024160 5.386744 10.408791 24 6 0 2.280246 5.453833 9.037456 25 6 0 1.330430 5.987107 8.183013 26 6 0 0.038921 9.658080 2.727420 27 6 0 1.155307 9.346522 1.957406 28 6 0 1.257513 9.832319 0.665282 29 6 0 0.283500 10.631410 0.093075 30 6 0 -0.835484 10.950594 0.851886 31 6 0 -0.934495 10.461562 2.140391 32 1 0 4.036718 11.628234 6.136300 33 1 0 0.961943 12.462337 3.463973 34 1 0 0.964665 8.014310 5.313055 35 1 0 -2.224804 8.931017 4.106033 36 1 0 -2.763735 6.974738 8.906713 37 1 0 -1.055262 6.790080 10.460466 38 1 0 0.620000 5.822148 11.979958 39 1 0 3.222479 5.086049 8.647935 40 1 0 1.524375 6.036330 7.118727 41 1 0 1.942334 8.734950 2.376406 42 1 0 0.407602 10.991378 -0.920767 43 1 0 -1.632800 11.571856 0.462186 44 1 0 -0.928385 11.056390 4.845511 45 1 0 -0.261998 10.050231 6.145770 46 1 0 -0.449012 6.493716 3.603843 47 1 0 -2.225232 6.458711 3.588121 48 1 0 -1.343983 7.398752 2.372391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867930 0.000000 3 F 8.718155 5.415858 0.000000 4 O 4.661381 4.227162 4.790966 0.000000 5 N 5.469034 3.901380 5.545241 2.808967 0.000000 6 N 5.931251 5.198481 6.190846 3.064183 1.351594 7 N 7.655970 5.378937 5.465874 4.377969 2.187431 8 N 2.552660 5.209057 7.441091 2.779956 4.304923 9 N 9.347602 12.609073 13.201225 9.010414 10.004240 10 C 7.217017 5.877479 6.097334 3.983284 2.080211 11 C 6.639690 4.073536 5.074581 3.708612 1.347127 12 C 4.116288 2.997203 5.795961 2.419437 1.442886 13 C 4.041209 2.867279 4.877100 1.402822 2.481058 14 C 2.844471 2.980842 5.882153 2.434532 3.836360 15 C 3.700571 3.818380 5.621759 2.925346 5.026943 16 C 1.737349 4.184287 7.176856 2.947268 4.245011 17 C 1.721076 6.279026 9.546836 5.004202 5.905271 18 C 2.542827 6.290221 8.813903 4.101247 5.280738 19 C 8.193936 11.498836 12.302525 7.982212 9.014474 20 C 3.987575 7.568261 9.518842 4.770162 5.951237 21 C 4.706760 8.644937 10.865091 6.092322 6.946065 22 C 6.078935 9.865800 11.664277 6.971673 7.831853 23 C 6.763903 10.137579 11.256202 6.767046 7.853165 24 C 6.291258 9.239608 9.961449 5.604562 6.984657 25 C 4.976206 7.926419 9.021623 4.472544 5.981201 26 C 5.260166 2.372344 3.616783 2.351836 3.001818 27 C 6.426493 3.621316 2.344723 2.644122 3.617778 28 C 7.587599 4.074733 1.341128 4.027525 4.630723 29 C 7.819132 3.614861 2.345941 4.936182 5.113869 30 C 6.895603 2.344832 3.602874 4.786480 4.696092 31 C 5.579428 1.358923 4.057138 3.673512 3.678869 32 H 7.993332 6.950937 6.759111 4.712325 3.121944 33 H 6.840358 3.482442 4.793505 4.180943 2.135190 34 H 4.183742 4.773009 5.744414 0.973709 3.112948 35 H 2.844948 2.253083 6.207900 3.351840 4.130100 36 H 2.459719 7.191399 10.625096 6.067068 6.835561 37 H 4.432079 8.648917 11.384478 6.598516 7.218005 38 H 6.779740 10.724000 12.708932 7.995693 8.686181 39 H 7.114691 9.685025 9.807735 5.782459 7.295983 40 H 4.911848 7.314529 8.017622 3.610615 5.475768 41 H 6.580306 4.508645 2.587507 2.250825 3.716766 42 H 8.852542 4.506165 2.581160 5.977737 6.078072 43 H 7.320495 2.551362 4.504917 5.751490 5.429496 44 H 4.196394 2.288918 6.091373 3.354741 2.078626 45 H 3.532759 3.809100 6.748725 2.735429 2.036504 46 H 4.195056 4.648393 5.508140 2.566137 5.113191 47 H 3.445463 4.404593 6.596184 3.910431 5.940466 48 H 4.595112 3.503807 4.897233 3.318800 5.240261 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344803 6.324212 0.000000 9 N 8.968276 11.003394 7.624355 0.000000 10 C 1.317315 1.359067 5.620633 9.679134 0.000000 11 C 2.204087 1.315250 5.585585 11.138915 2.084752 12 C 2.426144 3.595909 3.325421 9.942573 3.463160 13 C 3.289152 4.355555 2.954966 9.974282 4.253918 14 C 4.588742 5.855033 2.475423 10.038930 5.689417 15 C 5.697831 6.848639 3.184093 10.375495 6.709023 16 C 4.671104 6.386698 1.298710 8.881521 5.931565 17 C 5.980564 8.012532 2.301881 7.754402 7.296117 18 C 5.149507 7.279627 1.380734 6.857943 6.443169 19 C 8.042831 10.145058 6.484579 1.156607 8.844362 20 C 5.487808 7.721782 2.463364 5.385441 6.688102 21 C 6.400103 8.657650 3.727745 4.825811 7.561224 22 C 7.096796 9.339900 4.870742 3.504416 8.138529 23 C 6.994426 9.175305 5.082221 2.591311 7.925696 24 C 6.163483 8.291241 4.244896 3.508566 7.089012 25 C 5.354268 7.522210 2.866251 4.830107 6.426239 26 C 4.035297 4.310317 4.421675 11.323113 4.634806 27 C 4.397667 4.343956 5.201152 11.523697 4.720548 28 C 5.483279 4.918315 6.549589 12.845043 5.573970 29 C 6.178847 5.427168 7.207823 13.912008 6.274934 30 C 5.927124 5.396162 6.671585 13.755417 6.210124 31 C 4.923224 4.860908 5.338268 12.523477 5.441557 32 H 2.097042 2.149640 6.231672 9.335377 1.080478 33 H 3.231910 2.144166 6.090726 12.101452 3.144946 34 H 3.097235 4.825702 1.979820 8.131783 4.188768 35 H 5.088362 6.133281 3.314785 10.929826 6.140261 36 H 6.853199 8.915525 3.342691 7.703661 8.157454 37 H 6.793216 9.019251 4.065613 5.629774 7.990175 38 H 7.934126 10.162829 5.829619 3.481334 8.947553 39 H 6.407010 8.399740 4.884741 3.489233 7.195506 40 H 4.939742 6.988104 2.515521 5.645365 5.981557 41 H 4.172817 4.360049 4.963714 10.738523 4.484734 42 H 7.122593 6.145867 8.282872 14.917282 7.095987 43 H 6.721947 6.096933 7.418540 14.650048 6.992098 44 H 3.258194 3.982597 4.047719 10.873870 4.127585 45 H 2.496576 4.184045 2.706056 9.111446 3.733005 46 H 5.558100 6.819841 3.003930 9.655240 6.540041 47 H 6.597061 7.853249 3.483002 10.561959 7.675529 48 H 6.056588 6.863725 4.187413 11.335408 6.923903 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334496 1.550799 0.000000 14 C 4.770532 2.548943 1.561376 0.000000 15 C 5.833713 3.914754 2.551584 1.533541 0.000000 16 C 5.428570 2.964199 2.519227 1.504763 2.480709 17 C 7.208598 4.782170 4.815572 3.914737 4.671664 18 C 6.614042 4.348085 4.261786 3.671085 4.357319 19 C 10.191566 8.873462 8.896769 8.913702 9.279537 20 C 7.281335 5.302262 5.264788 4.932395 5.493762 21 C 8.277402 6.342775 6.506339 6.140929 6.780657 22 C 9.124483 7.407575 7.565822 7.335730 7.895841 23 C 9.087048 7.585180 7.594552 7.532238 7.944875 24 C 8.185688 6.738316 6.562726 6.588084 6.884486 25 C 7.236384 5.551620 5.312939 5.228976 5.574934 26 C 3.240393 2.506114 1.523124 2.533789 3.003027 27 C 3.588878 3.563015 2.532740 3.624581 3.675315 28 C 4.245975 4.693986 3.802757 4.770294 4.680463 29 C 4.593820 5.048860 4.341791 5.120548 5.127305 30 C 4.321005 4.365819 3.838950 4.415235 4.667885 31 C 3.654597 3.092137 2.552576 3.115199 3.633720 32 H 3.127004 4.448756 5.181258 6.588326 7.550792 33 H 1.080609 2.864673 3.525251 4.844729 5.852324 34 H 4.228365 2.612884 1.929934 2.536999 3.130275 35 H 4.925142 2.758461 2.164594 1.092145 2.157138 36 H 8.140418 5.745111 5.875938 4.952005 5.670003 37 H 8.551668 6.507028 6.800602 6.305907 7.054916 38 H 9.971380 8.272073 8.529090 8.267970 8.875466 39 H 8.405952 7.187932 6.900358 7.063026 7.226861 40 H 6.671020 5.059737 4.591101 4.600668 4.799976 41 H 3.845430 3.805528 2.729191 3.872212 3.824277 42 H 5.420317 6.093611 5.424310 6.172687 6.096016 43 H 4.995639 5.041196 4.682365 5.083115 5.380579 44 H 2.757670 1.090408 2.183194 2.830082 4.241096 45 H 3.311297 1.089473 2.177594 2.737743 4.172819 46 H 5.962911 4.191637 2.756439 2.160423 1.090824 47 H 6.804434 4.716024 3.505984 2.174095 1.092176 48 H 5.817918 4.242218 2.819473 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734141 6.611647 5.701356 0.000000 20 C 3.594663 2.534811 1.472624 4.228845 0.000000 21 C 4.717836 3.031814 2.501270 3.717829 1.398058 22 C 5.971166 4.407066 3.771529 2.452554 2.418330 23 C 6.316179 5.201800 4.266668 1.434707 2.794142 24 C 5.532162 4.934316 3.760148 2.454301 2.417465 25 C 4.150511 3.753983 2.484056 3.720369 1.397432 26 C 3.861534 6.242022 5.752544 10.273635 6.754816 27 C 4.881606 7.248101 6.571911 10.538447 7.387213 28 C 6.132600 8.535315 7.922267 11.879573 8.767530 29 C 6.571722 8.977682 8.550296 12.907358 9.545172 30 C 5.856533 8.192237 7.943520 12.700858 9.071468 31 C 4.511846 6.830023 6.585496 11.448784 7.735059 32 H 6.708743 7.883356 6.941341 8.596946 6.968245 33 H 5.715847 7.639379 7.176468 11.125322 7.994715 34 H 2.505674 4.245239 3.222517 7.079030 3.802275 35 H 2.120442 4.264709 4.329261 9.791343 5.697328 36 H 3.491109 1.079132 2.201897 6.600782 2.930568 37 H 4.823593 2.746433 2.724127 4.583339 2.156613 38 H 6.860745 5.074133 4.646182 2.668897 3.401940 39 H 6.173058 5.871995 4.629504 2.672212 3.400689 40 H 3.766191 4.018014 2.680111 4.594711 2.145606 41 H 4.912541 7.164010 6.314250 9.796395 6.944136 42 H 7.637147 10.045073 9.628275 13.928203 10.617635 43 H 6.489899 8.735799 8.628748 13.577601 9.831274 44 H 3.389187 5.145266 4.979015 9.790031 6.073091 45 H 2.551506 3.920300 3.492206 8.027736 4.408015 46 H 2.761950 4.796868 4.202235 8.596132 5.104580 47 H 2.690905 4.480884 4.406195 9.457228 5.600413 48 H 3.434349 5.704176 5.410978 10.255196 6.538548 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780699 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019424 9.055883 9.010491 7.906693 6.701308 27 C 8.710600 9.615772 9.373402 8.157550 7.076335 28 C 10.091461 10.999022 10.737172 9.503180 8.444363 29 C 10.829595 11.836183 11.702582 10.525980 9.386837 30 C 10.289404 11.394236 11.422277 10.340488 9.114428 31 C 8.930744 10.057801 10.142675 9.109414 7.852637 32 H 7.748510 8.151313 7.826925 7.044510 6.582958 33 H 9.020311 9.952659 9.971099 9.051009 8.020830 34 H 5.125624 6.001308 5.830365 4.707224 3.532704 35 H 6.794504 8.060674 8.386914 7.530286 6.158576 36 H 2.929823 4.248301 5.263260 5.269913 4.273329 37 H 1.084300 2.132836 3.384504 3.864728 3.394567 38 H 2.146707 1.083867 2.151699 3.398587 3.866357 39 H 3.864562 3.398807 2.151046 1.083880 2.146604 40 H 3.387750 3.865442 3.390615 2.142934 1.082932 41 H 8.287163 9.077879 8.702665 7.433000 6.453042 42 H 11.907888 12.903884 12.743001 11.547182 10.429437 43 H 10.999885 12.156942 12.270449 11.237321 9.979044 44 H 7.031625 8.173762 8.474225 7.697815 6.476017 45 H 5.349082 6.434990 6.719225 5.995976 4.816135 46 H 6.457695 7.444844 7.324567 6.168821 4.938812 47 H 6.796272 7.952853 8.107280 7.141734 5.829080 48 H 7.839933 8.942174 8.942946 7.832039 6.550462 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383716 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611092 5.565240 6.393851 7.183375 7.219596 33 H 3.042752 3.466329 3.851886 3.895579 3.512707 34 H 3.200702 3.615455 4.999271 5.878894 5.635985 35 H 2.748389 4.026709 4.977715 5.028594 4.074110 36 H 7.296497 8.323288 9.605072 10.016841 9.187264 37 H 8.320016 9.150084 10.514266 11.136916 10.472964 38 H 10.033020 10.637637 12.021223 12.827324 12.339100 39 H 8.129638 8.196830 9.492678 10.610102 10.565904 40 H 5.882790 6.142705 7.491843 8.486125 8.306155 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716112 3.950516 4.873481 4.922898 3.996106 45 H 3.453904 4.477315 5.691410 6.104953 5.400439 46 H 3.319547 3.663755 4.763785 5.475635 5.252275 47 H 4.012873 4.735686 5.661601 5.993371 5.440164 48 H 2.672645 3.195696 3.950222 4.277156 3.896933 31 32 33 34 35 31 C 0.000000 32 H 6.483932 0.000000 33 H 3.058014 4.158280 0.000000 34 H 4.434146 4.814113 4.817058 0.000000 35 H 2.805568 7.113622 4.799772 3.531284 0.000000 36 H 7.828613 8.693467 8.580083 5.281672 5.211910 37 H 9.094944 8.248296 9.230088 5.663452 6.806633 38 H 10.988981 8.918124 10.804214 7.026519 8.930659 39 H 9.408757 7.054890 9.294789 4.979344 8.067561 40 H 7.100179 6.208576 7.413981 2.736080 5.613544 41 H 3.363486 5.185975 4.004670 3.177902 4.516092 42 H 3.384171 7.961047 4.658000 6.930641 6.036834 43 H 2.129966 8.021358 4.066494 6.552396 4.538956 44 H 2.769754 5.161918 2.731058 3.613376 2.597063 45 H 4.082218 4.579207 3.808979 2.518549 3.043973 46 H 4.256899 7.273127 6.134720 2.689255 3.057134 47 H 4.448003 8.510534 6.798310 3.945976 2.525971 48 H 3.098759 7.810728 5.669986 3.788967 2.475721 36 37 38 39 40 36 H 0.000000 37 H 2.316706 0.000000 38 H 4.714124 2.460133 0.000000 39 H 6.282426 4.948541 4.291517 0.000000 40 H 4.739767 4.288343 4.949277 2.474888 0.000000 41 H 8.239560 8.838559 10.122312 7.367858 5.472371 42 H 11.080169 12.219793 13.899452 11.591226 9.509634 43 H 9.681041 11.097952 13.068793 11.517201 9.215169 44 H 6.043323 7.053028 8.983046 8.205673 6.031960 45 H 4.831165 5.465753 7.258951 6.560908 4.499908 46 H 5.806010 6.889749 8.470720 6.395642 4.056829 47 H 5.370633 6.979095 8.883890 7.560654 5.167508 48 H 6.700212 8.116082 9.932183 8.098372 5.710637 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441463 5.919379 4.469390 0.000000 45 H 4.560389 7.160311 6.041322 1.774007 0.000000 46 H 3.499753 6.436991 6.087600 4.752844 4.375518 47 H 4.900829 6.914257 6.022184 4.939786 4.826476 48 H 3.547580 5.178794 4.598598 4.434790 4.737026 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338054 0.0735401 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1355653016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0944587085 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000195 -0.000008 0.000033 Rot= 1.000000 0.000001 -0.000002 0.000004 Ang= 0.00 deg. B after Tr= 0.000022 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. SCF Done: E(RCAM-B3LYP) = -1794.79827039 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000286 -0.000000274 2 9 -0.000000101 -0.000000223 -0.000000114 3 9 0.000000322 0.000000343 0.000000224 4 8 0.000000210 0.000000046 0.000000193 5 7 -0.000000197 0.000000059 0.000000106 6 7 0.000000040 0.000000233 0.000000203 7 7 -0.000000293 0.000000314 0.000000248 8 7 -0.000000132 0.000000126 -0.000000038 9 7 0.000000035 0.000000051 0.000000345 10 6 -0.000000434 -0.000000021 0.000000637 11 6 -0.000000427 0.000000181 0.000000042 12 6 -0.000000307 0.000000014 -0.000000055 13 6 0.000000250 -0.000000079 0.000000028 14 6 -0.000000038 -0.000000095 -0.000000076 15 6 0.000000325 -0.000000178 -0.000000226 16 6 0.000000333 -0.000000457 -0.000000144 17 6 0.000000028 -0.000000254 -0.000000259 18 6 0.000000030 -0.000000218 -0.000000202 19 6 -0.000000473 0.000000167 -0.000000145 20 6 0.000000126 -0.000000268 -0.000000138 21 6 -0.000000186 -0.000000210 -0.000000344 22 6 -0.000000323 -0.000000120 0.000000054 23 6 0.000000028 -0.000000099 0.000000186 24 6 -0.000000027 0.000000155 -0.000000075 25 6 -0.000000283 0.000000185 0.000000038 26 6 0.000000024 0.000000186 0.000000196 27 6 0.000000272 0.000000116 -0.000000001 28 6 0.000000097 0.000000269 -0.000000090 29 6 0.000000260 0.000000168 0.000000231 30 6 0.000000361 -0.000000009 -0.000000069 31 6 0.000000217 0.000000088 -0.000000171 32 1 -0.000000274 0.000000292 0.000000337 33 1 -0.000000153 0.000000161 0.000000135 34 1 -0.000000009 0.000000117 -0.000000111 35 1 -0.000000068 -0.000000032 -0.000000113 36 1 -0.000000117 -0.000000364 -0.000000323 37 1 -0.000000165 -0.000000254 -0.000000167 38 1 -0.000000241 -0.000000162 -0.000000039 39 1 0.000000054 0.000000194 0.000000177 40 1 0.000000035 0.000000013 0.000000192 41 1 0.000000212 0.000000242 0.000000153 42 1 0.000000300 0.000000135 0.000000095 43 1 0.000000119 -0.000000058 -0.000000082 44 1 -0.000000100 -0.000000043 0.000000024 45 1 -0.000000157 -0.000000180 -0.000000083 46 1 0.000000279 -0.000000006 -0.000000122 47 1 0.000000376 -0.000000142 -0.000000260 48 1 0.000000353 -0.000000097 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000637 RMS 0.000000207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000073 Search for a local minimum. Step number 253 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 DE= -9.60D-11 DEPred=-1.04D-10 R= 9.20D-01 Trust test= 9.20D-01 RLast= 8.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 1 1 -1 1 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00031 0.00200 0.00230 0.00304 0.00353 Eigenvalues --- 0.00488 0.00720 0.00748 0.01111 0.01306 Eigenvalues --- 0.01368 0.01522 0.01556 0.01692 0.01801 Eigenvalues --- 0.01912 0.01990 0.01995 0.02012 0.02121 Eigenvalues --- 0.02138 0.02144 0.02174 0.02256 0.02288 Eigenvalues --- 0.02354 0.02420 0.02514 0.02755 0.02876 Eigenvalues --- 0.03404 0.03610 0.03739 0.04167 0.04281 Eigenvalues --- 0.04424 0.04558 0.04937 0.05353 0.05382 Eigenvalues --- 0.05486 0.05547 0.05712 0.06279 0.06566 Eigenvalues --- 0.07403 0.07644 0.08303 0.08528 0.11172 Eigenvalues --- 0.11730 0.12198 0.12893 0.13486 0.13556 Eigenvalues --- 0.14143 0.14541 0.14743 0.15062 0.15252 Eigenvalues --- 0.15398 0.15481 0.15851 0.15926 0.16454 Eigenvalues --- 0.16750 0.17471 0.18288 0.18549 0.19237 Eigenvalues --- 0.20237 0.20663 0.21153 0.21514 0.21768 Eigenvalues --- 0.22290 0.22385 0.22778 0.22950 0.23224 Eigenvalues --- 0.23774 0.24179 0.24642 0.24937 0.26857 Eigenvalues --- 0.27271 0.28077 0.28470 0.29211 0.30001 Eigenvalues --- 0.30701 0.31339 0.31706 0.32508 0.32905 Eigenvalues --- 0.33581 0.34011 0.34465 0.34741 0.34862 Eigenvalues --- 0.35227 0.35256 0.35303 0.35559 0.35645 Eigenvalues --- 0.35827 0.35962 0.36090 0.36547 0.36646 Eigenvalues --- 0.37159 0.37337 0.38295 0.39094 0.39695 Eigenvalues --- 0.40113 0.40507 0.41326 0.43073 0.43324 Eigenvalues --- 0.45015 0.45141 0.45910 0.46529 0.46997 Eigenvalues --- 0.47998 0.48761 0.49239 0.49921 0.50534 Eigenvalues --- 0.51442 0.51857 0.53999 0.56162 0.57805 Eigenvalues --- 0.61798 0.64730 1.30102 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-4.24698985D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.14393947D-04 Quartic linear search produced a step of -0.06353. Iteration 1 RMS(Cart)= 0.00002171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 -0.00000 0.00000 0.00000 3.28311 R2 3.25236 -0.00000 -0.00000 0.00000 0.00000 3.25236 R3 2.56799 0.00000 -0.00000 0.00000 0.00000 2.56799 R4 2.53436 -0.00000 -0.00000 0.00000 0.00000 2.53436 R5 2.65095 0.00000 -0.00000 0.00000 0.00000 2.65095 R6 1.84004 -0.00000 -0.00000 0.00000 0.00000 1.84004 R7 2.55414 0.00000 -0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 -0.00000 -0.00000 0.00000 0.00000 2.72666 R10 2.48936 -0.00000 -0.00000 0.00000 0.00000 2.48936 R11 2.56826 0.00000 -0.00000 0.00000 0.00000 2.56827 R12 2.48546 0.00000 0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 -0.00000 0.00000 -0.00000 -0.00000 2.45421 R14 2.60921 -0.00000 0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 0.00000 -0.00000 0.00000 0.00000 2.18567 R16 2.04181 0.00000 -0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04205 R18 2.93059 -0.00000 -0.00000 0.00000 0.00000 2.93059 R19 2.06057 -0.00000 -0.00000 0.00000 0.00000 2.06057 R20 2.05881 -0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95057 0.00000 0.00000 0.00000 0.00000 2.95057 R22 2.87829 0.00000 -0.00000 0.00000 0.00000 2.87829 R23 2.89797 0.00000 -0.00000 0.00000 0.00000 2.89797 R24 2.84359 -0.00000 -0.00000 0.00000 0.00000 2.84359 R25 2.06385 0.00000 0.00000 -0.00000 -0.00000 2.06385 R26 2.06136 -0.00000 -0.00000 0.00000 0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 0.00000 0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 0.00000 -0.00000 2.06258 R29 2.57710 -0.00000 0.00000 0.00000 0.00000 2.57710 R30 2.03926 -0.00000 -0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 -0.00000 0.00000 -0.00000 -0.00000 2.78286 R32 2.71120 -0.00000 -0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 -0.00000 -0.00000 0.00000 0.00000 2.64195 R34 2.64076 -0.00000 -0.00000 -0.00000 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1.87130 -0.00000 0.00000 -0.00000 -0.00000 1.87130 A3 1.91139 0.00000 0.00000 0.00000 0.00000 1.91139 A4 2.10248 -0.00000 0.00000 -0.00000 -0.00000 2.10248 A5 2.26616 -0.00000 -0.00000 -0.00000 -0.00000 2.26616 A6 1.78736 0.00000 -0.00000 -0.00000 -0.00000 1.78736 A7 1.78766 0.00000 0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 -0.00000 -0.00000 0.00000 0.00000 1.96260 A9 2.00995 -0.00000 0.00000 0.00000 0.00000 2.00995 A10 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A11 2.14956 -0.00000 -0.00000 -0.00000 -0.00000 2.14956 A12 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 0.00000 0.00000 -0.00000 -0.00000 2.14303 A14 2.21180 0.00000 0.00000 0.00000 0.00000 2.21180 A15 1.95291 -0.00000 -0.00000 -0.00000 -0.00000 1.95291 A16 1.91093 -0.00000 -0.00000 -0.00000 -0.00000 1.91093 A17 1.85398 0.00000 -0.00000 0.00000 0.00000 1.85398 A18 1.92479 0.00000 0.00000 0.00000 0.00000 1.92479 A19 1.91806 -0.00000 -0.00000 0.00000 0.00000 1.91806 A20 1.90135 0.00000 -0.00000 0.00000 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-0.00000 0.00322 D101 -3.11103 -0.00000 -0.00000 -0.00001 -0.00001 -3.11104 D102 0.01924 -0.00000 -0.00000 -0.00001 -0.00001 0.01924 D103 -0.00132 0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D104 3.12895 0.00000 -0.00000 -0.00000 -0.00000 3.12895 D105 -0.02424 -0.00000 0.00000 0.00001 0.00001 -0.02424 D106 3.10847 0.00000 0.00000 0.00001 0.00001 3.10848 D107 -3.13342 -0.00000 -0.00000 0.00000 -0.00000 -3.13342 D108 -0.00070 -0.00000 -0.00000 0.00000 0.00000 -0.00070 D109 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D110 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00246 D111 0.01220 -0.00000 0.00000 -0.00000 -0.00000 0.01220 D112 -3.12774 0.00000 0.00000 -0.00000 -0.00000 -3.12774 D113 -3.14142 -0.00000 -0.00000 0.00000 0.00000 -3.14142 D114 -0.00177 0.00000 -0.00000 0.00000 0.00000 -0.00177 D115 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D116 3.13816 0.00000 -0.00000 0.00000 0.00000 3.13817 D117 -0.00055 0.00000 -0.00000 0.00000 0.00000 -0.00055 D118 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D119 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D120 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D121 3.13450 0.00000 0.00000 -0.00000 0.00000 3.13450 D122 0.00165 0.00000 0.00000 -0.00000 -0.00000 0.00165 D123 -0.00727 0.00000 0.00000 0.00000 0.00000 -0.00727 D124 -3.14011 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.286038D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003777 7.875848 6.630625 2 9 0 -2.037086 10.798573 2.859683 3 9 0 2.342601 9.517420 -0.057253 4 8 0 1.068594 8.394175 4.422543 5 7 0 1.132134 11.116302 5.112664 6 7 0 2.111211 10.810106 5.992697 7 7 0 2.805836 12.410460 4.557031 8 7 0 -0.505510 7.375346 6.474945 9 7 0 3.789759 4.383094 12.018219 10 6 0 3.087558 11.612207 5.620275 11 6 0 1.571235 12.065113 4.263134 12 6 0 -0.112794 10.386908 5.120412 13 6 0 -0.073829 9.166330 4.164561 14 6 0 -1.363118 8.304717 4.346916 15 6 0 -1.346700 7.084827 3.417750 16 6 0 -1.492446 7.846124 5.774251 17 6 0 -2.215781 7.205926 8.006259 18 6 0 -0.890224 7.012850 7.750490 19 6 0 3.003131 4.832192 11.299007 20 6 0 0.112349 6.461150 8.677365 21 6 0 -0.129561 6.399296 10.052945 22 6 0 0.812049 5.864672 10.914094 23 6 0 2.024153 5.386721 10.408792 24 6 0 2.280250 5.453839 9.037461 25 6 0 1.330439 5.987127 8.183021 26 6 0 0.038923 9.658084 2.727421 27 6 0 1.155309 9.346523 1.957408 28 6 0 1.257511 9.832306 0.665278 29 6 0 0.283492 10.631383 0.093064 30 6 0 -0.835492 10.950570 0.851873 31 6 0 -0.934498 10.461555 2.140383 32 1 0 4.036726 11.628251 6.136275 33 1 0 0.961934 12.462363 3.463972 34 1 0 0.964672 8.014330 5.313065 35 1 0 -2.224800 8.931027 4.106042 36 1 0 -2.763734 6.974736 8.906716 37 1 0 -1.055275 6.790042 10.460471 38 1 0 0.619977 5.822087 11.979956 39 1 0 3.222488 5.086068 8.647941 40 1 0 1.524394 6.036373 7.118738 41 1 0 1.942341 8.734960 2.376415 42 1 0 0.407589 10.991338 -0.920783 43 1 0 -1.632811 11.571823 0.462167 44 1 0 -0.928381 11.056410 4.845502 45 1 0 -0.261997 10.050260 6.145770 46 1 0 -0.449006 6.493724 3.603866 47 1 0 -2.225225 6.458719 3.588131 48 1 0 -1.343969 7.398753 2.372403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867938 0.000000 3 F 8.718155 5.415859 0.000000 4 O 4.661384 4.227164 4.790965 0.000000 5 N 5.469051 3.901389 5.545241 2.808965 0.000000 6 N 5.931267 5.198488 6.190838 3.064173 1.351593 7 N 7.655985 5.378947 5.465884 4.377973 2.187430 8 N 2.552660 5.209061 7.441091 2.779959 4.304932 9 N 9.347600 12.609095 13.201235 9.010427 10.004287 10 C 7.217032 5.877486 6.097329 3.983278 2.080210 11 C 6.639706 4.073546 5.074592 3.708617 1.347127 12 C 4.116303 2.997209 5.795963 2.419439 1.442887 13 C 4.041214 2.867281 4.877101 1.402822 2.481056 14 C 2.844471 2.980840 5.882152 2.434532 3.836361 15 C 3.700565 3.818374 5.621752 2.925346 5.026942 16 C 1.737349 4.184291 7.176855 2.947270 4.245019 17 C 1.721076 6.279035 9.546836 5.004205 5.905291 18 C 2.542827 6.290229 8.813902 4.101250 5.280755 19 C 8.193935 11.498855 12.302532 7.982224 9.014516 20 C 3.987575 7.568271 9.518842 4.770167 5.951260 21 C 4.706761 8.644958 10.865099 6.092335 6.946107 22 C 6.078935 9.865823 11.664288 6.971687 7.831900 23 C 6.763903 10.137596 11.256207 6.767056 7.853201 24 C 6.291258 9.239616 9.961446 5.604565 6.984675 25 C 4.976206 7.926422 9.021616 4.472542 5.981208 26 C 5.260171 2.372345 3.616784 2.351836 3.001816 27 C 6.426495 3.621317 2.344723 2.644121 3.617775 28 C 7.587600 4.074734 1.341128 4.027524 4.630725 29 C 7.819132 3.614861 2.345941 4.936181 5.113876 30 C 6.895604 2.344831 3.602874 4.786479 4.696100 31 C 5.579433 1.358924 4.057139 3.673512 3.678875 32 H 7.993348 6.950944 6.759102 4.712317 3.121943 33 H 6.840371 3.482454 4.793532 4.180955 2.135189 34 H 4.183746 4.773011 5.744413 0.973709 3.112946 35 H 2.844948 2.253081 6.207901 3.351840 4.130100 36 H 2.459718 7.191408 10.625095 6.067071 6.835583 37 H 4.432082 8.648945 11.384492 6.598533 7.218055 38 H 6.779740 10.724028 12.708947 7.995710 8.686237 39 H 7.114690 9.685028 9.807726 5.782458 7.295991 40 H 4.911849 7.314523 8.017606 3.610603 5.475754 41 H 6.580309 4.508646 2.587507 2.250824 3.716758 42 H 8.852540 4.506165 2.581160 5.977735 6.078081 43 H 7.320496 2.551361 4.504916 5.751489 5.429508 44 H 4.196416 2.288926 6.091373 3.354743 2.078626 45 H 3.532777 3.809105 6.748729 2.735434 2.036505 46 H 4.195044 4.648390 5.508139 2.566136 5.113189 47 H 3.445456 4.404584 6.596174 3.910432 5.940467 48 H 4.595111 3.503802 4.897220 3.318795 5.240257 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344809 6.324222 0.000000 9 N 8.968329 11.003456 7.624356 0.000000 10 C 1.317315 1.359068 5.620639 9.679196 0.000000 11 C 2.204088 1.315249 5.585596 11.138968 2.084752 12 C 2.426144 3.595909 3.325431 9.942608 3.463160 13 C 3.289146 4.355558 2.954970 9.974297 4.253914 14 C 4.588739 5.855037 2.475425 10.038932 5.689415 15 C 5.697824 6.848641 3.184092 10.375483 6.709019 16 C 4.671108 6.386707 1.298710 8.881521 5.931571 17 C 5.980585 8.012552 2.301880 7.754400 7.296138 18 C 5.149524 7.279645 1.380733 6.857942 6.443186 19 C 8.042878 10.145112 6.484579 1.156607 8.844417 20 C 5.487832 7.721808 2.463363 5.385441 6.688127 21 C 6.400150 8.657698 3.727747 4.825810 7.561274 22 C 7.096850 9.339956 4.870743 3.504415 8.138588 23 C 6.994468 9.175350 5.082222 2.591310 7.925743 24 C 6.163502 8.291265 4.244896 3.508565 7.089033 25 C 5.354274 7.522221 2.866249 4.830106 6.426247 26 C 4.035290 4.310320 4.421678 11.323128 4.634801 27 C 4.397656 4.343960 5.201154 11.523709 4.720540 28 C 5.483274 4.918326 6.549590 12.845056 5.573968 29 C 6.178849 5.427185 7.207823 13.912022 6.274940 30 C 5.927129 5.396178 6.671585 13.755434 6.210132 31 C 4.923226 4.860918 5.338271 12.523495 5.441561 32 H 2.097042 2.149640 6.231678 9.335447 1.080478 33 H 3.231910 2.144166 6.090738 12.101501 3.144946 34 H 3.097227 4.825705 1.979824 8.131795 4.188763 35 H 5.088359 6.133282 3.314786 10.929829 6.140259 36 H 6.853222 8.915547 3.342690 7.703657 8.157478 37 H 6.793272 9.019306 4.065616 5.629772 7.990234 38 H 7.934190 10.162896 5.829621 3.481334 8.947624 39 H 6.407017 8.399754 4.884740 3.489232 7.195516 40 H 4.939722 6.988092 2.515518 5.645363 5.981538 41 H 4.172799 4.360048 4.963716 10.738533 4.484719 42 H 7.122597 6.145888 8.282870 14.917297 7.095996 43 H 6.721955 6.096951 7.418540 14.650067 6.992110 44 H 3.258196 3.982593 4.047732 10.873908 4.127585 45 H 2.496580 4.184045 2.706071 9.111485 3.733007 46 H 5.558091 6.819845 3.003922 9.655218 6.540035 47 H 6.597059 7.853252 3.483005 10.561943 7.675527 48 H 6.056577 6.863722 4.187412 11.335393 6.923893 11 12 13 14 15 11 C 0.000000 12 C 2.527301 0.000000 13 C 3.334500 1.550800 0.000000 14 C 4.770537 2.548946 1.561376 0.000000 15 C 5.833718 3.914757 2.551584 1.533542 0.000000 16 C 5.428580 2.964208 2.519230 1.504765 2.480707 17 C 7.208617 4.782187 4.815577 3.914737 4.671657 18 C 6.614060 4.348100 4.261791 3.671085 4.357314 19 C 10.191612 8.873494 8.896783 8.913704 9.279526 20 C 7.281358 5.302281 5.264794 4.932396 5.493755 21 C 8.277445 6.342808 6.506354 6.140933 6.780648 22 C 9.124532 7.407611 7.565838 7.335734 7.895830 23 C 9.087088 7.585208 7.594563 7.532241 7.944865 24 C 8.185709 6.738331 6.562730 6.588084 6.884478 25 C 7.236394 5.551628 5.312939 5.228975 5.574928 26 C 3.240399 2.506115 1.523124 2.533789 3.003024 27 C 3.588885 3.563015 2.532741 3.624581 3.675312 28 C 4.245988 4.693989 3.802759 4.770292 4.680455 29 C 4.593838 5.048865 4.341791 5.120543 5.127293 30 C 4.321023 4.365825 3.838951 4.415229 4.667872 31 C 3.654609 3.092142 2.552578 3.115196 3.633712 32 H 3.127004 4.448756 5.181253 6.588323 7.550786 33 H 1.080609 2.864672 3.525261 4.844737 5.852334 34 H 4.228370 2.612886 1.929935 2.537001 3.130277 35 H 4.925145 2.758461 2.164594 1.092145 2.157141 36 H 8.140439 5.745128 5.875943 4.952005 5.669996 37 H 8.551719 6.507069 6.800622 6.305914 7.054909 38 H 9.971439 8.272115 8.529110 8.267975 8.875455 39 H 8.405964 7.187940 6.900358 7.063024 7.226854 40 H 6.671010 5.059729 4.591091 4.600664 4.799974 41 H 3.845432 3.805527 2.729193 3.872215 3.824279 42 H 5.420338 6.093617 5.424310 6.172681 6.096001 43 H 4.995658 5.041203 4.682366 5.083109 5.380564 44 H 2.757665 1.090408 2.183195 2.830088 4.241101 45 H 3.311297 1.089473 2.177597 2.737748 4.172825 46 H 5.962917 4.191638 2.756440 2.160422 1.090824 47 H 6.804439 4.716028 3.505986 2.174096 1.092176 48 H 5.817919 4.242218 2.819471 2.172520 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432062 0.000000 18 C 2.227676 1.363744 0.000000 19 C 7.734140 6.611644 5.701355 0.000000 20 C 3.594662 2.534810 1.472624 4.228845 0.000000 21 C 4.717838 3.031813 2.501271 3.717827 1.398059 22 C 5.971167 4.407064 3.771529 2.452553 2.418330 23 C 6.316178 5.201799 4.266668 1.434706 2.794142 24 C 5.532161 4.934316 3.760148 2.454300 2.417465 25 C 4.150509 3.753983 2.484056 3.720368 1.397432 26 C 3.861536 6.242027 5.752547 10.273648 6.754821 27 C 4.881607 7.248103 6.571912 10.538457 7.387216 28 C 6.132600 8.535316 7.922268 11.879584 8.767532 29 C 6.571720 8.977682 8.550296 12.907370 9.545175 30 C 5.856532 8.192240 7.943522 12.700872 9.071472 31 C 4.511848 6.830029 6.585501 11.448800 7.735066 32 H 6.708748 7.883378 6.941358 8.597007 6.968271 33 H 5.715858 7.639396 7.176483 11.125365 7.994737 34 H 2.505677 4.245243 3.222521 7.079041 3.802281 35 H 2.120443 4.264710 4.329261 9.791346 5.697329 36 H 3.491107 1.079132 2.201898 6.600779 2.930568 37 H 4.823597 2.746432 2.724129 4.583337 2.156614 38 H 6.860746 5.074131 4.646182 2.668896 3.401940 39 H 6.173056 5.871995 4.629504 2.672212 3.400688 40 H 3.766188 4.018017 2.680112 4.594710 2.145606 41 H 4.912544 7.164012 6.314252 9.796403 6.944138 42 H 7.637145 10.045073 9.628274 13.928215 10.617637 43 H 6.489898 8.735802 8.628750 13.577617 9.831279 44 H 3.389200 5.145290 4.979035 9.790066 6.073113 45 H 2.551519 3.920323 3.492228 8.027773 4.408040 46 H 2.761942 4.796852 4.202221 8.596111 5.104564 47 H 2.690906 4.480877 4.406192 9.457214 5.600407 48 H 3.434349 5.704172 5.410973 10.255183 6.538540 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397484 0.000000 24 C 2.780698 2.417881 1.396653 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019439 9.055899 9.010502 7.906695 6.701307 27 C 8.710612 9.615785 9.373410 8.157550 7.076331 28 C 10.091472 10.999035 10.737180 9.503179 8.444358 29 C 10.829608 11.836198 11.702591 10.525980 9.386832 30 C 10.289420 11.394254 11.422289 10.340490 9.114425 31 C 8.930762 10.057820 10.142689 9.109418 7.852637 32 H 7.748563 8.151376 7.826976 7.044534 6.582966 33 H 9.020350 9.952703 9.971136 9.051030 8.020841 34 H 5.125636 6.001321 5.830375 4.707227 3.532703 35 H 6.794509 8.060679 8.386917 7.530286 6.158574 36 H 2.929819 4.248297 5.263258 5.269914 4.273331 37 H 1.084300 2.132834 3.384502 3.864728 3.394567 38 H 2.146707 1.083867 2.151699 3.398586 3.866357 39 H 3.864561 3.398807 2.151045 1.083879 2.146604 40 H 3.387750 3.865442 3.390614 2.142933 1.082932 41 H 8.287172 9.077889 8.702671 7.432999 6.453037 42 H 11.907900 12.903898 12.743009 11.547180 10.429431 43 H 10.999902 12.156961 12.270462 11.237324 9.979042 44 H 7.031663 8.173802 8.474257 7.697833 6.476028 45 H 5.349121 6.435032 6.719259 5.995997 4.816150 46 H 6.457676 7.444824 7.324547 6.168805 4.938798 47 H 6.796261 7.952840 8.107269 7.141729 5.829079 48 H 7.839926 8.942164 8.942934 7.832028 6.550453 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384208 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380334 1.389171 0.000000 31 C 1.392023 2.375725 2.716025 2.388276 1.381737 32 H 5.611086 5.565229 6.393846 7.183378 7.219603 33 H 3.042768 3.466350 3.851915 3.895612 3.512736 34 H 3.200702 3.615454 4.999271 5.878893 5.635984 35 H 2.748390 4.026711 4.977715 5.028592 4.074107 36 H 7.296502 8.323290 9.605073 10.016842 9.187267 37 H 8.320036 9.150101 10.514283 11.136935 10.472986 38 H 10.033041 10.637655 12.021241 12.827344 12.339123 39 H 8.129636 8.196825 9.492672 10.610097 10.565901 40 H 5.882779 6.142690 7.491828 8.486110 8.306142 41 H 2.144380 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398306 2.140400 1.082983 2.165461 43 H 3.404184 3.867987 3.379517 2.166306 1.083303 44 H 2.716112 3.950515 4.873482 4.922901 3.996111 45 H 3.453906 4.477318 5.691414 6.104958 5.400444 46 H 3.319548 3.663756 4.763782 5.475628 5.252267 47 H 4.012870 4.735682 5.661591 5.993353 5.440146 48 H 2.672639 3.195687 3.950208 4.277138 3.896916 31 32 33 34 35 31 C 0.000000 32 H 6.483935 0.000000 33 H 3.058035 4.158280 0.000000 34 H 4.434147 4.814106 4.817068 0.000000 35 H 2.805567 7.113620 4.799777 3.531284 0.000000 36 H 7.828618 8.693492 8.580100 5.281676 5.211909 37 H 9.094968 8.248358 9.230133 5.663467 6.806642 38 H 10.989006 8.918202 10.804267 7.026535 8.930666 39 H 9.408757 7.054900 9.294803 4.979343 8.067559 40 H 7.100169 6.208555 7.413975 2.736067 5.613539 41 H 3.363487 5.185956 4.004686 3.177901 4.516096 42 H 3.384170 7.961053 4.658035 6.930640 6.036830 43 H 2.129965 8.021368 4.066522 6.552395 4.538952 44 H 2.769758 5.161917 2.731048 3.613380 2.597067 45 H 4.082223 4.579210 3.808974 2.518556 3.043973 46 H 4.256896 7.273119 6.134734 2.689254 3.057135 47 H 4.447993 8.510531 6.798319 3.945981 2.525973 48 H 3.098750 7.810715 5.669996 3.788964 2.475728 36 37 38 39 40 36 H 0.000000 37 H 2.316700 0.000000 38 H 4.714118 2.460131 0.000000 39 H 6.282427 4.948540 4.291516 0.000000 40 H 4.739772 4.288343 4.949276 2.474887 0.000000 41 H 8.239561 8.838573 10.122326 7.367851 5.472356 42 H 11.080168 12.219812 13.899472 11.591219 9.509618 43 H 9.681044 11.097976 13.068818 11.517199 9.215156 44 H 6.043347 7.053075 8.983094 8.205684 6.031955 45 H 4.831187 5.465799 7.258998 6.560922 4.499906 46 H 5.805994 6.889732 8.470697 6.395629 4.056822 47 H 5.370625 6.979084 8.883874 7.560651 5.167515 48 H 6.700208 8.116078 9.932172 8.098360 5.710630 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532340 0.000000 44 H 4.441461 5.919383 4.469396 0.000000 45 H 4.560390 7.160317 6.041327 1.774007 0.000000 46 H 3.499759 6.436981 6.087590 4.752848 4.375523 47 H 4.900831 6.914235 6.022163 4.939793 4.826484 48 H 3.547576 5.178773 4.598581 4.434793 4.737030 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338053 0.0735398 0.0655826 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1339810985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0928745415 Hartrees. 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-44707.chk" B after Tr= -0.000028 0.000001 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827039 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000252 -0.000000300 -0.000000165 2 9 0.000000173 -0.000000262 -0.000000104 3 9 0.000000054 0.000000406 0.000000305 4 8 -0.000000147 0.000000125 0.000000775 5 7 -0.000001361 -0.000000020 0.000000372 6 7 0.000000284 0.000000333 -0.000000322 7 7 0.000000291 -0.000000206 0.000000149 8 7 0.000000602 0.000000090 -0.000001004 9 7 -0.000000256 0.000000453 0.000000092 10 6 -0.000000394 0.000000585 0.000000867 11 6 -0.000000687 0.000000023 0.000000851 12 6 0.000000489 0.000000066 -0.000000415 13 6 -0.000000054 -0.000000130 -0.000000465 14 6 0.000000421 -0.000000622 0.000000359 15 6 0.000000665 0.000000037 0.000000058 16 6 -0.000000217 0.000000472 -0.000001129 17 6 -0.000000001 -0.000000032 -0.000000263 18 6 -0.000000430 -0.000000479 0.000000881 19 6 0.000000419 -0.000000630 0.000000554 20 6 0.000000052 -0.000000351 0.000000191 21 6 -0.000000325 0.000000001 -0.000000731 22 6 -0.000000383 0.000000099 0.000000175 23 6 -0.000000080 0.000000042 0.000000170 24 6 -0.000000091 0.000000272 -0.000000440 25 6 -0.000000352 0.000000078 0.000000212 26 6 -0.000000266 0.000000055 0.000000132 27 6 0.000000171 0.000000221 0.000000260 28 6 0.000000826 -0.000000233 0.000000264 29 6 0.000000017 0.000000367 -0.000000059 30 6 0.000000390 0.000000378 -0.000000541 31 6 0.000000480 -0.000000528 0.000000907 32 1 -0.000000237 0.000000291 0.000000366 33 1 -0.000000208 0.000000154 -0.000000240 34 1 0.000000033 0.000000223 -0.000000387 35 1 -0.000000182 -0.000000127 -0.000000248 36 1 -0.000000164 -0.000000539 -0.000000178 37 1 -0.000000317 -0.000000219 -0.000000250 38 1 -0.000000240 -0.000000138 0.000000160 39 1 0.000000187 0.000000099 0.000000145 40 1 -0.000000043 -0.000000081 -0.000000147 41 1 -0.000000049 0.000000332 0.000000014 42 1 0.000000358 0.000000304 -0.000000080 43 1 -0.000000120 0.000000123 -0.000000226 44 1 -0.000000082 -0.000000304 -0.000000038 45 1 -0.000000152 -0.000000373 -0.000000204 46 1 0.000000009 0.000000057 -0.000000352 47 1 0.000000368 -0.000000053 -0.000000184 48 1 0.000000299 -0.000000058 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001361 RMS 0.000000376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001174 RMS 0.000000272 Search for a local minimum. Step number 254 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 DE= 4.91D-11 DEPred=-4.29D-12 R=-1.15D+01 Trust test=-1.15D+01 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 1 1 -1 1 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00133 0.00219 0.00248 0.00341 0.00428 Eigenvalues --- 0.00606 0.00713 0.00980 0.01187 0.01337 Eigenvalues --- 0.01393 0.01550 0.01633 0.01681 0.01761 Eigenvalues --- 0.01882 0.01963 0.02027 0.02080 0.02108 Eigenvalues --- 0.02145 0.02159 0.02202 0.02259 0.02297 Eigenvalues --- 0.02376 0.02467 0.02517 0.02668 0.02760 Eigenvalues --- 0.03273 0.03567 0.03828 0.03928 0.04204 Eigenvalues --- 0.04502 0.04606 0.04894 0.05370 0.05424 Eigenvalues --- 0.05458 0.05766 0.05848 0.06379 0.07007 Eigenvalues --- 0.07497 0.07753 0.08204 0.09007 0.11377 Eigenvalues --- 0.11566 0.12398 0.13016 0.13496 0.13618 Eigenvalues --- 0.14039 0.14335 0.14513 0.14970 0.15242 Eigenvalues --- 0.15302 0.15490 0.15732 0.15892 0.16358 Eigenvalues --- 0.16765 0.17733 0.18371 0.18826 0.18920 Eigenvalues --- 0.20424 0.20832 0.21009 0.21225 0.21995 Eigenvalues --- 0.22179 0.22381 0.22884 0.22957 0.23737 Eigenvalues --- 0.23794 0.24365 0.24858 0.25001 0.25925 Eigenvalues --- 0.26942 0.27634 0.27877 0.28869 0.29157 Eigenvalues --- 0.30323 0.30797 0.31569 0.32437 0.33190 Eigenvalues --- 0.33713 0.33941 0.34472 0.34602 0.34833 Eigenvalues --- 0.35126 0.35284 0.35386 0.35561 0.35614 Eigenvalues --- 0.35742 0.35874 0.36095 0.36482 0.36799 Eigenvalues --- 0.37038 0.37559 0.38106 0.38753 0.39355 Eigenvalues --- 0.40082 0.40818 0.41223 0.42764 0.43048 Eigenvalues --- 0.43608 0.45280 0.45715 0.46346 0.46769 Eigenvalues --- 0.47700 0.48845 0.49130 0.49892 0.50879 Eigenvalues --- 0.51314 0.52172 0.53812 0.55039 0.55805 Eigenvalues --- 0.61666 0.64029 1.28670 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-7.23478873D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33446212D-03 Quartic linear search produced a step of -0.91654. Iteration 1 RMS(Cart)= 0.00003381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 -0.00000 -0.00000 0.00000 0.00000 3.28312 R2 3.25236 0.00000 -0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 -0.00000 -0.00000 0.00000 0.00000 2.56799 R4 2.53436 -0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 -0.00000 -0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 -0.00000 -0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 0.00000 0.00000 0.00000 0.00001 2.55415 R8 2.54570 -0.00000 -0.00000 0.00000 -0.00000 2.54570 R9 2.72666 -0.00000 -0.00000 0.00000 -0.00000 2.72666 R10 2.48936 -0.00000 -0.00000 -0.00000 -0.00000 2.48936 R11 2.56827 -0.00000 -0.00000 0.00000 0.00000 2.56827 R12 2.48546 0.00000 0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 0.00000 0.00000 -0.00000 -0.00000 2.45421 R14 2.60921 0.00000 0.00000 -0.00000 0.00000 2.60921 R15 2.18567 -0.00000 -0.00000 0.00000 0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04205 0.00000 0.00000 -0.00000 0.00000 2.04205 R18 2.93059 -0.00000 -0.00000 0.00000 0.00000 2.93059 R19 2.06057 -0.00000 -0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 -0.00000 -0.00000 2.05880 R21 2.95057 -0.00000 -0.00000 0.00000 0.00000 2.95058 R22 2.87829 -0.00000 -0.00000 0.00000 -0.00000 2.87829 R23 2.89797 -0.00000 -0.00000 0.00000 0.00000 2.89798 R24 2.84359 -0.00000 -0.00000 0.00000 -0.00000 2.84359 R25 2.06385 0.00000 0.00000 0.00000 0.00000 2.06386 R26 2.06136 -0.00000 -0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 -0.00000 -0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 0.00000 0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 -0.00000 0.00000 -0.00000 -0.00000 2.78286 R32 2.71120 0.00000 0.00000 0.00000 0.00000 2.71120 R33 2.64195 -0.00000 -0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 0.00000 0.00000 -0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63929 0.00000 0.00000 0.00000 0.00000 2.63929 R40 2.61617 0.00000 -0.00000 0.00000 0.00000 2.61617 R41 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 0.00000 0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 -0.00000 -0.00000 0.00000 0.00000 2.62958 R44 2.63054 -0.00000 -0.00000 0.00000 0.00000 2.63054 R45 2.61577 -0.00000 -0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 0.00000 0.00000 -0.00000 0.00000 2.61484 R48 2.62515 0.00000 0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 0.00000 0.00000 -0.00000 0.00000 2.04654 R50 2.61110 0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 0.00000 0.00000 -0.00000 -0.00000 1.55983 A2 1.87130 -0.00000 0.00000 0.00000 0.00000 1.87130 A3 1.91139 -0.00000 -0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 0.00000 0.00000 -0.00000 -0.00000 2.10248 A5 2.26616 0.00000 0.00000 0.00000 0.00000 2.26616 A6 1.78736 0.00000 0.00000 -0.00000 0.00000 1.78736 A7 1.78766 0.00000 0.00000 0.00000 0.00000 1.78767 A8 1.96260 -0.00000 -0.00000 0.00000 -0.00000 1.96260 A9 2.00995 -0.00000 -0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 0.00000 -0.00000 0.00000 0.00000 2.12365 A11 2.14956 0.00000 0.00000 -0.00000 -0.00000 2.14956 A12 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 0.00000 0.00000 0.00000 0.00000 2.14303 A14 2.21180 -0.00000 -0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 0.00000 0.00000 0.00000 0.00000 1.95291 A16 1.91093 -0.00000 0.00000 -0.00000 0.00000 1.91093 A17 1.85398 -0.00000 -0.00000 -0.00000 -0.00000 1.85398 A18 1.92479 -0.00000 -0.00000 0.00000 0.00000 1.92480 A19 1.91806 -0.00000 -0.00000 -0.00000 -0.00001 1.91805 A20 1.90135 0.00000 -0.00000 0.00000 0.00000 1.90135 A21 1.91807 0.00000 -0.00000 0.00000 -0.00000 1.91807 A22 1.92542 -0.00000 0.00000 0.00000 0.00000 1.92542 A23 1.86601 0.00000 0.00000 0.00000 0.00001 1.86602 A24 1.91941 -0.00000 -0.00000 -0.00001 -0.00001 1.91940 A25 1.90637 -0.00000 0.00000 0.00000 0.00000 1.90638 A26 1.92782 0.00000 0.00000 -0.00000 0.00000 1.92782 A27 1.93838 0.00000 0.00000 0.00000 0.00000 1.93838 A28 1.92829 -0.00000 -0.00000 -0.00000 -0.00000 1.92828 A29 1.88523 0.00000 0.00000 -0.00000 -0.00000 1.88523 A30 1.91050 0.00000 0.00000 0.00000 0.00000 1.91050 A31 1.90815 -0.00000 -0.00000 0.00001 0.00000 1.90816 A32 1.89248 0.00000 -0.00000 -0.00000 -0.00000 1.89248 A33 1.91398 0.00000 0.00000 0.00000 0.00000 1.91399 A34 1.93145 -0.00000 -0.00000 -0.00000 -0.00000 1.93145 A35 1.93000 -0.00000 -0.00000 0.00000 0.00000 1.93000 A36 1.90149 -0.00000 0.00000 -0.00000 -0.00000 1.90149 A37 1.89358 -0.00000 -0.00000 -0.00000 -0.00000 1.89358 A38 1.89263 0.00000 -0.00000 0.00000 0.00000 1.89263 A39 1.98376 -0.00000 -0.00000 0.00000 -0.00000 1.98376 A40 2.13780 0.00000 0.00000 -0.00001 -0.00000 2.13780 A41 2.16148 -0.00000 -0.00000 0.00001 0.00000 2.16149 A42 1.92862 -0.00000 -0.00000 0.00000 0.00000 1.92862 A43 2.11514 0.00000 0.00000 -0.00000 0.00000 2.11514 A44 2.23918 -0.00000 -0.00000 -0.00000 -0.00000 2.23918 A45 1.98988 -0.00000 0.00000 -0.00000 -0.00000 1.98987 A46 2.08302 0.00000 -0.00000 0.00000 0.00000 2.08302 A47 2.21023 -0.00000 0.00000 -0.00000 -0.00000 2.21023 A48 2.11537 -0.00000 -0.00000 -0.00000 -0.00000 2.11537 A49 2.09193 0.00000 -0.00000 0.00000 0.00000 2.09193 A50 2.07588 0.00000 0.00000 -0.00000 -0.00000 2.07588 A51 2.10804 0.00000 -0.00000 0.00000 0.00000 2.10804 A52 2.09622 -0.00000 -0.00000 0.00000 -0.00000 2.09622 A53 2.07874 0.00000 0.00000 -0.00000 -0.00000 2.07874 A54 2.09142 -0.00000 -0.00000 -0.00000 -0.00000 2.09142 A55 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A56 2.08960 -0.00000 0.00000 -0.00000 -0.00000 2.08959 A57 2.09402 0.00000 0.00000 -0.00000 -0.00000 2.09402 A58 2.09750 0.00000 -0.00000 0.00000 0.00000 2.09751 A59 2.09166 -0.00000 -0.00000 -0.00000 -0.00000 2.09166 A60 2.09290 0.00000 0.00000 -0.00000 0.00000 2.09290 A61 2.08973 -0.00000 -0.00000 -0.00000 -0.00000 2.08973 A62 2.10055 0.00000 0.00000 0.00000 0.00000 2.10055 A63 2.10640 0.00000 -0.00000 0.00000 0.00000 2.10640 A64 2.08100 -0.00000 -0.00000 0.00000 -0.00000 2.08099 A65 2.09578 0.00000 0.00000 -0.00000 0.00000 2.09578 A66 2.10508 0.00000 0.00000 0.00000 0.00000 2.10508 A67 2.13234 -0.00000 -0.00000 0.00000 0.00000 2.13234 A68 2.04530 0.00000 0.00000 -0.00000 -0.00000 2.04530 A69 2.09118 0.00000 0.00000 0.00000 0.00000 2.09118 A70 2.09001 -0.00000 -0.00000 -0.00000 -0.00000 2.09001 A71 2.10194 -0.00000 0.00000 0.00000 0.00000 2.10194 A72 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 A73 2.07411 -0.00000 -0.00000 -0.00000 -0.00000 2.07410 A74 2.13734 0.00000 -0.00000 0.00000 0.00000 2.13734 A75 2.06441 -0.00000 -0.00000 0.00000 0.00000 2.06441 A76 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A77 2.12621 0.00000 0.00000 0.00000 0.00000 2.12621 A78 2.07805 -0.00000 -0.00000 0.00000 -0.00000 2.07805 A79 2.12719 0.00000 0.00000 0.00000 0.00000 2.12719 A80 2.07795 0.00000 0.00000 -0.00000 -0.00000 2.07795 A81 2.07980 -0.00000 -0.00000 -0.00000 -0.00000 2.07980 A82 2.05327 0.00000 -0.00000 0.00000 -0.00000 2.05327 A83 2.15009 0.00000 0.00000 -0.00000 0.00000 2.15009 A84 3.13950 -0.00000 -0.00000 0.00000 0.00000 3.13950 A85 3.14454 -0.00000 -0.00000 -0.00000 -0.00001 3.14453 D1 -0.00088 0.00000 0.00000 -0.00001 -0.00001 -0.00089 D2 3.12333 0.00000 0.00000 0.00000 0.00001 3.12333 D3 0.00786 -0.00000 0.00000 0.00000 0.00000 0.00786 D4 -3.11158 -0.00000 0.00000 0.00000 0.00000 -3.11157 D5 1.15828 -0.00000 -0.00000 0.00000 0.00000 1.15828 D6 -0.96101 0.00000 0.00000 0.00001 0.00001 -0.96100 D7 -3.05786 -0.00000 -0.00000 0.00001 0.00001 -3.05786 D8 0.00897 0.00000 0.00000 0.00001 0.00001 0.00898 D9 3.07335 0.00000 -0.00000 -0.00001 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0.00000 0.00000 0.00000 0.00323 D101 -3.11104 0.00000 0.00001 -0.00001 -0.00000 -3.11104 D102 0.01924 0.00000 0.00001 -0.00001 -0.00000 0.01923 D103 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D104 3.12895 0.00000 0.00000 0.00000 0.00000 3.12895 D105 -0.02424 -0.00000 -0.00001 0.00000 -0.00000 -0.02424 D106 3.10848 -0.00000 -0.00001 0.00000 -0.00000 3.10848 D107 -3.13342 0.00000 0.00000 -0.00001 -0.00001 -3.13342 D108 -0.00070 -0.00000 -0.00000 -0.00001 -0.00001 -0.00070 D109 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D110 0.00246 0.00000 0.00000 0.00000 0.00000 0.00246 D111 0.01220 0.00000 0.00000 -0.00000 0.00000 0.01220 D112 -3.12774 0.00000 0.00000 0.00001 0.00001 -3.12773 D113 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D114 -0.00177 -0.00000 -0.00000 0.00001 0.00000 -0.00177 D115 -0.00148 -0.00000 -0.00000 -0.00001 -0.00001 -0.00149 D116 3.13817 -0.00000 -0.00000 -0.00000 -0.00000 3.13816 D117 -0.00055 0.00000 -0.00000 0.00001 0.00000 -0.00054 D118 3.14122 0.00000 0.00000 0.00001 0.00001 3.14123 D119 -3.14016 0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D121 3.13450 -0.00000 -0.00000 0.00000 0.00000 3.13450 D122 0.00165 0.00000 0.00000 0.00000 0.00000 0.00166 D123 -0.00727 -0.00000 -0.00000 -0.00000 -0.00000 -0.00727 D124 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-6.849667D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003775 7.875834 6.630610 2 9 0 -2.037085 10.798581 2.859701 3 9 0 2.342582 9.517442 -0.057271 4 8 0 1.068591 8.394152 4.422524 5 7 0 1.132137 11.116272 5.112687 6 7 0 2.111210 10.810065 5.992725 7 7 0 2.805854 12.410413 4.557062 8 7 0 -0.505509 7.375326 6.474926 9 7 0 3.789776 4.383189 12.018258 10 6 0 3.087563 11.612160 5.620311 11 6 0 1.571252 12.065076 4.263158 12 6 0 -0.112790 10.386878 5.120420 13 6 0 -0.073828 9.166314 4.164551 14 6 0 -1.363124 8.304707 4.346901 15 6 0 -1.346721 7.084827 3.417720 16 6 0 -1.492446 7.846103 5.774231 17 6 0 -2.215779 7.205909 8.006242 18 6 0 -0.890223 7.012830 7.750472 19 6 0 3.003142 4.832260 11.299034 20 6 0 0.112350 6.461141 8.677353 21 6 0 -0.129557 6.399318 10.052934 22 6 0 0.812054 5.864717 10.914096 23 6 0 2.024161 5.386762 10.408804 24 6 0 2.280258 5.453854 9.037471 25 6 0 1.330442 5.987115 8.183019 26 6 0 0.038920 9.658086 2.727417 27 6 0 1.155300 9.346527 1.957393 28 6 0 1.257499 9.832325 0.665269 29 6 0 0.283486 10.631423 0.093072 30 6 0 -0.835493 10.950605 0.851889 31 6 0 -0.934499 10.461569 2.140393 32 1 0 4.036731 11.628195 6.136312 33 1 0 0.961963 12.462332 3.463989 34 1 0 0.964665 8.014294 5.313038 35 1 0 -2.224802 8.931029 4.106042 36 1 0 -2.763731 6.974718 8.906699 37 1 0 -1.055268 6.790079 10.460453 38 1 0 0.619987 5.822160 11.979960 39 1 0 3.222500 5.086081 8.647960 40 1 0 1.524395 6.036337 7.118735 41 1 0 1.942330 8.734954 2.376388 42 1 0 0.407582 10.991391 -0.920770 43 1 0 -1.632813 11.571866 0.462193 44 1 0 -0.928379 11.056384 4.845525 45 1 0 -0.261990 10.050207 6.145770 46 1 0 -0.449030 6.493714 3.603818 47 1 0 -2.225249 6.458724 3.588103 48 1 0 -1.343998 7.398765 2.372376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867926 0.000000 3 F 8.718152 5.415859 0.000000 4 O 4.661380 4.227164 4.790971 0.000000 5 N 5.469031 3.901390 5.545260 2.808968 0.000000 6 N 5.931246 5.198492 6.190869 3.064183 1.351596 7 N 7.655965 5.378949 5.465892 4.377960 2.187430 8 N 2.552661 5.209055 7.441094 2.779955 4.304910 9 N 9.347601 12.609073 13.201263 9.010430 10.004217 10 C 7.217011 5.877491 6.097359 3.983280 2.080211 11 C 6.639688 4.073548 5.074593 3.708605 1.347127 12 C 4.116286 2.997208 5.795969 2.419437 1.442886 13 C 4.041210 2.867282 4.877100 1.402821 2.481059 14 C 2.844468 2.980838 5.882152 2.434534 3.836359 15 C 3.700565 3.818371 5.621756 2.925354 5.026947 16 C 1.737350 4.184286 7.176854 2.947266 4.245007 17 C 1.721075 6.279021 9.546836 5.004201 5.905263 18 C 2.542827 6.290218 8.813907 4.101248 5.280727 19 C 8.193935 11.498835 12.302558 7.982227 9.014452 20 C 3.987574 7.568258 9.518854 4.770167 5.951223 21 C 4.706754 8.644928 10.865101 6.092326 6.946047 22 C 6.078930 9.865793 11.664296 6.971682 7.831834 23 C 6.763902 10.137577 11.256227 6.767057 7.853143 24 C 6.291261 9.239610 9.961474 5.604571 6.984632 25 C 4.976210 7.926422 9.021642 4.472551 5.981180 26 C 5.260165 2.372345 3.616784 2.351838 3.001824 27 C 6.426493 3.621318 2.344722 2.644128 3.617792 28 C 7.587596 4.074734 1.341127 4.027530 4.630741 29 C 7.819128 3.614862 2.345939 4.936186 5.113886 30 C 6.895599 2.344833 3.602872 4.786484 4.696107 31 C 5.579425 1.358924 4.057138 3.673515 3.678879 32 H 7.993327 6.950948 6.759134 4.712320 3.121945 33 H 6.840360 3.482459 4.793512 4.180938 2.135191 34 H 4.183740 4.773010 5.744418 0.973708 3.112949 35 H 2.844940 2.253077 6.207902 3.351841 4.130092 36 H 2.459718 7.191393 10.625095 6.067067 6.835553 37 H 4.432069 8.648900 11.384481 6.598515 7.217983 38 H 6.779733 10.723988 12.708949 7.995700 8.686159 39 H 7.114697 9.685031 9.807766 5.782470 7.295956 40 H 4.911857 7.314539 8.017643 3.610624 5.475750 41 H 6.580307 4.508646 2.587506 2.250831 3.716775 42 H 8.852537 4.506166 2.581159 5.977741 6.078091 43 H 7.320490 2.551363 4.504915 5.751494 5.429513 44 H 4.196391 2.288927 6.091382 3.354742 2.078626 45 H 3.532755 3.809104 6.748730 2.735423 2.036503 46 H 4.195050 4.648388 5.508140 2.566148 5.113200 47 H 3.445454 4.404582 6.596180 3.910438 5.940467 48 H 4.595107 3.503799 4.897229 3.318808 5.240268 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344786 6.324194 0.000000 9 N 8.968242 11.003357 7.624362 0.000000 10 C 1.317314 1.359068 5.620614 9.679094 0.000000 11 C 2.204089 1.315249 5.585571 11.138888 2.084754 12 C 2.426145 3.595908 3.325411 9.942559 3.463159 13 C 3.289153 4.355550 2.954965 9.974289 4.253916 14 C 4.588741 5.855029 2.475427 10.038944 5.689414 15 C 5.697836 6.848638 3.184106 10.375534 6.709026 16 C 4.671097 6.386690 1.298710 8.881526 5.931557 17 C 5.980553 8.012521 2.301880 7.754399 7.296105 18 C 5.149491 7.279612 1.380734 6.857944 6.443152 19 C 8.042798 10.145023 6.484585 1.156607 8.844324 20 C 5.487787 7.721761 2.463366 5.385442 6.688079 21 C 6.400080 8.657627 3.727744 4.825810 7.561199 22 C 7.096771 9.339874 4.870743 3.504415 8.138501 23 C 6.994394 9.175272 5.082226 2.591311 7.925660 24 C 6.163444 8.291202 4.244902 3.508570 7.088967 25 C 5.354235 7.522178 2.866257 4.830110 6.426203 26 C 4.035304 4.310316 4.421676 11.323127 4.634811 27 C 4.397682 4.343962 5.201156 11.523723 4.720562 28 C 5.483300 4.918332 6.549592 12.845072 5.573992 29 C 6.178867 5.427187 7.207825 13.912030 6.274956 30 C 5.927142 5.396180 6.671586 13.755431 6.210144 31 C 4.923236 4.860918 5.338268 12.523486 5.441569 32 H 2.097043 2.149641 6.231653 9.335330 1.080479 33 H 3.231912 2.144164 6.090717 12.101429 3.144947 34 H 3.097236 4.825696 1.979817 8.131799 4.188765 35 H 5.088354 6.133273 3.314784 10.929829 6.140253 36 H 6.853187 8.915515 3.342690 7.703653 8.157442 37 H 6.793191 9.019226 4.065609 5.629771 7.990149 38 H 7.934099 10.162800 5.829620 3.481331 8.947523 39 H 6.406967 8.399695 4.884749 3.489236 7.195455 40 H 4.939709 6.988072 2.515530 5.645367 5.981520 41 H 4.172828 4.360047 4.963720 10.738555 4.484742 42 H 7.122615 6.145891 8.282873 14.917307 7.096013 43 H 6.721966 6.096957 7.418539 14.650058 6.992121 44 H 3.258195 3.982600 4.047709 10.873850 4.127586 45 H 2.496574 4.184045 2.706036 9.111423 3.733003 46 H 5.558109 6.819843 3.003945 9.655288 6.540048 47 H 6.597064 7.853247 3.483017 10.562002 7.675529 48 H 6.056596 6.863726 4.187425 11.335447 6.923909 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334492 1.550800 0.000000 14 C 4.770529 2.548941 1.561378 0.000000 15 C 5.833713 3.914755 2.551588 1.533542 0.000000 16 C 5.428566 2.964196 2.519227 1.504764 2.480710 17 C 7.208591 4.782164 4.815572 3.914735 4.671665 18 C 6.614031 4.348077 4.261787 3.671087 4.357329 19 C 10.191540 8.873448 8.896776 8.913715 9.279573 20 C 7.281319 5.302252 5.264790 4.932400 5.493779 21 C 8.277384 6.342761 6.506338 6.140929 6.780669 22 C 9.124462 7.407561 7.565824 7.335734 7.895861 23 C 9.087023 7.585165 7.594556 7.532249 7.944906 24 C 8.185659 6.738300 6.562730 6.588098 6.884522 25 C 7.236361 5.551608 5.312944 5.228989 5.574966 26 C 3.240392 2.506116 1.523124 2.533790 3.003029 27 C 3.588882 3.563021 2.532741 3.624582 3.675317 28 C 4.245988 4.693995 3.802759 4.770293 4.680459 29 C 4.593835 5.048868 4.341792 5.120546 5.127300 30 C 4.321021 4.365827 3.838953 4.415233 4.667878 31 C 3.654607 3.092142 2.552578 3.115197 3.633715 32 H 3.127005 4.448757 5.181255 6.588323 7.550794 33 H 1.080609 2.864676 3.525250 4.844730 5.852326 34 H 4.228360 2.612884 1.929933 2.536998 3.130279 35 H 4.925136 2.758451 2.164595 1.092146 2.157145 36 H 8.140412 5.745105 5.875938 4.952003 5.670003 37 H 8.551647 6.507010 6.800595 6.305901 7.054921 38 H 9.971356 8.272056 8.529090 8.267972 8.875484 39 H 8.405919 7.187917 6.900365 7.063045 7.226906 40 H 6.670998 5.059728 4.591109 4.600688 4.800016 41 H 3.845427 3.805533 2.729192 3.872215 3.824284 42 H 5.420335 6.093620 5.424311 6.172684 6.096009 43 H 4.995660 5.041205 4.682368 5.083111 5.380568 44 H 2.757674 1.090408 2.183197 2.830081 4.241097 45 H 3.311299 1.089473 2.177591 2.737736 4.172814 46 H 5.962913 4.191641 2.756444 2.160424 1.090823 47 H 6.804433 4.716022 3.505987 2.174095 1.092175 48 H 5.817920 4.242220 2.819477 2.172520 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432062 0.000000 18 C 2.227677 1.363743 0.000000 19 C 7.734145 6.611643 5.701356 0.000000 20 C 3.594663 2.534808 1.472624 4.228846 0.000000 21 C 4.717833 3.031808 2.501268 3.717827 1.398058 22 C 5.971165 4.407060 3.771528 2.452552 2.418331 23 C 6.316181 5.201797 4.266669 1.434707 2.794143 24 C 5.532167 4.934316 3.760149 2.454304 2.417465 25 C 4.150517 3.753983 2.484057 3.720371 1.397431 26 C 3.861534 6.242021 5.752545 10.273647 6.754820 27 C 4.881607 7.248102 6.571915 10.538471 7.387223 28 C 6.132599 8.535315 7.922270 11.879599 8.767539 29 C 6.571721 8.977680 8.550298 12.907378 9.545178 30 C 5.856533 8.192234 7.943521 12.700870 9.071471 31 C 4.511846 6.830020 6.585495 11.448792 7.735061 32 H 6.708735 7.883345 6.941324 8.596902 6.968221 33 H 5.715848 7.639377 7.176461 11.125301 7.994704 34 H 2.505670 4.245239 3.222518 7.079044 3.802281 35 H 2.120441 4.264702 4.329257 9.791345 5.697325 36 H 3.491107 1.079132 2.201896 6.600774 2.930564 37 H 4.823586 2.746425 2.724124 4.583336 2.156612 38 H 6.860742 5.074127 4.646181 2.668894 3.401942 39 H 6.173066 5.871996 4.629506 2.672215 3.400689 40 H 3.766201 4.018017 2.680113 4.594713 2.145604 41 H 4.912543 7.164014 6.314257 9.796425 6.944149 42 H 7.637146 10.045071 9.628276 13.928225 10.617641 43 H 6.489898 8.735795 8.628747 13.577610 9.831275 44 H 3.389185 5.145259 4.979006 9.790013 6.073078 45 H 2.551497 3.920290 3.492192 8.027714 4.407997 46 H 2.761949 4.796869 4.202246 8.596177 5.104602 47 H 2.690906 4.480884 4.406205 9.457267 5.600432 48 H 3.434351 5.704177 5.410986 10.255232 6.538564 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406328 1.397485 0.000000 24 C 2.780697 2.417882 1.396654 0.000000 25 C 2.407923 2.782532 2.407445 1.384415 0.000000 26 C 8.019424 9.055888 9.010500 7.906703 6.701318 27 C 8.710608 9.615786 9.373421 8.157569 7.076351 28 C 10.091468 10.999036 10.737192 9.503200 8.444379 29 C 10.829598 11.836192 11.702597 10.525996 9.386851 30 C 10.289402 11.394239 11.422286 10.340500 9.114438 31 C 8.930740 10.057801 10.142681 9.109421 7.852645 32 H 7.748486 8.151284 7.826884 7.044459 6.582917 33 H 9.020297 9.952642 9.971079 9.050986 8.020814 34 H 5.125630 6.001318 5.830377 4.707232 3.532710 35 H 6.794494 8.060668 8.386915 7.530292 6.158582 36 H 2.929814 4.248292 5.263253 5.269910 4.273327 37 H 1.084300 2.132833 3.384501 3.864726 3.394564 38 H 2.146708 1.083867 2.151699 3.398587 3.866357 39 H 3.864560 3.398807 2.151046 1.083880 2.146605 40 H 3.387748 3.865442 3.390615 2.142933 1.082931 41 H 8.287175 9.077898 8.702689 7.433023 6.453060 42 H 11.907890 12.903892 12.743016 11.547199 10.429450 43 H 10.999880 12.156940 12.270455 11.237330 9.979052 44 H 7.031607 8.173742 8.474207 7.697798 6.476004 45 H 5.349062 6.434969 6.719202 5.995950 4.816113 46 H 6.457714 7.444872 7.324606 6.168865 4.938850 47 H 6.796285 7.952875 8.107315 7.141776 5.829117 48 H 7.839945 8.942194 8.942976 7.832075 6.550493 26 27 28 29 30 26 C 0.000000 27 C 1.391514 0.000000 28 C 2.401613 1.384207 0.000000 29 C 2.819037 2.426255 1.383715 0.000000 30 C 2.439838 2.785402 2.380334 1.389171 0.000000 31 C 1.392023 2.375725 2.716026 2.388276 1.381739 32 H 5.611095 5.565251 6.393872 7.183395 7.219615 33 H 3.042752 3.466330 3.851897 3.895593 3.512725 34 H 3.200702 3.615459 4.999275 5.878896 5.635987 35 H 2.748392 4.026714 4.977717 5.028596 4.074111 36 H 7.296496 8.323289 9.605070 10.016839 9.187260 37 H 8.320009 9.150085 10.514265 11.136910 10.472955 38 H 10.033022 10.637649 12.021235 12.827329 12.339099 39 H 8.129652 8.196853 9.492704 10.610124 10.565921 40 H 5.882804 6.142723 7.491862 8.486143 8.306171 41 H 2.144379 1.081200 2.145028 3.400278 3.866460 42 H 3.901651 3.398306 2.140400 1.082983 2.165461 43 H 3.404186 3.867988 3.379518 2.166307 1.083304 44 H 2.716116 3.950523 4.873491 4.922908 3.996117 45 H 3.453903 4.477318 5.691415 6.104958 5.400444 46 H 3.319552 3.663759 4.763784 5.475633 5.252271 47 H 4.012875 4.735688 5.661597 5.993364 5.440155 48 H 2.672648 3.195697 3.950217 4.277150 3.896926 31 32 33 34 35 31 C 0.000000 32 H 6.483943 0.000000 33 H 3.058026 4.158280 0.000000 34 H 4.434147 4.814109 4.817056 0.000000 35 H 2.805568 7.113614 4.799771 3.531281 0.000000 36 H 7.828609 8.693456 8.580081 5.281671 5.211901 37 H 9.094933 8.248273 9.230069 5.663453 6.806616 38 H 10.988978 8.918094 10.804193 7.026529 8.930649 39 H 9.408769 7.054828 9.294765 4.979353 8.067574 40 H 7.100193 6.208532 7.413967 2.736084 5.613559 41 H 3.363486 5.185980 4.004664 3.177907 4.516097 42 H 3.384172 7.961071 4.658017 6.930644 6.036835 43 H 2.129967 8.021380 4.066518 6.552398 4.538955 44 H 2.769762 5.161920 2.731066 3.613377 2.597053 45 H 4.082221 4.579207 3.808983 2.518544 3.043958 46 H 4.256897 7.273133 6.134725 2.689262 3.057139 47 H 4.447997 8.510534 6.798311 3.945979 2.525976 48 H 3.098754 7.810732 5.669990 3.788970 2.475731 36 37 38 39 40 36 H 0.000000 37 H 2.316698 0.000000 38 H 4.714114 2.460132 0.000000 39 H 6.282424 4.948538 4.291516 0.000000 40 H 4.739767 4.288340 4.949276 2.474889 0.000000 41 H 8.239563 8.838565 10.122330 7.367884 5.472391 42 H 11.080165 12.219787 13.899458 11.591249 9.509652 43 H 9.681035 11.097939 13.068787 11.517216 9.215183 44 H 6.043315 7.053004 8.983023 8.205658 6.031953 45 H 4.831157 5.465731 7.258929 6.560882 4.499887 46 H 5.806010 6.889760 8.470746 6.395696 4.056876 47 H 5.370631 6.979100 8.883909 7.560705 5.167553 48 H 6.700211 8.116086 9.932200 8.098417 5.710675 41 42 43 44 45 41 H 0.000000 42 H 4.279978 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441468 5.919390 4.469402 0.000000 45 H 4.560389 7.160317 6.041328 1.774007 0.000000 46 H 3.499763 6.436986 6.087592 4.752848 4.375516 47 H 4.900836 6.914247 6.022169 4.939784 4.826468 48 H 3.547586 5.178785 4.598586 4.434792 4.737023 46 47 48 46 H 0.000000 47 H 1.776633 0.000000 48 H 1.771026 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338059 0.0735401 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1351828130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0940762389 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000176 -0.000014 0.000040 Rot= 1.000000 0.000001 -0.000002 0.000004 Ang= 0.00 deg. B after Tr= 0.000047 -0.000006 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827039 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000125 -0.000000859 -0.000000521 2 9 0.000000634 -0.000000211 -0.000000505 3 9 0.000000899 0.000000016 -0.000000228 4 8 0.000000691 0.000000091 -0.000001276 5 7 0.000000809 -0.000001056 0.000000562 6 7 -0.000001875 0.000000807 -0.000000625 7 7 0.000000754 0.000000694 0.000000600 8 7 0.000000386 -0.000001010 -0.000000563 9 7 -0.000001030 0.000000525 -0.000000498 10 6 0.000000149 0.000000043 -0.000000720 11 6 -0.000000727 0.000000161 0.000001184 12 6 0.000000395 -0.000000064 -0.000000260 13 6 -0.000001559 0.000000613 0.000000173 14 6 0.000001018 0.000000086 0.000000028 15 6 0.000000033 0.000000564 0.000000386 16 6 -0.000000764 0.000000865 -0.000000342 17 6 -0.000000432 -0.000000280 -0.000000142 18 6 0.000000055 0.000000196 0.000000108 19 6 0.000000895 -0.000000244 0.000000320 20 6 0.000000069 0.000000628 -0.000000081 21 6 -0.000000239 -0.000000120 0.000000499 22 6 0.000000230 0.000000248 -0.000000192 23 6 -0.000000143 -0.000000029 0.000000020 24 6 -0.000000100 -0.000000402 0.000000571 25 6 0.000000322 -0.000000448 0.000000153 26 6 -0.000000047 -0.000000311 -0.000000983 27 6 -0.000000470 0.000000309 0.000001310 28 6 0.000000430 0.000000885 0.000000454 29 6 -0.000000390 -0.000000120 -0.000000212 30 6 -0.000000183 -0.000000264 0.000001138 31 6 0.000000474 0.000000136 -0.000000092 32 1 -0.000000481 0.000000406 0.000000547 33 1 -0.000000367 -0.000000010 0.000000034 34 1 -0.000000049 -0.000000092 0.000000941 35 1 0.000000468 -0.000001041 -0.000000509 36 1 -0.000000236 -0.000000482 -0.000000066 37 1 -0.000000888 -0.000000452 -0.000000145 38 1 -0.000000530 -0.000000350 -0.000000159 39 1 -0.000000003 0.000000264 0.000000031 40 1 0.000000214 0.000000176 -0.000000464 41 1 0.000000294 0.000000019 0.000000081 42 1 0.000000374 0.000000291 -0.000000042 43 1 0.000000320 0.000000010 -0.000000009 44 1 -0.000000276 -0.000000180 -0.000000177 45 1 -0.000000289 0.000000125 0.000000323 46 1 0.000000487 0.000000039 -0.000000044 47 1 0.000000256 -0.000000246 -0.000000330 48 1 0.000000299 0.000000077 -0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001875 RMS 0.000000529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001680 RMS 0.000000304 Search for a local minimum. Step number 255 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 DE= 1.18D-11 DEPred=-6.85D-11 R=-1.73D-01 Trust test=-1.73D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 1 1 -1 1 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00213 0.00247 0.00305 0.00343 0.00438 Eigenvalues --- 0.00695 0.00744 0.01051 0.01144 0.01378 Eigenvalues --- 0.01414 0.01549 0.01629 0.01722 0.01869 Eigenvalues --- 0.01899 0.01932 0.02012 0.02038 0.02097 Eigenvalues --- 0.02147 0.02163 0.02209 0.02277 0.02327 Eigenvalues --- 0.02435 0.02510 0.02593 0.02620 0.02944 Eigenvalues --- 0.03189 0.03636 0.03815 0.04047 0.04155 Eigenvalues --- 0.04485 0.04613 0.04720 0.05109 0.05358 Eigenvalues --- 0.05411 0.05669 0.05746 0.06410 0.07148 Eigenvalues --- 0.07462 0.08015 0.08138 0.09024 0.11335 Eigenvalues --- 0.11635 0.12408 0.12996 0.13626 0.13745 Eigenvalues --- 0.14311 0.14591 0.14893 0.15054 0.15184 Eigenvalues --- 0.15254 0.15559 0.15748 0.15862 0.16491 Eigenvalues --- 0.16806 0.17536 0.18256 0.18928 0.19338 Eigenvalues --- 0.20099 0.20734 0.21022 0.21524 0.22043 Eigenvalues --- 0.22251 0.22478 0.22713 0.22947 0.23758 Eigenvalues --- 0.23783 0.24181 0.24675 0.24973 0.26150 Eigenvalues --- 0.27438 0.27860 0.28795 0.29251 0.29994 Eigenvalues --- 0.30207 0.30834 0.32331 0.33109 0.33660 Eigenvalues --- 0.33834 0.34339 0.34446 0.34570 0.34837 Eigenvalues --- 0.35044 0.35331 0.35436 0.35559 0.35613 Eigenvalues --- 0.35747 0.36018 0.36256 0.36516 0.36842 Eigenvalues --- 0.37332 0.37858 0.38362 0.38878 0.39659 Eigenvalues --- 0.40271 0.40460 0.40918 0.42752 0.42923 Eigenvalues --- 0.44540 0.45057 0.46133 0.46493 0.47143 Eigenvalues --- 0.47953 0.48929 0.48990 0.50211 0.50873 Eigenvalues --- 0.51476 0.52136 0.53551 0.54299 0.56525 Eigenvalues --- 0.61883 0.63582 1.25638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-8.88332002D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13154446D-03 Quartic linear search produced a step of -0.52936. Iteration 1 RMS(Cart)= 0.00003102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 -0.00000 0.00000 -0.00000 3.28311 R2 3.25236 0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 -0.00000 -0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 0.00000 0.00000 0.00000 2.53436 R5 2.65095 0.00000 0.00000 0.00000 0.00000 2.65095 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55415 -0.00000 -0.00000 -0.00000 -0.00001 2.55414 R8 2.54570 -0.00000 0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 -0.00000 0.00000 -0.00000 0.00000 2.72666 R10 2.48936 0.00000 0.00000 -0.00000 0.00000 2.48936 R11 2.56827 -0.00000 -0.00000 -0.00000 -0.00000 2.56826 R12 2.48546 0.00000 0.00000 0.00000 0.00000 2.48546 R13 2.45421 0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 0.00000 -0.00000 0.00000 0.00000 2.60921 R15 2.18567 -0.00000 -0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R17 2.04205 0.00000 -0.00000 0.00000 0.00000 2.04206 R18 2.93059 -0.00000 -0.00000 -0.00000 -0.00000 2.93058 R19 2.06057 0.00000 0.00000 -0.00000 -0.00000 2.06057 R20 2.05880 0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95058 -0.00000 -0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 -0.00000 0.00000 -0.00000 -0.00000 2.87829 R23 2.89798 -0.00000 -0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 -0.00000 0.00000 -0.00000 -0.00000 2.84359 R25 2.06386 -0.00000 -0.00000 -0.00000 -0.00000 2.06386 R26 2.06136 0.00000 0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 0.00000 0.00000 -0.00000 0.00000 2.57710 R30 2.03926 0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78286 -0.00000 0.00000 -0.00000 -0.00000 2.78286 R32 2.71120 -0.00000 -0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R35 2.61441 0.00000 -0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64086 0.00000 -0.00000 0.00000 0.00000 2.64086 R38 2.04821 -0.00000 -0.00000 0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 -0.00000 0.00000 -0.00000 2.63929 R40 2.61617 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 -0.00000 -0.00000 -0.00000 -0.00000 2.04824 R42 2.04644 0.00000 0.00000 0.00000 0.00000 2.04645 R43 2.62958 -0.00000 -0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 -0.00000 -0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R46 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R47 2.61484 0.00000 -0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 0.00000 -0.00000 0.00000 2.62515 R49 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 -0.00000 -0.00000 2.61110 R51 2.04715 -0.00000 -0.00000 0.00000 -0.00000 2.04715 A1 1.55983 0.00000 0.00000 0.00000 0.00000 1.55983 A2 1.87130 -0.00000 -0.00000 -0.00000 -0.00000 1.87129 A3 1.91139 -0.00000 0.00000 0.00000 0.00000 1.91139 A4 2.10248 0.00000 0.00000 0.00000 0.00000 2.10248 A5 2.26616 0.00000 -0.00000 -0.00000 -0.00000 2.26616 A6 1.78736 0.00000 -0.00000 0.00000 0.00000 1.78736 A7 1.78767 -0.00000 -0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 -0.00000 0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 0.00000 0.00000 0.00000 0.00000 2.00995 A10 2.12365 -0.00000 -0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 0.00000 0.00000 0.00000 0.00000 2.14956 A12 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A13 2.14303 -0.00000 -0.00000 -0.00000 -0.00000 2.14303 A14 2.21180 -0.00000 0.00000 0.00000 0.00000 2.21180 A15 1.95291 -0.00000 -0.00000 0.00000 -0.00000 1.95291 A16 1.91093 0.00000 -0.00000 -0.00000 -0.00000 1.91093 A17 1.85398 0.00000 0.00000 -0.00000 0.00000 1.85398 A18 1.92480 0.00000 -0.00000 -0.00000 -0.00000 1.92479 A19 1.91805 0.00000 0.00000 0.00000 0.00001 1.91806 A20 1.90135 -0.00000 -0.00000 0.00000 -0.00000 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D118 3.14123 -0.00000 -0.00000 -0.00000 -0.00001 3.14123 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00162 D121 3.13450 -0.00000 -0.00000 0.00000 0.00000 3.13450 D122 0.00166 -0.00000 -0.00000 0.00000 0.00000 0.00166 D123 -0.00727 -0.00000 0.00000 0.00000 0.00000 -0.00727 D124 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14011 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-9.792686D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003782 7.875830 6.630616 2 9 0 -2.037080 10.798574 2.859695 3 9 0 2.342608 9.517444 -0.057247 4 8 0 1.068590 8.394156 4.422535 5 7 0 1.132124 11.116283 5.112672 6 7 0 2.111200 10.810094 5.992706 7 7 0 2.805822 12.410447 4.557038 8 7 0 -0.505515 7.375325 6.474931 9 7 0 3.789778 4.383146 12.018223 10 6 0 3.087545 11.612197 5.620284 11 6 0 1.571221 12.065095 4.263142 12 6 0 -0.112799 10.386882 5.120416 13 6 0 -0.073834 9.166313 4.164557 14 6 0 -1.363122 8.304698 4.346906 15 6 0 -1.346702 7.084813 3.417734 16 6 0 -1.492453 7.846104 5.774238 17 6 0 -2.215783 7.205919 8.006253 18 6 0 -0.890227 7.012841 7.750482 19 6 0 3.003144 4.832228 11.299008 20 6 0 0.112349 6.461151 8.677359 21 6 0 -0.129538 6.399358 10.052946 22 6 0 0.812076 5.864746 10.914098 23 6 0 2.024159 5.386744 10.408792 24 6 0 2.280230 5.453800 9.037453 25 6 0 1.330416 5.987075 8.183009 26 6 0 0.038921 9.658078 2.727421 27 6 0 1.155308 9.346522 1.957408 28 6 0 1.257519 9.832328 0.665287 29 6 0 0.283510 10.631427 0.093084 30 6 0 -0.835474 10.950608 0.851895 31 6 0 -0.934491 10.461566 2.140395 32 1 0 4.036711 11.628247 6.136288 33 1 0 0.961922 12.462336 3.463972 34 1 0 0.964667 8.014308 5.313055 35 1 0 -2.224806 8.931005 4.106029 36 1 0 -2.763733 6.974725 8.906712 37 1 0 -1.055237 6.790142 10.460470 38 1 0 0.620023 5.822206 11.979966 39 1 0 3.222452 5.085990 8.647929 40 1 0 1.524349 6.036272 7.118720 41 1 0 1.942333 8.734945 2.376407 42 1 0 0.407616 10.991402 -0.920754 43 1 0 -1.632787 11.571876 0.462197 44 1 0 -0.928391 11.056381 4.845517 45 1 0 -0.261995 10.050223 6.145772 46 1 0 -0.449004 6.493714 3.603840 47 1 0 -2.225224 6.458700 3.588117 48 1 0 -1.343979 7.398747 2.372389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867935 0.000000 3 F 8.718159 5.415858 0.000000 4 O 4.661384 4.227160 4.790965 0.000000 5 N 5.469042 3.901371 5.545233 2.808967 0.000000 6 N 5.931263 5.198473 6.190834 3.064184 1.351592 7 N 7.655977 5.378923 5.465863 4.377974 2.187431 8 N 2.552661 5.209055 7.441091 2.779956 4.304925 9 N 9.347600 12.609070 13.201223 9.010413 10.004244 10 C 7.217027 5.877467 6.097317 3.983285 2.080210 11 C 6.639694 4.073521 5.074576 3.708616 1.347127 12 C 4.116293 2.997200 5.795959 2.419437 1.442886 13 C 4.041212 2.867277 4.877101 1.402823 2.481057 14 C 2.844473 2.980844 5.882155 2.434532 3.836360 15 C 3.700572 3.818383 5.621761 2.925345 5.026941 16 C 1.737350 4.184287 7.176858 2.947271 4.245014 17 C 1.721076 6.279026 9.546837 5.004203 5.905272 18 C 2.542827 6.290218 8.813903 4.101247 5.280736 19 C 8.193934 11.498832 12.302523 7.982212 9.014478 20 C 3.987574 7.568256 9.518840 4.770161 5.951234 21 C 4.706760 8.644922 10.865080 6.092311 6.946040 22 C 6.078936 9.865788 11.664268 6.971665 7.831834 23 C 6.763901 10.137575 11.256201 6.767046 7.853167 24 C 6.291255 9.239614 9.961458 5.604572 6.984681 25 C 4.976203 7.926426 9.021633 4.472556 5.981226 26 C 5.260169 2.372342 3.616784 2.351835 3.001812 27 C 6.426495 3.621315 2.344724 2.644120 3.617772 28 C 7.587603 4.074732 1.341128 4.027523 4.630712 29 C 7.819139 3.614860 2.345942 4.936180 5.113853 30 C 6.895610 2.344831 3.602874 4.786478 4.696073 31 C 5.579434 1.358923 4.057138 3.673511 3.678856 32 H 7.993344 6.950925 6.759093 4.712328 3.121942 33 H 6.840357 3.482422 4.793502 4.180945 2.135190 34 H 4.183746 4.773007 5.744413 0.973709 3.112947 35 H 2.844950 2.253088 6.207902 3.351841 4.130102 36 H 2.459720 7.191401 10.625097 6.067069 6.835564 37 H 4.432080 8.648892 11.384459 6.598497 7.217963 38 H 6.779741 10.723982 12.708918 7.995681 8.686152 39 H 7.114686 9.685038 9.807752 5.782477 7.296023 40 H 4.911842 7.314546 8.017643 3.610643 5.475817 41 H 6.580306 4.508643 2.587508 2.250822 3.716766 42 H 8.852549 4.506165 2.581161 5.977735 6.078054 43 H 7.320504 2.551362 4.504917 5.751488 5.429476 44 H 4.196396 2.288918 6.091375 3.354741 2.078625 45 H 3.532769 3.809102 6.748722 2.735426 2.036504 46 H 4.195058 4.648393 5.508139 2.566133 5.113187 47 H 3.445463 4.404601 6.596187 3.910429 5.940466 48 H 4.595112 3.503810 4.897237 3.318800 5.240259 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344810 6.324217 0.000000 9 N 8.968285 11.003409 7.624354 0.000000 10 C 1.317314 1.359067 5.620639 9.679149 0.000000 11 C 2.204087 1.315250 5.585587 11.138924 2.084752 12 C 2.426143 3.595909 3.325419 9.942570 3.463159 13 C 3.289152 4.355556 2.954965 9.974280 4.253917 14 C 4.588745 5.855034 2.475422 10.038927 5.689418 15 C 5.697831 6.848638 3.184093 10.375492 6.709022 16 C 4.671111 6.386703 1.298711 8.881520 5.931571 17 C 5.980571 8.012535 2.301881 7.754399 7.296123 18 C 5.149511 7.279630 1.380734 6.857941 6.443173 19 C 8.042840 10.145073 6.484578 1.156607 8.844377 20 C 5.487811 7.721785 2.463363 5.385440 6.688107 21 C 6.400081 8.657628 3.727742 4.825812 7.561203 22 C 7.096780 9.339884 4.870739 3.504417 8.138514 23 C 6.994434 9.175316 5.082221 2.591310 7.925709 24 C 6.163517 8.291279 4.244898 3.508565 7.089051 25 C 5.354303 7.522247 2.866254 4.830105 6.426279 26 C 4.035291 4.310311 4.421674 11.323111 4.634798 27 C 4.397658 4.343950 5.201151 11.523694 4.720538 28 C 5.483264 4.918299 6.549589 12.845041 5.573950 29 C 6.178828 5.427140 7.207824 13.912004 6.274907 30 C 5.927105 5.396133 6.671586 13.755413 6.210097 31 C 4.923211 4.860889 5.338268 12.523474 5.441540 32 H 2.097041 2.149640 6.231681 9.335397 1.080478 33 H 3.231910 2.144167 6.090725 12.101458 3.144947 34 H 3.097238 4.825707 1.979821 8.131782 4.188771 35 H 5.088366 6.133281 3.314784 10.929824 6.140263 36 H 6.853207 8.915530 3.342691 7.703655 8.157463 37 H 6.793177 9.019208 4.065606 5.629778 7.990135 38 H 7.934099 10.162800 5.829616 3.481337 8.947526 39 H 6.407063 8.399800 4.884744 3.489230 7.195569 40 H 4.939805 6.988168 2.515527 5.645364 5.981624 41 H 4.172814 4.360055 4.963711 10.738520 4.484732 42 H 7.122570 6.145835 8.282873 14.917279 7.095956 43 H 6.721925 6.096899 7.418541 14.650044 6.992068 44 H 3.258192 3.982595 4.047714 10.873863 4.127582 45 H 2.496575 4.184045 2.706053 9.111438 3.733004 46 H 5.558099 6.819839 3.003931 9.655238 6.540038 47 H 6.597064 7.853249 3.483001 10.561954 7.675529 48 H 6.056587 6.863722 4.187413 11.335406 6.923900 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334496 1.550798 0.000000 14 C 4.770531 2.548944 1.561375 0.000000 15 C 5.833712 3.914754 2.551583 1.533541 0.000000 16 C 5.428572 2.964199 2.519227 1.504763 2.480709 17 C 7.208597 4.782166 4.815570 3.914737 4.671667 18 C 6.614040 4.348078 4.261783 3.671084 4.357322 19 C 10.191574 8.873459 8.896768 8.913700 9.279535 20 C 7.281333 5.302254 5.264784 4.932393 5.493763 21 C 8.277378 6.342749 6.506325 6.140924 6.780662 22 C 9.124464 7.407554 7.565811 7.335726 7.895845 23 C 9.087053 7.585175 7.594550 7.532237 7.944875 24 C 8.185717 6.738328 6.562735 6.588085 6.884481 25 C 7.236413 5.551634 5.312949 5.228978 5.574929 26 C 3.240388 2.506113 1.523124 2.533790 3.003027 27 C 3.588875 3.563013 2.532740 3.624581 3.675314 28 C 4.245964 4.693983 3.802758 4.770297 4.680467 29 C 4.593798 5.048855 4.341790 5.120553 5.127315 30 C 4.320979 4.365813 3.838949 4.415241 4.667896 31 C 3.654580 3.092133 2.552575 3.115204 3.633727 32 H 3.127004 4.448755 5.181258 6.588328 7.550792 33 H 1.080610 2.864672 3.525249 4.844724 5.852319 34 H 4.228368 2.612881 1.929934 2.537000 3.130276 35 H 4.925142 2.758465 2.164595 1.092145 2.157137 36 H 8.140419 5.745110 5.875938 4.952006 5.670006 37 H 8.551625 6.506988 6.800578 6.305897 7.054921 38 H 9.971350 8.272044 8.529075 8.267965 8.875472 39 H 8.406000 7.187956 6.900375 7.063029 7.226853 40 H 6.671074 5.059770 4.591124 4.600673 4.799965 41 H 3.845437 3.805529 2.729191 3.872210 3.824271 42 H 5.420293 6.093605 5.424309 6.172693 6.096028 43 H 4.995609 5.041189 4.682364 5.083122 5.380593 44 H 2.757666 1.090408 2.183193 2.830082 4.241097 45 H 3.311296 1.089473 2.177594 2.737746 4.172820 46 H 5.962908 4.191634 2.756436 2.160422 1.090823 47 H 6.804434 4.716025 3.505984 2.174095 1.092176 48 H 5.817916 4.242218 2.819472 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432064 0.000000 18 C 2.227677 1.363743 0.000000 19 C 7.734140 6.611644 5.701355 0.000000 20 C 3.594662 2.534809 1.472624 4.228845 0.000000 21 C 4.717833 3.031816 2.501270 3.717830 1.398058 22 C 5.971164 4.407067 3.771528 2.452555 2.418330 23 C 6.316178 5.201797 4.266667 1.434707 2.794142 24 C 5.532163 4.934311 3.760147 2.454300 2.417464 25 C 4.150512 3.753977 2.484055 3.720368 1.397432 26 C 3.861535 6.242022 5.752541 10.273634 6.754813 27 C 4.881607 7.248100 6.571908 10.538445 7.387210 28 C 6.132602 8.535317 7.922266 11.879572 8.767528 29 C 6.571726 8.977684 8.550296 12.907356 9.545170 30 C 5.856537 8.192239 7.943520 12.700855 9.071465 31 C 4.511849 6.830025 6.585494 11.448782 7.735056 32 H 6.708751 7.883364 6.941348 8.596966 6.968253 33 H 5.715845 7.639374 7.176462 11.125328 7.994710 34 H 2.505677 4.245241 3.222517 7.079030 3.802274 35 H 2.120441 4.264710 4.329260 9.791342 5.697326 36 H 3.491109 1.079132 2.201896 6.600776 2.930564 37 H 4.823586 2.746437 2.724125 4.583343 2.156613 38 H 6.860742 5.074136 4.646182 2.668900 3.401940 39 H 6.173059 5.871988 4.629503 2.672210 3.400688 40 H 3.766194 4.018006 2.680109 4.594710 2.145605 41 H 4.912540 7.164008 6.314247 9.796393 6.944132 42 H 7.637152 10.045077 9.628275 13.928201 10.617633 43 H 6.489904 8.735803 8.628748 13.577598 9.831271 44 H 3.389184 5.145259 4.979005 9.790025 6.073079 45 H 2.551510 3.920299 3.492199 8.027730 4.408004 46 H 2.761951 4.796873 4.202239 8.596131 5.104584 47 H 2.690905 4.480888 4.406198 9.457224 5.600414 48 H 3.434349 5.704179 5.410980 10.255195 6.538549 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406330 1.397485 0.000000 24 C 2.780699 2.417882 1.396654 0.000000 25 C 2.407925 2.782532 2.407444 1.384415 0.000000 26 C 8.019411 9.055872 9.010490 7.906701 6.701318 27 C 8.710587 9.615761 9.373400 8.157559 7.076345 28 C 10.091449 10.999012 10.737171 9.503189 8.444373 29 C 10.829582 11.836172 11.702580 10.525989 9.386847 30 C 10.289390 11.394224 11.422275 10.340496 9.114437 31 C 8.930730 10.057789 10.142673 9.109422 7.852647 32 H 7.748491 8.151300 7.826942 7.044557 6.583003 33 H 9.020286 9.952639 9.971102 9.051033 8.020854 34 H 5.125614 6.001299 5.830365 4.707234 3.532717 35 H 6.794498 8.060670 8.386913 7.530288 6.158578 36 H 2.929827 4.248301 5.263254 5.269902 4.273318 37 H 1.084301 2.132838 3.384506 3.864729 3.394567 38 H 2.146708 1.083867 2.151700 3.398588 3.866358 39 H 3.864563 3.398808 2.151046 1.083879 2.146604 40 H 3.387751 3.865443 3.390615 2.142934 1.082932 41 H 8.287150 9.077868 8.702663 7.433008 6.453050 42 H 11.907875 12.903873 12.742999 11.547191 10.429447 43 H 10.999871 12.156929 12.270447 11.237329 9.979054 44 H 7.031596 8.173737 8.474218 7.697824 6.476027 45 H 5.349053 6.434966 6.719217 5.995985 4.816147 46 H 6.457704 7.444851 7.324568 6.168816 4.938807 47 H 6.796281 7.952860 8.107278 7.141723 5.829069 48 H 7.839937 8.942177 8.942946 7.832036 6.550459 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401612 1.384208 0.000000 29 C 2.819035 2.426256 1.383716 0.000000 30 C 2.439835 2.785402 2.380335 1.389171 0.000000 31 C 1.392021 2.375724 2.716025 2.388275 1.381737 32 H 5.611085 5.565230 6.393831 7.183347 7.219570 33 H 3.042746 3.466327 3.851877 3.895556 3.512677 34 H 3.200701 3.615453 4.999270 5.878892 5.635983 35 H 2.748391 4.026710 4.977718 5.028599 4.074117 36 H 7.296498 8.323288 9.605074 10.016845 9.187268 37 H 8.319993 9.150063 10.514245 11.136894 10.472941 38 H 10.033005 10.637622 12.021208 12.827307 12.339082 39 H 8.129655 8.196847 9.492695 10.610119 10.565920 40 H 5.882812 6.142726 7.491864 8.486146 8.306175 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398308 2.140401 1.082984 2.165461 43 H 3.404184 3.867988 3.379518 2.166306 1.083303 44 H 2.716114 3.950518 4.873483 4.922896 3.996103 45 H 3.453904 4.477312 5.691407 6.104949 5.400435 46 H 3.319545 3.663751 4.763786 5.475641 5.252282 47 H 4.012875 4.735686 5.661607 5.993383 5.440179 48 H 2.672646 3.195696 3.950229 4.277168 3.896947 31 32 33 34 35 31 C 0.000000 32 H 6.483915 0.000000 33 H 3.057993 4.158281 0.000000 34 H 4.434145 4.814117 4.817059 0.000000 35 H 2.805574 7.113625 4.799767 3.531285 0.000000 36 H 7.828616 8.693478 8.580081 5.281673 5.211912 37 H 9.094921 8.248257 9.230043 5.663434 6.806622 38 H 10.988965 8.918097 10.804183 7.026507 8.930653 39 H 9.408773 7.054962 9.294831 4.979361 8.067566 40 H 7.100200 6.208649 7.414027 2.736110 5.613550 41 H 3.363486 5.185973 4.004678 3.177900 4.516091 42 H 3.384171 7.961014 4.657975 6.930640 6.036840 43 H 2.129966 8.021327 4.066459 6.552394 4.538965 44 H 2.769753 5.161914 2.731054 3.613373 2.597067 45 H 4.082217 4.579205 3.808978 2.518544 3.043981 46 H 4.256902 7.273126 6.134714 2.689254 3.057132 47 H 4.448013 8.510536 6.798305 3.945976 2.525971 48 H 3.098768 7.810726 5.669980 3.788968 2.475719 36 37 38 39 40 36 H 0.000000 37 H 2.316721 0.000000 38 H 4.714127 2.460135 0.000000 39 H 6.282412 4.948542 4.291517 0.000000 40 H 4.739752 4.288342 4.949277 2.474889 0.000000 41 H 8.239557 8.838538 10.122297 7.367874 5.472392 42 H 11.080173 12.219771 13.899435 11.591243 9.509656 43 H 9.681047 11.097928 13.068775 11.517217 9.215189 44 H 6.043318 7.052984 8.983014 8.205694 6.031988 45 H 4.831166 5.465710 7.258919 6.560928 4.499939 46 H 5.806014 6.889759 8.470729 6.395633 4.056816 47 H 5.370636 6.979109 8.883901 7.560636 5.167485 48 H 6.700214 8.116085 9.932187 8.098367 5.710631 41 42 43 44 45 41 H 0.000000 42 H 4.279980 0.000000 43 H 4.949127 2.532340 0.000000 44 H 4.441466 5.919377 4.469385 0.000000 45 H 4.560386 7.160306 6.041318 1.774007 0.000000 46 H 3.499742 6.436998 6.087610 4.752842 4.375517 47 H 4.900822 6.914272 6.022203 4.939788 4.826479 48 H 3.547575 5.178808 4.598614 4.434791 4.737028 46 47 48 46 H 0.000000 47 H 1.776635 0.000000 48 H 1.771027 1.771518 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338055 0.0735401 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1358676439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0947610309 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000168 -0.000006 0.000027 Rot= 1.000000 0.000001 -0.000002 0.000004 Ang= 0.00 deg. B after Tr= 0.000008 0.000008 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827039 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000294 0.000000108 -0.000000259 2 9 -0.000000439 0.000000078 0.000000149 3 9 -0.000000073 0.000000565 0.000000505 4 8 -0.000000510 0.000000189 0.000000594 5 7 -0.000001204 0.000000498 -0.000000057 6 7 0.000000317 -0.000000671 0.000000483 7 7 -0.000001033 0.000000072 -0.000000060 8 7 -0.000000396 0.000000904 0.000000259 9 7 0.000000452 -0.000000347 0.000000691 10 6 0.000000239 0.000000795 0.000001238 11 6 0.000000072 0.000000199 -0.000000630 12 6 0.000000069 0.000000106 0.000000155 13 6 0.000001038 -0.000000624 -0.000000188 14 6 -0.000000637 -0.000000141 -0.000000217 15 6 0.000000152 -0.000000259 -0.000000300 16 6 0.000000389 -0.000000920 -0.000000255 17 6 -0.000000176 -0.000000502 -0.000000411 18 6 0.000000219 -0.000000618 -0.000000378 19 6 -0.000000746 0.000000637 -0.000000049 20 6 -0.000000202 -0.000000566 0.000000152 21 6 0.000000036 -0.000000483 -0.000000445 22 6 -0.000000465 -0.000000334 -0.000000165 23 6 -0.000000430 0.000000017 -0.000000054 24 6 0.000000005 0.000000247 -0.000000077 25 6 -0.000000117 0.000000451 -0.000000142 26 6 0.000000499 0.000000066 0.000000597 27 6 0.000000335 0.000000265 -0.000000619 28 6 0.000000283 -0.000000162 0.000000172 29 6 0.000000905 0.000000074 -0.000000019 30 6 0.000000043 0.000000247 -0.000000637 31 6 -0.000000200 -0.000000101 -0.000000012 32 1 -0.000000196 0.000000237 0.000000223 33 1 0.000000149 0.000000131 0.000000596 34 1 0.000000138 0.000000061 -0.000000307 35 1 0.000000112 0.000000128 -0.000000091 36 1 -0.000000197 -0.000000170 -0.000000281 37 1 0.000000085 -0.000000173 -0.000000089 38 1 -0.000000121 -0.000000057 -0.000000005 39 1 0.000000144 0.000000071 0.000000155 40 1 0.000000082 0.000000028 0.000000265 41 1 0.000000233 0.000000324 0.000000109 42 1 0.000000248 0.000000110 0.000000166 43 1 0.000000026 -0.000000066 -0.000000050 44 1 -0.000000513 0.000000086 -0.000000055 45 1 -0.000000222 -0.000000199 -0.000000152 46 1 0.000000339 -0.000000180 -0.000000140 47 1 0.000000620 0.000000040 -0.000000284 48 1 0.000000355 -0.000000162 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001238 RMS 0.000000388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001080 RMS 0.000000204 Search for a local minimum. Step number 256 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 DE= -1.27D-11 DEPred=-9.79D-11 R= 1.30D-01 Trust test= 1.30D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 1 1 -1 1 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00226 0.00288 0.00347 0.00401 0.00464 Eigenvalues --- 0.00700 0.00765 0.01158 0.01280 0.01430 Eigenvalues --- 0.01483 0.01589 0.01665 0.01710 0.01876 Eigenvalues --- 0.01917 0.01987 0.02016 0.02104 0.02112 Eigenvalues --- 0.02154 0.02165 0.02265 0.02277 0.02313 Eigenvalues --- 0.02412 0.02546 0.02622 0.02654 0.02958 Eigenvalues --- 0.03371 0.03799 0.03912 0.04072 0.04426 Eigenvalues --- 0.04526 0.04592 0.04845 0.05295 0.05324 Eigenvalues --- 0.05435 0.05679 0.05874 0.06347 0.07247 Eigenvalues --- 0.07592 0.08065 0.08105 0.09013 0.11266 Eigenvalues --- 0.11752 0.12438 0.13047 0.13615 0.13797 Eigenvalues --- 0.14371 0.14566 0.14978 0.15263 0.15270 Eigenvalues --- 0.15357 0.15715 0.15804 0.15905 0.16528 Eigenvalues --- 0.16886 0.17596 0.18498 0.19225 0.19328 Eigenvalues --- 0.20341 0.20851 0.21083 0.21516 0.22171 Eigenvalues --- 0.22265 0.22465 0.22871 0.22902 0.23718 Eigenvalues --- 0.23826 0.24096 0.24607 0.24978 0.26574 Eigenvalues --- 0.27501 0.28013 0.28771 0.29109 0.30012 Eigenvalues --- 0.30500 0.31356 0.32402 0.33084 0.33325 Eigenvalues --- 0.33853 0.34386 0.34516 0.34589 0.34884 Eigenvalues --- 0.35243 0.35313 0.35461 0.35583 0.35640 Eigenvalues --- 0.35797 0.36171 0.36433 0.36538 0.37135 Eigenvalues --- 0.37404 0.38038 0.38461 0.38760 0.40069 Eigenvalues --- 0.40332 0.40824 0.41425 0.43007 0.43195 Eigenvalues --- 0.44429 0.44918 0.46099 0.46492 0.46893 Eigenvalues --- 0.47935 0.48600 0.49093 0.50371 0.50892 Eigenvalues --- 0.51923 0.52240 0.53914 0.54713 0.56706 Eigenvalues --- 0.61760 0.63776 1.27180 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-4.45609025D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26030022D-03 Quartic linear search produced a step of -0.46073. Iteration 1 RMS(Cart)= 0.00004513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 -0.00000 0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 -0.00000 -0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R4 2.53436 -0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 -0.00000 -0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 -0.00000 -0.00000 0.00000 -0.00000 1.84004 R7 2.55414 0.00000 0.00000 0.00000 0.00000 2.55414 R8 2.54570 0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 0.00000 -0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 0.00000 -0.00000 0.00000 0.00000 2.48936 R11 2.56826 0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 -0.00000 -0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 -0.00000 -0.00000 -0.00000 -0.00000 2.45421 R14 2.60921 -0.00000 -0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 0.00000 0.00000 -0.00000 0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04205 R18 2.93058 0.00000 0.00000 0.00000 0.00000 2.93059 R19 2.06057 0.00000 0.00000 0.00000 0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 0.00000 -0.00000 2.05881 R21 2.95057 0.00000 0.00000 -0.00000 0.00000 2.95057 R22 2.87829 0.00000 0.00000 -0.00000 -0.00000 2.87829 R23 2.89797 0.00000 0.00000 -0.00000 0.00000 2.89797 R24 2.84359 -0.00000 0.00000 -0.00000 0.00000 2.84359 R25 2.06386 0.00000 0.00000 -0.00000 0.00000 2.06386 R26 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 0.00000 -0.00000 2.06258 R29 2.57710 0.00000 -0.00000 0.00000 0.00000 2.57710 R30 2.03926 -0.00000 -0.00000 0.00000 -0.00000 2.03926 R31 2.78286 0.00000 0.00000 -0.00000 0.00000 2.78286 R32 2.71120 0.00000 0.00000 0.00000 0.00000 2.71120 R33 2.64195 -0.00000 -0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 -0.00000 -0.00000 0.00000 -0.00000 2.64076 R35 2.61441 -0.00000 -0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 -0.00000 -0.00000 0.00000 -0.00000 2.04903 R37 2.64086 -0.00000 -0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63929 0.00000 0.00000 -0.00000 0.00000 2.63929 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61617 R41 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04645 -0.00000 -0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 0.00000 0.00000 -0.00000 0.00000 2.62958 R44 2.63054 0.00000 0.00000 0.00000 0.00000 2.63054 R45 2.61577 -0.00000 -0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 -0.00000 -0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 0.00000 -0.00000 0.00000 0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61110 0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04715 0.00000 0.00000 -0.00000 0.00000 2.04715 A1 1.55983 0.00000 -0.00000 0.00000 0.00000 1.55983 A2 1.87129 0.00000 0.00000 -0.00000 0.00000 1.87129 A3 1.91139 -0.00000 -0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 -0.00000 -0.00000 -0.00000 -0.00000 2.10248 A5 2.26616 0.00000 0.00000 0.00000 0.00000 2.26616 A6 1.78736 -0.00000 -0.00000 0.00000 0.00000 1.78736 A7 1.78766 0.00000 0.00000 0.00000 0.00000 1.78767 A8 1.96260 0.00000 0.00000 0.00000 0.00000 1.96260 A9 2.00995 -0.00000 -0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A11 2.14956 0.00000 -0.00000 0.00000 -0.00000 2.14956 A12 1.92835 -0.00000 -0.00000 0.00000 0.00000 1.92835 A13 2.14303 0.00000 0.00000 -0.00000 0.00000 2.14303 A14 2.21180 -0.00000 -0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 0.00000 0.00000 0.00000 0.00000 1.95291 A16 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A17 1.85398 0.00000 -0.00000 0.00000 0.00000 1.85398 A18 1.92479 0.00000 0.00000 -0.00000 0.00000 1.92479 A19 1.91806 -0.00000 -0.00000 -0.00000 -0.00000 1.91805 A20 1.90135 0.00000 0.00000 -0.00000 -0.00000 1.90135 A21 1.91807 -0.00000 0.00000 0.00000 0.00000 1.91807 A22 1.92542 0.00000 0.00000 -0.00000 -0.00000 1.92542 A23 1.86601 0.00000 0.00000 0.00000 0.00000 1.86601 A24 1.91941 -0.00000 -0.00000 0.00000 -0.00000 1.91940 A25 1.90637 0.00000 0.00000 -0.00000 -0.00000 1.90637 A26 1.92782 -0.00000 -0.00000 -0.00000 -0.00000 1.92782 A27 1.93838 0.00000 0.00000 0.00000 0.00000 1.93838 A28 1.92829 -0.00000 -0.00000 0.00000 0.00000 1.92829 A29 1.88523 -0.00000 -0.00000 0.00000 -0.00000 1.88523 A30 1.91051 -0.00000 -0.00000 -0.00000 -0.00000 1.91050 A31 1.90815 0.00000 0.00000 -0.00000 0.00000 1.90815 A32 1.89248 0.00000 -0.00000 0.00000 -0.00000 1.89248 A33 1.91398 0.00000 0.00000 0.00000 0.00000 1.91399 A34 1.93145 -0.00000 -0.00000 -0.00000 -0.00000 1.93145 A35 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A36 1.90150 -0.00000 -0.00000 -0.00000 -0.00000 1.90149 A37 1.89358 -0.00000 -0.00000 -0.00000 -0.00000 1.89358 A38 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A39 1.98376 -0.00000 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0.00000 3.07335 D10 -0.01111 -0.00000 -0.00000 -0.00000 -0.00001 -0.01112 D11 3.13154 0.00000 0.00000 0.00000 0.00000 3.13155 D12 -3.06601 -0.00000 0.00000 -0.00000 0.00000 -3.06601 D13 0.07665 0.00000 0.00001 0.00000 0.00001 0.07666 D14 -1.59052 0.00000 0.00000 0.00002 0.00002 -1.59050 D15 2.55320 0.00000 0.00000 0.00002 0.00002 2.55321 D16 0.50265 -0.00000 -0.00000 0.00002 0.00002 0.50266 D17 1.45624 0.00000 -0.00001 0.00002 0.00001 1.45625 D18 -0.68322 -0.00000 -0.00001 0.00002 0.00001 -0.68322 D19 -2.73377 -0.00000 -0.00001 0.00002 0.00001 -2.73377 D20 -0.00429 -0.00000 -0.00000 -0.00000 -0.00001 -0.00429 D21 3.13073 0.00000 0.00000 0.00000 0.00000 3.13073 D22 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D23 -3.13699 -0.00000 -0.00001 -0.00000 -0.00001 -3.13699 D24 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D25 -3.13490 -0.00000 -0.00000 -0.00000 -0.00001 -3.13491 D26 -0.00637 0.00000 0.00001 0.00000 0.00001 -0.00636 D27 -3.13030 0.00000 0.00000 0.00001 0.00001 -3.13030 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0.00000 -0.00000 0.00000 3.14123 D119 -3.14016 0.00000 -0.00000 0.00000 -0.00000 -3.14016 D120 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D121 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D122 0.00166 -0.00000 -0.00000 -0.00000 -0.00000 0.00165 D123 -0.00727 -0.00000 -0.00000 -0.00000 -0.00000 -0.00727 D124 -3.14011 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-6.736523D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003789 7.875815 6.630604 2 9 0 -2.037073 10.798597 2.859713 3 9 0 2.342582 9.517435 -0.057267 4 8 0 1.068584 8.394137 4.422521 5 7 0 1.132149 11.116259 5.112679 6 7 0 2.111231 10.810039 5.992699 7 7 0 2.805858 12.410413 4.557056 8 7 0 -0.505519 7.375330 6.474929 9 7 0 3.789793 4.383227 12.018252 10 6 0 3.087581 11.612140 5.620287 11 6 0 1.571252 12.065080 4.263162 12 6 0 -0.112782 10.386871 5.120421 13 6 0 -0.073831 9.166307 4.164552 14 6 0 -1.363128 8.304706 4.346903 15 6 0 -1.346730 7.084826 3.417724 16 6 0 -1.492456 7.846103 5.774233 17 6 0 -2.215793 7.205892 8.006237 18 6 0 -0.890234 7.012827 7.750473 19 6 0 3.003155 4.832290 11.299029 20 6 0 0.112342 6.461145 8.677355 21 6 0 -0.129573 6.399297 10.052933 22 6 0 0.812045 5.864706 10.914093 23 6 0 2.024164 5.386780 10.408802 24 6 0 2.280266 5.453890 9.037471 25 6 0 1.330445 5.987145 8.183021 26 6 0 0.038919 9.658080 2.727419 27 6 0 1.155297 9.346518 1.957396 28 6 0 1.257500 9.832323 0.665275 29 6 0 0.283492 10.631428 0.093080 30 6 0 -0.835484 10.950617 0.851900 31 6 0 -0.934493 10.461576 2.140402 32 1 0 4.036754 11.628168 6.136279 33 1 0 0.961952 12.462347 3.464008 34 1 0 0.964663 8.014289 5.313041 35 1 0 -2.224805 8.931027 4.106038 36 1 0 -2.763748 6.974696 8.906692 37 1 0 -1.055298 6.790028 10.460451 38 1 0 0.619971 5.822128 11.979955 39 1 0 3.222515 5.086138 8.647959 40 1 0 1.524403 6.036384 7.118738 41 1 0 1.942321 8.734935 2.376387 42 1 0 0.407591 10.991401 -0.920760 43 1 0 -1.632797 11.571888 0.462208 44 1 0 -0.928369 11.056380 4.845528 45 1 0 -0.261979 10.050204 6.145773 46 1 0 -0.449039 6.493712 3.603820 47 1 0 -2.225258 6.458724 3.588109 48 1 0 -1.344009 7.398764 2.372380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867937 0.000000 3 F 8.718154 5.415858 0.000000 4 O 4.661385 4.227163 4.790968 0.000000 5 N 5.469054 3.901376 5.545244 2.808969 0.000000 6 N 5.931275 5.198477 6.190835 3.064172 1.351595 7 N 7.655989 5.378932 5.465888 4.377978 2.187431 8 N 2.552660 5.209050 7.441094 2.779955 4.304908 9 N 9.347603 12.609052 13.201238 9.010411 10.004186 10 C 7.217039 5.877474 6.097330 3.983282 2.080212 11 C 6.639708 4.073532 5.074599 3.708624 1.347127 12 C 4.116306 2.997201 5.795962 2.419437 1.442886 13 C 4.041216 2.867280 4.877099 1.402821 2.481058 14 C 2.844469 2.980843 5.882152 2.434531 3.836359 15 C 3.700555 3.818382 5.621758 2.925347 5.026944 16 C 1.737349 4.184287 7.176855 2.947269 4.245012 17 C 1.721075 6.279027 9.546838 5.004206 5.905283 18 C 2.542827 6.290217 8.813907 4.101250 5.280733 19 C 8.193937 11.498816 12.302536 7.982210 9.014425 20 C 3.987575 7.568251 9.518849 4.770163 5.951218 21 C 4.706757 8.644930 10.865104 6.092332 6.946062 22 C 6.078933 9.865789 11.664292 6.971681 7.831837 23 C 6.763903 10.137562 11.256211 6.767044 7.853123 24 C 6.291260 9.239588 9.961452 5.604550 6.984596 25 C 4.976209 7.926402 9.021624 4.472531 5.981148 26 C 5.260170 2.372345 3.616783 2.351836 3.001817 27 C 6.426495 3.621317 2.344723 2.644124 3.617780 28 C 7.587599 4.074734 1.341127 4.027526 4.630725 29 C 7.819133 3.614862 2.345940 4.936183 5.113869 30 C 6.895605 2.344832 3.602873 4.786481 4.696090 31 C 5.579432 1.358924 4.057138 3.673512 3.678865 32 H 7.993357 6.950931 6.759099 4.712320 3.121945 33 H 6.840373 3.482440 4.793540 4.180963 2.135190 34 H 4.183749 4.773008 5.744416 0.973709 3.112943 35 H 2.844946 2.253084 6.207899 3.351839 4.130097 36 H 2.459718 7.191400 10.625097 6.067073 6.835575 37 H 4.432074 8.648915 11.384495 6.598533 7.218023 38 H 6.779736 10.723989 12.708949 7.995705 8.686175 39 H 7.114695 9.685001 9.807733 5.782439 7.295903 40 H 4.911853 7.314511 8.017617 3.610589 5.475698 41 H 6.580308 4.508645 2.587506 2.250827 3.716770 42 H 8.852541 4.506166 2.581160 5.977738 6.078072 43 H 7.320497 2.551362 4.504916 5.751491 5.429494 44 H 4.196410 2.288917 6.091377 3.354742 2.078626 45 H 3.532782 3.809099 6.748724 2.735425 2.036504 46 H 4.195042 4.648395 5.508139 2.566138 5.113194 47 H 3.445437 4.404596 6.596183 3.910430 5.940465 48 H 4.595098 3.503811 4.897234 3.318803 5.240264 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344785 6.324201 0.000000 9 N 8.968209 11.003331 7.624357 0.000000 10 C 1.317315 1.359068 5.620618 9.679063 0.000000 11 C 2.204088 1.315249 5.585575 11.138860 2.084753 12 C 2.426144 3.595909 3.325405 9.942531 3.463160 13 C 3.289145 4.355559 2.954961 9.974270 4.253915 14 C 4.588737 5.855036 2.475425 10.038934 5.689415 15 C 5.697824 6.848645 3.184106 10.375528 6.709022 16 C 4.671103 6.386701 1.298710 8.881523 5.931566 17 C 5.980581 8.012545 2.301880 7.754403 7.296134 18 C 5.149503 7.279625 1.380734 6.857944 6.443166 19 C 8.042770 10.145002 6.484580 1.156607 8.844298 20 C 5.487787 7.721766 2.463364 5.385442 6.688083 21 C 6.400105 8.657652 3.727746 4.825811 7.561228 22 C 7.096782 9.339887 4.870742 3.504416 8.138517 23 C 6.994375 9.175260 5.082222 2.591311 7.925645 24 C 6.163403 8.291174 4.244896 3.508569 7.088931 25 C 5.354198 7.522156 2.866251 4.830109 6.426174 26 C 4.035287 4.310320 4.421673 11.323105 4.634801 27 C 4.397655 4.343966 5.201154 11.523700 4.720544 28 C 5.483268 4.918325 6.549591 12.845048 5.573965 29 C 6.178838 5.427173 7.207823 13.912006 6.274929 30 C 5.927116 5.396162 6.671583 13.755407 6.210118 31 C 4.923216 4.860906 5.338264 12.523464 5.441551 32 H 2.097043 2.149641 6.231658 9.335297 1.080478 33 H 3.231910 2.144164 6.090720 12.101403 3.144946 34 H 3.097220 4.825704 1.979820 8.131779 4.188761 35 H 5.088358 6.133279 3.314783 10.929822 6.140258 36 H 6.853221 8.915541 3.342690 7.703663 8.157476 37 H 6.793247 9.019275 4.065614 5.629773 7.990207 38 H 7.934125 10.162826 5.829620 3.481333 8.947554 39 H 6.406902 8.399648 4.884741 3.489235 7.195395 40 H 4.939647 6.988032 2.515521 5.645366 5.981467 41 H 4.172804 4.360063 4.963718 10.738532 4.484731 42 H 7.122584 6.145873 8.282872 14.917282 7.095982 43 H 6.721941 6.096931 7.418536 14.650034 6.992093 44 H 3.258198 3.982596 4.047701 10.873821 4.127587 45 H 2.496579 4.184045 2.706032 9.111394 3.733006 46 H 5.558093 6.819850 3.003949 9.655284 6.540040 47 H 6.597055 7.853253 3.483016 10.562001 7.675527 48 H 6.056582 6.863733 4.187425 11.335442 6.923903 11 12 13 14 15 11 C 0.000000 12 C 2.527301 0.000000 13 C 3.334503 1.550799 0.000000 14 C 4.770536 2.548942 1.561376 0.000000 15 C 5.833722 3.914754 2.551584 1.533541 0.000000 16 C 5.428574 2.964199 2.519227 1.504763 2.480708 17 C 7.208608 4.782177 4.815576 3.914736 4.671657 18 C 6.614039 4.348078 4.261786 3.671086 4.357326 19 C 10.191517 8.873423 8.896758 8.913706 9.279568 20 C 7.281318 5.302243 5.264783 4.932397 5.493777 21 C 8.277400 6.342768 6.506342 6.140930 6.780665 22 C 9.124468 7.407558 7.565821 7.335732 7.895856 23 C 9.087008 7.585145 7.594542 7.532242 7.944901 24 C 8.185631 6.738268 6.562708 6.588087 6.884519 25 C 7.236337 5.551577 5.312923 5.228979 5.574964 26 C 3.240401 2.506113 1.523123 2.533789 3.003028 27 C 3.588893 3.563016 2.532740 3.624580 3.675316 28 C 4.245991 4.693987 3.802757 4.770293 4.680462 29 C 4.593830 5.048861 4.341791 5.120547 5.127306 30 C 4.321009 4.365819 3.838951 4.415235 4.667886 31 C 3.654599 3.092136 2.552576 3.115199 3.633722 32 H 3.127004 4.448756 5.181253 6.588323 7.550788 33 H 1.080609 2.864674 3.525265 4.844738 5.852341 34 H 4.228369 2.612878 1.929933 2.537001 3.130281 35 H 4.925142 2.758459 2.164594 1.092145 2.157140 36 H 8.140430 5.745121 5.875943 4.952004 5.669995 37 H 8.551686 6.507038 6.800612 6.305908 7.054916 38 H 9.971373 8.272063 8.529093 8.267972 8.875479 39 H 8.405875 7.187872 6.900334 7.063030 7.226902 40 H 6.670958 5.059682 4.591077 4.600673 4.800014 41 H 3.845449 3.805530 2.729191 3.872212 3.824277 42 H 5.420327 6.093612 5.424310 6.172686 6.096016 43 H 4.995640 5.041196 4.682366 5.083115 5.380580 44 H 2.757667 1.090408 2.183195 2.830080 4.241096 45 H 3.311296 1.089473 2.177592 2.737741 4.172817 46 H 5.962923 4.191638 2.756440 2.160424 1.090824 47 H 6.804441 4.716023 3.505984 2.174094 1.092175 48 H 5.817930 4.242220 2.819475 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611648 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228846 0.000000 21 C 4.717836 3.031810 2.501269 3.717829 1.398058 22 C 5.971166 4.407064 3.771528 2.452554 2.418330 23 C 6.316179 5.201800 4.266668 1.434707 2.794143 24 C 5.532163 4.934318 3.760148 2.454303 2.417465 25 C 4.150512 3.753985 2.484056 3.720370 1.397432 26 C 3.861534 6.242025 5.752544 10.273628 6.754814 27 C 4.881607 7.248104 6.571914 10.538450 7.387217 28 C 6.132600 8.535317 7.922269 11.879577 8.767533 29 C 6.571722 8.977682 8.550297 12.907357 9.545173 30 C 5.856533 8.192238 7.943519 12.700849 9.071465 31 C 4.511846 6.830025 6.585494 11.448772 7.735054 32 H 6.708745 7.883376 6.941340 8.596876 6.968228 33 H 5.715853 7.639387 7.176465 11.125279 7.994701 34 H 2.505677 4.245246 3.222521 7.079027 3.802277 35 H 2.120441 4.264707 4.329258 9.791339 5.697325 36 H 3.491108 1.079132 2.201898 6.600784 2.930568 37 H 4.823592 2.746426 2.724126 4.583338 2.156613 38 H 6.860744 5.074130 4.646181 2.668896 3.401941 39 H 6.173060 5.871998 4.629505 2.672214 3.400689 40 H 3.766194 4.018018 2.680112 4.594712 2.145605 41 H 4.912542 7.164014 6.314255 9.796404 6.944143 42 H 7.637147 10.045074 9.628275 13.928203 10.617636 43 H 6.489898 8.735799 8.628745 13.577589 9.831268 44 H 3.389184 5.145270 4.979004 9.789987 6.073068 45 H 2.551505 3.920310 3.492195 8.027688 4.407989 46 H 2.761951 4.796863 4.202245 8.596174 5.104602 47 H 2.690903 4.480872 4.406200 9.457266 5.600429 48 H 3.434349 5.704170 5.410984 10.255227 6.538562 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417882 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019427 9.055884 9.010485 7.906680 6.701298 27 C 8.710610 9.615781 9.373405 8.157546 7.076331 28 C 10.091470 10.999031 10.737176 9.503177 8.444360 29 C 10.829600 11.836187 11.702581 10.525974 9.386832 30 C 10.289404 11.394234 11.422270 10.340477 9.114419 31 C 8.930743 10.057796 10.142665 9.109399 7.852625 32 H 7.748519 8.151304 7.826870 7.044421 6.582887 33 H 9.020307 9.952643 9.971064 9.050961 8.020792 34 H 5.125635 6.001315 5.830363 4.707210 3.532689 35 H 6.794499 8.060669 8.386910 7.530283 6.158574 36 H 2.929817 4.248298 5.263261 5.269917 4.273333 37 H 1.084300 2.132834 3.384503 3.864728 3.394566 38 H 2.146708 1.083868 2.151699 3.398587 3.866357 39 H 3.864562 3.398808 2.151046 1.083880 2.146605 40 H 3.387749 3.865442 3.390615 2.142933 1.082932 41 H 8.287177 9.077893 8.702673 7.433000 6.453040 42 H 11.907893 12.903888 12.743001 11.547177 10.429432 43 H 10.999881 12.156935 12.270438 11.237308 9.979033 44 H 7.031612 8.173738 8.474186 7.697766 6.475974 45 H 5.349071 6.434967 6.719181 5.995917 4.816082 46 H 6.457711 7.444868 7.324603 6.168864 4.938851 47 H 6.796277 7.952868 8.107312 7.141777 5.829119 48 H 7.839942 8.942190 8.942972 7.832071 6.550490 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439837 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611083 5.565230 6.393840 7.183364 7.219587 33 H 3.042773 3.466361 3.851920 3.895604 3.512722 34 H 3.200701 3.615457 4.999273 5.878895 5.635985 35 H 2.748389 4.026709 4.977714 5.028593 4.074110 36 H 7.296500 8.323291 9.605073 10.016842 9.187264 37 H 8.320025 9.150099 10.514279 11.136925 10.472968 38 H 10.033024 10.637650 12.021235 12.827330 12.339099 39 H 8.129621 8.196820 9.492671 10.610092 10.565889 40 H 5.882774 6.142693 7.491834 8.486116 8.306143 41 H 2.144379 1.081201 2.145028 3.400278 3.866460 42 H 3.901651 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716114 3.950519 4.873485 4.922901 3.996108 45 H 3.453902 4.477314 5.691410 6.104953 5.400439 46 H 3.319549 3.663756 4.763784 5.475636 5.252276 47 H 4.012875 4.735687 5.661601 5.993372 5.440166 48 H 2.672649 3.195698 3.950223 4.277158 3.896937 31 32 33 34 35 31 C 0.000000 32 H 6.483924 0.000000 33 H 3.058026 4.158280 0.000000 34 H 4.434145 4.814103 4.817069 0.000000 35 H 2.805568 7.113619 4.799776 3.531284 0.000000 36 H 7.828614 8.693493 8.580091 5.281679 5.211907 37 H 9.094948 8.248337 9.230098 5.663469 6.806628 38 H 10.988979 8.918131 10.804204 7.026530 8.930654 39 H 9.408738 7.054763 9.294727 4.979322 8.067560 40 H 7.100164 6.208477 7.413933 2.736048 5.613544 41 H 3.363486 5.185965 4.004703 3.177905 4.516092 42 H 3.384171 7.961036 4.658025 6.930642 6.036833 43 H 2.129966 8.021350 4.066503 6.552395 4.538956 44 H 2.769754 5.161920 2.731054 3.613371 2.597060 45 H 4.082217 4.579211 3.808977 2.518539 3.043971 46 H 4.256901 7.273123 6.134741 2.689264 3.057135 47 H 4.448006 8.510530 6.798324 3.945981 2.525972 48 H 3.098764 7.810724 5.670008 3.788974 2.475723 36 37 38 39 40 36 H 0.000000 37 H 2.316694 0.000000 38 H 4.714118 2.460132 0.000000 39 H 6.282432 4.948540 4.291517 0.000000 40 H 4.739773 4.288342 4.949276 2.474888 0.000000 41 H 8.239564 8.838578 10.122330 7.367851 5.472360 42 H 11.080168 12.219801 13.899458 11.591217 9.509626 43 H 9.681040 11.097953 13.068787 11.517184 9.215157 44 H 6.043328 7.053030 8.983028 8.205614 6.031910 45 H 4.831177 5.465762 7.258936 6.560837 4.499842 46 H 5.806004 6.889756 8.470741 6.395695 4.056879 47 H 5.370618 6.979087 8.883900 7.560709 5.167560 48 H 6.700204 8.116083 9.932195 8.098412 5.710673 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441467 5.919383 4.469392 0.000000 45 H 4.560388 7.160311 6.041322 1.774007 0.000000 46 H 3.499753 6.436990 6.087601 4.752845 4.375517 47 H 4.900828 6.914257 6.022185 4.939784 4.826472 48 H 3.547581 5.178794 4.598600 4.434792 4.737026 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338055 0.0735404 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1361458838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0950392885 Hartrees. 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-44707.chk" B after Tr= -0.000006 -0.000016 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. SCF Done: E(RCAM-B3LYP) = -1794.79827039 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000390 -0.000000532 -0.000000225 2 9 0.000000191 -0.000000307 -0.000000297 3 9 0.000000533 0.000000206 0.000000076 4 8 0.000000480 -0.000000066 -0.000000111 5 7 0.000000567 -0.000000320 0.000000385 6 7 -0.000000351 0.000000705 0.000000252 7 7 0.000000281 0.000000125 0.000000557 8 7 0.000000315 -0.000000473 -0.000000342 9 7 -0.000000306 0.000000207 0.000000019 10 6 -0.000000701 -0.000000009 -0.000000098 11 6 -0.000000617 0.000000275 0.000000393 12 6 -0.000000478 -0.000000078 -0.000000111 13 6 -0.000000298 0.000000403 0.000000174 14 6 0.000000181 -0.000000190 -0.000000137 15 6 0.000000469 -0.000000123 -0.000000289 16 6 0.000000112 0.000000059 -0.000000069 17 6 0.000000024 -0.000000087 -0.000000100 18 6 -0.000000367 -0.000000001 -0.000000086 19 6 -0.000000262 0.000000041 -0.000000066 20 6 0.000000162 -0.000000078 -0.000000347 21 6 -0.000000212 -0.000000092 0.000000124 22 6 0.000000042 -0.000000096 0.000000099 23 6 0.000000117 -0.000000090 0.000000154 24 6 -0.000000086 -0.000000035 0.000000212 25 6 -0.000000014 -0.000000062 0.000000115 26 6 -0.000000071 0.000000221 -0.000000285 27 6 0.000000072 0.000000014 0.000000523 28 6 0.000000236 0.000000514 -0.000000197 29 6 -0.000000169 0.000000218 0.000000262 30 6 0.000000321 -0.000000180 0.000000235 31 6 0.000000210 0.000000071 -0.000000229 32 1 -0.000000393 0.000000297 0.000000436 33 1 -0.000000415 0.000000163 -0.000000135 34 1 0.000000019 0.000000101 0.000000088 35 1 -0.000000014 -0.000000172 -0.000000271 36 1 -0.000000120 -0.000000440 -0.000000336 37 1 -0.000000356 -0.000000259 -0.000000164 38 1 -0.000000331 -0.000000190 -0.000000129 39 1 -0.000000039 0.000000217 0.000000151 40 1 0.000000060 0.000000043 -0.000000000 41 1 0.000000303 0.000000182 0.000000191 42 1 0.000000332 0.000000196 0.000000035 43 1 0.000000180 -0.000000029 -0.000000080 44 1 0.000000114 -0.000000190 -0.000000018 45 1 -0.000000141 -0.000000028 0.000000090 46 1 0.000000266 0.000000106 -0.000000055 47 1 0.000000203 -0.000000246 -0.000000270 48 1 0.000000337 0.000000008 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000705 RMS 0.000000260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000426 RMS 0.000000119 Search for a local minimum. Step number 257 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 DE= -9.69D-11 DEPred=-6.74D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 1 1 -1 1 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00000 0.00177 0.00233 0.00379 0.00584 Eigenvalues --- 0.00608 0.00722 0.00990 0.01178 0.01340 Eigenvalues --- 0.01444 0.01535 0.01645 0.01661 0.01872 Eigenvalues --- 0.01923 0.01990 0.02021 0.02049 0.02126 Eigenvalues --- 0.02145 0.02177 0.02233 0.02294 0.02338 Eigenvalues --- 0.02434 0.02533 0.02553 0.02734 0.02783 Eigenvalues --- 0.03386 0.03544 0.03836 0.04249 0.04417 Eigenvalues --- 0.04548 0.04764 0.04915 0.05264 0.05407 Eigenvalues --- 0.05451 0.05643 0.05983 0.06254 0.07195 Eigenvalues --- 0.07611 0.07905 0.08173 0.08759 0.10913 Eigenvalues --- 0.11588 0.12351 0.12726 0.13463 0.13832 Eigenvalues --- 0.14390 0.14476 0.14933 0.15032 0.15275 Eigenvalues --- 0.15410 0.15641 0.15774 0.15837 0.16052 Eigenvalues --- 0.16810 0.17129 0.18224 0.19039 0.19342 Eigenvalues --- 0.19519 0.20823 0.20893 0.21088 0.22214 Eigenvalues --- 0.22245 0.22351 0.22823 0.22948 0.23654 Eigenvalues --- 0.23811 0.24111 0.24906 0.24958 0.26501 Eigenvalues --- 0.27668 0.28120 0.28580 0.29397 0.29662 Eigenvalues --- 0.30523 0.31082 0.31976 0.32511 0.33625 Eigenvalues --- 0.33742 0.34125 0.34249 0.34594 0.35073 Eigenvalues --- 0.35270 0.35402 0.35447 0.35554 0.35707 Eigenvalues --- 0.35769 0.35985 0.36284 0.36497 0.36905 Eigenvalues --- 0.37334 0.38272 0.38749 0.39184 0.39926 Eigenvalues --- 0.40387 0.41475 0.42117 0.42239 0.43381 Eigenvalues --- 0.44133 0.45269 0.45660 0.46313 0.46405 Eigenvalues --- 0.47676 0.48550 0.48976 0.49920 0.50765 Eigenvalues --- 0.51582 0.52827 0.53812 0.54844 0.56996 Eigenvalues --- 0.61863 0.64671 1.24844 Eigenvalue 1 is 3.69D-06 Eigenvector: D67 D63 D68 D65 D34 1 0.27375 0.22905 0.22455 0.22150 -0.20880 D33 D35 D17 D19 D64 1 -0.19969 -0.19430 -0.18652 -0.18309 0.17986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.67759574D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.14859. Iteration 1 RMS(Cart)= 0.00039335 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 -0.00002 -0.00002 3.28309 R2 3.25236 0.00000 0.00000 -0.00003 -0.00003 3.25234 R3 2.56799 -0.00000 -0.00000 0.00000 0.00000 2.56800 R4 2.53436 0.00000 0.00000 -0.00001 -0.00001 2.53435 R5 2.65095 0.00000 0.00000 0.00002 0.00002 2.65097 R6 1.84004 0.00000 0.00000 -0.00002 -0.00002 1.84002 R7 2.55414 -0.00000 -0.00000 -0.00004 -0.00004 2.55410 R8 2.54570 0.00000 -0.00000 0.00001 0.00001 2.54571 R9 2.72666 0.00000 0.00000 0.00006 0.00006 2.72671 R10 2.48936 -0.00000 -0.00000 0.00000 0.00000 2.48937 R11 2.56827 -0.00000 -0.00000 -0.00000 -0.00000 2.56826 R12 2.48546 0.00000 0.00000 0.00002 0.00002 2.48548 R13 2.45421 0.00000 0.00000 0.00002 0.00002 2.45423 R14 2.60921 0.00000 0.00000 0.00002 0.00002 2.60923 R15 2.18567 -0.00000 -0.00000 0.00003 0.00003 2.18570 R16 2.04181 -0.00000 -0.00000 0.00001 0.00001 2.04181 R17 2.04205 0.00000 0.00000 0.00001 0.00001 2.04207 R18 2.93059 -0.00000 -0.00000 0.00001 0.00001 2.93060 R19 2.06057 -0.00000 -0.00000 -0.00004 -0.00004 2.06053 R20 2.05881 0.00000 0.00000 -0.00002 -0.00002 2.05879 R21 2.95057 0.00000 -0.00000 0.00003 0.00003 2.95061 R22 2.87829 0.00000 0.00000 0.00003 0.00003 2.87832 R23 2.89797 -0.00000 -0.00000 0.00006 0.00006 2.89803 R24 2.84359 0.00000 -0.00000 0.00003 0.00003 2.84362 R25 2.06386 0.00000 -0.00000 0.00001 0.00001 2.06386 R26 2.06136 -0.00000 -0.00000 -0.00001 -0.00001 2.06135 R27 2.06391 0.00000 0.00000 0.00001 0.00001 2.06392 R28 2.06258 -0.00000 0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 -0.00000 -0.00000 -0.00004 -0.00004 2.57706 R30 2.03926 -0.00000 0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 0.00000 -0.00000 -0.00002 -0.00002 2.78283 R32 2.71120 -0.00000 -0.00000 -0.00003 -0.00003 2.71117 R33 2.64195 0.00000 0.00000 0.00001 0.00001 2.64196 R34 2.64076 -0.00000 0.00000 -0.00003 -0.00003 2.64074 R35 2.61441 0.00000 0.00000 -0.00000 -0.00000 2.61440 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64086 -0.00000 0.00000 -0.00001 -0.00001 2.64085 R38 2.04821 -0.00000 -0.00000 -0.00001 -0.00001 2.04820 R39 2.63929 -0.00000 -0.00000 -0.00002 -0.00002 2.63927 R40 2.61617 -0.00000 -0.00000 -0.00002 -0.00002 2.61615 R41 2.04824 -0.00000 -0.00000 -0.00001 -0.00001 2.04823 R42 2.04644 0.00000 0.00000 -0.00003 -0.00003 2.04642 R43 2.62958 -0.00000 -0.00000 -0.00003 -0.00003 2.62955 R44 2.63054 -0.00000 -0.00000 0.00001 0.00001 2.63055 R45 2.61577 0.00000 0.00000 0.00001 0.00001 2.61578 R46 2.04317 0.00000 0.00000 -0.00001 -0.00001 2.04317 R47 2.61484 0.00000 0.00000 -0.00002 -0.00002 2.61482 R48 2.62515 -0.00000 -0.00000 -0.00002 -0.00002 2.62513 R49 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 0.00001 0.00001 2.61112 R51 2.04715 -0.00000 -0.00000 0.00001 0.00001 2.04716 A1 1.55983 -0.00000 -0.00000 0.00000 0.00000 1.55984 A2 1.87129 -0.00000 -0.00000 -0.00003 -0.00003 1.87127 A3 1.91139 0.00000 0.00000 0.00001 0.00001 1.91140 A4 2.10248 0.00000 0.00000 0.00004 0.00004 2.10252 A5 2.26616 -0.00000 -0.00000 -0.00006 -0.00006 2.26610 A6 1.78736 -0.00000 -0.00000 0.00000 0.00000 1.78736 A7 1.78767 -0.00000 -0.00000 -0.00002 -0.00002 1.78765 A8 1.96260 -0.00000 -0.00000 -0.00002 -0.00002 1.96258 A9 2.00995 0.00000 0.00000 0.00001 0.00001 2.00996 A10 2.12365 -0.00000 -0.00000 0.00000 0.00000 2.12365 A11 2.14956 -0.00000 0.00000 -0.00001 -0.00001 2.14955 A12 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 0.00000 -0.00000 0.00001 0.00001 2.14303 A14 2.21180 0.00000 0.00000 -0.00001 -0.00001 2.21180 A15 1.95291 -0.00000 -0.00000 -0.00003 -0.00003 1.95288 A16 1.91093 -0.00000 -0.00000 -0.00004 -0.00004 1.91089 A17 1.85398 -0.00000 -0.00000 -0.00001 -0.00001 1.85397 A18 1.92479 -0.00000 -0.00000 0.00002 0.00002 1.92482 A19 1.91805 0.00000 0.00000 0.00002 0.00002 1.91808 A20 1.90135 0.00000 0.00000 0.00004 0.00004 1.90139 A21 1.91807 0.00000 -0.00000 0.00002 0.00002 1.91809 A22 1.92542 0.00000 0.00000 -0.00003 -0.00003 1.92539 A23 1.86601 -0.00000 -0.00000 -0.00002 -0.00002 1.86600 A24 1.91940 -0.00000 0.00000 0.00002 0.00002 1.91943 A25 1.90637 0.00000 0.00000 0.00001 0.00001 1.90638 A26 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A27 1.93838 -0.00000 -0.00000 -0.00001 -0.00001 1.93837 A28 1.92829 0.00000 -0.00000 -0.00002 -0.00002 1.92827 A29 1.88523 -0.00000 0.00000 -0.00002 -0.00002 1.88521 A30 1.91050 -0.00000 0.00000 0.00003 0.00003 1.91053 A31 1.90815 0.00000 -0.00000 0.00004 0.00004 1.90819 A32 1.89248 0.00000 0.00000 -0.00002 -0.00002 1.89246 A33 1.91399 -0.00000 -0.00000 -0.00003 -0.00003 1.91396 A34 1.93145 0.00000 0.00000 -0.00000 -0.00000 1.93145 A35 1.93000 -0.00000 -0.00000 0.00001 0.00001 1.93001 A36 1.90149 0.00000 0.00000 0.00001 0.00001 1.90151 A37 1.89358 0.00000 0.00000 -0.00001 -0.00001 1.89357 A38 1.89263 0.00000 0.00000 0.00001 0.00001 1.89264 A39 1.98376 0.00000 0.00000 -0.00000 -0.00000 1.98376 A40 2.13780 0.00000 0.00000 -0.00001 -0.00001 2.13779 A41 2.16148 -0.00000 -0.00000 0.00002 0.00001 2.16150 A42 1.92862 0.00000 -0.00000 0.00001 0.00001 1.92863 A43 2.11514 0.00000 0.00000 -0.00002 -0.00002 2.11512 A44 2.23918 -0.00000 -0.00000 0.00001 0.00001 2.23919 A45 1.98987 0.00000 0.00000 0.00000 0.00000 1.98988 A46 2.08302 -0.00000 -0.00000 -0.00003 -0.00003 2.08299 A47 2.21023 -0.00000 -0.00000 0.00003 0.00003 2.21026 A48 2.11537 0.00000 0.00000 0.00000 0.00000 2.11537 A49 2.09193 -0.00000 -0.00000 0.00003 0.00003 2.09196 A50 2.07588 -0.00000 0.00000 -0.00003 -0.00003 2.07586 A51 2.10804 -0.00000 -0.00000 0.00002 0.00002 2.10806 A52 2.09622 -0.00000 -0.00000 0.00001 0.00001 2.09623 A53 2.07874 0.00000 0.00000 -0.00003 -0.00003 2.07871 A54 2.09142 -0.00000 0.00000 -0.00000 -0.00000 2.09141 A55 2.10213 -0.00000 -0.00000 -0.00000 -0.00000 2.10213 A56 2.08959 0.00000 0.00000 0.00001 0.00001 2.08960 A57 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A58 2.09751 -0.00000 -0.00000 0.00001 0.00001 2.09751 A59 2.09166 0.00000 0.00000 -0.00001 -0.00001 2.09165 A60 2.09290 0.00000 0.00000 0.00002 0.00002 2.09292 A61 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A62 2.10055 -0.00000 -0.00000 -0.00001 -0.00001 2.10054 A63 2.10640 0.00000 -0.00000 0.00001 0.00001 2.10641 A64 2.08099 -0.00000 -0.00000 0.00001 0.00001 2.08100 A65 2.09578 -0.00000 0.00000 -0.00002 -0.00002 2.09576 A66 2.10508 -0.00000 -0.00000 0.00003 0.00003 2.10511 A67 2.13234 0.00000 -0.00000 -0.00001 -0.00001 2.13233 A68 2.04530 0.00000 0.00000 -0.00001 -0.00001 2.04529 A69 2.09118 -0.00000 -0.00000 -0.00000 -0.00000 2.09118 A70 2.09001 0.00000 0.00000 0.00001 0.00001 2.09001 A71 2.10194 0.00000 0.00000 -0.00001 -0.00000 2.10194 A72 2.07174 0.00000 -0.00000 -0.00000 -0.00000 2.07173 A73 2.07410 0.00000 0.00000 -0.00001 -0.00001 2.07409 A74 2.13734 -0.00000 -0.00000 0.00001 0.00001 2.13736 A75 2.06441 0.00000 0.00000 -0.00000 -0.00000 2.06440 A76 2.09257 -0.00000 -0.00000 -0.00000 -0.00000 2.09256 A77 2.12621 0.00000 0.00000 0.00001 0.00001 2.12622 A78 2.07805 0.00000 0.00000 -0.00001 -0.00001 2.07804 A79 2.12719 -0.00000 -0.00000 -0.00001 -0.00001 2.12718 A80 2.07795 -0.00000 0.00000 0.00002 0.00002 2.07797 A81 2.07980 -0.00000 -0.00000 -0.00001 -0.00001 2.07979 A82 2.05327 -0.00000 0.00000 -0.00000 -0.00000 2.05326 A83 2.15009 0.00000 0.00000 0.00001 0.00001 2.15010 A84 3.13950 0.00000 -0.00000 0.00003 0.00003 3.13953 A85 3.14453 -0.00000 -0.00000 -0.00004 -0.00004 3.14449 D1 -0.00088 0.00000 0.00000 0.00004 0.00004 -0.00085 D2 3.12333 0.00000 0.00000 -0.00000 -0.00000 3.12333 D3 0.00786 -0.00000 -0.00000 0.00001 0.00001 0.00787 D4 -3.11158 0.00000 0.00000 0.00005 0.00005 -3.11153 D5 1.15827 -0.00000 0.00000 -0.00003 -0.00003 1.15825 D6 -0.96101 -0.00000 0.00000 -0.00005 -0.00005 -0.96106 D7 -3.05787 -0.00000 0.00000 -0.00002 -0.00002 -3.05789 D8 0.00897 -0.00000 -0.00000 0.00001 0.00001 0.00898 D9 3.07335 -0.00000 -0.00000 -0.00014 -0.00014 3.07321 D10 -0.01112 0.00000 0.00000 0.00001 0.00001 -0.01111 D11 3.13155 0.00000 -0.00000 -0.00002 -0.00002 3.13153 D12 -3.06601 0.00000 -0.00000 0.00017 0.00017 -3.06584 D13 0.07666 -0.00000 -0.00000 0.00014 0.00014 0.07680 D14 -1.59050 -0.00000 -0.00000 -0.00001 -0.00001 -1.59052 D15 2.55321 -0.00000 -0.00000 0.00001 0.00001 2.55322 D16 0.50266 -0.00000 -0.00000 -0.00001 -0.00001 0.50265 D17 1.45625 -0.00000 -0.00000 -0.00019 -0.00019 1.45607 D18 -0.68322 -0.00000 -0.00000 -0.00016 -0.00016 -0.68338 D19 -2.73377 0.00000 -0.00000 -0.00018 -0.00018 -2.73395 D20 -0.00429 0.00000 0.00000 -0.00002 -0.00002 -0.00431 D21 3.13073 0.00000 -0.00000 -0.00001 -0.00001 3.13072 D22 -0.00208 -0.00000 -0.00000 0.00003 0.00003 -0.00205 D23 -3.13699 0.00000 0.00000 0.00002 0.00002 -3.13698 D24 0.00781 -0.00000 -0.00000 -0.00002 -0.00002 0.00779 D25 -3.13491 0.00000 0.00000 0.00001 0.00001 -3.13490 D26 -0.00636 -0.00000 -0.00000 -0.00007 -0.00007 -0.00643 D27 -3.13030 -0.00000 -0.00000 -0.00003 -0.00003 -3.13033 D28 0.01277 -0.00000 0.00000 0.00008 0.00008 0.01285 D29 -3.13988 -0.00000 -0.00000 0.00014 0.00014 -3.13974 D30 0.88829 -0.00000 0.00000 -0.00015 -0.00015 0.88815 D31 3.01118 0.00000 0.00000 -0.00016 -0.00015 3.01102 D32 -1.15368 0.00000 0.00000 -0.00014 -0.00014 -1.15382 D33 3.01985 -0.00000 -0.00000 -0.00021 -0.00021 3.01964 D34 -1.14045 -0.00000 -0.00000 -0.00022 -0.00022 -1.14067 D35 0.97788 -0.00000 0.00000 -0.00020 -0.00020 0.97768 D36 -1.16692 -0.00000 0.00000 -0.00013 -0.00013 -1.16705 D37 0.95596 0.00000 0.00000 -0.00014 -0.00014 0.95582 D38 3.07429 0.00000 0.00000 -0.00012 -0.00012 3.07417 D39 -1.01743 -0.00000 0.00000 -0.00003 -0.00003 -1.01746 D40 1.10609 -0.00000 0.00000 -0.00001 -0.00001 1.10608 D41 -3.10976 0.00000 0.00000 -0.00006 -0.00006 -3.10982 D42 -3.13592 -0.00000 0.00000 -0.00005 -0.00005 -3.13597 D43 -1.01240 -0.00000 0.00000 -0.00003 -0.00003 -1.01243 D44 1.05493 -0.00000 0.00000 -0.00008 -0.00008 1.05486 D45 1.04181 -0.00000 -0.00000 -0.00007 -0.00007 1.04174 D46 -3.11785 -0.00000 -0.00000 -0.00005 -0.00005 -3.11791 D47 -1.05052 -0.00000 0.00000 -0.00010 -0.00010 -1.05062 D48 -0.03146 -0.00000 -0.00000 -0.00005 -0.00005 -0.03151 D49 -3.13954 -0.00000 0.00000 -0.00009 -0.00009 -3.13963 D50 2.04319 -0.00000 -0.00000 -0.00004 -0.00004 2.04315 D51 -1.06490 -0.00000 0.00000 -0.00007 -0.00007 -1.06497 D52 -2.12678 -0.00000 0.00000 -0.00001 -0.00001 -2.12679 D53 1.04832 -0.00000 0.00000 -0.00004 -0.00004 1.04828 D54 0.99090 0.00000 -0.00000 0.00002 0.00002 0.99093 D55 3.08910 0.00000 -0.00000 0.00002 0.00002 3.08912 D56 -1.09656 0.00000 -0.00000 0.00004 0.00004 -1.09652 D57 -1.14297 -0.00000 -0.00000 0.00004 0.00004 -1.14294 D58 0.95522 0.00000 -0.00000 0.00004 0.00004 0.95525 D59 3.05275 0.00000 -0.00000 0.00005 0.00005 3.05280 D60 3.06954 -0.00000 -0.00000 0.00002 0.00002 3.06955 D61 -1.11546 -0.00000 -0.00000 0.00002 0.00002 -1.11544 D62 0.98207 -0.00000 -0.00000 0.00003 0.00003 0.98211 D63 2.39221 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0.00000 0.00000 -0.00008 -0.00008 -3.13137 D82 0.00514 0.00000 0.00000 -0.00011 -0.00011 0.00503 D83 0.00936 0.00000 0.00000 -0.00005 -0.00005 0.00931 D84 -3.13739 -0.00000 -0.00000 -0.00008 -0.00008 -3.13747 D85 0.00666 -0.00000 -0.00000 -0.00003 -0.00003 0.00663 D86 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D87 -3.11429 -0.00000 -0.00000 -0.00004 -0.00004 -3.11433 D88 0.01749 -0.00000 0.00000 -0.00001 -0.00001 0.01748 D89 3.14112 0.00000 0.00000 -0.00001 -0.00001 3.14111 D90 0.00250 0.00000 0.00000 -0.00002 -0.00002 0.00249 D91 0.00926 -0.00000 -0.00000 -0.00004 -0.00004 0.00922 D92 -3.12935 -0.00000 -0.00000 -0.00005 -0.00005 -3.12940 D93 3.13896 -0.00000 -0.00000 0.00003 0.00003 3.13898 D94 -0.00106 -0.00000 -0.00000 0.00002 0.00002 -0.00104 D95 -0.00562 -0.00000 -0.00000 0.00004 0.00004 -0.00559 D96 3.13755 0.00000 -0.00000 0.00003 0.00003 3.13758 D97 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D98 -3.13678 0.00000 0.00000 0.00003 0.00003 -3.13675 D99 3.13962 -0.00000 0.00000 0.00001 0.00001 3.13963 D100 0.00323 0.00000 0.00000 0.00004 0.00004 0.00327 D101 -3.11103 0.00000 0.00000 0.00004 0.00004 -3.11099 D102 0.01924 -0.00000 0.00000 -0.00004 -0.00004 0.01920 D103 -0.00132 0.00000 0.00000 0.00008 0.00008 -0.00125 D104 3.12895 0.00000 0.00000 -0.00001 -0.00001 3.12894 D105 -0.02424 -0.00000 -0.00000 0.00002 0.00002 -0.02422 D106 3.10848 -0.00000 -0.00000 -0.00003 -0.00003 3.10845 D107 -3.13342 -0.00000 -0.00000 -0.00001 -0.00001 -3.13343 D108 -0.00070 -0.00000 -0.00000 -0.00006 -0.00006 -0.00076 D109 -3.14079 0.00000 0.00000 -0.00006 -0.00006 -3.14085 D110 0.00246 -0.00000 0.00000 -0.00002 -0.00002 0.00244 D111 0.01220 0.00000 0.00000 0.00003 0.00003 0.01223 D112 -3.12774 -0.00000 0.00000 0.00007 0.00007 -3.12767 D113 -3.14142 -0.00000 -0.00000 -0.00001 -0.00002 -3.14143 D114 -0.00177 -0.00000 -0.00000 0.00005 0.00005 -0.00172 D115 -0.00148 0.00000 0.00000 -0.00005 -0.00005 -0.00154 D116 3.13816 0.00000 -0.00000 0.00001 0.00001 3.13817 D117 -0.00055 -0.00000 -0.00000 0.00007 0.00007 -0.00048 D118 3.14123 0.00000 -0.00000 0.00003 0.00003 3.14126 D119 -3.14016 -0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00162 0.00000 0.00000 -0.00003 -0.00003 0.00159 D121 3.13450 0.00000 0.00000 -0.00006 -0.00006 3.13444 D122 0.00165 0.00000 0.00000 -0.00001 -0.00001 0.00164 D123 -0.00727 0.00000 0.00000 -0.00003 -0.00003 -0.00730 D124 -3.14012 -0.00000 0.00000 0.00002 0.00002 -3.14009 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002210 0.000006 NO RMS Displacement 0.000393 0.000004 NO Predicted change in Energy=-9.846005D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003964 7.875397 6.630445 2 9 0 -2.037125 10.798648 2.859792 3 9 0 2.342512 9.517689 -0.057242 4 8 0 1.068419 8.393954 4.422441 5 7 0 1.132303 11.115923 5.112921 6 7 0 2.111255 10.809511 5.992986 7 7 0 2.806378 12.409602 4.557257 8 7 0 -0.505633 7.375224 6.474831 9 7 0 3.790240 4.384396 12.018340 10 6 0 3.087829 11.611338 5.620565 11 6 0 1.571682 12.064573 4.263349 12 6 0 -0.112793 10.386757 5.120505 13 6 0 -0.073942 9.166251 4.164548 14 6 0 -1.363300 8.304695 4.346832 15 6 0 -1.346985 7.084903 3.417484 16 6 0 -1.492604 7.845959 5.774138 17 6 0 -2.215943 7.205484 8.006051 18 6 0 -0.890364 7.012627 7.750353 19 6 0 3.003448 4.833183 11.299087 20 6 0 0.112287 6.461151 8.677256 21 6 0 -0.129651 6.399268 10.052835 22 6 0 0.812083 5.864975 10.914050 23 6 0 2.024336 5.387350 10.408819 24 6 0 2.280429 5.454443 9.037497 25 6 0 1.330507 5.987413 8.182999 26 6 0 0.038847 9.658109 2.727431 27 6 0 1.155194 9.346567 1.957379 28 6 0 1.257422 9.832507 0.665306 29 6 0 0.283465 10.631708 0.093180 30 6 0 -0.835529 10.950810 0.851991 31 6 0 -0.934556 10.461651 2.140452 32 1 0 4.036982 11.627162 6.136606 33 1 0 0.962520 12.461934 3.464128 34 1 0 0.964467 8.014084 5.312933 35 1 0 -2.224938 8.931125 4.106087 36 1 0 -2.763930 6.974113 8.906440 37 1 0 -1.055501 6.789732 10.460328 38 1 0 0.619974 5.822381 11.979902 39 1 0 3.222770 5.086904 8.648021 40 1 0 1.524482 6.036595 7.118732 41 1 0 1.942221 8.734961 2.376323 42 1 0 0.407595 10.991767 -0.920626 43 1 0 -1.632828 11.572133 0.462331 44 1 0 -0.928177 11.056457 4.845560 45 1 0 -0.262136 10.050067 6.145817 46 1 0 -0.449327 6.493728 3.603526 47 1 0 -2.225557 6.458839 3.587797 48 1 0 -1.344227 7.398960 2.372178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.868059 0.000000 3 F 8.718204 5.415826 0.000000 4 O 4.661382 4.227154 4.790997 0.000000 5 N 5.469240 3.901606 5.545227 2.808906 0.000000 6 N 5.931344 5.198662 6.190925 3.064153 1.351573 7 N 7.656186 5.379227 5.465523 4.377682 2.187440 8 N 2.552655 5.209012 7.441107 2.779884 4.304702 9 N 9.347604 12.608719 13.200996 9.010135 10.003144 10 C 7.217135 5.877710 6.097241 3.983098 2.080197 11 C 6.639945 4.073821 5.074279 3.708372 1.347131 12 C 4.116517 2.997254 5.795936 2.419466 1.442915 13 C 4.041284 2.867263 4.877117 1.402833 2.481060 14 C 2.844461 2.980793 5.882200 2.434531 3.836395 15 C 3.700483 3.818274 5.621793 2.925360 5.026976 16 C 1.737336 4.184291 7.176893 2.947240 4.244998 17 C 1.721062 6.279076 9.546859 5.004174 5.905293 18 C 2.542807 6.290199 8.813930 4.101206 5.280556 19 C 8.193918 11.498516 12.302344 7.981961 9.013471 20 C 3.987549 7.568140 9.518813 4.770049 5.950783 21 C 4.706738 8.644817 10.865073 6.092248 6.945654 22 C 6.078921 9.865606 11.664210 6.971545 7.831226 23 C 6.763896 10.137328 11.256082 6.766843 7.852312 24 C 6.291242 9.239364 9.961331 5.604323 6.983756 25 C 4.976197 7.926251 9.021562 4.472352 5.980491 26 C 5.260255 2.372343 3.616766 2.351843 3.001904 27 C 6.426545 3.621297 2.344719 2.644151 3.617815 28 C 7.587659 4.074707 1.341122 4.027558 4.630776 29 C 7.819224 3.614851 2.345919 4.936212 5.113979 30 C 6.895709 2.344835 3.602844 4.786506 4.696291 31 C 5.579533 1.358925 4.057105 3.673520 3.679069 32 H 7.993405 6.951166 6.759057 4.712150 3.121931 33 H 6.840678 3.482759 4.793016 4.180674 2.135202 34 H 4.183719 4.772971 5.744443 0.973696 3.112809 35 H 2.844965 2.253036 6.207977 3.351840 4.130148 36 H 2.459691 7.191471 10.625118 6.067050 6.835643 37 H 4.432062 8.648880 11.384530 6.598533 7.217837 38 H 6.779711 10.723796 12.708866 7.995580 8.685591 39 H 7.114669 9.684736 9.807565 5.782157 7.294933 40 H 4.911867 7.314422 8.017593 3.610418 5.475094 41 H 6.580360 4.508630 2.587497 2.250869 3.716707 42 H 8.852636 4.506163 2.581132 5.977765 6.078182 43 H 7.320622 2.551383 4.504889 5.751524 5.429739 44 H 4.196885 2.288997 6.091198 3.354750 2.078605 45 H 3.532941 3.809058 6.748746 2.735528 2.036513 46 H 4.194928 4.648288 5.508169 2.566133 5.113170 47 H 3.445325 4.404480 6.596221 3.910446 5.940510 48 H 4.595058 3.503678 4.897258 3.318803 5.240295 6 7 8 9 10 6 N 0.000000 7 N 2.259381 0.000000 8 N 4.344491 6.323881 0.000000 9 N 8.966938 11.001803 7.624307 0.000000 10 C 1.317315 1.359067 5.620266 9.677478 0.000000 11 C 2.204079 1.315258 5.585327 11.137639 2.084744 12 C 2.426177 3.595929 3.325335 9.941937 3.463183 13 C 3.289161 4.355432 2.954918 9.973970 4.253849 14 C 4.588732 5.854977 2.475457 10.038911 5.689361 15 C 5.697836 6.848498 3.184263 10.375863 6.708930 16 C 4.671010 6.386617 1.298720 8.881493 5.931444 17 C 5.980475 8.012536 2.301870 7.754432 7.296032 18 C 5.149212 7.279361 1.380742 6.857942 6.442837 19 C 8.041593 10.143630 6.484525 1.156622 8.842857 20 C 5.487204 7.721178 2.463337 5.385451 6.687423 21 C 6.399553 8.657122 3.727729 4.825812 7.560613 22 C 7.095996 9.339067 4.870718 3.504424 8.137610 23 C 6.993351 9.174115 5.082189 2.591310 7.924419 24 C 6.162339 8.289958 4.244856 3.508554 7.087642 25 C 5.353350 7.521217 2.866228 4.830092 6.425168 26 C 4.035400 4.310244 4.421655 11.322808 4.634826 27 C 4.397771 4.343726 5.201146 11.523434 4.720508 28 C 5.483407 4.918126 6.549595 12.844783 5.573977 29 C 6.179008 5.427152 7.207831 13.911714 6.275039 30 C 5.927338 5.396346 6.671580 13.755103 6.210340 31 C 4.923412 4.861074 5.338244 12.523154 5.441740 32 H 2.097046 2.149637 6.231270 9.333453 1.080481 33 H 3.231906 2.144174 6.090519 12.100295 3.144944 34 H 3.097097 4.825377 1.979733 8.131550 4.188501 35 H 5.088349 6.133310 3.314783 10.929723 6.140250 36 H 6.853169 8.915619 3.342681 7.703746 8.157445 37 H 6.792945 9.019051 4.065629 5.629764 7.989891 38 H 7.933381 10.162061 5.829589 3.481359 8.946703 39 H 6.405693 8.398192 4.884685 3.489210 7.193882 40 H 4.938860 6.987104 2.515532 5.645315 5.980495 41 H 4.172839 4.359613 4.963733 10.738299 4.484536 42 H 7.122760 6.145862 8.282883 14.916985 7.096104 43 H 6.722195 6.097239 7.418543 14.649729 6.992389 44 H 3.258177 3.982590 4.047782 10.873298 4.127569 45 H 2.496617 4.184102 2.705980 9.110878 3.733058 46 H 5.558065 6.819588 3.004098 9.655687 6.539866 47 H 6.597062 7.853140 3.483227 10.562537 7.675445 48 H 6.056606 6.863572 4.187549 11.335730 6.923818 11 12 13 14 15 11 C 0.000000 12 C 2.527298 0.000000 13 C 3.334383 1.550806 0.000000 14 C 4.770510 2.548984 1.561394 0.000000 15 C 5.833627 3.914811 2.551617 1.533573 0.000000 16 C 5.428539 2.964249 2.519236 1.504779 2.480771 17 C 7.208652 4.782271 4.815592 3.914735 4.671678 18 C 6.613851 4.348042 4.261764 3.671112 4.357462 19 C 10.190416 8.872881 8.896486 8.913683 9.279881 20 C 7.280848 5.302030 5.264673 4.932401 5.493973 21 C 8.276978 6.342573 6.506245 6.140929 6.780847 22 C 9.123806 7.407231 7.565662 7.335726 7.896094 23 C 9.086088 7.584698 7.594325 7.532241 7.945203 24 C 8.184658 6.737808 6.562485 6.588098 6.884845 25 C 7.235585 5.551235 5.312761 5.229012 5.575265 26 C 3.240323 2.506138 1.523139 2.533813 3.003014 27 C 3.588664 3.563026 2.532762 3.624610 3.675313 28 C 4.245796 4.693984 3.802778 4.770328 4.680464 29 C 4.593790 5.048863 4.341813 5.120584 5.127298 30 C 4.321168 4.365858 3.838971 4.415244 4.667824 31 C 3.654760 3.092187 2.552583 3.115187 3.633639 32 H 3.126999 4.448786 5.181196 6.588256 7.550684 33 H 1.080614 2.864654 3.525105 4.844712 5.852217 34 H 4.228096 2.612871 1.929914 2.536987 3.130321 35 H 4.925195 2.758453 2.164598 1.092150 2.157199 36 H 8.140553 5.745256 5.875972 4.951993 5.669977 37 H 8.551525 6.506995 6.800599 6.305924 7.055050 38 H 9.970752 8.271746 8.528935 8.267950 8.875691 39 H 8.404719 7.187335 6.900066 7.063034 7.227253 40 H 6.670229 5.059396 4.590959 4.600760 4.800365 41 H 3.845059 3.805528 2.729225 3.872274 3.824340 42 H 5.420295 6.093612 5.424332 6.172725 6.096009 43 H 4.995910 5.041251 4.682393 5.083124 5.380508 44 H 2.757637 1.090387 2.183203 2.830239 4.241230 45 H 3.311315 1.089462 2.177608 2.737742 4.172876 46 H 5.962730 4.191677 2.756454 2.160429 1.090821 47 H 6.804384 4.716091 3.506019 2.174123 1.092178 48 H 5.817817 4.242248 2.819491 2.172552 1.091469 16 17 18 19 20 16 C 0.000000 17 C 2.432050 0.000000 18 C 2.227681 1.363721 0.000000 19 C 7.734105 6.611652 5.701339 0.000000 20 C 3.594644 2.534798 1.472612 4.228841 0.000000 21 C 4.717818 3.031818 2.501263 3.717806 1.398063 22 C 5.971145 4.407080 3.771526 2.452536 2.418344 23 C 6.316161 5.201814 4.266667 1.434692 2.794153 24 C 5.532146 4.934307 3.760134 2.454284 2.417452 25 C 4.150513 3.753972 2.484052 3.720348 1.397418 26 C 3.861561 6.242058 5.752544 10.273367 6.754729 27 C 4.881630 7.248120 6.571920 10.538226 7.387153 28 C 6.132632 8.535342 7.922285 11.879359 8.767481 29 C 6.571765 8.977727 8.550316 12.907112 9.545114 30 C 5.856567 8.192289 7.943531 12.700588 9.071393 31 C 4.511866 6.830068 6.585492 11.448499 7.734965 32 H 6.708592 7.883218 6.940955 8.595206 6.967482 33 H 5.715856 7.639500 7.176339 11.124289 7.994310 34 H 2.505628 4.245200 3.222472 7.078815 3.802168 35 H 2.120446 4.264697 4.329248 9.791241 5.697278 36 H 3.491089 1.079130 2.201879 6.600833 2.930577 37 H 4.823593 2.746442 2.724136 4.583304 2.156627 38 H 6.860711 5.074138 4.646169 2.668889 3.401946 39 H 6.173033 5.871976 4.629481 2.672196 3.400664 40 H 3.766237 4.018012 2.680125 4.594662 2.145587 41 H 4.912585 7.164040 6.314283 9.796213 6.944107 42 H 7.637193 10.045121 9.628298 13.927957 10.617581 43 H 6.489941 8.735867 8.628767 13.577327 9.831203 44 H 3.389415 5.145584 4.979137 9.789526 6.072997 45 H 2.551527 3.920394 3.492169 8.027211 4.407799 46 H 2.761976 4.796849 4.202374 8.596554 5.104822 47 H 2.690986 4.480909 4.406392 9.457762 5.600725 48 H 3.434407 5.704196 5.411101 10.255496 6.538726 21 22 23 24 25 21 C 0.000000 22 C 1.383482 0.000000 23 C 2.406318 1.397478 0.000000 24 C 2.780664 2.417857 1.396641 0.000000 25 C 2.407898 2.782516 2.407436 1.384405 0.000000 26 C 8.019351 9.055744 9.010287 7.906481 6.701166 27 C 8.710558 9.615673 9.373241 8.157381 7.076228 28 C 10.091423 10.998927 10.737021 9.503030 8.444277 29 C 10.829540 11.836064 11.702406 10.525813 9.386743 30 C 10.289331 11.394094 11.422078 10.340298 9.114313 31 C 8.930657 10.057644 10.142458 9.109198 7.852496 32 H 7.747810 8.150261 7.825459 7.042948 6.581755 33 H 9.019968 9.952077 9.970252 9.050097 8.020136 34 H 5.125563 6.001200 5.830189 4.707005 3.532515 35 H 6.794434 8.060591 8.386840 7.530236 6.158558 36 H 2.929863 4.248359 5.263312 5.269928 4.273331 37 H 1.084302 2.132817 3.384483 3.864696 3.394550 38 H 2.146700 1.083863 2.151694 3.398563 3.866337 39 H 3.864522 3.398779 2.151028 1.083874 2.146584 40 H 3.387721 3.865412 3.390582 2.142900 1.082918 41 H 8.287156 9.077820 8.702541 7.432861 6.452961 42 H 11.907834 12.903765 12.742827 11.547020 10.429348 43 H 10.999811 12.156796 12.270249 11.237135 9.978936 44 H 7.031555 8.173528 8.473839 7.697405 6.475751 45 H 5.348894 6.434670 6.718784 5.995516 4.815784 46 H 6.457918 7.445150 7.324964 6.169257 4.939204 47 H 6.796550 7.953233 8.107775 7.142266 5.829556 48 H 7.840094 8.942392 8.943231 7.832354 6.550749 26 27 28 29 30 26 C 0.000000 27 C 1.391499 0.000000 28 C 2.401603 1.384211 0.000000 29 C 2.819044 2.426259 1.383705 0.000000 30 C 2.439853 2.785400 2.380314 1.389161 0.000000 31 C 1.392026 2.375706 2.715998 2.388267 1.381744 32 H 5.611125 5.565227 6.393892 7.183509 7.219831 33 H 3.042585 3.465966 3.851526 3.895399 3.512795 34 H 3.200690 3.615472 4.999293 5.878906 5.635987 35 H 2.748440 4.026765 4.977780 5.028667 4.074154 36 H 7.296544 8.323312 9.605102 10.016894 9.187328 37 H 8.320029 9.150121 10.514302 11.136936 10.472969 38 H 10.032883 10.637543 12.021128 12.827198 12.338949 39 H 8.129371 8.196603 9.492475 10.609885 10.565665 40 H 5.882687 6.142626 7.491794 8.486080 8.306094 41 H 2.144367 1.081198 2.145027 3.400274 3.866454 42 H 3.901657 3.398308 2.140389 1.082983 2.165457 43 H 3.404212 3.867994 3.379502 2.166299 1.083311 44 H 2.716060 3.950411 4.873338 4.922764 3.996040 45 H 3.453924 4.477360 5.691432 6.104949 5.400436 46 H 3.319513 3.663738 4.763777 5.475617 5.252207 47 H 4.012866 4.735686 5.661602 5.993361 5.440094 48 H 2.672612 3.195675 3.950208 4.277133 3.896843 31 32 33 34 35 31 C 0.000000 32 H 6.484122 0.000000 33 H 3.058127 4.158280 0.000000 34 H 4.434130 4.813847 4.816788 0.000000 35 H 2.805587 7.113597 4.799855 3.531252 0.000000 36 H 7.828673 8.693403 8.580289 5.281645 5.211889 37 H 9.094940 8.247950 9.230010 5.663477 6.806579 38 H 10.988819 8.917148 10.803675 7.026429 8.930552 39 H 9.408492 7.053022 9.293683 4.979069 8.067510 40 H 7.100088 6.207388 7.413293 2.735871 5.613598 41 H 3.363471 5.185805 4.004180 3.177947 4.516168 42 H 3.384167 7.961199 4.657832 6.930653 6.036913 43 H 2.129987 8.021668 4.066738 6.552404 4.538996 44 H 2.769737 5.161909 2.731018 3.613387 2.597199 45 H 4.082217 4.579272 3.808982 2.518626 3.043866 46 H 4.256812 7.272937 6.134511 2.689306 3.057166 47 H 4.447921 8.510428 6.798256 3.946028 2.526029 48 H 3.098646 7.810635 5.669845 3.788995 2.475808 36 37 38 39 40 36 H 0.000000 37 H 2.316742 0.000000 38 H 4.714177 2.460100 0.000000 39 H 6.282430 4.948503 4.291492 0.000000 40 H 4.739760 4.288332 4.949242 2.474837 0.000000 41 H 8.239591 8.838630 10.122261 7.367653 5.472305 42 H 11.080222 12.219813 13.899326 11.591014 9.509597 43 H 9.681124 11.097955 13.068634 11.516968 9.215121 44 H 6.043696 7.053138 8.982825 8.205159 6.031738 45 H 4.831304 5.465730 7.258649 6.560380 4.499614 46 H 5.805950 6.889906 8.470997 6.396123 4.057285 47 H 5.370597 6.979270 8.884230 7.561240 5.168035 48 H 6.700196 8.116199 9.932373 8.098720 5.710981 41 42 43 44 45 41 H 0.000000 42 H 4.279968 0.000000 43 H 4.949130 2.532334 0.000000 44 H 4.441358 5.919237 4.469357 0.000000 45 H 4.560458 7.160304 6.041316 1.774007 0.000000 46 H 3.499808 6.436972 6.087526 4.752940 4.375595 47 H 4.900896 6.914246 6.022096 4.939965 4.826532 48 H 3.547627 5.178773 4.598498 4.434862 4.737050 46 47 48 46 H 0.000000 47 H 1.776643 0.000000 48 H 1.771019 1.771525 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338029 0.0735469 0.0655836 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1555169906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.1144100857 Hartrees. 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-44707.chk" B after Tr= 0.000452 -0.000128 0.000150 Rot= 1.000000 0.000004 0.000003 -0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827038 A.U. after 6 cycles NFock= 6 Conv=0.64D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007634 0.000002870 -0.000004659 2 9 0.000000401 -0.000000650 -0.000000563 3 9 0.000005317 -0.000002817 -0.000002713 4 8 -0.000004268 0.000013319 -0.000011926 5 7 -0.000023045 -0.000000484 -0.000017959 6 7 0.000007019 -0.000003604 0.000008413 7 7 -0.000012445 -0.000002130 0.000004847 8 7 -0.000011584 0.000010646 -0.000001428 9 7 -0.000026193 0.000013191 -0.000021661 10 6 0.000008806 0.000000417 0.000002316 11 6 0.000005099 0.000001083 -0.000003690 12 6 0.000031035 0.000001978 -0.000003785 13 6 0.000001721 -0.000011306 -0.000009548 14 6 0.000006391 0.000000670 -0.000000898 15 6 -0.000002612 0.000012171 0.000014117 16 6 0.000010059 -0.000009318 -0.000008182 17 6 -0.000019003 -0.000001396 0.000009303 18 6 0.000021432 -0.000003021 -0.000015492 19 6 0.000034458 -0.000016590 0.000027225 20 6 -0.000005177 -0.000003806 0.000017757 21 6 -0.000004785 0.000002782 0.000001067 22 6 -0.000006014 -0.000000618 -0.000002251 23 6 -0.000005103 0.000000956 0.000002166 24 6 0.000008210 -0.000002704 -0.000002537 25 6 0.000000954 -0.000002126 -0.000004554 26 6 -0.000016930 0.000001255 0.000006903 27 6 0.000010253 0.000003390 -0.000003476 28 6 0.000006909 -0.000001969 0.000006303 29 6 -0.000002114 -0.000004082 -0.000008597 30 6 -0.000008787 0.000004957 0.000008482 31 6 -0.000000857 0.000006595 0.000000043 32 1 -0.000002334 -0.000000419 -0.000000247 33 1 0.000001411 -0.000001583 0.000003523 34 1 0.000001165 -0.000005748 0.000013503 35 1 0.000001100 -0.000005927 -0.000002246 36 1 0.000001007 0.000001678 0.000002984 37 1 0.000000250 0.000001986 -0.000002477 38 1 -0.000000506 0.000000320 0.000003089 39 1 0.000003506 -0.000001345 -0.000001284 40 1 0.000002075 0.000003472 -0.000009465 41 1 0.000001361 -0.000002718 0.000000502 42 1 0.000000597 0.000001158 0.000000435 43 1 0.000003185 -0.000003176 0.000003789 44 1 -0.000013985 0.000003960 -0.000002303 45 1 -0.000002850 -0.000001974 0.000005828 46 1 0.000001219 -0.000001989 0.000000131 47 1 0.000002319 0.000001034 -0.000000471 48 1 -0.000001032 0.000001612 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034458 RMS 0.000008643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036349 RMS 0.000004701 Search for a local minimum. Step number 258 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 DE= 1.12D-08 DEPred=-9.85D-12 R=-1.14D+03 Trust test=-1.14D+03 RLast= 9.89D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 1 1 -1 ITU= 1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00001 0.00211 0.00230 0.00336 0.00367 Eigenvalues --- 0.00523 0.00643 0.01058 0.01163 0.01439 Eigenvalues --- 0.01470 0.01512 0.01609 0.01666 0.01759 Eigenvalues --- 0.01884 0.01967 0.02023 0.02095 0.02136 Eigenvalues --- 0.02157 0.02175 0.02240 0.02269 0.02307 Eigenvalues --- 0.02423 0.02525 0.02582 0.02599 0.02852 Eigenvalues --- 0.03329 0.03685 0.03804 0.04256 0.04412 Eigenvalues --- 0.04589 0.04653 0.04865 0.05002 0.05399 Eigenvalues --- 0.05458 0.05763 0.05862 0.06022 0.06681 Eigenvalues --- 0.07225 0.07604 0.08106 0.09010 0.11264 Eigenvalues --- 0.11711 0.12467 0.12968 0.13371 0.13827 Eigenvalues --- 0.14038 0.14608 0.14845 0.14990 0.15071 Eigenvalues --- 0.15325 0.15704 0.15805 0.15921 0.16282 Eigenvalues --- 0.16905 0.17675 0.18872 0.18899 0.19041 Eigenvalues --- 0.20252 0.20580 0.20888 0.21200 0.22148 Eigenvalues --- 0.22253 0.22278 0.22572 0.22865 0.23262 Eigenvalues --- 0.23797 0.23952 0.24750 0.25028 0.26428 Eigenvalues --- 0.27439 0.28055 0.28515 0.29064 0.30179 Eigenvalues --- 0.30513 0.31047 0.32053 0.32664 0.33119 Eigenvalues --- 0.33729 0.33936 0.34375 0.34765 0.34906 Eigenvalues --- 0.34989 0.35300 0.35467 0.35611 0.35668 Eigenvalues --- 0.35700 0.35983 0.36090 0.36523 0.36864 Eigenvalues --- 0.37297 0.37784 0.38632 0.39479 0.39580 Eigenvalues --- 0.40522 0.40761 0.41406 0.42048 0.42847 Eigenvalues --- 0.43711 0.44661 0.45805 0.46440 0.47010 Eigenvalues --- 0.47899 0.48289 0.49211 0.50317 0.50764 Eigenvalues --- 0.51534 0.52357 0.52866 0.54270 0.56769 Eigenvalues --- 0.61832 0.63526 1.27459 Eigenvalue 1 is 1.41D-05 Eigenvector: D13 D65 D67 D18 D63 1 0.37246 0.24685 0.24376 -0.23488 0.21761 D19 D17 D25 D12 D9 1 -0.19427 -0.17788 -0.17704 0.16459 -0.15667 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-1.44366445D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.34551 1.34551 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00112178 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28309 0.00001 0.00003 -0.00000 0.00003 3.28312 R2 3.25234 0.00001 0.00003 -0.00004 -0.00001 3.25233 R3 2.56800 -0.00000 -0.00000 0.00006 0.00006 2.56805 R4 2.53435 0.00001 0.00001 0.00003 0.00004 2.53440 R5 2.65097 -0.00001 -0.00003 0.00009 0.00006 2.65103 R6 1.84002 0.00001 0.00003 -0.00006 -0.00003 1.83999 R7 2.55410 0.00001 0.00005 -0.00014 -0.00009 2.55402 R8 2.54571 -0.00000 -0.00001 0.00003 0.00002 2.54573 R9 2.72671 -0.00002 -0.00008 0.00005 -0.00002 2.72669 R10 2.48937 -0.00000 -0.00000 0.00002 0.00002 2.48938 R11 2.56826 0.00000 0.00000 -0.00010 -0.00010 2.56817 R12 2.48548 -0.00001 -0.00002 0.00009 0.00007 2.48555 R13 2.45423 -0.00001 -0.00003 0.00001 -0.00001 2.45421 R14 2.60923 -0.00000 -0.00002 0.00006 0.00004 2.60927 R15 2.18570 -0.00004 -0.00004 -0.00003 -0.00006 2.18563 R16 2.04181 -0.00000 -0.00001 -0.00004 -0.00005 2.04177 R17 2.04207 -0.00000 -0.00001 0.00010 0.00008 2.04215 R18 2.93060 -0.00001 -0.00002 0.00000 -0.00001 2.93058 R19 2.06053 0.00001 0.00005 0.00000 0.00006 2.06059 R20 2.05879 0.00001 0.00003 -0.00001 0.00002 2.05880 R21 2.95061 -0.00001 -0.00005 -0.00005 -0.00010 2.95051 R22 2.87832 -0.00001 -0.00004 -0.00002 -0.00006 2.87826 R23 2.89803 -0.00002 -0.00008 0.00007 -0.00001 2.89802 R24 2.84362 -0.00001 -0.00004 0.00004 -0.00000 2.84362 R25 2.06386 -0.00000 -0.00001 0.00001 -0.00001 2.06386 R26 2.06135 0.00000 0.00001 0.00001 0.00001 2.06137 R27 2.06392 -0.00000 -0.00001 0.00001 0.00000 2.06392 R28 2.06258 0.00000 0.00001 0.00003 0.00003 2.06261 R29 2.57706 0.00002 0.00006 -0.00000 0.00006 2.57711 R30 2.03926 0.00000 0.00000 -0.00002 -0.00002 2.03924 R31 2.78283 0.00001 0.00003 -0.00001 0.00002 2.78286 R32 2.71117 0.00001 0.00004 -0.00003 0.00001 2.71118 R33 2.64196 -0.00000 -0.00001 0.00004 0.00002 2.64198 R34 2.64074 0.00001 0.00004 0.00001 0.00004 2.64078 R35 2.61440 0.00000 0.00000 0.00002 0.00002 2.61443 R36 2.04903 -0.00000 -0.00000 -0.00003 -0.00003 2.04900 R37 2.64085 0.00001 0.00002 0.00001 0.00002 2.64087 R38 2.04820 0.00000 0.00001 -0.00001 0.00000 2.04821 R39 2.63927 0.00001 0.00003 -0.00004 -0.00001 2.63926 R40 2.61615 0.00001 0.00003 0.00004 0.00007 2.61621 R41 2.04823 0.00000 0.00001 -0.00001 0.00000 2.04823 R42 2.04642 0.00001 0.00003 -0.00000 0.00003 2.04645 R43 2.62955 0.00001 0.00004 0.00000 0.00004 2.62959 R44 2.63055 -0.00000 -0.00001 0.00000 -0.00001 2.63054 R45 2.61578 -0.00000 -0.00001 -0.00001 -0.00002 2.61576 R46 2.04317 0.00000 0.00001 -0.00002 -0.00001 2.04315 R47 2.61482 0.00001 0.00003 0.00003 0.00006 2.61488 R48 2.62513 0.00001 0.00003 0.00003 0.00005 2.62519 R49 2.04654 0.00000 -0.00000 0.00002 0.00002 2.04656 R50 2.61112 -0.00001 -0.00001 0.00002 0.00001 2.61112 R51 2.04716 -0.00001 -0.00002 0.00002 -0.00000 2.04716 A1 1.55984 -0.00000 -0.00001 0.00004 0.00003 1.55987 A2 1.87127 0.00000 0.00004 0.00009 0.00013 1.87140 A3 1.91140 -0.00000 -0.00001 -0.00004 -0.00005 1.91135 A4 2.10252 -0.00001 -0.00005 0.00005 0.00000 2.10252 A5 2.26610 0.00001 0.00007 0.00003 0.00010 2.26620 A6 1.78736 -0.00000 -0.00000 0.00009 0.00009 1.78745 A7 1.78765 0.00001 0.00002 0.00001 0.00003 1.78768 A8 1.96258 0.00001 0.00002 -0.00000 0.00002 1.96260 A9 2.00996 -0.00000 -0.00001 -0.00004 -0.00006 2.00990 A10 2.12365 0.00000 -0.00000 -0.00004 -0.00004 2.12362 A11 2.14955 0.00000 0.00001 0.00008 0.00009 2.14965 A12 1.92835 -0.00000 0.00000 -0.00002 -0.00002 1.92834 A13 2.14303 0.00000 -0.00001 0.00003 0.00002 2.14305 A14 2.21180 0.00000 0.00001 -0.00001 -0.00000 2.21179 A15 1.95288 0.00000 0.00004 -0.00009 -0.00005 1.95283 A16 1.91089 0.00000 0.00006 -0.00008 -0.00002 1.91087 A17 1.85397 -0.00000 0.00002 0.00007 0.00009 1.85406 A18 1.92482 -0.00000 -0.00003 -0.00003 -0.00007 1.92475 A19 1.91808 -0.00000 -0.00003 0.00004 0.00001 1.91809 A20 1.90139 -0.00000 -0.00005 0.00010 0.00004 1.90144 A21 1.91809 -0.00000 -0.00002 0.00003 0.00001 1.91809 A22 1.92539 0.00000 0.00004 0.00001 0.00005 1.92545 A23 1.86600 -0.00000 0.00002 -0.00010 -0.00007 1.86593 A24 1.91943 -0.00000 -0.00003 0.00014 0.00011 1.91954 A25 1.90638 -0.00000 -0.00001 -0.00003 -0.00004 1.90634 A26 1.92782 0.00000 0.00000 -0.00006 -0.00006 1.92776 A27 1.93837 0.00000 0.00001 -0.00005 -0.00003 1.93834 A28 1.92827 0.00000 0.00003 -0.00005 -0.00002 1.92825 A29 1.88521 -0.00000 0.00003 0.00006 0.00008 1.88529 A30 1.91053 -0.00000 -0.00004 0.00001 -0.00003 1.91050 A31 1.90819 -0.00000 -0.00005 0.00001 -0.00004 1.90815 A32 1.89246 0.00000 0.00002 0.00002 0.00004 1.89250 A33 1.91396 0.00000 0.00004 0.00001 0.00004 1.91400 A34 1.93145 -0.00000 0.00000 -0.00001 -0.00001 1.93144 A35 1.93001 -0.00000 -0.00001 0.00006 0.00004 1.93005 A36 1.90151 -0.00000 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-0.00021 -0.00013 -0.00167 D116 3.13817 -0.00000 -0.00001 -0.00006 -0.00008 3.13810 D117 -0.00048 -0.00000 -0.00009 0.00015 0.00006 -0.00042 D118 3.14126 -0.00000 -0.00005 0.00015 0.00010 3.14136 D119 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D120 0.00159 0.00000 0.00004 -0.00000 0.00004 0.00163 D121 3.13444 0.00000 0.00008 -0.00021 -0.00012 3.13431 D122 0.00164 0.00000 0.00001 0.00004 0.00005 0.00169 D123 -0.00730 0.00000 0.00004 -0.00021 -0.00017 -0.00747 D124 -3.14009 -0.00000 -0.00003 0.00004 0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.005547 0.000006 NO RMS Displacement 0.001122 0.000004 NO Predicted change in Energy=-1.201237D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003428 7.876351 6.630663 2 9 0 -2.036956 10.798482 2.860150 3 9 0 2.342376 9.517569 -0.057522 4 8 0 1.068981 8.394281 4.422488 5 7 0 1.132081 11.116627 5.112190 6 7 0 2.111466 10.810924 5.991950 7 7 0 2.805033 12.411759 4.556416 8 7 0 -0.505309 7.375170 6.475039 9 7 0 3.789114 4.381461 12.018123 10 6 0 3.087366 11.613562 5.619474 11 6 0 1.570490 12.065848 4.262735 12 6 0 -0.112666 10.386895 5.120435 13 6 0 -0.073612 9.166297 4.164616 14 6 0 -1.362743 8.304483 4.346852 15 6 0 -1.345882 7.084481 3.417801 16 6 0 -1.492141 7.846004 5.774229 17 6 0 -2.215609 7.206595 8.006458 18 6 0 -0.890113 7.013047 7.750697 19 6 0 3.002425 4.830900 11.299220 20 6 0 0.112275 6.461056 8.677599 21 6 0 -0.129456 6.399767 10.053255 22 6 0 0.811977 5.864819 10.914411 23 6 0 2.023718 5.385974 10.409065 24 6 0 2.279681 5.452615 9.037702 25 6 0 1.330054 5.986238 8.183225 26 6 0 0.039079 9.658072 2.727495 27 6 0 1.155377 9.346560 1.957323 28 6 0 1.257376 9.832393 0.665203 29 6 0 0.283292 10.631560 0.093174 30 6 0 -0.835672 10.950594 0.852109 31 6 0 -0.934497 10.461457 2.140598 32 1 0 4.036577 11.629979 6.135337 33 1 0 0.960957 12.462625 3.463450 34 1 0 0.965292 8.014379 5.312983 35 1 0 -2.224546 8.930552 4.105775 36 1 0 -2.763638 6.975601 8.906905 37 1 0 -1.054835 6.791251 10.460794 38 1 0 0.620052 5.822682 11.980314 39 1 0 3.221617 5.084130 8.648140 40 1 0 1.523857 6.035042 7.118891 41 1 0 1.942489 8.735054 2.376234 42 1 0 0.407254 10.991612 -0.920667 43 1 0 -1.633096 11.571795 0.462512 44 1 0 -0.928474 11.056183 4.845624 45 1 0 -0.261499 10.050270 6.145852 46 1 0 -0.448093 6.493581 3.604131 47 1 0 -2.224286 6.458183 3.588123 48 1 0 -1.343063 7.398250 2.372390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867205 0.000000 3 F 8.717972 5.415912 0.000000 4 O 4.661417 4.227048 4.791013 0.000000 5 N 5.468783 3.900731 5.545063 2.809064 0.000000 6 N 5.931426 5.197858 6.190492 3.064335 1.351527 7 N 7.655759 5.378182 5.466151 4.378578 2.187469 8 N 2.552646 5.208880 7.441340 2.780277 4.305450 9 N 9.347599 12.609112 13.202039 9.010855 10.005707 10 C 7.217134 5.876810 6.097252 3.983770 2.080245 11 C 6.639254 4.072730 5.074855 3.709102 1.347144 12 C 4.115838 2.996863 5.796050 2.419490 1.442904 13 C 4.040936 2.867121 4.877176 1.402864 2.481004 14 C 2.844458 2.980751 5.882006 2.434556 3.836410 15 C 3.700946 3.818685 5.621479 2.925155 5.026873 16 C 1.737351 4.183995 7.176836 2.947398 4.245211 17 C 1.721059 6.278380 9.546916 5.004395 5.905266 18 C 2.542808 6.289851 8.814188 4.101565 5.281132 19 C 8.193929 11.498926 12.303500 7.982814 9.015979 20 C 3.987558 7.568037 9.519347 4.770599 5.952016 21 C 4.706819 8.644536 10.865470 6.092608 6.946536 22 C 6.078986 9.865524 11.664819 6.972036 7.832606 23 C 6.763911 10.137576 11.257045 6.767609 7.854443 24 C 6.291230 9.239795 9.962473 5.605300 6.986248 25 C 4.976147 7.926511 9.022472 4.473250 5.982586 26 C 5.259858 2.372352 3.616799 2.351781 3.001468 27 C 6.426296 3.621348 2.344741 2.644115 3.617578 28 C 7.587310 4.074769 1.341146 4.027512 4.630406 29 C 7.818726 3.614909 2.345957 4.936161 5.113341 30 C 6.895058 2.344877 3.602913 4.786445 4.695521 31 C 5.578883 1.358954 4.057161 3.673440 3.678363 32 H 7.993544 6.950255 6.759001 4.712772 3.121931 33 H 6.839700 3.481498 4.793633 4.181250 2.135261 34 H 4.184026 4.772957 5.744411 0.973682 3.113210 35 H 2.844830 2.252983 6.207609 3.351897 4.130223 36 H 2.459701 7.190670 10.625156 6.067258 6.835538 37 H 4.432196 8.648252 11.384587 6.598593 7.217967 38 H 6.779818 10.723604 12.709370 7.995961 8.686723 39 H 7.114626 9.685414 9.809026 5.783344 7.297953 40 H 4.911731 7.314823 8.018657 3.611580 5.477485 41 H 6.580246 4.508647 2.587548 2.250844 3.716734 42 H 8.852129 4.506222 2.581187 5.977736 6.077530 43 H 7.319850 2.551427 4.504960 5.751454 5.428894 44 H 4.195609 2.288505 6.091522 3.354787 2.078605 45 H 3.532583 3.808926 6.748762 2.735409 2.036575 46 H 4.195437 4.648674 5.508078 2.565908 5.113096 47 H 3.446058 4.404910 6.595830 3.910275 5.940462 48 H 4.595464 3.504422 4.896779 3.318575 5.240150 6 7 8 9 10 6 N 0.000000 7 N 2.259307 0.000000 8 N 4.345720 6.325085 0.000000 9 N 8.970354 11.005960 7.624312 0.000000 10 C 1.317326 1.359015 5.621678 9.681861 0.000000 11 C 2.204012 1.315294 5.586205 11.140831 2.084757 12 C 2.426128 3.595992 3.325598 9.943199 3.463229 13 C 3.289150 4.355816 2.955089 9.974611 4.254116 14 C 4.588977 5.855252 2.475479 10.038930 5.689731 15 C 5.697882 6.848826 3.183986 10.374971 6.709219 16 C 4.671631 6.387088 1.298713 8.881492 5.932143 17 C 5.981054 8.012701 2.301910 7.754452 7.296616 18 C 5.150392 7.280359 1.380765 6.857939 6.444159 19 C 8.044974 10.147600 6.484615 1.156588 8.847103 20 C 5.489156 7.723080 2.463389 5.385439 6.689665 21 C 6.401112 8.658551 3.727775 4.825915 7.562408 22 C 7.098116 9.341241 4.870772 3.504550 8.140135 23 C 6.996334 9.177451 5.082267 2.591280 7.928076 24 C 6.165742 8.293829 4.244953 3.508371 7.091820 25 C 5.356294 7.524402 2.866285 4.829982 6.428665 26 C 4.034913 4.310249 4.421774 11.323478 4.634602 27 C 4.397349 4.344202 5.201348 11.524256 4.720512 28 C 5.482812 4.918324 6.549748 12.845666 5.573709 29 C 6.178183 5.426676 7.207924 13.912546 6.274325 30 C 5.926474 5.395519 6.671592 13.755799 6.209470 31 C 4.922695 4.860446 5.338234 12.523751 5.441076 32 H 2.097013 2.149622 6.232778 9.338598 1.080457 33 H 3.231888 2.144243 6.091125 12.103145 3.144990 34 H 3.097639 4.826384 1.980311 8.132094 4.189421 35 H 5.088659 6.133395 3.314876 10.929939 6.140540 36 H 6.853707 8.915642 3.342705 7.703751 8.157949 37 H 6.793659 9.019444 4.065609 5.629938 7.990675 38 H 7.935199 10.163875 5.829641 3.481594 8.948867 39 H 6.409676 8.402969 4.884794 3.488922 7.198911 40 H 4.942097 6.990723 2.515553 5.645191 5.984371 41 H 4.172672 4.360658 4.963990 10.739172 4.484993 42 H 7.121886 6.145291 8.282988 14.917887 7.095299 43 H 6.721261 6.096111 7.418493 14.650371 6.991334 44 H 3.258135 3.982499 4.047705 10.874386 4.127527 45 H 2.496646 4.184084 2.706282 9.111883 3.733075 46 H 5.558099 6.820154 3.003763 9.654545 6.540282 47 H 6.597233 7.853452 3.482820 10.561186 7.675804 48 H 6.056511 6.863814 4.187374 11.334920 6.923952 11 12 13 14 15 11 C 0.000000 12 C 2.527360 0.000000 13 C 3.334681 1.550798 0.000000 14 C 4.770618 2.549032 1.561342 0.000000 15 C 5.833794 3.914808 2.551540 1.533566 0.000000 16 C 5.428758 2.964208 2.519177 1.504777 2.480738 17 C 7.208491 4.781820 4.815426 3.914774 4.671950 18 C 6.614472 4.348051 4.261823 3.671151 4.357387 19 C 10.193479 8.874134 8.897204 8.913804 9.279179 20 C 7.282246 5.302474 5.264969 4.932472 5.493666 21 C 8.277947 6.342726 6.506371 6.141008 6.780691 22 C 9.125398 7.407718 7.565960 7.335816 7.895764 23 C 9.088647 7.585707 7.594918 7.532347 7.944615 24 C 8.187680 6.739096 6.563260 6.588208 6.884111 25 C 7.238073 5.552288 5.313404 5.229070 5.574588 26 C 3.240304 2.506068 1.523109 2.533698 3.003000 27 C 3.589119 3.563076 2.532796 3.624458 3.675090 28 C 4.246010 4.693995 3.802777 4.770122 4.680253 29 C 4.593398 5.048762 4.341776 5.120399 5.127291 30 C 4.320391 4.365674 3.838901 4.415080 4.667967 31 C 3.654107 3.091989 2.552491 3.115042 3.633792 32 H 3.127012 4.448764 5.181421 6.588646 7.550987 33 H 1.080658 2.864773 3.525302 4.844597 5.852181 34 H 4.228910 2.613025 1.930021 2.537187 3.130168 35 H 4.925141 2.758715 2.164614 1.092147 2.157160 36 H 8.140245 5.744731 5.875771 4.952022 5.670287 37 H 8.551587 6.506594 6.800404 6.305947 7.055100 38 H 9.972035 8.272052 8.529130 8.268045 8.875453 39 H 8.408470 7.188981 6.901058 7.063152 7.226334 40 H 6.673112 5.060697 4.591776 4.600764 4.799458 41 H 3.845967 3.805638 2.729276 3.872116 3.823955 42 H 5.419849 6.093515 5.424308 6.172544 6.096020 43 H 4.994872 5.041026 4.682306 5.082963 5.380725 44 H 2.757536 1.090418 2.183170 2.830056 4.241147 45 H 3.311324 1.089471 2.177615 2.738049 4.173015 46 H 5.963103 4.191609 2.756409 2.160460 1.090828 47 H 6.804509 4.716111 3.505941 2.174110 1.092179 48 H 5.817961 4.242361 2.819498 2.172590 1.091487 16 17 18 19 20 16 C 0.000000 17 C 2.432097 0.000000 18 C 2.227707 1.363750 0.000000 19 C 7.734177 6.611663 5.701371 0.000000 20 C 3.594689 2.534818 1.472625 4.228862 0.000000 21 C 4.717899 3.031894 2.501296 3.717856 1.398076 22 C 5.971224 4.407134 3.771554 2.452576 2.418348 23 C 6.316226 5.201834 4.266696 1.434695 2.794170 24 C 5.532197 4.934323 3.760176 2.454252 2.417494 25 C 4.150514 3.753964 2.484061 3.720357 1.397441 26 C 3.861453 6.241860 5.752575 10.274117 6.755000 27 C 4.881577 7.248106 6.572100 10.539157 7.387579 28 C 6.132515 8.535249 7.922415 11.880339 8.767877 29 C 6.571596 8.977470 8.550332 12.908013 9.545403 30 C 5.856339 8.191854 7.943410 12.701330 9.071541 31 C 4.511634 6.829619 6.585341 11.449143 7.735071 32 H 6.709366 7.883987 6.942458 8.600153 6.970008 33 H 5.715819 7.639068 7.176688 11.127000 7.995402 34 H 2.506008 4.245640 3.222987 7.079512 3.802775 35 H 2.120472 4.264673 4.329318 9.791528 5.697431 36 H 3.491126 1.079119 2.201888 6.600787 2.930565 37 H 4.823653 2.746575 2.724142 4.583371 2.156608 38 H 6.860808 5.074222 4.646206 2.668937 3.401953 39 H 6.173072 5.871971 4.629519 2.672152 3.400706 40 H 3.766157 4.017950 2.680098 4.594700 2.145606 41 H 4.912582 7.164174 6.314570 9.797222 6.944635 42 H 7.637028 10.044866 9.628328 13.928924 10.617894 43 H 6.489663 8.735297 8.628548 13.577995 9.831258 44 H 3.388994 5.144601 4.978742 9.790557 6.073087 45 H 2.551739 3.920062 3.492192 8.028214 4.408164 46 H 2.761958 4.797185 4.202290 8.595637 5.104425 47 H 2.690938 4.481281 4.406236 9.456616 5.600205 48 H 3.434417 5.704454 5.411075 10.254894 6.538502 21 22 23 24 25 21 C 0.000000 22 C 1.383494 0.000000 23 C 2.406353 1.397491 0.000000 24 C 2.780717 2.417871 1.396637 0.000000 25 C 2.407942 2.782538 2.407457 1.384441 0.000000 26 C 8.019459 9.056033 9.010890 7.907268 6.701789 27 C 8.710827 9.616126 9.374018 8.158348 7.077015 28 C 10.091667 10.999377 10.737820 9.504016 8.445049 29 C 10.829665 11.836405 11.703114 10.526710 9.387420 30 C 10.289308 11.394287 11.422632 10.341041 9.114848 31 C 8.930596 10.057785 10.142934 9.109856 7.852968 32 H 7.749905 8.153199 7.829684 7.047711 6.585660 33 H 9.020686 9.953395 9.972463 9.052711 8.022225 34 H 5.125976 6.001676 5.830852 4.707843 3.533369 35 H 6.794614 8.060813 8.387088 7.530472 6.158714 36 H 2.929951 4.248404 5.263285 5.269882 4.273272 37 H 1.084285 2.132846 3.384518 3.864729 3.394563 38 H 2.146706 1.083864 2.151700 3.398571 3.866360 39 H 3.864575 3.398797 2.151030 1.083874 2.146615 40 H 3.387766 3.865452 3.390634 2.142971 1.082935 41 H 8.287531 9.078368 8.703408 7.433926 6.453852 42 H 11.907983 12.904142 12.743585 11.547969 10.430061 43 H 10.999689 12.156897 12.270721 11.237796 9.979384 44 H 7.031362 8.173714 8.474584 7.698425 6.476486 45 H 5.348962 6.435021 6.719587 5.996567 4.816666 46 H 6.457672 7.444683 7.324191 6.168311 4.938351 47 H 6.796297 7.952702 8.106814 7.141064 5.828467 48 H 7.839993 8.942132 8.942741 7.831740 6.550201 26 27 28 29 30 26 C 0.000000 27 C 1.391519 0.000000 28 C 2.401600 1.384201 0.000000 29 C 2.819036 2.426274 1.383736 0.000000 30 C 2.439851 2.785444 2.380369 1.389189 0.000000 31 C 1.392022 2.375743 2.716030 2.388282 1.381747 32 H 5.610865 5.565171 6.393563 7.182738 7.218925 33 H 3.042533 3.466422 3.851775 3.894970 3.511868 34 H 3.200679 3.615424 4.999235 5.878875 5.635976 35 H 2.748261 4.026511 4.977413 5.028285 4.073804 36 H 7.296300 8.323270 9.604971 10.016570 9.186804 37 H 8.319810 9.150064 10.514203 11.136701 10.472583 38 H 10.033066 10.637888 12.021469 12.827425 12.339026 39 H 8.130408 8.197847 9.493763 10.611088 10.566698 40 H 5.883475 6.143592 7.492729 8.486913 8.306780 41 H 2.144369 1.081190 2.145032 3.400299 3.866491 42 H 3.901662 3.398339 2.140439 1.082995 2.165475 43 H 3.404210 3.868036 3.379560 2.166332 1.083310 44 H 2.716127 3.950637 4.873554 4.922851 3.995989 45 H 3.453887 4.477335 5.691395 6.104884 5.400368 46 H 3.319613 3.663684 4.763779 5.475821 5.252505 47 H 4.012829 4.735436 5.661336 5.993304 5.440200 48 H 2.672679 3.195370 3.949914 4.277166 3.897159 31 32 33 34 35 31 C 0.000000 32 H 6.483438 0.000000 33 H 3.057345 4.158332 0.000000 34 H 4.434119 4.814729 4.817435 0.000000 35 H 2.805319 7.113908 4.799536 3.531542 0.000000 36 H 7.828146 8.694121 8.579700 5.282070 5.211843 37 H 9.094534 8.248960 9.229882 5.663649 6.806695 38 H 10.988852 8.919703 10.804723 7.026809 8.930787 39 H 9.409412 7.058787 9.296978 4.980024 8.067759 40 H 7.100708 6.211639 7.415722 2.736983 5.613677 41 H 3.363486 5.186199 4.005026 3.177858 4.515940 42 H 3.384184 7.960320 4.657354 6.930636 6.036511 43 H 2.129991 8.020569 4.065503 6.552396 4.538650 44 H 2.769640 5.161815 2.731013 3.613495 2.597207 45 H 4.082164 4.579197 3.809087 2.518638 3.044542 46 H 4.257059 7.273366 6.134713 2.688989 3.057166 47 H 4.448043 8.510828 6.798136 3.945922 2.525980 48 H 3.099014 7.810751 5.669816 3.788827 2.475801 36 37 38 39 40 36 H 0.000000 37 H 2.317015 0.000000 38 H 4.714278 2.460145 0.000000 39 H 6.282348 4.948537 4.291502 0.000000 40 H 4.739647 4.288335 4.949282 2.474919 0.000000 41 H 8.239719 8.838689 10.122703 7.369004 5.473400 42 H 11.079895 12.219590 13.899584 11.592284 9.510462 43 H 9.680439 11.097460 13.068617 11.517922 9.215713 44 H 6.042597 7.052357 8.982832 8.206570 6.032705 45 H 4.830911 5.465282 7.258827 6.561713 4.500706 46 H 5.806334 6.889889 8.470625 6.394948 4.056154 47 H 5.371040 6.979409 8.883862 7.559739 5.166619 48 H 6.700490 8.116268 9.932193 8.097932 5.710240 41 42 43 44 45 41 H 0.000000 42 H 4.280019 0.000000 43 H 4.949165 2.532355 0.000000 44 H 4.441617 5.919329 4.469230 0.000000 45 H 4.560414 7.160241 6.041248 1.774066 0.000000 46 H 3.499544 6.437212 6.087878 4.752832 4.375523 47 H 4.900493 6.914201 6.022290 4.939843 4.826759 48 H 3.547098 5.178811 4.598938 4.435003 4.737300 46 47 48 46 H 0.000000 47 H 1.776618 0.000000 48 H 1.771040 1.771522 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338197 0.0735286 0.0655800 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1023587778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0612522656 Hartrees. 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-44707.chk" B after Tr= -0.001138 0.000409 -0.000477 Rot= 1.000000 -0.000014 -0.000009 0.000028 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827033 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011571 0.000005451 -0.000005404 2 9 0.000008654 -0.000009543 -0.000023226 3 9 -0.000011389 0.000003721 0.000010770 4 8 -0.000015208 0.000015284 -0.000004564 5 7 -0.000002010 0.000045783 -0.000009723 6 7 0.000025945 -0.000031886 0.000054679 7 7 -0.000048568 0.000015817 -0.000037040 8 7 0.000003202 -0.000006054 0.000003983 9 7 0.000022718 -0.000023227 0.000037529 10 6 -0.000032534 -0.000025379 0.000013403 11 6 0.000019173 -0.000005907 -0.000042306 12 6 0.000007171 -0.000003523 -0.000025370 13 6 0.000039932 -0.000005705 -0.000010537 14 6 0.000005275 -0.000031360 0.000009058 15 6 -0.000003886 -0.000001761 -0.000000956 16 6 -0.000005547 0.000011864 0.000015711 17 6 0.000014623 -0.000010624 -0.000011362 18 6 -0.000000251 0.000000896 -0.000023451 19 6 -0.000007457 0.000029842 -0.000036133 20 6 0.000014012 0.000008883 0.000010790 21 6 0.000019715 -0.000003548 -0.000013621 22 6 -0.000005583 0.000004028 -0.000006919 23 6 -0.000022290 -0.000003092 0.000010306 24 6 -0.000017709 0.000003710 -0.000027224 25 6 -0.000000276 -0.000009357 0.000014163 26 6 -0.000018305 0.000001509 -0.000015615 27 6 -0.000011009 0.000005398 0.000007872 28 6 0.000005506 0.000018121 -0.000017821 29 6 -0.000011986 -0.000014338 0.000003781 30 6 0.000010809 -0.000005431 -0.000000412 31 6 0.000000073 0.000021392 0.000003867 32 1 0.000014542 0.000003158 0.000004182 33 1 0.000013335 0.000000040 0.000038586 34 1 -0.000012128 -0.000001492 0.000015374 35 1 0.000005308 0.000000668 0.000004498 36 1 -0.000003515 0.000001353 0.000009822 37 1 -0.000011033 0.000000682 0.000004337 38 1 -0.000001618 -0.000002511 0.000002072 39 1 0.000004236 0.000000805 -0.000000641 40 1 0.000002409 0.000002166 0.000002533 41 1 0.000005116 -0.000005519 0.000000291 42 1 0.000001459 -0.000003789 0.000007929 43 1 0.000005700 0.000000427 0.000002927 44 1 0.000004232 -0.000008380 0.000011506 45 1 0.000001774 0.000001998 0.000001133 46 1 -0.000002353 0.000004917 -0.000000520 47 1 0.000000156 0.000002813 -0.000000139 48 1 0.000001149 0.000001703 0.000011886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054679 RMS 0.000015604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048927 RMS 0.000010290 Search for a local minimum. Step number 259 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 DE= 5.73D-08 DEPred=-1.20D-08 R=-4.77D+00 Trust test=-4.77D+00 RLast= 3.40D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 1 1 ITU= -1 1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00023 0.00230 0.00252 0.00326 0.00357 Eigenvalues --- 0.00601 0.00680 0.00834 0.01251 0.01354 Eigenvalues --- 0.01477 0.01499 0.01640 0.01667 0.01801 Eigenvalues --- 0.01902 0.01935 0.02029 0.02069 0.02109 Eigenvalues --- 0.02154 0.02172 0.02231 0.02264 0.02291 Eigenvalues --- 0.02417 0.02465 0.02526 0.02660 0.02872 Eigenvalues --- 0.03361 0.03718 0.03876 0.04228 0.04376 Eigenvalues --- 0.04584 0.04660 0.04707 0.05282 0.05424 Eigenvalues --- 0.05476 0.05633 0.05914 0.06117 0.07151 Eigenvalues --- 0.07429 0.07694 0.08099 0.09087 0.10765 Eigenvalues --- 0.11303 0.12359 0.12955 0.13407 0.13775 Eigenvalues --- 0.14154 0.14668 0.14918 0.14992 0.15291 Eigenvalues --- 0.15327 0.15688 0.15753 0.15925 0.16248 Eigenvalues --- 0.16904 0.17552 0.18516 0.18879 0.19166 Eigenvalues --- 0.20469 0.20746 0.20829 0.21150 0.22224 Eigenvalues --- 0.22241 0.22314 0.22826 0.22879 0.23514 Eigenvalues --- 0.23850 0.23946 0.24315 0.25133 0.26746 Eigenvalues --- 0.27535 0.27671 0.28661 0.29440 0.30205 Eigenvalues --- 0.30497 0.31210 0.32095 0.32383 0.33105 Eigenvalues --- 0.33651 0.33825 0.34372 0.34710 0.34869 Eigenvalues --- 0.35287 0.35374 0.35519 0.35595 0.35654 Eigenvalues --- 0.35707 0.36049 0.36430 0.36570 0.36686 Eigenvalues --- 0.37309 0.38129 0.38344 0.39429 0.40072 Eigenvalues --- 0.40611 0.40796 0.41711 0.42212 0.42770 Eigenvalues --- 0.43799 0.44866 0.45775 0.46256 0.47081 Eigenvalues --- 0.47946 0.48490 0.48869 0.50325 0.50667 Eigenvalues --- 0.51714 0.52611 0.53124 0.54321 0.56568 Eigenvalues --- 0.61885 0.64113 1.27846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.50951976D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.00114 -0.05379 1.05265 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00073728 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 -0.00000 -0.00000 -0.00000 3.28311 R2 3.25233 0.00001 0.00003 -0.00000 0.00003 3.25236 R3 2.56805 -0.00002 -0.00006 -0.00000 -0.00006 2.56799 R4 2.53440 -0.00002 -0.00003 -0.00000 -0.00003 2.53436 R5 2.65103 -0.00003 -0.00008 0.00000 -0.00008 2.65095 R6 1.83999 0.00002 0.00005 -0.00000 0.00005 1.84004 R7 2.55402 0.00004 0.00013 -0.00000 0.00013 2.55414 R8 2.54573 -0.00001 -0.00003 0.00000 -0.00003 2.54570 R9 2.72669 -0.00001 -0.00004 0.00000 -0.00003 2.72666 R10 2.48938 -0.00001 -0.00002 0.00000 -0.00002 2.48936 R11 2.56817 0.00004 0.00010 -0.00000 0.00010 2.56826 R12 2.48555 -0.00005 -0.00009 0.00000 -0.00008 2.48546 R13 2.45421 -0.00001 -0.00001 0.00000 -0.00001 2.45421 R14 2.60927 -0.00003 -0.00006 0.00000 -0.00006 2.60921 R15 2.18563 0.00005 0.00004 0.00000 0.00004 2.18567 R16 2.04177 0.00001 0.00004 0.00000 0.00004 2.04181 R17 2.04215 -0.00004 -0.00009 0.00000 -0.00009 2.04206 R18 2.93058 -0.00000 0.00000 -0.00000 0.00000 2.93059 R19 2.06059 -0.00001 -0.00002 -0.00000 -0.00002 2.06057 R20 2.05880 0.00000 0.00000 -0.00000 0.00000 2.05881 R21 2.95051 0.00001 0.00006 0.00000 0.00006 2.95057 R22 2.87826 0.00002 0.00002 0.00000 0.00003 2.87829 R23 2.89802 -0.00001 -0.00005 0.00000 -0.00005 2.89797 R24 2.84362 -0.00002 -0.00003 0.00000 -0.00003 2.84359 R25 2.06386 -0.00000 -0.00000 0.00000 -0.00000 2.06386 R26 2.06137 -0.00000 -0.00001 -0.00000 -0.00001 2.06136 R27 2.06392 -0.00000 -0.00001 0.00000 -0.00001 2.06391 R28 2.06261 -0.00001 -0.00003 -0.00000 -0.00003 2.06258 R29 2.57711 -0.00000 -0.00001 -0.00000 -0.00001 2.57710 R30 2.03924 0.00001 0.00002 -0.00000 0.00002 2.03926 R31 2.78286 -0.00001 -0.00000 -0.00000 -0.00000 2.78286 R32 2.71118 0.00001 0.00002 -0.00000 0.00002 2.71120 R33 2.64198 -0.00001 -0.00004 0.00000 -0.00003 2.64195 R34 2.64078 -0.00001 -0.00002 -0.00000 -0.00002 2.64076 R35 2.61443 -0.00001 -0.00002 0.00000 -0.00002 2.61441 R36 2.04900 0.00001 0.00003 0.00000 0.00003 2.04903 R37 2.64087 -0.00000 -0.00001 -0.00000 -0.00001 2.64086 R38 2.04821 0.00000 0.00001 -0.00000 0.00001 2.04821 R39 2.63926 0.00001 0.00003 -0.00000 0.00003 2.63929 R40 2.61621 -0.00002 -0.00005 -0.00000 -0.00005 2.61616 R41 2.04823 0.00000 0.00001 -0.00000 0.00001 2.04824 R42 2.04645 -0.00000 -0.00000 -0.00000 -0.00001 2.04644 R43 2.62959 -0.00001 -0.00001 -0.00000 -0.00001 2.62958 R44 2.63054 0.00001 0.00000 -0.00000 -0.00000 2.63054 R45 2.61576 0.00000 0.00001 0.00000 0.00001 2.61577 R46 2.04315 0.00001 0.00002 0.00000 0.00002 2.04317 R47 2.61488 -0.00002 -0.00004 -0.00000 -0.00004 2.61484 R48 2.62519 -0.00002 -0.00003 -0.00000 -0.00003 2.62515 R49 2.04656 -0.00001 -0.00002 0.00000 -0.00002 2.04654 R50 2.61112 -0.00001 -0.00002 -0.00000 -0.00002 2.61111 R51 2.04716 -0.00000 -0.00001 0.00000 -0.00001 2.04715 A1 1.55987 -0.00002 -0.00004 0.00000 -0.00004 1.55983 A2 1.87140 -0.00002 -0.00010 0.00000 -0.00010 1.87130 A3 1.91135 0.00003 0.00004 0.00000 0.00004 1.91139 A4 2.10252 -0.00001 -0.00004 0.00000 -0.00004 2.10248 A5 2.26620 -0.00002 -0.00004 -0.00000 -0.00005 2.26616 A6 1.78745 -0.00004 -0.00009 -0.00000 -0.00009 1.78736 A7 1.78768 0.00000 -0.00001 -0.00000 -0.00001 1.78767 A8 1.96260 -0.00001 -0.00000 -0.00000 -0.00000 1.96260 A9 2.00990 0.00001 0.00005 0.00000 0.00005 2.00995 A10 2.12362 -0.00000 0.00004 -0.00000 0.00004 2.12365 A11 2.14965 -0.00001 -0.00008 0.00000 -0.00008 2.14957 A12 1.92834 -0.00000 0.00002 -0.00000 0.00002 1.92835 A13 2.14305 0.00000 -0.00003 0.00000 -0.00003 2.14303 A14 2.21179 0.00000 0.00001 0.00000 0.00001 2.21180 A15 1.95283 0.00002 0.00008 -0.00000 0.00008 1.95291 A16 1.91087 -0.00000 0.00006 -0.00000 0.00006 1.91093 A17 1.85406 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-0.03442 0.00000 0.00009 0.00000 0.00009 -0.03433 D79 -0.01263 0.00000 0.00010 0.00000 0.00010 -0.01253 D80 3.10807 0.00000 0.00015 0.00000 0.00015 3.10822 D81 -3.13124 -0.00000 -0.00005 0.00000 -0.00005 -3.13129 D82 0.00509 0.00000 0.00006 0.00000 0.00006 0.00515 D83 0.00947 -0.00000 -0.00010 0.00000 -0.00010 0.00936 D84 -3.13739 0.00000 0.00001 -0.00000 0.00001 -3.13739 D85 0.00667 0.00000 -0.00001 -0.00000 -0.00001 0.00666 D86 3.13845 -0.00000 0.00000 0.00000 0.00001 3.13845 D87 -3.11423 -0.00000 -0.00006 -0.00000 -0.00006 -3.11430 D88 0.01754 -0.00000 -0.00005 -0.00000 -0.00005 0.01749 D89 3.14131 -0.00000 -0.00019 0.00000 -0.00019 3.14112 D90 0.00259 -0.00000 -0.00008 0.00000 -0.00008 0.00251 D91 0.00946 -0.00000 -0.00020 -0.00000 -0.00020 0.00926 D92 -3.12926 -0.00000 -0.00009 -0.00000 -0.00010 -3.12935 D93 3.13877 0.00000 0.00019 -0.00000 0.00018 3.13895 D94 -0.00114 0.00000 0.00008 -0.00000 0.00008 -0.00106 D95 -0.00570 0.00000 0.00008 0.00000 0.00008 -0.00563 D96 3.13758 -0.00000 -0.00003 -0.00000 -0.00003 3.13755 D97 -0.00040 0.00000 0.00002 -0.00000 0.00002 -0.00039 D98 -3.13668 -0.00000 -0.00010 0.00000 -0.00009 -3.13678 D99 3.13949 0.00000 0.00012 -0.00000 0.00012 3.13962 D100 0.00321 0.00000 0.00001 0.00000 0.00001 0.00322 D101 -3.11108 -0.00000 0.00004 0.00000 0.00004 -3.11103 D102 0.01914 0.00000 0.00010 -0.00000 0.00010 0.01924 D103 -0.00125 -0.00000 -0.00008 0.00000 -0.00008 -0.00133 D104 3.12897 -0.00000 -0.00002 -0.00000 -0.00002 3.12895 D105 -0.02403 -0.00001 -0.00021 0.00000 -0.00021 -0.02424 D106 3.10846 0.00000 0.00002 -0.00000 0.00002 3.10848 D107 -3.13333 -0.00001 -0.00008 0.00000 -0.00008 -3.13342 D108 -0.00084 0.00000 0.00015 -0.00000 0.00014 -0.00070 D109 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D110 0.00255 -0.00000 -0.00008 -0.00000 -0.00009 0.00246 D111 0.01226 -0.00000 -0.00007 0.00000 -0.00006 0.01220 D112 -3.12759 -0.00000 -0.00015 0.00000 -0.00015 -3.12774 D113 -3.14152 0.00000 0.00011 -0.00000 0.00011 -3.14142 D114 -0.00175 -0.00000 -0.00002 0.00000 -0.00002 -0.00177 D115 -0.00167 0.00001 0.00019 -0.00000 0.00019 -0.00148 D116 3.13810 0.00000 0.00006 0.00000 0.00007 3.13816 D117 -0.00042 -0.00000 -0.00013 0.00000 -0.00013 -0.00055 D118 3.14136 -0.00000 -0.00014 0.00000 -0.00014 3.14123 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 0.00163 0.00000 -0.00001 -0.00000 -0.00001 0.00162 D121 3.13431 0.00001 0.00019 -0.00000 0.00019 3.13450 D122 0.00169 -0.00000 -0.00004 -0.00000 -0.00004 0.00165 D123 -0.00747 0.00001 0.00020 -0.00000 0.00020 -0.00727 D124 -3.14009 -0.00000 -0.00003 -0.00000 -0.00003 -3.14012 Item Value Threshold Converged? Maximum Force 0.000049 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.003526 0.000006 NO RMS Displacement 0.000737 0.000004 NO Predicted change in Energy=-6.859768D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003772 7.875858 6.630624 2 9 0 -2.037085 10.798568 2.859687 3 9 0 2.342609 9.517444 -0.057249 4 8 0 1.068592 8.394164 4.422538 5 7 0 1.132121 11.116289 5.112678 6 7 0 2.111188 10.810103 5.992725 7 7 0 2.805829 12.410444 4.557053 8 7 0 -0.505512 7.375327 6.474931 9 7 0 3.789775 4.383128 12.018221 10 6 0 3.087538 11.612204 5.620310 11 6 0 1.571231 12.065093 4.263144 12 6 0 -0.112803 10.386889 5.120413 13 6 0 -0.073832 9.166318 4.164555 14 6 0 -1.363120 8.304704 4.346906 15 6 0 -1.346701 7.084818 3.417735 16 6 0 -1.492447 7.846111 5.774239 17 6 0 -2.215774 7.205940 8.006258 18 6 0 -0.890222 7.012846 7.750482 19 6 0 3.003142 4.832214 11.299005 20 6 0 0.112351 6.461147 8.677357 21 6 0 -0.129538 6.399344 10.052942 22 6 0 0.812074 5.864728 10.914094 23 6 0 2.024159 5.386733 10.408789 24 6 0 2.280235 5.453801 9.037450 25 6 0 1.330421 5.987080 8.183008 26 6 0 0.038922 9.658081 2.727419 27 6 0 1.155312 9.346528 1.957407 28 6 0 1.257518 9.832323 0.665282 29 6 0 0.283501 10.631408 0.093073 30 6 0 -0.835485 10.950587 0.851881 31 6 0 -0.934496 10.461557 2.140387 32 1 0 4.036699 11.628254 6.136323 33 1 0 0.961943 12.462330 3.463965 34 1 0 0.964665 8.014310 5.313054 35 1 0 -2.224803 8.931013 4.106032 36 1 0 -2.763725 6.974760 8.906721 37 1 0 -1.055237 6.790126 10.460469 38 1 0 0.620019 5.822184 11.979962 39 1 0 3.222459 5.085996 8.647928 40 1 0 1.524359 6.036287 7.118720 41 1 0 1.942342 8.734960 2.376410 42 1 0 0.407602 10.991373 -0.920770 43 1 0 -1.632805 11.571843 0.462178 44 1 0 -0.928393 11.056388 4.845508 45 1 0 -0.262006 10.050230 6.145767 46 1 0 -0.449005 6.493717 3.603842 47 1 0 -2.225224 6.458708 3.588118 48 1 0 -1.343977 7.398750 2.372389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867924 0.000000 3 F 8.718156 5.415858 0.000000 4 O 4.661376 4.227161 4.790967 0.000000 5 N 5.469018 3.901382 5.545244 2.808966 0.000000 6 N 5.931232 5.198483 6.190857 3.064189 1.351594 7 N 7.655953 5.378942 5.465877 4.377967 2.187431 8 N 2.552661 5.209058 7.441091 2.779955 4.304924 9 N 9.347601 12.609081 13.201230 9.010419 10.004255 10 C 7.216998 5.877483 6.097345 3.983287 2.080211 11 C 6.639676 4.073539 5.074578 3.708607 1.347127 12 C 4.116274 2.997203 5.795962 2.419437 1.442886 13 C 4.041204 2.867278 4.877101 1.402822 2.481057 14 C 2.844471 2.980840 5.882155 2.434532 3.836358 15 C 3.700578 3.818375 5.621761 2.925347 5.026942 16 C 1.737349 4.184285 7.176856 2.947266 4.245007 17 C 1.721076 6.279021 9.546835 5.004197 5.905256 18 C 2.542827 6.290220 8.813902 4.101244 5.280732 19 C 8.193935 11.498842 12.302528 7.982217 9.014487 20 C 3.987574 7.568261 9.518841 4.770161 5.951236 21 C 4.706759 8.644931 10.865083 6.092313 6.946047 22 C 6.078934 9.865797 11.664272 6.971668 7.831842 23 C 6.763902 10.137584 11.256204 6.767049 7.853174 24 C 6.291256 9.239619 9.961458 5.604573 6.984682 25 C 4.976205 7.926428 9.021631 4.472555 5.981224 26 C 5.260163 2.372343 3.616784 2.351836 3.001819 27 C 6.426492 3.621316 2.344723 2.644123 3.617779 28 C 7.587598 4.074733 1.341128 4.027526 4.630725 29 C 7.819130 3.614861 2.345941 4.936182 5.113873 30 C 6.895599 2.344832 3.602874 4.786480 4.696096 31 C 5.579424 1.358923 4.057138 3.673512 3.678871 32 H 7.993312 6.950941 6.759127 4.712330 3.121944 33 H 6.840347 3.482446 4.793490 4.180933 2.135190 34 H 4.183736 4.773008 5.744415 0.973709 3.112951 35 H 2.844944 2.253082 6.207904 3.351840 4.130098 36 H 2.459719 7.191393 10.625095 6.067063 6.835542 37 H 4.432078 8.648903 11.384464 6.598500 7.217970 38 H 6.779739 10.723993 12.708923 7.995684 8.686161 39 H 7.114689 9.685041 9.807751 5.782477 7.296022 40 H 4.911846 7.314545 8.017638 3.610639 5.475809 41 H 6.580306 4.508644 2.587507 2.250826 3.716765 42 H 8.852540 4.506165 2.581160 5.977737 6.078077 43 H 7.320490 2.551362 4.504917 5.751490 5.429502 44 H 4.196380 2.288920 6.091374 3.354741 2.078626 45 H 3.532741 3.809100 6.748725 2.735428 2.036503 46 H 4.195064 4.648388 5.508141 2.566138 5.113191 47 H 3.445474 4.404588 6.596186 3.910432 5.940464 48 H 4.595118 3.503801 4.897237 3.318802 5.240261 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344804 6.324210 0.000000 9 N 8.968292 11.003408 7.624356 0.000000 10 C 1.317315 1.359067 5.620632 9.679150 0.000000 11 C 2.204088 1.315250 5.585585 11.138929 2.084753 12 C 2.426143 3.595909 3.325424 9.942586 3.463159 13 C 3.289156 4.355555 2.954967 9.974289 4.253920 14 C 4.588743 5.855032 2.475424 10.038932 5.689417 15 C 5.697834 6.848638 3.184092 10.375494 6.709026 16 C 4.671099 6.386693 1.298710 8.881522 5.931560 17 C 5.980544 8.012514 2.301881 7.754401 7.296097 18 C 5.149498 7.279618 1.380734 6.857943 6.443159 19 C 8.042845 10.145069 6.484580 1.156607 8.844375 20 C 5.487806 7.721778 2.463364 5.385442 6.688098 21 C 6.400079 8.657627 3.727743 4.825812 7.561198 22 C 7.096781 9.339884 4.870740 3.504417 8.138511 23 C 6.994436 9.175311 5.082222 2.591311 7.925704 24 C 6.163514 8.291266 4.244898 3.508567 7.089042 25 C 5.354296 7.522233 2.866253 4.830108 6.426266 26 C 4.035302 4.310318 4.421676 11.323119 4.634811 27 C 4.397674 4.343956 5.201152 11.523702 4.720555 28 C 5.483289 4.918319 6.549589 12.845049 5.573980 29 C 6.178857 5.427175 7.207823 13.912014 6.274945 30 C 5.927132 5.396170 6.671585 13.755424 6.210134 31 C 4.923229 4.860912 5.338269 12.523484 5.441563 32 H 2.097042 2.149641 6.231671 9.335393 1.080478 33 H 3.231910 2.144166 6.090725 12.101464 3.144947 34 H 3.097245 4.825704 1.979817 8.131789 4.188775 35 H 5.088360 6.133280 3.314785 10.929828 6.140260 36 H 6.853174 8.915503 3.342691 7.703658 8.157429 37 H 6.793173 9.019209 4.065609 5.629775 7.990128 38 H 7.934099 10.162800 5.829618 3.481335 8.947522 39 H 6.407061 8.399784 4.884744 3.489233 7.195558 40 H 4.939793 6.988146 2.515526 5.645365 5.981606 41 H 4.172824 4.360046 4.963714 10.738527 4.484740 42 H 7.122604 6.145877 8.282871 14.917288 7.096000 43 H 6.721955 6.096944 7.418540 14.650055 6.992109 44 H 3.258192 3.982598 4.047722 10.873882 4.127584 45 H 2.496573 4.184045 2.706058 9.111459 3.733003 46 H 5.558106 6.819840 3.003928 9.655238 6.540045 47 H 6.597063 7.853248 3.483000 10.561954 7.675530 48 H 6.056594 6.863725 4.187412 11.335407 6.923909 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334493 1.550799 0.000000 14 C 4.770530 2.548942 1.561376 0.000000 15 C 5.833711 3.914753 2.551583 1.533541 0.000000 16 C 5.428566 2.964196 2.519225 1.504763 2.480709 17 C 7.208584 4.782158 4.815567 3.914737 4.671670 18 C 6.614036 4.348081 4.261784 3.671085 4.357321 19 C 10.191577 8.873473 8.896775 8.913704 9.279536 20 C 7.281333 5.302263 5.264788 4.932395 5.493762 21 C 8.277384 6.342763 6.506332 6.140926 6.780659 22 C 9.124471 7.407569 7.565818 7.335729 7.895842 23 C 9.087055 7.585188 7.594556 7.532240 7.944874 24 C 8.185711 6.738336 6.562738 6.588087 6.884481 25 C 7.236405 5.551640 5.312951 5.228980 5.574930 26 C 3.240390 2.506114 1.523123 2.533790 3.003027 27 C 3.588873 3.563015 2.532740 3.624582 3.675317 28 C 4.245973 4.693987 3.802758 4.770295 4.680464 29 C 4.593822 5.048861 4.341791 5.120548 5.127304 30 C 4.321009 4.365821 3.838950 4.415234 4.667881 31 C 3.654599 3.092137 2.552576 3.115199 3.633717 32 H 3.127005 4.448756 5.181261 6.588327 7.550797 33 H 1.080609 2.864673 3.525244 4.844724 5.852316 34 H 4.228365 2.612887 1.929935 2.536997 3.130272 35 H 4.925141 2.758458 2.164595 1.092145 2.157139 36 H 8.140401 5.745097 5.875932 4.952005 5.670011 37 H 8.551634 6.507003 6.800587 6.305902 7.054920 38 H 9.971358 8.272060 8.529083 8.267968 8.875470 39 H 8.405990 7.187962 6.900377 7.063031 7.226855 40 H 6.671058 5.059770 4.591122 4.600675 4.799968 41 H 3.845422 3.805528 2.729192 3.872215 3.824281 42 H 5.420321 6.093613 5.424310 6.172687 6.096014 43 H 4.995647 5.041198 4.682365 5.083113 5.380573 44 H 2.757672 1.090408 2.183194 2.830081 4.241095 45 H 3.311298 1.089473 2.177593 2.737739 4.172816 46 H 5.962907 4.191636 2.756439 2.160423 1.090823 47 H 6.804431 4.716022 3.505984 2.174094 1.092176 48 H 5.817916 4.242217 2.819472 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611645 5.701356 0.000000 20 C 3.594662 2.534809 1.472624 4.228846 0.000000 21 C 4.717834 3.031814 2.501269 3.717829 1.398058 22 C 5.971165 4.407065 3.771528 2.452554 2.418330 23 C 6.316179 5.201798 4.266668 1.434707 2.794142 24 C 5.532163 4.934313 3.760147 2.454302 2.417464 25 C 4.150512 3.753980 2.484055 3.720369 1.397431 26 C 3.861533 6.242019 5.752542 10.273640 6.754816 27 C 4.881606 7.248099 6.571909 10.538452 7.387213 28 C 6.132600 8.535314 7.922266 11.879578 8.767530 29 C 6.571721 8.977679 8.550295 12.907363 9.545172 30 C 5.856532 8.192234 7.943519 12.700864 9.071468 31 C 4.511845 6.830020 6.585495 11.448790 7.735060 32 H 6.708738 7.883334 6.941329 8.596959 6.968239 33 H 5.715844 7.639369 7.176463 11.125332 7.994714 34 H 2.505670 4.245233 3.222513 7.079035 3.802274 35 H 2.120441 4.264707 4.329259 9.791345 5.697327 36 H 3.491109 1.079132 2.201897 6.600779 2.930566 37 H 4.823589 2.746434 2.724126 4.583340 2.156613 38 H 6.860743 5.074133 4.646182 2.668898 3.401941 39 H 6.173060 5.871992 4.629504 2.672212 3.400688 40 H 3.766194 4.018011 2.680110 4.594712 2.145605 41 H 4.912542 7.164009 6.314249 9.796399 6.944135 42 H 7.637147 10.045071 9.628273 13.928208 10.617635 43 H 6.489897 8.735795 8.628746 13.577608 9.831274 44 H 3.389185 5.145255 4.979012 9.790043 6.073093 45 H 2.551501 3.920284 3.492201 8.027749 4.408016 46 H 2.761950 4.796875 4.202237 8.596130 5.104580 47 H 2.690906 4.480894 4.406197 9.457224 5.600412 48 H 3.434350 5.704182 5.410979 10.255195 6.538548 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417882 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019417 9.055879 9.010495 7.906703 6.701319 27 C 8.710592 9.615767 9.373405 8.157560 7.076345 28 C 10.091454 10.999017 10.737175 9.503189 8.444372 29 C 10.829588 11.836179 11.702585 10.525990 9.386846 30 C 10.289397 11.394233 11.422281 10.340499 9.114438 31 C 8.930738 10.057797 10.142680 9.109424 7.852647 32 H 7.748480 8.151291 7.826932 7.044543 6.582986 33 H 9.020296 9.952649 9.971105 9.051028 8.020848 34 H 5.125616 6.001303 5.830369 4.707235 3.532715 35 H 6.794500 8.060672 8.386915 7.530289 6.158579 36 H 2.929824 4.248300 5.263257 5.269909 4.273325 37 H 1.084300 2.132835 3.384504 3.864728 3.394566 38 H 2.146708 1.083868 2.151700 3.398588 3.866357 39 H 3.864562 3.398808 2.151046 1.083880 2.146605 40 H 3.387749 3.865442 3.390615 2.142933 1.082932 41 H 8.287155 9.077873 8.702667 7.433009 6.453051 42 H 11.907881 12.903879 12.743004 11.547191 10.429445 43 H 10.999878 12.156938 12.270454 11.237331 9.979053 44 H 7.031614 8.173756 8.474234 7.697835 6.476035 45 H 5.349069 6.434984 6.719234 5.995998 4.816157 46 H 6.457698 7.444846 7.324565 6.168815 4.938806 47 H 6.796277 7.952856 8.107277 7.141724 5.829070 48 H 7.839934 8.942176 8.942945 7.832036 6.550459 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401613 1.384208 0.000000 29 C 2.819036 2.426255 1.383716 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611099 5.565250 6.393864 7.183389 7.219608 33 H 3.042742 3.466313 3.851873 3.895571 3.512705 34 H 3.200702 3.615455 4.999272 5.878894 5.635985 35 H 2.748392 4.026713 4.977719 5.028596 4.074111 36 H 7.296493 8.323286 9.605070 10.016838 9.187260 37 H 8.320001 9.150070 10.514252 11.136902 10.472950 38 H 10.033012 10.637629 12.021215 12.827316 12.339092 39 H 8.129655 8.196847 9.492695 10.610119 10.565921 40 H 5.882809 6.142723 7.491860 8.486141 8.306171 41 H 2.144380 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404184 3.867988 3.379518 2.166306 1.083303 44 H 2.716112 3.950516 4.873483 4.922900 3.996108 45 H 3.453903 4.477314 5.691410 6.104954 5.400440 46 H 3.319547 3.663756 4.763785 5.475633 5.252271 47 H 4.012873 4.735689 5.661603 5.993369 5.440161 48 H 2.672645 3.195699 3.950224 4.277154 3.896929 31 32 33 34 35 31 C 0.000000 32 H 6.483939 0.000000 33 H 3.058011 4.158281 0.000000 34 H 4.434146 4.814121 4.817055 0.000000 35 H 2.805570 7.113621 4.799771 3.531282 0.000000 36 H 7.828608 8.693439 8.580070 5.281666 5.211906 37 H 9.094930 8.248245 9.230058 5.663436 6.806625 38 H 10.988974 8.918087 10.804196 7.026511 8.930655 39 H 9.408774 7.054948 9.294821 4.979362 8.067567 40 H 7.100197 6.208628 7.414012 2.736104 5.613550 41 H 3.363486 5.185984 4.004653 3.177902 4.516096 42 H 3.384171 7.961063 4.657994 6.930641 6.036836 43 H 2.129966 8.021370 4.066498 6.552396 4.538956 44 H 2.769755 5.161916 2.731063 3.613379 2.597061 45 H 4.082218 4.579205 3.808981 2.518552 3.043968 46 H 4.256896 7.273134 6.134711 2.689252 3.057134 47 H 4.448001 8.510537 6.798303 3.945972 2.525971 48 H 3.098756 7.810735 5.669978 3.788965 2.475722 36 37 38 39 40 36 H 0.000000 37 H 2.316712 0.000000 38 H 4.714124 2.460133 0.000000 39 H 6.282420 4.948541 4.291517 0.000000 40 H 4.739761 4.288342 4.949277 2.474889 0.000000 41 H 8.239558 8.838544 10.122302 7.367874 5.472390 42 H 11.080166 12.219778 13.899444 11.591242 9.509650 43 H 9.681036 11.097938 13.068785 11.517217 9.215184 44 H 6.043308 7.053004 8.983034 8.205703 6.031990 45 H 4.831146 5.465725 7.258938 6.560940 4.499942 46 H 5.806019 6.889754 8.470724 6.395634 4.056819 47 H 5.370645 6.979106 8.883896 7.560639 5.167491 48 H 6.700219 8.116085 9.932185 8.098368 5.710632 41 42 43 44 45 41 H 0.000000 42 H 4.279980 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441463 5.919381 4.469393 0.000000 45 H 4.560388 7.160313 6.041323 1.774006 0.000000 46 H 3.499757 6.436987 6.087594 4.752844 4.375516 47 H 4.900833 6.914254 6.022177 4.939784 4.826472 48 H 3.547586 5.178791 4.598590 4.434788 4.737023 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338056 0.0735400 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1355805048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0944739153 Hartrees. 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-44707.chk" B after Tr= 0.000672 -0.000260 0.000301 Rot= 1.000000 0.000009 0.000006 -0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827039 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000211 -0.000000225 2 9 -0.000000095 -0.000000175 -0.000000193 3 9 0.000000243 0.000000396 0.000000270 4 8 0.000000113 0.000000182 -0.000000149 5 7 -0.000000093 0.000000349 -0.000000012 6 7 0.000000001 0.000000199 0.000000337 7 7 -0.000000306 0.000000399 0.000000276 8 7 0.000000023 -0.000000176 -0.000000293 9 7 -0.000000413 0.000000257 -0.000000055 10 6 -0.000000378 -0.000000015 0.000000383 11 6 -0.000000254 -0.000000100 0.000000183 12 6 -0.000000188 -0.000000196 -0.000000026 13 6 0.000000406 -0.000000045 0.000000187 14 6 -0.000000023 -0.000000195 -0.000000080 15 6 0.000000146 -0.000000154 -0.000000133 16 6 -0.000000057 -0.000000195 -0.000000133 17 6 -0.000000161 -0.000000307 -0.000000435 18 6 -0.000000127 -0.000000034 -0.000000033 19 6 -0.000000134 0.000000094 0.000000140 20 6 -0.000000161 0.000000004 0.000000089 21 6 -0.000000219 -0.000000294 0.000000048 22 6 -0.000000017 -0.000000225 -0.000000045 23 6 -0.000000079 -0.000000043 0.000000213 24 6 0.000000114 -0.000000018 0.000000284 25 6 0.000000161 0.000000021 -0.000000190 26 6 0.000000331 -0.000000021 0.000000001 27 6 0.000000228 0.000000147 -0.000000025 28 6 0.000000186 0.000000084 0.000000233 29 6 0.000000343 0.000000086 0.000000072 30 6 0.000000265 0.000000062 -0.000000092 31 6 -0.000000029 0.000000037 0.000000011 32 1 -0.000000356 0.000000341 0.000000330 33 1 -0.000000138 0.000000196 0.000000290 34 1 -0.000000042 0.000000114 0.000000098 35 1 0.000000110 -0.000000150 -0.000000221 36 1 -0.000000124 -0.000000451 -0.000000247 37 1 -0.000000258 -0.000000228 -0.000000206 38 1 -0.000000275 -0.000000161 -0.000000155 39 1 0.000000018 0.000000186 0.000000120 40 1 0.000000072 0.000000022 -0.000000015 41 1 0.000000090 0.000000325 0.000000064 42 1 0.000000304 0.000000183 0.000000094 43 1 0.000000113 0.000000032 -0.000000098 44 1 -0.000000328 0.000000091 -0.000000095 45 1 -0.000000121 -0.000000084 0.000000032 46 1 0.000000358 -0.000000054 -0.000000140 47 1 0.000000381 -0.000000175 -0.000000302 48 1 0.000000360 -0.000000100 -0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000451 RMS 0.000000202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000077 Search for a local minimum. Step number 260 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 DE= -6.84D-08 DEPred=-6.86D-08 R= 9.98D-01 Trust test= 9.98D-01 RLast= 2.65D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 1 ITU= 1 -1 1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00040 0.00217 0.00276 0.00310 0.00361 Eigenvalues --- 0.00538 0.00731 0.00826 0.01065 0.01272 Eigenvalues --- 0.01314 0.01521 0.01608 0.01682 0.01792 Eigenvalues --- 0.01909 0.01948 0.01958 0.02039 0.02098 Eigenvalues --- 0.02114 0.02157 0.02181 0.02214 0.02291 Eigenvalues --- 0.02318 0.02489 0.02612 0.02654 0.02838 Eigenvalues --- 0.02946 0.03278 0.03455 0.03803 0.04410 Eigenvalues --- 0.04501 0.04647 0.04766 0.04993 0.05358 Eigenvalues --- 0.05406 0.05554 0.05914 0.06329 0.06431 Eigenvalues --- 0.07271 0.07764 0.08078 0.08806 0.10367 Eigenvalues --- 0.11405 0.11840 0.12562 0.13237 0.13770 Eigenvalues --- 0.14237 0.14439 0.14593 0.14807 0.15053 Eigenvalues --- 0.15295 0.15512 0.15746 0.15830 0.16148 Eigenvalues --- 0.16762 0.16994 0.17729 0.18310 0.18857 Eigenvalues --- 0.20030 0.20520 0.21086 0.21182 0.22096 Eigenvalues --- 0.22106 0.22284 0.22607 0.22817 0.23071 Eigenvalues --- 0.23844 0.24130 0.24460 0.25173 0.25996 Eigenvalues --- 0.26536 0.27630 0.28142 0.28580 0.30086 Eigenvalues --- 0.30389 0.30633 0.31761 0.32590 0.33450 Eigenvalues --- 0.33678 0.34017 0.34610 0.34669 0.34756 Eigenvalues --- 0.35003 0.35298 0.35459 0.35532 0.35590 Eigenvalues --- 0.35751 0.35928 0.36209 0.36475 0.36837 Eigenvalues --- 0.37543 0.37806 0.38301 0.38995 0.39522 Eigenvalues --- 0.40324 0.41189 0.42663 0.42738 0.43647 Eigenvalues --- 0.44257 0.45214 0.45852 0.46331 0.47587 Eigenvalues --- 0.47920 0.48079 0.49048 0.49944 0.50610 Eigenvalues --- 0.52407 0.52795 0.54623 0.55822 0.57505 Eigenvalues --- 0.62251 0.63317 1.27978 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-4.83171765D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.97156 0.00972 0.01872 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 -0.00000 -0.00000 0.00000 0.00000 3.28311 R2 3.25236 -0.00000 -0.00000 -0.00000 -0.00001 3.25236 R3 2.56799 0.00000 0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 -0.00000 0.00000 0.00000 0.00000 2.53437 R5 2.65095 -0.00000 0.00000 -0.00000 0.00000 2.65095 R6 1.84004 0.00000 -0.00000 0.00000 0.00000 1.84004 R7 2.55414 0.00000 -0.00000 0.00000 -0.00000 2.55414 R8 2.54570 -0.00000 0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 0.00000 0.00000 0.00000 0.00000 2.72666 R10 2.48936 -0.00000 0.00000 -0.00001 -0.00001 2.48936 R11 2.56826 0.00000 -0.00000 0.00001 0.00001 2.56827 R12 2.48546 -0.00000 0.00000 0.00000 0.00000 2.48546 R13 2.45421 -0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 -0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R18 2.93059 0.00000 0.00000 0.00000 0.00000 2.93059 R19 2.06057 0.00000 -0.00000 0.00000 0.00000 2.06058 R20 2.05881 0.00000 -0.00000 0.00000 0.00000 2.05881 R21 2.95057 0.00000 0.00000 0.00000 0.00000 2.95057 R22 2.87829 0.00000 0.00000 0.00000 0.00000 2.87829 R23 2.89797 0.00000 0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 -0.00000 0.00000 -0.00000 -0.00000 2.84359 R25 2.06386 -0.00000 0.00000 -0.00000 -0.00000 2.06385 R26 2.06136 0.00000 -0.00000 0.00000 0.00000 2.06136 R27 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 0.00000 -0.00000 0.00000 2.06258 R29 2.57710 0.00000 -0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 0.00000 -0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 0.00000 -0.00000 0.00000 0.00000 2.78286 R32 2.71120 -0.00000 -0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 0.00000 -0.00000 0.00000 0.00000 2.64076 R35 2.61441 -0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 -0.00000 0.00000 0.00000 2.04903 R37 2.64086 -0.00000 -0.00000 0.00000 0.00000 2.64086 R38 2.04821 -0.00000 -0.00000 0.00000 0.00000 2.04821 R39 2.63929 -0.00000 -0.00000 0.00000 -0.00000 2.63929 R40 2.61616 0.00000 0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 -0.00000 -0.00000 -0.00000 -0.00000 2.04823 R42 2.04644 0.00000 -0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 -0.00000 -0.00000 -0.00000 -0.00000 2.62957 R44 2.63054 0.00000 0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 -0.00000 -0.00000 0.00000 0.00000 2.61577 R46 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 -0.00000 -0.00000 0.00000 0.00000 2.61484 R48 2.62515 -0.00000 -0.00000 0.00000 0.00000 2.62515 R49 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 0.00000 0.00000 -0.00000 -0.00000 2.61110 R51 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 -0.00000 0.00000 -0.00000 0.00000 1.55983 A2 1.87130 -0.00000 0.00000 0.00001 0.00001 1.87130 A3 1.91139 -0.00000 -0.00000 0.00000 0.00000 1.91139 A4 2.10248 -0.00000 0.00000 -0.00000 0.00000 2.10248 A5 2.26616 0.00000 -0.00000 -0.00000 -0.00000 2.26615 A6 1.78736 -0.00000 0.00000 0.00000 0.00000 1.78736 A7 1.78767 -0.00000 -0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 -0.00000 -0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 0.00000 -0.00000 0.00000 -0.00000 2.00995 A10 2.12365 0.00000 -0.00000 0.00001 0.00001 2.12366 A11 2.14957 -0.00000 0.00000 -0.00001 -0.00001 2.14956 A12 1.92835 0.00000 -0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 0.00000 0.00000 0.00000 0.00000 2.14303 A14 2.21180 -0.00000 -0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 0.00000 -0.00000 -0.00000 -0.00000 1.95291 A16 1.91093 -0.00000 -0.00000 0.00000 0.00000 1.91094 A17 1.85398 -0.00000 0.00000 -0.00000 -0.00000 1.85398 A18 1.92479 0.00000 0.00000 -0.00000 -0.00000 1.92479 A19 1.91805 -0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.90135 0.00000 0.00000 0.00000 0.00000 1.90136 A21 1.91807 -0.00000 0.00000 0.00001 0.00001 1.91808 A22 1.92542 0.00000 -0.00000 -0.00000 -0.00000 1.92542 A23 1.86601 -0.00000 -0.00000 0.00000 0.00000 1.86601 A24 1.91940 0.00000 0.00000 -0.00001 -0.00000 1.91940 A25 1.90637 0.00000 -0.00000 -0.00001 -0.00001 1.90637 A26 1.92782 -0.00000 -0.00000 0.00001 0.00001 1.92783 A27 1.93838 0.00000 -0.00000 -0.00000 -0.00000 1.93838 A28 1.92829 0.00000 -0.00000 -0.00000 -0.00000 1.92828 A29 1.88523 -0.00000 0.00000 -0.00000 -0.00000 1.88523 A30 1.91051 -0.00000 0.00000 -0.00001 -0.00001 1.91050 A31 1.90815 0.00000 0.00000 0.00001 0.00001 1.90816 A32 1.89248 0.00000 -0.00000 0.00000 0.00000 1.89248 A33 1.91399 0.00000 -0.00000 -0.00000 -0.00000 1.91398 A34 1.93145 0.00000 -0.00000 0.00000 0.00000 1.93145 A35 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A36 1.90149 -0.00000 -0.00000 -0.00000 -0.00000 1.90149 A37 1.89358 -0.00000 -0.00000 -0.00000 -0.00000 1.89358 A38 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A39 1.98376 0.00000 -0.00000 0.00000 0.00000 1.98376 A40 2.13780 -0.00000 -0.00000 -0.00000 -0.00001 2.13780 A41 2.16148 -0.00000 0.00000 0.00000 0.00000 2.16149 A42 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A43 2.11514 0.00000 -0.00000 0.00000 0.00000 2.11514 A44 2.23918 -0.00000 0.00000 -0.00000 -0.00000 2.23918 A45 1.98988 -0.00000 0.00000 0.00000 0.00000 1.98988 A46 2.08302 0.00000 -0.00000 -0.00000 -0.00000 2.08302 A47 2.21023 -0.00000 0.00000 0.00000 0.00000 2.21023 A48 2.11537 -0.00000 0.00000 -0.00000 0.00000 2.11537 A49 2.09193 0.00000 0.00000 -0.00000 0.00000 2.09193 A50 2.07588 -0.00000 -0.00000 0.00000 -0.00000 2.07588 A51 2.10804 -0.00000 0.00000 -0.00000 -0.00000 2.10804 A52 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A53 2.07874 0.00000 -0.00000 0.00000 0.00000 2.07874 A54 2.09142 0.00000 0.00000 -0.00000 -0.00000 2.09142 A55 2.10213 -0.00000 -0.00000 0.00000 0.00000 2.10213 A56 2.08960 -0.00000 0.00000 -0.00000 -0.00000 2.08959 A57 2.09402 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A58 2.09750 0.00000 -0.00000 0.00000 0.00000 2.09750 A59 2.09166 0.00000 -0.00000 0.00000 0.00000 2.09166 A60 2.09290 -0.00000 0.00000 -0.00000 0.00000 2.09290 A61 2.08973 0.00000 -0.00000 -0.00000 -0.00000 2.08973 A62 2.10055 -0.00000 -0.00000 0.00000 0.00000 2.10055 A63 2.10640 -0.00000 0.00000 0.00000 0.00000 2.10640 A64 2.08099 0.00000 0.00000 -0.00000 -0.00000 2.08099 A65 2.09578 0.00000 -0.00000 0.00000 0.00000 2.09578 A66 2.10508 -0.00000 0.00000 -0.00000 -0.00000 2.10508 A67 2.13234 0.00000 -0.00000 0.00000 0.00000 2.13234 A68 2.04530 -0.00000 -0.00000 -0.00000 -0.00000 2.04530 A69 2.09118 0.00000 -0.00000 0.00000 0.00000 2.09118 A70 2.09001 -0.00000 -0.00000 0.00000 0.00000 2.09001 A71 2.10194 -0.00000 0.00000 -0.00000 -0.00000 2.10194 A72 2.07174 -0.00000 0.00000 0.00000 0.00000 2.07174 A73 2.07411 -0.00000 -0.00000 0.00000 -0.00000 2.07411 A74 2.13734 0.00000 0.00000 -0.00000 -0.00000 2.13734 A75 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 A76 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A77 2.12621 0.00000 -0.00000 0.00000 0.00000 2.12621 A78 2.07805 -0.00000 -0.00000 0.00000 0.00000 2.07805 A79 2.12719 -0.00000 -0.00000 -0.00000 -0.00000 2.12719 A80 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A81 2.07980 0.00000 -0.00000 0.00000 0.00000 2.07980 A82 2.05327 -0.00000 0.00000 -0.00000 -0.00000 2.05326 A83 2.15009 -0.00000 0.00000 0.00000 0.00000 2.15009 A84 3.13950 -0.00000 0.00000 -0.00000 0.00000 3.13950 A85 3.14453 -0.00000 -0.00000 0.00001 0.00001 3.14454 D1 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D2 3.12334 -0.00000 0.00000 0.00000 0.00001 3.12334 D3 0.00786 0.00000 -0.00000 -0.00000 -0.00000 0.00785 D4 -3.11157 0.00000 0.00000 -0.00000 0.00000 -3.11157 D5 1.15829 -0.00000 -0.00000 -0.00002 -0.00002 1.15827 D6 -0.96100 -0.00000 -0.00000 -0.00001 -0.00002 -0.96101 D7 -3.05786 0.00000 -0.00000 -0.00002 -0.00002 -3.05788 D8 0.00897 -0.00000 -0.00000 0.00000 -0.00000 0.00897 D9 3.07335 -0.00000 0.00000 0.00000 0.00000 3.07335 D10 -0.01112 -0.00000 0.00000 -0.00001 -0.00000 -0.01112 D11 3.13154 0.00000 -0.00000 0.00001 0.00001 3.13155 D12 -3.06601 -0.00000 -0.00000 -0.00001 -0.00001 -3.06602 D13 0.07665 0.00000 -0.00001 0.00001 0.00000 0.07665 D14 -1.59053 0.00000 -0.00000 0.00003 0.00002 -1.59050 D15 2.55319 0.00000 0.00000 0.00002 0.00002 2.55322 D16 0.50264 0.00000 -0.00000 0.00002 0.00002 0.50266 D17 1.45623 0.00000 0.00000 0.00003 0.00003 1.45626 D18 -0.68323 0.00000 0.00000 0.00003 0.00003 -0.68320 D19 -2.73379 0.00000 0.00000 0.00003 0.00003 -2.73376 D20 -0.00429 0.00000 -0.00000 0.00001 0.00001 -0.00429 D21 3.13073 -0.00000 0.00000 -0.00000 -0.00000 3.13073 D22 -0.00208 -0.00000 0.00000 -0.00001 -0.00001 -0.00209 D23 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D24 0.00781 0.00000 -0.00000 0.00001 0.00001 0.00782 D25 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0.00000 -0.00148 D116 3.13816 -0.00000 -0.00000 -0.00000 -0.00000 3.13816 D117 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D118 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14122 D119 -3.14016 -0.00000 0.00000 0.00001 0.00001 -3.14015 D120 0.00162 0.00000 -0.00000 0.00000 0.00000 0.00162 D121 3.13450 0.00000 -0.00000 0.00000 -0.00000 3.13450 D122 0.00165 0.00000 0.00000 -0.00000 -0.00000 0.00165 D123 -0.00727 0.00000 -0.00000 0.00000 0.00000 -0.00727 D124 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.081196D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003767 7.875873 6.630627 2 9 0 -2.037090 10.798559 2.859678 3 9 0 2.342622 9.517472 -0.057246 4 8 0 1.068588 8.394147 4.422527 5 7 0 1.132124 11.116280 5.112670 6 7 0 2.111202 10.810075 5.992699 7 7 0 2.805822 12.410454 4.557059 8 7 0 -0.505510 7.375322 6.474931 9 7 0 3.789780 4.383141 12.018225 10 6 0 3.087546 11.612182 5.620292 11 6 0 1.571222 12.065103 4.263152 12 6 0 -0.112803 10.386883 5.120407 13 6 0 -0.073832 9.166311 4.164549 14 6 0 -1.363124 8.304701 4.346907 15 6 0 -1.346706 7.084810 3.417745 16 6 0 -1.492444 7.846110 5.774240 17 6 0 -2.215773 7.205960 8.006263 18 6 0 -0.890224 7.012849 7.750485 19 6 0 3.003146 4.832226 11.299010 20 6 0 0.112347 6.461144 8.677360 21 6 0 -0.129550 6.399325 10.052945 22 6 0 0.812067 5.864716 10.914098 23 6 0 2.024159 5.386735 10.408792 24 6 0 2.280237 5.453809 9.037455 25 6 0 1.330423 5.987088 8.183013 26 6 0 0.038924 9.658082 2.727414 27 6 0 1.155316 9.346540 1.957406 28 6 0 1.257524 9.832341 0.665282 29 6 0 0.283502 10.631419 0.093071 30 6 0 -0.835488 10.950587 0.851879 31 6 0 -0.934497 10.461555 2.140381 32 1 0 4.036715 11.628225 6.136291 33 1 0 0.961925 12.462363 3.463992 34 1 0 0.964674 8.014302 5.313049 35 1 0 -2.224803 8.931013 4.106037 36 1 0 -2.763723 6.974788 8.906727 37 1 0 -1.055255 6.790095 10.460470 38 1 0 0.620011 5.822165 11.979965 39 1 0 3.222465 5.086013 8.647934 40 1 0 1.524359 6.036295 7.118726 41 1 0 1.942349 8.734976 2.376406 42 1 0 0.407607 10.991390 -0.920771 43 1 0 -1.632811 11.571840 0.462175 44 1 0 -0.928394 11.056383 4.845500 45 1 0 -0.262004 10.050223 6.145762 46 1 0 -0.449016 6.493702 3.603867 47 1 0 -2.225234 6.458707 3.588120 48 1 0 -1.343966 7.398732 2.372396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867916 0.000000 3 F 8.718164 5.415857 0.000000 4 O 4.661372 4.227165 4.790969 0.000000 5 N 5.469006 3.901389 5.545225 2.808975 0.000000 6 N 5.931222 5.198487 6.190817 3.064179 1.351593 7 N 7.655941 5.378950 5.465867 4.377990 2.187430 8 N 2.552661 5.209063 7.441103 2.779956 4.304925 9 N 9.347602 12.609083 13.201236 9.010421 10.004249 10 C 7.216985 5.877488 6.097308 3.983287 2.080209 11 C 6.639662 4.073548 5.074577 3.708633 1.347127 12 C 4.116262 2.997207 5.795953 2.419445 1.442887 13 C 4.041199 2.867281 4.877102 1.402823 2.481057 14 C 2.844465 2.980840 5.882170 2.434530 3.836357 15 C 3.700573 3.818376 5.621792 2.925336 5.026940 16 C 1.737349 4.184287 7.176866 2.947263 4.245003 17 C 1.721073 6.279015 9.546844 5.004196 5.905244 18 C 2.542825 6.290222 8.813915 4.101248 5.280730 19 C 8.193936 11.498844 12.302535 7.982219 9.014481 20 C 3.987574 7.568267 9.518856 4.770169 5.951240 21 C 4.706759 8.644944 10.865102 6.092328 6.946064 22 C 6.078936 9.865808 11.664288 6.971680 7.831854 23 C 6.763903 10.137588 11.256215 6.767054 7.853173 24 C 6.291257 9.239620 9.961468 5.604574 6.984675 25 C 4.976205 7.926430 9.021643 4.472556 5.981216 26 C 5.260163 2.372343 3.616784 2.351839 3.001812 27 C 6.426495 3.621313 2.344725 2.644125 3.617763 28 C 7.587602 4.074731 1.341129 4.027528 4.630711 29 C 7.819132 3.614859 2.345942 4.936186 5.113866 30 C 6.895596 2.344828 3.602875 4.786483 4.696093 31 C 5.579421 1.358923 4.057138 3.673515 3.678870 32 H 7.993303 6.950946 6.759078 4.712327 3.121944 33 H 6.840336 3.482461 4.793519 4.180975 2.135192 34 H 4.183743 4.773018 5.744418 0.973710 3.112951 35 H 2.844937 2.253080 6.207916 3.351837 4.130092 36 H 2.459716 7.191384 10.625103 6.067061 6.835529 37 H 4.432077 8.648919 11.384485 6.598518 7.217996 38 H 6.779742 10.724006 12.708939 7.995698 8.686176 39 H 7.114689 9.685039 9.807758 5.782474 7.296008 40 H 4.911845 7.314545 8.017651 3.610635 5.475798 41 H 6.580313 4.508643 2.587505 2.250829 3.716748 42 H 8.852544 4.506165 2.581160 5.977741 6.078069 43 H 7.320485 2.551359 4.504918 5.751493 5.429503 44 H 4.196367 2.288923 6.091364 3.354749 2.078630 45 H 3.532726 3.809105 6.748720 2.735434 2.036505 46 H 4.195048 4.648396 5.508192 2.566129 5.113191 47 H 3.445479 4.404581 6.596215 3.910425 5.940463 48 H 4.595121 3.503810 4.897260 3.318780 5.240256 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344797 6.324216 0.000000 9 N 8.968282 11.003405 7.624353 0.000000 10 C 1.317311 1.359070 5.620626 9.679138 0.000000 11 C 2.204088 1.315251 5.585592 11.138927 2.084755 12 C 2.426145 3.595910 3.325426 9.942583 3.463159 13 C 3.289143 4.355564 2.954971 9.974288 4.253914 14 C 4.588733 5.855038 2.475426 10.038932 5.689411 15 C 5.697816 6.848650 3.184084 10.375488 6.709016 16 C 4.671089 6.386693 1.298710 8.881520 5.931551 17 C 5.980535 8.012501 2.301881 7.754406 7.296083 18 C 5.149495 7.279620 1.380735 6.857944 6.443154 19 C 8.042834 10.145066 6.484577 1.156607 8.844363 20 C 5.487808 7.721786 2.463364 5.385442 6.688099 21 C 6.400100 8.657646 3.727747 4.825812 7.561216 22 C 7.096795 9.339898 4.870743 3.504416 8.138522 23 C 6.994432 9.175315 5.082221 2.591311 7.925700 24 C 6.163497 8.291266 4.244894 3.508566 7.089027 25 C 5.354279 7.522232 2.866250 4.830107 6.426251 26 C 4.035283 4.310322 4.421684 11.323122 4.634797 27 C 4.397641 4.343954 5.201162 11.523706 4.720528 28 C 5.483256 4.918314 6.549600 12.845054 5.573952 29 C 6.178836 5.427177 7.207833 13.912019 6.274929 30 C 5.927120 5.396175 6.671591 13.755426 6.210126 31 C 4.923220 4.860917 5.338276 12.523486 5.441557 32 H 2.097043 2.149641 6.231667 9.335382 1.080479 33 H 3.231911 2.144165 6.090740 12.101467 3.144948 34 H 3.097224 4.825712 1.979826 8.131785 4.188761 35 H 5.088349 6.133279 3.314786 10.929825 6.140251 36 H 6.853165 8.915486 3.342691 7.703665 8.157415 37 H 6.793207 9.019235 4.065615 5.629777 7.990158 38 H 7.934120 10.162817 5.829622 3.481334 8.947539 39 H 6.407032 8.399778 4.884738 3.489232 7.195533 40 H 4.939767 6.988146 2.515519 5.645364 5.981586 41 H 4.172783 4.360042 4.963727 10.738535 4.484705 42 H 7.122581 6.145876 8.282882 14.917294 7.095982 43 H 6.721950 6.096950 7.418545 14.650057 6.992107 44 H 3.258201 3.982597 4.047726 10.873882 4.127589 45 H 2.496580 4.184044 2.706057 9.111454 3.733004 46 H 5.558085 6.819860 3.003907 9.655220 6.540036 47 H 6.597050 7.853257 3.483003 10.561961 7.675523 48 H 6.056569 6.863734 4.187404 11.335393 6.923892 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334505 1.550799 0.000000 14 C 4.770537 2.548939 1.561377 0.000000 15 C 5.833724 3.914749 2.551582 1.533540 0.000000 16 C 5.428567 2.964192 2.519225 1.504762 2.480702 17 C 7.208570 4.782146 4.815563 3.914732 4.671665 18 C 6.614037 4.348080 4.261787 3.671084 4.357315 19 C 10.191575 8.873471 8.896775 8.913704 9.279530 20 C 7.281340 5.302268 5.264794 4.932397 5.493755 21 C 8.277401 6.342778 6.506344 6.140931 6.780651 22 C 9.124483 7.407580 7.565828 7.335733 7.895836 23 C 9.087059 7.585190 7.594559 7.532241 7.944868 24 C 8.185712 6.738332 6.562737 6.588088 6.884477 25 C 7.236406 5.551636 5.312951 5.228980 5.574925 26 C 3.240398 2.506109 1.523125 2.533799 3.003041 27 C 3.588876 3.563006 2.532740 3.624594 3.675340 28 C 4.245975 4.693980 3.802759 4.770308 4.680491 29 C 4.593828 5.048858 4.341793 5.120558 5.127326 30 C 4.321017 4.365818 3.838952 4.415239 4.667896 31 C 3.654606 3.092136 2.552579 3.115204 3.633729 32 H 3.127006 4.448758 5.181253 6.588320 7.550784 33 H 1.080609 2.864676 3.525272 4.844745 5.852350 34 H 4.228377 2.612893 1.929941 2.537007 3.130273 35 H 4.925141 2.758450 2.164593 1.092143 2.157143 36 H 8.140383 5.745084 5.875928 4.952000 5.670005 37 H 8.551657 6.507025 6.800603 6.305907 7.054911 38 H 9.971373 8.272074 8.529094 8.267973 8.875464 39 H 8.405986 7.187953 6.900372 7.063030 7.226851 40 H 6.671059 5.059763 4.591119 4.600674 4.799964 41 H 3.845425 3.805520 2.729193 3.872230 3.824307 42 H 5.420325 6.093610 5.424314 6.172699 6.096040 43 H 4.995655 5.041197 4.682367 5.083117 5.380584 44 H 2.757667 1.090410 2.183195 2.830078 4.241092 45 H 3.311296 1.089475 2.177594 2.737735 4.172808 46 H 5.962930 4.191633 2.756441 2.160421 1.090824 47 H 6.804442 4.716019 3.505983 2.174094 1.092174 48 H 5.817929 4.242213 2.819465 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432062 0.000000 18 C 2.227676 1.363743 0.000000 19 C 7.734139 6.611649 5.701357 0.000000 20 C 3.594662 2.534811 1.472625 4.228846 0.000000 21 C 4.717837 3.031814 2.501271 3.717829 1.398059 22 C 5.971167 4.407069 3.771531 2.452553 2.418332 23 C 6.316178 5.201802 4.266670 1.434706 2.794143 24 C 5.532161 4.934318 3.760149 2.454301 2.417465 25 C 4.150510 3.753984 2.484057 3.720369 1.397432 26 C 3.861538 6.242019 5.752549 10.273644 6.754825 27 C 4.881613 7.248103 6.571919 10.538457 7.387224 28 C 6.132608 8.535319 7.922276 11.879584 8.767542 29 C 6.571728 8.977681 8.550303 12.907369 9.545183 30 C 5.856536 8.192230 7.943523 12.700866 9.071475 31 C 4.511850 6.830017 6.585499 11.448793 7.735068 32 H 6.708731 7.883326 6.941329 8.596949 6.968244 33 H 5.715853 7.639357 7.176468 11.125335 7.994725 34 H 2.505677 4.245240 3.222522 7.079032 3.802282 35 H 2.120440 4.264699 4.329256 9.791341 5.697326 36 H 3.491107 1.079131 2.201895 6.600785 2.930566 37 H 4.823593 2.746430 2.724127 4.583341 2.156613 38 H 6.860747 5.074137 4.646185 2.668896 3.401943 39 H 6.173056 5.871996 4.629505 2.672211 3.400688 40 H 3.766189 4.018013 2.680110 4.594711 2.145604 41 H 4.912552 7.164018 6.314263 9.796408 6.944152 42 H 7.637155 10.045075 9.628283 13.928214 10.617647 43 H 6.489900 8.735790 8.628749 13.577610 9.831280 44 H 3.389183 5.145243 4.979012 9.790042 6.073098 45 H 2.551495 3.920269 3.492196 8.027743 4.408017 46 H 2.761932 4.796857 4.202217 8.596113 5.104559 47 H 2.690908 4.480900 4.406201 9.457231 5.600416 48 H 3.434346 5.704179 5.410973 10.255182 6.538539 21 22 23 24 25 21 C 0.000000 22 C 1.383486 0.000000 23 C 2.406330 1.397485 0.000000 24 C 2.780699 2.417882 1.396653 0.000000 25 C 2.407925 2.782533 2.407444 1.384415 0.000000 26 C 8.019432 9.055891 9.010502 7.906707 6.701323 27 C 8.710609 9.615781 9.373413 8.157567 7.076353 28 C 10.091471 10.999032 10.737185 9.503197 8.444381 29 C 10.829604 11.836193 11.702594 10.525997 9.386854 30 C 10.289410 11.394243 11.422287 10.340502 9.114441 31 C 8.930751 10.057809 10.142685 9.109427 7.852651 32 H 7.748505 8.151308 7.826931 7.044528 6.582972 33 H 9.020314 9.952663 9.971114 9.051037 8.020857 34 H 5.125631 6.001313 5.830370 4.707231 3.532714 35 H 6.794501 8.060673 8.386913 7.530287 6.158577 36 H 2.929820 4.248303 5.263262 5.269914 4.273329 37 H 1.084301 2.132837 3.384505 3.864729 3.394567 38 H 2.146709 1.083868 2.151700 3.398588 3.866358 39 H 3.864562 3.398808 2.151045 1.083879 2.146604 40 H 3.387750 3.865443 3.390614 2.142933 1.082932 41 H 8.287176 9.077891 8.702680 7.433021 6.453064 42 H 11.907898 12.903894 12.743013 11.547199 10.429454 43 H 10.999890 12.156948 12.270458 11.237334 9.979056 44 H 7.031630 8.173768 8.474237 7.697833 6.476033 45 H 5.349082 6.434992 6.719233 5.995990 4.816148 46 H 6.457676 7.444826 7.324547 6.168799 4.938790 47 H 6.796276 7.952859 8.107283 7.141732 5.829079 48 H 7.839927 8.942167 8.942934 7.832023 6.550448 26 27 28 29 30 26 C 0.000000 27 C 1.391511 0.000000 28 C 2.401612 1.384208 0.000000 29 C 2.819037 2.426256 1.383716 0.000000 30 C 2.439836 2.785401 2.380335 1.389172 0.000000 31 C 1.392021 2.375722 2.716023 2.388275 1.381736 32 H 5.611082 5.565217 6.393829 7.183366 7.219596 33 H 3.042774 3.466347 3.851905 3.895604 3.512733 34 H 3.200709 3.615459 4.999276 5.878901 5.635991 35 H 2.748397 4.026721 4.977729 5.028605 4.074116 36 H 7.296492 8.323289 9.605074 10.016839 9.187254 37 H 8.320019 9.150089 10.514271 11.136921 10.472966 38 H 10.033027 10.637644 12.021230 12.827331 12.339104 39 H 8.129656 8.196850 9.492699 10.610123 10.565921 40 H 5.882812 6.142731 7.491869 8.486149 8.306174 41 H 2.144379 1.081200 2.145027 3.400278 3.866458 42 H 3.901652 3.398308 2.140401 1.082984 2.165464 43 H 3.404185 3.867987 3.379518 2.166307 1.083304 44 H 2.716107 3.950506 4.873473 4.922893 3.996103 45 H 3.453902 4.477309 5.691406 6.104952 5.400439 46 H 3.319572 3.663795 4.763829 5.475671 5.252297 47 H 4.012883 4.735708 5.661624 5.993384 5.440166 48 H 2.672655 3.195713 3.950245 4.277177 3.896947 31 32 33 34 35 31 C 0.000000 32 H 6.483931 0.000000 33 H 3.058038 4.158281 0.000000 34 H 4.434154 4.814104 4.817081 0.000000 35 H 2.805575 7.113613 4.799781 3.531289 0.000000 36 H 7.828604 8.693431 8.580052 5.281672 5.211897 37 H 9.094948 8.248283 9.230078 5.663456 6.806628 38 H 10.988987 8.918112 10.804209 7.026523 8.930658 39 H 9.408773 7.054919 9.294828 4.979352 8.067563 40 H 7.100198 6.208606 7.414025 2.736097 5.613547 41 H 3.363484 5.185942 4.004684 3.177907 4.516106 42 H 3.384172 7.961037 4.658023 6.930648 6.036847 43 H 2.129965 8.021365 4.066521 6.552403 4.538959 44 H 2.769752 5.161923 2.731054 3.613387 2.597051 45 H 4.082219 4.579210 3.808979 2.518556 3.043959 46 H 4.256917 7.273121 6.134757 2.689247 3.057136 47 H 4.448005 8.510529 6.798330 3.945982 2.525972 48 H 3.098771 7.810713 5.670016 3.788956 2.475736 36 37 38 39 40 36 H 0.000000 37 H 2.316699 0.000000 38 H 4.714127 2.460136 0.000000 39 H 6.282427 4.948541 4.291517 0.000000 40 H 4.739765 4.288342 4.949277 2.474889 0.000000 41 H 8.239567 8.838567 10.122321 7.367882 5.472403 42 H 11.080168 12.219798 13.899460 11.591247 9.509658 43 H 9.681028 11.097953 13.068797 11.517217 9.215186 44 H 6.043294 7.053027 8.983050 8.205696 6.031985 45 H 4.831130 5.465746 7.258949 6.560927 4.499930 46 H 5.806000 6.889730 8.470703 6.395621 4.056805 47 H 5.370650 6.979101 8.883899 7.560649 5.167500 48 H 6.700217 8.116078 9.932177 8.098353 5.710619 41 42 43 44 45 41 H 0.000000 42 H 4.279978 0.000000 43 H 4.949126 2.532343 0.000000 44 H 4.441455 5.919375 4.469389 0.000000 45 H 4.560383 7.160312 6.041324 1.774011 0.000000 46 H 3.499799 6.437029 6.087617 4.752843 4.375505 47 H 4.900858 6.914272 6.022178 4.939779 4.826468 48 H 3.547595 5.178817 4.598609 4.434788 4.737017 46 47 48 46 H 0.000000 47 H 1.776633 0.000000 48 H 1.771027 1.771515 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338060 0.0735400 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1354130558 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0943064785 Hartrees. 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-44707.chk" B after Tr= 0.000001 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827039 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000551 0.000000485 -0.000000990 2 9 -0.000000478 -0.000000113 0.000000435 3 9 -0.000000632 0.000000544 0.000000902 4 8 0.000000408 0.000001312 0.000000285 5 7 -0.000002264 -0.000000098 -0.000000622 6 7 -0.000001915 -0.000001908 0.000001542 7 7 -0.000000408 -0.000001978 0.000000414 8 7 -0.000001060 -0.000000189 0.000000359 9 7 -0.000000405 0.000000594 -0.000000061 10 6 0.000001581 0.000004366 -0.000001718 11 6 0.000001764 0.000001316 0.000001540 12 6 0.000001063 -0.000000815 0.000001439 13 6 -0.000000337 0.000000044 0.000000271 14 6 0.000002318 -0.000000264 -0.000000765 15 6 0.000001188 -0.000000377 -0.000001257 16 6 -0.000000360 0.000000285 0.000000854 17 6 -0.000000269 -0.000001448 0.000000362 18 6 0.000002086 -0.000000195 -0.000000507 19 6 0.000000023 -0.000000811 0.000000253 20 6 -0.000000644 -0.000000100 0.000000497 21 6 0.000000957 0.000000206 0.000000018 22 6 -0.000000759 -0.000000022 -0.000001051 23 6 -0.000000557 0.000000623 0.000000619 24 6 -0.000000001 0.000000272 0.000000263 25 6 -0.000000726 -0.000000439 -0.000000221 26 6 -0.000000535 -0.000001406 0.000001313 27 6 0.000001330 0.000000187 -0.000001358 28 6 0.000000355 0.000000139 -0.000000439 29 6 0.000000951 0.000000137 0.000000165 30 6 0.000000980 0.000000738 -0.000002079 31 6 -0.000000685 -0.000000400 0.000000957 32 1 -0.000000972 -0.000000022 0.000000375 33 1 -0.000000503 -0.000000176 0.000000112 34 1 -0.000000739 0.000000791 -0.000000924 35 1 -0.000000992 -0.000000103 -0.000000747 36 1 -0.000000391 -0.000000467 0.000000132 37 1 0.000000072 -0.000000369 -0.000000084 38 1 -0.000000370 -0.000000220 -0.000000260 39 1 0.000000248 0.000000042 -0.000000025 40 1 0.000000364 0.000000412 -0.000000038 41 1 0.000000345 -0.000000080 0.000000490 42 1 -0.000000066 -0.000000084 0.000000700 43 1 0.000000202 -0.000000113 0.000000125 44 1 0.000000864 -0.000000603 0.000000261 45 1 -0.000000205 0.000000510 -0.000001042 46 1 -0.000000078 0.000000289 -0.000000311 47 1 -0.000000534 -0.000000648 0.000000061 48 1 0.000000336 0.000000158 -0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004366 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002854 RMS 0.000000496 Search for a local minimum. Step number 261 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 DE= 1.48D-10 DEPred=-9.08D-12 R=-1.63D+01 Trust test=-1.63D+01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 1 1 -1 1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00225 0.00265 0.00327 0.00354 0.00522 Eigenvalues --- 0.00596 0.00771 0.01115 0.01160 0.01389 Eigenvalues --- 0.01487 0.01563 0.01650 0.01712 0.01868 Eigenvalues --- 0.01938 0.02011 0.02052 0.02079 0.02122 Eigenvalues --- 0.02140 0.02168 0.02259 0.02286 0.02342 Eigenvalues --- 0.02435 0.02477 0.02536 0.02700 0.02917 Eigenvalues --- 0.03370 0.03564 0.03710 0.04131 0.04559 Eigenvalues --- 0.04633 0.04674 0.04804 0.05056 0.05396 Eigenvalues --- 0.05466 0.05626 0.05944 0.06649 0.07046 Eigenvalues --- 0.07542 0.07961 0.08322 0.08911 0.11401 Eigenvalues --- 0.11472 0.12558 0.12974 0.13353 0.13676 Eigenvalues --- 0.14252 0.14643 0.14974 0.15199 0.15281 Eigenvalues --- 0.15418 0.15628 0.15732 0.15855 0.16667 Eigenvalues --- 0.16973 0.17869 0.18208 0.18966 0.19168 Eigenvalues --- 0.20505 0.20753 0.20992 0.21286 0.22106 Eigenvalues --- 0.22213 0.22432 0.22888 0.23095 0.23343 Eigenvalues --- 0.23825 0.24185 0.24334 0.25067 0.26472 Eigenvalues --- 0.27135 0.27890 0.28519 0.29153 0.30121 Eigenvalues --- 0.30532 0.31843 0.32107 0.32633 0.33542 Eigenvalues --- 0.33769 0.34204 0.34616 0.34752 0.34934 Eigenvalues --- 0.35276 0.35439 0.35578 0.35605 0.35657 Eigenvalues --- 0.35804 0.35951 0.36377 0.36547 0.37070 Eigenvalues --- 0.37385 0.38295 0.38448 0.39161 0.39604 Eigenvalues --- 0.40487 0.41197 0.41961 0.42985 0.43693 Eigenvalues --- 0.44230 0.45035 0.46169 0.46321 0.46657 Eigenvalues --- 0.47911 0.48114 0.49105 0.50089 0.50806 Eigenvalues --- 0.51368 0.52622 0.53427 0.54341 0.56646 Eigenvalues --- 0.61356 0.63205 1.23836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-2.24486669D-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= 2.24724544D-03 Quartic linear search produced a step of -0.93089. Iteration 1 RMS(Cart)= 0.00001438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 -0.00000 0.00000 0.00000 3.28311 R2 3.25236 0.00000 0.00000 0.00000 0.00001 3.25236 R3 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R4 2.53437 -0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 -0.00000 -0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 -0.00000 -0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 0.00000 0.00000 0.00000 0.00000 2.55414 R8 2.54570 0.00000 0.00000 -0.00000 0.00000 2.54570 R9 2.72666 -0.00000 -0.00000 0.00000 -0.00000 2.72666 R10 2.48936 0.00000 0.00001 0.00000 0.00001 2.48936 R11 2.56827 -0.00000 -0.00001 -0.00000 -0.00001 2.56826 R12 2.48546 -0.00000 -0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 -0.00000 -0.00000 -0.00000 -0.00000 2.45421 R14 2.60921 -0.00000 -0.00000 0.00000 -0.00000 2.60921 R15 2.18567 -0.00000 -0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R17 2.04205 0.00000 0.00000 -0.00000 0.00000 2.04206 R18 2.93059 0.00000 -0.00000 0.00000 -0.00000 2.93059 R19 2.06058 -0.00000 -0.00000 0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 -0.00000 -0.00000 2.05881 R21 2.95057 -0.00000 -0.00000 0.00000 -0.00000 2.95057 R22 2.87829 -0.00000 -0.00000 -0.00000 -0.00000 2.87829 R23 2.89797 0.00000 0.00000 0.00000 0.00000 2.89797 R24 2.84359 0.00000 0.00000 0.00000 0.00000 2.84359 R25 2.06385 0.00000 0.00000 0.00000 0.00000 2.06386 R26 2.06136 -0.00000 -0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 0.00000 -0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 0.00000 0.00000 0.00000 0.00000 2.57710 R30 2.03926 0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78286 -0.00000 -0.00000 0.00000 -0.00000 2.78286 R32 2.71120 0.00000 0.00000 -0.00000 0.00000 2.71120 R33 2.64195 -0.00000 -0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 -0.00000 -0.00000 0.00000 0.00000 2.64076 R35 2.61441 -0.00000 -0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 -0.00000 -0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 -0.00000 -0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 0.00000 0.00000 -0.00000 0.00000 2.63929 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61617 R41 2.04823 0.00000 0.00000 -0.00000 0.00000 2.04824 R42 2.04644 0.00000 0.00000 0.00000 0.00000 2.04644 R43 2.62957 0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63054 0.00000 0.00000 0.00000 0.00000 2.63054 R45 2.61577 -0.00000 -0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R47 2.61484 -0.00000 -0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 -0.00000 -0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61110 0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04715 -0.00000 -0.00000 0.00000 -0.00000 2.04715 A1 1.55983 -0.00000 -0.00000 -0.00000 -0.00000 1.55983 A2 1.87130 -0.00000 -0.00001 -0.00000 -0.00001 1.87129 A3 1.91139 -0.00000 -0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 0.00000 -0.00000 0.00000 -0.00000 2.10248 A5 2.26615 0.00000 0.00000 0.00000 0.00000 2.26616 A6 1.78736 -0.00000 -0.00000 -0.00000 -0.00000 1.78736 A7 1.78766 0.00000 0.00000 -0.00000 0.00000 1.78766 A8 1.96260 0.00000 0.00000 0.00000 0.00000 1.96260 A9 2.00995 0.00000 0.00000 0.00000 0.00000 2.00995 A10 2.12366 -0.00000 -0.00001 -0.00000 -0.00001 2.12365 A11 2.14956 0.00000 0.00000 -0.00000 0.00000 2.14956 A12 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A13 2.14303 -0.00000 -0.00000 -0.00000 -0.00000 2.14303 A14 2.21180 -0.00000 0.00000 -0.00000 0.00000 2.21180 A15 1.95291 0.00000 0.00000 0.00000 0.00000 1.95291 A16 1.91094 -0.00000 -0.00000 -0.00000 -0.00000 1.91093 A17 1.85398 -0.00000 0.00000 -0.00000 0.00000 1.85398 A18 1.92479 -0.00000 0.00000 0.00000 0.00000 1.92479 A19 1.91805 0.00000 0.00000 -0.00000 0.00000 1.91805 A20 1.90136 -0.00000 -0.00000 0.00000 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.760277D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003774 7.875857 6.630621 2 9 0 -2.037086 10.798572 2.859693 3 9 0 2.342597 9.517440 -0.057258 4 8 0 1.068592 8.394160 4.422532 5 7 0 1.132129 11.116282 5.112678 6 7 0 2.111200 10.810084 5.992717 7 7 0 2.805838 12.410436 4.557055 8 7 0 -0.505513 7.375328 6.474930 9 7 0 3.789776 4.383150 12.018230 10 6 0 3.087550 11.612185 5.620303 11 6 0 1.571237 12.065091 4.263151 12 6 0 -0.112798 10.386885 5.120414 13 6 0 -0.073831 9.166316 4.164553 14 6 0 -1.363120 8.304703 4.346904 15 6 0 -1.346703 7.084816 3.417735 16 6 0 -1.492449 7.846112 5.774238 17 6 0 -2.215778 7.205936 8.006255 18 6 0 -0.890224 7.012845 7.750481 19 6 0 3.003143 4.832231 11.299012 20 6 0 0.112349 6.461148 8.677357 21 6 0 -0.129550 6.399327 10.052940 22 6 0 0.812063 5.864715 10.914093 23 6 0 2.024159 5.386743 10.408792 24 6 0 2.280244 5.453828 9.037457 25 6 0 1.330429 5.987102 8.183012 26 6 0 0.038920 9.658080 2.727417 27 6 0 1.155305 9.346525 1.957402 28 6 0 1.257509 9.832323 0.665277 29 6 0 0.283495 10.631414 0.093073 30 6 0 -0.835488 10.950595 0.851886 31 6 0 -0.934498 10.461561 2.140389 32 1 0 4.036715 11.628227 6.136309 33 1 0 0.961945 12.462340 3.463981 34 1 0 0.964668 8.014310 5.313050 35 1 0 -2.224803 8.931013 4.106030 36 1 0 -2.763729 6.974753 8.906716 37 1 0 -1.055257 6.790092 10.460464 38 1 0 0.620001 5.822157 11.979959 39 1 0 3.222476 5.086040 8.647937 40 1 0 1.524373 6.036319 7.118726 41 1 0 1.942335 8.734954 2.376401 42 1 0 0.407596 10.991383 -0.920768 43 1 0 -1.632805 11.571856 0.462186 44 1 0 -0.928387 11.056388 4.845512 45 1 0 -0.261999 10.050223 6.145767 46 1 0 -0.449009 6.493712 3.603844 47 1 0 -2.225228 6.458708 3.588117 48 1 0 -1.343975 7.398746 2.372389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867921 0.000000 3 F 8.718154 5.415858 0.000000 4 O 4.661380 4.227162 4.790967 0.000000 5 N 5.469022 3.901385 5.545247 2.808965 0.000000 6 N 5.931237 5.198485 6.190854 3.064180 1.351594 7 N 7.655957 5.378945 5.465885 4.377966 2.187431 8 N 2.552661 5.209055 7.441092 2.779958 4.304920 9 N 9.347601 12.609074 13.201237 9.010420 10.004239 10 C 7.217003 5.877485 6.097345 3.983281 2.080211 11 C 6.639679 4.073544 5.074589 3.708610 1.347127 12 C 4.116277 2.997204 5.795963 2.419437 1.442886 13 C 4.041206 2.867279 4.877100 1.402822 2.481058 14 C 2.844472 2.980841 5.882152 2.434532 3.836359 15 C 3.700577 3.818380 5.621759 2.925346 5.026943 16 C 1.737349 4.184283 7.176856 2.947269 4.245006 17 C 1.721076 6.279018 9.546836 5.004202 5.905258 18 C 2.542827 6.290217 8.813905 4.101248 5.280730 19 C 8.193936 11.498836 12.302535 7.982218 9.014472 20 C 3.987575 7.568258 9.518846 4.770165 5.951231 21 C 4.706758 8.644932 10.865093 6.092323 6.946055 22 C 6.078934 9.865797 11.664282 6.971676 7.831846 23 C 6.763903 10.137579 11.256210 6.767051 7.853162 24 C 6.291258 9.239610 9.961459 5.604568 6.984657 25 C 4.976207 7.926420 9.021631 4.472550 5.981201 26 C 5.260162 2.372344 3.616784 2.351836 3.001821 27 C 6.426492 3.621316 2.344723 2.644123 3.617782 28 C 7.587597 4.074733 1.341127 4.027526 4.630729 29 C 7.819129 3.614861 2.345940 4.936182 5.113874 30 C 6.895598 2.344832 3.602873 4.786481 4.696096 31 C 5.579422 1.358924 4.057138 3.673512 3.678873 32 H 7.993318 6.950942 6.759122 4.712322 3.121944 33 H 6.840348 3.482452 4.793512 4.180942 2.135190 34 H 4.183742 4.773008 5.744415 0.973709 3.112944 35 H 2.844945 2.253080 6.207898 3.351840 4.130100 36 H 2.459719 7.191390 10.625095 6.067067 6.835546 37 H 4.432076 8.648908 11.384477 6.598514 7.217990 38 H 6.779738 10.723995 12.708936 7.995695 8.686171 39 H 7.114692 9.685029 9.807748 5.782467 7.295987 40 H 4.911849 7.314534 8.017633 3.610625 5.475774 41 H 6.580307 4.508645 2.587507 2.250826 3.716769 42 H 8.852538 4.506166 2.581160 5.977737 6.078077 43 H 7.320489 2.551362 4.504916 5.751490 5.429501 44 H 4.196382 2.288921 6.091375 3.354742 2.078627 45 H 3.532745 3.809100 6.748726 2.735427 2.036503 46 H 4.195061 4.648394 5.508145 2.566139 5.113192 47 H 3.445472 4.404591 6.596183 3.910432 5.940465 48 H 4.595119 3.503810 4.897230 3.318798 5.240262 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344797 6.324207 0.000000 9 N 8.968271 11.003389 7.624356 0.000000 10 C 1.317315 1.359067 5.620627 9.679128 0.000000 11 C 2.204088 1.315249 5.585583 11.138913 2.084752 12 C 2.426144 3.595909 3.325419 9.942574 3.463160 13 C 3.289152 4.355556 2.954966 9.974285 4.253918 14 C 4.588740 5.855034 2.475424 10.038932 5.689416 15 C 5.697828 6.848640 3.184092 10.375496 6.709022 16 C 4.671097 6.386693 1.298710 8.881522 5.931559 17 C 5.980548 8.012517 2.301881 7.754401 7.296101 18 C 5.149495 7.279617 1.380734 6.857942 6.443157 19 C 8.042826 10.145053 6.484580 1.156607 8.844356 20 C 5.487799 7.721774 2.463364 5.385441 6.688092 21 C 6.400090 8.657637 3.727745 4.825811 7.561210 22 C 7.096786 9.339889 4.870742 3.504415 8.138517 23 C 6.994420 9.175299 5.082222 2.591311 7.925689 24 C 6.163480 8.291239 4.244897 3.508567 7.089008 25 C 5.354265 7.522208 2.866252 4.830108 6.426236 26 C 4.035300 4.310322 4.421676 11.323118 4.634810 27 C 4.397671 4.343962 5.201154 11.523706 4.720555 28 C 5.483286 4.918326 6.549590 12.845053 5.573979 29 C 6.178853 5.427178 7.207824 13.912015 6.274943 30 C 5.927130 5.396172 6.671585 13.755422 6.210132 31 C 4.923228 4.860916 5.338268 12.523481 5.441563 32 H 2.097042 2.149640 6.231665 9.335369 1.080478 33 H 3.231910 2.144165 6.090725 12.101450 3.144946 34 H 3.097230 4.825698 1.979822 8.131789 4.188763 35 H 5.088361 6.133282 3.314785 10.929827 6.140261 36 H 6.853180 8.915507 3.342691 7.703658 8.157435 37 H 6.793198 9.019232 4.065611 5.629774 7.990155 38 H 7.934113 10.162814 5.829619 3.481333 8.947538 39 H 6.407012 8.399743 4.884742 3.489234 7.195508 40 H 4.939746 6.988109 2.515523 5.645366 5.981561 41 H 4.172819 4.360053 4.963717 10.738533 4.484738 42 H 7.122599 6.145879 8.282872 14.917290 7.095997 43 H 6.721953 6.096944 7.418539 14.650052 6.992107 44 H 3.258195 3.982598 4.047718 10.873869 4.127585 45 H 2.496575 4.184045 2.706051 9.111444 3.733004 46 H 5.558098 6.819843 3.003927 9.655239 6.540040 47 H 6.597059 7.853250 3.483002 10.561961 7.675527 48 H 6.056587 6.863727 4.187411 11.335408 6.923903 11 12 13 14 15 11 C 0.000000 12 C 2.527301 0.000000 13 C 3.334497 1.550799 0.000000 14 C 4.770534 2.548943 1.561376 0.000000 15 C 5.833716 3.914754 2.551584 1.533541 0.000000 16 C 5.428567 2.964195 2.519226 1.504763 2.480709 17 C 7.208585 4.782159 4.815568 3.914737 4.671667 18 C 6.614034 4.348079 4.261785 3.671085 4.357320 19 C 10.191563 8.873463 8.896772 8.913704 9.279538 20 C 7.281328 5.302258 5.264788 4.932395 5.493761 21 C 8.277392 6.342769 6.506338 6.140928 6.780656 22 C 9.124474 7.407571 7.565822 7.335730 7.895841 23 C 9.087044 7.585179 7.594554 7.532240 7.944875 24 C 8.185688 6.738318 6.562730 6.588086 6.884485 25 C 7.236384 5.551622 5.312943 5.228978 5.574933 26 C 3.240398 2.506114 1.523123 2.533788 3.003028 27 C 3.588884 3.563016 2.532740 3.624581 3.675316 28 C 4.245984 4.693988 3.802757 4.770293 4.680463 29 C 4.593829 5.048861 4.341791 5.120548 5.127308 30 C 4.321014 4.365820 3.838950 4.415235 4.667888 31 C 3.654605 3.092138 2.552576 3.115198 3.633721 32 H 3.127004 4.448756 5.181257 6.588324 7.550790 33 H 1.080609 2.864673 3.525253 4.844732 5.852329 34 H 4.228362 2.612882 1.929934 2.536999 3.130274 35 H 4.925145 2.758461 2.164595 1.092145 2.157140 36 H 8.140403 5.745099 5.875934 4.952005 5.670008 37 H 8.551653 6.507018 6.800597 6.305905 7.054915 38 H 9.971369 8.272067 8.529089 8.267970 8.875467 39 H 8.405956 7.187937 6.900364 7.063028 7.226861 40 H 6.671027 5.059743 4.591108 4.600672 4.799975 41 H 3.845433 3.805529 2.729192 3.872213 3.824278 42 H 5.420326 6.093612 5.424310 6.172686 6.096019 43 H 4.995649 5.041197 4.682365 5.083115 5.380581 44 H 2.757671 1.090408 2.183195 2.830084 4.241099 45 H 3.311297 1.089473 2.177592 2.737740 4.172815 46 H 5.962915 4.191637 2.756441 2.160423 1.090823 47 H 6.804436 4.716023 3.505984 2.174094 1.092176 48 H 5.817923 4.242218 2.819472 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611645 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228846 0.000000 21 C 4.717835 3.031812 2.501269 3.717829 1.398058 22 C 5.971166 4.407064 3.771528 2.452553 2.418330 23 C 6.316179 5.201799 4.266668 1.434707 2.794143 24 C 5.532163 4.934316 3.760148 2.454302 2.417465 25 C 4.150512 3.753982 2.484056 3.720370 1.397432 26 C 3.861532 6.242019 5.752542 10.273640 6.754816 27 C 4.881606 7.248100 6.571912 10.538455 7.387216 28 C 6.132600 8.535314 7.922267 11.879582 8.767532 29 C 6.571721 8.977679 8.550296 12.907365 9.545173 30 C 5.856532 8.192233 7.943519 12.700863 9.071468 31 C 4.511844 6.830018 6.585494 11.448787 7.735059 32 H 6.708736 7.883339 6.941328 8.596938 6.968234 33 H 5.715846 7.639369 7.176462 11.125320 7.994711 34 H 2.505675 4.245239 3.222518 7.079035 3.802278 35 H 2.120441 4.264708 4.329260 9.791344 5.697328 36 H 3.491109 1.079132 2.201897 6.600779 2.930566 37 H 4.823591 2.746429 2.724126 4.583339 2.156613 38 H 6.860744 5.074131 4.646181 2.668897 3.401941 39 H 6.173059 5.871995 4.629504 2.672213 3.400688 40 H 3.766193 4.018014 2.680111 4.594712 2.145605 41 H 4.912542 7.164011 6.314252 9.796405 6.944140 42 H 7.637146 10.045071 9.628274 13.928210 10.617636 43 H 6.489897 8.735794 8.628745 13.577605 9.831273 44 H 3.389184 5.145255 4.979010 9.790031 6.073087 45 H 2.551499 3.920285 3.492197 8.027735 4.408009 46 H 2.761949 4.796870 4.202234 8.596131 5.104578 47 H 2.690907 4.480891 4.406198 9.457230 5.600414 48 H 3.434350 5.704180 5.410978 10.255196 6.538547 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019423 9.055884 9.010495 7.906698 6.701313 27 C 8.710601 9.615776 9.373408 8.157558 7.076342 28 C 10.091462 10.999025 10.737179 9.503188 8.444370 29 C 10.829595 11.836185 11.702587 10.525987 9.386843 30 C 10.289402 11.394236 11.422281 10.340494 9.114433 31 C 8.930741 10.057800 10.142678 9.109418 7.852641 32 H 7.748494 8.151299 7.826916 7.044506 6.582953 33 H 9.020303 9.952652 9.971096 9.051010 8.020832 34 H 5.125626 6.001311 5.830370 4.707230 3.532710 35 H 6.794502 8.060674 8.386915 7.530288 6.158577 36 H 2.929819 4.248297 5.263257 5.269912 4.273328 37 H 1.084300 2.132835 3.384504 3.864728 3.394566 38 H 2.146708 1.083867 2.151699 3.398587 3.866357 39 H 3.864562 3.398808 2.151046 1.083880 2.146604 40 H 3.387750 3.865442 3.390615 2.142934 1.082932 41 H 8.287166 9.077884 8.702673 7.433010 6.453050 42 H 11.907887 12.903885 12.743006 11.547189 10.429442 43 H 10.999882 12.156940 12.270452 11.237326 9.979048 44 H 7.031619 8.173757 8.474224 7.697817 6.476018 45 H 5.349074 6.434984 6.719222 5.995976 4.816135 46 H 6.457693 7.444843 7.324565 6.168819 4.938809 47 H 6.796273 7.952854 8.107282 7.141734 5.829080 48 H 7.839932 8.942174 8.942945 7.832037 6.550460 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439837 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611096 5.565246 6.393860 7.183383 7.219604 33 H 3.042758 3.466334 3.851895 3.895588 3.512717 34 H 3.200701 3.615455 4.999272 5.878894 5.635985 35 H 2.748388 4.026709 4.977714 5.028593 4.074109 36 H 7.296493 8.323287 9.605070 10.016838 9.187259 37 H 8.320011 9.150082 10.514263 11.136912 10.472958 38 H 10.033020 10.637640 12.021225 12.827324 12.339098 39 H 8.129646 8.196840 9.492689 10.610112 10.565912 40 H 5.882798 6.142715 7.491853 8.486134 8.306163 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716114 3.950517 4.873483 4.922899 3.996108 45 H 3.453903 4.477315 5.691411 6.104953 5.400439 46 H 3.319552 3.663760 4.763790 5.475642 5.252281 47 H 4.012873 4.735687 5.661601 5.993371 5.440165 48 H 2.672645 3.195694 3.950221 4.277158 3.896937 31 32 33 34 35 31 C 0.000000 32 H 6.483938 0.000000 33 H 3.058024 4.158280 0.000000 34 H 4.434145 4.814108 4.817057 0.000000 35 H 2.805567 7.113621 4.799777 3.531284 0.000000 36 H 7.828607 8.693447 8.580071 5.281672 5.211908 37 H 9.094938 8.248275 9.230074 5.663451 6.806630 38 H 10.988979 8.918107 10.804204 7.026521 8.930658 39 H 9.408764 7.054890 9.294794 4.979351 8.067564 40 H 7.100186 6.208578 7.413988 2.736089 5.613547 41 H 3.363486 5.185978 4.004672 3.177903 4.516092 42 H 3.384171 7.961056 4.658008 6.930641 6.036832 43 H 2.129966 8.021366 4.066505 6.552395 4.538955 44 H 2.769756 5.161918 2.731059 3.613376 2.597065 45 H 4.082218 4.579207 3.808979 2.518546 3.043971 46 H 4.256903 7.273125 6.134727 2.689254 3.057135 47 H 4.448003 8.510532 6.798314 3.945976 2.525970 48 H 3.098762 7.810726 5.669993 3.788963 2.475724 36 37 38 39 40 36 H 0.000000 37 H 2.316701 0.000000 38 H 4.714119 2.460133 0.000000 39 H 6.282424 4.948541 4.291517 0.000000 40 H 4.739766 4.288342 4.949277 2.474888 0.000000 41 H 8.239561 8.838558 10.122316 7.367869 5.472382 42 H 11.080165 12.219788 13.899452 11.591236 9.509643 43 H 9.681035 11.097945 13.068790 11.517208 9.215176 44 H 6.043310 7.053017 8.983039 8.205678 6.031966 45 H 4.831149 5.465740 7.258943 6.560910 4.499911 46 H 5.806013 6.889747 8.470718 6.395640 4.056826 47 H 5.370641 6.979097 8.883892 7.560653 5.167507 48 H 6.700217 8.116081 9.932182 8.098370 5.710635 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441464 5.919380 4.469392 0.000000 45 H 4.560389 7.160312 6.041322 1.774007 0.000000 46 H 3.499758 6.436997 6.087605 4.752847 4.375514 47 H 4.900830 6.914257 6.022183 4.939787 4.826471 48 H 3.547577 5.178795 4.598602 4.434794 4.737023 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771026 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338057 0.0735401 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1356322181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0945256341 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000199 -0.000007 0.000033 Rot= 1.000000 0.000001 -0.000003 0.000005 Ang= 0.00 deg. 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. SCF Done: E(RCAM-B3LYP) = -1794.79827039 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000131 -0.000000420 -0.000000264 2 9 0.000000106 -0.000000160 -0.000000278 3 9 0.000000513 0.000000299 0.000000116 4 8 0.000000112 0.000000008 0.000000028 5 7 0.000000060 0.000000073 0.000000170 6 7 -0.000000451 0.000000397 0.000000016 7 7 -0.000000136 0.000000488 0.000000373 8 7 0.000000062 -0.000000081 -0.000000187 9 7 0.000000229 -0.000000108 0.000000524 10 6 -0.000000172 -0.000000163 0.000000451 11 6 -0.000000700 -0.000000089 0.000000075 12 6 -0.000000076 0.000000051 0.000000079 13 6 -0.000000007 0.000000059 -0.000000154 14 6 -0.000000039 0.000000063 0.000000125 15 6 0.000000188 -0.000000090 -0.000000081 16 6 -0.000000026 -0.000000368 -0.000000227 17 6 -0.000000275 -0.000000297 -0.000000243 18 6 -0.000000124 -0.000000098 -0.000000138 19 6 -0.000000652 0.000000373 -0.000000427 20 6 0.000000004 -0.000000259 -0.000000069 21 6 -0.000000071 -0.000000082 -0.000000000 22 6 -0.000000242 -0.000000046 -0.000000074 23 6 -0.000000071 -0.000000044 0.000000125 24 6 -0.000000042 -0.000000010 0.000000116 25 6 -0.000000041 0.000000024 0.000000043 26 6 0.000000301 0.000000230 -0.000000147 27 6 0.000000065 0.000000168 0.000000260 28 6 0.000000224 0.000000318 0.000000147 29 6 0.000000175 0.000000107 0.000000058 30 6 0.000000028 -0.000000117 0.000000246 31 6 0.000000111 0.000000202 -0.000000080 32 1 -0.000000230 0.000000330 0.000000434 33 1 -0.000000216 0.000000161 0.000000093 34 1 0.000000072 -0.000000011 0.000000094 35 1 0.000000182 -0.000000247 -0.000000208 36 1 -0.000000095 -0.000000332 -0.000000409 37 1 -0.000000201 -0.000000341 -0.000000154 38 1 -0.000000278 -0.000000204 -0.000000098 39 1 0.000000047 0.000000195 0.000000166 40 1 0.000000100 0.000000127 0.000000069 41 1 0.000000202 0.000000174 0.000000117 42 1 0.000000314 0.000000188 -0.000000005 43 1 0.000000166 -0.000000012 -0.000000076 44 1 -0.000000099 -0.000000151 -0.000000055 45 1 -0.000000216 -0.000000025 -0.000000001 46 1 0.000000352 -0.000000063 -0.000000075 47 1 0.000000426 -0.000000168 -0.000000326 48 1 0.000000289 -0.000000048 -0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000700 RMS 0.000000220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000580 RMS 0.000000084 Search for a local minimum. Step number 262 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 DE= -2.06D-10 DEPred=-1.76D-10 R= 1.17D+00 Trust test= 1.17D+00 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 1 1 -1 1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00172 0.00208 0.00248 0.00374 0.00440 Eigenvalues --- 0.00632 0.00783 0.00983 0.01346 0.01406 Eigenvalues --- 0.01496 0.01549 0.01619 0.01714 0.01867 Eigenvalues --- 0.01880 0.01963 0.02022 0.02052 0.02135 Eigenvalues --- 0.02152 0.02166 0.02221 0.02286 0.02310 Eigenvalues --- 0.02418 0.02443 0.02593 0.02700 0.02912 Eigenvalues --- 0.03397 0.03649 0.03925 0.03995 0.04273 Eigenvalues --- 0.04518 0.04557 0.04987 0.05295 0.05373 Eigenvalues --- 0.05478 0.05795 0.06030 0.06613 0.07217 Eigenvalues --- 0.07532 0.07825 0.08473 0.08769 0.11245 Eigenvalues --- 0.11711 0.12651 0.13003 0.13439 0.13901 Eigenvalues --- 0.14343 0.14681 0.14925 0.15229 0.15285 Eigenvalues --- 0.15342 0.15600 0.15746 0.15826 0.16676 Eigenvalues --- 0.16933 0.18101 0.18715 0.18975 0.19734 Eigenvalues --- 0.20407 0.20744 0.20795 0.21484 0.22010 Eigenvalues --- 0.22210 0.22557 0.22627 0.22970 0.23197 Eigenvalues --- 0.23823 0.24364 0.24652 0.25026 0.26524 Eigenvalues --- 0.27192 0.28033 0.28370 0.29142 0.30318 Eigenvalues --- 0.30715 0.31828 0.32386 0.32809 0.33532 Eigenvalues --- 0.33649 0.34344 0.34689 0.34697 0.35115 Eigenvalues --- 0.35306 0.35328 0.35558 0.35576 0.35680 Eigenvalues --- 0.35861 0.36066 0.36135 0.36679 0.36985 Eigenvalues --- 0.37296 0.37780 0.38450 0.38861 0.40136 Eigenvalues --- 0.40736 0.41390 0.42346 0.43185 0.43774 Eigenvalues --- 0.44360 0.45534 0.46152 0.46576 0.46959 Eigenvalues --- 0.47578 0.48367 0.49621 0.50165 0.51396 Eigenvalues --- 0.51654 0.53917 0.54578 0.55699 0.57037 Eigenvalues --- 0.61636 0.64199 1.31552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-5.40759164D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71986697D-03 Quartic linear search produced a step of -0.02960. Iteration 1 RMS(Cart)= 0.00002073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 -0.00000 -0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 -0.00000 -0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 -0.00000 -0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 0.00000 0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55414 -0.00000 -0.00000 0.00000 0.00000 2.55414 R8 2.54570 -0.00000 -0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 -0.00000 0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 -0.00000 -0.00000 0.00000 0.00000 2.48936 R11 2.56826 0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 0.00000 0.00000 0.00000 0.00000 2.48546 R13 2.45421 -0.00000 0.00000 -0.00000 -0.00000 2.45421 R14 2.60921 0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 0.00000 -0.00000 -0.00000 -0.00000 2.04206 R18 2.93059 -0.00000 0.00000 0.00000 0.00000 2.93059 R19 2.06057 -0.00000 0.00000 0.00000 0.00000 2.06057 R20 2.05881 -0.00000 0.00000 -0.00000 -0.00000 2.05881 R21 2.95057 0.00000 0.00000 0.00000 0.00000 2.95057 R22 2.87829 0.00000 0.00000 -0.00000 0.00000 2.87829 R23 2.89797 -0.00000 -0.00000 0.00000 0.00000 2.89797 R24 2.84359 -0.00000 -0.00000 -0.00000 -0.00000 2.84359 R25 2.06386 -0.00000 -0.00000 0.00000 0.00000 2.06386 R26 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 0.00000 -0.00000 0.00000 0.00000 2.57710 R30 2.03926 -0.00000 -0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 0.00000 0.00000 0.00000 0.00000 2.78286 R32 2.71120 -0.00000 -0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 0.00000 0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 -0.00000 -0.00000 0.00000 0.00000 2.64076 R35 2.61441 -0.00000 0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 -0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 -0.00000 -0.00000 -0.00000 2.63929 R40 2.61617 -0.00000 -0.00000 0.00000 0.00000 2.61617 R41 2.04824 -0.00000 -0.00000 -0.00000 -0.00000 2.04824 R42 2.04644 -0.00000 -0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 -0.00000 -0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 0.00000 -0.00000 0.00000 0.00000 2.63054 R45 2.61577 0.00000 0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 0.00000 -0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 0.00000 0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 0.00000 0.00000 0.00000 0.00000 2.62515 R49 2.04654 0.00000 0.00000 -0.00000 0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 0.00000 0.00000 2.61111 R51 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 0.00000 0.00000 0.00000 0.00000 1.55983 A2 1.87129 0.00000 0.00000 -0.00000 -0.00000 1.87129 A3 1.91139 0.00000 0.00000 0.00000 0.00000 1.91139 A4 2.10248 -0.00000 0.00000 0.00000 0.00000 2.10248 A5 2.26616 -0.00000 -0.00000 -0.00000 -0.00000 2.26616 A6 1.78736 0.00000 0.00000 -0.00000 -0.00000 1.78736 A7 1.78766 0.00000 -0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 -0.00000 -0.00000 0.00000 0.00000 1.96260 A9 2.00995 -0.00000 -0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A11 2.14956 0.00000 -0.00000 -0.00000 -0.00000 2.14956 A12 1.92835 -0.00000 -0.00000 0.00000 0.00000 1.92835 A13 2.14303 0.00000 0.00000 0.00000 0.00000 2.14303 A14 2.21180 0.00000 -0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 -0.00000 -0.00000 0.00000 0.00000 1.95291 A16 1.91093 0.00000 0.00000 -0.00000 -0.00000 1.91093 A17 1.85398 0.00000 -0.00000 -0.00000 -0.00000 1.85398 A18 1.92479 0.00000 -0.00000 -0.00000 -0.00000 1.92479 A19 1.91805 0.00000 -0.00000 -0.00000 -0.00000 1.91805 A20 1.90135 -0.00000 0.00000 0.00000 0.00000 1.90135 A21 1.91807 0.00000 0.00000 -0.00000 -0.00000 1.91807 A22 1.92542 -0.00000 -0.00000 0.00000 0.00000 1.92542 A23 1.86601 -0.00000 0.00000 0.00000 0.00000 1.86601 A24 1.91940 0.00000 -0.00000 0.00000 -0.00000 1.91940 A25 1.90638 -0.00000 -0.00000 -0.00000 -0.00000 1.90638 A26 1.92782 0.00000 0.00000 -0.00000 -0.00000 1.92782 A27 1.93838 -0.00000 -0.00000 0.00000 0.00000 1.93838 A28 1.92829 0.00000 -0.00000 0.00000 0.00000 1.92829 A29 1.88523 -0.00000 -0.00000 -0.00000 -0.00000 1.88523 A30 1.91051 -0.00000 -0.00000 -0.00000 -0.00000 1.91050 A31 1.90815 0.00000 0.00000 -0.00000 -0.00000 1.90815 A32 1.89248 0.00000 0.00000 0.00000 0.00000 1.89248 A33 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A34 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A35 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A36 1.90150 -0.00000 -0.00000 -0.00000 -0.00000 1.90149 A37 1.89358 0.00000 -0.00000 0.00000 0.00000 1.89358 A38 1.89263 -0.00000 -0.00000 -0.00000 -0.00000 1.89263 A39 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3.14123 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D121 3.13450 0.00000 -0.00000 0.00000 0.00000 3.13450 D122 0.00166 -0.00000 -0.00000 0.00000 0.00000 0.00166 D123 -0.00727 0.00000 0.00000 0.00000 0.00000 -0.00727 D124 -3.14011 -0.00000 -0.00000 0.00000 0.00000 -3.14011 Item Value Threshold Converged? Maximum Force 0.000001 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=-6.341341D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003784 7.875837 6.630615 2 9 0 -2.037081 10.798585 2.859699 3 9 0 2.342589 9.517430 -0.057260 4 8 0 1.068587 8.394152 4.422529 5 7 0 1.132139 11.116271 5.112680 6 7 0 2.111211 10.810066 5.992717 7 7 0 2.805856 12.410415 4.557054 8 7 0 -0.505518 7.375331 6.474930 9 7 0 3.789790 4.383194 12.018237 10 6 0 3.087565 11.612161 5.620301 11 6 0 1.571252 12.065078 4.263152 12 6 0 -0.112791 10.386882 5.120416 13 6 0 -0.073833 9.166314 4.164553 14 6 0 -1.363127 8.304707 4.346906 15 6 0 -1.346719 7.084823 3.417732 16 6 0 -1.492455 7.846110 5.774237 17 6 0 -2.215787 7.205911 8.006247 18 6 0 -0.890230 7.012836 7.750478 19 6 0 3.003152 4.832263 11.299016 20 6 0 0.112346 6.461147 8.677356 21 6 0 -0.129564 6.399303 10.052936 22 6 0 0.812053 5.864701 10.914091 23 6 0 2.024164 5.386762 10.408795 24 6 0 2.280259 5.453868 9.037462 25 6 0 1.330440 5.987132 8.183016 26 6 0 0.038917 9.658080 2.727418 27 6 0 1.155299 9.346518 1.957400 28 6 0 1.257504 9.832318 0.665277 29 6 0 0.283496 10.631418 0.093076 30 6 0 -0.835484 10.950606 0.851891 31 6 0 -0.934496 10.461569 2.140394 32 1 0 4.036732 11.628197 6.136305 33 1 0 0.961961 12.462332 3.463985 34 1 0 0.964662 8.014304 5.313047 35 1 0 -2.224805 8.931024 4.106035 36 1 0 -2.763740 6.974719 8.906704 37 1 0 -1.055283 6.790044 10.460457 38 1 0 0.619982 5.822126 11.979954 39 1 0 3.222503 5.086107 8.647946 40 1 0 1.524393 6.036367 7.118732 41 1 0 1.942324 8.734940 2.376396 42 1 0 0.407597 10.991388 -0.920765 43 1 0 -1.632797 11.571874 0.462194 44 1 0 -0.928377 11.056390 4.845516 45 1 0 -0.261993 10.050219 6.145769 46 1 0 -0.449025 6.493716 3.603833 47 1 0 -2.225245 6.458717 3.588118 48 1 0 -1.343998 7.398757 2.372387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867934 0.000000 3 F 8.718154 5.415858 0.000000 4 O 4.661384 4.227163 4.790965 0.000000 5 N 5.469040 3.901385 5.545247 2.808964 0.000000 6 N 5.931255 5.198487 6.190854 3.064179 1.351595 7 N 7.655976 5.378945 5.465883 4.377963 2.187431 8 N 2.552661 5.209055 7.441089 2.779956 4.304913 9 N 9.347602 12.609064 13.201227 9.010411 10.004207 10 C 7.217021 5.877486 6.097343 3.983279 2.080211 11 C 6.639697 4.073544 5.074587 3.708607 1.347127 12 C 4.116296 2.997205 5.795961 2.419436 1.442886 13 C 4.041213 2.867281 4.877098 1.402821 2.481058 14 C 2.844471 2.980843 5.882151 2.434533 3.836360 15 C 3.700565 3.818381 5.621756 2.925349 5.026944 16 C 1.737349 4.184287 7.176854 2.947270 4.245009 17 C 1.721075 6.279028 9.546835 5.004205 5.905274 18 C 2.542827 6.290221 8.813903 4.101249 5.280733 19 C 8.193936 11.498828 12.302527 7.982210 9.014445 20 C 3.987575 7.568259 9.518843 4.770164 5.951225 21 C 4.706758 8.644939 10.865096 6.092329 6.946064 22 C 6.078934 9.865800 11.664283 6.971679 7.831846 23 C 6.763904 10.137573 11.256204 6.767045 7.853140 24 C 6.291260 9.239599 9.961445 5.604554 6.984619 25 C 4.976209 7.926411 9.021618 4.472536 5.981167 26 C 5.260168 2.372345 3.616783 2.351836 3.001822 27 C 6.426493 3.621316 2.344722 2.644122 3.617784 28 C 7.587599 4.074733 1.341127 4.027524 4.630729 29 C 7.819134 3.614861 2.345940 4.936181 5.113874 30 C 6.895606 2.344832 3.602873 4.786480 4.696095 31 C 5.579431 1.358923 4.057138 3.673512 3.678873 32 H 7.993335 6.950943 6.759121 4.712320 3.121944 33 H 6.840367 3.482452 4.793511 4.180941 2.135190 34 H 4.183745 4.773008 5.744413 0.973709 3.112941 35 H 2.844949 2.253082 6.207897 3.351840 4.130099 36 H 2.459719 7.191402 10.625094 6.067071 6.835565 37 H 4.432075 8.648922 11.384487 6.598527 7.218017 38 H 6.779737 10.724001 12.708941 7.995701 8.686181 39 H 7.114694 9.685012 9.807727 5.782446 7.295931 40 H 4.911853 7.314519 8.017612 3.610599 5.475722 41 H 6.580305 4.508645 2.587506 2.250824 3.716771 42 H 8.852543 4.506166 2.581159 5.977736 6.078076 43 H 7.320500 2.551362 4.504916 5.751490 5.429500 44 H 4.196405 2.288921 6.091373 3.354741 2.078626 45 H 3.532766 3.809101 6.748724 2.735426 2.036503 46 H 4.195052 4.648393 5.508135 2.566139 5.113191 47 H 3.445453 4.404595 6.596181 3.910432 5.940466 48 H 4.595106 3.503808 4.897232 3.318804 5.240265 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344790 6.324200 0.000000 9 N 8.968233 11.003347 7.624356 0.000000 10 C 1.317315 1.359068 5.620619 9.679084 0.000000 11 C 2.204088 1.315250 5.585576 11.138877 2.084752 12 C 2.426145 3.595909 3.325414 9.942552 3.463160 13 C 3.289152 4.355555 2.954964 9.974275 4.253917 14 C 4.588741 5.855033 2.475424 10.038931 5.689416 15 C 5.697830 6.848639 3.184097 10.375510 6.709022 16 C 4.671100 6.386696 1.298710 8.881522 5.931561 17 C 5.980564 8.012533 2.301881 7.754402 7.296117 18 C 5.149498 7.279620 1.380734 6.857943 6.443159 19 C 8.042792 10.145017 6.484579 1.156607 8.844317 20 C 5.487791 7.721766 2.463365 5.385441 6.688083 21 C 6.400100 8.657648 3.727747 4.825810 7.561220 22 C 7.096785 9.339889 4.870743 3.504414 8.138517 23 C 6.994394 9.175271 5.082223 2.591310 7.925659 24 C 6.163433 8.291191 4.244896 3.508567 7.088956 25 C 5.354223 7.522168 2.866251 4.830107 6.426192 26 C 4.035301 4.310321 4.421674 11.323108 4.634810 27 C 4.397673 4.343962 5.201151 11.523696 4.720555 28 C 5.483286 4.918324 6.549588 12.845043 5.573978 29 C 6.178853 5.427175 7.207823 13.912004 6.274941 30 C 5.927129 5.396168 6.671584 13.755411 6.210130 31 C 4.923229 4.860914 5.338267 12.523470 5.441563 32 H 2.097042 2.149640 6.231659 9.335319 1.080478 33 H 3.231910 2.144165 6.090720 12.101418 3.144946 34 H 3.097227 4.825693 1.979820 8.131782 4.188759 35 H 5.088360 6.133281 3.314784 10.929824 6.140259 36 H 6.853200 8.915528 3.342691 7.703660 8.157456 37 H 6.793229 9.019264 4.065615 5.629772 7.990188 38 H 7.934124 10.162826 5.829621 3.481332 8.947550 39 H 6.406944 8.399671 4.884741 3.489234 7.195431 40 H 4.939683 6.988048 2.515521 5.645365 5.981494 41 H 4.172822 4.360054 4.963713 10.738525 4.484740 42 H 7.122598 6.145875 8.282871 14.917279 7.095994 43 H 6.721952 6.096940 7.418539 14.650041 6.992104 44 H 3.258195 3.982598 4.047714 10.873848 4.127586 45 H 2.496575 4.184045 2.706045 9.111422 3.733004 46 H 5.558098 6.819839 3.003937 9.655260 6.540038 47 H 6.597059 7.853249 3.483006 10.561976 7.675527 48 H 6.056591 6.863729 4.187417 11.335423 6.923906 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334495 1.550799 0.000000 14 C 4.770533 2.548943 1.561377 0.000000 15 C 5.833715 3.914755 2.551585 1.533541 0.000000 16 C 5.428569 2.964199 2.519227 1.504763 2.480708 17 C 7.208601 4.782174 4.815574 3.914736 4.671660 18 C 6.614037 4.348083 4.261786 3.671085 4.357321 19 C 10.191532 8.873443 8.896763 8.913703 9.279550 20 C 7.281321 5.302254 5.264786 4.932396 5.493767 21 C 8.277401 6.342777 6.506343 6.140930 6.780659 22 C 9.124474 7.407572 7.565824 7.335731 7.895846 23 C 9.087021 7.585165 7.594547 7.532240 7.944886 24 C 8.185647 6.738291 6.562716 6.588085 6.884501 25 C 7.236349 5.551597 5.312929 5.228977 5.574947 26 C 3.240397 2.506114 1.523123 2.533789 3.003027 27 C 3.588883 3.563016 2.532739 3.624579 3.675313 28 C 4.245982 4.693987 3.802757 4.770293 4.680461 29 C 4.593826 5.048860 4.341790 5.120548 5.127307 30 C 4.321011 4.365819 3.838951 4.415237 4.667888 31 C 3.654603 3.092137 2.552577 3.115200 3.633722 32 H 3.127004 4.448756 5.181256 6.588324 7.550790 33 H 1.080609 2.864673 3.525252 4.844732 5.852329 34 H 4.228357 2.612879 1.929932 2.536999 3.130277 35 H 4.925143 2.758459 2.164594 1.092145 2.157140 36 H 8.140423 5.745117 5.875941 4.952005 5.669999 37 H 8.551681 6.507040 6.800610 6.305908 7.054913 38 H 9.971379 8.272074 8.529095 8.267972 8.875470 39 H 8.405896 7.187898 6.900343 7.063027 7.226881 40 H 6.670973 5.059705 4.591085 4.600670 4.799995 41 H 3.845433 3.805529 2.729190 3.872210 3.824274 42 H 5.420322 6.093611 5.424309 6.172687 6.096018 43 H 4.995645 5.041196 4.682366 5.083118 5.380583 44 H 2.757670 1.090408 2.183195 2.830084 4.241099 45 H 3.311297 1.089473 2.177592 2.737740 4.172816 46 H 5.962910 4.191637 2.756439 2.160423 1.090824 47 H 6.804436 4.716024 3.505985 2.174094 1.092175 48 H 5.817923 4.242220 2.819475 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734141 6.611646 5.701356 0.000000 20 C 3.594663 2.534811 1.472624 4.228845 0.000000 21 C 4.717837 3.031812 2.501270 3.717828 1.398058 22 C 5.971166 4.407064 3.771529 2.452552 2.418330 23 C 6.316180 5.201800 4.266669 1.434706 2.794143 24 C 5.532163 4.934318 3.760148 2.454301 2.417465 25 C 4.150512 3.753985 2.484056 3.720369 1.397432 26 C 3.861533 6.242023 5.752544 10.273631 6.754815 27 C 4.881605 7.248101 6.571911 10.538447 7.387214 28 C 6.132599 8.535315 7.922267 11.879573 8.767530 29 C 6.571722 8.977682 8.550296 12.907356 9.545172 30 C 5.856535 8.192239 7.943521 12.700854 9.071467 31 C 4.511846 6.830025 6.585496 11.448779 7.735058 32 H 6.708739 7.883355 6.941331 8.596895 6.968225 33 H 5.715849 7.639384 7.176465 11.125293 7.994705 34 H 2.505675 4.245242 3.222519 7.079029 3.802277 35 H 2.120442 4.264710 4.329261 9.791341 5.697328 36 H 3.491108 1.079132 2.201897 6.600781 2.930567 37 H 4.823593 2.746427 2.724126 4.583337 2.156613 38 H 6.860745 5.074131 4.646181 2.668895 3.401940 39 H 6.173059 5.871998 4.629505 2.672213 3.400688 40 H 3.766193 4.018018 2.680112 4.594711 2.145606 41 H 4.912540 7.164010 6.314250 9.796397 6.944137 42 H 7.637148 10.045074 9.628275 13.928201 10.617635 43 H 6.489901 8.735802 8.628749 13.577596 9.831273 44 H 3.389189 5.145272 4.979014 9.790012 6.073084 45 H 2.551503 3.920303 3.492201 8.027715 4.408004 46 H 2.761951 4.796866 4.202239 8.596151 5.104589 47 H 2.690903 4.480876 4.406195 9.457243 5.600417 48 H 3.434349 5.704172 5.410980 10.255209 6.538553 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397484 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019428 9.055886 9.010489 7.906685 6.701301 27 C 8.710606 9.615777 9.373402 8.157545 7.076330 28 C 10.091466 10.999027 10.737172 9.503175 8.444357 29 C 10.829599 11.836187 11.702581 10.525974 9.386832 30 C 10.289407 11.394238 11.422274 10.340481 9.114422 31 C 8.930747 10.057802 10.142672 9.109406 7.852630 32 H 7.748506 8.151299 7.826884 7.044448 6.582906 33 H 9.020312 9.952652 9.971076 9.050974 8.020801 34 H 5.125631 6.001314 5.830365 4.707217 3.532695 35 H 6.794504 8.060674 8.386913 7.530285 6.158575 36 H 2.929818 4.248297 5.263260 5.269916 4.273332 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146707 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398807 2.151046 1.083879 2.146604 40 H 3.387750 3.865442 3.390615 2.142933 1.082932 41 H 8.287169 9.077886 8.702667 7.432996 6.453037 42 H 11.907892 12.903887 12.743000 11.547176 10.429431 43 H 10.999888 12.156943 12.270446 11.237314 9.979038 44 H 7.031627 8.173758 8.474210 7.697792 6.475996 45 H 5.349082 6.434985 6.719206 5.995947 4.816108 46 H 6.457701 7.444854 7.324583 6.168841 4.938830 47 H 6.796269 7.952855 8.107293 7.141753 5.829097 48 H 7.839936 8.942180 8.942958 7.832054 6.550474 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439837 2.785402 2.380334 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611096 5.565247 6.393859 7.183381 7.219602 33 H 3.042758 3.466335 3.851894 3.895586 3.512714 34 H 3.200700 3.615454 4.999270 5.878893 5.635984 35 H 2.748388 4.026707 4.977713 5.028593 4.074111 36 H 7.296499 8.323288 9.605072 10.016843 9.187267 37 H 8.320023 9.150093 10.514274 11.136924 10.472971 38 H 10.033025 10.637645 12.021231 12.827329 12.339104 39 H 8.129626 8.196820 9.492668 10.610092 10.565893 40 H 5.882778 6.142693 7.491833 8.486116 8.306146 41 H 2.144379 1.081200 2.145028 3.400278 3.866459 42 H 3.901650 3.398306 2.140400 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083304 44 H 2.716113 3.950517 4.873482 4.922898 3.996106 45 H 3.453903 4.477315 5.691410 6.104952 5.400438 46 H 3.319546 3.663752 4.763782 5.475635 5.252276 47 H 4.012874 4.735685 5.661601 5.993374 5.440169 48 H 2.672647 3.195696 3.950223 4.277159 3.896938 31 32 33 34 35 31 C 0.000000 32 H 6.483937 0.000000 33 H 3.058022 4.158280 0.000000 34 H 4.434145 4.814104 4.817053 0.000000 35 H 2.805568 7.113620 4.799776 3.531283 0.000000 36 H 7.828615 8.693468 8.580090 5.281674 5.211910 37 H 9.094951 8.248310 9.230100 5.663463 6.806633 38 H 10.988984 8.918121 10.804213 7.026528 8.930659 39 H 9.408745 7.054804 9.294741 4.979331 8.067560 40 H 7.100169 6.208508 7.413942 2.736061 5.613544 41 H 3.363486 5.185980 4.004674 3.177902 4.516089 42 H 3.384171 7.961054 4.658006 6.930640 6.036834 43 H 2.129966 8.021363 4.066502 6.552395 4.538958 44 H 2.769754 5.161918 2.731058 3.613373 2.597064 45 H 4.082218 4.579207 3.808979 2.518543 3.043969 46 H 4.256899 7.273124 6.134723 2.689259 3.057135 47 H 4.448006 8.510531 6.798315 3.945977 2.525973 48 H 3.098762 7.810730 5.669994 3.788970 2.475722 36 37 38 39 40 36 H 0.000000 37 H 2.316695 0.000000 38 H 4.714118 2.460132 0.000000 39 H 6.282429 4.948540 4.291516 0.000000 40 H 4.739771 4.288342 4.949276 2.474888 0.000000 41 H 8.239559 8.838569 10.122321 7.367848 5.472359 42 H 11.080170 12.219800 13.899458 11.591216 9.509626 43 H 9.681044 11.097958 13.068795 11.517190 9.215161 44 H 6.043331 7.053040 8.983047 8.205642 6.031933 45 H 4.831170 5.465765 7.258951 6.560870 4.499871 46 H 5.806007 6.889750 8.470727 6.395668 4.056854 47 H 5.370624 6.979085 8.883889 7.560680 5.167533 48 H 6.700207 8.116080 9.932186 8.098391 5.710654 41 42 43 44 45 41 H 0.000000 42 H 4.279978 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441464 5.919379 4.469390 0.000000 45 H 4.560388 7.160311 6.041321 1.774008 0.000000 46 H 3.499748 6.436990 6.087602 4.752846 4.375516 47 H 4.900825 6.914260 6.022190 4.939789 4.826472 48 H 3.547579 5.178797 4.598603 4.434793 4.737025 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338054 0.0735403 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1358886802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0947820884 Hartrees. 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-44707.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. SCF Done: E(RCAM-B3LYP) = -1794.79827039 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000544 -0.000000344 2 9 0.000000125 -0.000000169 -0.000000122 3 9 0.000000649 0.000000227 -0.000000009 4 8 0.000000033 -0.000000154 0.000000184 5 7 0.000000069 -0.000000175 0.000000255 6 7 -0.000000445 0.000000386 -0.000000058 7 7 -0.000000230 0.000000247 0.000000531 8 7 -0.000000076 -0.000000307 0.000000235 9 7 -0.000000099 -0.000000053 0.000000254 10 6 -0.000000319 0.000000085 0.000000165 11 6 -0.000000314 0.000000368 0.000000154 12 6 -0.000000282 0.000000074 0.000000022 13 6 -0.000000356 0.000000143 -0.000000188 14 6 0.000000220 0.000000166 -0.000000120 15 6 0.000000374 0.000000020 -0.000000110 16 6 0.000000195 -0.000000187 -0.000000172 17 6 0.000000074 -0.000000093 -0.000000027 18 6 0.000000024 -0.000000147 -0.000000409 19 6 0.000000260 -0.000000033 0.000000326 20 6 0.000000062 -0.000000160 -0.000000413 21 6 -0.000000317 0.000000002 -0.000000236 22 6 -0.000000472 0.000000133 0.000000145 23 6 -0.000000180 -0.000000005 -0.000000212 24 6 -0.000000130 0.000000044 -0.000000314 25 6 -0.000000191 0.000000057 0.000000167 26 6 -0.000000135 0.000000281 0.000000054 27 6 0.000000240 0.000000167 0.000000271 28 6 0.000000259 0.000000411 -0.000000007 29 6 0.000000072 0.000000209 0.000000011 30 6 -0.000000033 -0.000000082 0.000000261 31 6 0.000000331 0.000000032 -0.000000227 32 1 -0.000000284 0.000000310 0.000000471 33 1 -0.000000211 0.000000023 0.000000018 34 1 0.000000202 -0.000000055 0.000000071 35 1 0.000000063 -0.000000315 -0.000000120 36 1 -0.000000134 -0.000000270 -0.000000380 37 1 -0.000000250 -0.000000252 -0.000000107 38 1 -0.000000271 -0.000000133 0.000000107 39 1 0.000000072 0.000000060 0.000000165 40 1 0.000000049 0.000000017 0.000000099 41 1 0.000000347 0.000000149 0.000000174 42 1 0.000000301 0.000000191 0.000000012 43 1 0.000000173 -0.000000120 -0.000000065 44 1 -0.000000030 -0.000000251 0.000000035 45 1 -0.000000280 -0.000000020 0.000000058 46 1 0.000000344 -0.000000031 -0.000000063 47 1 0.000000268 -0.000000209 -0.000000275 48 1 0.000000336 -0.000000035 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000649 RMS 0.000000225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000619 RMS 0.000000148 Search for a local minimum. Step number 263 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 DE= 4.46D-11 DEPred=-6.34D-12 R=-7.03D+00 Trust test=-7.03D+00 RLast= 5.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 1 1 -1 1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00000 0.00024 0.00116 0.00131 0.00250 Eigenvalues --- 0.00303 0.00434 0.00743 0.00931 0.01034 Eigenvalues --- 0.01316 0.01396 0.01481 0.01626 0.01718 Eigenvalues --- 0.01788 0.01909 0.01926 0.01976 0.02045 Eigenvalues --- 0.02108 0.02122 0.02164 0.02176 0.02212 Eigenvalues --- 0.02272 0.02351 0.02503 0.02722 0.02759 Eigenvalues --- 0.02846 0.03044 0.03169 0.03667 0.04011 Eigenvalues --- 0.04356 0.04474 0.04674 0.04793 0.05112 Eigenvalues --- 0.05165 0.05479 0.05519 0.06441 0.06516 Eigenvalues --- 0.07197 0.07913 0.08056 0.08675 0.09389 Eigenvalues --- 0.11162 0.11692 0.12126 0.12729 0.13228 Eigenvalues --- 0.13254 0.13850 0.13925 0.14402 0.14813 Eigenvalues --- 0.15092 0.15219 0.15557 0.15642 0.16017 Eigenvalues --- 0.16347 0.16743 0.17001 0.17730 0.18298 Eigenvalues --- 0.19198 0.19244 0.19970 0.20764 0.20849 Eigenvalues --- 0.21898 0.22139 0.22227 0.22485 0.22686 Eigenvalues --- 0.23370 0.23637 0.23768 0.24443 0.25044 Eigenvalues --- 0.26002 0.26867 0.27269 0.28269 0.28593 Eigenvalues --- 0.30115 0.30499 0.30955 0.31157 0.32187 Eigenvalues --- 0.32981 0.33271 0.33862 0.34214 0.34557 Eigenvalues --- 0.34892 0.35006 0.35268 0.35503 0.35546 Eigenvalues --- 0.35621 0.35857 0.35910 0.36078 0.36391 Eigenvalues --- 0.36810 0.37061 0.37585 0.38760 0.39022 Eigenvalues --- 0.39681 0.40324 0.40848 0.41687 0.43136 Eigenvalues --- 0.43410 0.45172 0.45419 0.46028 0.46772 Eigenvalues --- 0.47336 0.47545 0.48339 0.48710 0.49962 Eigenvalues --- 0.50275 0.51585 0.52546 0.55110 0.56065 Eigenvalues --- 0.61138 0.62444 1.20629 Eigenvalue 1 is 4.99D-10 Eigenvector: D34 D33 D35 D37 D36 1 0.22826 0.22624 0.20512 0.19232 0.19030 D31 D30 D54 D60 D56 1 0.18507 0.18305 -0.18275 -0.18117 -0.17965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-3.44410055D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00010043 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 3.28311 -0.00000 0.00000 -0.00001 -0.00001 3.28311 R2 3.25236 -0.00000 0.00000 -0.00001 -0.00001 3.25235 R3 2.56799 -0.00000 0.00000 0.00000 0.00000 2.56800 R4 2.53436 0.00000 0.00000 0.00001 0.00001 2.53437 R5 2.65095 0.00000 0.00000 0.00000 0.00000 2.65095 R6 1.84004 0.00000 0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 -0.00000 0.00000 -0.00001 -0.00001 2.55413 R8 2.54570 0.00000 0.00000 0.00001 0.00001 2.54571 R9 2.72666 -0.00000 0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 -0.00000 0.00000 -0.00000 -0.00000 2.48936 R11 2.56827 -0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 0.00000 0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 -0.00000 0.00000 -0.00002 -0.00002 2.60919 R15 2.18567 0.00000 0.00000 -0.00001 -0.00001 2.18566 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04205 R18 2.93059 0.00000 0.00000 0.00001 0.00001 2.93059 R19 2.06057 -0.00000 0.00000 -0.00001 -0.00001 2.06057 R20 2.05881 0.00000 0.00000 -0.00000 -0.00000 2.05880 R21 2.95057 -0.00000 0.00000 -0.00001 -0.00001 2.95057 R22 2.87829 0.00000 0.00000 -0.00000 -0.00000 2.87828 R23 2.89797 -0.00000 0.00000 0.00000 0.00000 2.89798 R24 2.84359 -0.00000 0.00000 0.00002 0.00002 2.84361 R25 2.06386 -0.00000 0.00000 0.00000 0.00000 2.06386 R26 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 0.00000 0.00000 0.00001 0.00001 2.06392 R28 2.06258 0.00000 0.00000 0.00001 0.00001 2.06259 R29 2.57710 -0.00000 0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 -0.00000 0.00000 -0.00001 -0.00001 2.03926 R31 2.78286 -0.00000 0.00000 -0.00000 -0.00000 2.78285 R32 2.71120 0.00000 0.00000 0.00002 0.00002 2.71122 R33 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 0.00000 0.00000 0.00001 0.00001 2.64087 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63929 0.00000 0.00000 0.00000 0.00000 2.63930 R40 2.61617 -0.00000 0.00000 0.00000 0.00000 2.61617 R41 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 -0.00000 0.00000 -0.00001 -0.00001 2.04644 R43 2.62958 0.00000 0.00000 0.00002 0.00002 2.62959 R44 2.63054 -0.00000 0.00000 0.00000 0.00000 2.63054 R45 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R46 2.04317 0.00000 0.00000 0.00000 0.00000 2.04318 R47 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R51 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04714 A1 1.55983 -0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.87129 0.00000 0.00000 -0.00001 -0.00001 1.87128 A3 1.91139 0.00000 0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 -0.00000 0.00000 -0.00000 -0.00000 2.10248 A5 2.26616 0.00000 0.00000 0.00000 0.00000 2.26616 A6 1.78736 0.00000 0.00000 0.00001 0.00001 1.78737 A7 1.78766 0.00000 0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 0.00000 0.00000 0.00001 0.00001 1.96261 A9 2.00995 -0.00000 0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 -0.00000 0.00000 0.00000 0.00000 2.12365 A11 2.14956 0.00000 0.00000 0.00000 0.00000 2.14956 A12 1.92835 -0.00000 0.00000 0.00000 0.00000 1.92835 A13 2.14303 0.00000 0.00000 0.00000 0.00000 2.14303 A14 2.21180 0.00000 0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 0.00000 0.00000 0.00001 0.00001 1.95292 A16 1.91093 -0.00000 0.00000 -0.00001 -0.00001 1.91093 A17 1.85398 -0.00000 0.00000 0.00001 0.00001 1.85400 A18 1.92479 -0.00000 0.00000 -0.00000 -0.00000 1.92479 A19 1.91805 0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.90135 -0.00000 0.00000 -0.00001 -0.00001 1.90134 A21 1.91807 0.00000 0.00000 0.00001 0.00001 1.91807 A22 1.92542 -0.00000 0.00000 0.00000 0.00000 1.92543 A23 1.86601 -0.00000 0.00000 0.00001 0.00001 1.86602 A24 1.91940 -0.00000 0.00000 -0.00000 -0.00000 1.91940 A25 1.90638 -0.00000 0.00000 -0.00001 -0.00001 1.90637 A26 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A27 1.93838 0.00000 0.00000 0.00000 0.00000 1.93838 A28 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A29 1.88523 -0.00000 0.00000 0.00000 0.00000 1.88523 A30 1.91050 0.00000 0.00000 0.00000 0.00000 1.91051 A31 1.90815 -0.00000 0.00000 0.00000 0.00000 1.90815 A32 1.89248 0.00000 0.00000 -0.00001 -0.00001 1.89247 A33 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A34 1.93145 0.00000 0.00000 -0.00001 -0.00001 1.93144 A35 1.93000 0.00000 0.00000 0.00001 0.00001 1.93001 A36 1.90149 0.00000 0.00000 -0.00001 -0.00001 1.90149 A37 1.89358 0.00000 0.00000 -0.00000 -0.00000 1.89357 A38 1.89263 -0.00000 0.00000 0.00000 0.00000 1.89263 A39 1.98376 -0.00000 0.00000 -0.00001 -0.00001 1.98375 A40 2.13780 -0.00000 0.00000 -0.00001 -0.00001 2.13779 A41 2.16148 0.00000 0.00000 0.00002 0.00002 2.16150 A42 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92861 A43 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A44 2.23918 0.00000 0.00000 0.00000 0.00000 2.23918 A45 1.98987 0.00000 0.00000 0.00000 0.00000 1.98988 A46 2.08302 -0.00000 0.00000 0.00000 0.00000 2.08303 A47 2.21023 -0.00000 0.00000 -0.00001 -0.00001 2.21022 A48 2.11537 0.00000 0.00000 -0.00000 -0.00000 2.11537 A49 2.09193 -0.00000 0.00000 0.00001 0.00001 2.09194 A50 2.07588 0.00000 0.00000 -0.00000 -0.00000 2.07588 A51 2.10804 -0.00000 0.00000 0.00000 0.00000 2.10804 A52 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A53 2.07874 -0.00000 0.00000 -0.00000 -0.00000 2.07874 A54 2.09142 -0.00000 0.00000 -0.00000 -0.00000 2.09142 A55 2.10213 0.00000 0.00000 0.00001 0.00001 2.10213 A56 2.08959 0.00000 0.00000 -0.00000 -0.00000 2.08959 A57 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A58 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A59 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A60 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A61 2.08973 -0.00000 0.00000 -0.00001 -0.00001 2.08973 A62 2.10055 0.00000 0.00000 0.00001 0.00001 2.10056 A63 2.10640 0.00000 0.00000 0.00000 0.00000 2.10640 A64 2.08099 -0.00000 0.00000 -0.00000 -0.00000 2.08099 A65 2.09578 -0.00000 0.00000 0.00000 0.00000 2.09578 A66 2.10508 0.00000 0.00000 0.00001 0.00001 2.10510 A67 2.13234 -0.00000 0.00000 -0.00001 -0.00001 2.13233 A68 2.04530 -0.00000 0.00000 -0.00001 -0.00001 2.04530 A69 2.09118 -0.00000 0.00000 -0.00000 -0.00000 2.09118 A70 2.09001 0.00000 0.00000 -0.00000 -0.00000 2.09001 A71 2.10194 0.00000 0.00000 0.00000 0.00000 2.10194 A72 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 A73 2.07411 0.00000 0.00000 -0.00000 -0.00000 2.07410 A74 2.13734 -0.00000 0.00000 0.00000 0.00000 2.13734 A75 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 A76 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A77 2.12621 0.00000 0.00000 -0.00000 -0.00000 2.12621 A78 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A79 2.12719 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A80 2.07795 -0.00000 0.00000 0.00000 0.00000 2.07795 A81 2.07980 -0.00000 0.00000 -0.00001 -0.00001 2.07979 A82 2.05327 -0.00000 0.00000 0.00000 0.00000 2.05327 A83 2.15009 0.00000 0.00000 0.00000 0.00000 2.15009 A84 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13950 A85 3.14453 0.00000 0.00000 0.00006 0.00006 3.14459 D1 -0.00088 0.00000 0.00000 0.00002 0.00002 -0.00087 D2 3.12333 0.00000 0.00000 0.00005 0.00005 3.12338 D3 0.00786 -0.00000 0.00000 -0.00001 -0.00001 0.00785 D4 -3.11157 -0.00000 0.00000 -0.00001 -0.00001 -3.11158 D5 1.15828 -0.00000 0.00000 0.00009 0.00009 1.15837 D6 -0.96101 0.00000 0.00000 0.00009 0.00009 -0.96092 D7 -3.05787 -0.00000 0.00000 0.00008 0.00008 -3.05778 D8 0.00897 -0.00000 0.00000 0.00001 0.00001 0.00898 D9 3.07335 0.00000 0.00000 -0.00005 -0.00005 3.07330 D10 -0.01112 -0.00000 0.00000 -0.00002 -0.00002 -0.01113 D11 3.13155 -0.00000 0.00000 -0.00003 -0.00003 3.13152 D12 -3.06600 -0.00000 0.00000 0.00004 0.00004 -3.06596 D13 0.07666 -0.00000 0.00000 0.00003 0.00003 0.07669 D14 -1.59052 -0.00000 0.00000 0.00007 0.00007 -1.59045 D15 2.55320 -0.00000 0.00000 0.00007 0.00007 2.55327 D16 0.50265 0.00000 0.00000 0.00008 0.00008 0.50273 D17 1.45624 -0.00000 0.00000 0.00000 0.00000 1.45624 D18 -0.68323 0.00000 0.00000 0.00001 0.00001 -0.68323 D19 -2.73378 0.00000 0.00000 0.00001 0.00001 -2.73377 D20 -0.00429 0.00000 0.00000 0.00001 0.00001 -0.00429 D21 3.13073 -0.00000 0.00000 -0.00002 -0.00002 3.13072 D22 -0.00208 -0.00000 0.00000 -0.00002 -0.00002 -0.00209 D23 -3.13699 0.00000 0.00000 0.00001 0.00001 -3.13699 D24 0.00781 0.00000 0.00000 0.00002 0.00002 0.00783 D25 -3.13491 0.00000 0.00000 0.00003 0.00003 -3.13488 D26 -0.00636 -0.00000 0.00000 -0.00002 -0.00002 -0.00637 D27 -3.13030 -0.00000 0.00000 -0.00005 -0.00005 -3.13035 D28 0.01278 -0.00000 0.00000 0.00001 0.00001 0.01279 D29 -3.13988 -0.00000 0.00000 0.00001 0.00001 -3.13987 D30 0.88829 0.00000 0.00000 0.00012 0.00012 0.88841 D31 3.01117 0.00000 0.00000 0.00013 0.00013 3.01130 D32 -1.15368 0.00000 0.00000 0.00012 0.00012 -1.15356 D33 3.01984 0.00000 0.00000 0.00012 0.00012 3.01996 D34 -1.14046 -0.00000 0.00000 0.00012 0.00012 -1.14034 D35 0.97787 0.00000 0.00000 0.00011 0.00011 0.97799 D36 -1.16693 -0.00000 0.00000 0.00010 0.00010 -1.16683 D37 0.95596 -0.00000 0.00000 0.00010 0.00010 0.95606 D38 3.07429 -0.00000 0.00000 0.00010 0.00010 3.07438 D39 -1.01743 -0.00000 0.00000 -0.00006 -0.00006 -1.01749 D40 1.10609 0.00000 0.00000 -0.00005 -0.00005 1.10604 D41 -3.10976 -0.00000 0.00000 -0.00007 -0.00007 -3.10983 D42 -3.13592 -0.00000 0.00000 -0.00006 -0.00006 -3.13599 D43 -1.01240 -0.00000 0.00000 -0.00006 -0.00006 -1.01246 D44 1.05493 -0.00000 0.00000 -0.00007 -0.00007 1.05486 D45 1.04181 0.00000 0.00000 -0.00005 -0.00005 1.04176 D46 -3.11785 0.00000 0.00000 -0.00004 -0.00004 -3.11790 D47 -1.05052 -0.00000 0.00000 -0.00006 -0.00006 -1.05058 D48 -0.03146 -0.00000 0.00000 0.00005 0.00005 -0.03140 D49 -3.13954 -0.00000 0.00000 0.00003 0.00003 -3.13951 D50 2.04319 0.00000 0.00000 0.00006 0.00006 2.04325 D51 -1.06490 0.00000 0.00000 0.00004 0.00004 -1.06486 D52 -2.12678 -0.00000 0.00000 0.00005 0.00005 -2.12673 D53 1.04832 -0.00000 0.00000 0.00003 0.00003 1.04835 D54 0.99090 -0.00000 0.00000 -0.00005 -0.00005 0.99085 D55 3.08910 -0.00000 0.00000 -0.00006 -0.00006 3.08903 D56 -1.09656 -0.00000 0.00000 -0.00006 -0.00006 -1.09662 D57 -1.14297 0.00000 0.00000 -0.00006 -0.00006 -1.14303 D58 0.95522 0.00000 0.00000 -0.00006 -0.00006 0.95515 D59 3.05275 0.00000 0.00000 -0.00006 -0.00006 3.05269 D60 3.06954 -0.00000 0.00000 -0.00005 -0.00005 3.06949 D61 -1.11546 -0.00000 0.00000 -0.00005 -0.00005 -1.11551 D62 0.98207 -0.00000 0.00000 -0.00005 -0.00005 0.98202 D63 2.39220 -0.00000 0.00000 0.00004 0.00004 2.39223 D64 -0.76856 -0.00000 0.00000 0.00008 0.00008 -0.76849 D65 -1.75108 -0.00000 0.00000 0.00004 0.00004 -1.75104 D66 1.37134 -0.00000 0.00000 0.00008 0.00008 1.37142 D67 0.32929 -0.00000 0.00000 0.00004 0.00004 0.32933 D68 -2.83147 -0.00000 0.00000 0.00008 0.00008 -2.83139 D69 -0.01316 0.00000 0.00000 0.00000 0.00000 -0.01316 D70 3.14045 0.00000 0.00000 0.00000 0.00000 3.14046 D71 3.10428 -0.00000 0.00000 -0.00000 -0.00000 3.10428 D72 -0.02529 0.00000 0.00000 0.00000 0.00000 -0.02529 D73 2.85369 -0.00000 0.00000 -0.00004 -0.00004 2.85366 D74 -0.28886 -0.00000 0.00000 -0.00004 -0.00004 -0.28890 D75 -0.30050 -0.00000 0.00000 -0.00004 -0.00004 -0.30054 D76 2.84013 -0.00000 0.00000 -0.00004 -0.00004 2.84009 D77 3.12811 -0.00000 0.00000 0.00000 0.00000 3.12811 D78 -0.03432 -0.00000 0.00000 -0.00001 -0.00001 -0.03434 D79 -0.01253 0.00000 0.00000 0.00001 0.00001 -0.01252 D80 3.10822 -0.00000 0.00000 -0.00001 -0.00001 3.10821 D81 -3.13129 0.00000 0.00000 0.00001 0.00001 -3.13128 D82 0.00514 0.00000 0.00000 -0.00000 -0.00000 0.00514 D83 0.00936 0.00000 0.00000 0.00000 0.00000 0.00936 D84 -3.13739 -0.00000 0.00000 -0.00001 -0.00001 -3.13740 D85 0.00666 -0.00000 0.00000 -0.00001 -0.00001 0.00665 D86 3.13845 -0.00000 0.00000 -0.00002 -0.00002 3.13844 D87 -3.11429 -0.00000 0.00000 0.00000 0.00000 -3.11429 D88 0.01750 -0.00000 0.00000 -0.00000 -0.00000 0.01749 D89 3.14112 0.00000 0.00000 0.00003 0.00003 3.14114 D90 0.00250 0.00000 0.00000 0.00001 0.00001 0.00251 D91 0.00926 0.00000 0.00000 0.00003 0.00003 0.00929 D92 -3.12936 0.00000 0.00000 0.00001 0.00001 -3.12934 D93 3.13895 -0.00000 0.00000 -0.00002 -0.00002 3.13894 D94 -0.00106 -0.00000 0.00000 -0.00001 -0.00001 -0.00107 D95 -0.00562 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D96 3.13755 0.00000 0.00000 0.00001 0.00001 3.13756 D97 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D98 -3.13678 0.00000 0.00000 0.00001 0.00001 -3.13677 D99 3.13962 -0.00000 0.00000 -0.00001 -0.00001 3.13961 D100 0.00323 0.00000 0.00000 -0.00000 -0.00000 0.00323 D101 -3.11103 -0.00000 0.00000 -0.00005 -0.00005 -3.11108 D102 0.01924 -0.00000 0.00000 -0.00002 -0.00002 0.01922 D103 -0.00132 -0.00000 0.00000 -0.00003 -0.00003 -0.00135 D104 3.12895 -0.00000 0.00000 -0.00000 -0.00000 3.12895 D105 -0.02425 0.00000 0.00000 0.00000 0.00000 -0.02424 D106 3.10847 0.00000 0.00000 0.00004 0.00004 3.10851 D107 -3.13342 0.00000 0.00000 -0.00002 -0.00002 -3.13344 D108 -0.00070 0.00000 0.00000 0.00002 0.00002 -0.00068 D109 -3.14079 0.00000 0.00000 0.00002 0.00002 -3.14077 D110 0.00246 -0.00000 0.00000 0.00002 0.00002 0.00248 D111 0.01220 0.00000 0.00000 -0.00000 -0.00000 0.01220 D112 -3.12774 -0.00000 0.00000 -0.00000 -0.00000 -3.12774 D113 -3.14142 0.00000 0.00000 -0.00001 -0.00001 -3.14143 D114 -0.00177 -0.00000 0.00000 0.00000 0.00000 -0.00177 D115 -0.00149 0.00000 0.00000 -0.00001 -0.00001 -0.00150 D116 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D117 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D118 3.14123 0.00000 0.00000 0.00002 0.00002 3.14125 D119 -3.14016 0.00000 0.00000 -0.00001 -0.00001 -3.14017 D120 0.00162 0.00000 0.00000 0.00001 0.00001 0.00163 D121 3.13450 -0.00000 0.00000 0.00003 0.00003 3.13453 D122 0.00166 -0.00000 0.00000 -0.00001 -0.00001 0.00165 D123 -0.00727 -0.00000 0.00000 0.00001 0.00001 -0.00726 D124 -3.14011 -0.00000 0.00000 -0.00002 -0.00002 -3.14014 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000578 0.000006 NO RMS Displacement 0.000100 0.000004 NO Predicted change in Energy=-6.618589D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003785 7.875724 6.630594 2 9 0 -2.036971 10.798677 2.859778 3 9 0 2.342585 9.517307 -0.057267 4 8 0 1.068590 8.394114 4.422590 5 7 0 1.132103 11.116335 5.112654 6 7 0 2.111276 10.810137 5.992571 7 7 0 2.805720 12.410559 4.556894 8 7 0 -0.505515 7.375280 6.474934 9 7 0 3.789732 4.383121 12.018306 10 6 0 3.087569 11.612273 5.620083 11 6 0 1.571103 12.065182 4.263101 12 6 0 -0.112778 10.386863 5.120469 13 6 0 -0.073812 9.166299 4.164596 14 6 0 -1.363123 8.304718 4.346911 15 6 0 -1.346760 7.084884 3.417668 16 6 0 -1.492453 7.846049 5.774230 17 6 0 -2.215787 7.205824 8.006231 18 6 0 -0.890225 7.012781 7.750470 19 6 0 3.003136 4.832248 11.299081 20 6 0 0.112351 6.461114 8.677359 21 6 0 -0.129562 6.399310 10.052943 22 6 0 0.812050 5.864731 10.914118 23 6 0 2.024158 5.386760 10.408838 24 6 0 2.280256 5.453825 9.037501 25 6 0 1.330443 5.987076 8.183038 26 6 0 0.038977 9.658087 2.727472 27 6 0 1.155340 9.346476 1.957432 28 6 0 1.257536 9.832260 0.665301 29 6 0 0.283557 10.631411 0.093120 30 6 0 -0.835389 10.950658 0.851957 31 6 0 -0.934401 10.461631 2.140462 32 1 0 4.036784 11.628333 6.135999 33 1 0 0.961726 12.462424 3.463994 34 1 0 0.964593 8.014196 5.313069 35 1 0 -2.224792 8.931071 4.106092 36 1 0 -2.763740 6.974621 8.906681 37 1 0 -1.055275 6.790074 10.460452 38 1 0 0.619985 5.822198 11.979985 39 1 0 3.222496 5.086031 8.648002 40 1 0 1.524394 6.036273 7.118755 41 1 0 1.942341 8.734856 2.376415 42 1 0 0.407649 10.991365 -0.920728 43 1 0 -1.632685 11.571951 0.462268 44 1 0 -0.928420 11.056320 4.845623 45 1 0 -0.261909 10.050189 6.145827 46 1 0 -0.449053 6.493766 3.603684 47 1 0 -2.225274 6.458762 3.588078 48 1 0 -1.344101 7.398866 2.372332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.868002 0.000000 3 F 8.718140 5.415863 0.000000 4 O 4.661357 4.227152 4.791007 0.000000 5 N 5.469120 3.901203 5.545290 2.809041 0.000000 6 N 5.931417 5.198315 6.190755 3.064180 1.351589 7 N 7.656063 5.378663 5.465884 4.378069 2.187436 8 N 2.552651 5.209065 7.441075 2.779918 4.305008 9 N 9.347598 12.609063 13.201271 9.010415 10.004359 10 C 7.217169 5.877255 6.097228 3.983316 2.080213 11 C 6.639743 4.073273 5.074686 3.708732 1.347134 12 C 4.116336 2.997138 5.796023 2.419445 1.442886 13 C 4.041222 2.867264 4.877121 1.402823 2.481065 14 C 2.844472 2.980850 5.882128 2.434532 3.836366 15 C 3.700548 3.818363 5.621666 2.925383 5.026961 16 C 1.737345 4.184322 7.176836 2.947244 4.245086 17 C 1.721071 6.279056 9.546816 5.004162 5.905358 18 C 2.542819 6.290223 8.813879 4.101197 5.280819 19 C 8.193938 11.498817 12.302550 7.982198 9.014566 20 C 3.987565 7.568242 9.518821 4.770109 5.951311 21 C 4.706743 8.644898 10.865071 6.092264 6.946120 22 C 6.078920 9.865756 11.664267 6.971622 7.831907 23 C 6.763895 10.137550 11.256205 6.767012 7.853239 24 C 6.291255 9.239597 9.961454 5.604537 6.984748 25 C 4.976205 7.926417 9.021618 4.472512 5.981295 26 C 5.260189 2.372343 3.616794 2.351841 3.001750 27 C 6.426498 3.621321 2.344727 2.644149 3.617785 28 C 7.587596 4.074736 1.341131 4.027553 4.630716 29 C 7.819143 3.614861 2.345942 4.936202 5.113795 30 C 6.895637 2.344833 3.602875 4.786489 4.695957 31 C 5.579476 1.358925 4.057142 3.673514 3.678722 32 H 7.993517 6.950716 6.758941 4.712336 3.121946 33 H 6.840354 3.482142 4.793722 4.181085 2.135196 34 H 4.183667 4.772982 5.744451 0.973707 3.113116 35 H 2.844943 2.253115 6.207911 3.351844 4.130048 36 H 2.459712 7.191428 10.625073 6.067024 6.835644 37 H 4.432058 8.648865 11.384448 6.598448 7.218040 38 H 6.779724 10.723942 12.708918 7.995637 8.686218 39 H 7.114696 9.685033 9.807760 5.782459 7.296095 40 H 4.911852 7.314554 8.017626 3.610606 5.475890 41 H 6.580297 4.508650 2.587515 2.250862 3.716844 42 H 8.852546 4.506165 2.581161 5.977759 6.078005 43 H 7.320537 2.551363 4.504914 5.751494 5.429339 44 H 4.196362 2.288852 6.091499 3.354750 2.078620 45 H 3.532872 3.809094 6.748757 2.735389 2.036512 46 H 4.195075 4.648348 5.507958 2.566158 5.113236 47 H 3.445398 4.404628 6.596103 3.910440 5.940480 48 H 4.595078 3.503768 4.897182 3.318908 5.240279 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344941 6.324333 0.000000 9 N 8.968457 11.003668 7.624378 0.000000 10 C 1.317314 1.359070 5.620776 9.679407 0.000000 11 C 2.204085 1.315248 5.585671 11.139101 2.084753 12 C 2.426137 3.595913 3.325425 9.942568 3.463158 13 C 3.289119 4.355551 2.954958 9.974293 4.253887 14 C 4.588766 5.855021 2.475446 10.038981 5.689424 15 C 5.697864 6.848631 3.184164 10.375647 6.709035 16 C 4.671226 6.386779 1.298713 8.881544 5.931678 17 C 5.980749 8.012659 2.301872 7.754396 7.296305 18 C 5.149673 7.279763 1.380724 6.857954 6.443347 19 C 8.042986 10.145287 6.484600 1.156604 8.844596 20 C 5.487967 7.721940 2.463358 5.385454 6.688295 21 C 6.400263 8.657803 3.727735 4.825820 7.561426 22 C 7.096946 9.340068 4.870738 3.504424 8.138736 23 C 6.994571 9.175502 5.082229 2.591318 7.925909 24 C 6.163622 8.291448 4.244910 3.508578 7.089216 25 C 5.354415 7.522399 2.866265 4.830119 6.426435 26 C 4.035160 4.310192 4.421668 11.323119 4.634647 27 C 4.397553 4.343911 5.201142 11.523719 4.720420 28 C 5.483149 4.918231 6.549575 12.845071 5.573807 29 C 6.178675 5.426965 7.207813 13.912025 6.274702 30 C 5.926930 5.395882 6.671583 13.755422 6.209860 31 C 4.923042 4.860655 5.338272 12.523478 5.441321 32 H 2.097045 2.149644 6.231839 9.335720 1.080479 33 H 3.231907 2.144163 6.090779 12.101612 3.144946 34 H 3.097400 4.825925 1.979738 8.131809 4.188966 35 H 5.088338 6.133197 3.314787 10.929844 6.140211 36 H 6.853393 8.915657 3.342678 7.703640 8.157656 37 H 6.793372 9.019375 4.065594 5.629780 7.990364 38 H 7.934268 10.162982 5.829614 3.481337 8.947753 39 H 6.407145 8.399975 4.884767 3.489238 7.195716 40 H 4.939889 6.988308 2.515547 5.645376 5.981748 41 H 4.172758 4.360127 4.963698 10.738552 4.484691 42 H 7.122421 6.145665 8.282859 14.917304 7.095752 43 H 6.721745 6.096611 7.418538 14.650047 6.991815 44 H 3.258197 3.982603 4.047661 10.873818 4.127594 45 H 2.496600 4.184064 2.706066 9.111392 3.733030 46 H 5.558158 6.819867 3.004053 9.655464 6.540081 47 H 6.597099 7.853241 3.483033 10.562070 7.675547 48 H 6.056610 6.863700 4.187496 11.335597 6.923899 11 12 13 14 15 11 C 0.000000 12 C 2.527308 0.000000 13 C 3.334512 1.550802 0.000000 14 C 4.770513 2.548938 1.561373 0.000000 15 C 5.833700 3.914755 2.551586 1.533544 0.000000 16 C 5.428625 2.964228 2.519231 1.504774 2.480723 17 C 7.208669 4.782183 4.815566 3.914745 4.671696 18 C 6.614124 4.348076 4.261767 3.671097 4.357384 19 C 10.191715 8.873439 8.896768 8.913750 9.279689 20 C 7.281429 5.302231 5.264761 4.932412 5.493855 21 C 8.277477 6.342725 6.506302 6.140933 6.780741 22 C 9.124570 7.407520 7.565788 7.335743 7.895948 23 C 9.087170 7.585142 7.594534 7.532272 7.945009 24 C 8.185831 6.738295 6.562721 6.588129 6.884629 25 C 7.236518 5.551607 5.312934 5.229019 5.575065 26 C 3.240320 2.506108 1.523123 2.533787 3.003001 27 C 3.588918 3.563051 2.532756 3.624572 3.675268 28 C 4.245990 4.694024 3.802770 4.770271 4.680380 29 C 4.593715 5.048873 4.341795 5.120526 5.127222 30 C 4.320796 4.365802 3.838947 4.415224 4.667824 31 C 3.654384 3.092102 2.552571 3.115203 3.633692 32 H 3.127005 4.448754 5.181219 6.588342 7.550814 33 H 1.080608 2.864685 3.525283 4.844686 5.852281 34 H 4.228566 2.612923 1.929926 2.536952 3.130259 35 H 4.925051 2.758423 2.164595 1.092147 2.157145 36 H 8.140486 5.745120 5.875928 4.952009 5.670031 37 H 8.551712 6.506966 6.800552 6.305894 7.054976 38 H 9.971447 8.272005 8.529048 8.267977 8.875569 39 H 8.406129 7.187932 6.900374 7.063090 7.227026 40 H 6.671183 5.059755 4.591120 4.600731 4.800120 41 H 3.845578 3.805584 2.729214 3.872204 3.824239 42 H 5.420221 6.093629 5.424315 6.172659 6.095918 43 H 4.995384 5.041169 4.682358 5.083102 5.380512 44 H 2.757671 1.090406 2.183193 2.830017 4.241034 45 H 3.311311 1.089471 2.177594 2.737780 4.172863 46 H 5.962930 4.191649 2.756422 2.160430 1.090826 47 H 6.804416 4.716020 3.505984 2.174094 1.092179 48 H 5.817897 4.242232 2.819515 2.172531 1.091476 16 17 18 19 20 16 C 0.000000 17 C 2.432062 0.000000 18 C 2.227675 1.363742 0.000000 19 C 7.734164 6.611647 5.701371 0.000000 20 C 3.594662 2.534804 1.472623 4.228862 0.000000 21 C 4.717828 3.031803 2.501267 3.717841 1.398060 22 C 5.971164 4.407055 3.771528 2.452565 2.418334 23 C 6.316189 5.201792 4.266672 1.434718 2.794148 24 C 5.532179 4.934311 3.760152 2.454314 2.417467 25 C 4.150527 3.753978 2.484060 3.720383 1.397432 26 C 3.861541 6.242023 5.752527 10.273629 6.754789 27 C 4.881602 7.248093 6.571892 10.538454 7.387189 28 C 6.132588 8.535302 7.922244 11.879584 8.767505 29 C 6.571717 8.977677 8.550278 12.907361 9.545148 30 C 5.856544 8.192247 7.943511 12.700851 9.071446 31 C 4.511869 6.830042 6.585492 11.448775 7.735040 32 H 6.708875 7.883590 6.941560 8.597245 6.968489 33 H 5.715864 7.639394 7.176504 11.125445 7.994769 34 H 2.505597 4.245162 3.222438 7.079039 3.802214 35 H 2.120444 4.264697 4.329249 9.791358 5.697316 36 H 3.491104 1.079129 2.201894 6.600772 2.930558 37 H 4.823575 2.746422 2.724122 4.583349 2.156614 38 H 6.860740 5.074125 4.646183 2.668902 3.401947 39 H 6.173087 5.871994 4.629514 2.672217 3.400694 40 H 3.766218 4.018011 2.680115 4.594723 2.145601 41 H 4.912528 7.163992 6.314225 9.796407 6.944110 42 H 7.637137 10.045064 9.628254 13.928209 10.617610 43 H 6.489912 8.735814 8.628741 13.577590 9.831252 44 H 3.389143 5.145199 4.978936 9.789961 6.073000 45 H 2.551580 3.920351 3.492207 8.027669 4.407969 46 H 2.761996 4.796957 4.202362 8.596359 5.104745 47 H 2.690883 4.480878 4.406223 9.457345 5.600471 48 H 3.434369 5.704201 5.411047 10.255381 6.538654 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406331 1.397487 0.000000 24 C 2.780700 2.417884 1.396656 0.000000 25 C 2.407924 2.782534 2.407448 1.384416 0.000000 26 C 8.019386 9.055847 9.010470 7.906682 6.701299 27 C 8.710572 9.615749 9.373391 8.157546 7.076327 28 C 10.091432 10.998999 10.737164 9.503177 8.444354 29 C 10.829562 11.836154 11.702567 10.525975 9.386831 30 C 10.289368 11.394200 11.422256 10.340481 9.114424 31 C 8.930709 10.057764 10.142654 9.109406 7.852635 32 H 7.748779 8.151591 7.827200 7.044761 6.583193 33 H 9.020338 9.952703 9.971190 9.051131 8.020939 34 H 5.125567 6.001268 5.830348 4.707214 3.532674 35 H 6.794472 8.060650 8.386914 7.530306 6.158596 36 H 2.929810 4.248285 5.263244 5.269898 4.273317 37 H 1.084299 2.132833 3.384503 3.864728 3.394565 38 H 2.146712 1.083868 2.151699 3.398589 3.866360 39 H 3.864564 3.398809 2.151044 1.083880 2.146610 40 H 3.387747 3.865442 3.390616 2.142932 1.082929 41 H 8.287137 9.077860 8.702658 7.432995 6.453029 42 H 11.907855 12.903855 12.742988 11.547178 10.429430 43 H 10.999847 12.156901 12.270425 11.237313 9.979040 44 H 7.031508 8.173644 8.474137 7.697753 6.475958 45 H 5.349018 6.434909 6.719147 5.995911 4.816088 46 H 6.457858 7.445032 7.324776 6.169033 4.939010 47 H 6.796324 7.952928 8.107381 7.141842 5.829174 48 H 7.840025 8.942296 8.943107 7.832217 6.550621 26 27 28 29 30 26 C 0.000000 27 C 1.391521 0.000000 28 C 2.401618 1.384208 0.000000 29 C 2.819040 2.426257 1.383716 0.000000 30 C 2.439838 2.785404 2.380334 1.389170 0.000000 31 C 1.392023 2.375729 2.716026 2.388274 1.381737 32 H 5.610916 5.565071 6.393640 7.183102 7.219308 33 H 3.042735 3.466461 3.852006 3.895550 3.512520 34 H 3.200696 3.615474 4.999292 5.878902 5.635979 35 H 2.748417 4.026735 4.977729 5.028609 4.074133 36 H 7.296495 8.323277 9.605056 10.016835 9.187273 37 H 8.319968 9.150047 10.514227 11.136871 10.472916 38 H 10.032976 10.637608 12.021195 12.827286 12.339052 39 H 8.129648 8.196844 9.492696 10.610118 10.565917 40 H 5.882803 6.142711 7.491849 8.486137 8.306173 41 H 2.144387 1.081202 2.145033 3.400283 3.866464 42 H 3.901655 3.398309 2.140402 1.082983 2.165459 43 H 3.404185 3.867989 3.379516 2.166303 1.083302 44 H 2.716150 3.950604 4.873583 4.922978 3.996146 45 H 3.453900 4.477327 5.691429 6.104966 5.400442 46 H 3.319465 3.663628 4.763620 5.475480 5.252156 47 H 4.012874 4.735657 5.661544 5.993326 5.440153 48 H 2.672659 3.195704 3.950174 4.277081 3.896864 31 32 33 34 35 31 C 0.000000 32 H 6.483686 0.000000 33 H 3.057810 4.158281 0.000000 34 H 4.434134 4.814307 4.817241 0.000000 35 H 2.805606 7.113584 4.799650 3.531236 0.000000 36 H 7.828630 8.693724 8.580088 5.281593 5.211892 37 H 9.094898 8.248557 9.230074 5.663381 6.806580 38 H 10.988933 8.918401 10.804234 7.026477 8.930624 39 H 9.408769 7.055136 9.294955 4.979363 8.067604 40 H 7.100202 6.208788 7.414128 2.736067 5.613590 41 H 3.363491 5.185882 4.004897 3.177936 4.516114 42 H 3.384169 7.960762 4.657982 6.930652 6.036843 43 H 2.129964 8.021052 4.066235 6.552384 4.538974 44 H 2.769763 5.161929 2.731058 3.613380 2.596954 45 H 4.082214 4.579235 3.808987 2.518543 3.043987 46 H 4.256822 7.273178 6.134711 2.689256 3.057142 47 H 4.448023 8.510566 6.798259 3.945912 2.525995 48 H 3.098733 7.810729 5.669936 3.789014 2.475720 36 37 38 39 40 36 H 0.000000 37 H 2.316703 0.000000 38 H 4.714114 2.460135 0.000000 39 H 6.282412 4.948541 4.291516 0.000000 40 H 4.739754 4.288339 4.949276 2.474895 0.000000 41 H 8.239538 8.838525 10.122289 7.367871 5.472368 42 H 11.080158 12.219748 13.899415 11.591243 9.509644 43 H 9.681056 11.097902 13.068740 11.517212 9.215188 44 H 6.043249 7.052889 8.982912 8.205641 6.031940 45 H 4.831211 5.465690 7.258860 6.560856 4.499888 46 H 5.806098 6.889889 8.470907 6.395869 4.057033 47 H 5.370624 6.979125 8.883964 7.560782 5.167609 48 H 6.700229 8.116140 9.932296 8.098583 5.710819 41 42 43 44 45 41 H 0.000000 42 H 4.279984 0.000000 43 H 4.949129 2.532335 0.000000 44 H 4.441559 5.919468 4.469414 0.000000 45 H 4.560404 7.160329 6.041326 1.773997 0.000000 46 H 3.499633 6.436818 6.087482 4.752799 4.375575 47 H 4.900790 6.914195 6.022172 4.939716 4.826513 48 H 3.547617 5.178698 4.598507 4.434741 4.737078 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771029 1.771525 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338056 0.0735396 0.0655826 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1347509218 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0936441970 Hartrees. 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-44707.chk" B after Tr= 0.000104 -0.000023 0.000012 Rot= 1.000000 0.000000 0.000002 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827039 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003055 0.000001633 -0.000001123 2 9 0.000000086 0.000000431 -0.000001340 3 9 -0.000001547 0.000000988 0.000001985 4 8 -0.000001494 0.000002071 -0.000005119 5 7 0.000002320 0.000000466 -0.000004989 6 7 0.000003535 -0.000000607 0.000004202 7 7 0.000000395 -0.000002561 -0.000000007 8 7 0.000002233 0.000003187 -0.000008253 9 7 0.000005939 -0.000000954 0.000005100 10 6 -0.000002070 0.000002691 0.000001552 11 6 -0.000002753 -0.000001339 0.000002713 12 6 -0.000000747 -0.000000437 -0.000000715 13 6 0.000003245 0.000003490 0.000001076 14 6 -0.000000641 -0.000004157 0.000002985 15 6 -0.000001104 -0.000001437 -0.000001036 16 6 0.000001620 0.000002202 -0.000002497 17 6 -0.000001099 -0.000000150 -0.000000743 18 6 0.000000254 -0.000003193 0.000004370 19 6 -0.000012236 0.000003242 -0.000009986 20 6 0.000000788 -0.000001576 0.000003191 21 6 0.000001525 0.000000700 -0.000000598 22 6 0.000002502 -0.000001045 -0.000000629 23 6 0.000003011 -0.000000469 0.000002214 24 6 -0.000000179 -0.000000688 0.000003015 25 6 -0.000000448 -0.000000609 0.000001538 26 6 0.000002863 -0.000000426 -0.000005888 27 6 -0.000005103 -0.000000297 0.000004408 28 6 0.000002638 0.000000899 0.000000161 29 6 0.000000683 -0.000000586 -0.000000420 30 6 0.000000135 0.000000032 -0.000000396 31 6 -0.000000836 -0.000003738 0.000001305 32 1 -0.000000931 -0.000000102 -0.000000239 33 1 -0.000000823 0.000000866 0.000000428 34 1 0.000001505 -0.000000656 0.000003779 35 1 0.000001092 -0.000001091 -0.000000864 36 1 -0.000001245 -0.000001190 0.000001648 37 1 -0.000001130 -0.000000094 -0.000000050 38 1 -0.000001010 -0.000000431 -0.000000643 39 1 -0.000000687 0.000000879 -0.000000431 40 1 0.000000960 0.000000428 -0.000001869 41 1 -0.000000485 0.000000673 -0.000000187 42 1 0.000000582 0.000000181 0.000000235 43 1 -0.000000524 0.000001041 -0.000000212 44 1 -0.000000455 0.000001100 -0.000001025 45 1 0.000001006 -0.000001044 0.000001220 46 1 -0.000000303 0.000001003 0.000000410 47 1 0.000001882 0.000000912 -0.000001406 48 1 0.000000105 -0.000000238 0.000003131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012236 RMS 0.000002484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008098 RMS 0.000001514 Search for a local minimum. Step number 264 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 DE= 1.86D-09 DEPred=-6.62D-11 R=-2.81D+01 Trust test=-2.81D+01 RLast= 5.40D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 1 1 -1 1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00096 0.00183 0.00188 0.00294 Eigenvalues --- 0.00356 0.00574 0.00661 0.00857 0.01064 Eigenvalues --- 0.01245 0.01335 0.01436 0.01535 0.01756 Eigenvalues --- 0.01796 0.01844 0.01898 0.01959 0.02007 Eigenvalues --- 0.02101 0.02130 0.02148 0.02174 0.02262 Eigenvalues --- 0.02315 0.02387 0.02403 0.02553 0.02610 Eigenvalues --- 0.02999 0.03076 0.03150 0.03692 0.03819 Eigenvalues --- 0.04051 0.04303 0.04440 0.04606 0.04940 Eigenvalues --- 0.05289 0.05377 0.05488 0.06311 0.06693 Eigenvalues --- 0.07038 0.07391 0.07913 0.08701 0.09169 Eigenvalues --- 0.10992 0.11731 0.12049 0.12889 0.13355 Eigenvalues --- 0.13568 0.13633 0.14219 0.14356 0.14876 Eigenvalues --- 0.15151 0.15255 0.15397 0.15530 0.15965 Eigenvalues --- 0.16327 0.17193 0.17694 0.17900 0.18516 Eigenvalues --- 0.19142 0.19479 0.20129 0.20734 0.20849 Eigenvalues --- 0.21875 0.21999 0.22171 0.22427 0.22731 Eigenvalues --- 0.22908 0.23614 0.24045 0.24638 0.25268 Eigenvalues --- 0.26204 0.26833 0.27533 0.28177 0.29011 Eigenvalues --- 0.29676 0.30099 0.31609 0.32126 0.32686 Eigenvalues --- 0.33376 0.33483 0.33759 0.34240 0.34700 Eigenvalues --- 0.34998 0.35122 0.35365 0.35442 0.35578 Eigenvalues --- 0.35619 0.35839 0.35903 0.36079 0.36252 Eigenvalues --- 0.36821 0.37426 0.37443 0.38664 0.38927 Eigenvalues --- 0.39254 0.40208 0.40842 0.41727 0.41818 Eigenvalues --- 0.43215 0.44168 0.45524 0.45909 0.46495 Eigenvalues --- 0.46754 0.47426 0.48666 0.49225 0.50048 Eigenvalues --- 0.50737 0.51041 0.51759 0.53174 0.55680 Eigenvalues --- 0.58400 0.61725 1.23230 Eigenvalue 1 is 7.82D-09 Eigenvector: D75 D73 D76 D74 D5 1 0.25124 0.24650 0.24304 0.23830 -0.21467 D7 D6 D33 D34 D36 1 -0.20899 -0.20589 0.18346 0.16907 0.16757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-1.97423603D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.96888. Iteration 1 RMS(Cart)= 0.00048619 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00001 -0.00008 -0.00007 3.28303 R2 3.25235 0.00000 0.00001 -0.00001 -0.00000 3.25235 R3 2.56800 -0.00000 -0.00000 0.00003 0.00003 2.56802 R4 2.53437 -0.00000 -0.00001 0.00002 0.00001 2.53438 R5 2.65095 -0.00000 -0.00000 0.00003 0.00003 2.65098 R6 1.84004 0.00000 0.00000 0.00003 0.00003 1.84007 R7 2.55413 0.00000 0.00001 -0.00003 -0.00002 2.55412 R8 2.54571 -0.00000 -0.00001 0.00004 0.00003 2.54574 R9 2.72666 0.00000 0.00000 -0.00002 -0.00002 2.72664 R10 2.48936 -0.00000 0.00000 0.00005 0.00005 2.48941 R11 2.56827 -0.00000 -0.00000 0.00002 0.00001 2.56828 R12 2.48546 -0.00000 0.00000 -0.00009 -0.00008 2.48538 R13 2.45421 -0.00000 -0.00000 -0.00001 -0.00001 2.45420 R14 2.60919 0.00001 0.00002 -0.00001 0.00001 2.60920 R15 2.18566 0.00001 0.00001 -0.00003 -0.00002 2.18564 R16 2.04181 -0.00000 -0.00000 0.00001 0.00001 2.04182 R17 2.04205 0.00000 0.00000 -0.00006 -0.00006 2.04200 R18 2.93059 -0.00000 -0.00000 -0.00010 -0.00011 2.93048 R19 2.06057 0.00000 0.00000 -0.00004 -0.00003 2.06053 R20 2.05880 0.00000 0.00000 0.00001 0.00001 2.05881 R21 2.95057 0.00000 0.00001 -0.00002 -0.00002 2.95055 R22 2.87828 -0.00000 0.00000 0.00002 0.00002 2.87831 R23 2.89798 -0.00000 -0.00000 -0.00001 -0.00002 2.89796 R24 2.84361 -0.00001 -0.00002 0.00000 -0.00002 2.84359 R25 2.06386 -0.00000 -0.00000 -0.00005 -0.00005 2.06381 R26 2.06136 -0.00000 -0.00000 0.00004 0.00004 2.06140 R27 2.06392 -0.00000 -0.00001 0.00001 0.00000 2.06392 R28 2.06259 -0.00000 -0.00001 0.00000 -0.00001 2.06258 R29 2.57710 0.00000 0.00000 0.00004 0.00005 2.57715 R30 2.03926 0.00000 0.00001 -0.00001 -0.00000 2.03925 R31 2.78285 0.00000 0.00000 -0.00000 0.00000 2.78285 R32 2.71122 -0.00001 -0.00002 -0.00002 -0.00004 2.71119 R33 2.64195 -0.00000 -0.00000 0.00002 0.00002 2.64197 R34 2.64076 -0.00000 0.00000 0.00003 0.00003 2.64079 R35 2.61441 -0.00000 -0.00000 0.00000 -0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64087 -0.00000 -0.00001 -0.00004 -0.00005 2.64082 R38 2.04821 -0.00000 -0.00000 -0.00000 -0.00001 2.04821 R39 2.63930 -0.00000 -0.00000 0.00000 -0.00000 2.63929 R40 2.61617 -0.00000 -0.00000 -0.00002 -0.00002 2.61614 R41 2.04824 -0.00000 -0.00000 -0.00001 -0.00001 2.04822 R42 2.04644 0.00000 0.00000 -0.00000 0.00000 2.04644 R43 2.62959 -0.00001 -0.00002 0.00000 -0.00001 2.62958 R44 2.63054 -0.00000 -0.00000 -0.00003 -0.00003 2.63051 R45 2.61577 -0.00000 -0.00000 -0.00001 -0.00002 2.61576 R46 2.04318 -0.00000 -0.00000 0.00003 0.00003 2.04320 R47 2.61484 -0.00000 -0.00000 -0.00002 -0.00002 2.61482 R48 2.62515 0.00000 0.00000 -0.00002 -0.00001 2.62514 R49 2.04654 -0.00000 -0.00000 -0.00002 -0.00002 2.04652 R50 2.61110 0.00000 0.00000 -0.00002 -0.00002 2.61109 R51 2.04714 0.00000 0.00000 -0.00001 -0.00001 2.04713 A1 1.55984 -0.00000 -0.00000 0.00005 0.00005 1.55988 A2 1.87128 0.00000 0.00001 0.00006 0.00007 1.87135 A3 1.91139 0.00000 0.00000 -0.00000 0.00000 1.91139 A4 2.10248 0.00000 0.00000 -0.00002 -0.00002 2.10246 A5 2.26616 -0.00000 -0.00000 0.00002 0.00002 2.26618 A6 1.78737 -0.00000 -0.00001 -0.00003 -0.00004 1.78733 A7 1.78766 0.00000 0.00000 -0.00002 -0.00002 1.78765 A8 1.96261 -0.00000 -0.00001 0.00004 0.00004 1.96264 A9 2.00995 0.00000 0.00000 0.00002 0.00002 2.00997 A10 2.12365 -0.00000 -0.00000 -0.00004 -0.00005 2.12361 A11 2.14956 -0.00000 -0.00000 0.00003 0.00003 2.14959 A12 1.92835 -0.00000 -0.00000 0.00003 0.00003 1.92839 A13 2.14303 0.00000 -0.00000 -0.00006 -0.00006 2.14297 A14 2.21180 0.00000 0.00000 0.00002 0.00002 2.21183 A15 1.95292 0.00000 -0.00001 -0.00009 -0.00010 1.95282 A16 1.91093 -0.00000 0.00001 -0.00012 -0.00012 1.91081 A17 1.85400 -0.00000 -0.00001 0.00015 0.00013 1.85413 A18 1.92479 -0.00000 0.00000 0.00002 0.00003 1.92482 A19 1.91805 -0.00000 -0.00000 0.00006 0.00006 1.91812 A20 1.90134 0.00000 0.00001 -0.00001 0.00000 1.90135 A21 1.91807 -0.00000 -0.00001 -0.00000 -0.00001 1.91806 A22 1.92543 0.00000 -0.00000 0.00003 0.00003 1.92546 A23 1.86602 -0.00000 -0.00000 -0.00007 -0.00008 1.86594 A24 1.91940 -0.00000 0.00000 -0.00000 0.00000 1.91940 A25 1.90637 0.00000 0.00001 0.00003 0.00004 1.90640 A26 1.92782 -0.00000 -0.00000 0.00002 0.00001 1.92784 A27 1.93838 0.00000 -0.00000 -0.00008 -0.00008 1.93830 A28 1.92828 0.00000 0.00000 0.00006 0.00006 1.92835 A29 1.88523 -0.00000 -0.00000 0.00007 0.00007 1.88530 A30 1.91051 -0.00000 -0.00000 -0.00010 -0.00011 1.91040 A31 1.90815 0.00000 -0.00000 0.00012 0.00012 1.90827 A32 1.89247 0.00000 0.00001 -0.00007 -0.00006 1.89241 A33 1.91399 -0.00000 -0.00000 -0.00009 -0.00009 1.91390 A34 1.93144 0.00000 0.00001 -0.00000 0.00001 1.93145 A35 1.93001 -0.00000 -0.00001 0.00007 0.00006 1.93007 A36 1.90149 0.00000 0.00001 -0.00003 -0.00002 1.90147 A37 1.89357 0.00000 0.00000 0.00002 0.00002 1.89360 A38 1.89263 -0.00000 -0.00000 0.00003 0.00002 1.89265 A39 1.98375 0.00000 0.00001 -0.00003 -0.00002 1.98373 A40 2.13779 0.00000 0.00001 -0.00007 -0.00007 2.13773 A41 2.16150 -0.00000 -0.00001 0.00010 0.00009 2.16158 A42 1.92861 -0.00000 0.00000 -0.00004 -0.00004 1.92858 A43 2.11514 0.00000 0.00000 0.00002 0.00002 2.11516 A44 2.23918 -0.00000 -0.00000 0.00003 0.00002 2.23920 A45 1.98988 -0.00000 -0.00000 -0.00002 -0.00002 1.98986 A46 2.08303 -0.00000 -0.00000 -0.00002 -0.00002 2.08300 A47 2.21022 0.00000 0.00001 0.00004 0.00004 2.21027 A48 2.11537 0.00000 0.00000 -0.00002 -0.00002 2.11535 A49 2.09194 -0.00000 -0.00001 0.00003 0.00002 2.09196 A50 2.07588 0.00000 0.00000 -0.00000 -0.00000 2.07588 A51 2.10804 -0.00000 -0.00000 -0.00001 -0.00001 2.10803 A52 2.09622 0.00000 -0.00000 0.00002 0.00002 2.09625 A53 2.07874 0.00000 0.00000 -0.00002 -0.00002 2.07872 A54 2.09142 -0.00000 0.00000 0.00000 0.00000 2.09142 A55 2.10213 -0.00000 -0.00000 -0.00001 -0.00001 2.10212 A56 2.08959 0.00000 0.00000 0.00001 0.00001 2.08960 A57 2.09402 -0.00000 -0.00000 -0.00009 -0.00009 2.09393 A58 2.09751 -0.00000 -0.00000 0.00008 0.00007 2.09758 A59 2.09166 0.00000 0.00000 0.00002 0.00002 2.09167 A60 2.09290 -0.00000 0.00000 0.00000 0.00000 2.09290 A61 2.08973 0.00000 0.00001 0.00002 0.00003 2.08975 A62 2.10056 -0.00000 -0.00001 -0.00002 -0.00003 2.10053 A63 2.10640 -0.00000 -0.00000 -0.00001 -0.00001 2.10640 A64 2.08099 0.00000 0.00000 0.00001 0.00001 2.08100 A65 2.09578 -0.00000 -0.00000 -0.00000 -0.00000 2.09577 A66 2.10510 -0.00001 -0.00001 -0.00000 -0.00002 2.10508 A67 2.13233 0.00000 0.00001 0.00003 0.00003 2.13237 A68 2.04530 0.00000 0.00000 -0.00002 -0.00001 2.04528 A69 2.09118 0.00000 0.00000 0.00001 0.00001 2.09119 A70 2.09001 -0.00000 0.00000 -0.00002 -0.00002 2.08999 A71 2.10194 -0.00000 -0.00000 0.00001 0.00001 2.10195 A72 2.07174 -0.00000 -0.00000 0.00000 -0.00000 2.07174 A73 2.07410 0.00000 0.00000 -0.00000 -0.00000 2.07410 A74 2.13734 0.00000 -0.00000 0.00000 0.00000 2.13735 A75 2.06441 -0.00000 -0.00000 -0.00001 -0.00001 2.06440 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2.39230 D64 -0.76849 -0.00000 -0.00007 -0.00012 -0.00019 -0.76868 D65 -1.75104 0.00000 -0.00004 -0.00003 -0.00007 -1.75111 D66 1.37142 -0.00000 -0.00008 -0.00025 -0.00033 1.37109 D67 0.32933 0.00000 -0.00004 0.00002 -0.00002 0.32931 D68 -2.83139 -0.00000 -0.00008 -0.00020 -0.00028 -2.83167 D69 -0.01316 -0.00000 -0.00000 0.00003 0.00003 -0.01313 D70 3.14046 -0.00000 -0.00000 0.00005 0.00005 3.14050 D71 3.10428 -0.00000 0.00000 0.00025 0.00026 3.10453 D72 -0.02529 -0.00000 -0.00000 0.00027 0.00027 -0.02502 D73 2.85366 0.00000 0.00003 -0.00068 -0.00064 2.85301 D74 -0.28890 0.00000 0.00004 -0.00066 -0.00062 -0.28953 D75 -0.30054 0.00000 0.00004 -0.00070 -0.00066 -0.30120 D76 2.84009 0.00000 0.00004 -0.00069 -0.00064 2.83944 D77 3.12811 -0.00000 -0.00000 0.00017 0.00017 3.12828 D78 -0.03434 0.00000 0.00001 -0.00000 0.00001 -0.03433 D79 -0.01252 -0.00000 -0.00001 0.00016 0.00015 -0.01237 D80 3.10821 0.00000 0.00001 -0.00002 -0.00001 3.10820 D81 -3.13128 -0.00000 -0.00001 0.00001 0.00000 -3.13128 D82 0.00514 0.00000 0.00000 -0.00005 -0.00005 0.00509 D83 0.00936 0.00000 -0.00000 0.00002 0.00002 0.00938 D84 -3.13740 0.00000 0.00001 -0.00004 -0.00003 -3.13743 D85 0.00665 0.00000 0.00001 -0.00018 -0.00017 0.00648 D86 3.13844 0.00000 0.00002 -0.00015 -0.00014 3.13830 D87 -3.11429 -0.00000 -0.00000 -0.00001 -0.00001 -3.11430 D88 0.01749 0.00000 0.00000 0.00002 0.00002 0.01752 D89 3.14114 -0.00000 -0.00003 -0.00004 -0.00007 3.14107 D90 0.00251 -0.00000 -0.00001 0.00003 0.00001 0.00253 D91 0.00929 -0.00000 -0.00003 -0.00007 -0.00010 0.00918 D92 -3.12934 -0.00000 -0.00001 -0.00000 -0.00002 -3.12936 D93 3.13894 0.00000 0.00002 0.00022 0.00024 3.13918 D94 -0.00107 0.00000 0.00001 0.00018 0.00019 -0.00088 D95 -0.00563 -0.00000 0.00000 0.00015 0.00016 -0.00547 D96 3.13756 -0.00000 -0.00001 0.00011 0.00010 3.13766 D97 -0.00039 0.00000 0.00000 -0.00018 -0.00017 -0.00056 D98 -3.13677 -0.00000 -0.00001 -0.00011 -0.00012 -3.13689 D99 3.13961 0.00000 0.00001 -0.00013 -0.00012 3.13948 D100 0.00323 -0.00000 0.00000 -0.00007 -0.00007 0.00316 D101 -3.11108 0.00000 0.00005 -0.00023 -0.00018 -3.11126 D102 0.01922 0.00000 0.00002 -0.00013 -0.00011 0.01911 D103 -0.00135 0.00000 0.00002 -0.00009 -0.00007 -0.00142 D104 3.12895 0.00000 0.00000 0.00000 0.00001 3.12896 D105 -0.02424 -0.00000 -0.00000 0.00019 0.00018 -0.02406 D106 3.10851 -0.00000 -0.00004 0.00035 0.00031 3.10883 D107 -3.13344 -0.00000 0.00002 0.00005 0.00007 -3.13337 D108 -0.00068 -0.00000 -0.00002 0.00022 0.00020 -0.00048 D109 -3.14077 -0.00000 -0.00002 -0.00008 -0.00010 -3.14086 D110 0.00248 -0.00000 -0.00002 -0.00009 -0.00011 0.00237 D111 0.01220 0.00000 0.00000 -0.00017 -0.00017 0.01203 D112 -3.12774 0.00000 0.00000 -0.00019 -0.00019 -3.12792 D113 -3.14143 0.00000 0.00001 0.00014 0.00015 -3.14128 D114 -0.00177 -0.00000 -0.00000 0.00020 0.00020 -0.00157 D115 -0.00150 0.00000 0.00001 0.00015 0.00016 -0.00133 D116 3.13816 0.00000 -0.00000 0.00022 0.00022 3.13838 D117 -0.00055 0.00000 -0.00000 -0.00003 -0.00003 -0.00058 D118 3.14125 -0.00000 -0.00002 -0.00008 -0.00010 3.14115 D119 -3.14017 0.00000 0.00001 -0.00010 -0.00009 -3.14025 D120 0.00163 -0.00000 -0.00001 -0.00015 -0.00015 0.00147 D121 3.13453 -0.00000 -0.00003 0.00001 -0.00002 3.13451 D122 0.00165 0.00000 0.00001 -0.00016 -0.00015 0.00150 D123 -0.00726 -0.00000 -0.00001 0.00006 0.00005 -0.00721 D124 -3.14014 0.00000 0.00002 -0.00011 -0.00009 -3.14022 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002787 0.000006 NO RMS Displacement 0.000486 0.000004 NO Predicted change in Energy=-2.720324D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003620 7.875806 6.630499 2 9 0 -2.037269 10.798597 2.859551 3 9 0 2.342513 9.517740 -0.057367 4 8 0 1.068817 8.394644 4.422448 5 7 0 1.132185 11.116483 5.112663 6 7 0 2.111211 10.810172 5.992691 7 7 0 2.805910 12.410683 4.557169 8 7 0 -0.505364 7.375510 6.475088 9 7 0 3.789550 4.383202 12.018585 10 6 0 3.087556 11.612385 5.620412 11 6 0 1.571376 12.065335 4.263191 12 6 0 -0.112786 10.387183 5.120380 13 6 0 -0.073744 9.166657 4.164555 14 6 0 -1.362922 8.304915 4.346982 15 6 0 -1.346204 7.084929 3.417960 16 6 0 -1.492226 7.846315 5.774315 17 6 0 -2.215825 7.205687 8.006144 18 6 0 -0.890201 7.012729 7.750509 19 6 0 3.002947 4.832008 11.299187 20 6 0 0.112312 6.460887 8.677362 21 6 0 -0.129434 6.399486 10.053004 22 6 0 0.812188 5.864926 10.914180 23 6 0 2.024020 5.386393 10.408838 24 6 0 2.279889 5.452876 9.037432 25 6 0 1.330177 5.986289 8.182979 26 6 0 0.038927 9.658388 2.727389 27 6 0 1.155335 9.346926 1.957368 28 6 0 1.257348 9.832459 0.665138 29 6 0 0.283075 10.631107 0.092781 30 6 0 -0.835891 10.950254 0.851617 31 6 0 -0.934640 10.461598 2.140274 32 1 0 4.036661 11.628432 6.136542 33 1 0 0.962083 12.462650 3.464096 34 1 0 0.964836 8.014354 5.312787 35 1 0 -2.224709 8.931049 4.106146 36 1 0 -2.763863 6.974490 8.906543 37 1 0 -1.054938 6.790682 10.460578 38 1 0 0.620305 5.822824 11.980093 39 1 0 3.221884 5.084556 8.647860 40 1 0 1.523998 6.035137 7.118656 41 1 0 1.942494 8.735547 2.376443 42 1 0 0.406908 10.990729 -0.921205 43 1 0 -1.633372 11.571238 0.461831 44 1 0 -0.928197 11.056798 4.845303 45 1 0 -0.262243 10.050594 6.145724 46 1 0 -0.448438 6.493989 3.604375 47 1 0 -2.224655 6.458700 3.588312 48 1 0 -1.343324 7.398669 2.372554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867915 0.000000 3 F 8.718064 5.415856 0.000000 4 O 4.661484 4.227223 4.790865 0.000000 5 N 5.469068 3.901668 5.545276 2.808705 0.000000 6 N 5.931172 5.198711 6.190887 3.063825 1.351579 7 N 7.656008 5.379323 5.466059 4.377695 2.187437 8 N 2.552593 5.209258 7.441272 2.780290 4.304957 9 N 9.347561 12.609402 13.201743 9.010846 10.004519 10 C 7.216975 5.877792 6.097525 3.982999 2.080193 11 C 6.639796 4.073960 5.074654 3.708355 1.347149 12 C 4.116357 2.997373 5.795990 2.419403 1.442876 13 C 4.041207 2.867350 4.877109 1.402840 2.480926 14 C 2.844376 2.980880 5.882133 2.434564 3.836241 15 C 3.700395 3.818471 5.621664 2.925180 5.026715 16 C 1.737306 4.184363 7.176866 2.947398 4.244916 17 C 1.721070 6.279197 9.546950 5.004535 5.905568 18 C 2.542806 6.290472 8.814105 4.101638 5.281011 19 C 8.193912 11.499192 12.302991 7.982654 9.014846 20 C 3.987565 7.568577 9.519120 4.770599 5.951621 21 C 4.706804 8.645102 10.865249 6.092587 6.946129 22 C 6.078976 9.865980 11.664467 6.971938 7.831912 23 C 6.763889 10.137938 11.256595 6.767485 7.853584 24 C 6.291215 9.240173 9.962049 5.605245 6.985519 25 C 4.976170 7.926972 9.022155 4.473262 5.982051 26 C 5.260129 2.372369 3.616788 2.351797 3.001797 27 C 6.426450 3.621327 2.344723 2.644040 3.617700 28 C 7.587482 4.074724 1.341135 4.027435 4.630860 29 C 7.818939 3.614840 2.345936 4.936109 5.114273 30 C 6.895416 2.344804 3.602860 4.786427 4.696538 31 C 5.579348 1.358940 4.057121 3.673481 3.679095 32 H 7.993232 6.951254 6.759414 4.712070 3.121923 33 H 6.840471 3.482910 4.793619 4.180730 2.135152 34 H 4.183803 4.773156 5.744277 0.973723 3.113079 35 H 2.844750 2.253191 6.207944 3.351880 4.130126 36 H 2.459722 7.191513 10.625200 6.067403 6.835848 37 H 4.432196 8.648929 11.384494 6.598640 7.217774 38 H 6.779803 10.724053 12.709007 7.995838 8.685991 39 H 7.114614 9.685736 9.808537 5.783294 7.297164 40 H 4.911791 7.315269 8.018341 3.611648 5.477007 41 H 6.580288 4.508668 2.587523 2.250703 3.716498 42 H 8.852269 4.506110 2.581178 5.977659 6.078602 43 H 7.320264 2.551307 4.504896 5.751440 5.430041 44 H 4.196786 2.289088 6.091175 3.354688 2.078513 45 H 3.532685 3.809089 6.748854 2.735612 2.036606 46 H 4.194735 4.648527 5.508252 2.565890 5.112803 47 H 3.445268 4.404647 6.596039 3.910322 5.940283 48 H 4.595034 3.504032 4.896976 3.318502 5.240084 6 7 8 9 10 6 N 0.000000 7 N 2.259417 0.000000 8 N 4.344661 6.324233 0.000000 9 N 8.968509 11.003668 7.624339 0.000000 10 C 1.317340 1.359077 5.620556 9.679384 0.000000 11 C 2.204093 1.315204 5.585678 11.139191 2.084709 12 C 2.426110 3.595907 3.325587 9.942899 3.463140 13 C 3.288958 4.355486 2.955176 9.974580 4.253812 14 C 4.588493 5.854970 2.475486 10.038988 5.689264 15 C 5.697402 6.848468 3.183941 10.375261 6.708717 16 C 4.670856 6.386617 1.298705 8.881509 5.931388 17 C 5.980765 8.012817 2.301880 7.754394 7.296338 18 C 5.149658 7.279874 1.380728 6.857912 6.443345 19 C 8.043167 10.145439 6.484565 1.156592 8.844724 20 C 5.488109 7.722146 2.463346 5.385408 6.688419 21 C 6.400061 8.657652 3.727658 4.825696 7.561164 22 C 7.096758 9.339885 4.870662 3.504268 8.138461 23 C 6.994808 9.175731 5.082201 2.591287 7.926103 24 C 6.164375 8.292197 4.244969 3.508639 7.089986 25 C 5.355112 7.523106 2.866363 4.830142 6.427136 26 C 4.035240 4.310385 4.421881 11.323474 4.634849 27 C 4.397569 4.343958 5.201365 11.524136 4.720559 28 C 5.483413 4.918658 6.549754 12.845513 5.574275 29 C 6.179246 5.427923 7.207939 13.912457 6.275566 30 C 5.927535 5.396914 6.671691 13.755800 6.210737 31 C 4.923396 4.861279 5.338429 12.523813 5.441850 32 H 2.097046 2.149671 6.231529 9.335569 1.080485 33 H 3.231868 2.144110 6.090851 12.101707 3.144883 34 H 3.097264 4.825787 1.980039 8.132158 4.188842 35 H 5.088257 6.133385 3.314776 10.929818 6.140254 36 H 6.853418 8.915807 3.342694 7.703686 8.157685 37 H 6.792851 9.018914 4.065488 5.629600 7.989761 38 H 7.933815 10.162507 5.829498 3.481106 8.947171 39 H 6.408291 8.401126 4.884853 3.489402 7.196946 40 H 4.941009 6.989428 2.515769 5.645433 5.982904 41 H 4.172503 4.359780 4.963930 10.738967 4.484496 42 H 7.123145 6.146874 8.282946 14.917768 7.096836 43 H 6.722465 6.097843 7.418611 14.650409 6.992840 44 H 3.258116 3.982409 4.048069 10.874280 4.127437 45 H 2.496731 4.184148 2.706227 9.111907 3.733135 46 H 5.557453 6.819521 3.003549 9.654785 6.539543 47 H 6.596672 7.853112 3.482811 10.561621 7.675251 48 H 6.056199 6.863598 4.187301 11.335137 6.923632 11 12 13 14 15 11 C 0.000000 12 C 2.527325 0.000000 13 C 3.334439 1.550745 0.000000 14 C 4.770522 2.548887 1.561364 0.000000 15 C 5.833621 3.914644 2.551500 1.533534 0.000000 16 C 5.428562 2.964202 2.519270 1.504764 2.480613 17 C 7.208937 4.782502 4.815779 3.914743 4.671430 18 C 6.614346 4.348436 4.262050 3.671131 4.357079 19 C 10.191940 8.873861 8.897088 8.913756 9.279251 20 C 7.281731 5.302697 5.265096 4.932438 5.493452 21 C 8.277471 6.342932 6.506471 6.140915 6.780426 22 C 9.124532 7.407733 7.565959 7.335717 7.895593 23 C 9.087471 7.585621 7.594872 7.532281 7.944547 24 C 8.186573 6.739108 6.563283 6.588210 6.884084 25 C 7.237245 5.552434 5.313517 5.229118 5.574534 26 C 3.240444 2.506106 1.523135 2.533802 3.003027 27 C 3.588824 3.562992 2.532747 3.624591 3.675276 28 C 4.246214 4.694057 3.802765 4.770239 4.680324 29 C 4.594458 5.049055 4.341806 5.120420 5.127060 30 C 4.321710 4.366036 3.838964 4.415105 4.667683 31 C 3.654978 3.092251 2.552593 3.115167 3.633698 32 H 3.126973 4.448730 5.181168 6.588155 7.550454 33 H 1.080579 2.864643 3.525216 4.844780 5.852367 34 H 4.228474 2.613161 1.929997 2.536860 3.129714 35 H 4.925310 2.758481 2.164619 1.092119 2.157204 36 H 8.140745 5.745408 5.876120 4.951996 5.669788 37 H 8.551439 6.506934 6.800581 6.305856 7.054778 38 H 9.971161 8.272029 8.529100 8.267911 8.875258 39 H 8.407186 7.188950 6.901068 7.063194 7.226395 40 H 6.672272 5.060877 4.591939 4.600910 4.799508 41 H 3.845131 3.805427 2.729179 3.872240 3.824243 42 H 5.421136 6.093857 5.424317 6.172494 6.095656 43 H 4.996487 5.041453 4.682373 5.082953 5.380347 44 H 2.757511 1.090387 2.183149 2.830224 4.241200 45 H 3.311385 1.089477 2.177592 2.737583 4.172630 46 H 5.962682 4.191407 2.756329 2.160370 1.090847 47 H 6.804386 4.715952 3.505924 2.174091 1.092181 48 H 5.817882 4.242168 2.819376 2.172563 1.091473 16 17 18 19 20 16 C 0.000000 17 C 2.432090 0.000000 18 C 2.227698 1.363767 0.000000 19 C 7.734134 6.611661 5.701338 0.000000 20 C 3.594667 2.534853 1.472623 4.228827 0.000000 21 C 4.717806 3.031934 2.501263 3.717764 1.398071 22 C 5.971133 4.407173 3.771524 2.452463 2.418336 23 C 6.316171 5.201832 4.266659 1.434698 2.794133 24 C 5.532208 4.934302 3.760157 2.454348 2.417463 25 C 4.150580 3.753975 2.484087 3.720386 1.397445 26 C 3.861580 6.242188 5.752784 10.274000 6.755115 27 C 4.881649 7.248263 6.572152 10.538868 7.387519 28 C 6.132587 8.535411 7.922457 11.880009 8.767802 29 C 6.571651 8.977713 8.550440 12.907780 9.545414 30 C 5.856464 8.192268 7.943661 12.701233 9.071703 31 C 4.511858 6.830141 6.585697 11.449129 7.735329 32 H 6.708518 7.883506 6.941439 8.597258 6.968487 33 H 5.715881 7.639697 7.176763 11.125667 7.995087 34 H 2.505674 4.245553 3.222872 7.079421 3.802687 35 H 2.120370 4.264615 4.329232 9.791341 5.697314 36 H 3.491130 1.079127 2.201927 6.600838 2.930646 37 H 4.823551 2.746659 2.724136 4.583241 2.156640 38 H 6.860684 5.074270 4.646169 2.668769 3.401943 39 H 6.173120 5.871940 4.629508 2.672311 3.400676 40 H 3.766328 4.017972 2.680165 4.594741 2.145621 41 H 4.912593 7.164191 6.314495 9.796812 6.944439 42 H 7.637017 10.045040 9.628374 13.928648 10.617850 43 H 6.489797 8.735786 8.628854 13.577958 9.831483 44 H 3.389453 5.145868 4.979573 9.790531 6.073691 45 H 2.551401 3.920605 3.492605 8.028280 4.408569 46 H 2.761688 4.796430 4.201746 8.595601 5.103992 47 H 2.690825 4.480548 4.405859 9.456825 5.599986 48 H 3.434317 5.704019 5.410791 10.254881 6.538265 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406313 1.397463 0.000000 24 C 2.780700 2.417873 1.396654 0.000000 25 C 2.407943 2.782535 2.407435 1.384403 0.000000 26 C 8.019565 9.056038 9.010838 7.907268 6.701873 27 C 8.710761 9.615953 9.373782 8.158159 7.076912 28 C 10.091605 10.999198 10.737551 9.503770 8.444896 29 C 10.829719 11.836347 11.702947 10.526544 9.387335 30 C 10.289513 11.394380 11.422614 10.341026 9.114914 31 C 8.930868 10.057943 10.143004 9.109955 7.853157 32 H 7.748348 8.151138 7.827279 7.045488 6.583824 33 H 9.020370 9.952697 9.971488 9.051829 8.021633 34 H 5.125903 6.001579 5.830763 4.707814 3.533345 35 H 6.794418 8.060595 8.386908 7.530384 6.158685 36 H 2.930054 4.248514 5.263342 5.269902 4.273317 37 H 1.084301 2.132824 3.384478 3.864730 3.394596 38 H 2.146700 1.083865 2.151681 3.398578 3.866357 39 H 3.864557 3.398797 2.151053 1.083874 2.146577 40 H 3.387770 3.865443 3.390604 2.142919 1.082930 41 H 8.287319 9.078051 8.703037 7.433609 6.453620 42 H 11.907998 12.904047 12.743371 11.547741 10.429909 43 H 10.999975 12.157070 12.270770 11.237833 9.979499 44 H 7.031978 8.174089 8.474786 7.698681 6.476912 45 H 5.349305 6.435246 6.719816 5.996951 4.817135 46 H 6.457206 7.444336 7.323970 6.168127 4.938101 47 H 6.796006 7.952567 8.106828 7.141114 5.828461 48 H 7.839719 8.941922 8.942601 7.831626 6.550073 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401610 1.384199 0.000000 29 C 2.819033 2.426241 1.383705 0.000000 30 C 2.439824 2.785377 2.380313 1.389162 0.000000 31 C 1.392007 2.375699 2.716000 2.388261 1.381728 32 H 5.611174 5.565322 6.394245 7.184088 7.220258 33 H 3.042834 3.466311 3.852175 3.896327 3.513559 34 H 3.200693 3.615366 4.999171 5.878831 5.635970 35 H 2.748462 4.026773 4.977730 5.028546 4.074059 36 H 7.296635 8.323437 9.605149 10.016840 9.187252 37 H 8.320006 9.150097 10.514263 11.136892 10.472925 38 H 10.033050 10.637696 12.021282 12.827373 12.339126 39 H 8.130383 8.197628 9.493463 10.610853 10.566615 40 H 5.883588 6.143513 7.492573 8.486798 8.306818 41 H 2.144380 1.081216 2.145042 3.400284 3.866451 42 H 3.901638 3.398295 2.140402 1.082972 2.165429 43 H 3.404164 3.867956 3.379490 2.166291 1.083297 44 H 2.715960 3.950308 4.873335 4.922891 3.996173 45 H 3.453917 4.477388 5.691535 6.105120 5.400558 46 H 3.319646 3.663873 4.763843 5.475596 5.252246 47 H 4.012854 4.735627 5.661408 5.993032 5.439873 48 H 2.672613 3.195525 3.949950 4.276821 3.896729 31 32 33 34 35 31 C 0.000000 32 H 6.484250 0.000000 33 H 3.058475 4.158235 0.000000 34 H 4.434169 4.814171 4.817157 0.000000 35 H 2.805621 7.113589 4.800008 3.531220 0.000000 36 H 7.828689 8.693630 8.580373 5.282007 5.211778 37 H 9.094919 8.247757 9.229862 5.663622 6.806493 38 H 10.989000 8.917604 10.803995 7.026698 8.930522 39 H 9.409461 7.056408 9.295934 4.980030 8.067717 40 H 7.100898 6.209909 7.415152 2.736992 5.613763 41 H 3.363470 5.185814 4.004434 3.177743 4.516157 42 H 3.384137 7.962008 4.658930 6.930566 6.036716 43 H 2.129953 8.022151 4.067505 6.552395 4.538866 44 H 2.769745 5.161771 2.730808 3.613665 2.597326 45 H 4.082238 4.579327 3.808952 2.519084 3.043770 46 H 4.256983 7.272585 6.134668 2.688405 3.057152 47 H 4.447937 8.510211 6.798392 3.945469 2.525997 48 H 3.098792 7.810425 5.670121 3.788355 2.475958 36 37 38 39 40 36 H 0.000000 37 H 2.317161 0.000000 38 H 4.714407 2.460104 0.000000 39 H 6.282351 4.948537 4.291507 0.000000 40 H 4.739691 4.288381 4.949274 2.474851 0.000000 41 H 8.239740 8.838571 10.122363 7.368666 5.473201 42 H 11.080099 12.219753 13.899506 11.591979 9.510265 43 H 9.680974 11.097894 13.068806 11.517883 9.215786 44 H 6.043887 7.053164 8.983182 8.206721 6.033114 45 H 4.831422 5.465653 7.258980 6.562116 4.501239 46 H 5.805605 6.889368 8.470261 6.394881 4.056010 47 H 5.370322 6.979004 8.883700 7.559900 5.166733 48 H 6.700064 8.115968 9.931965 8.097883 5.710187 41 42 43 44 45 41 H 0.000000 42 H 4.279994 0.000000 43 H 4.949112 2.532296 0.000000 44 H 4.441209 5.919416 4.469536 0.000000 45 H 4.560449 7.160523 6.041439 1.773988 0.000000 46 H 3.499850 6.436859 6.087537 4.752819 4.375221 47 H 4.900795 6.913765 6.021839 4.939973 4.826294 48 H 3.547373 5.178326 4.598405 4.434944 4.736903 46 47 48 46 H 0.000000 47 H 1.776641 0.000000 48 H 1.771059 1.771539 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338098 0.0735351 0.0655799 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1097526956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0686469538 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000031 0.000166 -0.000181 Rot= 1.000000 -0.000005 0.000001 0.000001 Ang= -0.00 deg. B after Tr= 0.000058 0.000205 -0.000237 Rot= 1.000000 -0.000007 0.000002 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827033 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000027873 0.000002918 0.000010604 2 9 0.000012923 -0.000006922 0.000003375 3 9 -0.000005595 -0.000003207 0.000001288 4 8 -0.000018738 -0.000019747 0.000021929 5 7 0.000011983 0.000000780 0.000004369 6 7 0.000022583 0.000044979 -0.000000312 7 7 0.000032944 -0.000001390 0.000026285 8 7 0.000025736 -0.000013806 -0.000024351 9 7 0.000024078 -0.000020227 0.000022147 10 6 0.000005685 -0.000026570 0.000012071 11 6 -0.000051852 -0.000018206 0.000013998 12 6 0.000008329 0.000018624 -0.000011726 13 6 0.000005861 -0.000009903 -0.000007106 14 6 0.000027301 -0.000019414 0.000005685 15 6 0.000001678 -0.000017098 0.000003066 16 6 -0.000004067 -0.000002257 0.000009867 17 6 0.000027819 0.000008455 -0.000005424 18 6 -0.000014596 0.000008295 -0.000004807 19 6 -0.000012686 0.000016678 -0.000023760 20 6 -0.000001120 -0.000000537 0.000016746 21 6 0.000005846 0.000011551 -0.000010239 22 6 -0.000018481 -0.000000222 -0.000001046 23 6 0.000004737 -0.000005779 0.000000485 24 6 0.000006941 0.000001894 0.000005471 25 6 -0.000020136 0.000000424 -0.000000739 26 6 -0.000002248 -0.000006227 0.000005612 27 6 0.000009120 -0.000011393 0.000008744 28 6 0.000014481 -0.000002897 -0.000004359 29 6 -0.000006589 0.000002612 -0.000000937 30 6 0.000004766 0.000006080 -0.000002643 31 6 -0.000027495 0.000002302 0.000003892 32 1 -0.000001921 0.000000207 -0.000007148 33 1 -0.000010311 0.000007839 -0.000019659 34 1 0.000002467 0.000017798 -0.000003290 35 1 -0.000007622 0.000011469 -0.000016463 36 1 -0.000001802 -0.000009032 0.000001258 37 1 -0.000002891 0.000000345 -0.000005641 38 1 -0.000000320 -0.000001068 0.000001803 39 1 0.000006132 0.000001731 0.000001527 40 1 -0.000001160 0.000001956 -0.000002753 41 1 -0.000006340 0.000008325 -0.000005646 42 1 0.000006927 0.000006127 -0.000005277 43 1 -0.000004417 0.000000992 -0.000001691 44 1 -0.000021506 0.000000288 -0.000003017 45 1 0.000012921 0.000003584 -0.000001279 46 1 -0.000013318 0.000006142 -0.000010175 47 1 0.000001934 0.000001922 -0.000003514 48 1 -0.000000109 0.000001584 0.000002783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051852 RMS 0.000012962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044430 RMS 0.000009585 Search for a local minimum. Step number 265 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 DE= 6.25D-08 DEPred=-2.72D-09 R=-2.30D+01 Trust test=-2.30D+01 RLast= 2.59D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 1 1 -1 1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00150 0.00185 0.00279 0.00312 Eigenvalues --- 0.00364 0.00609 0.00762 0.01036 0.01164 Eigenvalues --- 0.01254 0.01396 0.01469 0.01518 0.01757 Eigenvalues --- 0.01792 0.01855 0.01910 0.01959 0.02012 Eigenvalues --- 0.02125 0.02138 0.02149 0.02178 0.02274 Eigenvalues --- 0.02316 0.02388 0.02516 0.02563 0.02640 Eigenvalues --- 0.03033 0.03115 0.03310 0.03772 0.03924 Eigenvalues --- 0.04067 0.04406 0.04523 0.04762 0.04985 Eigenvalues --- 0.05351 0.05488 0.05546 0.06418 0.06718 Eigenvalues --- 0.07113 0.07304 0.07963 0.08739 0.09364 Eigenvalues --- 0.11110 0.11756 0.12798 0.13257 0.13429 Eigenvalues --- 0.13551 0.14223 0.14349 0.14721 0.14958 Eigenvalues --- 0.15194 0.15248 0.15464 0.15631 0.16029 Eigenvalues --- 0.16731 0.17527 0.17739 0.18052 0.18673 Eigenvalues --- 0.19172 0.19700 0.20379 0.20708 0.20942 Eigenvalues --- 0.21832 0.21966 0.22203 0.22482 0.22790 Eigenvalues --- 0.22917 0.23575 0.24107 0.24668 0.26193 Eigenvalues --- 0.26275 0.27379 0.28004 0.28745 0.29248 Eigenvalues --- 0.29639 0.30863 0.31896 0.32307 0.33002 Eigenvalues --- 0.33343 0.33498 0.34184 0.34275 0.34788 Eigenvalues --- 0.34986 0.35077 0.35417 0.35438 0.35605 Eigenvalues --- 0.35639 0.35861 0.36060 0.36165 0.36275 Eigenvalues --- 0.36894 0.37410 0.37898 0.38664 0.39122 Eigenvalues --- 0.39245 0.40338 0.40898 0.41694 0.41939 Eigenvalues --- 0.43384 0.44157 0.45307 0.45925 0.46521 Eigenvalues --- 0.46682 0.47418 0.48802 0.49239 0.50104 Eigenvalues --- 0.50515 0.51117 0.51589 0.53594 0.56100 Eigenvalues --- 0.59053 0.61712 1.23779 Eigenvalue 1 is 2.14D-07 Eigenvector: D65 D63 D67 D66 D64 1 0.34915 0.33730 0.33511 0.28806 0.27621 D76 D68 D74 D75 D73 1 0.27420 0.27402 0.26457 0.26406 0.25443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-1.35711086D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. 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=T Rises=F RFO-DIIS coefs: 0.00120 0.01593 0.16594 0.81693 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045264 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28303 0.00002 0.00008 0.00000 0.00008 3.28312 R2 3.25235 0.00000 0.00001 0.00000 0.00001 3.25236 R3 2.56802 -0.00001 -0.00003 -0.00000 -0.00003 2.56799 R4 2.53438 -0.00000 -0.00002 0.00000 -0.00001 2.53436 R5 2.65098 -0.00001 -0.00003 0.00000 -0.00003 2.65095 R6 1.84007 -0.00001 -0.00003 0.00000 -0.00003 1.84004 R7 2.55412 0.00002 0.00003 -0.00000 0.00003 2.55414 R8 2.54574 -0.00002 -0.00004 -0.00000 -0.00004 2.54570 R9 2.72664 0.00001 0.00002 -0.00000 0.00002 2.72666 R10 2.48941 -0.00003 -0.00005 -0.00000 -0.00005 2.48936 R11 2.56828 -0.00001 -0.00002 0.00000 -0.00002 2.56827 R12 2.48538 0.00004 0.00008 0.00000 0.00009 2.48546 R13 2.45420 0.00000 0.00001 -0.00000 0.00001 2.45421 R14 2.60920 -0.00000 0.00001 0.00000 0.00001 2.60921 R15 2.18564 0.00004 0.00003 0.00000 0.00003 2.18567 R16 2.04182 -0.00001 -0.00001 0.00000 -0.00001 2.04181 R17 2.04200 0.00002 0.00006 0.00000 0.00006 2.04206 R18 2.93048 0.00003 0.00010 -0.00000 0.00010 2.93059 R19 2.06053 0.00002 0.00004 -0.00000 0.00004 2.06057 R20 2.05881 -0.00000 -0.00001 0.00000 -0.00001 2.05881 R21 2.95055 -0.00000 0.00002 0.00000 0.00002 2.95057 R22 2.87831 -0.00000 -0.00002 0.00000 -0.00002 2.87829 R23 2.89796 0.00001 0.00001 -0.00000 0.00001 2.89797 R24 2.84359 -0.00001 -0.00000 -0.00000 -0.00000 2.84359 R25 2.06381 0.00002 0.00005 -0.00000 0.00005 2.06385 R26 2.06140 -0.00002 -0.00004 0.00000 -0.00004 2.06136 R27 2.06392 -0.00000 -0.00001 -0.00000 -0.00001 2.06391 R28 2.06258 -0.00000 -0.00000 -0.00000 -0.00000 2.06258 R29 2.57715 -0.00002 -0.00004 0.00000 -0.00004 2.57710 R30 2.03925 0.00000 0.00001 0.00000 0.00001 2.03926 R31 2.78285 -0.00001 0.00000 0.00000 0.00000 2.78286 R32 2.71119 0.00001 0.00002 0.00000 0.00002 2.71120 R33 2.64197 -0.00001 -0.00002 0.00000 -0.00002 2.64195 R34 2.64079 -0.00001 -0.00003 -0.00000 -0.00003 2.64076 R35 2.61441 0.00000 -0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 0.00000 -0.00000 0.00000 -0.00000 2.04903 R37 2.64082 0.00002 0.00004 0.00000 0.00004 2.64086 R38 2.04821 0.00000 0.00001 0.00000 0.00001 2.04821 R39 2.63929 -0.00000 -0.00000 -0.00000 -0.00000 2.63929 R40 2.61614 0.00001 0.00002 0.00000 0.00002 2.61617 R41 2.04822 0.00000 0.00001 0.00000 0.00001 2.04824 R42 2.04644 0.00000 0.00000 0.00000 0.00000 2.04645 R43 2.62958 0.00000 -0.00000 -0.00000 -0.00000 2.62958 R44 2.63051 0.00001 0.00003 -0.00000 0.00003 2.63054 R45 2.61576 0.00001 0.00001 0.00000 0.00002 2.61577 R46 2.04320 -0.00001 -0.00003 0.00000 -0.00003 2.04317 R47 2.61482 0.00001 0.00002 0.00000 0.00002 2.61484 R48 2.62514 0.00001 0.00002 0.00000 0.00002 2.62515 R49 2.04652 0.00001 0.00002 0.00000 0.00002 2.04654 R50 2.61109 0.00001 0.00002 -0.00000 0.00002 2.61111 R51 2.04713 0.00000 0.00001 -0.00000 0.00001 2.04715 A1 1.55988 -0.00002 -0.00005 -0.00000 -0.00005 1.55983 A2 1.87135 -0.00001 -0.00006 0.00000 -0.00005 1.87130 A3 1.91139 -0.00000 0.00000 0.00000 0.00000 1.91139 A4 2.10246 0.00001 0.00002 -0.00000 0.00002 2.10248 A5 2.26618 -0.00001 -0.00002 -0.00000 -0.00002 2.26616 A6 1.78733 0.00002 0.00003 0.00000 0.00003 1.78736 A7 1.78765 0.00001 0.00002 0.00000 0.00002 1.78767 A8 1.96264 -0.00002 -0.00004 -0.00000 -0.00004 1.96260 A9 2.00997 -0.00001 -0.00002 -0.00000 -0.00002 2.00995 A10 2.12361 0.00001 0.00004 0.00000 0.00004 2.12365 A11 2.14959 0.00000 -0.00003 0.00000 -0.00003 2.14956 A12 1.92839 -0.00001 -0.00003 -0.00000 -0.00003 1.92835 A13 2.14297 0.00001 0.00006 0.00000 0.00006 2.14303 A14 2.21183 0.00000 -0.00002 0.00000 -0.00002 2.21180 A15 1.95282 0.00003 0.00009 0.00000 0.00009 1.95291 A16 1.91081 0.00000 0.00012 -0.00000 0.00012 1.91093 A17 1.85413 -0.00002 -0.00015 0.00000 -0.00014 1.85398 A18 1.92482 -0.00002 -0.00002 -0.00000 -0.00003 1.92479 A19 1.91812 -0.00000 -0.00006 0.00000 -0.00006 1.91805 A20 1.90135 0.00001 0.00001 0.00000 0.00001 1.90135 A21 1.91806 -0.00000 0.00000 0.00000 0.00000 1.91807 A22 1.92546 -0.00001 -0.00003 -0.00000 -0.00003 1.92542 A23 1.86594 0.00002 0.00007 -0.00000 0.00007 1.86601 A24 1.91940 0.00001 0.00000 -0.00000 0.00000 1.91940 A25 1.90640 -0.00001 -0.00003 -0.00000 -0.00003 1.90637 A26 1.92784 -0.00001 -0.00002 0.00000 -0.00001 1.92782 A27 1.93830 0.00002 0.00008 -0.00000 0.00008 1.93838 A28 1.92835 -0.00003 -0.00006 -0.00000 -0.00006 1.92829 A29 1.88530 -0.00000 -0.00007 0.00000 -0.00007 1.88523 A30 1.91040 0.00000 0.00010 -0.00000 0.00010 1.91051 A31 1.90827 -0.00001 -0.00012 0.00000 -0.00012 1.90815 A32 1.89241 0.00002 0.00007 0.00000 0.00007 1.89248 A33 1.91390 0.00001 0.00009 -0.00000 0.00009 1.91398 A34 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A35 1.93007 -0.00001 -0.00007 -0.00000 -0.00007 1.93000 A36 1.90147 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-0.00000 2.09142 A55 2.10212 0.00000 0.00001 0.00000 0.00001 2.10213 A56 2.08960 0.00000 -0.00001 -0.00000 -0.00001 2.08959 A57 2.09393 0.00002 0.00009 0.00000 0.00009 2.09402 A58 2.09758 -0.00001 -0.00008 -0.00000 -0.00008 2.09750 A59 2.09167 -0.00001 -0.00002 0.00000 -0.00001 2.09166 A60 2.09290 -0.00000 -0.00000 -0.00000 -0.00000 2.09290 A61 2.08975 -0.00000 -0.00002 -0.00000 -0.00002 2.08973 A62 2.10053 0.00000 0.00002 0.00000 0.00002 2.10055 A63 2.10640 0.00000 0.00001 -0.00000 0.00001 2.10640 A64 2.08100 -0.00000 -0.00001 0.00000 -0.00001 2.08099 A65 2.09577 0.00000 0.00000 0.00000 0.00000 2.09578 A66 2.10508 0.00001 0.00000 -0.00000 0.00000 2.10508 A67 2.13237 -0.00002 -0.00003 0.00000 -0.00003 2.13234 A68 2.04528 0.00000 0.00002 0.00000 0.00002 2.04530 A69 2.09119 -0.00000 -0.00001 -0.00000 -0.00001 2.09118 A70 2.08999 0.00000 0.00002 -0.00000 0.00002 2.09001 A71 2.10195 -0.00000 -0.00001 0.00000 -0.00001 2.10194 A72 2.07174 -0.00000 -0.00000 0.00000 -0.00000 2.07174 A73 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D115 -0.00133 -0.00000 -0.00015 0.00001 -0.00015 -0.00148 D116 3.13838 -0.00000 -0.00022 0.00001 -0.00021 3.13817 D117 -0.00058 0.00000 0.00003 0.00000 0.00003 -0.00055 D118 3.14115 0.00000 0.00008 -0.00000 0.00008 3.14123 D119 -3.14025 0.00000 0.00010 0.00000 0.00010 -3.14015 D120 0.00147 0.00000 0.00015 -0.00000 0.00015 0.00162 D121 3.13451 -0.00000 -0.00001 -0.00000 -0.00001 3.13450 D122 0.00150 0.00000 0.00016 -0.00001 0.00015 0.00165 D123 -0.00721 -0.00000 -0.00006 0.00000 -0.00006 -0.00727 D124 -3.14022 0.00000 0.00011 -0.00001 0.00010 -3.14012 Item Value Threshold Converged? Maximum Force 0.000044 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.002786 0.000006 NO RMS Displacement 0.000453 0.000004 NO Predicted change in Energy=-6.466135D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003776 7.875854 6.630623 2 9 0 -2.037088 10.798565 2.859688 3 9 0 2.342611 9.517455 -0.057246 4 8 0 1.068589 8.394153 4.422531 5 7 0 1.132127 11.116281 5.112676 6 7 0 2.111199 10.810087 5.992715 7 7 0 2.805832 12.410437 4.557048 8 7 0 -0.505514 7.375324 6.474930 9 7 0 3.789778 4.383146 12.018228 10 6 0 3.087548 11.612189 5.620298 11 6 0 1.571232 12.065089 4.263146 12 6 0 -0.112797 10.386882 5.120415 13 6 0 -0.073833 9.166313 4.164554 14 6 0 -1.363123 8.304702 4.346905 15 6 0 -1.346709 7.084818 3.417733 16 6 0 -1.492450 7.846107 5.774237 17 6 0 -2.215777 7.205939 8.006259 18 6 0 -0.890224 7.012846 7.750483 19 6 0 3.003143 4.832225 11.299010 20 6 0 0.112350 6.461149 8.677358 21 6 0 -0.129547 6.399332 10.052942 22 6 0 0.812066 5.864719 10.914094 23 6 0 2.024159 5.386741 10.408791 24 6 0 2.280242 5.453821 9.037455 25 6 0 1.330427 5.987098 8.183012 26 6 0 0.038921 9.658080 2.727419 27 6 0 1.155311 9.346531 1.957408 28 6 0 1.257520 9.832332 0.665285 29 6 0 0.283502 10.631417 0.093076 30 6 0 -0.835486 10.950591 0.851885 31 6 0 -0.934497 10.461559 2.140389 32 1 0 4.036713 11.628235 6.136304 33 1 0 0.961939 12.462333 3.463974 34 1 0 0.964667 8.014302 5.313049 35 1 0 -2.224805 8.931014 4.106034 36 1 0 -2.763727 6.974763 8.906723 37 1 0 -1.055252 6.790100 10.460467 38 1 0 0.620007 5.822164 11.979960 39 1 0 3.222473 5.086031 8.647935 40 1 0 1.524370 6.036316 7.118725 41 1 0 1.942340 8.734961 2.376410 42 1 0 0.407604 10.991384 -0.920765 43 1 0 -1.632806 11.571847 0.462182 44 1 0 -0.928387 11.056382 4.845512 45 1 0 -0.261998 10.050220 6.145768 46 1 0 -0.449015 6.493713 3.603839 47 1 0 -2.225234 6.458709 3.588114 48 1 0 -1.343984 7.398752 2.372387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867922 0.000000 3 F 8.718159 5.415858 0.000000 4 O 4.661379 4.227162 4.790965 0.000000 5 N 5.469023 3.901387 5.545234 2.808970 0.000000 6 N 5.931241 5.198488 6.190839 3.064188 1.351594 7 N 7.655958 5.378944 5.465861 4.377972 2.187431 8 N 2.552661 5.209056 7.441094 2.779956 4.304923 9 N 9.347602 12.609076 13.201231 9.010419 10.004242 10 C 7.217006 5.877486 6.097323 3.983289 2.080211 11 C 6.639678 4.073542 5.074569 3.708615 1.347127 12 C 4.116278 2.997209 5.795956 2.419438 1.442885 13 C 4.041206 2.867279 4.877099 1.402822 2.481058 14 C 2.844471 2.980837 5.882159 2.434532 3.836359 15 C 3.700577 3.818370 5.621769 2.925346 5.026943 16 C 1.737351 4.184284 7.176859 2.947267 4.245009 17 C 1.721076 6.279019 9.546839 5.004200 5.905257 18 C 2.542827 6.290217 8.813905 4.101246 5.280730 19 C 8.193936 11.498838 12.302529 7.982217 9.014476 20 C 3.987575 7.568259 9.518844 4.770163 5.951232 21 C 4.706759 8.644933 10.865089 6.092321 6.946053 22 C 6.078934 9.865798 11.664277 6.971674 7.831845 23 C 6.763902 10.137580 11.256205 6.767049 7.853164 24 C 6.291258 9.239611 9.961456 5.604568 6.984662 25 C 4.976206 7.926420 9.021629 4.472548 5.981204 26 C 5.260165 2.372343 3.616784 2.351836 3.001816 27 C 6.426494 3.621315 2.344724 2.644121 3.617771 28 C 7.587602 4.074733 1.341128 4.027524 4.630716 29 C 7.819132 3.614861 2.345941 4.936181 5.113867 30 C 6.895600 2.344831 3.602874 4.786480 4.696093 31 C 5.579425 1.358923 4.057139 3.673512 3.678869 32 H 7.993322 6.950944 6.759100 4.712330 3.121944 33 H 6.840347 3.482449 4.793491 4.180944 2.135191 34 H 4.183743 4.773011 5.744412 0.973709 3.112951 35 H 2.844944 2.253078 6.207907 3.351840 4.130097 36 H 2.459719 7.191390 10.625098 6.067066 6.835542 37 H 4.432077 8.648909 11.384473 6.598512 7.217987 38 H 6.779739 10.723996 12.708930 7.995692 8.686169 39 H 7.114691 9.685031 9.807745 5.782467 7.295993 40 H 4.911848 7.314533 8.017632 3.610623 5.475777 41 H 6.580308 4.508644 2.587508 2.250822 3.716757 42 H 8.852542 4.506165 2.581160 5.977736 6.078071 43 H 7.320491 2.551362 4.504916 5.751490 5.429501 44 H 4.196381 2.288926 6.091368 3.354741 2.078625 45 H 3.532746 3.809106 6.748720 2.735428 2.036504 46 H 4.195061 4.648385 5.508152 2.566135 5.113192 47 H 3.445473 4.404583 6.596195 3.910430 5.940466 48 H 4.595117 3.503796 4.897246 3.318799 5.240261 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344804 6.324211 0.000000 9 N 8.968278 11.003397 7.624357 0.000000 10 C 1.317314 1.359068 5.620633 9.679136 0.000000 11 C 2.204088 1.315250 5.585585 11.138918 2.084754 12 C 2.426143 3.595908 3.325420 9.942573 3.463159 13 C 3.289154 4.355555 2.954967 9.974285 4.253919 14 C 4.588743 5.855033 2.475425 10.038934 5.689418 15 C 5.697833 6.848639 3.184094 10.375502 6.709025 16 C 4.671102 6.386696 1.298710 8.881522 5.931564 17 C 5.980549 8.012516 2.301882 7.754401 7.296102 18 C 5.149498 7.279619 1.380734 6.857943 6.443160 19 C 8.042833 10.145061 6.484579 1.156608 8.844365 20 C 5.487802 7.721776 2.463364 5.385442 6.688096 21 C 6.400090 8.657637 3.727745 4.825811 7.561210 22 C 7.096787 9.339890 4.870742 3.504417 8.138519 23 C 6.994426 9.175305 5.082222 2.591312 7.925696 24 C 6.163490 8.291248 4.244896 3.508568 7.089019 25 C 5.354272 7.522214 2.866251 4.830109 6.426244 26 C 4.035296 4.310315 4.421677 11.323118 4.634805 27 C 4.397661 4.343946 5.201154 11.523701 4.720541 28 C 5.483273 4.918304 6.549592 12.845049 5.573962 29 C 6.178846 5.427164 7.207825 13.912012 6.274932 30 C 5.927126 5.396163 6.671585 13.755421 6.210126 31 C 4.923225 4.860908 5.338269 12.523481 5.441558 32 H 2.097042 2.149641 6.231673 9.335380 1.080479 33 H 3.231911 2.144166 6.090726 12.101454 3.144948 34 H 3.097240 4.825705 1.979821 8.131787 4.188772 35 H 5.088360 6.133278 3.314785 10.929827 6.140259 36 H 6.853178 8.915504 3.342692 7.703659 8.157433 37 H 6.793196 9.019230 4.065612 5.629775 7.990154 38 H 7.934113 10.162815 5.829620 3.481333 8.947539 39 H 6.407023 8.399754 4.884742 3.489235 7.195521 40 H 4.939753 6.988115 2.515521 5.645367 5.981569 41 H 4.172808 4.360037 4.963715 10.738527 4.484724 42 H 7.122592 6.145865 8.282873 14.917287 7.095986 43 H 6.721952 6.096939 7.418539 14.650052 6.992105 44 H 3.258193 3.982596 4.047717 10.873868 4.127584 45 H 2.496575 4.184046 2.706052 9.111443 3.733005 46 H 5.558103 6.819843 3.003930 9.655247 6.540044 47 H 6.597063 7.853249 3.483005 10.561967 7.675531 48 H 6.056589 6.863724 4.187414 11.335415 6.923905 11 12 13 14 15 11 C 0.000000 12 C 2.527299 0.000000 13 C 3.334496 1.550799 0.000000 14 C 4.770531 2.548942 1.561376 0.000000 15 C 5.833713 3.914753 2.551583 1.533541 0.000000 16 C 5.428568 2.964197 2.519226 1.504764 2.480709 17 C 7.208583 4.782156 4.815567 3.914738 4.671672 18 C 6.614034 4.348077 4.261784 3.671085 4.357325 19 C 10.191568 8.873462 8.896772 8.913705 9.279543 20 C 7.281329 5.302256 5.264787 4.932397 5.493767 21 C 8.277391 6.342765 6.506336 6.140929 6.780662 22 C 9.124474 7.407567 7.565820 7.335731 7.895846 23 C 9.087048 7.585178 7.594553 7.532241 7.944880 24 C 8.185694 6.738318 6.562730 6.588087 6.884490 25 C 7.236388 5.551621 5.312942 5.228979 5.574938 26 C 3.240390 2.506112 1.523123 2.533791 3.003029 27 C 3.588868 3.563010 2.532739 3.624585 3.675323 28 C 4.245965 4.693983 3.802757 4.770299 4.680471 29 C 4.593816 5.048859 4.341790 5.120550 5.127308 30 C 4.321006 4.365821 3.838950 4.415234 4.667883 31 C 3.654596 3.092138 2.552576 3.115199 3.633718 32 H 3.127005 4.448755 5.181259 6.588327 7.550795 33 H 1.080609 2.864673 3.525250 4.844727 5.852321 34 H 4.228368 2.612886 1.929936 2.537001 3.130276 35 H 4.925140 2.758458 2.164595 1.092145 2.157140 36 H 8.140399 5.745094 5.875933 4.952006 5.670014 37 H 8.551650 6.507013 6.800595 6.305905 7.054921 38 H 9.971368 8.272063 8.529087 8.267971 8.875473 39 H 8.405964 7.187937 6.900365 7.063030 7.226866 40 H 6.671030 5.059742 4.591107 4.600672 4.799979 41 H 3.845419 3.805521 2.729189 3.872216 3.824287 42 H 5.420314 6.093611 5.424310 6.172689 6.096018 43 H 4.995645 5.041200 4.682365 5.083113 5.380572 44 H 2.757668 1.090408 2.183192 2.830079 4.241093 45 H 3.311298 1.089473 2.177593 2.737740 4.172815 46 H 5.962911 4.191635 2.756438 2.160422 1.090824 47 H 6.804433 4.716023 3.505984 2.174095 1.092175 48 H 5.817917 4.242216 2.819471 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432064 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734141 6.611645 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228845 0.000000 21 C 4.717836 3.031812 2.501269 3.717829 1.398058 22 C 5.971165 4.407064 3.771528 2.452554 2.418330 23 C 6.316178 5.201798 4.266668 1.434707 2.794142 24 C 5.532162 4.934315 3.760147 2.454302 2.417464 25 C 4.150511 3.753982 2.484055 3.720370 1.397431 26 C 3.861534 6.242020 5.752543 10.273639 6.754816 27 C 4.881608 7.248101 6.571911 10.538451 7.387214 28 C 6.132603 8.535317 7.922268 11.879578 8.767531 29 C 6.571723 8.977681 8.550296 12.907362 9.545172 30 C 5.856533 8.192233 7.943518 12.700861 9.071467 31 C 4.511846 6.830020 6.585494 11.448787 7.735059 32 H 6.708742 7.883341 6.941333 8.596949 6.968240 33 H 5.715845 7.639366 7.176460 11.125325 7.994710 34 H 2.505675 4.245239 3.222517 7.079034 3.802276 35 H 2.120441 4.264706 4.329258 9.791343 5.697326 36 H 3.491110 1.079132 2.201898 6.600780 2.930567 37 H 4.823592 2.746430 2.724126 4.583339 2.156613 38 H 6.860745 5.074132 4.646182 2.668896 3.401941 39 H 6.173058 5.871995 4.629504 2.672213 3.400688 40 H 3.766191 4.018014 2.680110 4.594712 2.145605 41 H 4.912542 7.164010 6.314250 9.796399 6.944136 42 H 7.637148 10.045073 9.628274 13.928208 10.617635 43 H 6.489898 8.735794 8.628745 13.577605 9.831273 44 H 3.389184 5.145251 4.979006 9.790030 6.073084 45 H 2.551502 3.920282 3.492194 8.027734 4.408006 46 H 2.761948 4.796876 4.202240 8.596138 5.104585 47 H 2.690907 4.480898 4.406203 9.457234 5.600420 48 H 3.434349 5.704183 5.410982 10.255201 6.538552 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417882 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019421 9.055882 9.010494 7.906698 6.701313 27 C 8.710598 9.615771 9.373405 8.157556 7.076340 28 C 10.091459 10.999021 10.737175 9.503186 8.444368 29 C 10.829592 11.836182 11.702585 10.525985 9.386842 30 C 10.289401 11.394234 11.422279 10.340493 9.114431 31 C 8.930741 10.057799 10.142677 9.109418 7.852641 32 H 7.748497 8.151303 7.826926 7.044519 6.582964 33 H 9.020301 9.952651 9.971099 9.051014 8.020834 34 H 5.125624 6.001308 5.830368 4.707228 3.532707 35 H 6.794500 8.060672 8.386913 7.530287 6.158576 36 H 2.929820 4.248298 5.263257 5.269912 4.273328 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146708 1.083867 2.151699 3.398587 3.866357 39 H 3.864562 3.398808 2.151046 1.083880 2.146605 40 H 3.387750 3.865443 3.390615 2.142934 1.082932 41 H 8.287160 9.077877 8.702667 7.433005 6.453046 42 H 11.907885 12.903883 12.743003 11.547187 10.429441 43 H 10.999881 12.156939 12.270451 11.237325 9.979047 44 H 7.031614 8.173753 8.474222 7.697816 6.476016 45 H 5.349069 6.434980 6.719220 5.995975 4.816133 46 H 6.457701 7.444850 7.324572 6.168825 4.938815 47 H 6.796281 7.952861 8.107286 7.141738 5.829084 48 H 7.839937 8.942179 8.942951 7.832043 6.550465 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401613 1.384208 0.000000 29 C 2.819036 2.426255 1.383716 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392021 2.375725 2.716026 2.388276 1.381738 32 H 5.611092 5.565233 6.393843 7.183372 7.219599 33 H 3.042747 3.466318 3.851874 3.895572 3.512706 34 H 3.200703 3.615454 4.999271 5.878894 5.635985 35 H 2.748392 4.026715 4.977722 5.028598 4.074112 36 H 7.296494 8.323287 9.605072 10.016840 9.187259 37 H 8.320009 9.150078 10.514260 11.136910 10.472957 38 H 10.033018 10.637635 12.021221 12.827321 12.339096 39 H 8.129646 8.196839 9.492688 10.610111 10.565912 40 H 5.882798 6.142713 7.491852 8.486133 8.306161 41 H 2.144379 1.081201 2.145030 3.400280 3.866460 42 H 3.901650 3.398307 2.140401 1.082983 2.165462 43 H 3.404184 3.867987 3.379518 2.166306 1.083303 44 H 2.716110 3.950510 4.873478 4.922897 3.996108 45 H 3.453902 4.477310 5.691407 6.104952 5.400440 46 H 3.319550 3.663763 4.763794 5.475639 5.252273 47 H 4.012875 4.735694 5.661610 5.993374 5.440161 48 H 2.672646 3.195705 3.950232 4.277159 3.896930 31 32 33 34 35 31 C 0.000000 32 H 6.483933 0.000000 33 H 3.058012 4.158282 0.000000 34 H 4.434147 4.814117 4.817060 0.000000 35 H 2.805570 7.113621 4.799770 3.531285 0.000000 36 H 7.828608 8.693446 8.580066 5.281671 5.211906 37 H 9.094937 8.248275 9.230070 5.663449 6.806627 38 H 10.988978 8.918109 10.804203 7.026519 8.930656 39 H 9.408764 7.054907 9.294800 4.979349 8.067564 40 H 7.100185 6.208589 7.413989 2.736085 5.613546 41 H 3.363486 5.185965 4.004658 3.177899 4.516097 42 H 3.384171 7.961045 4.657995 6.930641 6.036838 43 H 2.129966 8.021364 4.066499 6.552397 4.538956 44 H 2.769754 5.161916 2.731058 3.613377 2.597059 45 H 4.082219 4.579207 3.808981 2.518550 3.043969 46 H 4.256898 7.273132 6.134719 2.689254 3.057134 47 H 4.448002 8.510537 6.798307 3.945977 2.525972 48 H 3.098757 7.810730 5.669983 3.788966 2.475723 36 37 38 39 40 36 H 0.000000 37 H 2.316702 0.000000 38 H 4.714121 2.460133 0.000000 39 H 6.282425 4.948541 4.291517 0.000000 40 H 4.739767 4.288342 4.949277 2.474889 0.000000 41 H 8.239559 8.838552 10.122308 7.367866 5.472379 42 H 11.080167 12.219786 13.899449 11.591234 9.509642 43 H 9.681034 11.097944 13.068789 11.517208 9.215174 44 H 6.043304 7.053012 8.983035 8.205678 6.031963 45 H 4.831144 5.465735 7.258939 6.560911 4.499910 46 H 5.806021 6.889755 8.470726 6.395647 4.056832 47 H 5.370650 6.979105 8.883900 7.560657 5.167510 48 H 6.700222 8.116086 9.932188 8.098377 5.710640 41 42 43 44 45 41 H 0.000000 42 H 4.279980 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441456 5.919379 4.469395 0.000000 45 H 4.560381 7.160311 6.041325 1.774007 0.000000 46 H 3.499764 6.436993 6.087595 4.752841 4.375514 47 H 4.900838 6.914258 6.022176 4.939783 4.826473 48 H 3.547590 5.178796 4.598590 4.434786 4.737023 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338057 0.0735401 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1357847121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0946781108 Hartrees. 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-44707.chk" B after Tr= -0.000154 -0.000171 0.000209 Rot= 1.000000 0.000006 -0.000003 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. SCF Done: E(RCAM-B3LYP) = -1794.79827039 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000438 -0.000000192 -0.000000449 2 9 -0.000000163 0.000000065 0.000000089 3 9 0.000000293 0.000000437 0.000000302 4 8 0.000000103 0.000000217 0.000000162 5 7 -0.000000054 0.000000078 0.000000114 6 7 -0.000000173 0.000000149 0.000000173 7 7 -0.000000531 0.000000377 0.000000240 8 7 -0.000000221 0.000000092 0.000000086 9 7 -0.000001046 0.000000445 -0.000000624 10 6 -0.000000366 0.000000216 0.000000183 11 6 0.000000334 -0.000000045 0.000000446 12 6 -0.000000519 -0.000000276 0.000000152 13 6 0.000000308 -0.000000179 0.000000249 14 6 0.000000303 -0.000000416 0.000000131 15 6 0.000000468 -0.000000101 -0.000000155 16 6 -0.000000388 0.000000016 0.000000237 17 6 -0.000000015 -0.000000279 -0.000000506 18 6 0.000000018 -0.000000317 -0.000000276 19 6 0.000000441 0.000000071 0.000000599 20 6 -0.000000380 0.000000102 -0.000000023 21 6 -0.000000542 0.000000000 -0.000000259 22 6 0.000000141 -0.000000411 0.000000139 23 6 0.000000160 -0.000000293 0.000000252 24 6 0.000000054 0.000000245 0.000000010 25 6 0.000000521 -0.000000176 -0.000000056 26 6 0.000000436 -0.000000090 0.000000322 27 6 0.000000505 0.000000278 -0.000000501 28 6 -0.000000047 -0.000000271 0.000000421 29 6 0.000000423 0.000000177 0.000000122 30 6 0.000000410 0.000000265 -0.000000137 31 6 -0.000000093 -0.000000444 -0.000000399 32 1 -0.000000402 0.000000339 0.000000304 33 1 -0.000000115 0.000000110 0.000000312 34 1 -0.000000215 0.000000291 -0.000000200 35 1 -0.000000070 -0.000000144 -0.000000292 36 1 -0.000000080 -0.000000493 -0.000000404 37 1 -0.000000120 -0.000000278 -0.000000180 38 1 -0.000000344 -0.000000120 -0.000000054 39 1 -0.000000193 0.000000146 0.000000155 40 1 0.000000011 -0.000000037 0.000000219 41 1 0.000000118 0.000000398 -0.000000010 42 1 0.000000250 0.000000174 0.000000150 43 1 0.000000054 0.000000039 -0.000000098 44 1 -0.000000437 0.000000055 0.000000050 45 1 -0.000000086 0.000000115 -0.000000225 46 1 0.000000268 -0.000000011 -0.000000247 47 1 0.000000152 -0.000000238 -0.000000195 48 1 0.000000391 -0.000000084 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001046 RMS 0.000000289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001216 RMS 0.000000153 Search for a local minimum. Step number 266 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 DE= -6.44D-08 DEPred=-6.47D-08 R= 9.95D-01 Trust test= 9.95D-01 RLast= 2.43D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 1 1 -1 1 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00001 0.00171 0.00224 0.00294 0.00394 Eigenvalues --- 0.00480 0.00644 0.00773 0.01080 0.01174 Eigenvalues --- 0.01296 0.01367 0.01478 0.01700 0.01816 Eigenvalues --- 0.01875 0.01933 0.01980 0.01987 0.02095 Eigenvalues --- 0.02110 0.02135 0.02173 0.02207 0.02254 Eigenvalues --- 0.02372 0.02413 0.02435 0.02730 0.02734 Eigenvalues --- 0.02975 0.03292 0.03609 0.03853 0.04053 Eigenvalues --- 0.04240 0.04411 0.04852 0.04955 0.05210 Eigenvalues --- 0.05322 0.05432 0.05576 0.05967 0.06945 Eigenvalues --- 0.07198 0.07460 0.08107 0.08866 0.09921 Eigenvalues --- 0.10193 0.11739 0.12724 0.13044 0.13490 Eigenvalues --- 0.13829 0.14121 0.14707 0.14803 0.15071 Eigenvalues --- 0.15142 0.15481 0.15537 0.15665 0.16172 Eigenvalues --- 0.16372 0.16660 0.17727 0.18627 0.18957 Eigenvalues --- 0.19074 0.19315 0.20186 0.20662 0.20780 Eigenvalues --- 0.21694 0.22108 0.22351 0.22681 0.22776 Eigenvalues --- 0.23299 0.23766 0.24034 0.24277 0.25418 Eigenvalues --- 0.25606 0.26600 0.27671 0.28482 0.29252 Eigenvalues --- 0.29762 0.29887 0.30758 0.32283 0.32896 Eigenvalues --- 0.32991 0.33844 0.34051 0.34216 0.34373 Eigenvalues --- 0.35018 0.35123 0.35345 0.35527 0.35566 Eigenvalues --- 0.35580 0.35848 0.36154 0.36270 0.36375 Eigenvalues --- 0.36998 0.37440 0.38071 0.39216 0.39813 Eigenvalues --- 0.40478 0.40808 0.41513 0.42274 0.42931 Eigenvalues --- 0.43637 0.44671 0.45113 0.45792 0.46205 Eigenvalues --- 0.47370 0.47848 0.48340 0.49226 0.49475 Eigenvalues --- 0.50650 0.52014 0.52970 0.53907 0.56357 Eigenvalues --- 0.58501 0.63375 1.26935 Eigenvalue 1 is 6.05D-06 Eigenvector: D13 D75 D11 D25 D48 1 0.30167 -0.22904 0.19471 -0.18881 0.18722 D93 D52 D50 D76 D105 1 0.18238 0.17314 0.17088 -0.16760 0.16468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-2.12425633D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.99004 0.00996 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 -0.00000 0.00001 0.00001 3.28313 R2 3.25236 -0.00000 -0.00000 -0.00001 -0.00001 3.25235 R3 2.56799 0.00000 0.00000 -0.00001 -0.00001 2.56799 R4 2.53436 -0.00000 0.00000 -0.00001 -0.00001 2.53436 R5 2.65095 -0.00000 0.00000 0.00001 0.00001 2.65096 R6 1.84004 -0.00000 0.00000 0.00001 0.00001 1.84005 R7 2.55414 -0.00000 -0.00000 0.00000 0.00000 2.55415 R8 2.54570 -0.00000 0.00000 0.00001 0.00001 2.54571 R9 2.72666 0.00000 -0.00000 -0.00001 -0.00001 2.72665 R10 2.48936 0.00000 0.00000 0.00000 0.00000 2.48936 R11 2.56827 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R12 2.48546 -0.00000 -0.00000 -0.00001 -0.00001 2.48545 R13 2.45421 -0.00000 -0.00000 0.00001 0.00001 2.45422 R14 2.60921 -0.00000 -0.00000 0.00001 0.00001 2.60921 R15 2.18567 -0.00000 -0.00000 0.00000 0.00000 2.18567 R16 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04205 R18 2.93059 0.00000 -0.00000 0.00002 0.00002 2.93060 R19 2.06057 0.00000 -0.00000 -0.00001 -0.00001 2.06056 R20 2.05881 -0.00000 0.00000 -0.00000 -0.00000 2.05880 R21 2.95057 -0.00000 -0.00000 0.00001 0.00001 2.95059 R22 2.87829 0.00000 0.00000 0.00001 0.00001 2.87830 R23 2.89797 0.00000 -0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 -0.00000 0.00000 0.00002 0.00002 2.84361 R25 2.06385 0.00000 -0.00000 0.00000 0.00000 2.06386 R26 2.06136 -0.00000 0.00000 0.00001 0.00001 2.06136 R27 2.06391 0.00000 0.00000 0.00001 0.00001 2.06392 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 -0.00000 0.00000 -0.00001 -0.00001 2.57710 R30 2.03926 -0.00000 -0.00000 -0.00001 -0.00001 2.03926 R31 2.78286 0.00000 -0.00000 0.00001 0.00001 2.78286 R32 2.71120 -0.00000 -0.00000 0.00001 0.00001 2.71122 R33 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 0.00000 0.00000 0.00001 0.00001 2.64078 R35 2.61441 0.00000 0.00000 -0.00000 -0.00000 2.61440 R36 2.04903 -0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 -0.00000 -0.00000 0.00000 0.00000 2.64087 R38 2.04821 0.00000 -0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 0.00000 0.00000 0.00000 2.63930 R40 2.61617 -0.00000 -0.00000 0.00000 0.00000 2.61617 R41 2.04824 -0.00000 -0.00000 0.00001 0.00001 2.04824 R42 2.04645 -0.00000 -0.00000 0.00001 0.00001 2.04646 R43 2.62958 0.00000 0.00000 0.00001 0.00001 2.62959 R44 2.63054 0.00000 -0.00000 0.00001 0.00001 2.63055 R45 2.61577 -0.00000 -0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 -0.00000 0.00000 0.00000 0.00000 2.04318 R47 2.61484 -0.00000 -0.00000 0.00001 0.00001 2.61485 R48 2.62515 -0.00000 -0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 0.00000 0.00000 2.04654 R50 2.61111 0.00000 -0.00000 0.00000 0.00000 2.61111 R51 2.04715 0.00000 -0.00000 0.00000 0.00000 2.04715 A1 1.55983 -0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.87130 -0.00000 0.00000 0.00001 0.00001 1.87131 A3 1.91139 -0.00000 -0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 0.00000 -0.00000 -0.00001 -0.00001 2.10247 A5 2.26616 0.00000 0.00000 0.00001 0.00001 2.26616 A6 1.78736 -0.00000 -0.00000 -0.00001 -0.00001 1.78735 A7 1.78767 -0.00000 -0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 0.00000 0.00000 -0.00001 -0.00001 1.96259 A9 2.00995 0.00000 0.00000 0.00001 0.00001 2.00995 A10 2.12365 0.00000 -0.00000 -0.00001 -0.00001 2.12365 A11 2.14956 -0.00000 0.00000 -0.00000 -0.00000 2.14956 A12 1.92835 0.00000 0.00000 0.00000 0.00000 1.92836 A13 2.14303 -0.00000 -0.00000 -0.00000 -0.00000 2.14303 A14 2.21180 -0.00000 0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 -0.00000 -0.00000 0.00003 0.00003 1.95294 A16 1.91093 0.00000 -0.00000 0.00000 0.00000 1.91093 A17 1.85398 -0.00000 0.00000 -0.00002 -0.00002 1.85396 A18 1.92479 0.00000 0.00000 -0.00001 -0.00001 1.92478 A19 1.91805 0.00000 0.00000 0.00001 0.00001 1.91806 A20 1.90135 -0.00000 -0.00000 -0.00000 -0.00000 1.90135 A21 1.91807 -0.00000 -0.00000 -0.00001 -0.00001 1.91806 A22 1.92542 0.00000 0.00000 0.00001 0.00001 1.92544 A23 1.86601 0.00000 -0.00000 -0.00001 -0.00001 1.86600 A24 1.91940 0.00000 -0.00000 -0.00001 -0.00001 1.91940 A25 1.90637 0.00000 0.00000 0.00002 0.00002 1.90639 A26 1.92782 -0.00000 0.00000 -0.00001 -0.00001 1.92782 A27 1.93838 0.00000 -0.00000 0.00000 0.00000 1.93838 A28 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A29 1.88523 0.00000 0.00000 -0.00002 -0.00002 1.88521 A30 1.91051 0.00000 -0.00000 0.00001 0.00000 1.91051 A31 1.90815 -0.00000 0.00000 0.00001 0.00001 1.90816 A32 1.89248 0.00000 -0.00000 0.00001 0.00001 1.89249 A33 1.91398 0.00000 -0.00000 -0.00001 -0.00001 1.91398 A34 1.93145 -0.00000 -0.00000 0.00001 0.00001 1.93145 A35 1.93000 0.00000 0.00000 -0.00000 -0.00000 1.92999 A36 1.90149 -0.00000 -0.00000 -0.00000 -0.00000 1.90149 A37 1.89358 -0.00000 0.00000 0.00000 0.00000 1.89358 A38 1.89263 0.00000 0.00000 -0.00000 -0.00000 1.89263 A39 1.98376 0.00000 -0.00000 -0.00000 -0.00000 1.98376 A40 2.13780 -0.00000 -0.00000 -0.00001 -0.00001 2.13779 A41 2.16148 -0.00000 0.00000 0.00001 0.00001 2.16149 A42 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A43 2.11514 -0.00000 0.00000 0.00000 0.00000 2.11514 A44 2.23918 -0.00000 0.00000 -0.00000 -0.00000 2.23918 A45 1.98988 -0.00000 -0.00000 0.00001 0.00001 1.98989 A46 2.08302 0.00000 -0.00000 -0.00002 -0.00002 2.08300 A47 2.21023 -0.00000 0.00000 0.00001 0.00001 2.21024 A48 2.11537 0.00000 -0.00000 0.00001 0.00001 2.11538 A49 2.09193 0.00000 0.00000 -0.00001 -0.00001 2.09192 A50 2.07588 -0.00000 -0.00000 0.00000 0.00000 2.07589 A51 2.10804 -0.00000 -0.00000 -0.00000 -0.00000 2.10804 A52 2.09622 0.00000 0.00000 -0.00000 0.00000 2.09622 A53 2.07874 -0.00000 -0.00000 0.00000 0.00000 2.07874 A54 2.09142 0.00000 0.00000 0.00001 0.00001 2.09142 A55 2.10213 -0.00000 -0.00000 -0.00000 -0.00000 2.10213 A56 2.08959 0.00000 0.00000 -0.00001 -0.00001 2.08959 A57 2.09402 -0.00000 -0.00000 0.00001 0.00001 2.09402 A58 2.09750 0.00000 0.00000 -0.00001 -0.00001 2.09750 A59 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A60 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A61 2.08973 0.00000 0.00000 0.00000 0.00000 2.08974 A62 2.10055 -0.00000 -0.00000 0.00000 0.00000 2.10055 A63 2.10640 0.00000 -0.00000 -0.00000 -0.00000 2.10640 A64 2.08099 -0.00000 0.00000 0.00001 0.00001 2.08100 A65 2.09578 -0.00000 -0.00000 -0.00001 -0.00001 2.09577 A66 2.10508 0.00000 -0.00000 -0.00000 -0.00000 2.10508 A67 2.13234 -0.00000 0.00000 -0.00000 0.00000 2.13234 A68 2.04530 -0.00000 -0.00000 0.00000 0.00000 2.04530 A69 2.09118 0.00000 0.00000 -0.00000 -0.00000 2.09118 A70 2.09001 0.00000 -0.00000 -0.00000 -0.00000 2.09001 A71 2.10194 -0.00000 0.00000 0.00000 0.00000 2.10195 A72 2.07174 -0.00000 0.00000 0.00000 0.00000 2.07174 A73 2.07411 -0.00000 -0.00000 0.00000 0.00000 2.07411 A74 2.13734 0.00000 0.00000 -0.00000 -0.00000 2.13734 A75 2.06441 0.00000 -0.00000 0.00001 0.00001 2.06441 A76 2.09257 0.00000 0.00000 -0.00000 0.00000 2.09257 A77 2.12621 -0.00000 -0.00000 -0.00001 -0.00001 2.12620 A78 2.07805 -0.00000 0.00000 0.00000 0.00000 2.07805 A79 2.12719 0.00000 -0.00000 -0.00000 -0.00000 2.12718 A80 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A81 2.07980 0.00000 0.00000 0.00000 0.00000 2.07980 A82 2.05327 0.00000 -0.00000 0.00000 0.00000 2.05327 A83 2.15009 -0.00000 0.00000 -0.00001 -0.00001 2.15008 A84 3.13950 0.00000 -0.00000 0.00003 0.00003 3.13953 A85 3.14453 0.00000 -0.00000 0.00000 0.00000 3.14453 D1 -0.00088 -0.00000 -0.00000 -0.00001 -0.00001 -0.00089 D2 3.12334 -0.00000 -0.00000 -0.00003 -0.00004 3.12331 D3 0.00786 0.00000 0.00000 0.00002 0.00002 0.00788 D4 -3.11158 0.00000 -0.00000 0.00003 0.00002 -3.11155 D5 1.15828 -0.00000 0.00001 -0.00006 -0.00005 1.15823 D6 -0.96100 -0.00000 0.00001 -0.00006 -0.00005 -0.96106 D7 -3.05787 0.00000 0.00001 -0.00005 -0.00004 -3.05791 D8 0.00897 0.00000 0.00000 -0.00001 -0.00001 0.00896 D9 3.07335 0.00000 0.00000 -0.00004 -0.00004 3.07331 D10 -0.01111 -0.00000 -0.00000 0.00000 0.00000 -0.01111 D11 3.13155 0.00000 0.00000 0.00007 0.00007 3.13161 D12 -3.06600 -0.00000 -0.00000 0.00004 0.00004 -3.06597 D13 0.07666 0.00000 0.00000 0.00010 0.00010 0.07676 D14 -1.59052 0.00000 0.00000 0.00002 0.00003 -1.59049 D15 2.55320 -0.00000 0.00000 0.00002 0.00002 2.55322 D16 0.50265 0.00000 0.00000 0.00003 0.00004 0.50268 D17 1.45624 0.00000 0.00000 -0.00001 -0.00001 1.45623 D18 -0.68323 -0.00000 0.00000 -0.00001 -0.00001 -0.68324 D19 -2.73378 0.00000 0.00000 -0.00000 0.00000 -2.73378 D20 -0.00429 0.00000 -0.00000 0.00001 0.00001 -0.00428 D21 3.13073 -0.00000 -0.00000 -0.00001 -0.00001 3.13073 D22 -0.00208 -0.00000 0.00000 -0.00001 -0.00001 -0.00208 D23 -3.13699 -0.00000 0.00000 0.00001 0.00001 -3.13698 D24 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D25 -3.13491 -0.00000 -0.00000 -0.00006 -0.00006 -3.13497 D26 -0.00636 0.00000 0.00000 -0.00001 -0.00001 -0.00637 D27 -3.13031 0.00000 0.00000 0.00002 0.00002 -3.13029 D28 0.01277 -0.00000 -0.00000 0.00003 0.00003 0.01280 D29 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D30 0.88829 -0.00000 -0.00000 0.00002 0.00002 0.88831 D31 3.01118 -0.00000 -0.00000 0.00003 0.00003 3.01121 D32 -1.15368 -0.00000 -0.00000 0.00003 0.00003 -1.15365 D33 3.01985 0.00000 -0.00000 0.00004 0.00003 3.01988 D34 -1.14045 0.00000 -0.00000 0.00004 0.00004 -1.14041 D35 0.97788 -0.00000 -0.00000 0.00004 0.00004 0.97792 D36 -1.16693 0.00000 -0.00000 0.00003 0.00003 -1.16690 D37 0.95596 0.00000 -0.00000 0.00004 0.00004 0.95599 D38 3.07429 0.00000 -0.00000 0.00004 0.00004 3.07433 D39 -1.01743 -0.00000 0.00000 0.00001 0.00001 -1.01742 D40 1.10609 -0.00000 0.00000 0.00001 0.00001 1.10610 D41 -3.10976 -0.00000 0.00000 0.00001 0.00001 -3.10975 D42 -3.13592 0.00000 0.00000 0.00001 0.00001 -3.13591 D43 -1.01240 0.00000 0.00000 0.00002 0.00002 -1.01239 D44 1.05493 0.00000 0.00000 0.00001 0.00001 1.05495 D45 1.04181 -0.00000 0.00000 -0.00000 -0.00000 1.04181 D46 -3.11785 -0.00000 -0.00000 0.00000 0.00000 -3.11785 D47 -1.05052 -0.00000 -0.00000 0.00000 0.00000 -1.05052 D48 -0.03147 0.00000 0.00000 0.00007 0.00007 -0.03139 D49 -3.13955 0.00000 -0.00000 0.00002 0.00002 -3.13953 D50 2.04318 0.00000 -0.00000 0.00007 0.00007 2.04325 D51 -1.06490 0.00000 -0.00000 0.00002 0.00002 -1.06489 D52 -2.12679 0.00000 0.00000 0.00007 0.00007 -2.12672 D53 1.04831 0.00000 -0.00000 0.00002 0.00002 1.04833 D54 0.99091 0.00000 0.00000 -0.00002 -0.00002 0.99089 D55 3.08910 0.00000 0.00000 -0.00002 -0.00002 3.08908 D56 -1.09656 0.00000 0.00000 -0.00002 -0.00002 -1.09657 D57 -1.14297 -0.00000 0.00000 -0.00002 -0.00002 -1.14299 D58 0.95522 -0.00000 0.00000 -0.00002 -0.00002 0.95520 D59 3.05275 -0.00000 0.00000 -0.00002 -0.00002 3.05273 D60 3.06954 -0.00000 0.00000 -0.00004 -0.00003 3.06951 D61 -1.11545 0.00000 0.00000 -0.00004 -0.00004 -1.11549 D62 0.98208 -0.00000 0.00000 -0.00004 -0.00004 0.98204 D63 2.39218 0.00000 0.00000 -0.00001 -0.00001 2.39217 D64 -0.76857 -0.00000 -0.00000 -0.00004 -0.00004 -0.76861 D65 -1.75110 0.00000 -0.00000 -0.00001 -0.00001 -1.75111 D66 1.37133 -0.00000 -0.00000 -0.00003 -0.00004 1.37129 D67 0.32927 0.00000 0.00000 0.00001 0.00001 0.32928 D68 -2.83148 -0.00000 -0.00000 -0.00002 -0.00002 -2.83150 D69 -0.01316 -0.00000 0.00000 -0.00004 -0.00003 -0.01319 D70 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D71 3.10428 -0.00000 0.00000 -0.00004 -0.00003 3.10425 D72 -0.02529 -0.00000 0.00000 -0.00000 -0.00000 -0.02529 D73 2.85368 -0.00000 -0.00001 -0.00005 -0.00006 2.85362 D74 -0.28888 -0.00000 -0.00001 -0.00003 -0.00004 -0.28891 D75 -0.30051 -0.00000 -0.00001 -0.00009 -0.00009 -0.30061 D76 2.84012 -0.00000 -0.00001 -0.00007 -0.00007 2.84004 D77 3.12811 -0.00000 0.00000 0.00003 0.00003 3.12814 D78 -0.03433 -0.00000 -0.00000 0.00002 0.00002 -0.03430 D79 -0.01253 0.00000 0.00000 0.00001 0.00001 -0.01252 D80 3.10822 -0.00000 -0.00000 0.00000 0.00000 3.10822 D81 -3.13129 -0.00000 0.00000 -0.00001 -0.00001 -3.13130 D82 0.00515 -0.00000 -0.00000 -0.00003 -0.00003 0.00512 D83 0.00936 -0.00000 0.00000 0.00001 0.00001 0.00938 D84 -3.13739 -0.00000 -0.00000 -0.00001 -0.00001 -3.13739 D85 0.00666 0.00000 -0.00000 -0.00001 -0.00001 0.00665 D86 3.13845 -0.00000 -0.00000 -0.00002 -0.00003 3.13842 D87 -3.11430 0.00000 -0.00000 -0.00000 -0.00000 -3.11430 D88 0.01749 0.00000 0.00000 -0.00002 -0.00002 0.01747 D89 3.14112 -0.00000 -0.00000 -0.00004 -0.00004 3.14108 D90 0.00251 -0.00000 0.00000 -0.00001 -0.00001 0.00250 D91 0.00926 0.00000 -0.00000 -0.00002 -0.00002 0.00923 D92 -3.12936 0.00000 -0.00000 0.00001 0.00001 -3.12935 D93 3.13895 -0.00000 0.00000 0.00006 0.00006 3.13901 D94 -0.00106 0.00000 0.00000 0.00005 0.00005 -0.00101 D95 -0.00562 0.00000 0.00000 0.00002 0.00003 -0.00560 D96 3.13755 0.00000 0.00000 0.00002 0.00002 3.13756 D97 -0.00039 0.00000 -0.00000 -0.00003 -0.00003 -0.00042 D98 -3.13678 0.00000 -0.00000 -0.00001 -0.00001 -3.13679 D99 3.13962 -0.00000 -0.00000 -0.00002 -0.00002 3.13960 D100 0.00323 -0.00000 -0.00000 -0.00000 -0.00000 0.00322 D101 -3.11103 -0.00000 -0.00000 -0.00003 -0.00003 -3.11106 D102 0.01925 -0.00000 -0.00000 -0.00006 -0.00006 0.01919 D103 -0.00133 -0.00000 -0.00000 0.00002 0.00002 -0.00131 D104 3.12895 0.00000 0.00000 -0.00001 -0.00001 3.12894 D105 -0.02425 0.00000 0.00000 0.00006 0.00006 -0.02418 D106 3.10848 -0.00000 0.00000 0.00003 0.00003 3.10851 D107 -3.13342 0.00000 0.00000 0.00001 0.00001 -3.13340 D108 -0.00069 -0.00000 0.00000 -0.00002 -0.00002 -0.00071 D109 -3.14079 -0.00000 -0.00000 -0.00001 -0.00001 -3.14080 D110 0.00246 0.00000 -0.00000 0.00000 0.00000 0.00246 D111 0.01220 -0.00000 -0.00000 0.00002 0.00001 0.01221 D112 -3.12774 0.00000 -0.00000 0.00003 0.00003 -3.12771 D113 -3.14142 0.00000 0.00000 -0.00001 -0.00001 -3.14142 D114 -0.00177 0.00000 0.00000 -0.00001 -0.00001 -0.00178 D115 -0.00148 -0.00000 0.00000 -0.00002 -0.00002 -0.00150 D116 3.13817 -0.00000 0.00000 -0.00002 -0.00002 3.13815 D117 -0.00055 -0.00000 -0.00000 0.00002 0.00002 -0.00053 D118 3.14123 0.00000 -0.00000 -0.00001 -0.00001 3.14121 D119 -3.14015 -0.00000 -0.00000 0.00002 0.00002 -3.14013 D120 0.00162 -0.00000 -0.00000 -0.00001 -0.00001 0.00161 D121 3.13450 -0.00000 0.00000 -0.00003 -0.00003 3.13447 D122 0.00165 0.00000 -0.00000 0.00000 -0.00000 0.00165 D123 -0.00727 -0.00000 0.00000 -0.00000 0.00000 -0.00727 D124 -3.14012 0.00000 -0.00000 0.00003 0.00003 -3.14009 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000368 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-3.492540D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003768 7.875885 6.630624 2 9 0 -2.037020 10.798658 2.859704 3 9 0 2.342564 9.517311 -0.057302 4 8 0 1.068640 8.394192 4.422532 5 7 0 1.132105 11.116358 5.112701 6 7 0 2.111204 10.810169 5.992715 7 7 0 2.805768 12.410566 4.557061 8 7 0 -0.505505 7.375311 6.474954 9 7 0 3.789835 4.383161 12.018188 10 6 0 3.087525 11.612299 5.620285 11 6 0 1.571174 12.065199 4.263181 12 6 0 -0.112780 10.386901 5.120436 13 6 0 -0.073803 9.166333 4.164560 14 6 0 -1.363094 8.304710 4.346908 15 6 0 -1.346667 7.084824 3.417741 16 6 0 -1.492427 7.846123 5.774253 17 6 0 -2.215807 7.205925 8.006250 18 6 0 -0.890251 7.012836 7.750499 19 6 0 3.003157 4.832211 11.298998 20 6 0 0.112312 6.461107 8.677374 21 6 0 -0.129547 6.399342 10.052966 22 6 0 0.812075 5.864730 10.914105 23 6 0 2.024137 5.386685 10.408783 24 6 0 2.280179 5.453693 9.037434 25 6 0 1.330363 5.986994 8.183004 26 6 0 0.038947 9.658091 2.727416 27 6 0 1.155309 9.346475 1.957383 28 6 0 1.257501 9.832236 0.665244 29 6 0 0.283493 10.631343 0.093043 30 6 0 -0.835471 10.950565 0.851861 31 6 0 -0.934470 10.461576 2.140384 32 1 0 4.036700 11.628360 6.136275 33 1 0 0.961836 12.462488 3.464067 34 1 0 0.964757 8.014368 5.313072 35 1 0 -2.224766 8.931031 4.106024 36 1 0 -2.763776 6.974722 8.906692 37 1 0 -1.055226 6.790158 10.460505 38 1 0 0.620059 5.822236 11.979979 39 1 0 3.222379 5.085836 8.647895 40 1 0 1.524281 6.036165 7.118703 41 1 0 1.942337 8.734906 2.376393 42 1 0 0.407588 10.991297 -0.920805 43 1 0 -1.632770 11.571851 0.462162 44 1 0 -0.928402 11.056364 4.845553 45 1 0 -0.261943 10.050235 6.145793 46 1 0 -0.448957 6.493737 3.603847 47 1 0 -2.225180 6.458695 3.588129 48 1 0 -1.343956 7.398755 2.372393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867961 0.000000 3 F 8.718136 5.415859 0.000000 4 O 4.661418 4.227176 4.790949 0.000000 5 N 5.469022 3.901318 5.545367 2.809013 0.000000 6 N 5.931264 5.198428 6.190938 3.064207 1.351596 7 N 7.655958 5.378834 5.466062 4.378010 2.187431 8 N 2.552670 5.209114 7.441103 2.780015 4.304989 9 N 9.347620 12.609071 13.201194 9.010397 10.004260 10 C 7.217023 5.877396 6.097453 3.983306 2.080208 11 C 6.639672 4.073443 5.074776 3.708670 1.347132 12 C 4.116270 2.997190 5.796022 2.419445 1.442882 13 C 4.041216 2.867290 4.877102 1.402829 2.481085 14 C 2.844479 2.980894 5.882123 2.434554 3.836381 15 C 3.700592 3.818450 5.621685 2.925365 5.026975 16 C 1.737357 4.184333 7.176841 2.947303 4.245028 17 C 1.721068 6.279063 9.546838 5.004259 5.905305 18 C 2.542819 6.290263 8.813923 4.101313 5.280795 19 C 8.193950 11.498851 12.302524 7.982221 9.014523 20 C 3.987573 7.568307 9.518874 4.770227 5.951323 21 C 4.706777 8.644967 10.865108 6.092362 6.946095 22 C 6.078948 9.865818 11.664283 6.971694 7.831878 23 C 6.763907 10.137606 11.256216 6.767073 7.853239 24 C 6.291251 9.239654 9.961481 5.604613 6.984797 25 C 4.976192 7.926468 9.021658 4.472611 5.981341 26 C 5.260172 2.372348 3.616784 2.351834 3.001853 27 C 6.426488 3.621324 2.344720 2.644109 3.617880 28 C 7.587587 4.074738 1.341124 4.027511 4.630828 29 C 7.819118 3.614857 2.345942 4.936171 5.113937 30 C 6.895598 2.344830 3.602875 4.786478 4.696126 31 C 5.579431 1.358919 4.057144 3.673517 3.678878 32 H 7.993349 6.950855 6.759217 4.712339 3.121942 33 H 6.840324 3.482344 4.793800 4.181041 2.135194 34 H 4.183816 4.773044 5.744398 0.973714 3.112956 35 H 2.844958 2.253130 6.207859 3.351850 4.130089 36 H 2.459710 7.191434 10.625095 6.067124 6.835599 37 H 4.432111 8.648940 11.384490 6.598549 7.217994 38 H 6.779764 10.724004 12.708924 7.995699 8.686164 39 H 7.114680 9.685080 9.807777 5.782517 7.296166 40 H 4.911824 7.314594 8.017669 3.610712 5.475967 41 H 6.580300 4.508652 2.587510 2.250803 3.716876 42 H 8.852526 4.506159 2.581164 5.977725 6.078138 43 H 7.320500 2.551363 4.504916 5.751492 5.429504 44 H 4.196316 2.288895 6.091461 3.354741 2.078619 45 H 3.532770 3.809123 6.748766 2.735426 2.036484 46 H 4.195090 4.648445 5.508049 2.566140 5.113221 47 H 3.445491 4.404690 6.596104 3.910451 5.940498 48 H 4.595124 3.503877 4.897155 3.318823 5.240300 6 7 8 9 10 6 N 0.000000 7 N 2.259379 0.000000 8 N 4.344879 6.324289 0.000000 9 N 8.968308 11.003455 7.624327 0.000000 10 C 1.317315 1.359067 5.620711 9.679195 0.000000 11 C 2.204092 1.315243 5.585659 11.138954 2.084747 12 C 2.426136 3.595905 3.325451 9.942549 3.463150 13 C 3.289164 4.355574 2.955004 9.974262 4.253925 14 C 4.588763 5.855051 2.475443 10.038912 5.689432 15 C 5.697857 6.848672 3.184099 10.375468 6.709046 16 C 4.671130 6.386719 1.298715 8.881505 5.931589 17 C 5.980629 8.012578 2.301889 7.754442 7.296183 18 C 5.149590 7.279704 1.380737 6.857956 6.443258 19 C 8.042898 10.145154 6.484557 1.156608 8.844461 20 C 5.487924 7.721900 2.463356 5.385450 6.688233 21 C 6.400156 8.657705 3.727739 4.825831 7.561292 22 C 7.096843 9.339956 4.870723 3.504440 8.138596 23 C 6.994528 9.175430 5.082199 2.591318 7.925830 24 C 6.163660 8.291446 4.244875 3.508560 7.089227 25 C 5.354446 7.522403 2.866230 4.830105 6.426445 26 C 4.035308 4.310338 4.421713 11.323095 4.634808 27 C 4.397732 4.344076 5.201176 11.523671 4.720622 28 C 5.483348 4.918451 6.549610 12.845017 5.574051 29 C 6.178887 5.427243 7.207846 13.911984 6.274972 30 C 5.927140 5.396177 6.671618 13.755403 6.210126 31 C 4.923221 4.860892 5.338308 12.523466 5.441537 32 H 2.097040 2.149641 6.231753 9.335456 1.080479 33 H 3.231914 2.144159 6.090804 12.101491 3.144941 34 H 3.097218 4.825705 1.979908 8.131747 4.188750 35 H 5.088359 6.133259 3.314807 10.929816 6.140246 36 H 6.853272 8.915576 3.342695 7.703727 8.157531 37 H 6.793226 9.019252 4.065614 5.629798 7.990191 38 H 7.934124 10.162831 5.829601 3.481362 8.947566 39 H 6.407237 8.400009 4.884721 3.489217 7.195785 40 H 4.939985 6.988363 2.515504 5.645361 5.981828 41 H 4.172891 4.360195 4.963731 10.738489 4.484828 42 H 7.122632 6.145943 8.282894 14.917258 7.096025 43 H 6.721943 6.096905 7.418580 14.650039 6.992071 44 H 3.258189 3.982602 4.047707 10.873825 4.127584 45 H 2.496549 4.184027 2.706083 9.111402 3.732980 46 H 5.558121 6.819877 3.003935 9.655206 6.540061 47 H 6.597090 7.853282 3.482991 10.561919 7.675554 48 H 6.056617 6.863762 4.187428 11.335386 6.923928 11 12 13 14 15 11 C 0.000000 12 C 2.527306 0.000000 13 C 3.334531 1.550807 0.000000 14 C 4.770557 2.548950 1.561383 0.000000 15 C 5.833756 3.914762 2.551589 1.533541 0.000000 16 C 5.428591 2.964195 2.519238 1.504773 2.480720 17 C 7.208630 4.782180 4.815596 3.914745 4.671669 18 C 6.614105 4.348104 4.261819 3.671097 4.357327 19 C 10.191635 8.873459 8.896770 8.913695 9.279518 20 C 7.281431 5.302295 5.264825 4.932406 5.493759 21 C 8.277440 6.342772 6.506357 6.140941 6.780670 22 C 9.124519 7.407563 7.565826 7.335730 7.895839 23 C 9.087143 7.585196 7.594565 7.532233 7.944852 24 C 8.185854 6.738373 6.562761 6.588078 6.884443 25 C 7.236545 5.551681 5.312981 5.228972 5.574895 26 C 3.240442 2.506138 1.523128 2.533794 3.003029 27 C 3.589026 3.563066 2.532745 3.624563 3.675268 28 C 4.246135 4.694045 3.802762 4.770272 4.680406 29 C 4.593922 5.048908 4.341793 5.120532 5.127265 30 C 4.321048 4.365860 3.838957 4.415234 4.667871 31 C 3.654604 3.092161 2.552585 3.115211 3.633731 32 H 3.127000 4.448745 5.181261 6.588342 7.550814 33 H 1.080609 2.864685 3.525319 4.844773 5.852402 34 H 4.228385 2.612873 1.929951 2.537058 3.130339 35 H 4.925127 2.758454 2.164587 1.092145 2.157145 36 H 8.140451 5.745126 5.875962 4.952010 5.670001 37 H 8.551659 6.507004 6.800613 6.305927 7.054949 38 H 9.971369 8.272035 8.529081 8.267971 8.875476 39 H 8.406171 7.188014 6.900403 7.063016 7.226801 40 H 6.671242 5.059836 4.591164 4.600661 4.799912 41 H 3.845592 3.805570 2.729192 3.872192 3.824229 42 H 5.420416 6.093658 5.424312 6.172671 6.095976 43 H 4.995638 5.041229 4.682376 5.083128 5.380587 44 H 2.757678 1.090404 2.183187 2.830053 4.241076 45 H 3.311288 1.089472 2.177605 2.737768 4.172836 46 H 5.962956 4.191632 2.756431 2.160420 1.090827 47 H 6.804476 4.716036 3.505996 2.174101 1.092179 48 H 5.817969 4.242234 2.819483 2.172517 1.091472 16 17 18 19 20 16 C 0.000000 17 C 2.432066 0.000000 18 C 2.227674 1.363741 0.000000 19 C 7.734129 6.611678 5.701368 0.000000 20 C 3.594659 2.534817 1.472629 4.228853 0.000000 21 C 4.717839 3.031848 2.501280 3.717840 1.398057 22 C 5.971158 4.407096 3.771533 2.452566 2.418325 23 C 6.316165 5.201819 4.266673 1.434714 2.794143 24 C 5.532145 4.934323 3.760153 2.454304 2.417472 25 C 4.150492 3.753979 2.484057 3.720374 1.397439 26 C 3.861547 6.242045 5.752577 10.273640 6.754857 27 C 4.881604 7.248115 6.571939 10.538449 7.387251 28 C 6.132594 8.535323 7.922290 11.879574 8.767565 29 C 6.571719 8.977686 8.550316 12.907360 9.545204 30 C 5.856543 8.192249 7.943546 12.700866 9.071504 31 C 4.511864 6.830042 6.585526 11.448794 7.735098 32 H 6.708772 7.883436 6.941442 8.597067 6.968393 33 H 5.715872 7.639391 7.176520 11.125389 7.994801 34 H 2.505743 4.245324 3.222603 7.079019 3.802343 35 H 2.120456 4.264720 4.329273 9.791342 5.697342 36 H 3.491109 1.079129 2.201892 6.600833 2.930574 37 H 4.823606 2.746484 2.724139 4.583351 2.156612 38 H 6.860740 5.074175 4.646188 2.668903 3.401935 39 H 6.173038 5.871997 4.629512 2.672215 3.400700 40 H 3.766168 4.018001 2.680115 4.594720 2.145621 41 H 4.912534 7.164023 6.314277 9.796390 6.944172 42 H 7.637144 10.045076 9.628294 13.928206 10.617667 43 H 6.489919 8.735817 8.628778 13.577614 9.831314 44 H 3.389137 5.145220 4.978984 9.790005 6.073082 45 H 2.551518 3.920330 3.492226 8.027713 4.408039 46 H 2.761963 4.796887 4.202253 8.596110 5.104583 47 H 2.690914 4.480874 4.406181 9.457191 5.600383 48 H 3.434360 5.704178 5.410989 10.255185 6.538554 21 22 23 24 25 21 C 0.000000 22 C 1.383482 0.000000 23 C 2.406333 1.397487 0.000000 24 C 2.780708 2.417886 1.396655 0.000000 25 C 2.407931 2.782532 2.407444 1.384417 0.000000 26 C 8.019446 9.055892 9.010510 7.906732 6.701354 27 C 8.710621 9.615780 9.373418 8.157586 7.076377 28 C 10.091481 10.999029 10.737188 9.503214 8.444400 29 C 10.829613 11.836190 11.702598 10.526013 9.386873 30 C 10.289426 11.394248 11.422298 10.340527 9.114468 31 C 8.930767 10.057813 10.142697 9.109455 7.852681 32 H 7.748594 8.151398 7.827084 7.044757 6.583188 33 H 9.020336 9.952684 9.971187 9.051169 8.020985 34 H 5.125662 6.001318 5.830376 4.707257 3.532764 35 H 6.794521 8.060681 8.386915 7.530286 6.158576 36 H 2.929875 4.248352 5.263293 5.269924 4.273325 37 H 1.084300 2.132835 3.384507 3.864737 3.394573 38 H 2.146704 1.083866 2.151697 3.398587 3.866355 39 H 3.864575 3.398816 2.151052 1.083883 2.146610 40 H 3.387764 3.865449 3.390621 2.142938 1.082939 41 H 8.287179 9.077881 8.702676 7.433032 6.453081 42 H 11.907906 12.903891 12.743017 11.547216 10.429472 43 H 10.999911 12.156957 12.270474 11.237363 9.979087 44 H 7.031584 8.173716 8.474212 7.697842 6.476041 45 H 5.349070 6.434964 6.719222 5.996013 4.816180 46 H 6.457714 7.444845 7.324542 6.168771 4.938769 47 H 6.796273 7.952838 8.107233 7.141653 5.829002 48 H 7.839950 8.942178 8.942933 7.832011 6.550439 26 27 28 29 30 26 C 0.000000 27 C 1.391517 0.000000 28 C 2.401614 1.384207 0.000000 29 C 2.819033 2.426255 1.383719 0.000000 30 C 2.439837 2.785407 2.380340 1.389169 0.000000 31 C 1.392026 2.375735 2.716034 2.388276 1.381739 32 H 5.611087 5.565299 6.393918 7.183402 7.219590 33 H 3.042864 3.466565 3.852149 3.895773 3.512811 34 H 3.200713 3.615449 4.999264 5.878893 5.635999 35 H 2.748377 4.026681 4.977681 5.028563 4.074093 36 H 7.296518 8.323301 9.605077 10.016843 9.187273 37 H 8.320031 9.150099 10.514280 11.136928 10.472980 38 H 10.033016 10.637631 12.021217 12.827317 12.339098 39 H 8.129688 8.196876 9.492722 10.610146 10.565952 40 H 5.882854 6.142762 7.491893 8.486173 8.306207 41 H 2.144383 1.081202 2.145032 3.400283 3.866466 42 H 3.901647 3.398308 2.140404 1.082984 2.165456 43 H 3.404188 3.867993 3.379522 2.166303 1.083304 44 H 2.716144 3.950582 4.873566 4.922976 3.996174 45 H 3.453927 4.477349 5.691453 6.104996 5.400485 46 H 3.319536 3.663690 4.763712 5.475584 5.252251 47 H 4.012884 4.735643 5.661546 5.993335 5.440161 48 H 2.672651 3.195649 3.950160 4.277109 3.896913 31 32 33 34 35 31 C 0.000000 32 H 6.483908 0.000000 33 H 3.058065 4.158276 0.000000 34 H 4.434167 4.814086 4.817115 0.000000 35 H 2.805561 7.113610 4.799764 3.531330 0.000000 36 H 7.828629 8.693562 8.580089 5.281754 5.211918 37 H 9.094961 8.248325 9.230061 5.663487 6.806658 38 H 10.988980 8.918150 10.804191 7.026515 8.930667 39 H 9.408808 7.055208 9.295006 4.979378 8.067559 40 H 7.100238 6.208869 7.414199 2.736176 5.613541 41 H 3.363496 5.186053 4.004908 3.177880 4.516064 42 H 3.384169 7.961073 4.658186 6.930640 6.036803 43 H 2.129968 8.021324 4.066527 6.552416 4.538956 44 H 2.769792 5.161916 2.731060 3.613359 2.597018 45 H 4.082253 4.579181 3.808970 2.518525 3.044002 46 H 4.256900 7.273146 6.134808 2.689304 3.057136 47 H 4.448029 8.510559 6.798382 3.946042 2.525997 48 H 3.098771 7.810750 5.670082 3.789028 2.475716 36 37 38 39 40 36 H 0.000000 37 H 2.316795 0.000000 38 H 4.714197 2.460133 0.000000 39 H 6.282429 4.948553 4.291520 0.000000 40 H 4.739749 4.288357 4.949282 2.474892 0.000000 41 H 8.239572 8.838569 10.122299 7.367901 5.472429 42 H 11.080168 12.219804 13.899445 11.591270 9.509681 43 H 9.681057 11.097973 13.068796 11.517252 9.215223 44 H 6.043281 7.052962 8.982976 8.205729 6.032020 45 H 4.831202 5.465724 7.258901 6.560966 4.499990 46 H 5.806023 6.889789 8.470732 6.395569 4.056754 47 H 5.370613 6.979127 8.883896 7.560547 5.167392 48 H 6.700205 8.116114 9.932194 8.098329 5.710595 41 42 43 44 45 41 H 0.000000 42 H 4.279984 0.000000 43 H 4.949134 2.532331 0.000000 44 H 4.441515 5.919459 4.469450 0.000000 45 H 4.560407 7.160354 6.041369 1.774003 0.000000 46 H 3.499681 6.436940 6.087598 4.752817 4.375516 47 H 4.900780 6.914220 6.022208 4.939768 4.826500 48 H 3.547540 5.178747 4.598601 4.434784 4.737050 46 47 48 46 H 0.000000 47 H 1.776639 0.000000 48 H 1.771034 1.771520 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338017 0.0735393 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1248988847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0837926878 Hartrees. 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-44707.chk" B after Tr= -0.000043 -0.000001 0.000010 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827039 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000770 0.000000033 -0.000005794 2 9 -0.000002678 -0.000001605 0.000001362 3 9 0.000002269 -0.000000026 -0.000001416 4 8 -0.000004423 -0.000001699 0.000006923 5 7 0.000002955 0.000000260 -0.000003481 6 7 0.000000848 0.000001427 -0.000004685 7 7 0.000004297 0.000001347 0.000002149 8 7 -0.000006983 0.000005667 -0.000002449 9 7 -0.000001836 0.000001008 -0.000000245 10 6 0.000002284 -0.000000402 0.000004396 11 6 -0.000008591 -0.000002459 0.000002035 12 6 -0.000002321 -0.000002430 -0.000001041 13 6 0.000005582 0.000001734 0.000002805 14 6 0.000004999 0.000001635 0.000004249 15 6 0.000000956 -0.000001972 0.000000752 16 6 0.000000122 -0.000001394 -0.000001403 17 6 0.000001631 0.000001190 0.000001542 18 6 0.000006699 -0.000006293 -0.000001006 19 6 -0.000002743 -0.000000289 -0.000003154 20 6 0.000003639 0.000000942 -0.000004301 21 6 -0.000001239 -0.000000128 -0.000002805 22 6 0.000004441 -0.000001783 0.000000914 23 6 0.000001963 0.000000414 0.000002682 24 6 -0.000000652 0.000001572 -0.000000302 25 6 -0.000002137 -0.000002129 -0.000000983 26 6 -0.000002072 -0.000001140 -0.000000444 27 6 -0.000001898 0.000002770 0.000002756 28 6 -0.000003603 0.000002762 0.000001348 29 6 0.000002205 -0.000002152 -0.000001000 30 6 0.000000757 0.000001768 0.000001857 31 6 0.000006737 -0.000001248 -0.000000101 32 1 -0.000000587 0.000000339 -0.000000358 33 1 0.000000244 -0.000001781 -0.000001641 34 1 -0.000001072 0.000002503 -0.000006353 35 1 -0.000001118 -0.000000925 0.000000612 36 1 -0.000000483 -0.000000183 0.000001945 37 1 -0.000000618 0.000000199 -0.000000247 38 1 -0.000000917 -0.000000540 0.000001120 39 1 -0.000001703 0.000001597 0.000001190 40 1 -0.000001617 0.000000432 0.000004999 41 1 -0.000000850 0.000000010 -0.000000862 42 1 0.000000379 -0.000000438 -0.000000104 43 1 -0.000000205 -0.000000541 -0.000000120 44 1 -0.000002249 0.000002357 -0.000000400 45 1 -0.000002095 -0.000002326 -0.000000239 46 1 -0.000001690 0.000001028 -0.000001051 47 1 0.000001870 0.000001384 -0.000000213 48 1 0.000000730 -0.000000500 0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008591 RMS 0.000002565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007911 RMS 0.000001876 Search for a local minimum. Step number 267 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 DE= 2.03D-09 DEPred=-3.49D-11 R=-5.80D+01 Trust test=-5.80D+01 RLast= 3.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 1 1 -1 1 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00042 0.00206 0.00234 0.00304 0.00361 Eigenvalues --- 0.00511 0.00673 0.00835 0.01020 0.01127 Eigenvalues --- 0.01370 0.01449 0.01516 0.01694 0.01839 Eigenvalues --- 0.01886 0.01905 0.01969 0.01983 0.02039 Eigenvalues --- 0.02085 0.02124 0.02161 0.02183 0.02263 Eigenvalues --- 0.02323 0.02394 0.02524 0.02551 0.02664 Eigenvalues --- 0.03111 0.03335 0.03527 0.03890 0.04056 Eigenvalues --- 0.04216 0.04303 0.04865 0.04895 0.05070 Eigenvalues --- 0.05377 0.05408 0.05527 0.05872 0.06688 Eigenvalues --- 0.07082 0.07531 0.07941 0.08795 0.09679 Eigenvalues --- 0.10966 0.11888 0.12605 0.13015 0.13610 Eigenvalues --- 0.13730 0.14055 0.14760 0.14872 0.15024 Eigenvalues --- 0.15225 0.15506 0.15632 0.15666 0.16044 Eigenvalues --- 0.16417 0.17246 0.18128 0.18308 0.18831 Eigenvalues --- 0.19419 0.20167 0.20435 0.20759 0.21394 Eigenvalues --- 0.21969 0.22070 0.22276 0.22494 0.22852 Eigenvalues --- 0.23136 0.23695 0.23938 0.24690 0.26397 Eigenvalues --- 0.26479 0.27323 0.27872 0.28781 0.29624 Eigenvalues --- 0.30212 0.30738 0.31023 0.32147 0.33011 Eigenvalues --- 0.33583 0.33820 0.34112 0.34241 0.34569 Eigenvalues --- 0.35014 0.35235 0.35425 0.35560 0.35567 Eigenvalues --- 0.35703 0.35877 0.36129 0.36244 0.36665 Eigenvalues --- 0.37360 0.37799 0.38021 0.38860 0.39622 Eigenvalues --- 0.39843 0.40540 0.41395 0.41934 0.42921 Eigenvalues --- 0.43509 0.44779 0.44926 0.45698 0.46616 Eigenvalues --- 0.47047 0.47360 0.48984 0.49296 0.50243 Eigenvalues --- 0.50533 0.51044 0.52003 0.53165 0.56080 Eigenvalues --- 0.58744 0.63282 1.26449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-2.76372211D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60323 0.27264 0.12414 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011894 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 3.28313 -0.00000 -0.00002 -0.00002 -0.00004 3.28309 R2 3.25235 0.00000 0.00000 0.00001 0.00001 3.25236 R3 2.56799 0.00000 0.00001 0.00001 0.00001 2.56800 R4 2.53436 0.00000 0.00000 -0.00000 -0.00000 2.53436 R5 2.65096 -0.00000 -0.00000 -0.00002 -0.00002 2.65094 R6 1.84005 -0.00001 -0.00000 -0.00002 -0.00002 1.84003 R7 2.55415 0.00000 -0.00001 -0.00000 -0.00001 2.55414 R8 2.54571 -0.00000 0.00000 -0.00001 -0.00001 2.54571 R9 2.72665 0.00000 0.00000 0.00001 0.00001 2.72666 R10 2.48936 -0.00000 0.00001 -0.00000 0.00000 2.48937 R11 2.56826 0.00000 0.00000 -0.00000 0.00000 2.56827 R12 2.48545 0.00001 -0.00001 0.00002 0.00001 2.48546 R13 2.45422 -0.00001 -0.00000 -0.00001 -0.00001 2.45420 R14 2.60921 -0.00000 -0.00000 -0.00001 -0.00001 2.60920 R15 2.18567 -0.00000 -0.00000 -0.00000 -0.00001 2.18567 R16 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R17 2.04205 0.00000 -0.00001 0.00001 0.00000 2.04205 R18 2.93060 -0.00001 -0.00002 0.00001 -0.00001 2.93059 R19 2.06056 0.00000 -0.00000 0.00002 0.00002 2.06059 R20 2.05880 0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95059 -0.00001 -0.00001 -0.00002 -0.00003 2.95056 R22 2.87830 -0.00000 -0.00000 -0.00002 -0.00002 2.87827 R23 2.89797 -0.00000 -0.00000 0.00001 0.00001 2.89798 R24 2.84361 -0.00001 -0.00001 -0.00004 -0.00004 2.84357 R25 2.06386 0.00000 -0.00001 0.00000 -0.00000 2.06385 R26 2.06136 -0.00000 0.00000 -0.00002 -0.00001 2.06135 R27 2.06392 -0.00000 -0.00000 -0.00001 -0.00001 2.06391 R28 2.06258 -0.00000 -0.00000 0.00000 -0.00000 2.06258 R29 2.57710 0.00000 0.00001 -0.00000 0.00000 2.57710 R30 2.03926 0.00000 0.00000 0.00001 0.00001 2.03927 R31 2.78286 -0.00000 -0.00000 -0.00001 -0.00002 2.78285 R32 2.71122 -0.00001 -0.00001 -0.00000 -0.00001 2.71121 R33 2.64195 -0.00000 0.00000 -0.00001 -0.00001 2.64194 R34 2.64078 -0.00001 -0.00000 -0.00001 -0.00001 2.64076 R35 2.61440 0.00000 0.00000 0.00001 0.00001 2.61441 R36 2.04903 0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64087 -0.00000 -0.00001 0.00001 0.00001 2.64087 R38 2.04821 0.00000 0.00000 0.00001 0.00001 2.04822 R39 2.63930 -0.00000 -0.00000 -0.00000 -0.00000 2.63929 R40 2.61617 -0.00000 -0.00000 -0.00000 -0.00001 2.61616 R41 2.04824 -0.00000 -0.00000 -0.00000 -0.00001 2.04823 R42 2.04646 -0.00001 -0.00001 -0.00002 -0.00002 2.04644 R43 2.62959 -0.00000 -0.00000 -0.00001 -0.00002 2.62957 R44 2.63055 -0.00000 -0.00001 0.00001 -0.00000 2.63055 R45 2.61577 0.00000 -0.00000 -0.00001 -0.00001 2.61576 R46 2.04318 -0.00000 0.00000 -0.00001 -0.00001 2.04316 R47 2.61485 -0.00000 -0.00001 0.00001 0.00000 2.61485 R48 2.62515 0.00000 -0.00000 0.00001 0.00001 2.62516 R49 2.04654 -0.00000 -0.00000 0.00000 0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 0.00001 0.00001 2.61111 R51 2.04715 -0.00000 -0.00000 0.00000 0.00000 2.04715 A1 1.55984 -0.00000 0.00001 -0.00001 -0.00001 1.55983 A2 1.87131 -0.00000 0.00000 -0.00002 -0.00001 1.87129 A3 1.91139 -0.00000 0.00000 0.00001 0.00001 1.91140 A4 2.10247 0.00000 0.00000 0.00001 0.00001 2.10248 A5 2.26616 -0.00000 -0.00000 -0.00002 -0.00002 2.26615 A6 1.78735 0.00000 -0.00000 0.00000 0.00000 1.78735 A7 1.78766 0.00000 -0.00000 0.00001 0.00001 1.78767 A8 1.96259 0.00000 0.00001 0.00000 0.00001 1.96260 A9 2.00995 -0.00000 -0.00000 -0.00001 -0.00001 2.00995 A10 2.12365 0.00000 -0.00000 0.00001 0.00001 2.12365 A11 2.14956 0.00000 0.00000 -0.00000 0.00000 2.14957 A12 1.92836 -0.00000 0.00000 -0.00002 -0.00001 1.92834 A13 2.14303 -0.00000 -0.00001 0.00001 0.00001 2.14303 A14 2.21180 0.00000 0.00000 0.00000 0.00001 2.21181 A15 1.95294 -0.00001 -0.00002 -0.00000 -0.00003 1.95291 A16 1.91093 0.00000 -0.00002 0.00002 0.00000 1.91093 A17 1.85396 0.00000 0.00003 0.00000 0.00003 1.85399 A18 1.92478 0.00000 0.00001 -0.00001 -0.00000 1.92478 A19 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91806 A20 1.90135 -0.00000 -0.00000 -0.00000 -0.00000 1.90135 A21 1.91806 0.00000 0.00000 0.00001 0.00001 1.91807 A22 1.92544 -0.00000 -0.00000 -0.00002 -0.00002 1.92542 A23 1.86600 0.00000 -0.00000 0.00003 0.00002 1.86603 A24 1.91940 0.00000 0.00000 0.00001 0.00001 1.91941 A25 1.90639 -0.00000 -0.00000 -0.00002 -0.00003 1.90636 A26 1.92782 0.00000 0.00000 -0.00001 -0.00000 1.92781 A27 1.93838 0.00000 -0.00001 0.00002 0.00001 1.93839 A28 1.92828 -0.00000 0.00001 -0.00002 -0.00001 1.92828 A29 1.88521 0.00000 0.00002 0.00000 0.00002 1.88523 A30 1.91051 0.00000 -0.00001 -0.00000 -0.00002 1.91049 A31 1.90816 -0.00000 0.00001 -0.00004 -0.00002 1.90813 A32 1.89249 0.00000 -0.00001 0.00004 0.00002 1.89251 A33 1.91398 0.00000 -0.00001 0.00003 0.00002 1.91400 A34 1.93145 -0.00000 -0.00000 -0.00000 -0.00001 1.93145 A35 1.92999 0.00000 0.00001 -0.00001 -0.00000 1.92999 A36 1.90149 0.00000 -0.00000 0.00000 -0.00000 1.90149 A37 1.89358 -0.00000 0.00000 -0.00001 -0.00001 1.89357 A38 1.89263 0.00000 0.00000 -0.00001 -0.00000 1.89262 A39 1.98376 0.00000 -0.00000 0.00002 0.00001 1.98377 A40 2.13779 0.00000 -0.00001 0.00002 0.00001 2.13780 A41 2.16149 -0.00000 0.00001 -0.00003 -0.00002 2.16147 A42 1.92862 -0.00000 -0.00001 0.00001 0.00001 1.92862 A43 2.11514 0.00000 0.00000 -0.00001 -0.00001 2.11513 A44 2.23918 -0.00000 0.00000 -0.00000 0.00000 2.23918 A45 1.98989 -0.00000 -0.00001 -0.00002 -0.00002 1.98986 A46 2.08300 0.00001 0.00001 0.00002 0.00002 2.08302 A47 2.21024 -0.00000 0.00000 -0.00000 0.00000 2.21024 A48 2.11538 -0.00000 -0.00001 0.00001 0.00000 2.11539 A49 2.09192 0.00000 0.00001 -0.00000 0.00000 2.09192 A50 2.07589 -0.00000 -0.00000 -0.00001 -0.00001 2.07588 A51 2.10804 0.00000 0.00000 0.00001 0.00001 2.10804 A52 2.09622 -0.00000 0.00000 0.00001 0.00001 2.09623 A53 2.07874 0.00000 -0.00000 -0.00001 -0.00002 2.07872 A54 2.09142 -0.00000 -0.00000 -0.00000 -0.00000 2.09142 A55 2.10213 0.00000 -0.00000 -0.00000 -0.00000 2.10213 A56 2.08959 0.00000 0.00000 0.00000 0.00001 2.08959 A57 2.09402 -0.00000 -0.00001 0.00001 -0.00000 2.09402 A58 2.09750 0.00000 0.00001 -0.00000 0.00001 2.09751 A59 2.09166 -0.00000 0.00000 -0.00001 -0.00001 2.09165 A60 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A61 2.08974 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A62 2.10055 -0.00000 -0.00000 0.00000 0.00000 2.10055 A63 2.10640 0.00000 -0.00000 0.00001 0.00001 2.10641 A64 2.08100 -0.00000 -0.00000 -0.00001 -0.00001 2.08099 A65 2.09577 0.00000 0.00000 -0.00000 -0.00000 2.09577 A66 2.10508 0.00000 0.00000 0.00000 0.00001 2.10508 A67 2.13234 -0.00000 0.00000 -0.00000 -0.00000 2.13234 A68 2.04530 -0.00000 -0.00000 -0.00000 -0.00000 2.04530 A69 2.09118 0.00000 0.00000 0.00000 0.00000 2.09118 A70 2.09001 0.00000 -0.00000 0.00001 0.00001 2.09001 A71 2.10195 -0.00000 0.00000 -0.00001 -0.00001 2.10194 A72 2.07174 0.00000 -0.00000 0.00000 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0.00003 -0.00175 D115 -0.00150 0.00000 0.00003 -0.00001 0.00001 -0.00148 D116 3.13815 0.00000 0.00004 -0.00003 0.00000 3.13815 D117 -0.00053 -0.00000 -0.00001 -0.00001 -0.00002 -0.00055 D118 3.14121 0.00000 -0.00000 0.00000 -0.00000 3.14121 D119 -3.14013 -0.00000 -0.00002 0.00001 -0.00001 -3.14014 D120 0.00161 0.00000 -0.00001 0.00002 0.00001 0.00162 D121 3.13447 0.00000 0.00001 0.00001 0.00002 3.13449 D122 0.00165 0.00000 -0.00002 0.00004 0.00002 0.00167 D123 -0.00727 0.00000 0.00001 -0.00000 0.00001 -0.00726 D124 -3.14009 -0.00000 -0.00003 0.00003 0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000623 0.000006 NO RMS Displacement 0.000119 0.000004 NO Predicted change in Energy=-2.164157D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003732 7.875975 6.630610 2 9 0 -2.037107 10.798523 2.859705 3 9 0 2.342646 9.517536 -0.057197 4 8 0 1.068624 8.394195 4.422573 5 7 0 1.132077 11.116347 5.112688 6 7 0 2.111157 10.810192 5.992729 7 7 0 2.805737 12.410540 4.557034 8 7 0 -0.505504 7.375311 6.474914 9 7 0 3.789709 4.382983 12.018195 10 6 0 3.087481 11.612322 5.620300 11 6 0 1.571148 12.065150 4.263131 12 6 0 -0.112822 10.386901 5.120426 13 6 0 -0.073808 9.166321 4.164574 14 6 0 -1.363072 8.304676 4.346895 15 6 0 -1.346582 7.084750 3.417773 16 6 0 -1.492424 7.846121 5.774225 17 6 0 -2.215769 7.205978 8.006227 18 6 0 -0.890219 7.012844 7.750465 19 6 0 3.003122 4.832131 11.298973 20 6 0 0.112336 6.461130 8.677342 21 6 0 -0.129447 6.399542 10.052951 22 6 0 0.812166 5.864918 10.914101 23 6 0 2.024148 5.386681 10.408762 24 6 0 2.280115 5.453530 9.037393 25 6 0 1.330304 5.986832 8.182964 26 6 0 0.038942 9.658092 2.727447 27 6 0 1.155331 9.346557 1.957435 28 6 0 1.257529 9.832352 0.665316 29 6 0 0.283494 10.631415 0.093096 30 6 0 -0.835507 10.950567 0.851897 31 6 0 -0.934507 10.461532 2.140405 32 1 0 4.036651 11.628400 6.136297 33 1 0 0.961839 12.462367 3.463959 34 1 0 0.964684 8.014332 5.313079 35 1 0 -2.224762 8.930942 4.105944 36 1 0 -2.763740 6.974812 8.906684 37 1 0 -1.055059 6.790487 10.460513 38 1 0 0.620186 5.822535 11.979992 39 1 0 3.222254 5.085542 8.647838 40 1 0 1.524161 6.035865 7.118657 41 1 0 1.942374 8.735011 2.376433 42 1 0 0.407602 10.991393 -0.920743 43 1 0 -1.632839 11.571815 0.462200 44 1 0 -0.928441 11.056368 4.845497 45 1 0 -0.262032 10.050252 6.145783 46 1 0 -0.448886 6.493669 3.603931 47 1 0 -2.225099 6.458630 3.588136 48 1 0 -1.343821 7.398646 2.372416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867789 0.000000 3 F 8.718098 5.415854 0.000000 4 O 4.661336 4.227163 4.790967 0.000000 5 N 5.468912 3.901367 5.545212 2.808985 0.000000 6 N 5.931155 5.198468 6.190812 3.064198 1.351593 7 N 7.655842 5.378909 5.465807 4.377976 2.187424 8 N 2.552655 5.209024 7.441073 2.779947 4.304960 9 N 9.347615 12.609079 13.201239 9.010416 10.004361 10 C 7.216917 5.877461 6.097284 3.983300 2.080209 11 C 6.639553 4.073507 5.074523 3.708620 1.347129 12 C 4.116159 2.997192 5.795938 2.419440 1.442887 13 C 4.041136 2.867282 4.877084 1.402816 2.481064 14 C 2.844451 2.980828 5.882126 2.434519 3.836365 15 C 3.700609 3.818425 5.621767 2.925318 5.026953 16 C 1.737336 4.184230 7.176829 2.947255 4.244999 17 C 1.721076 6.278932 9.546792 5.004165 5.905220 18 C 2.542834 6.290171 8.813880 4.101227 5.280747 19 C 8.193954 11.498825 12.302513 7.982196 9.014560 20 C 3.987578 7.568222 9.518827 4.770145 5.951275 21 C 4.706781 8.644824 10.865000 6.092222 6.945926 22 C 6.078957 9.865703 11.664191 6.971581 7.831745 23 C 6.763918 10.137558 11.256185 6.767025 7.853232 24 C 6.291254 9.239652 9.961506 5.604621 6.984897 25 C 4.976197 7.926469 9.021693 4.472629 5.981456 26 C 5.260084 2.372352 3.616773 2.351836 3.001804 27 C 6.426428 3.621319 2.344716 2.644129 3.617778 28 C 7.587521 4.074733 1.341124 4.027525 4.630713 29 C 7.819040 3.614864 2.345937 4.936188 5.113859 30 C 6.895494 2.344835 3.602873 4.786489 4.696084 31 C 5.579313 1.358927 4.057131 3.673514 3.678860 32 H 7.993248 6.950920 6.759050 4.712337 3.121943 33 H 6.840206 3.482409 4.793454 4.180953 2.135195 34 H 4.183701 4.772998 5.744411 0.973704 3.112984 35 H 2.844941 2.253038 6.207822 3.351827 4.130120 36 H 2.459716 7.191294 10.625054 6.067034 6.835503 37 H 4.432128 8.648760 11.384349 6.598380 7.217746 38 H 6.779770 10.723866 12.708809 7.995568 8.685985 39 H 7.114677 9.685118 9.807850 5.782575 7.296351 40 H 4.911824 7.314658 8.017782 3.610832 5.476216 41 H 6.580267 4.508647 2.587493 2.250840 3.716777 42 H 8.852455 4.506172 2.581156 5.977743 6.078056 43 H 7.320373 2.551361 4.504921 5.751497 5.429479 44 H 4.196231 2.288885 6.091339 3.354742 2.078634 45 H 3.532627 3.809083 6.748710 2.735438 2.036512 46 H 4.195092 4.648450 5.508201 2.566128 5.113213 47 H 3.445546 4.404614 6.596184 3.910410 5.940472 48 H 4.595146 3.503891 4.897218 3.318757 5.240273 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344862 6.324248 0.000000 9 N 8.968433 11.003581 7.624358 0.000000 10 C 1.317318 1.359068 5.620692 9.679336 0.000000 11 C 2.204096 1.315249 5.585612 11.139063 2.084760 12 C 2.426144 3.595902 3.325435 9.942636 3.463159 13 C 3.289154 4.355543 2.954954 9.974290 4.253917 14 C 4.588752 5.855019 2.475400 10.038907 5.689420 15 C 5.697830 6.848628 3.184015 10.375369 6.709020 16 C 4.671109 6.386678 1.298707 8.881521 5.931568 17 C 5.980536 8.012485 2.301868 7.754416 7.296093 18 C 5.149538 7.279644 1.380731 6.857946 6.443206 19 C 8.042949 10.145195 6.484578 1.156605 8.844515 20 C 5.487875 7.721841 2.463360 5.385450 6.688182 21 C 6.399964 8.657512 3.727719 4.825814 7.561092 22 C 7.096690 9.339796 4.870720 3.504414 8.138430 23 C 6.994525 9.175412 5.082218 2.591311 7.925822 24 C 6.163793 8.291554 4.244904 3.508579 7.089364 25 C 5.354592 7.522519 2.866269 4.830114 6.426590 26 C 4.035280 4.310280 4.421654 11.323119 4.634783 27 C 4.397662 4.343932 5.201135 11.523711 4.720538 28 C 5.483264 4.918279 6.549562 12.845054 5.573947 29 C 6.178834 5.427130 7.207797 13.912025 6.274911 30 C 5.927115 5.396130 6.671558 13.755435 6.210107 31 C 4.923214 4.860879 5.338237 12.523486 5.441541 32 H 2.097046 2.149643 6.231741 9.335618 1.080479 33 H 3.231918 2.144168 6.090738 12.101580 3.144954 34 H 3.097282 4.825735 1.979814 8.131792 4.188817 35 H 5.088392 6.133270 3.314795 10.929846 6.140277 36 H 6.853166 8.915473 3.342683 7.703686 8.157426 37 H 6.792940 9.018969 4.065590 5.629764 7.989893 38 H 7.933916 10.162615 5.829594 3.481328 8.947338 39 H 6.407476 8.400224 4.884754 3.489255 7.196042 40 H 4.940291 6.988622 2.515564 5.645369 5.982134 41 H 4.172824 4.360038 4.963712 10.738546 4.484737 42 H 7.122572 6.145817 8.282847 14.917300 7.095953 43 H 6.721929 6.096891 7.418508 14.650063 6.992071 44 H 3.258205 3.982596 4.047723 10.873942 4.127594 45 H 2.496589 4.184051 2.706089 9.111518 3.733019 46 H 5.558107 6.819849 3.003839 9.655078 6.540050 47 H 6.597066 7.853235 3.482930 10.561824 7.675529 48 H 6.056582 6.863706 4.187340 11.335273 6.923890 11 12 13 14 15 11 C 0.000000 12 C 2.527297 0.000000 13 C 3.334487 1.550804 0.000000 14 C 4.770517 2.548948 1.561370 0.000000 15 C 5.833709 3.914766 2.551588 1.533544 0.000000 16 C 5.428544 2.964173 2.519202 1.504750 2.480689 17 C 7.208541 4.782103 4.815521 3.914707 4.671626 18 C 6.614047 4.348070 4.261761 3.671063 4.357253 19 C 10.191672 8.873501 8.896761 8.913674 9.279414 20 C 7.281376 5.302267 5.264769 4.932368 5.493670 21 C 8.277267 6.342643 6.506240 6.140882 6.780598 22 C 9.124381 7.407470 7.565734 7.335684 7.895765 23 C 9.087130 7.585205 7.594536 7.532209 7.944758 24 C 8.185946 6.738466 6.562784 6.588065 6.884325 25 C 7.236646 5.551789 5.313016 5.228967 5.574781 26 C 3.240357 2.506102 1.523117 2.533770 3.003050 27 C 3.588856 3.563010 2.532731 3.624554 3.675312 28 C 4.245942 4.693974 3.802743 4.770259 4.680462 29 C 4.593783 5.048851 4.341785 5.120518 5.127324 30 C 4.320973 4.365814 3.838951 4.415210 4.667918 31 C 3.654568 3.092128 2.552573 3.115172 3.633749 32 H 3.127012 4.448757 5.181254 6.588331 7.550782 33 H 1.080609 2.864670 3.525244 4.844707 5.852324 34 H 4.228394 2.612895 1.929924 2.536978 3.130216 35 H 4.925130 2.758493 2.164589 1.092144 2.157129 36 H 8.140355 5.745039 5.875888 4.951977 5.669971 37 H 8.551408 6.506807 6.800463 6.305867 7.054910 38 H 9.971184 8.271904 8.528968 8.267920 8.875413 39 H 8.406351 7.188170 6.900467 7.063013 7.226664 40 H 6.671470 5.060056 4.591282 4.600683 4.799778 41 H 3.845421 3.805531 2.729187 3.872193 3.824262 42 H 5.420272 6.093601 5.424305 6.172661 6.096043 43 H 4.995597 5.041184 4.682365 5.083092 5.380623 44 H 2.757669 1.090415 2.183192 2.830073 4.241106 45 H 3.311305 1.089474 2.177603 2.737759 4.172827 46 H 5.962926 4.191653 2.756461 2.160435 1.090821 47 H 6.804423 4.716030 3.505984 2.174096 1.092173 48 H 5.817913 4.242238 2.819474 2.172517 1.091472 16 17 18 19 20 16 C 0.000000 17 C 2.432045 0.000000 18 C 2.227673 1.363744 0.000000 19 C 7.734139 6.611668 5.701361 0.000000 20 C 3.594655 2.534811 1.472619 4.228856 0.000000 21 C 4.717817 3.031857 2.501271 3.717840 1.398053 22 C 5.971150 4.407104 3.771531 2.452562 2.418330 23 C 6.316174 5.201818 4.266671 1.434709 2.794151 24 C 5.532161 4.934304 3.760141 2.454306 2.417470 25 C 4.150515 3.753957 2.484045 3.720371 1.397432 26 C 3.861499 6.241963 5.752512 10.273622 6.754792 27 C 4.881578 7.248053 6.571886 10.538439 7.387197 28 C 6.132561 8.535257 7.922233 11.879561 8.767506 29 C 6.571680 8.977615 8.550261 12.907352 9.545148 30 C 5.856487 8.192161 7.943481 12.700855 9.071441 31 C 4.511795 6.829943 6.585452 11.448774 7.735027 32 H 6.708755 7.883350 6.941393 8.597131 6.968345 33 H 5.715808 7.639307 7.176458 11.125411 7.994740 34 H 2.505660 4.245205 3.222499 7.079022 3.802263 35 H 2.120453 4.264715 4.329277 9.791358 5.697340 36 H 3.491092 1.079135 2.201901 6.600820 2.930577 37 H 4.823582 2.746525 2.724147 4.583340 2.156615 38 H 6.860727 5.074187 4.646188 2.668908 3.401943 39 H 6.173058 5.871969 4.629494 2.672218 3.400692 40 H 3.766207 4.017963 2.680094 4.594707 2.145600 41 H 4.912530 7.163984 6.314243 9.796396 6.944136 42 H 7.637109 10.045010 9.628242 13.928197 10.617613 43 H 6.489847 8.735712 8.628702 13.577596 9.831241 44 H 3.389144 5.145185 4.978994 9.790079 6.073094 45 H 2.551493 3.920234 3.492202 8.027788 4.408031 46 H 2.761934 4.796819 4.202150 8.595972 5.104462 47 H 2.690898 4.480864 4.406137 9.457103 5.600324 48 H 3.434330 5.704143 5.410916 10.255064 6.538458 21 22 23 24 25 21 C 0.000000 22 C 1.383487 0.000000 23 C 2.406337 1.397490 0.000000 24 C 2.780699 2.417881 1.396654 0.000000 25 C 2.407915 2.782524 2.407442 1.384413 0.000000 26 C 8.019321 9.055791 9.010471 7.906745 6.701375 27 C 8.710507 9.615687 9.373387 8.157610 7.076410 28 C 10.091362 10.998930 10.737152 9.503232 8.444427 29 C 10.829496 11.836095 11.702567 10.526036 9.386902 30 C 10.289302 11.394148 11.422264 10.340544 9.114491 31 C 8.930636 10.057706 10.142656 9.109462 7.852695 32 H 7.748387 8.151222 7.827079 7.044912 6.583346 33 H 9.020176 9.952555 9.971164 9.051232 8.021055 34 H 5.125530 6.001224 5.830352 4.707290 3.532800 35 H 6.794500 8.060673 8.386927 7.530306 6.158602 36 H 2.929908 4.248375 5.263294 5.269901 4.273298 37 H 1.084298 2.132827 3.384504 3.864727 3.394562 38 H 2.146713 1.083871 2.151707 3.398591 3.866353 39 H 3.864562 3.398809 2.151045 1.083879 2.146604 40 H 3.387737 3.865430 3.390607 2.142924 1.082928 41 H 8.287085 9.077807 8.702661 7.433072 6.453132 42 H 11.907791 12.903796 12.742986 11.547237 10.429501 43 H 10.999777 12.156848 12.270433 11.237372 9.979100 44 H 7.031500 8.173666 8.474258 7.697961 6.476172 45 H 5.348946 6.434887 6.719263 5.996146 4.816329 46 H 6.457613 7.444741 7.324414 6.168618 4.938618 47 H 6.796255 7.952813 8.107164 7.141539 5.828888 48 H 7.839869 8.942091 8.942823 7.831878 6.550316 26 27 28 29 30 26 C 0.000000 27 C 1.391509 0.000000 28 C 2.401604 1.384201 0.000000 29 C 2.819037 2.426256 1.383720 0.000000 30 C 2.439844 2.785408 2.380340 1.389173 0.000000 31 C 1.392026 2.375725 2.716022 2.388276 1.381742 32 H 5.611065 5.565223 6.393821 7.183345 7.219575 33 H 3.042721 3.466314 3.851859 3.895543 3.512672 34 H 3.200693 3.615455 4.999265 5.878891 5.635983 35 H 2.748337 4.026643 4.977631 5.028509 4.074031 36 H 7.296437 8.323242 9.605013 10.016772 9.187181 37 H 8.319874 9.149954 10.514128 11.136776 10.472820 38 H 10.032893 10.637517 12.021095 12.827197 12.338973 39 H 8.129743 8.196946 9.492787 10.610214 10.566014 40 H 5.882953 6.142877 7.491997 8.486274 8.306300 41 H 2.144374 1.081196 2.145016 3.400273 3.866461 42 H 3.901652 3.398307 2.140405 1.082985 2.165465 43 H 3.404193 3.867996 3.379528 2.166315 1.083305 44 H 2.716089 3.950501 4.873457 4.922874 3.996082 45 H 3.453896 4.477317 5.691403 6.104947 5.400433 46 H 3.319604 3.663800 4.763834 5.475700 5.252343 47 H 4.012882 4.735674 5.661587 5.993369 5.440171 48 H 2.672671 3.195672 3.950206 4.277177 3.896986 31 32 33 34 35 31 C 0.000000 32 H 6.483914 0.000000 33 H 3.057983 4.158288 0.000000 34 H 4.434137 4.814162 4.817081 0.000000 35 H 2.805495 7.113642 4.799743 3.531277 0.000000 36 H 7.828527 8.693459 8.580003 5.281642 5.211914 37 H 9.094795 8.248015 9.229835 5.663324 6.806637 38 H 10.988850 8.917907 10.804023 7.026407 8.930653 39 H 9.408858 7.055499 9.295140 4.979464 8.067584 40 H 7.100322 6.209193 7.414375 2.736323 5.613586 41 H 3.363484 5.185969 4.004665 3.177915 4.516040 42 H 3.384174 7.961004 4.657956 6.930639 6.036752 43 H 2.129969 8.021327 4.066447 6.552391 4.538881 44 H 2.769726 5.161930 2.731050 3.613383 2.597079 45 H 4.082208 4.579226 3.808981 2.518571 3.044029 46 H 4.256956 7.273128 6.134745 2.689198 3.057132 47 H 4.448008 8.510532 6.798298 3.945929 2.525956 48 H 3.098812 7.810704 5.669991 3.788900 2.475704 36 37 38 39 40 36 H 0.000000 37 H 2.316883 0.000000 38 H 4.714225 2.460121 0.000000 39 H 6.282394 4.948539 4.291523 0.000000 40 H 4.739700 4.288337 4.949268 2.474879 0.000000 41 H 8.239538 8.838446 10.122205 7.367988 5.472566 42 H 11.080101 12.219655 13.899325 11.591337 9.509780 43 H 9.680944 11.097800 13.068660 11.517306 9.215303 44 H 6.043233 7.052813 8.982888 8.205902 6.032244 45 H 4.831092 5.465515 7.258780 6.561164 4.500253 46 H 5.805966 6.889722 8.470640 6.395397 4.056576 47 H 5.370618 6.979161 8.883891 7.560398 5.167230 48 H 6.700184 8.116068 9.932119 8.098174 5.710456 41 42 43 44 45 41 H 0.000000 42 H 4.279971 0.000000 43 H 4.949130 2.532355 0.000000 44 H 4.441457 5.919354 4.469357 0.000000 45 H 4.560401 7.160303 6.041306 1.774011 0.000000 46 H 3.499784 6.437062 6.087675 4.752860 4.375525 47 H 4.900812 6.914264 6.022201 4.939785 4.826484 48 H 3.547529 5.178822 4.598672 4.434816 4.737044 46 47 48 46 H 0.000000 47 H 1.776628 0.000000 48 H 1.771023 1.771513 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338067 0.0735397 0.0655834 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1403093354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0992026085 Hartrees. 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-44707.chk" B after Tr= 0.000046 0.000066 -0.000080 Rot= 1.000000 -0.000003 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. SCF Done: E(RCAM-B3LYP) = -1794.79827039 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002824 -0.000005721 0.000001749 2 9 0.000001534 -0.000000783 -0.000001571 3 9 0.000002141 -0.000002222 -0.000001995 4 8 0.000004318 0.000001802 -0.000004177 5 7 -0.000004731 -0.000002650 -0.000002407 6 7 0.000001569 0.000004091 -0.000001231 7 7 0.000001805 0.000001813 -0.000000291 8 7 0.000005417 -0.000004196 -0.000000402 9 7 0.000004713 -0.000000497 0.000003036 10 6 -0.000002204 -0.000002082 -0.000001055 11 6 0.000001995 -0.000001298 0.000006222 12 6 -0.000005007 0.000001016 -0.000001181 13 6 -0.000000650 0.000003870 0.000000488 14 6 -0.000000445 -0.000001972 -0.000005029 15 6 0.000000562 0.000003018 -0.000003437 16 6 -0.000000892 0.000004230 -0.000000731 17 6 -0.000002953 0.000001910 0.000008238 18 6 -0.000005933 0.000001662 -0.000001370 19 6 -0.000007625 0.000000671 -0.000003475 20 6 0.000003575 -0.000001758 -0.000001136 21 6 0.000000039 -0.000002072 0.000005452 22 6 0.000002626 -0.000003550 0.000000099 23 6 -0.000002912 0.000002702 0.000001798 24 6 0.000000666 0.000000393 0.000001867 25 6 0.000000157 -0.000000688 -0.000000273 26 6 -0.000005837 -0.000000194 -0.000003919 27 6 0.000000235 0.000000549 0.000001161 28 6 -0.000002349 0.000007409 -0.000004905 29 6 0.000000058 -0.000000363 0.000001848 30 6 0.000001992 -0.000001849 0.000002525 31 6 0.000001786 0.000001711 -0.000000500 32 1 -0.000001078 0.000000857 0.000000280 33 1 -0.000000009 -0.000000225 0.000000022 34 1 0.000000327 -0.000002495 0.000004535 35 1 -0.000000710 0.000000010 0.000002879 36 1 0.000002032 0.000000025 -0.000001150 37 1 -0.000002246 0.000001771 -0.000001502 38 1 0.000000396 0.000000395 -0.000002609 39 1 0.000000135 0.000000063 -0.000000132 40 1 0.000000459 0.000000915 -0.000003330 41 1 0.000002783 -0.000001583 0.000002226 42 1 0.000000135 -0.000000330 0.000000920 43 1 0.000001051 -0.000001201 -0.000000357 44 1 0.000003725 -0.000002002 0.000001958 45 1 0.000000801 -0.000000030 -0.000000668 46 1 0.000001952 -0.000000174 0.000001054 47 1 -0.000001104 -0.000000663 0.000000510 48 1 0.000000526 -0.000000285 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008238 RMS 0.000002605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007778 RMS 0.000001797 Search for a local minimum. Step number 268 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 DE= 1.09D-10 DEPred=-2.16D-09 R=-5.04D-02 Trust test=-5.04D-02 RLast= 5.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 1 1 -1 1 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00202 0.00220 0.00268 0.00323 0.00389 Eigenvalues --- 0.00540 0.00612 0.00774 0.00973 0.01045 Eigenvalues --- 0.01370 0.01479 0.01535 0.01670 0.01788 Eigenvalues --- 0.01889 0.01924 0.01981 0.01999 0.02046 Eigenvalues --- 0.02100 0.02151 0.02171 0.02252 0.02267 Eigenvalues --- 0.02295 0.02440 0.02526 0.02547 0.02791 Eigenvalues --- 0.03109 0.03322 0.03596 0.04034 0.04113 Eigenvalues --- 0.04296 0.04506 0.04650 0.04931 0.05110 Eigenvalues --- 0.05346 0.05422 0.05507 0.05839 0.06114 Eigenvalues --- 0.07035 0.07556 0.07891 0.08468 0.10703 Eigenvalues --- 0.11017 0.11918 0.12559 0.13353 0.13683 Eigenvalues --- 0.13817 0.14179 0.14783 0.15016 0.15110 Eigenvalues --- 0.15269 0.15422 0.15662 0.15684 0.16201 Eigenvalues --- 0.16500 0.17440 0.18167 0.18619 0.19048 Eigenvalues --- 0.19969 0.20052 0.20464 0.21120 0.21630 Eigenvalues --- 0.22024 0.22268 0.22512 0.22664 0.22925 Eigenvalues --- 0.23296 0.23856 0.24565 0.25125 0.26219 Eigenvalues --- 0.26574 0.27317 0.28348 0.28821 0.29625 Eigenvalues --- 0.30138 0.31164 0.31341 0.32079 0.32726 Eigenvalues --- 0.33665 0.33958 0.34155 0.34344 0.35024 Eigenvalues --- 0.35114 0.35341 0.35534 0.35563 0.35578 Eigenvalues --- 0.35691 0.35894 0.36241 0.36300 0.36756 Eigenvalues --- 0.37050 0.37611 0.38191 0.38973 0.39580 Eigenvalues --- 0.40284 0.40536 0.41373 0.41981 0.43135 Eigenvalues --- 0.43698 0.44631 0.44849 0.46310 0.46579 Eigenvalues --- 0.47057 0.47531 0.49272 0.49472 0.50196 Eigenvalues --- 0.50365 0.51245 0.52057 0.53273 0.56171 Eigenvalues --- 0.58678 0.63012 1.26487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-2.69321589D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15437 0.84563 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015598 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28309 0.00001 0.00003 -0.00001 0.00003 3.28311 R2 3.25236 0.00000 -0.00001 0.00001 -0.00000 3.25236 R3 2.56800 -0.00000 -0.00001 0.00001 -0.00001 2.56799 R4 2.53436 0.00000 0.00000 0.00001 0.00001 2.53436 R5 2.65094 0.00000 0.00002 -0.00001 0.00001 2.65095 R6 1.84003 0.00001 0.00002 -0.00001 0.00001 1.84004 R7 2.55414 -0.00000 0.00001 -0.00000 0.00000 2.55414 R8 2.54571 -0.00000 0.00000 -0.00001 -0.00001 2.54570 R9 2.72666 -0.00000 -0.00001 0.00000 -0.00000 2.72666 R10 2.48937 -0.00000 -0.00000 0.00000 -0.00000 2.48937 R11 2.56827 -0.00000 -0.00000 0.00000 0.00000 2.56827 R12 2.48546 0.00000 -0.00001 0.00001 0.00000 2.48546 R13 2.45420 0.00000 0.00001 -0.00001 0.00001 2.45421 R14 2.60920 0.00000 0.00001 -0.00001 0.00000 2.60921 R15 2.18567 0.00001 0.00000 -0.00000 0.00000 2.18567 R16 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R17 2.04205 -0.00000 -0.00000 0.00000 0.00000 2.04206 R18 2.93059 -0.00000 0.00001 -0.00001 -0.00001 2.93059 R19 2.06059 -0.00000 -0.00002 0.00001 -0.00001 2.06057 R20 2.05881 -0.00000 -0.00000 -0.00000 -0.00000 2.05880 R21 2.95056 0.00000 0.00002 -0.00001 0.00001 2.95057 R22 2.87827 0.00000 0.00002 -0.00001 0.00001 2.87828 R23 2.89798 -0.00000 -0.00001 -0.00000 -0.00001 2.89797 R24 2.84357 0.00001 0.00004 -0.00001 0.00002 2.84359 R25 2.06385 0.00000 0.00000 -0.00000 0.00000 2.06385 R26 2.06135 0.00000 0.00001 -0.00001 0.00001 2.06136 R27 2.06391 0.00000 0.00001 -0.00000 0.00000 2.06391 R28 2.06258 -0.00000 0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 -0.00000 -0.00000 0.00000 -0.00000 2.57710 R30 2.03927 -0.00000 -0.00001 0.00000 -0.00001 2.03926 R31 2.78285 0.00000 0.00002 -0.00000 0.00001 2.78286 R32 2.71121 -0.00000 0.00001 -0.00001 -0.00000 2.71120 R33 2.64194 0.00000 0.00001 0.00000 0.00001 2.64195 R34 2.64076 0.00000 0.00001 -0.00001 -0.00000 2.64076 R35 2.61441 -0.00000 -0.00001 0.00000 -0.00001 2.61440 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64087 -0.00000 -0.00000 -0.00001 -0.00001 2.64086 R38 2.04822 -0.00000 -0.00001 0.00000 -0.00001 2.04821 R39 2.63929 0.00000 0.00000 -0.00000 -0.00000 2.63929 R40 2.61616 0.00000 0.00001 -0.00000 0.00000 2.61617 R41 2.04823 0.00000 0.00001 -0.00000 0.00000 2.04824 R42 2.04644 0.00000 0.00002 -0.00001 0.00001 2.04645 R43 2.62957 0.00000 0.00001 -0.00001 0.00001 2.62958 R44 2.63055 -0.00000 0.00000 -0.00001 -0.00001 2.63054 R45 2.61576 0.00001 0.00001 0.00000 0.00001 2.61577 R46 2.04316 0.00000 0.00001 0.00000 0.00001 2.04317 R47 2.61485 -0.00000 -0.00000 -0.00001 -0.00001 2.61484 R48 2.62516 -0.00000 -0.00001 0.00000 -0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 -0.00000 -0.00001 2.61110 R51 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 0.00000 0.00001 0.00000 0.00001 1.55984 A2 1.87129 0.00000 0.00001 -0.00002 -0.00001 1.87129 A3 1.91140 -0.00000 -0.00001 -0.00000 -0.00001 1.91139 A4 2.10248 0.00000 -0.00001 0.00001 0.00000 2.10248 A5 2.26615 0.00000 0.00002 -0.00001 0.00001 2.26616 A6 1.78735 0.00000 -0.00000 0.00001 0.00001 1.78736 A7 1.78767 -0.00000 -0.00001 -0.00000 -0.00001 1.78766 A8 1.96260 -0.00000 -0.00001 0.00001 -0.00000 1.96260 A9 2.00995 0.00000 0.00001 -0.00001 0.00000 2.00995 A10 2.12365 -0.00000 -0.00000 0.00001 0.00000 2.12365 A11 2.14957 -0.00000 -0.00000 -0.00000 -0.00000 2.14956 A12 1.92834 0.00000 0.00001 0.00000 0.00001 1.92836 A13 2.14303 -0.00000 -0.00001 0.00000 -0.00000 2.14303 A14 2.21181 -0.00000 -0.00001 -0.00000 -0.00001 2.21180 A15 1.95291 -0.00000 0.00002 -0.00003 -0.00000 1.95291 A16 1.91093 -0.00000 -0.00000 0.00001 0.00000 1.91094 A17 1.85399 -0.00000 -0.00003 0.00002 -0.00001 1.85398 A18 1.92478 0.00000 0.00000 0.00001 0.00001 1.92479 A19 1.91806 -0.00000 0.00000 -0.00001 -0.00001 1.91805 A20 1.90135 -0.00000 0.00000 -0.00000 0.00000 1.90135 A21 1.91807 -0.00000 -0.00001 0.00000 -0.00001 1.91807 A22 1.92542 0.00000 0.00001 -0.00001 0.00000 1.92542 A23 1.86603 -0.00000 -0.00002 0.00001 -0.00001 1.86601 A24 1.91941 -0.00000 -0.00001 0.00001 -0.00001 1.91941 A25 1.90636 0.00000 0.00002 -0.00002 0.00001 1.90637 A26 1.92781 0.00000 0.00000 0.00001 0.00001 1.92782 A27 1.93839 -0.00000 -0.00001 -0.00000 -0.00001 1.93838 A28 1.92828 0.00000 0.00001 0.00000 0.00001 1.92829 A29 1.88523 0.00000 -0.00002 0.00001 -0.00000 1.88523 A30 1.91049 0.00000 0.00001 0.00000 0.00002 1.91051 A31 1.90813 0.00000 0.00002 -0.00001 0.00002 1.90815 A32 1.89251 -0.00000 -0.00002 -0.00001 -0.00003 1.89248 A33 1.91400 -0.00000 -0.00002 0.00001 -0.00001 1.91399 A34 1.93145 -0.00000 0.00000 -0.00001 -0.00000 1.93145 A35 1.92999 0.00000 0.00000 0.00000 0.00001 1.93000 A36 1.90149 0.00000 0.00000 0.00000 0.00000 1.90150 A37 1.89357 0.00000 0.00001 -0.00000 0.00000 1.89358 A38 1.89262 0.00000 0.00000 0.00000 0.00001 1.89263 A39 1.98377 -0.00000 -0.00001 -0.00000 -0.00001 1.98376 A40 2.13780 0.00000 -0.00001 0.00001 -0.00000 2.13780 A41 2.16147 0.00000 0.00002 -0.00001 0.00001 2.16148 A42 1.92862 -0.00000 -0.00001 -0.00000 -0.00001 1.92862 A43 2.11513 0.00000 0.00001 0.00000 0.00001 2.11514 A44 2.23918 0.00000 -0.00000 0.00000 -0.00000 2.23918 A45 1.98986 0.00000 0.00002 -0.00001 0.00001 1.98988 A46 2.08302 -0.00000 -0.00002 0.00002 -0.00000 2.08302 A47 2.21024 -0.00000 -0.00000 -0.00001 -0.00001 2.21023 A48 2.11539 -0.00000 -0.00000 -0.00001 -0.00002 2.11537 A49 2.09192 0.00000 -0.00000 0.00001 0.00001 2.09193 A50 2.07588 0.00000 0.00001 0.00000 0.00001 2.07588 A51 2.10804 -0.00000 -0.00000 0.00000 -0.00000 2.10804 A52 2.09623 -0.00000 -0.00001 -0.00000 -0.00001 2.09622 A53 2.07872 0.00000 0.00002 0.00000 0.00002 2.07874 A54 2.09142 -0.00000 0.00000 -0.00001 -0.00000 2.09142 A55 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A56 2.08959 0.00000 -0.00000 0.00001 0.00000 2.08960 A57 2.09402 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A58 2.09751 -0.00000 -0.00001 0.00000 -0.00001 2.09750 A59 2.09165 0.00000 0.00001 0.00000 0.00001 2.09166 A60 2.09290 0.00000 -0.00000 0.00000 0.00000 2.09290 A61 2.08973 0.00000 0.00000 -0.00000 -0.00000 2.08973 A62 2.10055 -0.00000 -0.00000 0.00000 -0.00000 2.10055 A63 2.10641 -0.00000 -0.00001 -0.00000 -0.00001 2.10640 A64 2.08099 0.00000 0.00001 -0.00000 0.00000 2.08099 A65 2.09577 0.00000 0.00000 0.00001 0.00001 2.09578 A66 2.10508 -0.00000 -0.00000 0.00000 -0.00000 2.10508 A67 2.13234 0.00000 0.00000 -0.00000 -0.00000 2.13234 A68 2.04530 -0.00000 0.00000 -0.00000 0.00000 2.04530 A69 2.09118 -0.00000 -0.00000 0.00000 -0.00000 2.09118 A70 2.09001 -0.00000 -0.00001 0.00000 -0.00000 2.09001 A71 2.10194 0.00000 0.00001 -0.00001 0.00000 2.10194 A72 2.07174 0.00000 -0.00000 -0.00000 -0.00000 2.07174 A73 2.07410 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0.00780 D25 -3.13492 0.00000 -0.00004 0.00005 0.00001 -3.13491 D26 -0.00632 -0.00000 -0.00004 0.00000 -0.00004 -0.00636 D27 -3.13028 -0.00000 -0.00000 -0.00001 -0.00002 -3.13030 D28 0.01278 -0.00000 0.00002 -0.00002 -0.00000 0.01278 D29 -3.13988 -0.00000 -0.00001 0.00000 -0.00001 -3.13988 D30 0.88831 -0.00000 0.00001 -0.00003 -0.00002 0.88829 D31 3.01120 -0.00000 0.00001 -0.00003 -0.00002 3.01117 D32 -1.15367 0.00000 0.00002 -0.00003 -0.00001 -1.15368 D33 3.01986 -0.00000 0.00002 -0.00003 -0.00001 3.01985 D34 -1.14044 -0.00000 0.00002 -0.00003 -0.00001 -1.14045 D35 0.97788 0.00000 0.00003 -0.00003 0.00001 0.97788 D36 -1.16693 -0.00000 0.00002 -0.00003 -0.00000 -1.16693 D37 0.95596 0.00000 0.00003 -0.00003 -0.00001 0.95596 D38 3.07428 0.00000 0.00004 -0.00003 0.00001 3.07429 D39 -1.01738 -0.00000 -0.00003 -0.00002 -0.00006 -1.01744 D40 1.10612 0.00000 -0.00001 -0.00002 -0.00003 1.10609 D41 -3.10970 -0.00000 -0.00004 -0.00002 -0.00007 -3.10976 D42 -3.13588 0.00000 -0.00002 -0.00002 -0.00005 -3.13593 D43 -1.01238 0.00000 -0.00001 -0.00002 -0.00003 -1.01241 D44 1.05499 0.00000 -0.00004 -0.00003 -0.00006 1.05493 D45 1.04187 -0.00000 -0.00005 -0.00001 -0.00006 1.04180 D46 -3.11782 -0.00000 -0.00003 -0.00001 -0.00004 -3.11786 D47 -1.05045 -0.00000 -0.00006 -0.00002 -0.00007 -1.05052 D48 -0.03144 0.00000 0.00004 -0.00005 -0.00001 -0.03145 D49 -3.13956 0.00000 0.00003 -0.00000 0.00003 -3.13954 D50 2.04321 -0.00000 0.00003 -0.00005 -0.00002 2.04319 D51 -1.06491 0.00000 0.00002 -0.00001 0.00002 -1.06490 D52 -2.12676 -0.00000 0.00004 -0.00005 -0.00001 -2.12677 D53 1.04830 -0.00000 0.00003 -0.00000 0.00002 1.04832 D54 0.99091 0.00000 -0.00001 0.00002 0.00001 0.99092 D55 3.08911 0.00000 -0.00002 0.00002 -0.00000 3.08911 D56 -1.09656 0.00000 -0.00001 0.00002 0.00001 -1.09655 D57 -1.14295 -0.00000 -0.00003 0.00002 -0.00001 -1.14296 D58 0.95525 -0.00000 -0.00004 0.00002 -0.00002 0.95523 D59 3.05277 -0.00000 -0.00003 0.00002 -0.00001 3.05276 D60 3.06954 0.00000 -0.00003 0.00003 0.00001 3.06955 D61 -1.11545 0.00000 -0.00003 0.00004 0.00000 -1.11545 D62 0.98207 0.00000 -0.00002 0.00003 0.00001 0.98208 D63 2.39208 0.00000 0.00008 0.00004 0.00012 2.39220 D64 -0.76866 0.00000 0.00004 0.00006 0.00010 -0.76856 D65 -1.75121 -0.00000 0.00008 0.00004 0.00013 -1.75108 D66 1.37124 -0.00000 0.00005 0.00006 0.00011 1.37134 D67 0.32916 0.00000 0.00011 0.00003 0.00014 0.32929 D68 -2.83158 -0.00000 0.00007 0.00005 0.00012 -2.83146 D69 -0.01320 0.00000 0.00001 0.00004 0.00004 -0.01316 D70 3.14041 0.00000 0.00004 0.00001 0.00004 3.14046 D71 3.10427 0.00000 -0.00002 0.00003 0.00002 3.10428 D72 -0.02530 0.00000 0.00001 0.00000 0.00002 -0.02529 D73 2.85347 0.00000 0.00013 0.00006 0.00019 2.85366 D74 -0.28908 0.00000 0.00014 0.00005 0.00019 -0.28889 D75 -0.30072 0.00000 0.00009 0.00009 0.00019 -0.30053 D76 2.83992 0.00000 0.00010 0.00008 0.00018 2.84010 D77 3.12812 -0.00000 0.00001 -0.00001 0.00001 3.12813 D78 -0.03431 -0.00000 0.00000 -0.00002 -0.00002 -0.03433 D79 -0.01253 -0.00000 0.00000 0.00001 0.00001 -0.01252 D80 3.10823 -0.00000 -0.00001 -0.00001 -0.00002 3.10822 D81 -3.13129 -0.00000 -0.00001 -0.00000 -0.00001 -3.13130 D82 0.00513 0.00000 -0.00001 0.00001 0.00000 0.00514 D83 0.00937 -0.00000 0.00001 -0.00002 -0.00001 0.00936 D84 -3.13739 0.00000 0.00000 -0.00000 -0.00000 -3.13740 D85 0.00665 0.00000 0.00000 0.00000 0.00000 0.00665 D86 3.13846 -0.00000 -0.00003 0.00001 -0.00002 3.13844 D87 -3.11432 0.00000 0.00001 0.00002 0.00003 -3.11429 D88 0.01749 -0.00000 -0.00002 0.00002 0.00001 0.01750 D89 3.14114 -0.00000 -0.00005 0.00002 -0.00003 3.14111 D90 0.00252 -0.00000 -0.00001 0.00000 -0.00001 0.00250 D91 0.00926 0.00000 -0.00002 0.00001 -0.00001 0.00925 D92 -3.12937 0.00000 0.00002 -0.00001 0.00001 -3.12935 D93 3.13894 0.00000 0.00006 -0.00003 0.00003 3.13897 D94 -0.00107 0.00000 0.00005 -0.00003 0.00002 -0.00105 D95 -0.00562 -0.00000 0.00002 -0.00001 0.00001 -0.00561 D96 3.13755 -0.00000 0.00001 -0.00001 0.00000 3.13755 D97 -0.00040 0.00000 -0.00002 0.00002 0.00000 -0.00039 D98 -3.13677 -0.00000 -0.00001 0.00001 -0.00001 -3.13678 D99 3.13961 0.00000 -0.00001 0.00002 0.00001 3.13962 D100 0.00323 -0.00000 -0.00001 0.00000 -0.00000 0.00323 D101 -3.11104 -0.00000 -0.00002 0.00003 0.00001 -3.11103 D102 0.01922 0.00000 -0.00003 0.00005 0.00002 0.01925 D103 -0.00130 -0.00000 -0.00001 -0.00001 -0.00002 -0.00132 D104 3.12897 -0.00000 -0.00002 0.00001 -0.00001 3.12896 D105 -0.02421 -0.00000 0.00003 -0.00006 -0.00003 -0.02425 D106 3.10848 0.00000 0.00002 -0.00003 -0.00001 3.10847 D107 -3.13342 0.00000 0.00001 -0.00002 -0.00000 -3.13342 D108 -0.00072 0.00000 0.00001 0.00001 0.00002 -0.00070 D109 -3.14084 0.00000 0.00003 0.00002 0.00005 -3.14079 D110 0.00245 0.00000 0.00001 0.00000 0.00001 0.00246 D111 0.01216 0.00000 0.00004 -0.00001 0.00004 0.01220 D112 -3.12774 -0.00000 0.00002 -0.00002 0.00000 -3.12774 D113 -3.14138 -0.00000 -0.00003 -0.00001 -0.00004 -3.14142 D114 -0.00175 -0.00000 -0.00003 0.00001 -0.00002 -0.00177 D115 -0.00148 0.00000 -0.00001 0.00001 -0.00000 -0.00149 D116 3.13815 0.00000 -0.00000 0.00002 0.00002 3.13817 D117 -0.00055 -0.00000 0.00001 -0.00001 0.00000 -0.00054 D118 3.14121 0.00000 0.00000 0.00003 0.00003 3.14124 D119 -3.14014 -0.00000 0.00001 -0.00003 -0.00002 -3.14016 D120 0.00162 -0.00000 -0.00001 0.00001 0.00000 0.00162 D121 3.13449 0.00000 -0.00002 0.00003 0.00001 3.13450 D122 0.00167 -0.00000 -0.00001 0.00000 -0.00001 0.00165 D123 -0.00726 -0.00000 -0.00001 -0.00001 -0.00001 -0.00728 D124 -3.14009 -0.00000 -0.00000 -0.00003 -0.00003 -3.14012 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000956 0.000006 NO RMS Displacement 0.000156 0.000004 NO Predicted change in Energy=-2.300335D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003791 7.875818 6.630610 2 9 0 -2.037077 10.798586 2.859703 3 9 0 2.342605 9.517437 -0.057241 4 8 0 1.068580 8.394148 4.422535 5 7 0 1.132129 11.116263 5.112685 6 7 0 2.111200 10.810057 5.992722 7 7 0 2.805851 12.410402 4.557059 8 7 0 -0.505525 7.375321 6.474924 9 7 0 3.789829 4.383258 12.018226 10 6 0 3.087558 11.612151 5.620310 11 6 0 1.571244 12.065069 4.263160 12 6 0 -0.112801 10.386877 5.120420 13 6 0 -0.073840 9.166308 4.164557 14 6 0 -1.363134 8.304700 4.346901 15 6 0 -1.346726 7.084825 3.417719 16 6 0 -1.492463 7.846098 5.774231 17 6 0 -2.215790 7.205900 8.006244 18 6 0 -0.890235 7.012827 7.750470 19 6 0 3.003173 4.832302 11.299009 20 6 0 0.112343 6.461139 8.677347 21 6 0 -0.129552 6.399329 10.052933 22 6 0 0.812072 5.864744 10.914089 23 6 0 2.024169 5.386775 10.408787 24 6 0 2.280244 5.453835 9.037449 25 6 0 1.330422 5.987093 8.183002 26 6 0 0.038920 9.658080 2.727425 27 6 0 1.155304 9.346518 1.957411 28 6 0 1.257518 9.832327 0.665292 29 6 0 0.283516 10.631435 0.093092 30 6 0 -0.835468 10.950618 0.851903 31 6 0 -0.934488 10.461574 2.140401 32 1 0 4.036727 11.628179 6.136308 33 1 0 0.961955 12.462326 3.463992 34 1 0 0.964644 8.014291 5.313050 35 1 0 -2.224811 8.931017 4.106033 36 1 0 -2.763740 6.974712 8.906704 37 1 0 -1.055258 6.790099 10.460455 38 1 0 0.620019 5.822205 11.979957 39 1 0 3.222478 5.086048 8.647931 40 1 0 1.524360 6.036297 7.118714 41 1 0 1.942326 8.734933 2.376405 42 1 0 0.407622 10.991407 -0.920747 43 1 0 -1.632782 11.571884 0.462203 44 1 0 -0.928390 11.056380 4.845520 45 1 0 -0.262006 10.050214 6.145772 46 1 0 -0.449038 6.493708 3.603822 47 1 0 -2.225258 6.458725 3.588093 48 1 0 -1.343993 7.398768 2.372377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867941 0.000000 3 F 8.718155 5.415858 0.000000 4 O 4.661380 4.227158 4.790962 0.000000 5 N 5.469042 3.901373 5.545235 2.808960 0.000000 6 N 5.931256 5.198474 6.190838 3.064174 1.351594 7 N 7.655979 5.378933 5.465859 4.377957 2.187433 8 N 2.552659 5.209052 7.441081 2.779948 4.304910 9 N 9.347601 12.609037 13.201180 9.010380 10.004160 10 C 7.217023 5.877475 6.097325 3.983276 2.080214 11 C 6.639699 4.073531 5.074573 3.708604 1.347126 12 C 4.116298 2.997196 5.795958 2.419437 1.442885 13 C 4.041212 2.867276 4.877098 1.402821 2.481055 14 C 2.844472 2.980843 5.882151 2.434533 3.836359 15 C 3.700568 3.818375 5.621754 2.925352 5.026940 16 C 1.737349 4.184288 7.176851 2.947266 4.245010 17 C 1.721076 6.279029 9.546830 5.004197 5.905267 18 C 2.542825 6.290217 8.813892 4.101238 5.280725 19 C 8.193934 11.498807 12.302490 7.982186 9.014410 20 C 3.987573 7.568252 9.518827 4.770151 5.951216 21 C 4.706757 8.644922 10.865072 6.092307 6.946032 22 C 6.078932 9.865778 11.664253 6.971653 7.831806 23 C 6.763900 10.137558 11.256177 6.767027 7.853118 24 C 6.291256 9.239598 9.961432 5.604551 6.984628 25 C 4.976204 7.926413 9.021610 4.472537 5.981183 26 C 5.260172 2.372343 3.616782 2.351833 3.001810 27 C 6.426494 3.621315 2.344722 2.644119 3.617774 28 C 7.587602 4.074733 1.341128 4.027522 4.630714 29 C 7.819140 3.614861 2.345941 4.936178 5.113855 30 C 6.895613 2.344832 3.602874 4.786476 4.696077 31 C 5.579438 1.358923 4.057138 3.673509 3.678858 32 H 7.993338 6.950932 6.759093 4.712312 3.121947 33 H 6.840371 3.482440 4.793501 4.180939 2.135190 34 H 4.183733 4.773001 5.744411 0.973710 3.112945 35 H 2.844951 2.253086 6.207901 3.351839 4.130096 36 H 2.459719 7.191403 10.625089 6.067062 6.835555 37 H 4.432074 8.648894 11.384454 6.598495 7.217964 38 H 6.779737 10.723971 12.708902 7.995669 8.686123 39 H 7.114691 9.685019 9.807722 5.782454 7.295959 40 H 4.911846 7.314533 8.017618 3.610619 5.475769 41 H 6.580305 4.508645 2.587503 2.250825 3.716770 42 H 8.852550 4.506166 2.581160 5.977732 6.078059 43 H 7.320506 2.551362 4.504917 5.751486 5.429484 44 H 4.196405 2.288911 6.091373 3.354741 2.078630 45 H 3.532768 3.809093 6.748720 2.735427 2.036503 46 H 4.195049 4.648392 5.508139 2.566150 5.113196 47 H 3.445458 4.404584 6.596177 3.910437 5.940462 48 H 4.595112 3.503800 4.897225 3.318801 5.240252 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344788 6.324196 0.000000 9 N 8.968180 11.003285 7.624349 0.000000 10 C 1.317316 1.359068 5.620617 9.679019 0.000000 11 C 2.204085 1.315251 5.585572 11.138824 2.084754 12 C 2.426143 3.595909 3.325414 9.942519 3.463161 13 C 3.289148 4.355551 2.954959 9.974248 4.253916 14 C 4.588740 5.855031 2.475423 10.038922 5.689416 15 C 5.697828 6.848632 3.184102 10.375518 6.709021 16 C 4.671100 6.386696 1.298710 8.881517 5.931563 17 C 5.980557 8.012527 2.301880 7.754404 7.296110 18 C 5.149490 7.279612 1.380733 6.857942 6.443151 19 C 8.042752 10.144971 6.484575 1.156607 8.844270 20 C 5.487781 7.721755 2.463363 5.385440 6.688072 21 C 6.400063 8.657611 3.727742 4.825813 7.561181 22 C 7.096740 9.339841 4.870738 3.504420 8.138466 23 C 6.994369 9.175243 5.082219 2.591311 7.925630 24 C 6.163445 8.291199 4.244897 3.508563 7.088967 25 C 5.354243 7.522184 2.866253 4.830105 6.426211 26 C 4.035288 4.310306 4.421669 11.323076 4.634799 27 C 4.397660 4.343945 5.201144 11.523657 4.720542 28 C 5.483268 4.918298 6.549582 12.845001 5.573959 29 C 6.178831 5.427144 7.207818 13.911964 6.274917 30 C 5.927110 5.396143 6.671580 13.755376 6.210110 31 C 4.923213 4.860895 5.338263 12.523439 5.441548 32 H 2.097045 2.149641 6.231654 9.335245 1.080478 33 H 3.231908 2.144165 6.090717 12.101369 3.144947 34 H 3.097233 4.825698 1.979806 8.131756 4.188767 35 H 5.088357 6.133279 3.314782 10.929813 6.140259 36 H 6.853189 8.915519 3.342690 7.703666 8.157445 37 H 6.793170 9.019205 4.065606 5.629778 7.990126 38 H 7.934058 10.162756 5.829614 3.481340 8.947476 39 H 6.406978 8.399701 4.884745 3.489225 7.195465 40 H 4.939739 6.988098 2.515528 5.645362 5.981551 41 H 4.172817 4.360046 4.963706 10.738485 4.484736 42 H 7.122578 6.145845 8.282866 14.917238 7.095971 43 H 6.721935 6.096918 7.418535 14.650007 6.992087 44 H 3.258198 3.982605 4.047712 10.873815 4.127592 45 H 2.496576 4.184047 2.706047 9.111392 3.733006 46 H 5.558105 6.819841 3.003941 9.655268 6.540045 47 H 6.597060 7.853243 3.483020 10.562007 7.675527 48 H 6.056579 6.863711 4.187418 11.335424 6.923894 11 12 13 14 15 11 C 0.000000 12 C 2.527298 0.000000 13 C 3.334493 1.550800 0.000000 14 C 4.770531 2.548945 1.561376 0.000000 15 C 5.833709 3.914755 2.551583 1.533540 0.000000 16 C 5.428569 2.964202 2.519225 1.504763 2.480710 17 C 7.208594 4.782170 4.815569 3.914737 4.671669 18 C 6.614028 4.348077 4.261779 3.671083 4.357327 19 C 10.191493 8.873419 8.896743 8.913697 9.279559 20 C 7.281311 5.302249 5.264778 4.932394 5.493774 21 C 8.277366 6.342752 6.506324 6.140925 6.780669 22 C 9.124431 7.407542 7.565801 7.335725 7.895857 23 C 9.086996 7.585149 7.594533 7.532235 7.944894 24 C 8.185654 6.738299 6.562716 6.588085 6.884504 25 C 7.236363 5.551612 5.312933 5.228978 5.574949 26 C 3.240385 2.506110 1.523122 2.533791 3.003026 27 C 3.588872 3.563013 2.532738 3.624580 3.675311 28 C 4.245964 4.693982 3.802756 4.770295 4.680461 29 C 4.593801 5.048852 4.341788 5.120551 5.127307 30 C 4.320988 4.365810 3.838947 4.415238 4.667886 31 C 3.654585 3.092129 2.552574 3.115203 3.633720 32 H 3.127006 4.448758 5.181252 6.588322 7.550786 33 H 1.080609 2.864672 3.525252 4.844732 5.852322 34 H 4.228361 2.612883 1.929930 2.536992 3.130274 35 H 4.925140 2.758459 2.164593 1.092144 2.157136 36 H 8.140413 5.745110 5.875935 4.952006 5.670009 37 H 8.551625 6.506997 6.800580 6.305897 7.054923 38 H 9.971316 8.272031 8.529064 8.267963 8.875483 39 H 8.405923 7.187921 6.900354 7.063031 7.226884 40 H 6.671018 5.059744 4.591106 4.600675 4.799990 41 H 3.845433 3.805533 2.729193 3.872211 3.824272 42 H 5.420301 6.093603 5.424307 6.172689 6.096016 43 H 4.995626 5.041187 4.682362 5.083117 5.380576 44 H 2.757675 1.090408 2.183194 2.830082 4.241093 45 H 3.311296 1.089472 2.177592 2.737743 4.172819 46 H 5.962913 4.191645 2.756445 2.160423 1.090824 47 H 6.804428 4.716024 3.505983 2.174091 1.092175 48 H 5.817907 4.242213 2.819467 2.172516 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432064 0.000000 18 C 2.227676 1.363743 0.000000 19 C 7.734138 6.611646 5.701355 0.000000 20 C 3.594662 2.534809 1.472625 4.228844 0.000000 21 C 4.717834 3.031812 2.501270 3.717829 1.398059 22 C 5.971162 4.407064 3.771528 2.452555 2.418330 23 C 6.316176 5.201797 4.266667 1.434707 2.794141 24 C 5.532163 4.934313 3.760147 2.454300 2.417464 25 C 4.150512 3.753979 2.484055 3.720368 1.397431 26 C 3.861533 6.242021 5.752536 10.273606 6.754806 27 C 4.881603 7.248096 6.571901 10.538417 7.387200 28 C 6.132598 8.535313 7.922258 11.879541 8.767518 29 C 6.571723 8.977683 8.550290 12.907325 9.545161 30 C 5.856535 8.192240 7.943515 12.700827 9.071458 31 C 4.511848 6.830026 6.585491 11.448755 7.735051 32 H 6.708739 7.883348 6.941322 8.596840 6.968212 33 H 5.715850 7.639380 7.176458 11.125257 7.994697 34 H 2.505664 4.245227 3.222503 7.079009 3.802262 35 H 2.120441 4.264710 4.329258 9.791333 5.697324 36 H 3.491109 1.079132 2.201897 6.600783 2.930565 37 H 4.823586 2.746430 2.724125 4.583340 2.156613 38 H 6.860740 5.074133 4.646181 2.668899 3.401940 39 H 6.173062 5.871993 4.629505 2.672208 3.400688 40 H 3.766195 4.018010 2.680111 4.594711 2.145605 41 H 4.912537 7.164004 6.314240 9.796366 6.944124 42 H 7.637148 10.045074 9.628268 13.928169 10.617624 43 H 6.489900 8.735803 8.628743 13.577570 9.831265 44 H 3.389188 5.145266 4.979007 9.789988 6.073078 45 H 2.551508 3.920299 3.492198 8.027693 4.408001 46 H 2.761950 4.796869 4.202241 8.596159 5.104593 47 H 2.690909 4.480895 4.406212 9.457271 5.600437 48 H 3.434350 5.704181 5.410983 10.255212 6.538556 21 22 23 24 25 21 C 0.000000 22 C 1.383483 0.000000 23 C 2.406328 1.397485 0.000000 24 C 2.780699 2.417882 1.396654 0.000000 25 C 2.407925 2.782533 2.407444 1.384415 0.000000 26 C 8.019408 9.055861 9.010471 7.906681 6.701301 27 C 8.710583 9.615749 9.373380 8.157537 7.076326 28 C 10.091444 10.998999 10.737150 9.503166 8.444353 29 C 10.829578 11.836160 11.702559 10.525966 9.386829 30 C 10.289388 11.394213 11.422255 10.340476 9.114421 31 C 8.930729 10.057779 10.142655 9.109403 7.852632 32 H 7.748465 8.151244 7.826850 7.044457 6.582924 33 H 9.020281 9.952613 9.971053 9.050981 8.020815 34 H 5.125608 6.001289 5.830349 4.707216 3.532697 35 H 6.794496 8.060665 8.386906 7.530284 6.158575 36 H 2.929821 4.248300 5.263257 5.269908 4.273324 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146707 1.083867 2.151699 3.398588 3.866358 39 H 3.864562 3.398808 2.151045 1.083880 2.146606 40 H 3.387751 3.865444 3.390615 2.142934 1.082932 41 H 8.287147 9.077858 8.702645 7.432987 6.453032 42 H 11.907871 12.903860 12.742977 11.547167 10.429428 43 H 10.999869 12.156918 12.270428 11.237309 9.979038 44 H 7.031601 8.173728 8.474194 7.697799 6.476009 45 H 5.349057 6.434955 6.719193 5.995959 4.816127 46 H 6.457709 7.444864 7.324590 6.168843 4.938829 47 H 6.796298 7.952886 8.107317 7.141767 5.829107 48 H 7.839941 8.942186 8.942960 7.832052 6.550472 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401611 1.384207 0.000000 29 C 2.819035 2.426254 1.383714 0.000000 30 C 2.439835 2.785401 2.380334 1.389171 0.000000 31 C 1.392022 2.375724 2.716025 2.388276 1.381737 32 H 5.611081 5.565227 6.393833 7.183352 7.219579 33 H 3.042749 3.466328 3.851879 3.895562 3.512691 34 H 3.200697 3.615452 4.999268 5.878889 5.635979 35 H 2.748392 4.026711 4.977718 5.028600 4.074117 36 H 7.296496 8.323283 9.605069 10.016843 9.187267 37 H 8.319994 9.150061 10.514243 11.136893 10.472942 38 H 10.032993 10.637609 12.021194 12.827294 12.339070 39 H 8.129631 8.196821 9.492669 10.610093 10.565896 40 H 5.882793 6.142704 7.491842 8.486126 8.306158 41 H 2.144381 1.081201 2.145027 3.400277 3.866459 42 H 3.901649 3.398306 2.140399 1.082983 2.165462 43 H 3.404183 3.867987 3.379517 2.166307 1.083303 44 H 2.716110 3.950517 4.873480 4.922892 3.996098 45 H 3.453899 4.477312 5.691405 6.104944 5.400430 46 H 3.319552 3.663756 4.763787 5.475640 5.252279 47 H 4.012870 4.735681 5.661598 5.993370 5.440162 48 H 2.672640 3.195687 3.950217 4.277156 3.896932 31 32 33 34 35 31 C 0.000000 32 H 6.483920 0.000000 33 H 3.058005 4.158281 0.000000 34 H 4.434140 4.814108 4.817057 0.000000 35 H 2.805574 7.113618 4.799775 3.531275 0.000000 36 H 7.828616 8.693457 8.580083 5.281659 5.211911 37 H 9.094923 8.248247 9.230049 5.663429 6.806619 38 H 10.988953 8.918041 10.804156 7.026496 8.930646 39 H 9.408751 7.054838 9.294766 4.979343 8.067564 40 H 7.100183 6.208563 7.413983 2.736085 5.613549 41 H 3.363487 5.185968 4.004676 3.177903 4.516093 42 H 3.384171 7.961025 4.657985 6.930636 6.036840 43 H 2.129965 8.021344 4.066482 6.552389 4.538961 44 H 2.769747 5.161926 2.731064 3.613373 2.597059 45 H 4.082211 4.579211 3.808978 2.518546 3.043968 46 H 4.256903 7.273127 6.134725 2.689262 3.057133 47 H 4.448000 8.510530 6.798305 3.945978 2.525964 48 H 3.098756 7.810714 5.669978 3.788962 2.475721 36 37 38 39 40 36 H 0.000000 37 H 2.316708 0.000000 38 H 4.714125 2.460133 0.000000 39 H 6.282421 4.948541 4.291517 0.000000 40 H 4.739760 4.288342 4.949278 2.474891 0.000000 41 H 8.239553 8.838538 10.122286 7.367848 5.472369 42 H 11.080170 12.219770 13.899421 11.591216 9.509634 43 H 9.681045 11.097929 13.068763 11.517194 9.215172 44 H 6.043321 7.052996 8.983003 8.205663 6.031967 45 H 4.831162 5.465719 7.258907 6.560897 4.499916 46 H 5.806011 6.889758 8.470740 6.395668 4.056845 47 H 5.370645 6.979117 8.883926 7.560690 5.167530 48 H 6.700219 8.116086 9.932194 8.098389 5.710647 41 42 43 44 45 41 H 0.000000 42 H 4.279977 0.000000 43 H 4.949126 2.532342 0.000000 44 H 4.441470 5.919374 4.469382 0.000000 45 H 4.560391 7.160303 6.041313 1.774005 0.000000 46 H 3.499751 6.436993 6.087601 4.752848 4.375525 47 H 4.900823 6.914254 6.022176 4.939780 4.826476 48 H 3.547569 5.178791 4.598593 4.434782 4.737021 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771026 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338049 0.0735406 0.0655830 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1379173753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0968107367 Hartrees. 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-44707.chk" B after Tr= 0.000044 -0.000076 0.000083 Rot= 1.000000 0.000003 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827039 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000255 0.000000012 -0.000000436 2 9 -0.000000050 -0.000000078 -0.000000302 3 9 0.000000209 0.000000499 0.000000120 4 8 -0.000000411 -0.000000562 0.000000900 5 7 0.000000758 0.000001166 0.000000766 6 7 0.000000759 0.000000262 0.000001396 7 7 -0.000001853 0.000000234 0.000001356 8 7 0.000000545 -0.000000265 -0.000000589 9 7 -0.000000610 0.000000050 -0.000000002 10 6 -0.000001788 -0.000001270 -0.000001614 11 6 0.000001562 0.000001212 -0.000000928 12 6 -0.000001123 -0.000001348 0.000000139 13 6 0.000000519 0.000000482 0.000000023 14 6 0.000000610 0.000000953 -0.000000083 15 6 0.000000334 -0.000000656 -0.000000067 16 6 -0.000000436 -0.000000373 0.000000025 17 6 -0.000000659 0.000000164 -0.000000699 18 6 0.000000590 -0.000000932 0.000000988 19 6 0.000000071 -0.000000040 0.000000295 20 6 -0.000000867 0.000000052 0.000000315 21 6 -0.000000094 0.000001287 -0.000001016 22 6 0.000000241 -0.000000625 0.000000139 23 6 0.000000235 -0.000000093 0.000000102 24 6 0.000000163 0.000000481 0.000000079 25 6 0.000000336 -0.000000706 -0.000000130 26 6 -0.000000411 -0.000000320 -0.000000159 27 6 0.000000660 0.000000117 0.000000053 28 6 0.000000957 -0.000000073 0.000000225 29 6 -0.000000663 0.000000044 -0.000000440 30 6 0.000000137 0.000000119 -0.000000678 31 6 0.000000131 -0.000000089 0.000000149 32 1 -0.000000669 0.000000498 0.000000708 33 1 -0.000000303 0.000000011 -0.000000015 34 1 0.000000759 -0.000000048 -0.000000198 35 1 -0.000000415 0.000000128 -0.000000226 36 1 -0.000000229 -0.000000624 -0.000000245 37 1 -0.000000278 -0.000000594 -0.000000173 38 1 -0.000000322 -0.000000265 0.000000140 39 1 -0.000000172 0.000000269 0.000000084 40 1 0.000000141 0.000000175 0.000000223 41 1 -0.000000019 0.000000423 0.000000316 42 1 0.000000334 0.000000420 0.000000107 43 1 0.000000230 0.000000267 -0.000000127 44 1 0.000000528 0.000000332 -0.000000061 45 1 -0.000000080 -0.000000162 0.000000421 46 1 0.000000390 0.000000001 -0.000000048 47 1 0.000000255 -0.000000469 -0.000000397 48 1 0.000000253 -0.000000067 -0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001853 RMS 0.000000579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001842 RMS 0.000000348 Search for a local minimum. Step number 269 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 DE= -2.09D-09 DEPred=-2.30D-09 R= 9.08D-01 Trust test= 9.08D-01 RLast= 5.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 1 1 -1 1 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00206 0.00258 0.00341 0.00446 0.00529 Eigenvalues --- 0.00647 0.00795 0.01042 0.01168 0.01413 Eigenvalues --- 0.01510 0.01548 0.01622 0.01780 0.01863 Eigenvalues --- 0.01966 0.02000 0.02026 0.02049 0.02099 Eigenvalues --- 0.02148 0.02172 0.02241 0.02279 0.02331 Eigenvalues --- 0.02429 0.02548 0.02635 0.02683 0.02854 Eigenvalues --- 0.03231 0.03596 0.03615 0.04153 0.04287 Eigenvalues --- 0.04330 0.04766 0.04806 0.05175 0.05309 Eigenvalues --- 0.05430 0.05547 0.05634 0.06024 0.06622 Eigenvalues --- 0.07240 0.07546 0.08099 0.08455 0.10945 Eigenvalues --- 0.11120 0.12184 0.12966 0.13378 0.13718 Eigenvalues --- 0.14041 0.14418 0.14808 0.14951 0.15094 Eigenvalues --- 0.15270 0.15560 0.15690 0.15701 0.16185 Eigenvalues --- 0.16697 0.17304 0.18251 0.18543 0.19601 Eigenvalues --- 0.20086 0.20371 0.20816 0.21376 0.21667 Eigenvalues --- 0.22148 0.22406 0.22614 0.22852 0.23049 Eigenvalues --- 0.23420 0.24218 0.24632 0.25412 0.26415 Eigenvalues --- 0.26769 0.27736 0.28544 0.28907 0.30191 Eigenvalues --- 0.30747 0.31698 0.31819 0.32343 0.33356 Eigenvalues --- 0.33832 0.34099 0.34252 0.34723 0.35036 Eigenvalues --- 0.35123 0.35301 0.35567 0.35630 0.35659 Eigenvalues --- 0.35744 0.35969 0.36200 0.36597 0.36891 Eigenvalues --- 0.37298 0.37984 0.38321 0.39223 0.39563 Eigenvalues --- 0.40241 0.40992 0.41583 0.42066 0.43657 Eigenvalues --- 0.44038 0.45028 0.45245 0.46387 0.46662 Eigenvalues --- 0.47322 0.48108 0.49408 0.49464 0.49687 Eigenvalues --- 0.50838 0.51995 0.52864 0.53481 0.56176 Eigenvalues --- 0.59933 0.63481 1.26865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.16967125D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.90421 0.09579 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 -0.00000 -0.00000 0.00000 -0.00000 3.28311 R2 3.25236 0.00000 0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 -0.00000 0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 -0.00000 -0.00000 0.00000 -0.00000 2.53436 R5 2.65095 0.00000 -0.00000 0.00000 0.00000 2.65095 R6 1.84004 -0.00000 -0.00000 0.00000 -0.00000 1.84004 R7 2.55414 -0.00000 -0.00000 0.00000 0.00000 2.55414 R8 2.54570 0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 0.00000 0.00000 0.00000 0.00000 2.72666 R10 2.48937 -0.00000 0.00000 -0.00000 -0.00000 2.48936 R11 2.56827 -0.00000 -0.00000 -0.00000 -0.00000 2.56827 R12 2.48546 -0.00000 -0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 0.00000 -0.00000 0.00000 0.00000 2.45421 R14 2.60921 0.00000 -0.00000 0.00000 0.00000 2.60921 R15 2.18567 -0.00000 -0.00000 0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 0.00000 -0.00000 0.00000 0.00000 2.04206 R18 2.93059 0.00000 0.00000 -0.00000 -0.00000 2.93059 R19 2.06057 -0.00000 0.00000 -0.00000 -0.00000 2.06057 R20 2.05880 0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95057 -0.00000 -0.00000 0.00000 0.00000 2.95057 R22 2.87828 0.00000 -0.00000 0.00000 0.00000 2.87829 R23 2.89797 0.00000 0.00000 0.00000 0.00000 2.89797 R24 2.84359 0.00000 -0.00000 0.00000 0.00000 2.84359 R25 2.06385 0.00000 -0.00000 0.00000 0.00000 2.06386 R26 2.06136 0.00000 -0.00000 0.00000 0.00000 2.06136 R27 2.06391 0.00000 -0.00000 0.00000 0.00000 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 0.00000 0.00000 0.00000 0.00000 2.57710 R30 2.03926 0.00000 0.00000 -0.00000 0.00000 2.03926 R31 2.78286 -0.00000 -0.00000 -0.00000 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-0.00000 0.00001 0.00001 -0.00038 D98 -3.13678 0.00000 0.00000 0.00001 0.00001 -3.13678 D99 3.13962 -0.00000 -0.00000 -0.00000 -0.00000 3.13962 D100 0.00323 -0.00000 0.00000 -0.00000 -0.00000 0.00323 D101 -3.11103 -0.00000 -0.00000 -0.00000 -0.00000 -3.11103 D102 0.01925 -0.00000 -0.00000 -0.00000 -0.00001 0.01924 D103 -0.00132 -0.00000 0.00000 -0.00001 -0.00001 -0.00132 D104 3.12896 -0.00000 0.00000 -0.00001 -0.00001 3.12895 D105 -0.02425 0.00000 0.00000 0.00000 0.00001 -0.02424 D106 3.10847 0.00000 0.00000 0.00000 0.00000 3.10848 D107 -3.13342 0.00000 0.00000 0.00001 0.00001 -3.13342 D108 -0.00070 0.00000 -0.00000 0.00001 0.00000 -0.00070 D109 -3.14079 -0.00000 -0.00000 0.00000 -0.00000 -3.14079 D110 0.00246 -0.00000 -0.00000 0.00000 0.00000 0.00246 D111 0.01220 -0.00000 -0.00000 0.00000 0.00000 0.01220 D112 -3.12774 0.00000 -0.00000 0.00000 0.00000 -3.12774 D113 -3.14142 0.00000 0.00000 0.00000 0.00001 -3.14142 D114 -0.00177 -0.00000 0.00000 -0.00001 -0.00001 -0.00177 D115 -0.00149 0.00000 0.00000 0.00000 0.00001 -0.00148 D116 3.13817 -0.00000 -0.00000 -0.00000 -0.00001 3.13816 D117 -0.00054 -0.00000 -0.00000 -0.00001 -0.00001 -0.00055 D118 3.14124 -0.00000 -0.00000 -0.00001 -0.00001 3.14123 D119 -3.14016 0.00000 0.00000 0.00000 0.00001 -3.14016 D120 0.00162 0.00000 -0.00000 0.00000 0.00000 0.00162 D121 3.13450 0.00000 -0.00000 -0.00000 -0.00000 3.13450 D122 0.00165 0.00000 0.00000 -0.00000 0.00000 0.00165 D123 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00727 D124 -3.14012 0.00000 0.00000 0.00000 0.00001 -3.14012 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.079312D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003770 7.875854 6.630621 2 9 0 -2.037083 10.798570 2.859692 3 9 0 2.342603 9.517442 -0.057254 4 8 0 1.068597 8.394164 4.422537 5 7 0 1.132124 11.116293 5.112674 6 7 0 2.111202 10.810104 5.992709 7 7 0 2.805817 12.410464 4.557045 8 7 0 -0.505509 7.375328 6.474932 9 7 0 3.789762 4.383121 12.018231 10 6 0 3.087543 11.612214 5.620291 11 6 0 1.571219 12.065107 4.263145 12 6 0 -0.112797 10.386888 5.120416 13 6 0 -0.073827 9.166318 4.164556 14 6 0 -1.363115 8.304703 4.346906 15 6 0 -1.346696 7.084816 3.417737 16 6 0 -1.492444 7.846111 5.774239 17 6 0 -2.215775 7.205933 8.006255 18 6 0 -0.890221 7.012843 7.750482 19 6 0 3.003133 4.832208 11.299013 20 6 0 0.112351 6.461145 8.677358 21 6 0 -0.129539 6.399348 10.052944 22 6 0 0.812070 5.864731 10.914098 23 6 0 2.024153 5.386728 10.408794 24 6 0 2.280230 5.453789 9.037455 25 6 0 1.330419 5.987070 8.183011 26 6 0 0.038924 9.658081 2.727419 27 6 0 1.155311 9.346527 1.957405 28 6 0 1.257514 9.832323 0.665280 29 6 0 0.283498 10.631410 0.093073 30 6 0 -0.835486 10.950590 0.851885 31 6 0 -0.934495 10.461559 2.140389 32 1 0 4.036710 11.628266 6.136292 33 1 0 0.961920 12.462350 3.463978 34 1 0 0.964671 8.014310 5.313054 35 1 0 -2.224798 8.931013 4.106031 36 1 0 -2.763725 6.974748 8.906716 37 1 0 -1.055235 6.790139 10.460469 38 1 0 0.620016 5.822192 11.979966 39 1 0 3.222452 5.085978 8.647934 40 1 0 1.524356 6.036270 7.118723 41 1 0 1.942342 8.734959 2.376405 42 1 0 0.407598 10.991376 -0.920769 43 1 0 -1.632805 11.571848 0.462183 44 1 0 -0.928392 11.056385 4.845517 45 1 0 -0.261993 10.050227 6.145770 46 1 0 -0.448998 6.493717 3.603842 47 1 0 -2.225218 6.458704 3.588122 48 1 0 -1.343974 7.398747 2.372391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867921 0.000000 3 F 8.718154 5.415858 0.000000 4 O 4.661379 4.227162 4.790968 0.000000 5 N 5.469024 3.901378 5.545245 2.808969 0.000000 6 N 5.931247 5.198480 6.190846 3.064185 1.351594 7 N 7.655960 5.378931 5.465885 4.377978 2.187431 8 N 2.552661 5.209056 7.441092 2.779957 4.304928 9 N 9.347599 12.609082 13.201245 9.010426 10.004267 10 C 7.217011 5.877475 6.097337 3.983290 2.080211 11 C 6.639677 4.073530 5.074592 3.708619 1.347127 12 C 4.116277 2.997204 5.795964 2.419437 1.442886 13 C 4.041205 2.867279 4.877100 1.402822 2.481058 14 C 2.844471 2.980840 5.882152 2.434533 3.836360 15 C 3.700576 3.818378 5.621758 2.925347 5.026944 16 C 1.737349 4.184284 7.176855 2.947269 4.245011 17 C 1.721075 6.279019 9.546835 5.004201 5.905265 18 C 2.542826 6.290218 8.813904 4.101247 5.280739 19 C 8.193934 11.498843 12.302541 7.982223 9.014499 20 C 3.987574 7.568260 9.518846 4.770165 5.951245 21 C 4.706758 8.644926 10.865086 6.092315 6.946051 22 C 6.078933 9.865794 11.664278 6.971671 7.831849 23 C 6.763901 10.137584 11.256215 6.767055 7.853185 24 C 6.291256 9.239623 9.961471 5.604581 6.984698 25 C 4.976205 7.926432 9.021641 4.472562 5.981239 26 C 5.260162 2.372344 3.616784 2.351837 3.001817 27 C 6.426491 3.621316 2.344723 2.644124 3.617780 28 C 7.587596 4.074733 1.341128 4.027527 4.630725 29 C 7.819128 3.614861 2.345940 4.936184 5.113870 30 C 6.895597 2.344832 3.602873 4.786481 4.696091 31 C 5.579422 1.358923 4.057138 3.673513 3.678867 32 H 7.993330 6.950933 6.759112 4.712331 3.121944 33 H 6.840341 3.482434 4.793521 4.180951 2.135190 34 H 4.183740 4.773009 5.744416 0.973709 3.112956 35 H 2.844945 2.253080 6.207898 3.351840 4.130097 36 H 2.459719 7.191392 10.625095 6.067066 6.835553 37 H 4.432076 8.648893 11.384462 6.598498 7.217968 38 H 6.779737 10.723987 12.708927 7.995686 8.686164 39 H 7.114689 9.685049 9.807768 5.782488 7.296043 40 H 4.911847 7.314553 8.017651 3.610650 5.475830 41 H 6.580307 4.508645 2.587506 2.250828 3.716769 42 H 8.852537 4.506165 2.581160 5.977738 6.078074 43 H 7.320488 2.551362 4.504916 5.751491 5.429496 44 H 4.196376 2.288923 6.091381 3.354742 2.078626 45 H 3.532750 3.809104 6.748725 2.735424 2.036503 46 H 4.195063 4.648390 5.508138 2.566137 5.113192 47 H 3.445470 4.404593 6.596183 3.910431 5.940466 48 H 4.595115 3.503806 4.897233 3.318803 5.240263 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344813 6.324221 0.000000 9 N 8.968311 11.003440 7.624357 0.000000 10 C 1.317315 1.359068 5.620644 9.679181 0.000000 11 C 2.204088 1.315250 5.585590 11.138949 2.084753 12 C 2.426145 3.595909 3.325421 9.942587 3.463160 13 C 3.289153 4.355558 2.954967 9.974292 4.253920 14 C 4.588745 5.855035 2.475423 10.038933 5.689420 15 C 5.697834 6.848644 3.184091 10.375493 6.709027 16 C 4.671108 6.386700 1.298710 8.881522 5.931569 17 C 5.980564 8.012527 2.301881 7.754398 7.296117 18 C 5.149514 7.279633 1.380734 6.857942 6.443177 19 C 8.042863 10.145099 6.484581 1.156607 8.844405 20 C 5.487823 7.721797 2.463364 5.385441 6.688120 21 C 6.400093 8.657641 3.727742 4.825811 7.561217 22 C 7.096797 9.339902 4.870741 3.504416 8.138534 23 C 6.994454 9.175338 5.082223 2.591311 7.925732 24 C 6.163535 8.291300 4.244900 3.508567 7.089074 25 C 5.354316 7.522262 2.866256 4.830107 6.426295 26 C 4.035295 4.310318 4.421676 11.323126 4.634805 27 C 4.397666 4.343963 5.201154 11.523713 4.720550 28 C 5.483278 4.918322 6.549590 12.845061 5.573971 29 C 6.178846 5.427170 7.207823 13.912023 6.274933 30 C 5.927122 5.396159 6.671585 13.755430 6.210121 31 C 4.923222 4.860905 5.338268 12.523489 5.441554 32 H 2.097042 2.149640 6.231686 9.335433 1.080478 33 H 3.231910 2.144165 6.090729 12.101482 3.144947 34 H 3.097246 4.825717 1.979820 8.131794 4.188782 35 H 5.088362 6.133277 3.314785 10.929829 6.140260 36 H 6.853197 8.915518 3.342691 7.703652 8.157452 37 H 6.793182 9.019213 4.065606 5.629774 7.990140 38 H 7.934113 10.162815 5.829617 3.481333 8.947542 39 H 6.407084 8.399825 4.884747 3.489234 7.195595 40 H 4.939817 6.988182 2.515530 5.645366 5.981639 41 H 4.172816 4.360059 4.963717 10.738541 4.484738 42 H 7.122591 6.145870 8.282872 14.917299 7.095986 43 H 6.721946 6.096928 7.418539 14.650060 6.992094 44 H 3.258194 3.982595 4.047716 10.873880 4.127584 45 H 2.496576 4.184044 2.706054 9.111454 3.733004 46 H 5.558103 6.819848 3.003928 9.655239 6.540046 47 H 6.597064 7.853253 3.482997 10.561949 7.675533 48 H 6.056592 6.863730 4.187412 11.335409 6.923908 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334497 1.550799 0.000000 14 C 4.770531 2.548942 1.561376 0.000000 15 C 5.833715 3.914754 2.551584 1.533541 0.000000 16 C 5.428569 2.964196 2.519226 1.504763 2.480709 17 C 7.208589 4.782160 4.815568 3.914736 4.671666 18 C 6.614043 4.348081 4.261785 3.671084 4.357319 19 C 10.191596 8.873475 8.896779 8.913705 9.279535 20 C 7.281343 5.302263 5.264789 4.932395 5.493760 21 C 8.277389 6.342758 6.506330 6.140924 6.780657 22 C 9.124480 7.407566 7.565818 7.335728 7.895841 23 C 9.087072 7.585189 7.594559 7.532240 7.944873 24 C 8.185734 6.738341 6.562743 6.588089 6.884481 25 C 7.236426 5.551645 5.312956 5.228981 5.574928 26 C 3.240394 2.506115 1.523124 2.533789 3.003027 27 C 3.588885 3.563017 2.532740 3.624581 3.675316 28 C 4.245983 4.693989 3.802758 4.770293 4.680462 29 C 4.593824 5.048863 4.341791 5.120547 5.127304 30 C 4.321004 4.365822 3.838951 4.415234 4.667884 31 C 3.654595 3.092139 2.552577 3.115198 3.633719 32 H 3.127004 4.448757 5.181259 6.588330 7.550797 33 H 1.080609 2.864672 3.525253 4.844727 5.852325 34 H 4.228376 2.612887 1.929935 2.536998 3.130272 35 H 4.925137 2.758459 2.164594 1.092145 2.157140 36 H 8.140408 5.745101 5.875935 4.952005 5.670006 37 H 8.551629 6.506993 6.800581 6.305897 7.054917 38 H 9.971363 8.272054 8.529081 8.267966 8.875468 39 H 8.406021 7.187971 6.900385 7.063035 7.226855 40 H 6.671086 5.059780 4.591131 4.600678 4.799967 41 H 3.845439 3.805530 2.729192 3.872214 3.824280 42 H 5.420321 6.093615 5.424310 6.172685 6.096015 43 H 4.995637 5.041199 4.682366 5.083113 5.380577 44 H 2.757667 1.090408 2.183196 2.830080 4.241096 45 H 3.311296 1.089473 2.177593 2.737743 4.172818 46 H 5.962914 4.191636 2.756438 2.160423 1.090824 47 H 6.804435 4.716023 3.505985 2.174095 1.092176 48 H 5.817922 4.242219 2.819475 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227676 1.363743 0.000000 19 C 7.734142 6.611643 5.701355 0.000000 20 C 3.594662 2.534809 1.472624 4.228845 0.000000 21 C 4.717833 3.031813 2.501269 3.717829 1.398058 22 C 5.971164 4.407064 3.771528 2.452553 2.418330 23 C 6.316179 5.201796 4.266667 1.434707 2.794142 24 C 5.532165 4.934312 3.760147 2.454302 2.417464 25 C 4.150514 3.753979 2.484056 3.720369 1.397432 26 C 3.861533 6.242019 5.752543 10.273646 6.754818 27 C 4.881607 7.248100 6.571912 10.538462 7.387217 28 C 6.132600 8.535314 7.922267 11.879588 8.767533 29 C 6.571721 8.977678 8.550295 12.907372 9.545174 30 C 5.856531 8.192232 7.943519 12.700870 9.071469 31 C 4.511844 6.830019 6.585494 11.448794 7.735060 32 H 6.708750 7.883359 6.941353 8.596998 6.968267 33 H 5.715844 7.639368 7.176466 11.125349 7.994721 34 H 2.505673 4.245238 3.222517 7.079040 3.802278 35 H 2.120441 4.264707 4.329260 9.791346 5.697328 36 H 3.491108 1.079132 2.201896 6.600774 2.930564 37 H 4.823585 2.746434 2.724125 4.583339 2.156612 38 H 6.860742 5.074133 4.646181 2.668897 3.401941 39 H 6.173063 5.871990 4.629504 2.672213 3.400688 40 H 3.766197 4.018009 2.680111 4.594712 2.145605 41 H 4.912543 7.164012 6.314253 9.796411 6.944142 42 H 7.637146 10.045070 9.628274 13.928217 10.617637 43 H 6.489896 8.735794 8.628745 13.577612 9.831274 44 H 3.389180 5.145250 4.979007 9.790040 6.073087 45 H 2.551504 3.920290 3.492201 8.027744 4.408013 46 H 2.761951 4.796873 4.202236 8.596131 5.104580 47 H 2.690904 4.480887 4.406192 9.457219 5.600407 48 H 3.434349 5.704178 5.410978 10.255196 6.538547 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780699 2.417882 1.396654 0.000000 25 C 2.407924 2.782533 2.407444 1.384415 0.000000 26 C 8.019416 9.055880 9.010500 7.906711 6.701325 27 C 8.710595 9.615772 9.373413 8.157571 7.076354 28 C 10.091455 10.999022 10.737184 9.503201 8.444381 29 C 10.829588 11.836181 11.702592 10.525999 9.386854 30 C 10.289395 11.394233 11.422286 10.340506 9.114444 31 C 8.930735 10.057797 10.142683 9.109431 7.852653 32 H 7.748508 8.151323 7.826969 7.044582 6.583021 33 H 9.020296 9.952654 9.971120 9.051050 8.020867 34 H 5.125618 6.001306 5.830373 4.707242 3.532722 35 H 6.794498 8.060671 8.386916 7.530292 6.158582 36 H 2.929823 4.248298 5.263252 5.269904 4.273321 37 H 1.084300 2.132836 3.384504 3.864728 3.394566 38 H 2.146708 1.083867 2.151699 3.398588 3.866358 39 H 3.864562 3.398808 2.151046 1.083880 2.146604 40 H 3.387750 3.865443 3.390615 2.142934 1.082932 41 H 8.287160 9.077881 8.702678 7.433023 6.453062 42 H 11.907881 12.903882 12.743011 11.547201 10.429453 43 H 10.999875 12.156937 12.270457 11.237338 9.979059 44 H 7.031604 8.173748 8.474230 7.697836 6.476036 45 H 5.349062 6.434977 6.719230 5.995997 4.816157 46 H 6.457698 7.444847 7.324566 6.168815 4.938805 47 H 6.796272 7.952852 8.107272 7.141719 5.829065 48 H 7.839933 8.942175 8.942946 7.832037 6.550459 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439837 2.785402 2.380334 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611090 5.565240 6.393850 7.183371 7.219592 33 H 3.042756 3.466340 3.851899 3.895587 3.512708 34 H 3.200703 3.615457 4.999273 5.878895 5.635986 35 H 2.748388 4.026709 4.977713 5.028592 4.074107 36 H 7.296494 8.323287 9.605070 10.016838 9.187259 37 H 8.319996 9.150067 10.514248 11.136896 10.472943 38 H 10.033012 10.637632 12.021217 12.827316 12.339090 39 H 8.129666 8.196862 9.492710 10.610133 10.565932 40 H 5.882819 6.142735 7.491872 8.486153 8.306181 41 H 2.144379 1.081200 2.145028 3.400278 3.866459 42 H 3.901651 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166306 1.083303 44 H 2.716117 3.950522 4.873489 4.922906 3.996114 45 H 3.453904 4.477315 5.691411 6.104955 5.400442 46 H 3.319546 3.663754 4.763783 5.475633 5.252272 47 H 4.012874 4.735687 5.661601 5.993371 5.440164 48 H 2.672647 3.195698 3.950223 4.277156 3.896933 31 32 33 34 35 31 C 0.000000 32 H 6.483928 0.000000 33 H 3.058013 4.158280 0.000000 34 H 4.434147 4.814128 4.817069 0.000000 35 H 2.805566 7.113622 4.799765 3.531283 0.000000 36 H 7.828608 8.693469 8.580070 5.281670 5.211908 37 H 9.094923 8.248265 9.230047 5.663435 6.806621 38 H 10.988971 8.918117 10.804195 7.026513 8.930654 39 H 9.408784 7.054991 9.294852 4.979370 8.067571 40 H 7.100206 6.208664 7.414040 2.736115 5.613555 41 H 3.363486 5.185976 4.004682 3.177905 4.516093 42 H 3.384171 7.961043 4.658009 6.930642 6.036831 43 H 2.129966 8.021352 4.066492 6.552397 4.538953 44 H 2.769760 5.161917 2.731056 3.613378 2.597060 45 H 4.082221 4.579208 3.808977 2.518547 3.043975 46 H 4.256897 7.273134 6.134724 2.689250 3.057134 47 H 4.448004 8.510539 6.798310 3.945971 2.525973 48 H 3.098760 7.810733 5.669989 3.788965 2.475722 36 37 38 39 40 36 H 0.000000 37 H 2.316715 0.000000 38 H 4.714123 2.460134 0.000000 39 H 6.282415 4.948541 4.291517 0.000000 40 H 4.739757 4.288342 4.949277 2.474889 0.000000 41 H 8.239561 8.838545 10.122308 7.367891 5.472404 42 H 11.080165 12.219773 13.899444 11.591256 9.509661 43 H 9.681035 11.097929 13.068782 11.517228 9.215194 44 H 6.043306 7.052987 8.983023 8.205708 6.031997 45 H 4.831155 5.465714 7.258929 6.560941 4.499947 46 H 5.806016 6.889754 8.470725 6.395634 4.056817 47 H 5.370636 6.979102 8.883893 7.560634 5.167484 48 H 6.700214 8.116081 9.932184 8.098370 5.710633 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441468 5.919388 4.469398 0.000000 45 H 4.560387 7.160314 6.041326 1.774007 0.000000 46 H 3.499754 6.436988 6.087597 4.752843 4.375515 47 H 4.900831 6.914256 6.022183 4.939785 4.826475 48 H 3.547584 5.178792 4.598596 4.434792 4.737027 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338057 0.0735399 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1349088265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0938022513 Hartrees. 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-44707.chk" B after Tr= -0.000048 0.000014 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827039 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000204 -0.000000329 -0.000000283 2 9 -0.000000006 -0.000000152 -0.000000171 3 9 0.000000368 0.000000343 0.000000195 4 8 0.000000234 0.000000048 -0.000000025 5 7 -0.000000273 -0.000000093 0.000000260 6 7 -0.000000398 0.000000233 -0.000000017 7 7 -0.000000031 -0.000000046 0.000000204 8 7 -0.000000003 -0.000000314 0.000000126 9 7 0.000000003 0.000000102 0.000000288 10 6 -0.000000327 0.000000377 0.000000365 11 6 -0.000000308 0.000000372 0.000000338 12 6 0.000000298 0.000000017 -0.000000119 13 6 -0.000000298 -0.000000012 0.000000006 14 6 0.000000043 0.000000056 -0.000000203 15 6 0.000000350 -0.000000060 -0.000000143 16 6 0.000000194 -0.000000169 -0.000000299 17 6 -0.000000197 -0.000000314 -0.000000087 18 6 0.000000170 -0.000000039 -0.000000336 19 6 -0.000000241 0.000000090 -0.000000056 20 6 -0.000000115 -0.000000157 -0.000000108 21 6 -0.000000098 -0.000000213 0.000000024 22 6 -0.000000309 0.000000014 -0.000000102 23 6 -0.000000136 0.000000006 0.000000053 24 6 -0.000000007 -0.000000009 0.000000150 25 6 -0.000000079 0.000000037 0.000000025 26 6 0.000000074 0.000000208 0.000000086 27 6 0.000000134 0.000000181 0.000000283 28 6 0.000000291 0.000000218 -0.000000068 29 6 0.000000311 0.000000183 0.000000001 30 6 0.000000069 0.000000014 0.000000005 31 6 0.000000230 -0.000000014 0.000000154 32 1 -0.000000311 0.000000302 0.000000415 33 1 -0.000000217 0.000000140 0.000000097 34 1 -0.000000034 0.000000183 -0.000000069 35 1 0.000000079 -0.000000262 -0.000000169 36 1 -0.000000158 -0.000000351 -0.000000321 37 1 -0.000000229 -0.000000343 -0.000000171 38 1 -0.000000281 -0.000000201 -0.000000085 39 1 0.000000096 0.000000202 0.000000141 40 1 0.000000092 0.000000089 0.000000022 41 1 0.000000268 0.000000087 0.000000201 42 1 0.000000288 0.000000182 0.000000081 43 1 0.000000153 -0.000000032 -0.000000051 44 1 -0.000000206 -0.000000142 -0.000000135 45 1 -0.000000252 -0.000000173 0.000000051 46 1 0.000000295 -0.000000039 -0.000000111 47 1 0.000000331 -0.000000152 -0.000000274 48 1 0.000000346 -0.000000070 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000415 RMS 0.000000201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000079 Search for a local minimum. Step number 270 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 DE= -8.96D-11 DEPred=-1.08D-10 R= 8.30D-01 Trust test= 8.30D-01 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 1 1 -1 1 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00221 0.00258 0.00367 0.00488 0.00604 Eigenvalues --- 0.00647 0.00811 0.01192 0.01366 0.01403 Eigenvalues --- 0.01522 0.01644 0.01664 0.01831 0.01865 Eigenvalues --- 0.01939 0.01992 0.02021 0.02067 0.02118 Eigenvalues --- 0.02134 0.02168 0.02249 0.02258 0.02332 Eigenvalues --- 0.02419 0.02471 0.02667 0.02749 0.02912 Eigenvalues --- 0.03379 0.03651 0.03780 0.04083 0.04371 Eigenvalues --- 0.04482 0.04786 0.04899 0.05217 0.05352 Eigenvalues --- 0.05485 0.05725 0.05826 0.06370 0.06587 Eigenvalues --- 0.07373 0.07621 0.08137 0.08545 0.11076 Eigenvalues --- 0.11372 0.12395 0.13125 0.13306 0.13733 Eigenvalues --- 0.14012 0.14355 0.14909 0.15082 0.15093 Eigenvalues --- 0.15321 0.15576 0.15685 0.15790 0.16326 Eigenvalues --- 0.16825 0.17688 0.18308 0.18841 0.19494 Eigenvalues --- 0.20285 0.20654 0.20968 0.21383 0.21939 Eigenvalues --- 0.22160 0.22438 0.22720 0.22935 0.23161 Eigenvalues --- 0.23630 0.24239 0.24625 0.25329 0.26821 Eigenvalues --- 0.26984 0.27998 0.28429 0.29394 0.30188 Eigenvalues --- 0.30767 0.31276 0.32005 0.32612 0.33363 Eigenvalues --- 0.33818 0.34064 0.34302 0.34393 0.34939 Eigenvalues --- 0.35026 0.35403 0.35525 0.35614 0.35708 Eigenvalues --- 0.35886 0.36068 0.36373 0.36538 0.36819 Eigenvalues --- 0.37528 0.37798 0.38026 0.39256 0.39368 Eigenvalues --- 0.40669 0.41119 0.41566 0.42397 0.43560 Eigenvalues --- 0.43948 0.44807 0.45418 0.46223 0.46733 Eigenvalues --- 0.47397 0.47973 0.49446 0.49513 0.50240 Eigenvalues --- 0.51724 0.52465 0.54009 0.54675 0.56738 Eigenvalues --- 0.60073 0.64261 1.27162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-9.18710977D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20776856D-03 Quartic linear search produced a step of -0.16390. Iteration 1 RMS(Cart)= 0.00001659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 0.00000 0.00000 3.28311 R2 3.25236 0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 -0.00000 0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 -0.00000 -0.00000 0.00000 0.00000 2.65095 R6 1.84004 -0.00000 0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 -0.00000 -0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 0.00000 -0.00000 0.00000 0.00000 2.54570 R9 2.72666 -0.00000 -0.00000 0.00000 -0.00000 2.72666 R10 2.48936 -0.00000 0.00000 -0.00000 -0.00000 2.48936 R11 2.56827 -0.00000 0.00000 -0.00000 -0.00000 2.56827 R12 2.48546 0.00000 0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 0.00000 -0.00000 0.00000 0.00000 2.45421 R14 2.60921 -0.00000 -0.00000 0.00000 -0.00000 2.60921 R15 2.18567 0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 0.00000 -0.00000 0.00000 0.00000 2.04206 R18 2.93059 -0.00000 0.00000 -0.00000 -0.00000 2.93059 R19 2.06057 0.00000 0.00000 0.00000 0.00000 2.06057 R20 2.05881 0.00000 -0.00000 0.00000 0.00000 2.05881 R21 2.95057 -0.00000 -0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 -0.00000 -0.00000 0.00000 -0.00000 2.87829 R23 2.89797 -0.00000 -0.00000 0.00000 0.00000 2.89797 R24 2.84359 0.00000 -0.00000 0.00000 0.00000 2.84359 R25 2.06386 -0.00000 -0.00000 0.00000 0.00000 2.06386 R26 2.06136 -0.00000 -0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 -0.00000 -0.00000 0.00000 0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 0.00000 0.00000 2.06258 R29 2.57710 0.00000 -0.00000 0.00000 0.00000 2.57710 R30 2.03926 -0.00000 -0.00000 0.00000 -0.00000 2.03926 R31 2.78286 0.00000 0.00000 0.00000 0.00000 2.78286 R32 2.71120 0.00000 0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 0.00000 0.00000 -0.00000 0.00000 2.64195 R34 2.64076 -0.00000 -0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 -0.00000 -0.00000 0.00000 -0.00000 2.61441 R36 2.04903 -0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 0.00000 0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 -0.00000 0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 -0.00000 -0.00000 -0.00000 2.63929 R40 2.61616 0.00000 0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 0.00000 0.00000 -0.00000 -0.00000 2.04824 R42 2.04644 0.00000 0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 -0.00000 -0.00000 0.00000 -0.00000 2.62958 R44 2.63054 -0.00000 -0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 0.00000 -0.00000 0.00000 0.00000 2.61577 R46 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R47 2.61484 0.00000 -0.00000 0.00000 -0.00000 2.61484 R48 2.62515 0.00000 0.00000 -0.00000 0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 0.00000 -0.00000 2.04654 R50 2.61111 0.00000 -0.00000 0.00000 0.00000 2.61111 R51 2.04715 -0.00000 -0.00000 0.00000 0.00000 2.04715 A1 1.55983 0.00000 0.00000 -0.00000 -0.00000 1.55983 A2 1.87130 -0.00000 -0.00000 -0.00000 -0.00000 1.87129 A3 1.91139 -0.00000 -0.00000 0.00000 -0.00000 1.91139 A4 2.10248 -0.00000 0.00000 -0.00000 -0.00000 2.10248 A5 2.26616 0.00000 0.00000 0.00000 0.00000 2.26616 A6 1.78736 0.00000 0.00000 0.00000 0.00000 1.78736 A7 1.78766 -0.00000 -0.00000 0.00000 0.00000 1.78766 A8 1.96260 0.00000 0.00000 0.00000 0.00000 1.96260 A9 2.00995 -0.00000 -0.00000 0.00000 -0.00000 2.00995 A10 2.12365 0.00000 0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 0.00000 0.00000 0.00000 0.00000 2.14956 A12 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 0.00000 0.00000 0.00000 0.00000 2.14303 A14 2.21180 0.00000 -0.00000 0.00000 -0.00000 2.21180 A15 1.95291 -0.00000 -0.00000 0.00000 0.00000 1.95291 A16 1.91093 0.00000 0.00000 -0.00000 0.00000 1.91093 A17 1.85398 0.00000 0.00000 0.00000 0.00000 1.85398 A18 1.92479 -0.00000 -0.00000 -0.00000 -0.00000 1.92479 A19 1.91805 -0.00000 -0.00000 -0.00000 -0.00000 1.91805 A20 1.90135 0.00000 -0.00000 0.00000 0.00000 1.90135 A21 1.91807 0.00000 -0.00000 0.00000 -0.00000 1.91807 A22 1.92542 -0.00000 0.00000 -0.00000 -0.00000 1.92542 A23 1.86601 -0.00000 -0.00000 -0.00000 -0.00000 1.86601 A24 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 A25 1.90638 -0.00000 -0.00000 -0.00000 -0.00000 1.90637 A26 1.92782 0.00000 0.00000 0.00000 0.00000 1.92782 A27 1.93838 -0.00000 0.00000 -0.00000 -0.00000 1.93838 A28 1.92829 0.00000 -0.00000 0.00000 0.00000 1.92829 A29 1.88523 0.00000 -0.00000 0.00000 0.00000 1.88523 A30 1.91051 -0.00000 0.00000 -0.00000 -0.00000 1.91051 A31 1.90815 -0.00000 -0.00000 0.00000 0.00000 1.90815 A32 1.89248 0.00000 0.00000 -0.00000 -0.00000 1.89248 A33 1.91399 0.00000 0.00000 -0.00000 0.00000 1.91399 A34 1.93145 -0.00000 -0.00000 0.00000 -0.00000 1.93145 A35 1.93000 0.00000 -0.00000 0.00000 0.00000 1.93000 A36 1.90149 -0.00000 0.00000 -0.00000 -0.00000 1.90149 A37 1.89358 -0.00000 -0.00000 0.00000 0.00000 1.89358 A38 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A39 1.98376 -0.00000 -0.00000 0.00000 -0.00000 1.98376 A40 2.13780 0.00000 0.00000 -0.00000 -0.00000 2.13780 A41 2.16148 0.00000 0.00000 0.00000 0.00000 2.16148 A42 1.92862 -0.00000 -0.00000 0.00000 -0.00000 1.92862 A43 2.11514 -0.00000 -0.00000 -0.00000 -0.00000 2.11514 A44 2.23918 0.00000 0.00000 0.00000 0.00000 2.23918 A45 1.98988 0.00000 0.00000 -0.00000 0.00000 1.98988 A46 2.08302 -0.00000 -0.00000 -0.00000 -0.00000 2.08302 A47 2.21023 0.00000 -0.00000 0.00000 0.00000 2.21023 A48 2.11537 0.00000 -0.00000 0.00000 0.00000 2.11537 A49 2.09193 -0.00000 -0.00000 0.00000 -0.00000 2.09193 A50 2.07588 -0.00000 0.00000 -0.00000 -0.00000 2.07588 A51 2.10804 0.00000 -0.00000 0.00000 0.00000 2.10804 A52 2.09622 0.00000 -0.00000 0.00000 0.00000 2.09622 A53 2.07874 -0.00000 0.00000 -0.00000 -0.00000 2.07874 A54 2.09142 0.00000 -0.00000 0.00000 0.00000 2.09142 A55 2.10213 0.00000 0.00000 -0.00000 -0.00000 2.10213 A56 2.08960 -0.00000 0.00000 -0.00000 -0.00000 2.08960 A57 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A58 2.09750 -0.00000 -0.00000 0.00000 -0.00000 2.09750 A59 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A60 2.09290 -0.00000 -0.00000 0.00000 0.00000 2.09290 A61 2.08973 -0.00000 -0.00000 0.00000 -0.00000 2.08973 A62 2.10055 0.00000 0.00000 -0.00000 -0.00000 2.10055 A63 2.10640 0.00000 -0.00000 0.00000 0.00000 2.10640 A64 2.08099 -0.00000 0.00000 -0.00000 -0.00000 2.08099 A65 2.09578 -0.00000 0.00000 -0.00000 -0.00000 2.09578 A66 2.10508 -0.00000 -0.00000 -0.00000 -0.00000 2.10508 A67 2.13234 0.00000 -0.00000 0.00000 0.00000 2.13234 A68 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 A69 2.09118 -0.00000 -0.00000 0.00000 -0.00000 2.09118 A70 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A71 2.10194 0.00000 -0.00000 0.00000 0.00000 2.10194 A72 2.07174 0.00000 -0.00000 0.00000 0.00000 2.07174 A73 2.07411 0.00000 0.00000 -0.00000 0.00000 2.07411 A74 2.13734 -0.00000 -0.00000 -0.00000 -0.00000 2.13734 A75 2.06441 -0.00000 -0.00000 0.00000 0.00000 2.06441 A76 2.09257 0.00000 -0.00000 0.00000 0.00000 2.09257 A77 2.12621 0.00000 0.00000 -0.00000 -0.00000 2.12621 A78 2.07805 0.00000 0.00000 0.00000 0.00000 2.07805 A79 2.12719 -0.00000 0.00000 -0.00000 -0.00000 2.12719 A80 2.07795 -0.00000 -0.00000 0.00000 -0.00000 2.07795 A81 2.07980 0.00000 -0.00000 0.00000 0.00000 2.07980 A82 2.05327 -0.00000 0.00000 -0.00000 0.00000 2.05327 A83 2.15009 -0.00000 -0.00000 -0.00000 -0.00000 2.15009 A84 3.13950 0.00000 0.00000 -0.00000 -0.00000 3.13950 A85 3.14453 -0.00000 -0.00000 -0.00000 -0.00000 3.14453 D1 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D2 3.12333 -0.00000 0.00000 0.00000 0.00000 3.12333 D3 0.00786 0.00000 -0.00000 -0.00000 -0.00000 0.00786 D4 -3.11157 -0.00000 -0.00000 0.00000 0.00000 -3.11157 D5 1.15829 0.00000 0.00000 -0.00001 -0.00000 1.15828 D6 -0.96100 -0.00000 0.00000 -0.00001 -0.00001 -0.96100 D7 -3.05786 -0.00000 -0.00000 -0.00001 -0.00001 -3.05786 D8 0.00897 -0.00000 0.00000 -0.00000 -0.00000 0.00897 D9 3.07335 -0.00000 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-0.00055 D118 3.14123 0.00000 0.00000 -0.00000 0.00000 3.14123 D119 -3.14016 0.00000 -0.00000 0.00000 -0.00000 -3.14016 D120 0.00162 -0.00000 -0.00000 0.00000 0.00000 0.00162 D121 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D122 0.00165 -0.00000 -0.00000 -0.00000 -0.00000 0.00165 D123 -0.00727 0.00000 -0.00000 0.00000 0.00000 -0.00727 D124 -3.14012 0.00000 -0.00000 0.00000 -0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.313921D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003776 7.875845 6.630619 2 9 0 -2.037084 10.798575 2.859693 3 9 0 2.342601 9.517442 -0.057253 4 8 0 1.068591 8.394158 4.422533 5 7 0 1.132128 11.116283 5.112675 6 7 0 2.111202 10.810086 5.992711 7 7 0 2.805835 12.410437 4.557045 8 7 0 -0.505513 7.375327 6.474931 9 7 0 3.789777 4.383154 12.018233 10 6 0 3.087551 11.612186 5.620293 11 6 0 1.571233 12.065092 4.263146 12 6 0 -0.112797 10.386884 5.120415 13 6 0 -0.073832 9.166315 4.164554 14 6 0 -1.363122 8.304703 4.346906 15 6 0 -1.346707 7.084819 3.417733 16 6 0 -1.492449 7.846108 5.774238 17 6 0 -2.215779 7.205926 8.006254 18 6 0 -0.890224 7.012841 7.750481 19 6 0 3.003143 4.832233 11.299014 20 6 0 0.112349 6.461146 8.677358 21 6 0 -0.129549 6.399330 10.052942 22 6 0 0.812064 5.864720 10.914096 23 6 0 2.024159 5.386743 10.408795 24 6 0 2.280243 5.453823 9.037459 25 6 0 1.330428 5.987096 8.183014 26 6 0 0.038920 9.658081 2.727419 27 6 0 1.155307 9.346526 1.957404 28 6 0 1.257513 9.832325 0.665281 29 6 0 0.283500 10.631417 0.093076 30 6 0 -0.835483 10.950599 0.851888 31 6 0 -0.934495 10.461564 2.140391 32 1 0 4.036717 11.628230 6.136296 33 1 0 0.961938 12.462340 3.463977 34 1 0 0.964666 8.014307 5.313051 35 1 0 -2.224805 8.931015 4.106035 36 1 0 -2.763730 6.974738 8.906713 37 1 0 -1.055255 6.790100 10.460464 38 1 0 0.620003 5.822166 11.979962 39 1 0 3.222474 5.086033 8.647940 40 1 0 1.524371 6.036311 7.118728 41 1 0 1.942334 8.734953 2.376404 42 1 0 0.407602 10.991387 -0.920765 43 1 0 -1.632800 11.571861 0.462188 44 1 0 -0.928388 11.056386 4.845515 45 1 0 -0.261995 10.050222 6.145769 46 1 0 -0.449011 6.493715 3.603837 47 1 0 -2.225231 6.458709 3.588117 48 1 0 -1.343985 7.398751 2.372388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867929 0.000000 3 F 8.718156 5.415858 0.000000 4 O 4.661381 4.227162 4.790966 0.000000 5 N 5.469031 3.901380 5.545241 2.808967 0.000000 6 N 5.931248 5.198481 6.190843 3.064181 1.351594 7 N 7.655966 5.378937 5.465872 4.377968 2.187431 8 N 2.552661 5.209058 7.441092 2.779956 4.304923 9 N 9.347601 12.609075 13.201235 9.010420 10.004242 10 C 7.217013 5.877479 6.097330 3.983282 2.080211 11 C 6.639686 4.073536 5.074581 3.708613 1.347127 12 C 4.116284 2.997204 5.795961 2.419437 1.442886 13 C 4.041208 2.867279 4.877100 1.402822 2.481057 14 C 2.844471 2.980842 5.882154 2.434533 3.836359 15 C 3.700572 3.818378 5.621760 2.925347 5.026943 16 C 1.737350 4.184287 7.176856 2.947268 4.245010 17 C 1.721076 6.279024 9.546836 5.004202 5.905266 18 C 2.542827 6.290220 8.813904 4.101248 5.280735 19 C 8.193935 11.498838 12.302533 7.982218 9.014476 20 C 3.987575 7.568261 9.518845 4.770165 5.951236 21 C 4.706758 8.644933 10.865090 6.092321 6.946057 22 C 6.078934 9.865798 11.664280 6.971675 7.831848 23 C 6.763902 10.137581 11.256209 6.767052 7.853167 24 C 6.291258 9.239614 9.961460 5.604571 6.984665 25 C 4.976206 7.926424 9.021632 4.472552 5.981209 26 C 5.260166 2.372344 3.616784 2.351836 3.001816 27 C 6.426493 3.621316 2.344723 2.644122 3.617777 28 C 7.587599 4.074733 1.341128 4.027525 4.630722 29 C 7.819133 3.614861 2.345941 4.936182 5.113867 30 C 6.895603 2.344832 3.602873 4.786480 4.696089 31 C 5.579428 1.358923 4.057138 3.673512 3.678866 32 H 7.993328 6.950936 6.759105 4.712322 3.121943 33 H 6.840355 3.482443 4.793508 4.180946 2.135190 34 H 4.183742 4.773009 5.744413 0.973709 3.112948 35 H 2.844944 2.253084 6.207903 3.351841 4.130099 36 H 2.459719 7.191397 10.625096 6.067068 6.835556 37 H 4.432076 8.648907 11.384472 6.598511 7.217988 38 H 6.779738 10.723995 12.708932 7.995693 8.686172 39 H 7.114691 9.685034 9.807750 5.782471 7.295996 40 H 4.911848 7.314540 8.017635 3.610629 5.475784 41 H 6.580306 4.508644 2.587507 2.250824 3.716765 42 H 8.852542 4.506165 2.581160 5.977736 6.078070 43 H 7.320496 2.551362 4.504916 5.751490 5.429494 44 H 4.196388 2.288922 6.091376 3.354742 2.078626 45 H 3.532755 3.809103 6.748723 2.735425 2.036504 46 H 4.195059 4.648391 5.508140 2.566137 5.113191 47 H 3.445465 4.404593 6.596186 3.910431 5.940465 48 H 4.595113 3.503805 4.897236 3.318802 5.240262 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344802 6.324210 0.000000 9 N 8.968277 11.003396 7.624356 0.000000 10 C 1.317314 1.359067 5.620630 9.679135 0.000000 11 C 2.204087 1.315250 5.585585 11.138917 2.084753 12 C 2.426143 3.595909 3.325420 9.942573 3.463159 13 C 3.289151 4.355555 2.954967 9.974285 4.253916 14 C 4.588741 5.855033 2.475425 10.038933 5.689415 15 C 5.697829 6.848638 3.184095 10.375502 6.709021 16 C 4.671102 6.386697 1.298710 8.881522 5.931563 17 C 5.980559 8.012526 2.301881 7.754400 7.296112 18 C 5.149503 7.279624 1.380734 6.857942 6.443165 19 C 8.042832 10.145061 6.484579 1.156607 8.844364 20 C 5.487807 7.721781 2.463364 5.385441 6.688100 21 C 6.400094 8.657641 3.727744 4.825811 7.561215 22 C 7.096791 9.339894 4.870742 3.504416 8.138523 23 C 6.994428 9.175307 5.082223 2.591310 7.925698 24 C 6.163491 8.291250 4.244898 3.508567 7.089020 25 C 5.354276 7.522219 2.866253 4.830107 6.426247 26 C 4.035294 4.310314 4.421676 11.323118 4.634803 27 C 4.397663 4.343953 5.201153 11.523704 4.720544 28 C 5.483275 4.918312 6.549590 12.845051 5.573965 29 C 6.178843 5.427163 7.207825 13.912014 6.274929 30 C 5.927120 5.396157 6.671586 13.755422 6.210119 31 C 4.923221 4.860904 5.338270 12.523481 5.441553 32 H 2.097042 2.149640 6.231670 9.335378 1.080478 33 H 3.231910 2.144165 6.090727 12.101455 3.144947 34 H 3.097235 4.825702 1.979820 8.131789 4.188767 35 H 5.088360 6.133280 3.314785 10.929827 6.140259 36 H 6.853194 8.915519 3.342691 7.703657 8.157449 37 H 6.793200 9.019233 4.065610 5.629775 7.990158 38 H 7.934116 10.162818 5.829619 3.481334 8.947543 39 H 6.407024 8.399756 4.884744 3.489233 7.195521 40 H 4.939758 6.988121 2.515525 5.645365 5.981573 41 H 4.172813 4.360047 4.963714 10.738531 4.484730 42 H 7.122588 6.145863 8.282873 14.917289 7.095982 43 H 6.721944 6.096929 7.418541 14.650052 6.992094 44 H 3.258194 3.982598 4.047717 10.873866 4.127585 45 H 2.496575 4.184045 2.706051 9.111441 3.733004 46 H 5.558099 6.819840 3.003933 9.655250 6.540039 47 H 6.597060 7.853248 3.483004 10.561965 7.675527 48 H 6.056588 6.863725 4.187415 11.335416 6.923903 11 12 13 14 15 11 C 0.000000 12 C 2.527301 0.000000 13 C 3.334496 1.550799 0.000000 14 C 4.770532 2.548942 1.561376 0.000000 15 C 5.833714 3.914754 2.551584 1.533541 0.000000 16 C 5.428570 2.964198 2.519227 1.504764 2.480709 17 C 7.208593 4.782164 4.815570 3.914737 4.671667 18 C 6.614039 4.348081 4.261786 3.671085 4.357322 19 C 10.191568 8.873462 8.896773 8.913705 9.279544 20 C 7.281334 5.302259 5.264789 4.932397 5.493766 21 C 8.277394 6.342766 6.506336 6.140928 6.780660 22 C 9.124478 7.407569 7.565821 7.335730 7.895846 23 C 9.087050 7.585180 7.594555 7.532242 7.944881 24 C 8.185697 6.738321 6.562733 6.588089 6.884492 25 C 7.236393 5.551625 5.312946 5.228981 5.574939 26 C 3.240392 2.506113 1.523124 2.533790 3.003028 27 C 3.588877 3.563014 2.532740 3.624582 3.675317 28 C 4.245975 4.693986 3.802757 4.770295 4.680465 29 C 4.593817 5.048860 4.341791 5.120550 5.127308 30 C 4.321002 4.365819 3.838950 4.415237 4.667887 31 C 3.654595 3.092136 2.552577 3.115201 3.633721 32 H 3.127004 4.448755 5.181255 6.588324 7.550790 33 H 1.080609 2.864674 3.525253 4.844730 5.852326 34 H 4.228366 2.612883 1.929934 2.536999 3.130275 35 H 4.925142 2.758460 2.164595 1.092145 2.157140 36 H 8.140413 5.745106 5.875937 4.952005 5.670006 37 H 8.551651 6.507013 6.800594 6.305903 7.054918 38 H 9.971370 8.272064 8.529088 8.267970 8.875472 39 H 8.405967 7.187941 6.900369 7.063033 7.226868 40 H 6.671037 5.059749 4.591113 4.600676 4.799981 41 H 3.845431 3.805527 2.729191 3.872213 3.824278 42 H 5.420315 6.093611 5.424310 6.172689 6.096019 43 H 4.995636 5.041196 4.682366 5.083117 5.380581 44 H 2.757670 1.090408 2.183195 2.830081 4.241096 45 H 3.311298 1.089473 2.177592 2.737741 4.172816 46 H 5.962911 4.191636 2.756438 2.160423 1.090823 47 H 6.804435 4.716023 3.505985 2.174095 1.092176 48 H 5.817920 4.242218 2.819474 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734141 6.611644 5.701355 0.000000 20 C 3.594663 2.534810 1.472624 4.228845 0.000000 21 C 4.717835 3.031812 2.501269 3.717829 1.398058 22 C 5.971165 4.407064 3.771528 2.452554 2.418330 23 C 6.316179 5.201798 4.266668 1.434707 2.794142 24 C 5.532164 4.934315 3.760147 2.454301 2.417464 25 C 4.150513 3.753981 2.484056 3.720369 1.397432 26 C 3.861534 6.242021 5.752544 10.273640 6.754818 27 C 4.881607 7.248101 6.571911 10.538454 7.387216 28 C 6.132601 8.535315 7.922268 11.879581 8.767533 29 C 6.571723 8.977681 8.550297 12.907364 9.545174 30 C 5.856535 8.192237 7.943521 12.700862 9.071469 31 C 4.511847 6.830023 6.585496 11.448788 7.735061 32 H 6.708741 7.883351 6.941337 8.596948 6.968243 33 H 5.715848 7.639375 7.176466 11.125325 7.994715 34 H 2.505673 4.245239 3.222517 7.079036 3.802278 35 H 2.120441 4.264706 4.329259 9.791343 5.697327 36 H 3.491109 1.079132 2.201897 6.600778 2.930566 37 H 4.823589 2.746430 2.724125 4.583339 2.156613 38 H 6.860744 5.074132 4.646182 2.668897 3.401941 39 H 6.173060 5.871993 4.629504 2.672212 3.400688 40 H 3.766194 4.018013 2.680111 4.594711 2.145605 41 H 4.912541 7.164010 6.314250 9.796403 6.944139 42 H 7.637149 10.045073 9.628275 13.928209 10.617637 43 H 6.489901 8.735799 8.628748 13.577605 9.831275 44 H 3.389185 5.145258 4.979009 9.790029 6.073086 45 H 2.551504 3.920293 3.492200 8.027732 4.408009 46 H 2.761950 4.796872 4.202239 8.596141 5.104586 47 H 2.690905 4.480888 4.406198 9.457233 5.600416 48 H 3.434350 5.704179 5.410981 10.255204 6.538552 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019422 9.055883 9.010496 7.906701 6.701316 27 C 8.710599 9.615774 9.373408 8.157560 7.076344 28 C 10.091460 10.999024 10.737179 9.503190 8.444371 29 C 10.829593 11.836184 11.702587 10.525989 9.386845 30 C 10.289401 11.394236 11.422281 10.340496 9.114436 31 C 8.930741 10.057800 10.142679 9.109421 7.852645 32 H 7.748501 8.151307 7.826927 7.044519 6.582966 33 H 9.020304 9.952654 9.971102 9.051018 8.020840 34 H 5.125624 6.001310 5.830371 4.707232 3.532712 35 H 6.794500 8.060672 8.386915 7.530289 6.158579 36 H 2.929820 4.248297 5.263256 5.269909 4.273325 37 H 1.084300 2.132836 3.384504 3.864728 3.394566 38 H 2.146708 1.083867 2.151699 3.398587 3.866357 39 H 3.864562 3.398807 2.151046 1.083879 2.146604 40 H 3.387749 3.865442 3.390615 2.142933 1.082932 41 H 8.287162 9.077881 8.702672 7.433010 6.453051 42 H 11.907886 12.903884 12.743006 11.547191 10.429445 43 H 10.999882 12.156940 12.270453 11.237329 9.979051 44 H 7.031614 8.173753 8.474223 7.697818 6.476020 45 H 5.349070 6.434981 6.719221 5.995976 4.816137 46 H 6.457702 7.444852 7.324575 6.168828 4.938818 47 H 6.796276 7.952858 8.107285 7.141737 5.829083 48 H 7.839937 8.942180 8.942953 7.832046 6.550468 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380334 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611088 5.565235 6.393846 7.183368 7.219591 33 H 3.042754 3.466331 3.851889 3.895578 3.512705 34 H 3.200701 3.615455 4.999271 5.878893 5.635984 35 H 2.748392 4.026713 4.977719 5.028598 4.074114 36 H 7.296496 8.323288 9.605072 10.016841 9.187264 37 H 8.320008 9.150078 10.514259 11.136908 10.472956 38 H 10.033018 10.637637 12.021223 12.827322 12.339096 39 H 8.129650 8.196844 9.492692 10.610116 10.565916 40 H 5.882803 6.142718 7.491856 8.486138 8.306167 41 H 2.144379 1.081201 2.145029 3.400279 3.866459 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867987 3.379518 2.166306 1.083303 44 H 2.716114 3.950518 4.873484 4.922900 3.996108 45 H 3.453903 4.477313 5.691409 6.104952 5.400439 46 H 3.319548 3.663756 4.763786 5.475637 5.252276 47 H 4.012875 4.735688 5.661604 5.993375 5.440168 48 H 2.672647 3.195699 3.950226 4.277160 3.896937 31 32 33 34 35 31 C 0.000000 32 H 6.483928 0.000000 33 H 3.058013 4.158280 0.000000 34 H 4.434146 4.814112 4.817061 0.000000 35 H 2.805572 7.113620 4.799774 3.531283 0.000000 36 H 7.828612 8.693462 8.580079 5.281671 5.211907 37 H 9.094936 8.248280 9.230071 5.663447 6.806625 38 H 10.988978 8.918113 10.804204 7.026520 8.930655 39 H 9.408768 7.054905 9.294805 4.979355 8.067567 40 H 7.100191 6.208591 7.413999 2.736093 5.613550 41 H 3.363486 5.185970 4.004673 3.177901 4.516094 42 H 3.384171 7.961040 4.657999 6.930641 6.036838 43 H 2.129966 8.021353 4.066492 6.552395 4.538960 44 H 2.769756 5.161917 2.731060 3.613376 2.597062 45 H 4.082218 4.579206 3.808980 2.518545 3.043971 46 H 4.256899 7.273125 6.134723 2.689255 3.057135 47 H 4.448006 8.510532 6.798312 3.945975 2.525972 48 H 3.098762 7.810727 5.669989 3.788968 2.475723 36 37 38 39 40 36 H 0.000000 37 H 2.316705 0.000000 38 H 4.714121 2.460134 0.000000 39 H 6.282421 4.948540 4.291517 0.000000 40 H 4.739763 4.288341 4.949277 2.474889 0.000000 41 H 8.239559 8.838553 10.122312 7.367872 5.472384 42 H 11.080169 12.219785 13.899450 11.591239 9.509647 43 H 9.681041 11.097943 13.068789 11.517213 9.215181 44 H 6.043315 7.053010 8.983034 8.205681 6.031970 45 H 4.831159 5.465735 7.258939 6.560912 4.499915 46 H 5.806014 6.889754 8.470728 6.395651 4.056835 47 H 5.370636 6.979099 8.883896 7.560657 5.167509 48 H 6.700215 8.116083 9.932188 8.098381 5.710644 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532340 0.000000 44 H 4.441464 5.919382 4.469393 0.000000 45 H 4.560385 7.160311 6.041323 1.774007 0.000000 46 H 3.499753 6.436992 6.087601 4.752844 4.375515 47 H 4.900830 6.914260 6.022187 4.939786 4.826473 48 H 3.547583 5.178797 4.598600 4.434791 4.737025 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338057 0.0735401 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1355775141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0944709222 Hartrees. 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-44707.chk" B after Tr= 0.000001 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827039 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000223 -0.000000320 -0.000000267 2 9 -0.000000009 -0.000000098 -0.000000077 3 9 0.000000380 0.000000334 0.000000172 4 8 -0.000000047 0.000000145 -0.000000003 5 7 -0.000000440 -0.000000004 0.000000191 6 7 -0.000000031 -0.000000116 0.000000401 7 7 -0.000000304 0.000000400 0.000000390 8 7 -0.000000172 0.000000019 -0.000000179 9 7 -0.000000208 0.000000043 0.000000137 10 6 -0.000000186 0.000000393 0.000000371 11 6 -0.000000135 0.000000142 -0.000000046 12 6 -0.000000196 0.000000017 0.000000112 13 6 0.000000098 0.000000043 -0.000000105 14 6 0.000000141 -0.000000198 -0.000000087 15 6 0.000000136 -0.000000068 -0.000000186 16 6 -0.000000073 -0.000000107 -0.000000182 17 6 0.000000145 -0.000000397 -0.000000420 18 6 -0.000000298 -0.000000278 0.000000043 19 6 -0.000000177 0.000000170 0.000000115 20 6 -0.000000225 0.000000039 -0.000000105 21 6 -0.000000073 -0.000000210 -0.000000005 22 6 -0.000000130 0.000000004 -0.000000111 23 6 -0.000000141 0.000000012 -0.000000030 24 6 -0.000000060 -0.000000069 0.000000224 25 6 0.000000071 -0.000000035 -0.000000006 26 6 0.000000157 0.000000049 0.000000130 27 6 0.000000177 0.000000107 0.000000074 28 6 0.000000330 0.000000206 0.000000176 29 6 0.000000212 0.000000196 -0.000000017 30 6 0.000000052 0.000000066 -0.000000076 31 6 0.000000022 -0.000000101 -0.000000126 32 1 -0.000000321 0.000000284 0.000000352 33 1 -0.000000213 0.000000088 0.000000154 34 1 0.000000088 -0.000000006 0.000000116 35 1 0.000000211 -0.000000221 -0.000000257 36 1 -0.000000136 -0.000000291 -0.000000299 37 1 -0.000000197 -0.000000249 -0.000000115 38 1 -0.000000288 -0.000000138 -0.000000076 39 1 0.000000038 0.000000117 0.000000101 40 1 0.000000095 0.000000018 -0.000000037 41 1 0.000000287 0.000000214 0.000000125 42 1 0.000000295 0.000000169 0.000000067 43 1 0.000000144 -0.000000049 -0.000000055 44 1 -0.000000182 -0.000000136 -0.000000048 45 1 -0.000000175 0.000000041 -0.000000046 46 1 0.000000372 -0.000000039 -0.000000110 47 1 0.000000377 -0.000000136 -0.000000268 48 1 0.000000366 -0.000000049 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000440 RMS 0.000000191 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 0.000000100 Search for a local minimum. Step number 271 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 DE= 5.68D-11 DEPred=-1.31D-11 R=-4.33D+00 Trust test=-4.33D+00 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 1 1 -1 1 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00000 0.00004 0.00056 0.00112 0.00284 Eigenvalues --- 0.00451 0.00558 0.00793 0.00857 0.01038 Eigenvalues --- 0.01110 0.01248 0.01420 0.01514 0.01574 Eigenvalues --- 0.01658 0.01868 0.01906 0.01990 0.01998 Eigenvalues --- 0.02051 0.02123 0.02129 0.02161 0.02230 Eigenvalues --- 0.02293 0.02315 0.02363 0.02644 0.02745 Eigenvalues --- 0.02795 0.03041 0.03268 0.03647 0.03792 Eigenvalues --- 0.04382 0.04622 0.04816 0.05136 0.05197 Eigenvalues --- 0.05367 0.05438 0.05553 0.05981 0.06404 Eigenvalues --- 0.07340 0.07569 0.08143 0.08698 0.10339 Eigenvalues --- 0.10777 0.11437 0.12247 0.12524 0.12852 Eigenvalues --- 0.13440 0.13947 0.14274 0.14592 0.14868 Eigenvalues --- 0.14942 0.15304 0.15637 0.15809 0.16013 Eigenvalues --- 0.16455 0.16697 0.17357 0.17639 0.18029 Eigenvalues --- 0.19091 0.19775 0.19923 0.20430 0.21256 Eigenvalues --- 0.21947 0.22012 0.22256 0.22446 0.22949 Eigenvalues --- 0.23213 0.23739 0.24203 0.24602 0.25370 Eigenvalues --- 0.26114 0.26335 0.27352 0.28161 0.28781 Eigenvalues --- 0.29321 0.29580 0.30548 0.31773 0.32808 Eigenvalues --- 0.33354 0.33465 0.34105 0.34291 0.34376 Eigenvalues --- 0.34697 0.35051 0.35209 0.35311 0.35564 Eigenvalues --- 0.35637 0.35801 0.35931 0.36275 0.36347 Eigenvalues --- 0.36799 0.37268 0.37755 0.38288 0.38663 Eigenvalues --- 0.39906 0.40513 0.41005 0.42122 0.43338 Eigenvalues --- 0.43788 0.44664 0.45006 0.46075 0.46751 Eigenvalues --- 0.47232 0.48291 0.49100 0.49832 0.50129 Eigenvalues --- 0.51416 0.52994 0.54624 0.56690 0.60658 Eigenvalues --- 0.63595 0.68665 1.40933 Eigenvalue 1 is 1.16D-11 Eigenvector: D76 D75 D17 D19 D74 1 0.29465 0.25039 0.24629 0.23197 0.21714 D18 D13 D73 D105 D71 1 0.21397 -0.18461 0.17288 0.16650 0.16259 Eigenvalue 2 is 3.95D-05 Eigenvector: D65 D15 D13 D16 D55 1 -0.22355 0.20946 0.20299 0.19931 -0.18569 D63 D61 D56 D54 D62 1 -0.18307 -0.17928 -0.17704 -0.17568 -0.17063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 271 270 269 268 267 266 265 264 263 262 RFO step: Lambda=-1.38303249D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 -0.00000 0.00000 0.00001 0.00001 3.28312 R2 3.25236 -0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 0.00000 0.00000 -0.00001 -0.00001 2.56799 R4 2.53436 0.00000 0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 -0.00000 0.00000 0.00000 0.00000 2.65095 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55414 0.00000 0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 0.00000 0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 0.00000 0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 0.00000 0.00000 -0.00001 -0.00001 2.48936 R11 2.56827 0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 0.00000 0.00000 0.00000 0.00000 2.48547 R13 2.45421 -0.00000 0.00000 -0.00000 -0.00000 2.45421 R14 2.60921 0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 -0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.93059 0.00000 0.00000 -0.00001 -0.00001 2.93058 R19 2.06057 -0.00000 0.00000 0.00000 0.00000 2.06058 R20 2.05881 -0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95057 -0.00000 0.00000 0.00001 0.00001 2.95058 R22 2.87829 -0.00000 0.00000 0.00000 0.00000 2.87829 R23 2.89797 -0.00000 0.00000 0.00000 0.00000 2.89798 R24 2.84359 -0.00000 0.00000 -0.00000 -0.00000 2.84359 R25 2.06386 -0.00000 0.00000 0.00000 0.00000 2.06386 R26 2.06136 0.00000 0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 -0.00000 0.00000 0.00001 0.00001 2.57711 R30 2.03926 -0.00000 0.00000 0.00000 0.00000 2.03927 R31 2.78286 -0.00000 0.00000 0.00001 0.00001 2.78287 R32 2.71120 -0.00000 0.00000 -0.00001 -0.00001 2.71119 R33 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 0.00000 0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 -0.00000 0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 -0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 0.00000 0.00000 0.00000 2.63930 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61617 R41 2.04824 0.00000 0.00000 -0.00000 -0.00000 2.04823 R42 2.04644 0.00000 0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 0.00000 0.00000 -0.00001 -0.00001 2.62957 R44 2.63054 0.00000 0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 0.00000 0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 0.00000 0.00000 -0.00001 -0.00001 2.61484 R48 2.62515 0.00000 0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 0.00000 0.00000 -0.00000 -0.00000 2.61110 R51 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 0.00000 0.00000 -0.00000 -0.00000 1.55983 A2 1.87129 0.00000 0.00000 -0.00001 -0.00001 1.87128 A3 1.91139 -0.00000 0.00000 0.00000 0.00000 1.91139 A4 2.10248 0.00000 0.00000 -0.00000 -0.00000 2.10248 A5 2.26616 -0.00000 0.00000 -0.00000 -0.00000 2.26615 A6 1.78736 -0.00000 0.00000 -0.00000 -0.00000 1.78736 A7 1.78766 0.00000 0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 0.00000 0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 0.00000 0.00000 0.00000 0.00000 2.00995 A10 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 -0.00000 0.00000 -0.00000 -0.00000 2.14956 A12 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 -0.00000 0.00000 0.00001 0.00001 2.14303 A14 2.21180 0.00000 0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 0.00000 0.00000 -0.00000 -0.00000 1.95291 A16 1.91093 -0.00000 0.00000 -0.00001 -0.00001 1.91092 A17 1.85398 -0.00000 0.00000 0.00001 0.00001 1.85399 A18 1.92479 -0.00000 0.00000 -0.00001 -0.00001 1.92479 A19 1.91805 -0.00000 0.00000 0.00001 0.00001 1.91806 A20 1.90135 0.00000 0.00000 0.00001 0.00001 1.90136 A21 1.91807 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000352 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.153765D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003777 7.875848 6.630636 2 9 0 -2.037114 10.798534 2.859654 3 9 0 2.342664 9.517485 -0.057180 4 8 0 1.068589 8.394171 4.422547 5 7 0 1.132088 11.116311 5.112660 6 7 0 2.111178 10.810122 5.992677 7 7 0 2.805792 12.410436 4.556963 8 7 0 -0.505513 7.375304 6.474922 9 7 0 3.789780 4.383160 12.018246 10 6 0 3.087530 11.612192 5.620211 11 6 0 1.571174 12.065105 4.263107 12 6 0 -0.112823 10.386891 5.120415 13 6 0 -0.073841 9.166319 4.164565 14 6 0 -1.363133 8.304698 4.346913 15 6 0 -1.346699 7.084814 3.417738 16 6 0 -1.492454 7.846087 5.774240 17 6 0 -2.215774 7.205916 8.006261 18 6 0 -0.890215 7.012835 7.750481 19 6 0 3.003140 4.832210 11.299014 20 6 0 0.112359 6.461133 8.677360 21 6 0 -0.129505 6.399396 10.052954 22 6 0 0.812103 5.864778 10.914108 23 6 0 2.024156 5.386710 10.408797 24 6 0 2.280203 5.453703 9.037449 25 6 0 1.330397 5.986991 8.183003 26 6 0 0.038923 9.658095 2.727433 27 6 0 1.155325 9.346555 1.957446 28 6 0 1.257559 9.832360 0.665329 29 6 0 0.283555 10.631444 0.093108 30 6 0 -0.835444 10.950617 0.851897 31 6 0 -0.934484 10.461578 2.140395 32 1 0 4.036703 11.628247 6.136200 33 1 0 0.961851 12.462376 3.463969 34 1 0 0.964643 8.014307 5.313057 35 1 0 -2.224817 8.931006 4.106037 36 1 0 -2.763717 6.974708 8.906722 37 1 0 -1.055179 6.790238 10.460479 38 1 0 0.620071 5.822283 11.979980 39 1 0 3.222406 5.085847 8.647924 40 1 0 1.524310 6.036144 7.118710 41 1 0 1.942339 8.734978 2.376461 42 1 0 0.407673 10.991416 -0.920731 43 1 0 -1.632755 11.571876 0.462178 44 1 0 -0.928418 11.056383 4.845496 45 1 0 -0.262020 10.050241 6.145774 46 1 0 -0.448980 6.493741 3.603824 47 1 0 -2.225195 6.458670 3.588135 48 1 0 -1.344011 7.398750 2.372394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867940 0.000000 3 F 8.718159 5.415853 0.000000 4 O 4.661382 4.227172 4.790936 0.000000 5 N 5.469025 3.901392 5.545177 2.808974 0.000000 6 N 5.931250 5.198490 6.190741 3.064166 1.351591 7 N 7.655959 5.378925 5.465709 4.377936 2.187428 8 N 2.552669 5.209076 7.441063 2.779951 4.304955 9 N 9.347600 12.609105 13.201188 9.010424 10.004288 10 C 7.217011 5.877473 6.097163 3.983237 2.080206 11 C 6.639672 4.073527 5.074490 3.708607 1.347125 12 C 4.116275 2.997229 5.795928 2.419439 1.442886 13 C 4.041206 2.867291 4.877085 1.402823 2.481053 14 C 2.844472 2.980840 5.882161 2.434542 3.836361 15 C 3.700589 3.818357 5.621774 2.925350 5.026939 16 C 1.737354 4.184305 7.176849 2.947272 4.245030 17 C 1.721076 6.279044 9.546821 5.004198 5.905278 18 C 2.542831 6.290237 8.813873 4.101237 5.280751 19 C 8.193934 11.498869 12.302487 7.982222 9.014530 20 C 3.987582 7.568289 9.518810 4.770162 5.951271 21 C 4.706762 8.644938 10.865032 6.092293 6.946036 22 C 6.078937 9.865811 11.664221 6.971655 7.831845 23 C 6.763906 10.137619 11.256173 6.767061 7.853228 24 C 6.291263 9.239675 9.961451 5.604612 6.984788 25 C 4.976212 7.926482 9.021624 4.472593 5.981326 26 C 5.260173 2.372343 3.616776 2.351835 3.001785 27 C 6.426494 3.621311 2.344720 2.644103 3.617728 28 C 7.587609 4.074730 1.341126 4.027504 4.630662 29 C 7.819152 3.614858 2.345938 4.936164 5.113806 30 C 6.895629 2.344830 3.602869 4.786470 4.696034 31 C 5.579448 1.358921 4.057136 3.673512 3.678825 32 H 7.993330 6.950930 6.758924 4.712277 3.121938 33 H 6.840338 3.482435 4.793488 4.180975 2.135194 34 H 4.183724 4.773013 5.744383 0.973709 3.112977 35 H 2.844950 2.253079 6.207916 3.351849 4.130093 36 H 2.459725 7.191428 10.625083 6.067064 6.835575 37 H 4.432074 8.648883 11.384392 6.598455 7.217910 38 H 6.779741 10.723995 12.708858 7.995659 8.686138 39 H 7.114697 9.685113 9.807763 5.782538 7.296165 40 H 4.911853 7.314619 8.017658 3.610715 5.475963 41 H 6.580287 4.508634 2.587506 2.250790 3.716724 42 H 8.852565 4.506162 2.581159 5.977718 6.078008 43 H 7.320532 2.551363 4.504910 5.751486 5.429445 44 H 4.196385 2.288944 6.091340 3.354742 2.078619 45 H 3.532748 3.809132 6.748693 2.735434 2.036509 46 H 4.195093 4.648354 5.508108 2.566117 5.113171 47 H 3.445490 4.404597 6.596212 3.910425 5.940468 48 H 4.595114 3.503762 4.897290 3.318830 5.240266 6 7 8 9 10 6 N 0.000000 7 N 2.259373 0.000000 8 N 4.344837 6.324228 0.000000 9 N 8.968334 11.003460 7.624362 0.000000 10 C 1.317312 1.359067 5.620650 9.679200 0.000000 11 C 2.204088 1.315252 5.585606 11.138971 2.084754 12 C 2.426139 3.595905 3.325440 9.942594 3.463152 13 C 3.289132 4.355521 2.954966 9.974291 4.253877 14 C 4.588739 5.855010 2.475421 10.038940 5.689394 15 C 5.697819 6.848596 3.184078 10.375504 6.708981 16 C 4.671122 6.386702 1.298709 8.881524 5.931570 17 C 5.980580 8.012541 2.301887 7.754395 7.296132 18 C 5.149527 7.279637 1.380735 6.857942 6.443182 19 C 8.042900 10.145132 6.484585 1.156608 8.844439 20 C 5.487851 7.721817 2.463373 5.385435 6.688140 21 C 6.400079 8.657626 3.727746 4.825803 7.561201 22 C 7.096796 9.339900 4.870747 3.504407 8.138531 23 C 6.994504 9.175382 5.082234 2.591306 7.925778 24 C 6.163637 8.291389 4.244915 3.508566 7.089166 25 C 5.354413 7.522340 2.866272 4.830106 6.426376 26 C 4.035248 4.310236 4.421676 11.323121 4.634724 27 C 4.397587 4.343835 5.201135 11.523686 4.720421 28 C 5.483186 4.918163 6.549574 12.845024 5.573819 29 C 6.178758 5.427016 7.207817 13.911995 6.274792 30 C 5.927051 5.396034 6.671591 13.755418 6.210009 31 C 4.923172 4.860814 5.338280 12.523489 5.441473 32 H 2.097039 2.149639 6.231692 9.335455 1.080478 33 H 3.231913 2.144168 6.090755 12.101511 3.144949 34 H 3.097258 4.825708 1.979801 8.131801 4.188767 35 H 5.088354 6.133254 3.314791 10.929837 6.140237 36 H 6.853222 8.915546 3.342696 7.703637 8.157481 37 H 6.793125 9.019159 4.065600 5.629768 7.990086 38 H 7.934087 10.162791 5.829621 3.481321 8.947517 39 H 6.407222 8.399949 4.884765 3.489234 7.195723 40 H 4.939962 6.988300 2.515550 5.645367 5.981761 41 H 4.172738 4.359946 4.963675 10.738500 4.484611 42 H 7.122500 6.145708 8.282865 14.917266 7.095837 43 H 6.721884 6.096815 7.418556 14.650059 6.991996 44 H 3.258192 3.982592 4.047743 10.873897 4.127583 45 H 2.496583 4.184055 2.706089 9.111466 3.733014 46 H 5.558072 6.819772 3.003923 9.655265 6.539973 47 H 6.597052 7.853215 3.482968 10.561934 7.675491 48 H 6.056587 6.863688 4.187406 11.335434 6.923869 11 12 13 14 15 11 C 0.000000 12 C 2.527296 0.000000 13 C 3.334479 1.550795 0.000000 14 C 4.770518 2.548942 1.561382 0.000000 15 C 5.833689 3.914750 2.551584 1.533542 0.000000 16 C 5.428577 2.964212 2.519231 1.504763 2.480702 17 C 7.208599 4.782166 4.815567 3.914735 4.671670 18 C 6.614049 4.348085 4.261778 3.671081 4.357318 19 C 10.191629 8.873489 8.896779 8.913710 9.279539 20 C 7.281366 5.302278 5.264791 4.932401 5.493765 21 C 8.277373 6.342739 6.506311 6.140922 6.780667 22 C 9.124477 7.407556 7.565805 7.335729 7.895852 23 C 9.087116 7.585215 7.594568 7.532252 7.944881 24 C 8.185823 6.738403 6.562776 6.588110 6.884482 25 C 7.236507 5.551707 5.312989 5.229001 5.574927 26 C 3.240337 2.506099 1.523124 2.533803 3.003039 27 C 3.588805 3.562986 2.532728 3.624589 3.675330 28 C 4.245882 4.693958 3.802748 4.770308 4.680483 29 C 4.593717 5.048835 4.341784 5.120565 5.127327 30 C 4.320907 4.365800 3.838949 4.415255 4.667907 31 C 3.654521 3.092122 2.552581 3.115220 3.633740 32 H 3.127005 4.448748 5.181217 6.588304 7.550751 33 H 1.080611 2.864677 3.525264 4.844732 5.852325 34 H 4.228385 2.612891 1.929926 2.536987 3.130254 35 H 4.925119 2.758456 2.164600 1.092146 2.157144 36 H 8.140429 5.745115 5.875937 4.952006 5.670009 37 H 8.551572 6.506938 6.800538 6.305880 7.054925 38 H 9.971337 8.272026 8.529056 8.267962 8.875481 39 H 8.406143 7.188056 6.900435 7.063064 7.226855 40 H 6.671209 5.059880 4.591192 4.600708 4.799957 41 H 3.845379 3.805495 2.729167 3.872204 3.824274 42 H 5.420213 6.093587 5.424304 6.172704 6.096038 43 H 4.995547 5.041185 4.682370 5.083140 5.380603 44 H 2.757654 1.090410 2.183189 2.830077 4.241087 45 H 3.311301 1.089475 2.177595 2.737750 4.172825 46 H 5.962866 4.191618 2.756416 2.160421 1.090823 47 H 6.804419 4.716028 3.505989 2.174101 1.092175 48 H 5.817901 4.242220 2.819487 2.172517 1.091470 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227674 1.363748 0.000000 19 C 7.734143 6.611639 5.701354 0.000000 20 C 3.594667 2.534813 1.472629 4.228839 0.000000 21 C 4.717832 3.031822 2.501273 3.717823 1.398059 22 C 5.971165 4.407070 3.771533 2.452549 2.418330 23 C 6.316186 5.201797 4.266672 1.434701 2.794141 24 C 5.532176 4.934309 3.760151 2.454297 2.417463 25 C 4.150526 3.753976 2.484059 3.720365 1.397431 26 C 3.861543 6.242024 5.752539 10.273644 6.754820 27 C 4.881604 7.248090 6.571890 10.538436 7.387197 28 C 6.132603 8.535311 7.922249 11.879555 8.767514 29 C 6.571734 8.977688 8.550289 12.907347 9.545166 30 C 5.856554 8.192254 7.943525 12.700862 9.071476 31 C 4.511868 6.830039 6.585503 11.448799 7.735073 32 H 6.708750 7.883376 6.941358 8.597036 6.968288 33 H 5.715862 7.639378 7.176478 11.125387 7.994749 34 H 2.505656 4.245220 3.222496 7.079047 3.802272 35 H 2.120450 4.264712 4.329263 9.791354 5.697339 36 H 3.491111 1.079133 2.201898 6.600758 2.930559 37 H 4.823574 2.746444 2.724124 4.583337 2.156611 38 H 6.860740 5.074140 4.646186 2.668891 3.401941 39 H 6.173078 5.871986 4.629508 2.672207 3.400687 40 H 3.766213 4.018002 2.680110 4.594708 2.145603 41 H 4.912518 7.163978 6.314209 9.796370 6.944100 42 H 7.637160 10.045082 9.628267 13.928189 10.617628 43 H 6.489929 8.735829 8.628764 13.577616 9.831293 44 H 3.389204 5.145272 4.979024 9.790066 6.073115 45 H 2.551529 3.920300 3.492212 8.027765 4.408037 46 H 2.761953 4.796895 4.202251 8.596149 5.104599 47 H 2.690891 4.480882 4.406177 9.457195 5.600391 48 H 3.434342 5.704175 5.410978 10.255214 6.538558 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406328 1.397484 0.000000 24 C 2.780698 2.417882 1.396655 0.000000 25 C 2.407926 2.782534 2.407446 1.384415 0.000000 26 C 8.019398 9.055866 9.010507 7.906740 6.701354 27 C 8.710556 9.615735 9.373397 8.157578 7.076360 28 C 10.091417 10.998982 10.737162 9.503201 8.444382 29 C 10.829561 11.836153 11.702580 10.526008 9.386865 30 C 10.289383 11.394220 11.422290 10.340531 9.114470 31 C 8.930728 10.057792 10.142698 9.109466 7.852689 32 H 7.748492 8.151321 7.827018 7.044681 6.583104 33 H 9.020283 9.952653 9.971168 9.051145 8.020955 34 H 5.125594 6.001293 5.830386 4.707280 3.532758 35 H 6.794498 8.060675 8.386931 7.530317 6.158606 36 H 2.929830 4.248297 5.263240 5.269884 4.273303 37 H 1.084300 2.132838 3.384504 3.864728 3.394565 38 H 2.146708 1.083866 2.151696 3.398586 3.866358 39 H 3.864561 3.398806 2.151045 1.083879 2.146605 40 H 3.387749 3.865444 3.390617 2.142935 1.082931 41 H 8.287100 9.077825 8.702644 7.433012 6.453049 42 H 11.907853 12.903852 12.742996 11.547206 10.429461 43 H 10.999876 12.156938 12.270473 11.237373 9.979095 44 H 7.031601 8.173753 8.474268 7.697905 6.476105 45 H 5.349045 6.434971 6.719263 5.996069 4.816232 46 H 6.457727 7.444876 7.324587 6.168824 4.938811 47 H 6.796272 7.952847 8.107251 7.141680 5.829025 48 H 7.839945 8.942191 8.942965 7.832055 6.550473 26 27 28 29 30 26 C 0.000000 27 C 1.391507 0.000000 28 C 2.401607 1.384206 0.000000 29 C 2.819029 2.426249 1.383712 0.000000 30 C 2.439829 2.785394 2.380330 1.389169 0.000000 31 C 1.392020 2.375721 2.716024 2.388275 1.381736 32 H 5.611011 5.565109 6.393691 7.183224 7.219478 33 H 3.042741 3.466322 3.851859 3.895523 3.512634 34 H 3.200695 3.615435 4.999249 5.878874 5.635972 35 H 2.748404 4.026721 4.977736 5.028620 4.074139 36 H 7.296503 8.323280 9.605071 10.016855 9.187290 37 H 8.319956 9.150009 10.514192 11.136852 10.472912 38 H 10.032986 10.637583 12.021166 12.827276 12.339067 39 H 8.129713 8.196887 9.492726 10.610155 10.565970 40 H 5.882874 6.142769 7.491898 8.486185 8.306228 41 H 2.144369 1.081198 2.145028 3.400273 3.866449 42 H 3.901644 3.398302 2.140398 1.082984 2.165460 43 H 3.404181 3.867981 3.379512 2.166303 1.083304 44 H 2.716091 3.950485 4.873451 4.922870 3.996081 45 H 3.453897 4.477291 5.691386 6.104934 5.400428 46 H 3.319524 3.663727 4.763759 5.475612 5.252256 47 H 4.012899 4.735709 5.661639 5.993420 5.440220 48 H 2.672676 3.195748 3.950278 4.277199 3.896962 31 32 33 34 35 31 C 0.000000 32 H 6.483847 0.000000 33 H 3.057960 4.158282 0.000000 34 H 4.434141 4.814113 4.817100 0.000000 35 H 2.805594 7.113600 4.799758 3.531273 0.000000 36 H 7.828636 8.693499 8.580088 5.281653 5.211919 37 H 9.094895 8.248211 9.229990 5.663389 6.806606 38 H 10.988955 8.918092 10.804170 7.026490 8.930652 39 H 9.408834 7.055129 9.294982 4.979429 8.067604 40 H 7.100264 6.208788 7.414172 2.736190 5.613589 41 H 3.363478 5.185846 4.004688 3.177869 4.516088 42 H 3.384170 7.960885 4.657942 6.930621 6.036861 43 H 2.129966 8.021250 4.066413 6.552389 4.538990 44 H 2.769730 5.161916 2.731034 3.613381 2.597052 45 H 4.082214 4.579216 3.808981 2.518561 3.043976 46 H 4.256885 7.273062 6.134705 2.689224 3.057135 47 H 4.448052 8.510496 6.798321 3.945938 2.525998 48 H 3.098783 7.810696 5.669995 3.788970 2.475711 36 37 38 39 40 36 H 0.000000 37 H 2.316741 0.000000 38 H 4.714130 2.460139 0.000000 39 H 6.282391 4.948539 4.291513 0.000000 40 H 4.739732 4.288338 4.949276 2.474893 0.000000 41 H 8.239528 8.838466 10.122241 7.367902 5.472419 42 H 11.080184 12.219729 13.899403 11.591274 9.509690 43 H 9.681082 11.097913 13.068772 11.517274 9.215248 44 H 6.043339 7.052950 8.983011 8.205797 6.032095 45 H 4.831172 5.465656 7.258903 6.561036 4.500061 46 H 5.806037 6.889783 8.470757 6.395638 4.056808 47 H 5.370630 6.979111 8.883896 7.560587 5.167424 48 H 6.700210 8.116085 9.932199 8.098393 5.710645 41 42 43 44 45 41 H 0.000000 42 H 4.279975 0.000000 43 H 4.949118 2.532335 0.000000 44 H 4.441430 5.919353 4.469373 0.000000 45 H 4.560355 7.160293 6.041320 1.774016 0.000000 46 H 3.499710 6.436966 6.087587 4.752822 4.375518 47 H 4.900824 6.914308 6.022247 4.939793 4.826485 48 H 3.547622 5.178834 4.598617 4.434776 4.737036 46 47 48 46 H 0.000000 47 H 1.776631 0.000000 48 H 1.771028 1.771514 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338069 0.0735400 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1375494486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0964427430 Hartrees. 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-44707.chk" B after Tr= 0.000065 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827039 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002494 -0.000002230 -0.000001060 2 9 -0.000000141 0.000002341 0.000002188 3 9 0.000001304 0.000000111 -0.000000740 4 8 -0.000003189 0.000000614 0.000001589 5 7 -0.000004050 -0.000001324 0.000001599 6 7 0.000000660 -0.000003931 -0.000000838 7 7 -0.000002438 0.000000229 -0.000000311 8 7 -0.000000971 0.000000686 0.000003227 9 7 -0.000001168 -0.000000189 -0.000001090 10 6 0.000001382 0.000004953 0.000002252 11 6 0.000003190 0.000002527 -0.000000357 12 6 -0.000001658 0.000003361 0.000001395 13 6 -0.000001284 -0.000000568 -0.000002108 14 6 0.000002755 -0.000001275 -0.000002002 15 6 -0.000000326 0.000000538 -0.000000674 16 6 -0.000002031 0.000003819 -0.000000471 17 6 0.000004741 0.000000008 -0.000000052 18 6 -0.000002868 -0.000003588 0.000001591 19 6 0.000003324 -0.000000977 0.000004216 20 6 -0.000002578 0.000000779 -0.000001712 21 6 -0.000000474 0.000000226 -0.000001246 22 6 -0.000000908 -0.000000495 -0.000000503 23 6 -0.000001653 0.000001128 -0.000004047 24 6 -0.000000117 0.000001426 0.000000672 25 6 0.000000015 -0.000000565 0.000001123 26 6 -0.000001790 -0.000001086 0.000003542 27 6 0.000001886 -0.000000681 -0.000001483 28 6 0.000001833 -0.000001190 0.000000383 29 6 0.000000433 0.000002416 -0.000002087 30 6 -0.000002376 0.000002324 -0.000001202 31 6 -0.000001352 -0.000004119 -0.000002300 32 1 0.000000359 -0.000000403 -0.000000217 33 1 0.000000959 -0.000001811 0.000000377 34 1 0.000001690 -0.000000875 0.000000615 35 1 0.000000616 -0.000000983 0.000000599 36 1 0.000000116 0.000000681 -0.000000806 37 1 -0.000000168 -0.000000246 0.000000109 38 1 -0.000000544 0.000000188 0.000000815 39 1 0.000000320 -0.000000298 -0.000000243 40 1 0.000000542 0.000000135 -0.000000850 41 1 0.000001861 -0.000000161 0.000000230 42 1 0.000000276 0.000000284 0.000000266 43 1 0.000000253 -0.000000747 0.000000271 44 1 -0.000000329 -0.000001712 0.000001228 45 1 -0.000000175 0.000000541 -0.000000952 46 1 0.000000727 -0.000000137 -0.000000323 47 1 -0.000000096 0.000000301 0.000000189 48 1 0.000000948 -0.000000021 -0.000000801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004953 RMS 0.000001697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004973 RMS 0.000001087 Search for a local minimum. Step number 272 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 DE= 9.55D-10 DEPred=-2.15D-11 R=-4.43D+01 Trust test=-4.43D+01 RLast= 2.85D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 1 1 -1 1 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00000 0.00045 0.00110 0.00262 0.00338 Eigenvalues --- 0.00438 0.00470 0.00591 0.00863 0.00992 Eigenvalues --- 0.01175 0.01222 0.01296 0.01467 0.01520 Eigenvalues --- 0.01702 0.01850 0.01905 0.01955 0.02012 Eigenvalues --- 0.02063 0.02142 0.02169 0.02176 0.02212 Eigenvalues --- 0.02277 0.02367 0.02407 0.02608 0.02702 Eigenvalues --- 0.02811 0.03035 0.03260 0.03499 0.03939 Eigenvalues --- 0.04289 0.04566 0.04677 0.05014 0.05296 Eigenvalues --- 0.05316 0.05415 0.05574 0.05748 0.06170 Eigenvalues --- 0.06865 0.07391 0.07775 0.08434 0.09580 Eigenvalues --- 0.10210 0.11503 0.12272 0.12619 0.13130 Eigenvalues --- 0.13473 0.13918 0.14133 0.14574 0.14892 Eigenvalues --- 0.15154 0.15237 0.15611 0.15742 0.16121 Eigenvalues --- 0.16491 0.17054 0.17278 0.17647 0.18171 Eigenvalues --- 0.19011 0.19292 0.20263 0.20823 0.21389 Eigenvalues --- 0.21714 0.22099 0.22135 0.22464 0.22589 Eigenvalues --- 0.22967 0.23383 0.24026 0.24281 0.25460 Eigenvalues --- 0.26288 0.26999 0.27378 0.28097 0.29348 Eigenvalues --- 0.30073 0.30226 0.30895 0.31406 0.32273 Eigenvalues --- 0.32900 0.33562 0.33701 0.34281 0.34557 Eigenvalues --- 0.34768 0.35040 0.35158 0.35353 0.35553 Eigenvalues --- 0.35610 0.35666 0.36007 0.36095 0.36386 Eigenvalues --- 0.36563 0.37087 0.37853 0.38052 0.38520 Eigenvalues --- 0.39408 0.40485 0.41337 0.41870 0.42159 Eigenvalues --- 0.42869 0.44349 0.44936 0.45806 0.46155 Eigenvalues --- 0.46670 0.47727 0.49067 0.49895 0.50413 Eigenvalues --- 0.50622 0.51232 0.52220 0.53427 0.55306 Eigenvalues --- 0.60455 0.62600 1.22674 Eigenvalue 1 is 1.65D-10 Eigenvector: D38 D32 D36 D30 D37 1 -0.23246 -0.22829 -0.22432 -0.22016 -0.21243 D35 D31 D33 D68 D34 1 -0.21028 -0.20826 -0.20214 0.19674 -0.19025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 272 271 270 269 268 267 266 265 264 263 RFO step: Lambda=-1.16728346D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.98084. Iteration 1 RMS(Cart)= 0.00059287 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 -0.00001 0.00010 0.00010 3.28322 R2 3.25236 0.00000 -0.00000 0.00004 0.00004 3.25241 R3 2.56799 0.00000 0.00001 0.00002 0.00003 2.56802 R4 2.53436 0.00000 0.00000 -0.00004 -0.00003 2.53433 R5 2.65095 -0.00000 -0.00000 -0.00004 -0.00004 2.65091 R6 1.84004 0.00000 -0.00000 -0.00002 -0.00002 1.84003 R7 2.55414 0.00000 0.00000 0.00005 0.00005 2.55419 R8 2.54570 0.00000 0.00000 0.00005 0.00005 2.54575 R9 2.72666 0.00000 0.00000 -0.00003 -0.00003 2.72663 R10 2.48936 0.00000 0.00001 0.00004 0.00004 2.48940 R11 2.56827 -0.00000 -0.00000 -0.00002 -0.00002 2.56825 R12 2.48547 -0.00000 -0.00000 -0.00001 -0.00002 2.48545 R13 2.45421 0.00000 0.00000 -0.00003 -0.00003 2.45417 R14 2.60921 -0.00000 -0.00000 -0.00007 -0.00007 2.60914 R15 2.18567 -0.00000 -0.00000 0.00005 0.00005 2.18572 R16 2.04181 0.00000 0.00000 -0.00002 -0.00002 2.04179 R17 2.04206 -0.00000 -0.00000 -0.00002 -0.00002 2.04204 R18 2.93058 0.00000 0.00001 0.00010 0.00011 2.93069 R19 2.06058 -0.00000 -0.00000 0.00001 0.00001 2.06058 R20 2.05881 -0.00000 -0.00000 -0.00001 -0.00001 2.05880 R21 2.95058 -0.00000 -0.00001 -0.00002 -0.00003 2.95056 R22 2.87829 0.00000 -0.00000 -0.00002 -0.00002 2.87827 R23 2.89798 -0.00000 -0.00000 0.00001 0.00001 2.89798 R24 2.84359 0.00000 0.00000 0.00010 0.00010 2.84369 R25 2.06386 -0.00000 -0.00000 0.00002 0.00002 2.06388 R26 2.06136 0.00000 0.00000 0.00001 0.00001 2.06137 R27 2.06391 0.00000 0.00000 -0.00002 -0.00002 2.06389 R28 2.06258 0.00000 0.00000 0.00000 0.00001 2.06259 R29 2.57711 -0.00000 -0.00001 0.00003 0.00002 2.57713 R30 2.03927 -0.00000 -0.00000 0.00003 0.00003 2.03930 R31 2.78287 -0.00000 -0.00001 -0.00003 -0.00004 2.78283 R32 2.71119 0.00000 0.00001 0.00004 0.00005 2.71125 R33 2.64195 -0.00000 -0.00000 -0.00005 -0.00005 2.64190 R34 2.64076 0.00000 0.00000 -0.00004 -0.00004 2.64072 R35 2.61441 -0.00000 0.00000 -0.00004 -0.00004 2.61437 R36 2.04903 0.00000 -0.00000 0.00001 0.00001 2.04904 R37 2.64086 0.00000 0.00000 -0.00000 0.00000 2.64086 R38 2.04821 0.00000 0.00000 0.00000 0.00001 2.04822 R39 2.63930 -0.00000 -0.00000 -0.00001 -0.00002 2.63928 R40 2.61617 -0.00000 -0.00000 0.00003 0.00003 2.61619 R41 2.04823 0.00000 0.00000 0.00002 0.00002 2.04826 R42 2.04644 0.00000 0.00000 -0.00001 -0.00001 2.04643 R43 2.62957 0.00000 0.00001 0.00003 0.00004 2.62961 R44 2.63054 0.00000 0.00000 0.00003 0.00004 2.63057 R45 2.61577 0.00000 0.00000 0.00001 0.00001 2.61578 R46 2.04317 0.00000 0.00000 0.00002 0.00003 2.04320 R47 2.61484 0.00000 0.00001 -0.00004 -0.00004 2.61480 R48 2.62515 0.00000 0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 -0.00002 -0.00002 2.04652 R50 2.61110 0.00000 0.00000 0.00001 0.00001 2.61111 R51 2.04715 -0.00000 -0.00000 -0.00002 -0.00002 2.04713 A1 1.55983 0.00000 0.00000 -0.00003 -0.00003 1.55981 A2 1.87128 0.00000 0.00001 0.00002 0.00003 1.87131 A3 1.91139 -0.00000 -0.00000 -0.00002 -0.00002 1.91137 A4 2.10248 0.00000 0.00000 0.00001 0.00001 2.10249 A5 2.26615 0.00000 0.00000 0.00002 0.00002 2.26618 A6 1.78736 0.00000 0.00000 0.00003 0.00003 1.78738 A7 1.78766 0.00000 0.00000 0.00007 0.00007 1.78774 A8 1.96260 0.00000 0.00000 0.00003 0.00004 1.96263 A9 2.00995 -0.00000 -0.00000 -0.00005 -0.00005 2.00990 A10 2.12365 0.00000 0.00000 0.00002 0.00002 2.12367 A11 2.14956 0.00000 0.00000 0.00003 0.00003 2.14959 A12 1.92835 0.00000 0.00000 -0.00003 -0.00003 1.92832 A13 2.14303 -0.00000 -0.00001 -0.00001 -0.00001 2.14302 A14 2.21180 -0.00000 0.00000 0.00004 0.00004 2.21184 A15 1.95291 0.00000 0.00000 0.00002 0.00002 1.95293 A16 1.91092 0.00000 0.00001 0.00004 0.00005 1.91097 A17 1.85399 -0.00000 -0.00001 -0.00001 -0.00001 1.85397 A18 1.92479 -0.00000 0.00001 -0.00002 -0.00002 1.92477 A19 1.91806 -0.00000 -0.00001 0.00002 0.00001 1.91807 A20 1.90136 -0.00000 -0.00001 -0.00004 -0.00005 1.90131 A21 1.91807 -0.00000 -0.00001 0.00004 0.00004 1.91811 A22 1.92543 0.00000 -0.00000 -0.00002 -0.00003 1.92540 A23 1.86601 0.00000 0.00000 0.00001 0.00002 1.86603 A24 1.91940 -0.00000 0.00000 0.00001 0.00001 1.91942 A25 1.90636 0.00000 0.00001 -0.00002 -0.00001 1.90635 A26 1.92783 -0.00000 -0.00001 -0.00002 -0.00003 1.92780 A27 1.93837 -0.00000 0.00001 -0.00000 0.00000 1.93838 A28 1.92829 -0.00000 -0.00000 -0.00011 -0.00011 1.92818 A29 1.88523 0.00000 0.00000 0.00005 0.00005 1.88528 A30 1.91050 0.00000 0.00001 0.00005 0.00006 1.91056 A31 1.90815 -0.00000 -0.00000 0.00004 0.00003 1.90819 A32 1.89249 -0.00000 -0.00001 -0.00003 -0.00004 1.89245 A33 1.91398 0.00000 0.00000 0.00002 0.00002 1.91401 A34 1.93146 -0.00000 -0.00001 -0.00000 -0.00001 1.93145 A35 1.92999 0.00000 0.00000 -0.00000 -0.00000 1.92999 A36 1.90149 0.00000 0.00000 0.00001 0.00001 1.90150 A37 1.89358 -0.00000 -0.00000 -0.00003 -0.00003 1.89355 A38 1.89262 0.00000 0.00000 0.00000 0.00001 1.89263 A39 1.98377 -0.00000 -0.00001 -0.00001 -0.00002 1.98375 A40 2.13780 0.00000 0.00000 -0.00006 -0.00005 2.13774 A41 2.16148 0.00000 0.00000 0.00007 0.00008 2.16156 A42 1.92862 -0.00000 -0.00000 -0.00001 -0.00001 1.92861 A43 2.11515 -0.00000 -0.00001 -0.00006 -0.00007 2.11507 A44 2.23917 0.00000 0.00001 0.00008 0.00008 2.23926 A45 1.98988 0.00000 -0.00000 0.00001 0.00001 1.98989 A46 2.08303 -0.00000 -0.00000 0.00006 0.00006 2.08308 A47 2.21022 0.00000 0.00001 -0.00008 -0.00007 2.21015 A48 2.11537 -0.00000 0.00000 -0.00002 -0.00002 2.11535 A49 2.09193 -0.00000 0.00000 0.00003 0.00003 2.09196 A50 2.07589 0.00000 -0.00000 -0.00000 -0.00001 2.07588 A51 2.10804 -0.00000 0.00000 0.00002 0.00002 2.10806 A52 2.09622 0.00000 0.00000 0.00002 0.00003 2.09624 A53 2.07874 -0.00000 -0.00000 -0.00005 -0.00005 2.07869 A54 2.09142 0.00000 -0.00000 -0.00000 -0.00000 2.09142 A55 2.10213 -0.00000 -0.00000 0.00003 0.00003 2.10216 A56 2.08959 0.00000 0.00000 -0.00003 -0.00003 2.08956 A57 2.09402 -0.00000 -0.00000 -0.00003 -0.00003 2.09399 A58 2.09750 0.00000 0.00000 0.00004 0.00004 2.09754 A59 2.09166 0.00000 0.00000 -0.00001 -0.00001 2.09165 A60 2.09290 -0.00000 -0.00000 -0.00001 -0.00001 2.09289 A61 2.08973 0.00000 0.00000 -0.00001 -0.00001 2.08972 A62 2.10055 -0.00000 -0.00000 0.00002 0.00002 2.10057 A63 2.10640 0.00000 0.00000 0.00000 0.00001 2.10640 A64 2.08099 0.00000 0.00000 0.00004 0.00004 2.08103 A65 2.09578 -0.00000 -0.00000 -0.00004 -0.00004 2.09574 A66 2.10507 0.00000 0.00001 0.00002 0.00003 2.10510 A67 2.13235 -0.00000 -0.00001 -0.00001 -0.00002 2.13233 A68 2.04530 -0.00000 -0.00000 -0.00001 -0.00001 2.04530 A69 2.09118 -0.00000 -0.00000 -0.00000 -0.00000 2.09118 A70 2.09000 0.00000 0.00000 -0.00002 -0.00002 2.08999 A71 2.10195 -0.00000 -0.00000 0.00002 0.00002 2.10196 A72 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 A73 2.07411 -0.00000 -0.00000 -0.00000 -0.00000 2.07410 A74 2.13734 0.00000 0.00000 -0.00000 0.00000 2.13734 A75 2.06441 0.00000 0.00000 0.00002 0.00002 2.06442 A76 2.09257 0.00000 -0.00000 -0.00001 -0.00001 2.09256 A77 2.12621 -0.00000 -0.00000 -0.00001 -0.00001 2.12620 A78 2.07805 -0.00000 -0.00000 0.00001 0.00001 2.07806 A79 2.12718 0.00000 0.00000 0.00003 0.00003 2.12721 A80 2.07795 -0.00000 -0.00000 -0.00004 -0.00004 2.07791 A81 2.07980 -0.00000 -0.00000 -0.00002 -0.00002 2.07978 A82 2.05327 -0.00000 -0.00000 0.00004 0.00004 2.05331 A83 2.15008 0.00000 0.00001 -0.00002 -0.00001 2.15007 A84 3.13949 0.00000 0.00001 0.00012 0.00013 3.13962 A85 3.14451 0.00000 0.00002 -0.00019 -0.00017 3.14434 D1 -0.00089 0.00000 0.00001 -0.00017 -0.00016 -0.00105 D2 3.12335 -0.00000 -0.00001 0.00026 0.00025 3.12359 D3 0.00788 -0.00000 -0.00002 0.00015 0.00013 0.00800 D4 -3.11154 -0.00000 -0.00003 -0.00008 -0.00011 -3.11165 D5 1.15831 -0.00000 -0.00003 -0.00010 -0.00013 1.15819 D6 -0.96098 -0.00000 -0.00003 -0.00012 -0.00015 -0.96113 D7 -3.05785 0.00000 -0.00001 -0.00010 -0.00011 -3.05796 D8 0.00895 0.00000 0.00002 0.00004 0.00006 0.00901 D9 3.07329 0.00000 0.00005 0.00016 0.00021 3.07350 D10 -0.01110 -0.00000 -0.00001 -0.00001 -0.00003 -0.01113 D11 3.13159 -0.00000 -0.00004 0.00006 0.00001 3.13161 D12 -3.06595 -0.00000 -0.00005 -0.00014 -0.00019 -3.06614 D13 0.07674 -0.00000 -0.00008 -0.00007 -0.00015 0.07659 D14 -1.59050 0.00000 -0.00002 -0.00001 -0.00003 -1.59053 D15 2.55324 -0.00000 -0.00004 -0.00002 -0.00006 2.55318 D16 0.50268 0.00000 -0.00003 0.00002 -0.00001 0.50267 D17 1.45622 0.00000 0.00002 0.00012 0.00014 1.45636 D18 -0.68323 -0.00000 0.00000 0.00012 0.00012 -0.68311 D19 -2.73379 -0.00000 0.00001 0.00015 0.00016 -2.73363 D20 -0.00427 -0.00000 -0.00002 -0.00006 -0.00008 -0.00435 D21 3.13071 0.00000 0.00002 0.00003 0.00005 3.13076 D22 -0.00209 0.00000 0.00001 0.00006 0.00007 -0.00202 D23 -3.13696 -0.00000 -0.00003 -0.00004 -0.00006 -3.13703 D24 0.00780 0.00000 0.00000 -0.00002 -0.00002 0.00778 D25 -3.13494 0.00000 0.00003 -0.00010 -0.00006 -3.13500 D26 -0.00636 0.00000 0.00000 0.00015 0.00015 -0.00621 D27 -3.13033 0.00000 0.00003 -0.00029 -0.00026 -3.13059 D28 0.01279 -0.00000 -0.00002 -0.00003 -0.00005 0.01274 D29 -3.13989 -0.00000 0.00000 -0.00009 -0.00009 -3.13998 D30 0.88830 -0.00000 -0.00001 -0.00037 -0.00038 0.88792 D31 3.01120 -0.00000 -0.00002 -0.00037 -0.00038 3.01081 D32 -1.15366 -0.00000 -0.00002 -0.00040 -0.00042 -1.15407 D33 3.01984 0.00000 0.00001 -0.00033 -0.00032 3.01952 D34 -1.14045 0.00000 0.00000 -0.00032 -0.00032 -1.14078 D35 0.97788 -0.00000 0.00000 -0.00035 -0.00035 0.97753 D36 -1.16692 0.00000 -0.00000 -0.00039 -0.00039 -1.16731 D37 0.95597 0.00000 -0.00001 -0.00038 -0.00039 0.95558 D38 3.07430 -0.00000 -0.00001 -0.00041 -0.00042 3.07388 D39 -1.01743 -0.00000 -0.00000 0.00003 0.00002 -1.01741 D40 1.10608 0.00000 0.00001 0.00002 0.00003 1.10611 D41 -3.10976 -0.00000 -0.00000 -0.00005 -0.00005 -3.10981 D42 -3.13593 0.00000 0.00001 -0.00002 -0.00001 -3.13594 D43 -1.01242 0.00000 0.00002 -0.00002 -0.00000 -1.01243 D44 1.05492 0.00000 0.00001 -0.00010 -0.00009 1.05484 D45 1.04181 -0.00000 -0.00000 0.00001 0.00001 1.04182 D46 -3.11786 0.00000 0.00001 0.00001 0.00002 -3.11785 D47 -1.05052 -0.00000 -0.00000 -0.00006 -0.00007 -1.05058 D48 -0.03146 -0.00000 0.00001 -0.00011 -0.00010 -0.03157 D49 -3.13953 -0.00000 -0.00001 -0.00016 -0.00017 -3.13970 D50 2.04318 0.00000 0.00001 -0.00007 -0.00006 2.04312 D51 -1.06489 0.00000 -0.00000 -0.00011 -0.00012 -1.06501 D52 -2.12680 0.00000 0.00001 -0.00008 -0.00006 -2.12686 D53 1.04832 0.00000 0.00000 -0.00013 -0.00013 1.04819 D54 0.99087 0.00000 0.00004 0.00013 0.00016 0.99103 D55 3.08906 0.00000 0.00004 0.00015 0.00019 3.08925 D56 -1.09660 0.00000 0.00004 0.00015 0.00019 -1.09641 D57 -1.14300 0.00000 0.00003 0.00023 0.00026 -1.14274 D58 0.95519 0.00000 0.00003 0.00025 0.00028 0.95547 D59 3.05272 0.00000 0.00003 0.00025 0.00028 3.05300 D60 3.06950 0.00000 0.00004 0.00021 0.00025 3.06975 D61 -1.11550 0.00000 0.00004 0.00023 0.00027 -1.11522 D62 0.98203 0.00000 0.00004 0.00023 0.00028 0.98231 D63 2.39216 0.00000 0.00003 -0.00031 -0.00029 2.39188 D64 -0.76857 -0.00000 -0.00000 0.00016 0.00016 -0.76841 D65 -1.75114 0.00000 0.00004 -0.00035 -0.00031 -1.75145 D66 1.37132 -0.00000 0.00001 0.00013 0.00014 1.37146 D67 0.32925 0.00000 0.00003 -0.00029 -0.00026 0.32899 D68 -2.83148 -0.00000 0.00001 0.00019 0.00019 -2.83129 D69 -0.01319 0.00000 0.00003 -0.00010 -0.00007 -0.01326 D70 3.14046 0.00000 0.00000 -0.00004 -0.00003 3.14042 D71 3.10424 0.00000 0.00003 0.00015 0.00018 3.10442 D72 -0.02530 0.00000 0.00001 0.00021 0.00022 -0.02508 D73 2.85362 -0.00000 0.00005 -0.00042 -0.00036 2.85325 D74 -0.28894 -0.00000 0.00006 -0.00036 -0.00030 -0.28924 D75 -0.30060 0.00000 0.00008 -0.00048 -0.00041 -0.30101 D76 2.84002 0.00000 0.00008 -0.00043 -0.00034 2.83968 D77 3.12811 -0.00000 0.00000 -0.00007 -0.00007 3.12804 D78 -0.03433 0.00000 0.00001 -0.00017 -0.00016 -0.03450 D79 -0.01253 -0.00000 -0.00000 -0.00013 -0.00013 -0.01266 D80 3.10822 -0.00000 -0.00000 -0.00023 -0.00023 3.10799 D81 -3.13128 -0.00000 -0.00001 0.00008 0.00007 -3.13121 D82 0.00515 -0.00000 -0.00000 0.00011 0.00010 0.00525 D83 0.00936 -0.00000 -0.00000 0.00013 0.00013 0.00950 D84 -3.13739 0.00000 0.00000 0.00016 0.00016 -3.13723 D85 0.00666 0.00000 0.00000 0.00004 0.00005 0.00671 D86 3.13845 0.00000 -0.00000 -0.00015 -0.00015 3.13830 D87 -3.11429 0.00000 0.00000 0.00014 0.00014 -3.11415 D88 0.01750 -0.00000 -0.00001 -0.00005 -0.00006 0.01744 D89 3.14110 0.00000 0.00001 -0.00010 -0.00008 3.14102 D90 0.00250 0.00000 0.00000 0.00003 0.00003 0.00254 D91 0.00924 0.00000 0.00002 0.00010 0.00012 0.00935 D92 -3.12936 0.00000 0.00001 0.00023 0.00023 -3.12913 D93 3.13898 -0.00000 -0.00002 0.00011 0.00009 3.13906 D94 -0.00105 -0.00000 -0.00001 0.00008 0.00007 -0.00098 D95 -0.00562 -0.00000 -0.00001 -0.00002 -0.00003 -0.00565 D96 3.13754 0.00000 0.00001 -0.00006 -0.00005 3.13749 D97 -0.00039 0.00000 0.00001 -0.00006 -0.00005 -0.00044 D98 -3.13678 0.00000 0.00000 -0.00009 -0.00008 -3.13686 D99 3.13963 -0.00000 -0.00001 -0.00003 -0.00004 3.13959 D100 0.00324 -0.00000 -0.00001 -0.00006 -0.00007 0.00317 D101 -3.11103 0.00000 -0.00001 -0.00002 -0.00003 -3.11106 D102 0.01926 -0.00000 -0.00002 -0.00010 -0.00012 0.01914 D103 -0.00133 0.00000 0.00001 0.00002 0.00003 -0.00130 D104 3.12896 -0.00000 -0.00000 -0.00005 -0.00006 3.12890 D105 -0.02430 0.00000 0.00006 -0.00003 0.00002 -0.02428 D106 3.10847 -0.00000 0.00000 0.00008 0.00008 3.10855 D107 -3.13346 0.00000 0.00004 -0.00008 -0.00004 -3.13350 D108 -0.00069 -0.00000 -0.00001 0.00003 0.00002 -0.00067 D109 -3.14078 -0.00000 -0.00000 -0.00000 -0.00001 -3.14079 D110 0.00246 0.00000 -0.00000 -0.00003 -0.00003 0.00243 D111 0.01219 0.00000 0.00001 0.00008 0.00008 0.01228 D112 -3.12775 0.00000 0.00001 0.00005 0.00006 -3.12769 D113 -3.14142 -0.00000 -0.00000 -0.00005 -0.00005 -3.14147 D114 -0.00177 -0.00000 -0.00000 -0.00006 -0.00006 -0.00183 D115 -0.00148 -0.00000 -0.00001 -0.00002 -0.00003 -0.00151 D116 3.13817 -0.00000 -0.00001 -0.00003 -0.00004 3.13813 D117 -0.00055 0.00000 0.00000 0.00008 0.00008 -0.00047 D118 3.14123 -0.00000 0.00000 0.00001 0.00001 3.14124 D119 -3.14016 0.00000 0.00000 0.00009 0.00009 -3.14007 D120 0.00162 -0.00000 0.00000 0.00002 0.00002 0.00164 D121 3.13455 -0.00000 -0.00005 0.00003 -0.00002 3.13453 D122 0.00165 0.00000 0.00000 -0.00008 -0.00008 0.00157 D123 -0.00723 -0.00000 -0.00004 0.00009 0.00005 -0.00718 D124 -3.14012 0.00000 0.00001 -0.00002 -0.00001 -3.14014 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.003183 0.000006 NO RMS Displacement 0.000593 0.000004 NO Predicted change in Energy=-1.511318D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003694 7.875876 6.630518 2 9 0 -2.037423 10.798214 2.859611 3 9 0 2.342498 9.517982 -0.057405 4 8 0 1.068453 8.393976 4.422237 5 7 0 1.132092 11.115837 5.113087 6 7 0 2.110838 10.809371 5.993432 7 7 0 2.806161 12.409880 4.558320 8 7 0 -0.505451 7.375181 6.474655 9 7 0 3.789966 4.383774 12.018398 10 6 0 3.087425 11.611461 5.621550 11 6 0 1.571635 12.064760 4.263871 12 6 0 -0.112963 10.386683 5.120346 13 6 0 -0.073949 9.166155 4.164346 14 6 0 -1.363215 8.304497 4.346573 15 6 0 -1.346745 7.084711 3.417266 16 6 0 -1.492424 7.845798 5.773937 17 6 0 -2.215574 7.206050 8.006157 18 6 0 -0.890030 7.012930 7.750272 19 6 0 3.003200 4.832616 11.299136 20 6 0 0.112543 6.461331 8.677183 21 6 0 -0.129114 6.400243 10.052817 22 6 0 0.812415 5.865658 10.914048 23 6 0 2.024248 5.387002 10.408765 24 6 0 2.280146 5.453428 9.037371 25 6 0 1.330378 5.986709 8.182855 26 6 0 0.038788 9.658079 2.727275 27 6 0 1.155231 9.346726 1.957227 28 6 0 1.257385 9.832659 0.665145 29 6 0 0.283280 10.631649 0.093011 30 6 0 -0.835780 10.950587 0.851807 31 6 0 -0.934742 10.461488 2.140294 32 1 0 4.036406 11.627296 6.137885 33 1 0 0.962665 12.462257 3.464592 34 1 0 0.964584 8.014098 5.312739 35 1 0 -2.224954 8.930802 4.105833 36 1 0 -2.763479 6.975155 8.906740 37 1 0 -1.054540 6.791653 10.460372 38 1 0 0.620609 5.823793 11.979990 39 1 0 3.222209 5.085153 8.647868 40 1 0 1.524238 6.035480 7.118540 41 1 0 1.942359 8.735259 2.376222 42 1 0 0.407363 10.991747 -0.920775 43 1 0 -1.633187 11.571753 0.462163 44 1 0 -0.928366 11.056345 4.845259 45 1 0 -0.262567 10.049974 6.145620 46 1 0 -0.449105 6.493523 3.603401 47 1 0 -2.225324 6.458646 3.587455 48 1 0 -1.343852 7.398762 2.371954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867594 0.000000 3 F 8.718177 5.415874 0.000000 4 O 4.661257 4.227130 4.791010 0.000000 5 N 5.468515 3.901904 5.545468 2.808887 0.000000 6 N 5.930405 5.198944 6.191444 3.064205 1.351619 7 N 7.655429 5.379905 5.466533 4.377856 2.187423 8 N 2.552686 5.208899 7.441117 2.779845 4.304407 9 N 9.347611 12.609000 13.201526 9.010550 10.003413 10 C 7.216255 5.878243 6.098205 3.983316 2.080266 11 C 6.639382 4.074479 5.074814 3.708494 1.347153 12 C 4.115956 2.997303 5.795950 2.419500 1.442872 13 C 4.041068 2.867260 4.877108 1.402801 2.481109 14 C 2.844520 2.980644 5.882166 2.434490 3.836369 15 C 3.700867 3.818131 5.621802 2.925291 5.026969 16 C 1.737404 4.184146 7.176864 2.947148 4.244756 17 C 1.721099 6.278719 9.546837 5.004047 5.904503 18 C 2.542852 6.289948 8.813873 4.101069 5.279921 19 C 8.193912 11.498774 12.302853 7.982372 9.013717 20 C 3.987569 7.568028 9.518868 4.770058 5.950352 21 C 4.706680 8.644420 10.864886 6.092009 6.944666 22 C 6.078839 9.865376 11.664194 6.971482 7.830563 23 C 6.763863 10.137461 11.256421 6.767123 7.852369 24 C 6.291276 9.239743 9.961899 5.604862 6.984333 25 C 4.976231 7.926511 9.021982 4.472783 5.980865 26 C 5.260062 2.372356 3.616787 2.351821 3.002077 27 C 6.426484 3.621347 2.344713 2.644151 3.617975 28 C 7.587587 4.074769 1.341108 4.027561 4.631029 29 C 7.819047 3.614898 2.345903 4.936181 5.114302 30 C 6.895448 2.344876 3.602843 4.786474 4.696630 31 C 5.579253 1.358936 4.057141 3.673508 3.679330 32 H 7.992424 6.951679 6.760189 4.712382 3.121993 33 H 6.840320 3.483614 4.793450 4.180811 2.135202 34 H 4.183644 4.772964 5.744456 0.973700 3.112668 35 H 2.844879 2.252879 6.207975 3.351839 4.130217 36 H 2.459713 7.191016 10.625106 6.066921 6.834656 37 H 4.431988 8.648130 11.384041 6.598001 7.216189 38 H 6.779636 10.723400 12.708690 7.995376 8.684566 39 H 7.114752 9.685386 9.808448 5.782987 7.296055 40 H 4.911964 7.314885 8.018202 3.611135 5.475915 41 H 6.580350 4.508671 2.587530 2.250858 3.716734 42 H 8.852457 4.506191 2.581112 5.977728 6.078497 43 H 7.320273 2.551377 4.504887 5.751461 5.430075 44 H 4.196370 2.288981 6.091078 3.354764 2.078643 45 H 3.532082 3.808915 6.748845 2.735689 2.036482 46 H 4.195266 4.648262 5.508349 2.566164 5.113230 47 H 3.445960 4.404193 6.596176 3.910414 5.940473 48 H 4.595442 3.503588 4.897148 3.318634 5.240301 6 7 8 9 10 6 N 0.000000 7 N 2.259347 0.000000 8 N 4.343985 6.323551 0.000000 9 N 8.967050 11.001773 7.624448 0.000000 10 C 1.317333 1.359058 5.619841 9.677432 0.000000 11 C 2.204115 1.315243 5.585159 11.137829 2.084801 12 C 2.426157 3.595898 3.325258 9.942379 3.463203 13 C 3.289226 4.355685 2.954879 9.974324 4.254086 14 C 4.588636 5.855143 2.475504 10.039135 5.689444 15 C 5.697772 6.848800 3.184302 10.375950 6.709114 16 C 4.670593 6.386423 1.298692 8.881585 5.931143 17 C 5.979367 8.011570 2.301874 7.754342 7.294916 18 C 5.148268 7.278561 1.380698 6.857968 6.441902 19 C 8.041666 10.143586 6.484665 1.156632 8.842783 20 C 5.486452 7.720482 2.463365 5.385480 6.686603 21 C 6.398156 8.655695 3.727650 4.825851 7.559037 22 C 7.094975 9.337941 4.870692 3.504480 8.136367 23 C 6.993193 9.173871 5.082269 2.591359 7.924119 24 C 6.162820 8.290404 4.245021 3.508595 7.088082 25 C 5.353574 7.521456 2.866369 4.830152 6.425366 26 C 4.035672 4.310856 4.421615 11.323189 4.635377 27 C 4.398121 4.344441 5.201154 11.523883 4.721193 28 C 5.483884 4.919104 6.549595 12.845259 5.574866 29 C 6.179525 5.428261 7.207778 13.912141 6.275987 30 C 5.927800 5.397361 6.671511 13.755483 6.211179 31 C 4.923744 4.861834 5.338190 12.523514 5.442372 32 H 2.097064 2.149643 6.230759 9.333262 1.080470 33 H 3.231929 2.144169 6.090499 12.100542 3.144984 34 H 3.096901 4.825293 1.979713 8.131906 4.188418 35 H 5.088334 6.133583 3.314809 10.929932 6.140416 36 H 6.851828 8.914363 3.342716 7.703590 8.156034 37 H 6.790819 9.016856 4.065457 5.629792 7.987529 38 H 7.931938 10.160431 5.829539 3.481372 8.944945 39 H 6.406860 8.399352 4.884929 3.489234 7.195100 40 H 4.939636 6.987919 2.515756 5.645375 5.981312 41 H 4.173072 4.360108 4.963742 10.738744 4.485072 42 H 7.123296 6.147017 8.282824 14.917423 7.097098 43 H 6.722640 6.098260 7.418427 14.650058 6.993213 44 H 3.258229 3.982597 4.047809 10.873812 4.127634 45 H 2.496577 4.183989 2.705878 9.111441 3.733007 46 H 5.558066 6.819963 3.004096 9.655720 6.540127 47 H 6.596957 7.853382 3.483379 10.562652 7.675569 48 H 6.056587 6.863972 4.187557 11.335790 6.924084 11 12 13 14 15 11 C 0.000000 12 C 2.527323 0.000000 13 C 3.334631 1.550853 0.000000 14 C 4.770719 2.548991 1.561367 0.000000 15 C 5.833916 3.914808 2.551578 1.533545 0.000000 16 C 5.428480 2.964151 2.519166 1.504815 2.480801 17 C 7.207962 4.781768 4.815401 3.914800 4.671992 18 C 6.613303 4.347707 4.261600 3.671133 4.357601 19 C 10.190595 8.873307 8.896833 8.913903 9.279969 20 C 7.280432 5.301918 5.264651 4.932474 5.494075 21 C 8.275941 6.342021 6.505951 6.140880 6.780978 22 C 9.123055 7.406955 7.565540 7.335736 7.896189 23 C 9.086090 7.584976 7.594551 7.532387 7.945242 24 C 8.185231 6.738476 6.562962 6.588342 6.884839 25 C 7.235976 5.551753 5.313137 5.229210 5.575252 26 C 3.240811 2.506128 1.523113 2.533757 3.003001 27 C 3.589110 3.563025 2.532758 3.624608 3.675365 28 C 4.246393 4.693997 3.802773 4.770297 4.680479 29 C 4.594534 5.048873 4.341780 5.120486 5.127224 30 C 4.321945 4.365876 3.838945 4.415130 4.667725 31 C 3.655405 3.092188 2.552575 3.115103 3.633597 32 H 3.127043 4.448794 5.181417 6.588300 7.550838 33 H 1.080599 2.864699 3.525409 4.845057 5.852659 34 H 4.228061 2.612907 1.929921 2.537017 3.130307 35 H 4.925521 2.758502 2.164634 1.092158 2.157181 36 H 8.139627 5.744610 5.875743 4.952072 5.670403 37 H 8.549800 6.505897 6.799983 6.305753 7.055254 38 H 9.969584 8.271204 8.528662 8.267920 8.875846 39 H 8.405876 7.188394 6.900812 7.063386 7.227224 40 H 6.671102 5.060254 4.591578 4.601046 4.800298 41 H 3.845287 3.805491 2.729204 3.872293 3.824433 42 H 5.421018 6.093602 5.424288 6.172618 6.095935 43 H 4.996691 5.041243 4.682337 5.082960 5.380356 44 H 2.757701 1.090413 2.183229 2.830274 4.241236 45 H 3.311290 1.089469 2.177651 2.737643 4.172787 46 H 5.963077 4.191754 2.756513 2.160445 1.090828 47 H 6.804627 4.716068 3.505970 2.174088 1.092164 48 H 5.818157 4.242219 2.819398 2.172522 1.091473 16 17 18 19 20 16 C 0.000000 17 C 2.432084 0.000000 18 C 2.227655 1.363759 0.000000 19 C 7.734192 6.611543 5.701355 0.000000 20 C 3.594649 2.534760 1.472609 4.228859 0.000000 21 C 4.717739 3.031742 2.501218 3.717816 1.398034 22 C 5.971095 4.406948 3.771476 2.452552 2.418308 23 C 6.316193 5.201687 4.266643 1.434730 2.794132 24 C 5.532243 4.934226 3.760145 2.454342 2.417459 25 C 4.150579 3.753903 2.484043 3.720413 1.397408 26 C 3.861492 6.241891 5.752393 10.273735 6.754706 27 C 4.881612 7.248060 6.571839 10.538664 7.387186 28 C 6.132603 8.535279 7.922203 11.879817 8.767512 29 C 6.571683 8.977577 8.550172 12.907517 9.545089 30 C 5.856471 8.192076 7.943356 12.700945 9.071342 31 C 4.511785 6.829844 6.585318 11.448841 7.734920 32 H 6.708214 7.881949 6.939881 8.594981 6.966486 33 H 5.715963 7.639027 7.175981 11.124535 7.994056 34 H 2.505577 4.245097 3.222343 7.079175 3.802176 35 H 2.120472 4.264667 4.329225 9.791441 5.697317 36 H 3.491140 1.079149 2.201966 6.600653 2.930565 37 H 4.823447 2.746433 2.724090 4.583296 2.156608 38 H 6.860649 5.074043 4.646137 2.668845 3.401928 39 H 6.173200 5.871923 4.629526 2.672257 3.400698 40 H 3.766359 4.017996 2.680147 4.594735 2.145601 41 H 4.912569 7.164011 6.314211 9.796652 6.944140 42 H 7.637104 10.044970 9.628150 13.928370 10.617551 43 H 6.489799 8.735581 8.628539 13.577629 9.831100 44 H 3.389427 5.145188 4.978933 9.790022 6.072997 45 H 2.551292 3.919661 3.491741 8.027751 4.407707 46 H 2.761953 4.797120 4.202468 8.596590 5.104875 47 H 2.691104 4.481477 4.406732 9.457879 5.600979 48 H 3.434444 5.704497 5.411204 10.255562 6.538791 21 22 23 24 25 21 C 0.000000 22 C 1.383465 0.000000 23 C 2.406309 1.397485 0.000000 24 C 2.780670 2.417869 1.396646 0.000000 25 C 2.407880 2.782509 2.407443 1.384430 0.000000 26 C 8.019056 9.055618 9.010519 7.906964 6.701531 27 C 8.710332 9.615612 9.373532 8.157919 7.076640 28 C 10.091196 10.998869 10.737322 9.503571 8.444680 29 C 10.829248 11.835942 11.702653 10.526302 9.387090 30 C 10.289003 11.393934 11.422289 10.340754 9.114636 31 C 8.930329 10.057484 10.142665 9.109656 7.852831 32 H 7.745988 8.148762 7.824990 7.043303 6.581847 33 H 9.019129 9.951487 9.970342 9.050707 8.020594 34 H 5.125333 6.001134 5.830437 4.707506 3.532941 35 H 6.794328 8.060552 8.386965 7.530479 6.158747 36 H 2.929829 4.248209 5.263139 5.269807 4.273254 37 H 1.084304 2.132793 3.384471 3.864701 3.394533 38 H 2.146712 1.083870 2.151682 3.398565 3.866335 39 H 3.864545 3.398804 2.151042 1.083891 2.146640 40 H 3.387714 3.865413 3.390592 2.142917 1.082925 41 H 8.286942 9.077767 8.702831 7.433398 6.453373 42 H 11.907537 12.903639 12.743075 11.547509 10.429690 43 H 10.999427 12.156578 12.270406 11.237538 9.979204 44 H 7.031127 8.173356 8.474195 7.698119 6.476317 45 H 5.348320 6.434438 6.719169 5.996320 4.816422 46 H 6.458023 7.445214 7.324947 6.169168 4.939111 47 H 6.796942 7.953519 8.107870 7.142220 5.829532 48 H 7.840172 8.942442 8.943244 7.832335 6.550723 26 27 28 29 30 26 C 0.000000 27 C 1.391531 0.000000 28 C 2.401632 1.384212 0.000000 29 C 2.819036 2.426238 1.383692 0.000000 30 C 2.439841 2.785399 2.380325 1.389168 0.000000 31 C 1.392039 2.375751 2.716047 2.388284 1.381741 32 H 5.611686 5.565974 6.394885 7.184550 7.220717 33 H 3.043123 3.466377 3.852084 3.896184 3.513716 34 H 3.200687 3.615482 4.999303 5.878888 5.635973 35 H 2.748433 4.026804 4.977788 5.028605 4.074067 36 H 7.296340 8.323242 9.605028 10.016712 9.187058 37 H 8.319409 9.149588 10.513762 11.136315 10.472302 38 H 10.032597 10.637323 12.020907 12.826907 12.338620 39 H 8.130144 8.197444 9.493325 10.610679 10.566416 40 H 5.883281 6.143262 7.492402 8.486626 8.306618 41 H 2.144392 1.081213 2.145056 3.400279 3.866468 42 H 3.901639 3.398279 2.140366 1.082972 2.165444 43 H 3.404171 3.867976 3.379505 2.166314 1.083295 44 H 2.715951 3.950304 4.873219 4.922633 3.995925 45 H 3.453908 4.477426 5.691493 6.104947 5.400383 46 H 3.319647 3.663953 4.763958 5.475703 5.252257 47 H 4.012791 4.735694 5.661548 5.993179 5.439865 48 H 2.672539 3.195618 3.950125 4.276997 3.896722 31 32 33 34 35 31 C 0.000000 32 H 6.484763 0.000000 33 H 3.058921 4.158309 0.000000 34 H 4.434137 4.813747 4.816822 0.000000 35 H 2.805529 7.113715 4.800342 3.531306 0.000000 36 H 7.828384 8.691801 8.579593 5.281543 5.211839 37 H 9.094270 8.245306 9.228532 5.662981 6.806320 38 H 10.988492 8.915072 10.802694 7.026235 8.930457 39 H 9.409237 7.054259 9.294813 4.979826 8.067879 40 H 7.100638 6.208146 7.414186 2.736614 5.613888 41 H 3.363516 5.186426 4.004356 3.177932 4.516225 42 H 3.384164 7.962321 4.658563 6.930627 6.036835 43 H 2.129938 8.022542 4.067681 6.552359 4.538848 44 H 2.769609 5.161959 2.731085 3.613456 2.597273 45 H 4.082132 4.579211 3.808965 2.518806 3.043722 46 H 4.256909 7.273173 6.134994 2.689331 3.057189 47 H 4.447766 8.510517 6.798656 3.946081 2.525920 48 H 3.098601 7.810884 5.670350 3.788897 2.475848 36 37 38 39 40 36 H 0.000000 37 H 2.316877 0.000000 38 H 4.714079 2.460104 0.000000 39 H 6.282322 4.948524 4.291497 0.000000 40 H 4.739743 4.288326 4.949247 2.474888 0.000000 41 H 8.239571 8.838127 10.122055 7.368502 5.472952 42 H 11.080041 12.219184 13.899027 11.591814 9.510130 43 H 9.680762 11.097223 13.068243 11.517665 9.215585 44 H 6.043127 7.052164 8.982389 8.206232 6.032591 45 H 4.830410 5.464518 7.258132 6.561582 4.500601 46 H 5.806350 6.890100 8.471131 6.395991 4.057104 47 H 5.371330 6.979873 8.884651 7.561077 5.167867 48 H 6.700613 8.116329 9.932472 8.098691 5.710916 41 42 43 44 45 41 H 0.000000 42 H 4.279970 0.000000 43 H 4.949126 2.532345 0.000000 44 H 4.441244 5.919079 4.469222 0.000000 45 H 4.560541 7.160285 6.041200 1.773981 0.000000 46 H 3.500064 6.437059 6.087515 4.753025 4.375616 47 H 4.900983 6.914057 6.021788 4.939940 4.826414 48 H 3.547594 5.178645 4.598355 4.434837 4.736947 46 47 48 46 H 0.000000 47 H 1.776633 0.000000 48 H 1.771015 1.771512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338081 0.0735434 0.0655852 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1427415418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.1016359153 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= 0.000360 0.000038 -0.000081 Rot= 1.000000 -0.000003 0.000003 -0.000010 Ang= -0.00 deg. B after Tr= 0.000481 0.000038 -0.000101 Rot= 1.000000 -0.000004 0.000004 -0.000012 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827035 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000026226 -0.000020372 -0.000006116 2 9 0.000011166 0.000005354 -0.000010875 3 9 0.000015789 -0.000002444 -0.000007789 4 8 0.000012122 0.000004763 -0.000007607 5 7 0.000033123 0.000016457 -0.000003225 6 7 -0.000007742 0.000010806 -0.000003181 7 7 0.000013040 0.000023683 -0.000010543 8 7 0.000017404 -0.000015222 -0.000022663 9 7 -0.000048433 0.000019471 -0.000035852 10 6 -0.000041884 -0.000024322 -0.000016716 11 6 -0.000001598 -0.000026647 0.000032807 12 6 -0.000008264 -0.000019201 -0.000008980 13 6 -0.000005004 0.000020914 0.000001806 14 6 0.000000459 -0.000015100 0.000031334 15 6 0.000005929 0.000005321 0.000001802 16 6 -0.000037781 0.000037674 -0.000013768 17 6 -0.000005158 0.000021303 -0.000002657 18 6 -0.000033896 -0.000009068 0.000025432 19 6 0.000043261 -0.000011804 0.000018164 20 6 0.000000449 0.000009709 -0.000010316 21 6 -0.000020754 0.000005203 0.000023401 22 6 0.000018501 0.000002607 0.000011112 23 6 0.000004834 -0.000006750 0.000018496 24 6 0.000004134 -0.000000701 -0.000006958 25 6 0.000025265 -0.000014524 0.000001563 26 6 0.000006469 0.000008873 -0.000018500 27 6 -0.000005026 0.000005653 0.000017710 28 6 -0.000000295 -0.000010946 0.000019053 29 6 -0.000013970 0.000008978 -0.000004138 30 6 -0.000003888 0.000004961 0.000017737 31 6 0.000006416 -0.000016424 0.000003891 32 1 0.000003403 0.000001052 0.000003373 33 1 -0.000002300 0.000001549 -0.000007644 34 1 -0.000000238 -0.000003212 0.000010362 35 1 0.000009387 -0.000008092 0.000000155 36 1 0.000011919 -0.000005898 -0.000009009 37 1 -0.000002283 -0.000003956 -0.000006513 38 1 -0.000006189 -0.000004606 -0.000002771 39 1 -0.000007619 0.000004146 0.000000730 40 1 -0.000004077 -0.000001223 -0.000007323 41 1 -0.000006630 0.000001882 -0.000005715 42 1 -0.000000255 0.000001188 -0.000008654 43 1 -0.000002859 0.000003577 -0.000006221 44 1 0.000004408 -0.000000556 -0.000000752 45 1 0.000001557 -0.000002395 0.000001683 46 1 -0.000002190 0.000002904 0.000001049 47 1 -0.000005126 -0.000004816 0.000001380 48 1 -0.000001803 0.000000252 0.000001444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048433 RMS 0.000014518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062738 RMS 0.000008354 Search for a local minimum. Step number 273 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 DE= 4.12D-08 DEPred=-1.51D-09 R=-2.72D+01 Trust test=-2.72D+01 RLast= 1.97D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 1 1 -1 1 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00000 0.00096 0.00177 0.00258 0.00378 Eigenvalues --- 0.00470 0.00543 0.00831 0.00910 0.01149 Eigenvalues --- 0.01180 0.01279 0.01428 0.01512 0.01692 Eigenvalues --- 0.01833 0.01891 0.01926 0.02004 0.02040 Eigenvalues --- 0.02073 0.02162 0.02169 0.02182 0.02217 Eigenvalues --- 0.02279 0.02354 0.02406 0.02605 0.02817 Eigenvalues --- 0.02860 0.03214 0.03377 0.03607 0.03987 Eigenvalues --- 0.04303 0.04549 0.04722 0.05060 0.05310 Eigenvalues --- 0.05387 0.05420 0.05617 0.05800 0.06258 Eigenvalues --- 0.06929 0.07433 0.07788 0.08501 0.09561 Eigenvalues --- 0.11235 0.11760 0.12455 0.13031 0.13459 Eigenvalues --- 0.13669 0.13960 0.14454 0.14762 0.14879 Eigenvalues --- 0.15138 0.15357 0.15641 0.15774 0.16142 Eigenvalues --- 0.16488 0.16932 0.17370 0.17657 0.19087 Eigenvalues --- 0.19095 0.19846 0.20285 0.20764 0.21694 Eigenvalues --- 0.21907 0.22149 0.22166 0.22506 0.22774 Eigenvalues --- 0.23365 0.23465 0.24070 0.24526 0.25586 Eigenvalues --- 0.26615 0.27179 0.27439 0.28529 0.29549 Eigenvalues --- 0.30096 0.30564 0.31366 0.31693 0.32383 Eigenvalues --- 0.32897 0.33566 0.34050 0.34319 0.34552 Eigenvalues --- 0.34892 0.35004 0.35238 0.35467 0.35548 Eigenvalues --- 0.35601 0.35847 0.35953 0.36042 0.36472 Eigenvalues --- 0.36833 0.37160 0.37809 0.38369 0.38754 Eigenvalues --- 0.39481 0.40714 0.41456 0.41770 0.42412 Eigenvalues --- 0.43078 0.44301 0.45051 0.45792 0.46288 Eigenvalues --- 0.46847 0.47719 0.49011 0.49819 0.49989 Eigenvalues --- 0.50610 0.51055 0.52088 0.53436 0.55522 Eigenvalues --- 0.60558 0.63040 1.26595 Eigenvalue 1 is 1.08D-09 Eigenvector: D68 D67 D73 D75 D66 1 -0.24158 -0.23678 -0.23276 -0.22732 -0.22648 D65 D74 D64 D63 D76 1 -0.22167 -0.22053 -0.22005 -0.21525 -0.21508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 273 272 271 270 269 268 267 266 265 264 RFO step: Lambda=-8.57254033D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.04240 1.99806 -1.04045 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00057989 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28322 -0.00002 -0.00008 -0.00002 -0.00011 3.28311 R2 3.25241 -0.00001 -0.00004 -0.00000 -0.00005 3.25236 R3 2.56802 -0.00001 -0.00003 0.00001 -0.00003 2.56799 R4 2.53433 0.00002 0.00003 0.00001 0.00004 2.53436 R5 2.65091 0.00001 0.00004 -0.00001 0.00004 2.65095 R6 1.84003 0.00001 0.00002 -0.00000 0.00002 1.84004 R7 2.55419 -0.00003 -0.00005 0.00000 -0.00005 2.55414 R8 2.54575 -0.00002 -0.00005 0.00000 -0.00005 2.54570 R9 2.72663 -0.00000 0.00003 0.00000 0.00003 2.72666 R10 2.48940 -0.00002 -0.00004 0.00001 -0.00003 2.48937 R11 2.56825 0.00000 0.00002 0.00001 0.00002 2.56827 R12 2.48545 -0.00000 0.00002 -0.00001 0.00002 2.48546 R13 2.45417 0.00001 0.00003 0.00001 0.00004 2.45421 R14 2.60914 0.00002 0.00007 -0.00000 0.00007 2.60921 R15 2.18572 -0.00006 -0.00004 -0.00000 -0.00005 2.18567 R16 2.04179 0.00000 0.00001 0.00000 0.00002 2.04181 R17 2.04204 0.00001 0.00003 -0.00001 0.00001 2.04205 R18 2.93069 -0.00003 -0.00011 0.00001 -0.00010 2.93059 R19 2.06058 -0.00000 -0.00000 -0.00001 -0.00001 2.06057 R20 2.05880 0.00000 0.00001 -0.00000 0.00001 2.05881 R21 2.95056 0.00001 0.00004 -0.00002 0.00002 2.95057 R22 2.87827 0.00001 0.00002 -0.00000 0.00002 2.87829 R23 2.89798 -0.00001 -0.00000 -0.00000 -0.00000 2.89798 R24 2.84369 -0.00002 -0.00010 -0.00000 -0.00010 2.84359 R25 2.06388 -0.00001 -0.00002 -0.00001 -0.00003 2.06385 R26 2.06137 -0.00000 -0.00001 0.00000 -0.00001 2.06136 R27 2.06389 0.00001 0.00002 0.00000 0.00002 2.06391 R28 2.06259 -0.00000 -0.00001 0.00000 -0.00000 2.06258 R29 2.57713 -0.00001 -0.00001 -0.00002 -0.00003 2.57710 R30 2.03930 -0.00001 -0.00003 -0.00001 -0.00003 2.03926 R31 2.78283 0.00001 0.00004 -0.00002 0.00003 2.78285 R32 2.71125 -0.00002 -0.00006 0.00001 -0.00005 2.71120 R33 2.64190 0.00002 0.00005 -0.00000 0.00004 2.64194 R34 2.64072 0.00002 0.00004 0.00000 0.00004 2.64076 R35 2.61437 0.00002 0.00003 0.00000 0.00004 2.61441 R36 2.04904 -0.00000 -0.00001 0.00000 -0.00001 2.04903 R37 2.64086 0.00001 -0.00000 -0.00000 -0.00000 2.64086 R38 2.04822 -0.00000 -0.00001 0.00000 -0.00000 2.04821 R39 2.63928 0.00001 0.00002 -0.00001 0.00001 2.63929 R40 2.61619 -0.00001 -0.00003 -0.00000 -0.00003 2.61616 R41 2.04826 -0.00001 -0.00002 0.00000 -0.00002 2.04823 R42 2.04643 0.00001 0.00001 0.00000 0.00001 2.04644 R43 2.62961 -0.00002 -0.00005 0.00002 -0.00003 2.62958 R44 2.63057 -0.00001 -0.00004 0.00001 -0.00003 2.63055 R45 2.61578 -0.00000 -0.00001 0.00001 -0.00001 2.61578 R46 2.04320 -0.00001 -0.00003 0.00001 -0.00002 2.04317 R47 2.61480 0.00002 0.00003 0.00002 0.00005 2.61484 R48 2.62515 0.00000 -0.00000 0.00001 0.00001 2.62516 R49 2.04652 0.00001 0.00002 -0.00000 0.00002 2.04654 R50 2.61111 -0.00001 -0.00001 0.00001 -0.00001 2.61111 R51 2.04713 0.00001 0.00002 -0.00000 0.00002 2.04715 A1 1.55981 0.00001 0.00002 0.00001 0.00003 1.55983 A2 1.87131 0.00000 -0.00004 0.00003 -0.00002 1.87129 A3 1.91137 0.00001 0.00003 -0.00000 0.00002 1.91140 A4 2.10249 -0.00000 -0.00001 0.00000 -0.00001 2.10248 A5 2.26618 -0.00001 -0.00003 0.00001 -0.00002 2.26616 A6 1.78738 -0.00001 -0.00003 -0.00000 -0.00003 1.78736 A7 1.78774 -0.00003 -0.00007 0.00000 -0.00007 1.78767 A8 1.96263 -0.00001 -0.00004 0.00001 -0.00003 1.96260 A9 2.00990 0.00002 0.00005 -0.00000 0.00005 2.00995 A10 2.12367 -0.00001 -0.00002 0.00000 -0.00002 2.12365 A11 2.14959 -0.00001 -0.00003 0.00000 -0.00003 2.14956 A12 1.92832 0.00001 0.00002 0.00001 0.00003 1.92835 A13 2.14302 -0.00000 0.00002 -0.00001 0.00001 2.14303 A14 2.21184 -0.00001 -0.00004 0.00000 -0.00004 2.21180 A15 1.95293 -0.00002 -0.00002 0.00000 -0.00002 1.95291 A16 1.91097 0.00000 -0.00006 0.00002 -0.00004 1.91093 A17 1.85397 0.00001 0.00002 -0.00001 0.00001 1.85399 A18 1.92477 0.00000 0.00001 0.00002 0.00003 1.92480 A19 1.91807 0.00000 -0.00000 -0.00002 -0.00003 1.91805 A20 1.90131 -0.00000 0.00006 -0.00002 0.00004 1.90135 A21 1.91811 -0.00000 -0.00003 -0.00001 -0.00004 1.91807 A22 1.92540 0.00000 0.00003 -0.00001 0.00002 1.92542 A23 1.86603 -0.00000 -0.00002 0.00001 -0.00001 1.86601 A24 1.91942 0.00000 -0.00001 0.00001 -0.00001 1.91941 A25 1.90635 -0.00001 -0.00000 0.00003 0.00002 1.90637 A26 1.92780 0.00001 0.00004 -0.00002 0.00002 1.92782 A27 1.93838 -0.00000 -0.00001 0.00001 0.00000 1.93838 A28 1.92818 0.00002 0.00011 0.00001 0.00011 1.92829 A29 1.88528 -0.00000 -0.00005 0.00000 -0.00005 1.88523 A30 1.91056 -0.00001 -0.00007 0.00001 -0.00006 1.91050 A31 1.90819 0.00000 -0.00003 -0.00001 -0.00004 1.90815 A32 1.89245 -0.00000 0.00005 -0.00003 0.00003 1.89248 A33 1.91401 -0.00000 -0.00003 0.00000 -0.00002 1.91398 A34 1.93145 0.00000 0.00002 -0.00001 0.00000 1.93145 A35 1.92999 -0.00000 -0.00000 0.00000 0.00000 1.93000 A36 1.90150 0.00000 -0.00001 0.00001 -0.00000 1.90150 A37 1.89355 0.00000 0.00004 -0.00001 0.00003 1.89358 A38 1.89263 -0.00000 -0.00001 0.00001 -0.00000 1.89263 A39 1.98375 -0.00000 0.00002 -0.00001 0.00001 1.98376 A40 2.13774 0.00001 0.00005 0.00001 0.00006 2.13780 A41 2.16156 -0.00001 -0.00008 0.00000 -0.00008 2.16148 A42 1.92861 0.00000 0.00001 -0.00000 0.00001 1.92862 A43 2.11507 0.00001 0.00008 -0.00001 0.00007 2.11514 A44 2.23926 -0.00001 -0.00009 0.00001 -0.00008 2.23917 A45 1.98989 -0.00000 -0.00001 -0.00000 -0.00001 1.98988 A46 2.08308 -0.00001 -0.00005 -0.00002 -0.00007 2.08302 A47 2.21015 0.00001 0.00006 0.00002 0.00008 2.21023 A48 2.11535 0.00001 0.00002 0.00000 0.00002 2.11537 A49 2.09196 -0.00001 -0.00003 -0.00000 -0.00003 2.09193 A50 2.07588 0.00000 0.00001 0.00000 0.00001 2.07589 A51 2.10806 -0.00001 -0.00002 -0.00000 -0.00003 2.10804 A52 2.09624 -0.00000 -0.00003 0.00000 -0.00003 2.09622 A53 2.07869 0.00001 0.00005 0.00000 0.00005 2.07875 A54 2.09142 -0.00000 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0.00012 -0.01253 D80 3.10799 0.00000 0.00022 0.00000 0.00022 3.10821 D81 -3.13121 -0.00000 -0.00006 -0.00002 -0.00008 -3.13129 D82 0.00525 -0.00000 -0.00009 -0.00000 -0.00010 0.00515 D83 0.00950 -0.00000 -0.00012 -0.00001 -0.00014 0.00936 D84 -3.13723 -0.00000 -0.00016 0.00001 -0.00015 -3.13738 D85 0.00671 -0.00000 -0.00005 0.00001 -0.00004 0.00666 D86 3.13830 0.00000 0.00015 0.00000 0.00015 3.13845 D87 -3.11415 -0.00000 -0.00014 0.00000 -0.00013 -3.11428 D88 0.01744 0.00000 0.00006 -0.00000 0.00006 0.01750 D89 3.14102 0.00000 0.00006 0.00003 0.00010 3.14112 D90 0.00254 -0.00000 -0.00004 0.00000 -0.00003 0.00250 D91 0.00935 -0.00000 -0.00013 0.00004 -0.00009 0.00926 D92 -3.12913 -0.00000 -0.00023 0.00001 -0.00022 -3.12935 D93 3.13906 -0.00000 -0.00006 -0.00005 -0.00011 3.13895 D94 -0.00098 -0.00000 -0.00006 -0.00002 -0.00008 -0.00106 D95 -0.00565 0.00000 0.00004 -0.00002 0.00002 -0.00563 D96 3.13749 0.00000 0.00004 0.00001 0.00005 3.13754 D97 -0.00044 0.00000 0.00004 0.00002 0.00006 -0.00038 D98 -3.13686 0.00000 0.00008 0.00000 0.00008 -3.13679 D99 3.13959 0.00000 0.00004 -0.00001 0.00004 3.13962 D100 0.00317 0.00000 0.00008 -0.00002 0.00005 0.00322 D101 -3.11106 -0.00000 0.00003 0.00002 0.00006 -3.11100 D102 0.01914 0.00000 0.00013 -0.00001 0.00012 0.01927 D103 -0.00130 -0.00000 -0.00004 0.00002 -0.00001 -0.00132 D104 3.12890 0.00000 0.00006 -0.00000 0.00006 3.12895 D105 -0.02428 0.00000 -0.00008 0.00009 0.00001 -0.02427 D106 3.10855 -0.00000 -0.00009 -0.00003 -0.00012 3.10844 D107 -3.13350 0.00000 -0.00001 0.00009 0.00008 -3.13342 D108 -0.00067 -0.00000 -0.00001 -0.00003 -0.00005 -0.00071 D109 -3.14079 0.00000 0.00001 -0.00002 -0.00001 -3.14080 D110 0.00243 0.00000 0.00003 -0.00000 0.00002 0.00246 D111 0.01228 -0.00000 -0.00009 0.00001 -0.00008 0.01220 D112 -3.12769 -0.00000 -0.00007 0.00003 -0.00004 -3.12773 D113 -3.14147 0.00000 0.00005 0.00000 0.00005 -3.14142 D114 -0.00183 0.00000 0.00006 -0.00000 0.00006 -0.00177 D115 -0.00151 0.00000 0.00004 -0.00002 0.00002 -0.00149 D116 3.13813 0.00000 0.00004 -0.00002 0.00002 3.13815 D117 -0.00047 -0.00000 -0.00008 0.00001 -0.00007 -0.00055 D118 3.14124 -0.00000 -0.00001 -0.00000 -0.00001 3.14122 D119 -3.14007 -0.00000 -0.00009 0.00001 -0.00008 -3.14015 D120 0.00164 -0.00000 -0.00002 0.00000 -0.00002 0.00162 D121 3.13453 -0.00000 0.00007 -0.00010 -0.00003 3.13449 D122 0.00157 0.00000 0.00007 0.00002 0.00009 0.00166 D123 -0.00718 -0.00000 0.00000 -0.00009 -0.00009 -0.00727 D124 -3.14014 0.00000 0.00001 0.00003 0.00003 -3.14010 Item Value Threshold Converged? Maximum Force 0.000063 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.002990 0.000006 NO RMS Displacement 0.000580 0.000004 NO Predicted change in Energy=-4.239360D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003778 7.875826 6.630611 2 9 0 -2.037081 10.798598 2.859704 3 9 0 2.342601 9.517470 -0.057254 4 8 0 1.068592 8.394151 4.422525 5 7 0 1.132115 11.116278 5.112671 6 7 0 2.111181 10.810094 5.992718 7 7 0 2.805818 12.410431 4.557037 8 7 0 -0.505518 7.375289 6.474923 9 7 0 3.789771 4.383181 12.018241 10 6 0 3.087529 11.612199 5.620304 11 6 0 1.571221 12.065074 4.263129 12 6 0 -0.112806 10.386870 5.120413 13 6 0 -0.073836 9.166301 4.164549 14 6 0 -1.363118 8.304677 4.346901 15 6 0 -1.346689 7.084786 3.417736 16 6 0 -1.492450 7.846084 5.774233 17 6 0 -2.215782 7.205918 8.006251 18 6 0 -0.890230 7.012820 7.750476 19 6 0 3.003146 4.832260 11.299013 20 6 0 0.112346 6.461136 8.677355 21 6 0 -0.129524 6.399392 10.052946 22 6 0 0.812094 5.864791 10.914100 23 6 0 2.024159 5.386758 10.408791 24 6 0 2.280216 5.453766 9.037449 25 6 0 1.330398 5.987027 8.183002 26 6 0 0.038910 9.658070 2.727414 27 6 0 1.155291 9.346513 1.957393 28 6 0 1.257512 9.832346 0.665282 29 6 0 0.283516 10.631474 0.093096 30 6 0 -0.835468 10.950651 0.851911 31 6 0 -0.934496 10.461582 2.140400 32 1 0 4.036699 11.628242 6.136303 33 1 0 0.961933 12.462308 3.463952 34 1 0 0.964681 8.014315 5.313051 35 1 0 -2.224807 8.930976 4.106025 36 1 0 -2.763728 6.974738 8.906716 37 1 0 -1.055207 6.790217 10.460468 38 1 0 0.620060 5.822294 11.979973 39 1 0 3.222430 5.085936 8.647928 40 1 0 1.524319 6.036197 7.118710 41 1 0 1.942310 8.734918 2.376378 42 1 0 0.407635 10.991475 -0.920732 43 1 0 -1.632770 11.571941 0.462227 44 1 0 -0.928402 11.056366 4.845523 45 1 0 -0.261999 10.050198 6.145765 46 1 0 -0.449011 6.493668 3.603883 47 1 0 -2.225231 6.458694 3.588085 48 1 0 -1.343914 7.398712 2.372388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867940 0.000000 3 F 8.718160 5.415861 0.000000 4 O 4.661384 4.227171 4.790967 0.000000 5 N 5.469029 3.901357 5.545230 2.808969 0.000000 6 N 5.931242 5.198461 6.190848 3.064193 1.351593 7 N 7.655962 5.378905 5.465845 4.377962 2.187428 8 N 2.552661 5.209082 7.441106 2.779971 4.304947 9 N 9.347589 12.609067 13.201242 9.010417 10.004231 10 C 7.217009 5.877456 6.097333 3.983292 2.080210 11 C 6.639682 4.073501 5.074546 3.708600 1.347126 12 C 4.116280 2.997193 5.795957 2.419437 1.442887 13 C 4.041206 2.867289 4.877101 1.402821 2.481061 14 C 2.844470 2.980876 5.882160 2.434530 3.836364 15 C 3.700575 3.818434 5.621777 2.925341 5.026947 16 C 1.737348 4.184309 7.176865 2.947275 4.245018 17 C 1.721075 6.279032 9.546845 5.004209 5.905264 18 C 2.542825 6.290233 8.813916 4.101258 5.280745 19 C 8.193924 11.498827 12.302532 7.982209 9.014459 20 C 3.987572 7.568268 9.518855 4.770171 5.951240 21 C 4.706757 8.644913 10.865079 6.092305 6.946010 22 C 6.078932 9.865776 11.664267 6.971657 7.831801 23 C 6.763893 10.137574 11.256211 6.767046 7.853155 24 C 6.291250 9.239633 9.961486 5.604590 6.984702 25 C 4.976199 7.926451 9.021663 4.472581 5.981259 26 C 5.260161 2.372349 3.616786 2.351837 3.001819 27 C 6.426488 3.621320 2.344725 2.644122 3.617786 28 C 7.587603 4.074736 1.341128 4.027526 4.630709 29 C 7.819144 3.614861 2.345941 4.936184 5.113833 30 C 6.895614 2.344830 3.602876 4.786483 4.696050 31 C 5.579432 1.358923 4.057141 3.673516 3.678845 32 H 7.993327 6.950915 6.759102 4.712328 3.121944 33 H 6.840352 3.482404 4.793454 4.180926 2.135189 34 H 4.183755 4.773019 5.744415 0.973709 3.112934 35 H 2.844938 2.253124 6.207905 3.351839 4.130110 36 H 2.459723 7.191403 10.625104 6.067073 6.835549 37 H 4.432074 8.648862 11.384441 6.598476 7.217903 38 H 6.779739 10.723959 12.708906 7.995664 8.686098 39 H 7.114683 9.685066 9.807792 5.782503 7.296060 40 H 4.911836 7.314586 8.017687 3.610685 5.475878 41 H 6.580298 4.508651 2.587505 2.250827 3.716798 42 H 8.852558 4.506166 2.581159 5.977738 6.078026 43 H 7.320512 2.551357 4.504918 5.751492 5.429443 44 H 4.196375 2.288907 6.091378 3.354743 2.078627 45 H 3.532750 3.809097 6.748717 2.735419 2.036508 46 H 4.195030 4.648461 5.508213 2.566151 5.113211 47 H 3.445484 4.404623 6.596189 3.910442 5.940473 48 H 4.595134 3.503881 4.897213 3.318757 5.240245 6 7 8 9 10 6 N 0.000000 7 N 2.259376 0.000000 8 N 4.344827 6.324230 0.000000 9 N 8.968266 11.003384 7.624342 0.000000 10 C 1.317316 1.359070 5.620655 9.679124 0.000000 11 C 2.204090 1.315251 5.585603 11.138905 2.084757 12 C 2.426139 3.595908 3.325438 9.942555 3.463158 13 C 3.289157 4.355552 2.954979 9.974275 4.253924 14 C 4.588745 5.855032 2.475423 10.038917 5.689421 15 C 5.697835 6.848636 3.184078 10.375479 6.709028 16 C 4.671108 6.386700 1.298711 8.881508 5.931570 17 C 5.980553 8.012522 2.301881 7.754390 7.296106 18 C 5.149512 7.279631 1.380733 6.857932 6.443174 19 C 8.042814 10.145040 6.484563 1.156607 8.844344 20 C 5.487810 7.721782 2.463359 5.385431 6.688104 21 C 6.400039 8.657588 3.727733 4.825802 7.561157 22 C 7.096735 9.339839 4.870728 3.504405 8.138463 23 C 6.994416 9.175293 5.082208 2.591308 7.925685 24 C 6.163538 8.291292 4.244891 3.508565 7.089071 25 C 5.354338 7.522274 2.866250 4.830103 6.426312 26 C 4.035304 4.310312 4.421687 11.323113 4.634815 27 C 4.397686 4.343958 5.201162 11.523706 4.720571 28 C 5.483276 4.918285 6.549605 12.845054 5.573964 29 C 6.178820 5.427105 7.207845 13.912012 6.274898 30 C 5.927090 5.396098 6.671608 13.755415 6.210082 31 C 4.923207 4.860874 5.338288 12.523474 5.441538 32 H 2.097046 2.149643 6.231694 9.335367 1.080479 33 H 3.231910 2.144164 6.090741 12.101439 3.144948 34 H 3.097223 4.825678 1.979845 8.131780 4.188753 35 H 5.088368 6.133287 3.314784 10.929810 6.140270 36 H 6.853180 8.915509 3.342689 7.703642 8.157436 37 H 6.793100 9.019136 4.065592 5.629768 7.990054 38 H 7.934028 10.162729 5.829605 3.481318 8.947446 39 H 6.407106 8.399832 4.884740 3.489234 7.195611 40 H 4.939874 6.988223 2.515525 5.645364 5.981692 41 H 4.172864 4.360082 4.963721 10.738541 4.484788 42 H 7.122553 6.145785 8.282896 14.917286 7.095934 43 H 6.721899 6.096852 7.418565 14.650041 6.992039 44 H 3.258185 3.982602 4.047728 10.873842 4.127583 45 H 2.496567 4.184048 2.706064 9.111415 3.733001 46 H 5.558116 6.819861 3.003884 9.655198 6.540063 47 H 6.597076 7.853248 3.483015 10.561985 7.675542 48 H 6.056567 6.863694 4.187392 11.335371 6.923881 11 12 13 14 15 11 C 0.000000 12 C 2.527301 0.000000 13 C 3.334488 1.550801 0.000000 14 C 4.770529 2.548946 1.561376 0.000000 15 C 5.833708 3.914759 2.551586 1.533543 0.000000 16 C 5.428572 2.964202 2.519230 1.504763 2.480705 17 C 7.208589 4.782157 4.815569 3.914735 4.671666 18 C 6.614046 4.348083 4.261789 3.671082 4.357312 19 C 10.191549 8.873440 8.896757 8.913686 9.279518 20 C 7.281334 5.302256 5.264788 4.932390 5.493752 21 C 8.277346 6.342723 6.506312 6.140913 6.780653 22 C 9.124429 7.407526 7.565796 7.335713 7.895834 23 C 9.087036 7.585162 7.594543 7.532225 7.944857 24 C 8.185731 6.738340 6.562745 6.588082 6.884463 25 C 7.236439 5.551657 5.312966 5.228977 5.574910 26 C 3.240380 2.506115 1.523124 2.533790 3.003036 27 C 3.588869 3.563019 2.532739 3.624577 3.675312 28 C 4.245937 4.693981 3.802759 4.770303 4.680487 29 C 4.593753 5.048844 4.341793 5.120571 5.127358 30 C 4.320937 4.365799 3.838954 4.415263 4.667947 31 C 3.654556 3.092125 2.552581 3.115221 3.633764 32 H 3.127009 4.448755 5.181260 6.588328 7.550792 33 H 1.080607 2.864677 3.525241 4.844725 5.852318 34 H 4.228341 2.612872 1.929933 2.537007 3.130283 35 H 4.925147 2.758471 2.164597 1.092144 2.157140 36 H 8.140406 5.745095 5.875935 4.952005 5.670009 37 H 8.551564 6.506936 6.800548 6.305878 7.054913 38 H 9.971293 8.272001 8.529051 8.267950 8.875465 39 H 8.406029 7.187980 6.900393 7.063029 7.226835 40 H 6.671124 5.059814 4.591156 4.600676 4.799940 41 H 3.845448 3.805545 2.729193 3.872199 3.824249 42 H 5.420236 6.093590 5.424312 6.172715 6.096079 43 H 4.995557 5.041170 4.682369 5.083151 5.380655 44 H 2.757678 1.090407 2.183199 2.830087 4.241108 45 H 3.311305 1.089474 2.177590 2.737740 4.172813 46 H 5.962928 4.191649 2.756460 2.160422 1.090823 47 H 6.804427 4.716030 3.505988 2.174096 1.092175 48 H 5.817890 4.242212 2.819453 2.172521 1.091472 16 17 18 19 20 16 C 0.000000 17 C 2.432062 0.000000 18 C 2.227675 1.363743 0.000000 19 C 7.734126 6.611637 5.701345 0.000000 20 C 3.594658 2.534810 1.472623 4.228836 0.000000 21 C 4.717824 3.031817 2.501267 3.717823 1.398057 22 C 5.971154 4.407066 3.771524 2.452547 2.418326 23 C 6.316166 5.201792 4.266660 1.434705 2.794135 24 C 5.532158 4.934308 3.760143 2.454296 2.417461 25 C 4.150510 3.753974 2.484053 3.720362 1.397431 26 C 3.861537 6.242020 5.752548 10.273629 6.754819 27 C 4.881607 7.248101 6.571917 10.538449 7.387220 28 C 6.132610 8.535322 7.922279 11.879576 8.767541 29 C 6.571741 8.977692 8.550310 12.907356 9.545183 30 C 5.856554 8.192245 7.943533 12.700851 9.071476 31 C 4.511860 6.830026 6.585504 11.448776 7.735065 32 H 6.708748 7.883348 6.941348 8.596928 6.968248 33 H 5.715849 7.639372 7.176470 11.125303 7.994714 34 H 2.505690 4.245254 3.222535 7.079023 3.802287 35 H 2.120437 4.264701 4.329254 9.791325 5.697320 36 H 3.491109 1.079132 2.201893 6.600767 2.930562 37 H 4.823571 2.746438 2.724119 4.583338 2.156610 38 H 6.860731 5.074138 4.646178 2.668890 3.401937 39 H 6.173057 5.871986 4.629501 2.672206 3.400685 40 H 3.766193 4.018001 2.680107 4.594706 2.145604 41 H 4.912538 7.164011 6.314257 9.796404 6.944146 42 H 7.637170 10.045088 9.628292 13.928200 10.617648 43 H 6.489924 8.735810 8.628762 13.577590 9.831282 44 H 3.389184 5.145241 4.979003 9.790000 6.073075 45 H 2.551503 3.920282 3.492196 8.027702 4.407998 46 H 2.761922 4.796835 4.202193 8.596085 5.104537 47 H 2.690922 4.480918 4.406221 9.457252 5.600441 48 H 3.434349 5.704186 5.410968 10.255157 6.538528 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406326 1.397482 0.000000 24 C 2.780698 2.417879 1.396651 0.000000 25 C 2.407925 2.782530 2.407440 1.384414 0.000000 26 C 8.019399 9.055860 9.010487 7.906717 6.701339 27 C 8.710582 9.615756 9.373405 8.157581 7.076370 28 C 10.091445 10.999007 10.737177 9.503213 8.444401 29 C 10.829576 11.836164 11.702583 10.526012 9.386875 30 C 10.289381 11.394213 11.422274 10.340516 9.114463 31 C 8.930719 10.057777 10.142671 9.109439 7.852670 32 H 7.748443 8.151245 7.826915 7.044575 6.583035 33 H 9.020259 9.952608 9.971085 9.051044 8.020877 34 H 5.125609 6.001291 5.830362 4.707249 3.532742 35 H 6.794482 8.060654 8.386898 7.530283 6.158576 36 H 2.929829 4.248302 5.263247 5.269897 4.273312 37 H 1.084301 2.132840 3.384504 3.864729 3.394565 38 H 2.146707 1.083867 2.151697 3.398584 3.866355 39 H 3.864561 3.398804 2.151043 1.083879 2.146604 40 H 3.387750 3.865441 3.390612 2.142934 1.082932 41 H 8.287151 9.077870 8.702674 7.433035 6.453079 42 H 11.907870 12.903865 12.743002 11.547214 10.429476 43 H 10.999859 12.156915 12.270443 11.237347 9.979078 44 H 7.031562 8.173702 8.474198 7.697831 6.476044 45 H 5.349018 6.434930 6.719195 5.995988 4.816162 46 H 6.457660 7.444806 7.324520 6.168769 4.938756 47 H 6.796317 7.952896 8.107305 7.141743 5.829084 48 H 7.839920 8.942154 8.942911 7.831997 6.550422 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401614 1.384209 0.000000 29 C 2.819039 2.426256 1.383716 0.000000 30 C 2.439839 2.785404 2.380337 1.389173 0.000000 31 C 1.392025 2.375727 2.716028 2.388278 1.381738 32 H 5.611098 5.565256 6.393839 7.183333 7.219552 33 H 3.042731 3.466307 3.851833 3.895494 3.512622 34 H 3.200703 3.615455 4.999274 5.878897 5.635989 35 H 2.748390 4.026705 4.977723 5.028616 4.074139 36 H 7.296494 8.323287 9.605078 10.016852 9.187272 37 H 8.319964 9.150040 10.514223 11.136869 10.472911 38 H 10.032983 10.637607 12.021193 12.827288 12.339059 39 H 8.129680 8.196880 9.492731 10.610153 10.565950 40 H 5.882847 6.142765 7.491906 8.486189 8.306216 41 H 2.144381 1.081201 2.145028 3.400279 3.866462 42 H 3.901653 3.398308 2.140400 1.082983 2.165464 43 H 3.404187 3.867989 3.379520 2.166308 1.083303 44 H 2.716120 3.950528 4.873485 4.922890 3.996092 45 H 3.453902 4.477314 5.691403 6.104939 5.400424 46 H 3.319595 3.663802 4.763861 5.475734 5.252371 47 H 4.012867 4.735672 5.661608 5.993401 5.440200 48 H 2.672629 3.195650 3.950216 4.277202 3.897005 31 32 33 34 35 31 C 0.000000 32 H 6.483912 0.000000 33 H 3.057963 4.158282 0.000000 34 H 4.434151 4.814094 4.817034 0.000000 35 H 2.805591 7.113630 4.799779 3.531290 0.000000 36 H 7.828614 8.693451 8.580074 5.281684 5.211903 37 H 9.094890 8.248175 9.229990 5.663415 6.806597 38 H 10.988941 8.918011 10.804133 7.026491 8.930634 39 H 9.408800 7.055003 9.294855 4.979382 8.067565 40 H 7.100237 6.208715 7.414070 2.736156 5.613552 41 H 3.363490 5.186022 4.004672 3.177904 4.516081 42 H 3.384174 7.960987 4.657902 6.930644 6.036861 43 H 2.129965 8.021296 4.066398 6.552400 4.538995 44 H 2.769747 5.161916 2.731077 3.613367 2.597077 45 H 4.082210 4.579205 3.808991 2.518526 3.043980 46 H 4.256973 7.273142 6.134738 2.689265 3.057134 47 H 4.448022 8.510547 6.798295 3.946011 2.525953 48 H 3.098809 7.810696 5.669961 3.788941 2.475743 36 37 38 39 40 36 H 0.000000 37 H 2.316730 0.000000 38 H 4.714133 2.460140 0.000000 39 H 6.282406 4.948540 4.291512 0.000000 40 H 4.739744 4.288339 4.949274 2.474891 0.000000 41 H 8.239560 8.838523 10.122290 7.367911 5.472433 42 H 11.080183 12.219746 13.899415 11.591278 9.509700 43 H 9.681051 11.097896 13.068748 11.517245 9.215229 44 H 6.043294 7.052923 8.982963 8.205713 6.032024 45 H 4.831144 5.465649 7.258869 6.560942 4.499973 46 H 5.805978 6.889715 8.470687 6.395590 4.056762 47 H 5.370671 6.979148 8.883944 7.560653 5.167489 48 H 6.700229 8.116074 9.932169 8.098323 5.710585 41 42 43 44 45 41 H 0.000000 42 H 4.279978 0.000000 43 H 4.949129 2.532344 0.000000 44 H 4.441485 5.919367 4.469367 0.000000 45 H 4.560397 7.160293 6.041302 1.774006 0.000000 46 H 3.499770 6.437100 6.087705 4.752863 4.375505 47 H 4.900799 6.914298 6.022234 4.939788 4.826480 48 H 3.547497 5.178852 4.598696 4.434804 4.737014 46 47 48 46 H 0.000000 47 H 1.776635 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338062 0.0735401 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1356741278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0945675090 Hartrees. 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-44707.chk" B after Tr= -0.000501 -0.000038 0.000098 Rot= 1.000000 0.000004 -0.000005 0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827039 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000261 0.000000889 0.000000348 2 9 0.000000070 -0.000001056 0.000000579 3 9 -0.000000083 0.000000132 0.000000449 4 8 0.000000751 -0.000000017 0.000000731 5 7 -0.000003457 -0.000002961 0.000000580 6 7 0.000001525 0.000002280 0.000000601 7 7 -0.000000280 -0.000000308 0.000002008 8 7 -0.000000021 0.000002506 -0.000000625 9 7 0.000000201 0.000000543 -0.000000125 10 6 -0.000000334 -0.000000828 -0.000003246 11 6 0.000003127 0.000000550 0.000002987 12 6 0.000000077 -0.000000920 -0.000000214 13 6 -0.000001478 0.000000465 -0.000000399 14 6 -0.000000243 -0.000001432 -0.000000573 15 6 0.000000830 0.000001004 -0.000000642 16 6 0.000000508 -0.000001653 -0.000000743 17 6 -0.000000318 -0.000001088 -0.000000130 18 6 0.000000952 -0.000000287 -0.000000208 19 6 0.000000362 -0.000001432 0.000001791 20 6 -0.000001194 -0.000000146 -0.000000589 21 6 -0.000000522 -0.000000053 -0.000000027 22 6 -0.000002115 0.000001010 0.000001077 23 6 0.000001078 -0.000000423 0.000001217 24 6 0.000000505 0.000000201 -0.000001918 25 6 0.000000399 0.000000779 -0.000000506 26 6 -0.000000673 0.000001849 -0.000000380 27 6 0.000000356 0.000000472 -0.000000874 28 6 -0.000000427 0.000000617 0.000000435 29 6 -0.000000020 -0.000000051 0.000001095 30 6 0.000001584 -0.000000737 -0.000000438 31 6 0.000001976 -0.000000910 0.000000197 32 1 -0.000001378 0.000000949 0.000000731 33 1 -0.000001280 0.000000534 -0.000001199 34 1 -0.000000012 -0.000000513 -0.000000411 35 1 -0.000000296 0.000001071 -0.000001056 36 1 -0.000000627 -0.000000229 -0.000000289 37 1 0.000000241 -0.000000772 0.000000052 38 1 -0.000000351 -0.000000267 0.000000197 39 1 0.000000308 -0.000000152 -0.000000103 40 1 -0.000000054 -0.000000321 -0.000000105 41 1 0.000000056 0.000000603 0.000000439 42 1 0.000000006 0.000000107 0.000000072 43 1 -0.000000099 -0.000000030 -0.000000283 44 1 -0.000000637 -0.000000098 -0.000000416 45 1 0.000000372 0.000000693 -0.000000150 46 1 0.000000358 -0.000000191 -0.000000340 47 1 0.000000311 -0.000000245 0.000000106 48 1 0.000000209 -0.000000131 0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003457 RMS 0.000000982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003191 RMS 0.000000637 Search for a local minimum. Step number 274 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 DE= -4.18D-08 DEPred=-4.24D-08 R= 9.87D-01 Trust test= 9.87D-01 RLast= 1.92D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 1 1 -1 1 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00201 0.00298 0.00323 0.00357 Eigenvalues --- 0.00516 0.00787 0.00878 0.00962 0.01068 Eigenvalues --- 0.01198 0.01423 0.01508 0.01679 0.01701 Eigenvalues --- 0.01815 0.01898 0.01973 0.02015 0.02022 Eigenvalues --- 0.02076 0.02140 0.02172 0.02200 0.02229 Eigenvalues --- 0.02303 0.02374 0.02490 0.02631 0.02796 Eigenvalues --- 0.03050 0.03244 0.03638 0.03703 0.03904 Eigenvalues --- 0.04276 0.04507 0.04605 0.05086 0.05274 Eigenvalues --- 0.05392 0.05512 0.05600 0.06034 0.06461 Eigenvalues --- 0.07082 0.07350 0.07972 0.08448 0.09614 Eigenvalues --- 0.11392 0.11869 0.12476 0.12910 0.13468 Eigenvalues --- 0.13747 0.13876 0.14213 0.14878 0.14944 Eigenvalues --- 0.15137 0.15344 0.15601 0.15633 0.16097 Eigenvalues --- 0.16608 0.16915 0.17316 0.17957 0.18725 Eigenvalues --- 0.19326 0.19884 0.20430 0.20952 0.21461 Eigenvalues --- 0.22074 0.22176 0.22191 0.22546 0.22837 Eigenvalues --- 0.23342 0.23418 0.23759 0.24741 0.25585 Eigenvalues --- 0.26582 0.27453 0.27953 0.28560 0.29393 Eigenvalues --- 0.30335 0.30945 0.31266 0.31826 0.32680 Eigenvalues --- 0.33261 0.33793 0.34333 0.34664 0.34863 Eigenvalues --- 0.34996 0.35117 0.35290 0.35508 0.35537 Eigenvalues --- 0.35593 0.35849 0.36198 0.36463 0.36748 Eigenvalues --- 0.37040 0.37466 0.37660 0.38647 0.38843 Eigenvalues --- 0.39373 0.40650 0.41185 0.41939 0.42658 Eigenvalues --- 0.43133 0.44458 0.44777 0.45692 0.46123 Eigenvalues --- 0.46864 0.47504 0.49237 0.49512 0.50102 Eigenvalues --- 0.50421 0.51404 0.52966 0.53223 0.55571 Eigenvalues --- 0.60131 0.62928 1.19964 Eigenvalue 1 is 1.66D-08 Eigenvector: D68 D66 D64 D76 D67 1 0.30988 0.28149 0.27411 -0.23564 0.22513 D74 D75 D65 D63 D73 1 -0.20700 -0.20568 0.19674 0.18937 -0.17704 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 274 273 272 271 270 269 268 267 266 265 RFO step: Lambda=-4.04987058D-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. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.28437 0.02382 1.26055 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00002 -0.00001 0.00001 3.28312 R2 3.25236 0.00000 0.00000 -0.00000 0.00000 3.25236 R3 2.56799 0.00000 -0.00000 0.00001 0.00000 2.56799 R4 2.53436 -0.00000 -0.00000 0.00001 0.00000 2.53437 R5 2.65095 0.00000 0.00001 -0.00001 -0.00000 2.65095 R6 1.84004 -0.00000 0.00000 0.00000 0.00000 1.84005 R7 2.55414 0.00000 -0.00000 0.00001 0.00001 2.55415 R8 2.54570 0.00000 -0.00000 -0.00000 -0.00000 2.54569 R9 2.72666 -0.00000 -0.00000 -0.00000 -0.00001 2.72666 R10 2.48937 -0.00000 -0.00001 0.00001 -0.00000 2.48936 R11 2.56827 -0.00000 -0.00001 0.00000 -0.00000 2.56827 R12 2.48546 -0.00000 0.00000 0.00000 0.00000 2.48547 R13 2.45421 -0.00000 -0.00000 -0.00000 -0.00000 2.45420 R14 2.60921 0.00000 0.00000 -0.00001 -0.00000 2.60920 R15 2.18567 -0.00000 0.00000 -0.00001 -0.00001 2.18566 R16 2.04181 -0.00000 -0.00000 0.00000 -0.00000 2.04181 R17 2.04205 0.00000 0.00001 -0.00000 0.00001 2.04206 R18 2.93059 -0.00000 -0.00001 0.00001 -0.00000 2.93059 R19 2.06057 0.00000 0.00001 -0.00001 0.00000 2.06057 R20 2.05881 -0.00000 0.00000 -0.00001 -0.00000 2.05880 R21 2.95057 -0.00000 0.00001 -0.00001 0.00000 2.95058 R22 2.87829 -0.00000 -0.00000 0.00000 -0.00000 2.87829 R23 2.89798 -0.00000 -0.00000 -0.00002 -0.00002 2.89796 R24 2.84359 0.00000 0.00000 0.00000 0.00001 2.84359 R25 2.06385 0.00000 0.00001 -0.00001 -0.00000 2.06385 R26 2.06136 0.00000 -0.00000 0.00000 0.00000 2.06136 R27 2.06391 0.00000 -0.00000 0.00000 0.00000 2.06391 R28 2.06258 -0.00000 -0.00000 0.00000 -0.00000 2.06258 R29 2.57710 0.00000 0.00001 -0.00002 -0.00000 2.57710 R30 2.03926 0.00000 0.00000 -0.00000 -0.00000 2.03926 R31 2.78285 0.00000 0.00001 -0.00001 0.00000 2.78286 R32 2.71120 0.00000 -0.00001 0.00001 0.00000 2.71120 R33 2.64194 0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 0.00000 -0.00000 0.00001 0.00001 2.64077 R35 2.61441 0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 -0.00000 -0.00000 0.00000 -0.00000 2.04903 R37 2.64086 0.00000 0.00000 0.00000 0.00001 2.64087 R38 2.04821 0.00000 -0.00000 0.00000 0.00000 2.04821 R39 2.63929 0.00000 0.00001 -0.00000 0.00001 2.63930 R40 2.61616 0.00000 0.00000 -0.00000 0.00000 2.61617 R41 2.04823 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 0.00000 -0.00000 0.00001 0.00001 2.04645 R43 2.62958 -0.00000 -0.00001 0.00001 -0.00000 2.62958 R44 2.63055 -0.00000 -0.00001 0.00001 -0.00001 2.63054 R45 2.61578 -0.00000 -0.00001 0.00000 -0.00000 2.61577 R46 2.04317 -0.00000 -0.00001 0.00001 -0.00000 2.04317 R47 2.61484 -0.00000 -0.00001 0.00001 -0.00000 2.61484 R48 2.62516 -0.00000 -0.00001 0.00000 -0.00000 2.62515 R49 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 0.00000 -0.00000 2.61110 R51 2.04715 0.00000 0.00000 -0.00000 0.00000 2.04715 A1 1.55983 0.00000 -0.00001 0.00000 -0.00000 1.55983 A2 1.87129 0.00000 -0.00002 0.00001 -0.00000 1.87129 A3 1.91140 -0.00000 -0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 0.00000 0.00000 0.00001 0.00001 2.10249 A5 2.26616 0.00000 -0.00000 -0.00000 -0.00001 2.26615 A6 1.78736 0.00000 0.00000 -0.00001 -0.00000 1.78735 A7 1.78767 -0.00000 -0.00000 -0.00001 -0.00001 1.78766 A8 1.96260 0.00000 -0.00000 0.00001 0.00000 1.96260 A9 2.00995 0.00000 0.00000 0.00001 0.00001 2.00996 A10 2.12365 -0.00000 -0.00000 0.00000 -0.00000 2.12365 A11 2.14956 -0.00000 -0.00000 -0.00001 -0.00001 2.14956 A12 1.92835 0.00000 -0.00000 0.00001 0.00001 1.92836 A13 2.14303 -0.00000 0.00000 -0.00001 -0.00000 2.14303 A14 2.21180 -0.00000 -0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 -0.00000 -0.00000 -0.00001 -0.00001 1.95290 A16 1.91093 0.00000 -0.00002 0.00003 0.00001 1.91094 A17 1.85399 -0.00000 0.00000 -0.00002 -0.00001 1.85397 A18 1.92480 -0.00000 -0.00001 0.00001 -0.00000 1.92479 A19 1.91805 0.00000 0.00002 -0.00000 0.00002 1.91806 A20 1.90135 0.00000 0.00001 -0.00001 -0.00000 1.90135 A21 1.91807 -0.00000 0.00001 -0.00000 0.00000 1.91807 A22 1.92542 0.00000 0.00001 0.00000 0.00001 1.92543 A23 1.86601 -0.00000 -0.00001 0.00000 -0.00000 1.86601 A24 1.91941 -0.00000 -0.00000 0.00000 -0.00000 1.91940 A25 1.90637 0.00000 -0.00002 0.00002 -0.00000 1.90637 A26 1.92782 -0.00000 0.00001 -0.00002 -0.00001 1.92781 A27 1.93838 0.00000 -0.00001 0.00001 -0.00000 1.93838 A28 1.92829 -0.00000 -0.00001 -0.00000 -0.00001 1.92828 A29 1.88523 -0.00000 -0.00000 -0.00001 -0.00001 1.88522 A30 1.91050 0.00000 -0.00000 0.00001 0.00001 1.91051 A31 1.90815 -0.00000 0.00001 0.00001 0.00001 1.90816 A32 1.89248 0.00000 0.00002 -0.00001 0.00001 1.89248 A33 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A34 1.93145 -0.00000 0.00001 -0.00002 -0.00001 1.93144 A35 1.93000 -0.00000 -0.00000 -0.00000 -0.00001 1.92999 A36 1.90150 -0.00000 -0.00001 0.00001 0.00000 1.90150 A37 1.89358 -0.00000 0.00001 -0.00001 -0.00000 1.89357 A38 1.89263 0.00000 -0.00000 0.00001 0.00001 1.89264 A39 1.98376 0.00000 0.00001 -0.00001 -0.00000 1.98376 A40 2.13780 0.00000 -0.00001 0.00002 0.00002 2.13782 A41 2.16148 -0.00000 0.00000 -0.00002 -0.00002 2.16146 A42 1.92862 0.00000 0.00000 -0.00000 0.00000 1.92862 A43 2.11514 -0.00000 -0.00000 -0.00001 -0.00001 2.11514 A44 2.23917 0.00000 -0.00000 0.00001 0.00000 2.23918 A45 1.98988 -0.00000 -0.00000 -0.00000 -0.00000 1.98988 A46 2.08302 0.00000 0.00001 -0.00001 0.00000 2.08302 A47 2.21023 -0.00000 -0.00001 0.00001 -0.00000 2.21023 A48 2.11537 0.00000 0.00000 0.00000 0.00000 2.11537 A49 2.09193 0.00000 0.00000 -0.00000 -0.00000 2.09193 A50 2.07589 -0.00000 -0.00000 0.00000 -0.00000 2.07588 A51 2.10804 0.00000 0.00000 -0.00000 0.00000 2.10804 A52 2.09622 0.00000 -0.00000 0.00000 0.00000 2.09622 A53 2.07875 -0.00000 -0.00000 0.00000 -0.00000 2.07874 A54 2.09142 -0.00000 0.00000 0.00000 0.00000 2.09142 A55 2.10213 0.00000 0.00000 -0.00001 -0.00000 2.10213 A56 2.08960 -0.00000 -0.00000 0.00001 0.00000 2.08960 A57 2.09402 0.00000 0.00000 -0.00001 -0.00000 2.09401 A58 2.09750 0.00000 0.00000 0.00000 0.00001 2.09751 A59 2.09166 -0.00000 -0.00001 0.00000 -0.00000 2.09166 A60 2.09290 0.00000 0.00000 -0.00000 0.00000 2.09290 A61 2.08973 -0.00000 -0.00000 0.00001 0.00000 2.08974 A62 2.10055 -0.00000 0.00000 -0.00001 -0.00000 2.10055 A63 2.10640 0.00000 -0.00000 0.00000 0.00000 2.10640 A64 2.08099 -0.00000 -0.00000 0.00000 0.00000 2.08100 A65 2.09578 -0.00000 0.00000 -0.00000 -0.00000 2.09578 A66 2.10508 0.00000 -0.00001 0.00001 0.00000 2.10508 A67 2.13234 -0.00000 0.00001 -0.00001 -0.00000 2.13234 A68 2.04530 0.00000 0.00000 -0.00000 0.00000 2.04530 A69 2.09118 -0.00000 0.00000 -0.00000 -0.00000 2.09118 A70 2.09001 -0.00000 -0.00001 0.00001 -0.00000 2.09001 A71 2.10194 0.00000 0.00001 -0.00001 0.00000 2.10194 A72 2.07174 -0.00000 -0.00000 -0.00000 -0.00000 2.07173 A73 2.07411 0.00000 0.00000 -0.00000 0.00000 2.07411 A74 2.13734 0.00000 -0.00000 0.00000 0.00000 2.13734 A75 2.06441 -0.00000 0.00000 0.00000 0.00000 2.06441 A76 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A77 2.12621 -0.00000 -0.00000 -0.00000 -0.00000 2.12621 A78 2.07805 -0.00000 0.00000 -0.00001 -0.00000 2.07805 A79 2.12719 -0.00000 -0.00001 0.00001 -0.00000 2.12719 A80 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A81 2.07980 -0.00000 -0.00000 -0.00000 -0.00000 2.07980 A82 2.05326 0.00000 0.00001 -0.00001 0.00000 2.05326 A83 2.15009 0.00000 -0.00001 0.00001 0.00000 2.15009 A84 3.13949 0.00000 0.00000 0.00001 0.00002 3.13951 A85 3.14455 -0.00000 -0.00005 0.00003 -0.00002 3.14452 D1 -0.00086 -0.00000 -0.00004 0.00002 -0.00002 -0.00088 D2 3.12334 -0.00000 0.00001 -0.00001 0.00000 3.12334 D3 0.00785 0.00000 0.00004 -0.00003 0.00001 0.00785 D4 -3.11158 0.00000 0.00004 -0.00004 -0.00000 -3.11158 D5 1.15826 -0.00000 0.00006 -0.00003 0.00003 1.15829 D6 -0.96103 0.00000 0.00006 -0.00004 0.00002 -0.96100 D7 -3.05789 0.00000 0.00005 -0.00001 0.00003 -3.05786 D8 0.00898 -0.00000 -0.00004 0.00003 -0.00001 0.00897 D9 3.07335 -0.00000 -0.00007 0.00007 -0.00000 3.07335 D10 -0.01112 0.00000 0.00003 -0.00002 0.00000 -0.01112 D11 3.13155 0.00000 0.00006 -0.00007 -0.00002 3.13153 D12 -3.06600 -0.00000 0.00006 -0.00007 -0.00001 -3.06601 D13 0.07667 -0.00000 0.00009 -0.00012 -0.00003 0.07664 D14 -1.59053 -0.00000 0.00005 -0.00000 0.00004 -1.59049 D15 2.55318 0.00000 0.00007 -0.00003 0.00005 2.55322 D16 0.50262 0.00000 0.00007 -0.00002 0.00005 0.50268 D17 1.45622 -0.00000 0.00001 0.00004 0.00005 1.45627 D18 -0.68326 0.00000 0.00004 0.00002 0.00006 -0.68320 D19 -2.73381 0.00000 0.00003 0.00003 0.00006 -2.73375 D20 -0.00430 0.00000 0.00004 -0.00003 0.00001 -0.00429 D21 3.13075 -0.00000 -0.00005 0.00003 -0.00002 3.13073 D22 -0.00207 -0.00000 -0.00002 0.00002 -0.00001 -0.00208 D23 -3.13702 0.00000 0.00007 -0.00005 0.00002 -3.13699 D24 0.00781 0.00000 -0.00000 0.00001 0.00000 0.00781 D25 -3.13491 0.00000 -0.00004 0.00006 0.00002 -3.13489 D26 -0.00638 0.00000 0.00003 0.00000 0.00003 -0.00635 D27 -3.13031 0.00000 -0.00003 0.00003 0.00001 -3.13031 D28 0.01279 -0.00000 0.00001 -0.00003 -0.00002 0.01276 D29 -3.13987 -0.00000 -0.00003 0.00000 -0.00003 -3.13990 D30 0.88829 -0.00000 0.00000 -0.00002 -0.00002 0.88828 D31 3.01118 -0.00000 0.00002 -0.00002 -0.00000 3.01117 D32 -1.15368 -0.00000 0.00002 -0.00003 -0.00002 -1.15369 D33 3.01985 0.00000 -0.00003 0.00001 -0.00001 3.01984 D34 -1.14045 0.00000 -0.00001 0.00002 0.00000 -1.14045 D35 0.97788 -0.00000 -0.00001 0.00000 -0.00001 0.97787 D36 -1.16692 0.00000 -0.00001 0.00000 -0.00001 -1.16693 D37 0.95596 0.00000 0.00000 0.00001 0.00001 0.95597 D38 3.07429 0.00000 0.00000 -0.00001 -0.00001 3.07428 D39 -1.01742 -0.00000 -0.00001 0.00001 -0.00000 -1.01743 D40 1.10610 0.00000 -0.00003 0.00002 -0.00000 1.10609 D41 -3.10975 -0.00000 -0.00001 0.00000 -0.00001 -3.10976 D42 -3.13591 0.00000 -0.00002 0.00001 -0.00002 -3.13593 D43 -1.01239 0.00000 -0.00004 0.00002 -0.00001 -1.01241 D44 1.05494 0.00000 -0.00002 0.00000 -0.00002 1.05492 D45 1.04182 -0.00000 -0.00001 -0.00000 -0.00001 1.04181 D46 -3.11785 0.00000 -0.00002 0.00002 -0.00001 -3.11785 D47 -1.05051 -0.00000 -0.00001 -0.00001 -0.00001 -1.05052 D48 -0.03145 -0.00000 -0.00002 0.00002 -0.00001 -0.03145 D49 -3.13951 -0.00000 -0.00004 0.00000 -0.00004 -3.13954 D50 2.04320 0.00000 -0.00002 0.00002 -0.00000 2.04319 D51 -1.06487 -0.00000 -0.00004 0.00001 -0.00003 -1.06490 D52 -2.12677 -0.00000 -0.00003 0.00002 -0.00001 -2.12678 D53 1.04836 -0.00000 -0.00005 0.00001 -0.00004 1.04831 D54 0.99095 -0.00000 -0.00010 0.00005 -0.00005 0.99090 D55 3.08915 -0.00000 -0.00011 0.00006 -0.00005 3.08909 D56 -1.09651 -0.00000 -0.00011 0.00006 -0.00005 -1.09656 D57 -1.14293 0.00000 -0.00009 0.00004 -0.00004 -1.14297 D58 0.95527 0.00000 -0.00009 0.00005 -0.00004 0.95523 D59 3.05280 0.00000 -0.00009 0.00006 -0.00004 3.05276 D60 3.06959 -0.00000 -0.00011 0.00005 -0.00007 3.06953 D61 -1.11540 -0.00000 -0.00011 0.00005 -0.00006 -1.11546 D62 0.98213 -0.00000 -0.00012 0.00006 -0.00006 0.98207 D63 2.39217 -0.00000 -0.00002 0.00003 0.00000 2.39218 D64 -0.76859 0.00000 0.00004 -0.00001 0.00003 -0.76857 D65 -1.75111 -0.00000 -0.00004 0.00004 -0.00000 -1.75111 D66 1.37131 0.00000 0.00002 0.00000 0.00002 1.37133 D67 0.32926 0.00000 -0.00003 0.00005 0.00002 0.32928 D68 -2.83151 0.00000 0.00003 0.00001 0.00005 -2.83146 D69 -0.01316 -0.00000 -0.00004 0.00004 0.00001 -0.01315 D70 3.14045 -0.00000 0.00000 0.00001 0.00001 3.14046 D71 3.10427 0.00000 -0.00003 0.00005 0.00002 3.10429 D72 -0.02530 0.00000 0.00001 0.00001 0.00002 -0.02528 D73 2.85362 0.00000 -0.00001 -0.00002 -0.00004 2.85359 D74 -0.28893 0.00000 -0.00002 -0.00003 -0.00005 -0.28898 D75 -0.30056 0.00000 -0.00006 0.00001 -0.00004 -0.30061 D76 2.84007 -0.00000 -0.00007 0.00001 -0.00006 2.84001 D77 3.12811 -0.00000 -0.00001 0.00001 0.00000 3.12811 D78 -0.03433 0.00000 -0.00000 0.00001 0.00001 -0.03433 D79 -0.01253 0.00000 0.00000 0.00001 0.00002 -0.01252 D80 3.10821 0.00000 0.00001 0.00001 0.00002 3.10823 D81 -3.13129 0.00000 0.00002 -0.00001 0.00000 -3.13129 D82 0.00515 -0.00000 -0.00000 -0.00001 -0.00001 0.00514 D83 0.00936 0.00000 0.00001 -0.00002 -0.00001 0.00935 D84 -3.13738 -0.00000 -0.00001 -0.00001 -0.00003 -3.13740 D85 0.00666 -0.00000 -0.00001 0.00000 -0.00001 0.00666 D86 3.13845 0.00000 0.00000 0.00000 0.00001 3.13845 D87 -3.11428 -0.00000 -0.00001 -0.00000 -0.00001 -3.11430 D88 0.01750 -0.00000 0.00000 0.00000 0.00000 0.01750 D89 3.14112 0.00000 -0.00002 0.00002 0.00000 3.14112 D90 0.00250 0.00000 -0.00000 -0.00001 -0.00001 0.00250 D91 0.00926 -0.00000 -0.00003 0.00002 -0.00001 0.00925 D92 -3.12935 -0.00000 -0.00001 -0.00001 -0.00002 -3.12937 D93 3.13895 -0.00000 0.00003 -0.00003 0.00000 3.13896 D94 -0.00106 0.00000 0.00002 -0.00001 0.00001 -0.00105 D95 -0.00563 0.00000 0.00001 -0.00000 0.00001 -0.00562 D96 3.13754 0.00000 -0.00000 0.00002 0.00002 3.13756 D97 -0.00038 -0.00000 -0.00002 0.00001 -0.00000 -0.00038 D98 -3.13679 0.00000 0.00000 0.00001 0.00001 -3.13677 D99 3.13962 -0.00000 -0.00000 -0.00001 -0.00001 3.13962 D100 0.00322 0.00000 0.00002 -0.00001 0.00001 0.00323 D101 -3.11100 -0.00000 -0.00004 -0.00000 -0.00004 -3.11104 D102 0.01927 -0.00000 -0.00001 -0.00002 -0.00004 0.01923 D103 -0.00132 -0.00000 -0.00002 0.00001 -0.00001 -0.00132 D104 3.12895 -0.00000 0.00000 -0.00001 -0.00001 3.12895 D105 -0.02427 0.00000 -0.00004 0.00008 0.00004 -0.02423 D106 3.10844 0.00000 0.00004 -0.00000 0.00004 3.10848 D107 -3.13342 -0.00000 -0.00006 0.00007 0.00001 -3.13341 D108 -0.00071 0.00000 0.00003 -0.00002 0.00001 -0.00070 D109 -3.14080 0.00000 0.00002 -0.00001 0.00000 -3.14079 D110 0.00246 0.00000 0.00000 -0.00000 0.00000 0.00246 D111 0.01220 0.00000 -0.00000 0.00001 0.00000 0.01220 D112 -3.12773 -0.00000 -0.00002 0.00002 0.00000 -3.12773 D113 -3.14142 -0.00000 -0.00000 0.00001 0.00000 -3.14141 D114 -0.00177 -0.00000 0.00000 0.00000 0.00001 -0.00177 D115 -0.00149 0.00000 0.00001 -0.00001 0.00001 -0.00148 D116 3.13815 0.00000 0.00002 -0.00001 0.00001 3.13816 D117 -0.00055 -0.00000 -0.00001 0.00000 -0.00001 -0.00055 D118 3.14122 0.00000 0.00000 -0.00001 -0.00000 3.14122 D119 -3.14015 -0.00000 -0.00001 0.00000 -0.00001 -3.14016 D120 0.00162 0.00000 -0.00000 -0.00000 -0.00001 0.00161 D121 3.13449 0.00000 0.00007 -0.00007 -0.00000 3.13449 D122 0.00166 -0.00000 -0.00001 0.00001 -0.00000 0.00166 D123 -0.00727 0.00000 0.00006 -0.00006 -0.00001 -0.00728 D124 -3.14010 -0.00000 -0.00002 0.00002 -0.00000 -3.14011 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.606822D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003799 7.875836 6.630617 2 9 0 -2.037081 10.798565 2.859687 3 9 0 2.342636 9.517444 -0.057214 4 8 0 1.068590 8.394168 4.422563 5 7 0 1.132099 11.116278 5.112707 6 7 0 2.111172 10.810068 5.992744 7 7 0 2.805806 12.410447 4.557099 8 7 0 -0.505534 7.375334 6.474918 9 7 0 3.789810 4.383187 12.018182 10 6 0 3.087517 11.612179 5.620337 11 6 0 1.571204 12.065097 4.263194 12 6 0 -0.112828 10.386886 5.120426 13 6 0 -0.073835 9.166313 4.164571 14 6 0 -1.363128 8.304695 4.346893 15 6 0 -1.346684 7.084819 3.417722 16 6 0 -1.492475 7.846102 5.774226 17 6 0 -2.215787 7.205928 8.006250 18 6 0 -0.890236 7.012847 7.750468 19 6 0 3.003166 4.832252 11.298972 20 6 0 0.112347 6.461156 8.677336 21 6 0 -0.129497 6.399433 10.052935 22 6 0 0.812128 5.864826 10.914080 23 6 0 2.024177 5.386756 10.408755 24 6 0 2.280202 5.453731 9.037401 25 6 0 1.330379 5.987002 8.182964 26 6 0 0.038929 9.658077 2.727435 27 6 0 1.155324 9.346525 1.957432 28 6 0 1.257535 9.832318 0.665308 29 6 0 0.283522 10.631398 0.093090 30 6 0 -0.835470 10.950577 0.851890 31 6 0 -0.934489 10.461547 2.140393 32 1 0 4.036684 11.628221 6.136341 33 1 0 0.961915 12.462344 3.464019 34 1 0 0.964653 8.014312 5.313080 35 1 0 -2.224800 8.931013 4.106007 36 1 0 -2.763729 6.974745 8.906716 37 1 0 -1.055167 6.790273 10.460472 38 1 0 0.620107 5.822343 11.979955 39 1 0 3.222393 5.085859 8.647859 40 1 0 1.524274 6.036131 7.118662 41 1 0 1.942357 8.734967 2.376443 42 1 0 0.407629 10.991363 -0.920752 43 1 0 -1.632785 11.571835 0.462181 44 1 0 -0.928417 11.056381 4.845509 45 1 0 -0.262042 10.050238 6.145781 46 1 0 -0.448986 6.493724 3.603842 47 1 0 -2.225209 6.458706 3.588089 48 1 0 -1.343936 7.398759 2.372379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867936 0.000000 3 F 8.718161 5.415856 0.000000 4 O 4.661387 4.227162 4.790965 0.000000 5 N 5.469019 3.901377 5.545245 2.808952 0.000000 6 N 5.931234 5.198479 6.190835 3.064150 1.351597 7 N 7.655957 5.378934 5.465883 4.377957 2.187434 8 N 2.552661 5.209035 7.441065 2.779937 4.304895 9 N 9.347597 12.609035 13.201140 9.010351 10.004176 10 C 7.216998 5.877471 6.097323 3.983255 2.080208 11 C 6.639673 4.073531 5.074600 3.708603 1.347124 12 C 4.116281 2.997194 5.795963 2.419439 1.442884 13 C 4.041214 2.867281 4.877098 1.402820 2.481048 14 C 2.844490 2.980835 5.882142 2.434540 3.836356 15 C 3.700599 3.818372 5.621737 2.925347 5.026928 16 C 1.737352 4.184277 7.176848 2.947274 4.245003 17 C 1.721077 6.279020 9.546820 5.004184 5.905233 18 C 2.542826 6.290203 8.813873 4.101219 5.280698 19 C 8.193935 11.498805 12.302450 7.982156 9.014419 20 C 3.987574 7.568236 9.518794 4.770118 5.951188 21 C 4.706765 8.644886 10.865014 6.092246 6.945942 22 C 6.078940 9.865750 11.664191 6.971594 7.831734 23 C 6.763903 10.137550 11.256132 6.766991 7.853111 24 C 6.291254 9.239607 9.961410 5.604543 6.984684 25 C 4.976201 7.926424 9.021597 4.472538 5.981243 26 C 5.260172 2.372345 3.616781 2.351835 3.001815 27 C 6.426499 3.621317 2.344722 2.644122 3.617778 28 C 7.587602 4.074731 1.341129 4.027524 4.630728 29 C 7.819135 3.614858 2.345940 4.936180 5.113877 30 C 6.895606 2.344830 3.602873 4.786479 4.696099 31 C 5.579432 1.358924 4.057136 3.673511 3.678873 32 H 7.993316 6.950929 6.759090 4.712294 3.121943 33 H 6.840343 3.482436 4.793528 4.180938 2.135188 34 H 4.183742 4.773009 5.744415 0.973711 3.112938 35 H 2.844977 2.253065 6.207880 3.351839 4.130084 36 H 2.459720 7.191396 10.625079 6.067047 6.835516 37 H 4.432088 8.648843 11.384386 6.598421 7.217828 38 H 6.779746 10.723933 12.708829 7.995599 8.686023 39 H 7.114682 9.685041 9.807712 5.782465 7.296066 40 H 4.911838 7.314567 8.017634 3.610669 5.475906 41 H 6.580316 4.508646 2.587505 2.250826 3.716759 42 H 8.852543 4.506162 2.581160 5.977734 6.078082 43 H 7.320499 2.551360 4.504915 5.751489 5.429503 44 H 4.196390 2.288907 6.091371 3.354743 2.078632 45 H 3.532751 3.809091 6.748730 2.735439 2.036495 46 H 4.195077 4.648383 5.508118 2.566131 5.113170 47 H 3.445495 4.404582 6.596160 3.910432 5.940451 48 H 4.595144 3.503798 4.897199 3.318792 5.240238 6 7 8 9 10 6 N 0.000000 7 N 2.259380 0.000000 8 N 4.344772 6.324188 0.000000 9 N 8.968196 11.003314 7.624349 0.000000 10 C 1.317314 1.359069 5.620602 9.679047 0.000000 11 C 2.204088 1.315253 5.585556 11.138842 2.084749 12 C 2.426149 3.595908 3.325404 9.942536 3.463157 13 C 3.289135 4.355550 2.954941 9.974230 4.253900 14 C 4.588734 5.855031 2.475414 10.038908 5.689407 15 C 5.697806 6.848625 3.184083 10.375466 6.708998 16 C 4.671094 6.386694 1.298708 8.881514 5.931555 17 C 5.980520 8.012493 2.301878 7.754396 7.296071 18 C 5.149460 7.279588 1.380731 6.857939 6.443122 19 C 8.042760 10.144990 6.484576 1.156604 8.844287 20 C 5.487748 7.721731 2.463360 5.385438 6.688042 21 C 6.399957 8.657511 3.727732 4.825807 7.561072 22 C 7.096653 9.339759 4.870731 3.504409 8.138376 23 C 6.994358 9.175241 5.082219 2.591306 7.925624 24 C 6.163511 8.291276 4.244903 3.508566 7.089045 25 C 5.354313 7.522261 2.866262 4.830106 6.426290 26 C 4.035284 4.310315 4.421650 11.323054 4.634791 27 C 4.397652 4.343958 5.201127 11.523625 4.720533 28 C 5.483272 4.918326 6.549561 12.844968 5.573963 29 C 6.178846 5.427183 7.207794 13.911938 6.274933 30 C 5.927126 5.396173 6.671557 13.755359 6.210124 31 C 4.923223 4.860914 5.338242 12.523426 5.441553 32 H 2.097043 2.149638 6.231647 9.335284 1.080479 33 H 3.231912 2.144167 6.090696 12.101383 3.144944 34 H 3.097209 4.825697 1.979800 8.131726 4.188747 35 H 5.088347 6.133264 3.314778 10.929811 6.140240 36 H 6.853145 8.915477 3.342687 7.703652 8.157398 37 H 6.793015 9.019050 4.065591 5.629771 7.989963 38 H 7.933939 10.162637 5.829604 3.481328 8.947349 39 H 6.407107 8.399848 4.884752 3.489239 7.195619 40 H 4.939900 6.988263 2.515550 5.645368 5.981723 41 H 4.172790 4.360041 4.963694 10.738445 4.484706 42 H 7.122594 6.145885 8.282841 14.917210 7.095989 43 H 6.721951 6.096943 7.418513 14.649996 6.992100 44 H 3.258209 3.982599 4.047704 10.873842 4.127590 45 H 2.496579 4.184039 2.706055 9.111425 3.733000 46 H 5.558065 6.819822 3.003916 9.655199 6.540006 47 H 6.597039 7.853236 3.482998 10.561946 7.675505 48 H 6.056554 6.863700 4.187397 11.335367 6.923866 11 12 13 14 15 11 C 0.000000 12 C 2.527291 0.000000 13 C 3.334490 1.550799 0.000000 14 C 4.770527 2.548946 1.561378 0.000000 15 C 5.833701 3.914749 2.551578 1.533534 0.000000 16 C 5.428560 2.964197 2.519224 1.504766 2.480709 17 C 7.208557 4.782145 4.815555 3.914743 4.671680 18 C 6.614000 4.348060 4.261758 3.671079 4.357317 19 C 10.191503 8.873432 8.896724 8.913685 9.279512 20 C 7.281282 5.302232 5.264750 4.932383 5.493748 21 C 8.277272 6.342689 6.506270 6.140911 6.780660 22 C 9.124354 7.407496 7.565753 7.335710 7.895836 23 C 9.086988 7.585151 7.594508 7.532223 7.944852 24 C 8.185713 6.738346 6.562716 6.588074 6.884442 25 C 7.236424 5.551663 5.312939 5.228970 5.574890 26 C 3.240396 2.506113 1.523124 2.533782 3.003012 27 C 3.588889 3.563017 2.532740 3.624573 3.675297 28 C 4.245995 4.693988 3.802756 4.770280 4.680438 29 C 4.593842 5.048860 4.341789 5.120531 5.127278 30 C 4.321022 4.365817 3.838950 4.415219 4.667861 31 C 3.654607 3.092135 2.552578 3.115186 3.633700 32 H 3.127001 4.448757 5.181239 6.588317 7.550765 33 H 1.080610 2.864660 3.525247 4.844722 5.852312 34 H 4.228359 2.612889 1.929933 2.537007 3.130275 35 H 4.925122 2.758448 2.164588 1.092144 2.157141 36 H 8.140370 5.745083 5.875920 4.952014 5.670025 37 H 8.551482 6.506898 6.800511 6.305883 7.054932 38 H 9.971207 8.271964 8.529005 8.267947 8.875469 39 H 8.406038 7.188002 6.900370 7.063018 7.226800 40 H 6.671156 5.059854 4.591149 4.600671 4.799907 41 H 3.845432 3.805531 2.729192 3.872213 3.824270 42 H 5.420341 6.093611 5.424308 6.172669 6.095987 43 H 4.995653 5.041193 4.682366 5.083100 5.380558 44 H 2.757663 1.090408 2.183195 2.830082 4.241088 45 H 3.311280 1.089472 2.177600 2.737757 4.172825 46 H 5.962894 4.191628 2.756427 2.160416 1.090824 47 H 6.804421 4.716017 3.505978 2.174085 1.092176 48 H 5.817897 4.242204 2.819460 2.172509 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227675 1.363741 0.000000 19 C 7.734138 6.611643 5.701356 0.000000 20 C 3.594659 2.534807 1.472624 4.228846 0.000000 21 C 4.717828 3.031824 2.501271 3.717827 1.398059 22 C 5.971159 4.407074 3.771530 2.452549 2.418331 23 C 6.316176 5.201799 4.266670 1.434705 2.794144 24 C 5.532164 4.934307 3.760149 2.454305 2.417468 25 C 4.150514 3.753971 2.484058 3.720372 1.397436 26 C 3.861527 6.242008 5.752517 10.273584 6.754777 27 C 4.881601 7.248085 6.571882 10.538384 7.387169 28 C 6.132590 8.535299 7.922236 11.879507 8.767485 29 C 6.571708 8.977666 8.550266 12.907298 9.545130 30 C 5.856519 8.192225 7.943494 12.700809 9.071431 31 C 4.511834 6.830012 6.585471 11.448740 7.735026 32 H 6.708737 7.883313 6.941298 8.596866 6.968187 33 H 5.715836 7.639343 7.176428 11.125263 7.994666 34 H 2.505679 4.245215 3.222484 7.078978 3.802228 35 H 2.120445 4.264727 4.329262 9.791333 5.697323 36 H 3.491109 1.079132 2.201894 6.600775 2.930563 37 H 4.823578 2.746455 2.724126 4.583339 2.156613 38 H 6.860734 5.074144 4.646182 2.668893 3.401940 39 H 6.173061 5.871980 4.629505 2.672223 3.400691 40 H 3.766201 4.017996 2.680114 4.594718 2.145611 41 H 4.912543 7.163996 6.314223 9.796326 6.944091 42 H 7.637132 10.045058 9.628244 13.928140 10.617591 43 H 6.489885 8.735790 8.628724 13.577557 9.831241 44 H 3.389184 5.145250 4.978997 9.790011 6.073070 45 H 2.551517 3.920277 3.492190 8.027723 4.407998 46 H 2.761949 4.796875 4.202225 8.596095 5.104556 47 H 2.690903 4.480912 4.406202 9.457217 5.600411 48 H 3.434348 5.704192 5.410971 10.255160 6.538528 21 22 23 24 25 21 C 0.000000 22 C 1.383486 0.000000 23 C 2.406332 1.397486 0.000000 24 C 2.780704 2.417884 1.396656 0.000000 25 C 2.407930 2.782536 2.407446 1.384415 0.000000 26 C 8.019356 9.055813 9.010442 7.906675 6.701301 27 C 8.710527 9.615693 9.373342 8.157522 7.076319 28 C 10.091387 10.998941 10.737110 9.503148 8.444342 29 C 10.829525 11.836108 11.702525 10.525952 9.386820 30 C 10.289341 11.394170 11.422231 10.340470 9.114419 31 C 8.930683 10.057738 10.142634 9.109401 7.852633 32 H 7.748354 8.151151 7.826850 7.044552 6.583016 33 H 9.020193 9.952541 9.971043 9.051029 8.020864 34 H 5.125546 6.001229 5.830312 4.707209 3.532701 35 H 6.794493 8.060663 8.386906 7.530284 6.158577 36 H 2.929843 4.248315 5.263256 5.269896 4.273309 37 H 1.084301 2.132839 3.384508 3.864734 3.394571 38 H 2.146706 1.083867 2.151701 3.398591 3.866360 39 H 3.864567 3.398812 2.151050 1.083880 2.146603 40 H 3.387758 3.865449 3.390620 2.142937 1.082935 41 H 8.287087 9.077795 8.702599 7.432967 6.453023 42 H 11.907817 12.903807 12.742942 11.547151 10.429417 43 H 10.999826 12.156881 12.270408 11.237307 9.979038 44 H 7.031552 8.173695 8.474206 7.697850 6.476061 45 H 5.349000 6.434920 6.719212 5.996028 4.816202 46 H 6.457690 7.444830 7.324531 6.168761 4.938751 47 H 6.796304 7.952876 8.107271 7.141688 5.829029 48 H 7.839927 8.942160 8.942912 7.831988 6.550413 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401610 1.384206 0.000000 29 C 2.819034 2.426254 1.383714 0.000000 30 C 2.439836 2.785402 2.380333 1.389170 0.000000 31 C 1.392022 2.375725 2.716022 2.388273 1.381736 32 H 5.611074 5.565218 6.393837 7.183368 7.219592 33 H 3.042758 3.466344 3.851911 3.895606 3.512728 34 H 3.200702 3.615456 4.999271 5.878892 5.635984 35 H 2.748373 4.026694 4.977692 5.028567 4.074084 36 H 7.296484 8.323272 9.605056 10.016828 9.187255 37 H 8.319928 9.149993 10.514175 11.136828 10.472881 38 H 10.032934 10.637542 12.021126 12.827232 12.339017 39 H 8.129640 8.196820 9.492664 10.610092 10.565903 40 H 5.882824 6.142730 7.491860 8.486142 8.306179 41 H 2.144380 1.081201 2.145028 3.400278 3.866460 42 H 3.901648 3.398305 2.140399 1.082983 2.165459 43 H 3.404185 3.867988 3.379516 2.166306 1.083303 44 H 2.716110 3.950515 4.873479 4.922894 3.996101 45 H 3.453906 4.477321 5.691414 6.104953 5.400437 46 H 3.319530 3.663734 4.763760 5.475609 5.252252 47 H 4.012857 4.735668 5.661574 5.993339 5.440135 48 H 2.672620 3.195665 3.950184 4.277117 3.896901 31 32 33 34 35 31 C 0.000000 32 H 6.483926 0.000000 33 H 3.058026 4.158277 0.000000 34 H 4.434146 4.814091 4.817055 0.000000 35 H 2.805544 7.113604 4.799749 3.531285 0.000000 36 H 7.828604 8.693413 8.580041 5.281643 5.211932 37 H 9.094863 8.248078 9.229916 5.663355 6.806616 38 H 10.988903 8.917906 10.804056 7.026426 8.930643 39 H 9.408763 7.055019 9.294864 4.979355 8.067561 40 H 7.100210 6.208754 7.414099 2.736147 5.613553 41 H 3.363487 5.185939 4.004676 3.177905 4.516084 42 H 3.384168 7.961042 4.658029 6.930640 6.036806 43 H 2.129965 8.021356 4.066511 6.552395 4.538931 44 H 2.769750 5.161926 2.731044 3.613381 2.597048 45 H 4.082217 4.579210 3.808959 2.518565 3.043971 46 H 4.256879 7.273090 6.134706 2.689248 3.057133 47 H 4.447980 8.510510 6.798296 3.945976 2.525974 48 H 3.098732 7.810687 5.669967 3.788959 2.475721 36 37 38 39 40 36 H 0.000000 37 H 2.316758 0.000000 38 H 4.714146 2.460135 0.000000 39 H 6.282400 4.948547 4.291523 0.000000 40 H 4.739736 4.288349 4.949283 2.474888 0.000000 41 H 8.239544 8.838467 10.122211 7.367845 5.472398 42 H 11.080155 12.219704 13.899358 11.591212 9.509647 43 H 9.681036 11.097874 13.068715 11.517203 9.215193 44 H 6.043304 7.052911 8.982951 8.205744 6.032067 45 H 4.831134 5.465618 7.258848 6.561002 4.500053 46 H 5.806022 6.889758 8.470713 6.395562 4.056736 47 H 5.370669 6.979153 8.883929 7.560578 5.167411 48 H 6.700236 8.116088 9.932174 8.098303 5.710568 41 42 43 44 45 41 H 0.000000 42 H 4.279978 0.000000 43 H 4.949128 2.532338 0.000000 44 H 4.441463 5.919375 4.469384 0.000000 45 H 4.560397 7.160311 6.041317 1.774003 0.000000 46 H 3.499742 6.436963 6.087580 4.752834 4.375522 47 H 4.900822 6.914222 6.022156 4.939776 4.826481 48 H 3.547560 5.178754 4.598571 4.434775 4.737025 46 47 48 46 H 0.000000 47 H 1.776638 0.000000 48 H 1.771024 1.771523 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338041 0.0735407 0.0655834 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1396685509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0985618292 Hartrees. 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-44707.chk" B after Tr= 0.000020 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. SCF Done: E(RCAM-B3LYP) = -1794.79827039 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001095 -0.000000220 -0.000001408 2 9 -0.000000237 -0.000000484 -0.000000331 3 9 -0.000000261 0.000000355 0.000000293 4 8 -0.000000479 -0.000000825 0.000001657 5 7 -0.000000037 0.000000734 0.000000761 6 7 -0.000002213 0.000001775 -0.000001269 7 7 -0.000003853 -0.000002828 0.000001479 8 7 0.000001193 -0.000002355 0.000000124 9 7 0.000005230 -0.000003472 0.000005631 10 6 0.000003156 0.000001542 0.000000707 11 6 0.000002614 0.000002839 -0.000002460 12 6 0.000001063 -0.000002005 0.000001131 13 6 -0.000001789 0.000000581 -0.000001153 14 6 0.000001557 0.000002768 0.000004246 15 6 -0.000000131 -0.000001465 -0.000001048 16 6 -0.000000403 0.000001368 -0.000002025 17 6 -0.000002465 0.000000330 -0.000000139 18 6 0.000002369 -0.000000360 0.000001552 19 6 -0.000004026 0.000003284 -0.000005360 20 6 0.000001903 -0.000002212 0.000000428 21 6 0.000001141 -0.000000208 -0.000001887 22 6 -0.000000888 -0.000000134 -0.000001476 23 6 -0.000002327 0.000000457 -0.000000928 24 6 -0.000000732 0.000000378 0.000000455 25 6 -0.000002104 0.000001200 0.000000760 26 6 -0.000000196 0.000000159 0.000000442 27 6 0.000000279 0.000000183 0.000000731 28 6 0.000002351 -0.000000176 -0.000000738 29 6 -0.000000142 0.000000574 -0.000000817 30 6 -0.000000223 0.000000379 -0.000000711 31 6 0.000000514 0.000000672 0.000001365 32 1 -0.000000862 -0.000000076 0.000000490 33 1 -0.000000270 0.000000285 0.000000953 34 1 0.000000221 0.000000683 -0.000001499 35 1 -0.000001225 -0.000000789 -0.000000497 36 1 -0.000000297 -0.000000758 -0.000000121 37 1 0.000000042 -0.000000139 -0.000000205 38 1 0.000000196 -0.000000080 0.000000269 39 1 0.000000097 0.000000260 0.000000735 40 1 -0.000000169 0.000000458 0.000001802 41 1 -0.000000064 0.000000082 0.000000029 42 1 0.000000525 0.000000303 -0.000000244 43 1 0.000000073 -0.000000180 -0.000000041 44 1 0.000000602 0.000000755 -0.000000387 45 1 -0.000001022 -0.000001641 0.000000330 46 1 -0.000000114 -0.000000482 0.000000148 47 1 0.000000807 -0.000000752 -0.000001310 48 1 -0.000000498 -0.000000764 -0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005631 RMS 0.000001531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008465 RMS 0.000000970 Search for a local minimum. Step number 275 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 DE= 8.14D-11 DEPred=-4.61D-10 R=-1.77D-01 Trust test=-1.77D-01 RLast= 2.88D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 1 1 -1 1 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00201 0.00307 0.00339 0.00419 Eigenvalues --- 0.00488 0.00769 0.00870 0.00980 0.01225 Eigenvalues --- 0.01435 0.01518 0.01570 0.01696 0.01818 Eigenvalues --- 0.01862 0.01940 0.01992 0.02015 0.02084 Eigenvalues --- 0.02105 0.02161 0.02174 0.02211 0.02248 Eigenvalues --- 0.02309 0.02403 0.02549 0.02629 0.02794 Eigenvalues --- 0.03212 0.03331 0.03670 0.03846 0.04154 Eigenvalues --- 0.04467 0.04582 0.04731 0.05151 0.05315 Eigenvalues --- 0.05370 0.05513 0.05639 0.06005 0.06386 Eigenvalues --- 0.07107 0.07354 0.08024 0.08417 0.10591 Eigenvalues --- 0.11456 0.12381 0.12972 0.13386 0.13453 Eigenvalues --- 0.13731 0.14296 0.14879 0.14919 0.15070 Eigenvalues --- 0.15336 0.15469 0.15580 0.16038 0.16170 Eigenvalues --- 0.16703 0.16858 0.17805 0.18661 0.19147 Eigenvalues --- 0.19391 0.20424 0.20597 0.21164 0.21469 Eigenvalues --- 0.22090 0.22223 0.22257 0.22603 0.22877 Eigenvalues --- 0.23399 0.23479 0.23928 0.24715 0.26099 Eigenvalues --- 0.27105 0.27814 0.28181 0.28400 0.29588 Eigenvalues --- 0.30308 0.30789 0.31422 0.31890 0.32675 Eigenvalues --- 0.33189 0.33697 0.34328 0.34834 0.34964 Eigenvalues --- 0.35062 0.35197 0.35265 0.35482 0.35544 Eigenvalues --- 0.35605 0.35881 0.36287 0.36616 0.36826 Eigenvalues --- 0.37082 0.37503 0.37950 0.38739 0.39009 Eigenvalues --- 0.39706 0.40564 0.40723 0.41967 0.42995 Eigenvalues --- 0.43588 0.44457 0.44807 0.45483 0.46318 Eigenvalues --- 0.46963 0.47688 0.49182 0.49337 0.50223 Eigenvalues --- 0.50649 0.51257 0.52965 0.53463 0.55870 Eigenvalues --- 0.59565 0.63271 1.26194 Eigenvalue 1 is 3.61D-08 Eigenvector: D66 D68 D64 D65 D67 1 -0.30684 -0.28583 -0.28176 -0.21135 -0.19034 D63 D39 D41 D42 D44 1 -0.18628 0.17896 0.17495 0.16713 0.16312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 275 274 273 272 271 270 269 268 267 266 RFO step: Lambda=-6.50568215D-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. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44943 0.28250 0.26807 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00049043 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00002 -0.00005 -0.00002 3.28310 R2 3.25236 -0.00000 0.00001 0.00000 0.00001 3.25238 R3 2.56799 0.00000 0.00001 0.00001 0.00002 2.56801 R4 2.53437 -0.00000 -0.00001 0.00004 0.00003 2.53439 R5 2.65095 -0.00000 -0.00001 -0.00003 -0.00004 2.65091 R6 1.84005 -0.00000 -0.00001 0.00004 0.00004 1.84008 R7 2.55415 -0.00000 0.00001 0.00007 0.00008 2.55422 R8 2.54569 0.00000 0.00002 -0.00006 -0.00005 2.54565 R9 2.72666 0.00000 -0.00000 0.00008 0.00007 2.72673 R10 2.48936 0.00000 0.00001 0.00005 0.00006 2.48942 R11 2.56827 -0.00000 -0.00000 -0.00008 -0.00008 2.56819 R12 2.48547 -0.00000 -0.00001 0.00004 0.00004 2.48551 R13 2.45420 0.00000 -0.00001 -0.00003 -0.00003 2.45417 R14 2.60920 0.00000 -0.00002 0.00006 0.00004 2.60925 R15 2.18566 0.00001 0.00002 -0.00000 0.00002 2.18568 R16 2.04181 -0.00000 -0.00000 -0.00007 -0.00007 2.04174 R17 2.04206 -0.00000 -0.00001 0.00000 -0.00001 2.04205 R18 2.93059 0.00000 0.00003 0.00006 0.00008 2.93067 R19 2.06057 0.00000 0.00000 0.00004 0.00004 2.06061 R20 2.05880 0.00000 -0.00000 0.00006 0.00006 2.05887 R21 2.95058 0.00000 -0.00001 0.00011 0.00011 2.95069 R22 2.87829 0.00000 -0.00001 0.00000 -0.00001 2.87828 R23 2.89796 0.00000 0.00001 0.00014 0.00015 2.89811 R24 2.84359 -0.00000 0.00002 -0.00006 -0.00004 2.84355 R25 2.06385 0.00000 0.00001 -0.00005 -0.00004 2.06381 R26 2.06136 -0.00000 0.00000 0.00002 0.00003 2.06138 R27 2.06391 -0.00000 -0.00001 -0.00003 -0.00004 2.06388 R28 2.06258 0.00000 0.00000 -0.00006 -0.00005 2.06253 R29 2.57710 0.00000 0.00001 -0.00005 -0.00004 2.57706 R30 2.03926 0.00000 0.00001 -0.00005 -0.00004 2.03922 R31 2.78286 -0.00000 -0.00001 0.00010 0.00009 2.78295 R32 2.71120 0.00000 0.00001 -0.00000 0.00001 2.71121 R33 2.64195 -0.00000 -0.00001 -0.00001 -0.00003 2.64192 R34 2.64077 -0.00000 -0.00002 -0.00001 -0.00003 2.64074 R35 2.61441 -0.00000 -0.00001 -0.00002 -0.00003 2.61438 R36 2.04903 -0.00000 0.00000 -0.00002 -0.00002 2.04901 R37 2.64087 -0.00000 -0.00000 -0.00001 -0.00001 2.64086 R38 2.04821 0.00000 0.00000 0.00000 0.00001 2.04822 R39 2.63930 -0.00000 -0.00001 0.00001 0.00000 2.63930 R40 2.61617 -0.00000 0.00001 0.00002 0.00002 2.61619 R41 2.04824 -0.00000 0.00001 -0.00001 -0.00000 2.04824 R42 2.04645 -0.00000 -0.00001 -0.00004 -0.00005 2.04640 R43 2.62958 0.00000 0.00001 -0.00000 0.00001 2.62958 R44 2.63054 0.00000 0.00001 -0.00010 -0.00009 2.63045 R45 2.61577 0.00000 0.00000 -0.00000 0.00000 2.61577 R46 2.04317 -0.00000 0.00001 0.00007 0.00008 2.04325 R47 2.61484 0.00000 -0.00001 -0.00004 -0.00005 2.61479 R48 2.62515 0.00000 0.00000 -0.00003 -0.00003 2.62512 R49 2.04654 0.00000 -0.00001 -0.00001 -0.00002 2.04652 R50 2.61110 0.00000 0.00000 -0.00008 -0.00008 2.61102 R51 2.04715 -0.00000 -0.00000 -0.00003 -0.00004 2.04711 A1 1.55983 0.00000 -0.00001 0.00001 0.00001 1.55984 A2 1.87129 0.00000 0.00001 0.00006 0.00006 1.87136 A3 1.91139 -0.00000 -0.00000 -0.00014 -0.00015 1.91124 A4 2.10249 -0.00000 -0.00000 0.00012 0.00011 2.10260 A5 2.26615 0.00000 0.00001 0.00002 0.00003 2.26618 A6 1.78735 0.00000 0.00001 0.00006 0.00007 1.78743 A7 1.78766 0.00000 0.00002 -0.00007 -0.00004 1.78761 A8 1.96260 -0.00000 0.00001 0.00002 0.00003 1.96263 A9 2.00996 -0.00000 -0.00002 0.00000 -0.00002 2.00994 A10 2.12365 0.00000 0.00001 -0.00001 -0.00000 2.12365 A11 2.14956 0.00000 0.00001 0.00001 0.00002 2.14958 A12 1.92836 -0.00000 -0.00001 0.00015 0.00013 1.92849 A13 2.14303 0.00000 0.00000 -0.00012 -0.00012 2.14291 A14 2.21180 0.00000 0.00001 -0.00003 -0.00002 2.21178 A15 1.95290 0.00000 0.00001 0.00006 0.00008 1.95298 A16 1.91094 -0.00000 0.00000 -0.00013 -0.00012 1.91082 A17 1.85397 0.00000 0.00000 -0.00004 -0.00003 1.85394 A18 1.92479 -0.00000 -0.00001 0.00002 0.00001 1.92481 A19 1.91806 -0.00000 -0.00000 0.00006 0.00006 1.91812 A20 1.90135 0.00000 -0.00001 0.00002 0.00001 1.90136 A21 1.91807 0.00000 0.00001 0.00006 0.00007 1.91814 A22 1.92543 -0.00000 -0.00001 -0.00017 -0.00018 1.92525 A23 1.86601 -0.00000 0.00000 -0.00002 -0.00001 1.86600 A24 1.91940 -0.00000 0.00000 0.00009 0.00010 1.91950 A25 1.90637 -0.00000 -0.00001 0.00011 0.00011 1.90648 A26 1.92781 0.00000 0.00000 -0.00008 -0.00008 1.92773 A27 1.93838 0.00000 0.00000 0.00008 0.00008 1.93846 A28 1.92828 0.00000 -0.00002 -0.00018 -0.00020 1.92808 A29 1.88522 0.00000 0.00002 -0.00002 0.00000 1.88522 A30 1.91051 -0.00000 0.00001 -0.00008 -0.00007 1.91044 A31 1.90816 -0.00000 0.00000 -0.00004 -0.00004 1.90813 A32 1.89248 -0.00000 -0.00001 0.00024 0.00023 1.89271 A33 1.91398 -0.00000 0.00001 -0.00002 -0.00002 1.91397 A34 1.93144 0.00000 0.00000 0.00006 0.00006 1.93151 A35 1.92999 0.00000 0.00000 0.00001 0.00001 1.93000 A36 1.90150 -0.00000 -0.00000 -0.00003 -0.00004 1.90146 A37 1.89357 -0.00000 -0.00001 0.00002 0.00001 1.89358 A38 1.89264 -0.00000 -0.00000 -0.00003 -0.00004 1.89260 A39 1.98376 -0.00000 -0.00000 -0.00001 -0.00001 1.98375 A40 2.13782 -0.00000 -0.00003 0.00016 0.00013 2.13795 A41 2.16146 0.00000 0.00003 -0.00016 -0.00013 2.16134 A42 1.92862 -0.00000 -0.00000 0.00001 0.00001 1.92863 A43 2.11514 0.00000 -0.00002 -0.00001 -0.00003 2.11511 A44 2.23918 -0.00000 0.00002 -0.00000 0.00002 2.23920 A45 1.98988 -0.00000 0.00000 -0.00003 -0.00003 1.98985 A46 2.08302 0.00000 0.00002 0.00002 0.00004 2.08306 A47 2.21023 -0.00000 -0.00002 0.00001 -0.00001 2.21022 A48 2.11537 -0.00000 -0.00001 0.00004 0.00003 2.11540 A49 2.09193 0.00000 0.00001 0.00000 0.00001 2.09194 A50 2.07588 0.00000 -0.00000 -0.00004 -0.00004 2.07584 A51 2.10804 0.00000 0.00001 0.00004 0.00005 2.10809 A52 2.09622 -0.00000 0.00001 0.00000 0.00001 2.09623 A53 2.07874 -0.00000 -0.00001 -0.00005 -0.00006 2.07868 A54 2.09142 -0.00000 -0.00000 -0.00000 -0.00001 2.09141 A55 2.10213 0.00000 0.00001 0.00002 0.00003 2.10216 A56 2.08960 -0.00000 -0.00001 -0.00002 -0.00003 2.08957 A57 2.09401 0.00000 -0.00001 0.00005 0.00005 2.09406 A58 2.09751 -0.00000 0.00001 -0.00005 -0.00004 2.09747 A59 2.09166 -0.00000 -0.00000 -0.00001 -0.00001 2.09165 A60 2.09290 -0.00000 -0.00000 -0.00001 -0.00002 2.09288 A61 2.08974 -0.00000 -0.00000 -0.00004 -0.00005 2.08969 A62 2.10055 0.00000 0.00001 0.00006 0.00007 2.10062 A63 2.10640 0.00000 0.00000 0.00003 0.00003 2.10643 A64 2.08100 -0.00000 0.00001 -0.00001 0.00000 2.08100 A65 2.09578 -0.00000 -0.00001 -0.00002 -0.00003 2.09574 A66 2.10508 -0.00000 0.00000 0.00006 0.00006 2.10514 A67 2.13234 0.00000 -0.00000 -0.00007 -0.00007 2.13227 A68 2.04530 -0.00000 -0.00000 0.00001 0.00000 2.04531 A69 2.09118 0.00000 0.00000 -0.00003 -0.00002 2.09115 A70 2.09001 -0.00000 -0.00001 0.00008 0.00007 2.09008 A71 2.10194 -0.00000 0.00000 -0.00005 -0.00005 2.10189 A72 2.07173 0.00000 0.00000 -0.00003 -0.00002 2.07171 A73 2.07411 0.00000 -0.00000 0.00003 0.00003 2.07414 A74 2.13734 -0.00000 -0.00000 -0.00000 -0.00001 2.13734 A75 2.06441 -0.00000 0.00000 -0.00000 0.00000 2.06441 A76 2.09257 -0.00000 -0.00000 0.00002 0.00001 2.09258 A77 2.12621 0.00000 -0.00000 -0.00001 -0.00001 2.12619 A78 2.07805 0.00000 0.00000 -0.00000 0.00000 2.07805 A79 2.12719 -0.00000 0.00001 -0.00001 -0.00000 2.12718 A80 2.07795 -0.00000 -0.00001 0.00001 0.00000 2.07795 A81 2.07980 0.00000 -0.00000 -0.00008 -0.00009 2.07971 A82 2.05326 -0.00000 0.00001 0.00005 0.00007 2.05333 A83 2.15009 -0.00000 -0.00001 0.00003 0.00002 2.15011 A84 3.13951 -0.00000 0.00002 -0.00017 -0.00015 3.13936 A85 3.14452 0.00000 -0.00004 -0.00004 -0.00009 3.14444 D1 -0.00088 0.00000 -0.00004 0.00025 0.00021 -0.00067 D2 3.12334 -0.00000 0.00007 -0.00016 -0.00009 3.12325 D3 0.00785 0.00000 0.00004 -0.00021 -0.00017 0.00768 D4 -3.11158 0.00000 -0.00002 -0.00025 -0.00027 -3.11184 D5 1.15829 0.00000 -0.00004 0.00026 0.00022 1.15851 D6 -0.96100 0.00000 -0.00004 0.00021 0.00018 -0.96083 D7 -3.05786 -0.00000 -0.00004 0.00042 0.00038 -3.05748 D8 0.00897 -0.00000 0.00001 0.00003 0.00004 0.00902 D9 3.07335 0.00000 0.00004 -0.00004 0.00000 3.07335 D10 -0.01112 0.00000 -0.00000 -0.00019 -0.00019 -0.01131 D11 3.13153 0.00000 0.00002 0.00025 0.00028 3.13181 D12 -3.06601 0.00000 -0.00003 -0.00012 -0.00015 -3.06616 D13 0.07664 0.00000 -0.00001 0.00032 0.00032 0.07696 D14 -1.59049 -0.00000 -0.00002 -0.00025 -0.00027 -1.59076 D15 2.55322 -0.00000 -0.00002 -0.00023 -0.00025 2.55297 D16 0.50268 -0.00000 -0.00002 -0.00016 -0.00018 0.50250 D17 1.45627 0.00000 0.00001 -0.00034 -0.00033 1.45594 D18 -0.68320 -0.00000 0.00001 -0.00032 -0.00031 -0.68351 D19 -2.73375 -0.00000 0.00002 -0.00025 -0.00024 -2.73399 D20 -0.00429 0.00000 -0.00002 0.00014 0.00012 -0.00418 D21 3.13073 0.00000 0.00001 -0.00003 -0.00002 3.13071 D22 -0.00208 -0.00000 0.00002 -0.00025 -0.00023 -0.00231 D23 -3.13699 0.00000 -0.00002 -0.00008 -0.00009 -3.13708 D24 0.00781 -0.00000 -0.00001 0.00025 0.00025 0.00805 D25 -3.13489 -0.00000 -0.00004 -0.00021 -0.00025 -3.13514 D26 -0.00635 -0.00000 0.00003 -0.00021 -0.00018 -0.00653 D27 -3.13031 0.00000 -0.00008 0.00019 0.00012 -3.13019 D28 0.01276 0.00000 0.00000 0.00005 0.00005 0.01281 D29 -3.13990 0.00000 -0.00001 0.00017 0.00015 -3.13974 D30 0.88828 0.00000 -0.00009 0.00040 0.00031 0.88858 D31 3.01117 0.00000 -0.00010 0.00028 0.00018 3.01136 D32 -1.15369 0.00000 -0.00010 0.00031 0.00022 -1.15348 D33 3.01984 0.00000 -0.00008 0.00029 0.00021 3.02005 D34 -1.14045 -0.00000 -0.00009 0.00018 0.00009 -1.14036 D35 0.97787 0.00000 -0.00009 0.00021 0.00012 0.97799 D36 -1.16693 -0.00000 -0.00010 0.00036 0.00026 -1.16667 D37 0.95597 -0.00000 -0.00011 0.00025 0.00014 0.95611 D38 3.07428 -0.00000 -0.00011 0.00028 0.00017 3.07446 D39 -1.01743 0.00000 0.00001 0.00057 0.00058 -1.01685 D40 1.10609 -0.00000 0.00000 0.00040 0.00041 1.10650 D41 -3.10976 0.00000 -0.00001 0.00058 0.00057 -3.10919 D42 -3.13593 0.00000 0.00000 0.00055 0.00055 -3.13538 D43 -1.01241 0.00000 -0.00000 0.00038 0.00038 -1.01203 D44 1.05492 0.00000 -0.00002 0.00056 0.00054 1.05546 D45 1.04181 0.00000 0.00001 0.00040 0.00040 1.04222 D46 -3.11785 -0.00000 0.00000 0.00023 0.00023 -3.11762 D47 -1.05052 0.00000 -0.00001 0.00041 0.00040 -1.05013 D48 -0.03145 -0.00000 -0.00003 -0.00000 -0.00003 -0.03149 D49 -3.13954 0.00000 -0.00003 0.00018 0.00014 -3.13940 D50 2.04319 -0.00000 -0.00002 0.00012 0.00010 2.04330 D51 -1.06490 0.00000 -0.00002 0.00030 0.00028 -1.06462 D52 -2.12678 0.00000 -0.00002 0.00026 0.00024 -2.12654 D53 1.04831 0.00000 -0.00002 0.00044 0.00042 1.04873 D54 0.99090 0.00000 0.00005 -0.00034 -0.00029 0.99061 D55 3.08909 0.00000 0.00005 -0.00036 -0.00030 3.08879 D56 -1.09656 -0.00000 0.00005 -0.00035 -0.00030 -1.09685 D57 -1.14297 -0.00000 0.00007 -0.00011 -0.00004 -1.14301 D58 0.95523 -0.00000 0.00008 -0.00013 -0.00005 0.95517 D59 3.05276 -0.00000 0.00007 -0.00012 -0.00005 3.05271 D60 3.06953 0.00000 0.00008 -0.00033 -0.00026 3.06927 D61 -1.11546 0.00000 0.00008 -0.00035 -0.00027 -1.11574 D62 0.98207 0.00000 0.00008 -0.00035 -0.00027 0.98181 D63 2.39218 0.00000 -0.00008 -0.00052 -0.00060 2.39158 D64 -0.76857 -0.00000 0.00004 -0.00096 -0.00093 -0.76949 D65 -1.75111 0.00000 -0.00009 -0.00059 -0.00067 -1.75179 D66 1.37133 0.00000 0.00003 -0.00103 -0.00100 1.37033 D67 0.32928 -0.00000 -0.00008 -0.00054 -0.00062 0.32866 D68 -2.83146 -0.00000 0.00003 -0.00098 -0.00095 -2.83241 D69 -0.01315 -0.00000 -0.00003 0.00014 0.00011 -0.01304 D70 3.14046 -0.00000 -0.00001 0.00001 -0.00000 3.14046 D71 3.10429 -0.00000 0.00003 0.00018 0.00021 3.10450 D72 -0.02528 -0.00000 0.00005 0.00005 0.00010 -0.02518 D73 2.85359 0.00000 -0.00008 0.00034 0.00026 2.85385 D74 -0.28898 0.00000 -0.00006 0.00039 0.00033 -0.28865 D75 -0.30061 0.00000 -0.00010 0.00048 0.00038 -0.30022 D76 2.84001 0.00000 -0.00007 0.00052 0.00045 2.84046 D77 3.12811 -0.00000 -0.00002 0.00036 0.00034 3.12845 D78 -0.03433 -0.00000 -0.00005 -0.00004 -0.00009 -0.03441 D79 -0.01252 -0.00000 -0.00004 0.00032 0.00027 -0.01224 D80 3.10823 -0.00000 -0.00007 -0.00008 -0.00015 3.10808 D81 -3.13129 -0.00000 0.00002 -0.00010 -0.00008 -3.13137 D82 0.00514 0.00000 0.00003 -0.00016 -0.00013 0.00502 D83 0.00935 0.00000 0.00004 -0.00005 -0.00001 0.00934 D84 -3.13740 0.00000 0.00006 -0.00012 -0.00006 -3.13747 D85 0.00666 0.00000 0.00001 -0.00028 -0.00027 0.00639 D86 3.13845 -0.00000 -0.00004 -0.00021 -0.00025 3.13820 D87 -3.11430 0.00000 0.00004 0.00011 0.00016 -3.11414 D88 0.01750 -0.00000 -0.00002 0.00019 0.00017 0.01767 D89 3.14112 -0.00000 -0.00003 -0.00008 -0.00010 3.14101 D90 0.00250 0.00000 0.00001 -0.00002 -0.00001 0.00249 D91 0.00925 0.00000 0.00003 -0.00015 -0.00012 0.00913 D92 -3.12937 0.00000 0.00007 -0.00009 -0.00002 -3.12939 D93 3.13896 0.00000 0.00003 0.00034 0.00036 3.13932 D94 -0.00105 -0.00000 0.00002 0.00008 0.00010 -0.00095 D95 -0.00562 -0.00000 -0.00001 0.00028 0.00027 -0.00535 D96 3.13756 -0.00000 -0.00002 0.00003 0.00000 3.13756 D97 -0.00038 0.00000 -0.00002 -0.00024 -0.00026 -0.00064 D98 -3.13677 -0.00000 -0.00003 -0.00018 -0.00021 -3.13698 D99 3.13962 0.00000 -0.00000 0.00001 0.00001 3.13962 D100 0.00323 -0.00000 -0.00002 0.00008 0.00006 0.00329 D101 -3.11104 0.00000 0.00001 0.00010 0.00010 -3.11094 D102 0.01923 0.00000 -0.00001 0.00010 0.00009 0.01932 D103 -0.00132 -0.00000 0.00001 -0.00008 -0.00007 -0.00139 D104 3.12895 0.00000 -0.00001 -0.00007 -0.00008 3.12887 D105 -0.02423 -0.00000 -0.00002 -0.00001 -0.00003 -0.02426 D106 3.10848 0.00000 0.00001 0.00010 0.00011 3.10858 D107 -3.13341 -0.00000 -0.00003 0.00017 0.00014 -3.13327 D108 -0.00070 0.00000 0.00001 0.00027 0.00028 -0.00043 D109 -3.14079 0.00000 0.00000 0.00012 0.00012 -3.14067 D110 0.00246 -0.00000 -0.00001 -0.00021 -0.00022 0.00224 D111 0.01220 0.00000 0.00002 0.00011 0.00013 0.01233 D112 -3.12773 -0.00000 0.00001 -0.00022 -0.00021 -3.12794 D113 -3.14141 -0.00000 -0.00002 -0.00002 -0.00004 -3.14145 D114 -0.00177 -0.00000 -0.00002 -0.00002 -0.00004 -0.00180 D115 -0.00148 0.00000 -0.00001 0.00031 0.00030 -0.00118 D116 3.13816 0.00000 -0.00001 0.00031 0.00030 3.13846 D117 -0.00055 0.00000 0.00002 -0.00012 -0.00009 -0.00065 D118 3.14122 0.00000 0.00001 -0.00005 -0.00004 3.14118 D119 -3.14016 0.00000 0.00003 -0.00012 -0.00010 -3.14025 D120 0.00161 0.00000 0.00001 -0.00005 -0.00004 0.00157 D121 3.13449 0.00000 0.00001 -0.00007 -0.00006 3.13443 D122 0.00166 -0.00000 -0.00002 -0.00017 -0.00020 0.00146 D123 -0.00728 0.00000 0.00003 -0.00014 -0.00011 -0.00739 D124 -3.14011 -0.00000 -0.00001 -0.00024 -0.00025 -3.14035 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.002855 0.000006 NO RMS Displacement 0.000490 0.000004 NO Predicted change in Energy=-1.636459D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003700 7.876847 6.630828 2 9 0 -2.036661 10.798920 2.860014 3 9 0 2.342590 9.517180 -0.057282 4 8 0 1.068469 8.394058 4.422607 5 7 0 1.131939 11.116527 5.112806 6 7 0 2.111132 10.810736 5.992917 7 7 0 2.805431 12.411117 4.557150 8 7 0 -0.505745 7.375114 6.474675 9 7 0 3.789948 4.383247 12.017926 10 6 0 3.087338 11.613019 5.620410 11 6 0 1.570968 12.065246 4.263183 12 6 0 -0.112884 10.386880 5.120555 13 6 0 -0.073839 9.166333 4.164597 14 6 0 -1.363117 8.304550 4.346731 15 6 0 -1.346243 7.084253 3.417988 16 6 0 -1.492555 7.846386 5.774171 17 6 0 -2.215705 7.206839 8.006431 18 6 0 -0.890337 7.012989 7.750386 19 6 0 3.003232 4.832071 11.298631 20 6 0 0.112193 6.460963 8.677189 21 6 0 -0.129511 6.399269 10.052798 22 6 0 0.812171 5.864740 10.913905 23 6 0 2.024070 5.386400 10.408488 24 6 0 2.279864 5.453032 9.037074 25 6 0 1.330065 5.986529 8.182732 26 6 0 0.039005 9.658033 2.727448 27 6 0 1.155353 9.346381 1.957412 28 6 0 1.257593 9.832271 0.665327 29 6 0 0.283563 10.631305 0.093132 30 6 0 -0.835303 10.950644 0.852021 31 6 0 -0.934237 10.461724 2.140527 32 1 0 4.036439 11.629364 6.136445 33 1 0 0.961511 12.462367 3.464079 34 1 0 0.964375 8.013922 5.313008 35 1 0 -2.224775 8.930639 4.105310 36 1 0 -2.763545 6.976256 8.907085 37 1 0 -1.054972 6.790436 10.460465 38 1 0 0.620340 5.822494 11.979827 39 1 0 3.221953 5.084936 8.647500 40 1 0 1.523870 6.035561 7.118434 41 1 0 1.942377 8.734673 2.376324 42 1 0 0.407544 10.991124 -0.920767 43 1 0 -1.632600 11.571908 0.462342 44 1 0 -0.928547 11.056353 4.845718 45 1 0 -0.261981 10.050203 6.145953 46 1 0 -0.448390 6.493475 3.604453 47 1 0 -2.224574 6.457930 3.588461 48 1 0 -1.343473 7.397766 2.372547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867516 0.000000 3 F 8.718046 5.415839 0.000000 4 O 4.661148 4.226925 4.791054 0.000000 5 N 5.468402 3.900766 5.545575 2.809314 0.000000 6 N 5.930948 5.198020 6.191266 3.064858 1.351637 7 N 7.655439 5.378226 5.466450 4.378573 2.187531 8 N 2.552626 5.208832 7.440963 2.779816 4.305214 9 N 9.347712 12.608632 13.200863 9.010101 10.004137 10 C 7.216694 5.876897 6.097818 3.984003 2.080325 11 C 6.638977 4.072770 5.074885 3.708847 1.347099 12 C 4.115581 2.996789 5.796183 2.419518 1.442924 13 C 4.040935 2.867046 4.877139 1.402799 2.481181 14 C 2.844564 2.980918 5.882013 2.434415 3.836586 15 C 3.701041 3.819262 5.621755 2.925010 5.027229 16 C 1.737340 4.183996 7.176750 2.947119 4.244902 17 C 1.721084 6.278592 9.546685 5.003906 5.904697 18 C 2.542826 6.289919 8.813767 4.101022 5.280668 19 C 8.194039 11.498438 12.302173 7.981902 9.014464 20 C 3.987619 7.568023 9.518725 4.769987 5.951384 21 C 4.706811 8.644669 10.864915 6.092075 6.946027 22 C 6.078996 9.865452 11.664024 6.971376 7.831747 23 C 6.763986 10.137277 11.255983 6.766827 7.853311 24 C 6.291339 9.239426 9.961353 5.604499 6.985183 25 C 4.976266 7.926240 9.021560 4.472490 5.981687 26 C 5.259948 2.372254 3.616776 2.351806 3.001940 27 C 6.426357 3.621259 2.344718 2.644174 3.618077 28 C 7.587457 4.074699 1.341143 4.027578 4.630894 29 C 7.818862 3.614854 2.345952 4.936163 5.113933 30 C 6.895273 2.344849 3.602867 4.786394 4.695940 31 C 5.579164 1.358934 4.057108 3.673413 3.678626 32 H 7.993082 6.950338 6.759638 4.713099 3.122012 33 H 6.839458 3.481521 4.793902 4.181072 2.135096 34 H 4.183427 4.772800 5.744500 0.973731 3.113570 35 H 2.845249 2.253136 6.207418 3.351724 4.130458 36 H 2.459692 7.190841 10.624914 6.066715 6.834705 37 H 4.432149 8.648614 11.384269 6.598206 7.217693 38 H 6.779810 10.723594 12.708614 7.995332 8.685879 39 H 7.114808 9.684918 9.807717 5.782517 7.296733 40 H 4.911922 7.314446 8.017661 3.610731 5.476529 41 H 6.580300 4.508638 2.587456 2.251002 3.717308 42 H 8.852226 4.506150 2.581186 5.977727 6.078197 43 H 7.320083 2.551393 4.504892 5.751366 5.429260 44 H 4.195490 2.288495 6.091700 3.354834 2.078596 45 H 3.532082 3.808867 6.748928 2.735477 2.036529 46 H 4.195506 4.649048 5.508236 2.565629 5.113236 47 H 3.446210 4.405694 6.596169 3.910054 5.940735 48 H 4.595523 3.505136 4.897249 3.318555 5.240789 6 7 8 9 10 6 N 0.000000 7 N 2.259358 0.000000 8 N 4.345531 6.324723 0.000000 9 N 8.968376 11.003597 7.624426 0.000000 10 C 1.317345 1.359026 5.621375 9.679436 0.000000 11 C 2.203986 1.315273 5.585766 11.138807 2.084695 12 C 2.426297 3.596043 3.325465 9.942305 3.463335 13 C 3.289516 4.355791 2.954906 9.974043 4.254257 14 C 4.589260 5.855336 2.475295 10.038821 5.689884 15 C 5.698279 6.849056 3.183453 10.374721 6.709473 16 C 4.671379 6.386751 1.298691 8.881590 5.931828 17 C 5.980287 8.012107 2.301859 7.754523 7.295874 18 C 5.149796 7.279783 1.380755 6.858025 6.443522 19 C 8.043064 10.145374 6.484638 1.156612 8.844802 20 C 5.488314 7.722213 2.463449 5.385473 6.688727 21 C 6.400324 8.657848 3.727839 4.825788 7.561572 22 C 7.096921 9.340046 4.870820 3.504403 8.138807 23 C 6.994874 9.175801 5.082306 2.591319 7.926350 24 C 6.164443 8.292218 4.244985 3.508600 7.090208 25 C 5.355215 7.523090 2.866325 4.830140 6.427355 26 C 4.035557 4.310498 4.421559 11.322805 4.635033 27 C 4.398085 4.344422 5.201039 11.523356 4.720992 28 C 5.483534 4.918591 6.549467 12.844695 5.574216 29 C 6.178970 5.427246 7.207626 13.911638 6.275007 30 C 5.927046 5.395916 6.671377 13.755039 6.209943 31 C 4.923108 4.860588 5.338128 12.523131 5.441335 32 H 2.097036 2.149579 6.232534 9.335887 1.080441 33 H 3.231801 2.144172 6.090704 12.101262 3.144884 34 H 3.098306 4.826607 1.979596 8.131518 4.189865 35 H 5.089000 6.133585 3.314908 10.930012 6.140785 36 H 6.852598 8.914771 3.342659 7.703850 8.156877 37 H 6.793085 9.019085 4.065712 5.629697 7.990130 38 H 7.933984 10.162712 5.829699 3.481279 8.947539 39 H 6.408238 8.401034 4.884856 3.489235 7.197032 40 H 4.941049 6.989298 2.515584 5.645377 5.983022 41 H 4.173519 4.360860 4.963687 10.738199 4.485522 42 H 7.122765 6.146041 8.282644 14.916919 7.096129 43 H 6.721769 6.096544 7.418291 14.649655 6.991793 44 H 3.258227 3.982619 4.047690 10.873597 4.127634 45 H 2.496697 4.184163 2.706212 9.111124 3.733166 46 H 5.558296 6.820078 3.003124 9.654176 6.540274 47 H 6.597475 7.853645 3.482217 10.560998 7.675948 48 H 6.057206 6.864370 4.186855 11.334579 6.924526 11 12 13 14 15 11 C 0.000000 12 C 2.527322 0.000000 13 C 3.334488 1.550844 0.000000 14 C 4.770605 2.549115 1.561436 0.000000 15 C 5.833933 3.915004 2.551763 1.533614 0.000000 16 C 5.428355 2.963919 2.519076 1.504744 2.480696 17 C 7.207976 4.781506 4.815277 3.914752 4.671702 18 C 6.613918 4.347825 4.261625 3.671038 4.356903 19 C 10.191552 8.873257 8.896552 8.913587 9.278728 20 C 7.281446 5.302181 5.264705 4.932364 5.493152 21 C 8.277353 6.342581 6.506201 6.140935 6.780143 22 C 9.124371 7.407319 7.565625 7.335688 7.895235 23 C 9.087192 7.585091 7.594425 7.532167 7.944105 24 C 8.186205 6.738488 6.562740 6.588003 6.883579 25 C 7.236829 5.551767 5.312956 5.228896 5.574083 26 C 3.240381 2.506242 1.523121 2.533760 3.003348 27 C 3.589087 3.563220 2.532784 3.624492 3.675389 28 C 4.246051 4.694130 3.802772 4.770198 4.680674 29 C 4.593791 5.048950 4.341740 5.120395 5.127623 30 C 4.320707 4.365788 3.838848 4.415133 4.668429 31 C 3.654176 3.092053 2.552485 3.115233 3.634415 32 H 3.126924 4.448897 5.181611 6.588830 7.551246 33 H 1.080607 2.864592 3.525127 4.844627 5.852518 34 H 4.228867 2.613131 1.929971 2.536804 3.129591 35 H 4.925277 2.758885 2.164624 1.092120 2.157168 36 H 8.139512 5.744229 5.875556 4.952009 5.670149 37 H 8.551344 6.506656 6.800402 6.305968 7.054619 38 H 9.971071 8.271689 8.528831 8.267942 8.874941 39 H 8.406707 7.188260 6.900468 7.062960 7.225890 40 H 6.671715 5.060085 4.591248 4.600581 4.799021 41 H 3.845894 3.805876 2.729355 3.872183 3.824131 42 H 5.420390 6.093729 5.424253 6.172476 6.096246 43 H 4.995260 5.041109 4.682224 5.082984 5.381161 44 H 2.757678 1.090430 2.183262 2.830241 4.241517 45 H 3.311333 1.089505 2.177704 2.738066 4.173042 46 H 5.962916 4.191626 2.756486 2.160484 1.090838 47 H 6.804659 4.716269 3.506143 2.174186 1.092156 48 H 5.818405 4.242723 2.819795 2.172566 1.091442 16 17 18 19 20 16 C 0.000000 17 C 2.432067 0.000000 18 C 2.227699 1.363721 0.000000 19 C 7.734200 6.611762 5.701432 0.000000 20 C 3.594735 2.534828 1.472671 4.228872 0.000000 21 C 4.717911 3.031830 2.501321 3.717834 1.398044 22 C 5.971226 4.407115 3.771586 2.452584 2.418337 23 C 6.316255 5.201881 4.266740 1.434710 2.794165 24 C 5.532253 4.934389 3.760214 2.454281 2.417487 25 C 4.150592 3.754027 2.484095 3.720361 1.397422 26 C 3.861381 6.241773 5.752377 10.273350 6.754703 27 C 4.881500 7.247916 6.571766 10.538122 7.387097 28 C 6.132482 8.535133 7.922122 11.879243 8.767416 29 C 6.571497 8.977394 8.550075 12.907010 9.545006 30 C 5.856276 8.191897 7.943274 12.700510 9.071286 31 C 4.511661 6.829734 6.585303 11.448472 7.734924 32 H 6.709094 7.883202 6.941819 8.597609 6.969035 33 H 5.715440 7.638602 7.176176 11.125208 7.994667 34 H 2.505443 4.244858 3.222210 7.078757 3.802053 35 H 2.120577 4.265010 4.329513 9.791536 5.697613 36 H 3.491088 1.079109 2.201865 6.600965 2.930571 37 H 4.823677 2.746448 2.724181 4.583310 2.156594 38 H 6.860804 5.074193 4.646245 2.668922 3.401952 39 H 6.173185 5.872100 4.629593 2.672129 3.400727 40 H 3.766291 4.018065 2.680135 4.594665 2.145581 41 H 4.912553 7.163939 6.314191 9.796085 6.944078 42 H 7.636881 10.044755 9.628030 13.927858 10.617454 43 H 6.489581 8.735395 8.628458 13.577242 9.831061 44 H 3.388808 5.144477 4.978690 9.789825 6.072966 45 H 2.551342 3.919584 3.491949 8.027491 4.407925 46 H 2.761942 4.796842 4.201663 8.595018 5.103720 47 H 2.690909 4.481005 4.405667 9.456220 5.599611 48 H 3.434317 5.704199 5.410595 10.254346 6.537971 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.406310 1.397481 0.000000 24 C 2.780674 2.417875 1.396656 0.000000 25 C 2.407875 2.782508 2.407445 1.384427 0.000000 26 C 8.019269 9.055657 9.010311 7.906634 6.701261 27 C 8.710431 9.615527 9.373196 8.157469 7.076279 28 C 10.091292 10.998775 10.736967 9.503101 8.444310 29 C 10.829390 11.835907 11.702349 10.525864 9.386732 30 C 10.289191 11.393950 11.422036 10.340363 9.114306 31 C 8.930574 10.057552 10.142469 9.109325 7.852558 32 H 7.748990 8.151743 7.827808 7.046012 6.584325 33 H 9.020128 9.952431 9.971117 9.051360 8.021097 34 H 5.125358 6.001016 5.830158 4.707158 3.532615 35 H 6.794893 8.061001 8.387155 7.530459 6.158737 36 H 2.929797 4.248358 5.263375 5.270018 4.273393 37 H 1.084289 2.132778 3.384452 3.864689 3.394515 38 H 2.146716 1.083870 2.151684 3.398576 3.866335 39 H 3.864537 3.398784 2.151020 1.083879 2.146654 40 H 3.387690 3.865397 3.390585 2.142906 1.082911 41 H 8.287043 9.077674 8.702486 7.432944 6.453030 42 H 11.907673 12.903604 12.742767 11.547062 10.429320 43 H 10.999651 12.156638 12.270190 11.237173 9.978891 44 H 7.031399 8.173484 8.474121 7.697959 6.476118 45 H 5.348860 6.434693 6.719099 5.996127 4.816277 46 H 6.456912 7.443951 7.323495 6.167598 4.937665 47 H 6.795615 7.952096 8.106290 7.140530 5.827950 48 H 7.839448 8.941575 8.942164 7.831123 6.549629 26 27 28 29 30 26 C 0.000000 27 C 1.391515 0.000000 28 C 2.401595 1.384207 0.000000 29 C 2.818987 2.426229 1.383689 0.000000 30 C 2.439772 2.785366 2.380299 1.389154 0.000000 31 C 1.391976 2.375691 2.715980 2.388225 1.381694 32 H 5.611318 5.565698 6.394113 7.183442 7.219396 33 H 3.042685 3.466553 3.852024 3.895598 3.512364 34 H 3.200707 3.615514 4.999331 5.878886 5.635919 35 H 2.748146 4.026360 4.977280 5.028081 4.073690 36 H 7.296172 8.323053 9.604840 10.016487 9.186835 37 H 8.319822 9.149879 10.514060 11.136675 10.472716 38 H 10.032738 10.637331 12.020912 12.826987 12.338756 39 H 8.129661 8.196830 9.492681 10.610068 10.565858 40 H 5.882846 6.142758 7.491896 8.486111 8.306123 41 H 2.144460 1.081241 2.145032 3.400271 3.866463 42 H 3.901593 3.398281 2.140378 1.082974 2.165429 43 H 3.404099 3.867931 3.379461 2.166271 1.083283 44 H 2.716344 3.950817 4.873731 4.923103 3.996184 45 H 3.454065 4.477507 5.691560 6.105074 5.400482 46 H 3.319806 3.663851 4.764073 5.476017 5.252802 47 H 4.013202 4.735754 5.661835 5.993757 5.440832 48 H 2.673201 3.195867 3.950564 4.277704 3.897842 31 32 33 34 35 31 C 0.000000 32 H 6.483700 0.000000 33 H 3.057486 4.158199 0.000000 34 H 4.434084 4.815293 4.817387 0.000000 35 H 2.805367 7.114172 4.799656 3.531230 0.000000 36 H 7.828229 8.692966 8.579031 5.281244 5.212190 37 H 9.094740 8.248323 9.229649 5.663126 6.807121 38 H 10.988676 8.918217 10.803809 7.026179 8.931028 39 H 9.408744 7.056793 9.295372 4.979403 8.067699 40 H 7.100195 6.210309 7.414472 2.736149 5.613620 41 H 3.363512 5.186795 4.005124 3.178063 4.515857 42 H 3.384104 7.961186 4.658144 6.930638 6.036237 43 H 2.129912 8.021020 4.066049 6.552290 4.538523 44 H 2.769778 5.161919 2.730956 3.613573 2.597513 45 H 4.082243 4.579329 3.808926 2.518767 3.044701 46 H 4.257479 7.273379 6.134753 2.688275 3.057150 47 H 4.448803 8.510948 6.798520 3.945196 2.526148 48 H 3.099863 7.811326 5.670501 3.788419 2.475654 36 37 38 39 40 36 H 0.000000 37 H 2.316623 0.000000 38 H 4.714190 2.460090 0.000000 39 H 6.282569 4.948500 4.291479 0.000000 40 H 4.739843 4.288290 4.949233 2.474918 0.000000 41 H 8.239453 8.838410 10.122047 7.367872 5.472473 42 H 11.079786 12.219541 13.899113 11.591190 9.509603 43 H 9.680534 11.097684 13.068434 11.517131 9.215096 44 H 6.042278 7.052618 8.982642 8.205975 6.032242 45 H 4.830200 5.465339 7.258519 6.561205 4.500259 46 H 5.806111 6.889196 8.469905 6.394351 4.055559 47 H 5.370933 6.978751 8.883262 7.559342 5.166231 48 H 6.700333 8.115818 9.931660 8.097366 5.709702 41 42 43 44 45 41 H 0.000000 42 H 4.279964 0.000000 43 H 4.949111 2.532289 0.000000 44 H 4.441882 5.919606 4.469392 0.000000 45 H 4.560692 7.160455 6.041325 1.774052 0.000000 46 H 3.499577 6.437320 6.088160 4.753014 4.375418 47 H 4.900644 6.914552 6.022941 4.940230 4.826693 48 H 3.547414 5.179209 4.599559 4.435538 4.737471 46 47 48 46 H 0.000000 47 H 1.776611 0.000000 48 H 1.771019 1.771462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2337905 0.0735396 0.0655870 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1353576849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0942517123 Hartrees. 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-44707.chk" B after Tr= -0.000815 0.000296 -0.000145 Rot= 1.000000 -0.000005 -0.000008 0.000019 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827027 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001453 0.000017743 0.000003030 2 9 -0.000007557 0.000002925 -0.000016624 3 9 -0.000007313 0.000011492 0.000006230 4 8 0.000036289 0.000011670 0.000022675 5 7 0.000082603 -0.000016640 0.000015732 6 7 -0.000002279 -0.000024746 0.000007341 7 7 -0.000031545 -0.000028906 -0.000042763 8 7 0.000028082 -0.000008012 0.000040110 9 7 -0.000005762 0.000001686 -0.000012158 10 6 -0.000068956 -0.000024536 0.000027938 11 6 -0.000033353 0.000072084 -0.000022177 12 6 0.000005425 0.000008335 0.000003379 13 6 -0.000010817 -0.000039995 -0.000016583 14 6 0.000015795 -0.000004800 -0.000004660 15 6 0.000033714 0.000027165 0.000026110 16 6 -0.000036659 -0.000032834 -0.000013049 17 6 -0.000013090 0.000001546 -0.000013246 18 6 0.000030136 0.000000142 0.000004320 19 6 -0.000004598 -0.000002195 0.000018859 20 6 -0.000010016 0.000004422 -0.000025111 21 6 -0.000002821 0.000035028 0.000011684 22 6 0.000008463 -0.000016577 0.000008314 23 6 0.000009373 -0.000008246 -0.000013542 24 6 -0.000003340 0.000023543 0.000009369 25 6 0.000008199 -0.000020808 0.000001821 26 6 0.000041297 0.000007051 0.000029643 27 6 0.000023060 -0.000011910 0.000014746 28 6 0.000010247 -0.000043933 -0.000006329 29 6 0.000004013 0.000014826 -0.000013137 30 6 -0.000008725 0.000013284 -0.000018972 31 6 -0.000033559 -0.000007999 0.000021929 32 1 0.000021965 -0.000001429 0.000015749 33 1 0.000007205 0.000000326 -0.000011307 34 1 -0.000002197 0.000010785 -0.000015548 35 1 -0.000017901 0.000005937 0.000016911 36 1 -0.000009286 -0.000009791 0.000011860 37 1 -0.000013104 -0.000005295 0.000000018 38 1 -0.000003460 0.000001344 -0.000002816 39 1 -0.000003161 0.000000905 -0.000006959 40 1 0.000001636 0.000001536 -0.000016112 41 1 -0.000023914 0.000016261 -0.000004530 42 1 0.000003790 0.000005156 -0.000004834 43 1 -0.000009293 0.000010662 -0.000005575 44 1 0.000008283 -0.000017026 0.000005532 45 1 0.000003797 0.000000497 -0.000024107 46 1 -0.000009942 0.000007116 -0.000002467 47 1 -0.000013611 0.000001565 0.000008865 48 1 0.000004344 0.000010645 -0.000019559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082603 RMS 0.000019984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060233 RMS 0.000014376 Search for a local minimum. Step number 276 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 DE= 1.26D-07 DEPred=-1.64D-09 R=-7.73D+01 Trust test=-7.73D+01 RLast= 3.30D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 1 1 -1 1 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00002 0.00190 0.00239 0.00316 0.00361 Eigenvalues --- 0.00674 0.00768 0.00974 0.01221 0.01401 Eigenvalues --- 0.01474 0.01546 0.01635 0.01698 0.01833 Eigenvalues --- 0.01931 0.01967 0.02013 0.02043 0.02060 Eigenvalues --- 0.02110 0.02169 0.02194 0.02243 0.02270 Eigenvalues --- 0.02329 0.02528 0.02546 0.02631 0.02805 Eigenvalues --- 0.03248 0.03342 0.03563 0.03870 0.04211 Eigenvalues --- 0.04421 0.04718 0.04881 0.05299 0.05317 Eigenvalues --- 0.05454 0.05499 0.05646 0.06060 0.06975 Eigenvalues --- 0.07243 0.07430 0.08071 0.08698 0.10542 Eigenvalues --- 0.11447 0.12513 0.12922 0.13432 0.13606 Eigenvalues --- 0.13884 0.14341 0.14852 0.14949 0.15067 Eigenvalues --- 0.15265 0.15382 0.15624 0.15920 0.16472 Eigenvalues --- 0.16684 0.16854 0.18003 0.18794 0.19226 Eigenvalues --- 0.20266 0.20487 0.20700 0.21382 0.21692 Eigenvalues --- 0.22093 0.22224 0.22386 0.22535 0.22854 Eigenvalues --- 0.23383 0.23498 0.24349 0.24751 0.26116 Eigenvalues --- 0.27194 0.28069 0.28444 0.29337 0.29721 Eigenvalues --- 0.30484 0.31058 0.31524 0.32038 0.32910 Eigenvalues --- 0.33221 0.34224 0.34645 0.34811 0.35000 Eigenvalues --- 0.35113 0.35199 0.35282 0.35511 0.35541 Eigenvalues --- 0.35635 0.35843 0.36249 0.36663 0.36790 Eigenvalues --- 0.37281 0.37608 0.38175 0.38757 0.38882 Eigenvalues --- 0.39516 0.40683 0.41086 0.42169 0.43192 Eigenvalues --- 0.43702 0.44679 0.44923 0.45806 0.46220 Eigenvalues --- 0.47287 0.48428 0.49060 0.49635 0.50138 Eigenvalues --- 0.50600 0.51055 0.52367 0.53516 0.55972 Eigenvalues --- 0.60776 0.63622 1.21924 Eigenvalue 1 is 2.30D-05 Eigenvector: D76 D75 D74 D73 D65 1 0.46152 0.43712 0.41874 0.39435 0.19167 D63 D67 D66 D64 D68 1 0.18835 0.16365 0.15162 0.14830 0.12360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 276 275 274 273 272 271 270 269 268 267 RFO step: Lambda=-2.67376782D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. 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=T Rises=F RFO-DIIS coefs: 0.01688 0.24034 0.75917 -0.01639 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00048046 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28310 0.00000 0.00002 -0.00000 0.00002 3.28311 R2 3.25238 -0.00000 -0.00002 -0.00000 -0.00002 3.25236 R3 2.56801 -0.00000 -0.00002 0.00000 -0.00002 2.56799 R4 2.53439 -0.00001 -0.00003 -0.00000 -0.00003 2.53436 R5 2.65091 0.00002 0.00004 0.00000 0.00004 2.65095 R6 1.84008 -0.00002 -0.00004 -0.00000 -0.00004 1.84004 R7 2.55422 -0.00003 -0.00008 0.00000 -0.00008 2.55414 R8 2.54565 0.00002 0.00005 0.00000 0.00005 2.54570 R9 2.72673 -0.00003 -0.00007 -0.00000 -0.00007 2.72666 R10 2.48942 -0.00004 -0.00006 -0.00000 -0.00006 2.48936 R11 2.56819 0.00005 0.00008 -0.00000 0.00008 2.56827 R12 2.48551 -0.00004 -0.00004 -0.00001 -0.00004 2.48546 R13 2.45417 0.00003 0.00004 0.00000 0.00004 2.45421 R14 2.60925 -0.00002 -0.00004 0.00000 -0.00004 2.60921 R15 2.18568 -0.00001 -0.00001 0.00000 -0.00001 2.18567 R16 2.04174 0.00003 0.00007 -0.00000 0.00007 2.04181 R17 2.04205 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.93067 -0.00004 -0.00008 -0.00000 -0.00008 2.93059 R19 2.06061 -0.00002 -0.00004 0.00000 -0.00004 2.06057 R20 2.05887 -0.00002 -0.00006 -0.00000 -0.00006 2.05881 R21 2.95069 -0.00001 -0.00011 -0.00000 -0.00011 2.95058 R22 2.87828 0.00000 0.00001 -0.00000 0.00000 2.87829 R23 2.89811 -0.00005 -0.00014 -0.00000 -0.00014 2.89797 R24 2.84355 0.00001 0.00004 0.00000 0.00004 2.84359 R25 2.06381 0.00001 0.00004 0.00001 0.00005 2.06386 R26 2.06138 -0.00001 -0.00003 -0.00000 -0.00003 2.06136 R27 2.06388 0.00001 0.00004 0.00000 0.00004 2.06391 R28 2.06253 0.00002 0.00006 -0.00000 0.00005 2.06258 R29 2.57706 0.00002 0.00004 0.00000 0.00004 2.57710 R30 2.03922 0.00002 0.00004 0.00000 0.00004 2.03926 R31 2.78295 -0.00003 -0.00009 -0.00000 -0.00009 2.78286 R32 2.71121 -0.00000 -0.00001 0.00001 -0.00001 2.71120 R33 2.64192 0.00001 0.00003 -0.00000 0.00003 2.64195 R34 2.64074 0.00001 0.00002 -0.00000 0.00002 2.64076 R35 2.61438 0.00001 0.00003 -0.00000 0.00003 2.61441 R36 2.04901 0.00001 0.00002 -0.00000 0.00002 2.04903 R37 2.64086 0.00000 0.00000 0.00000 0.00001 2.64086 R38 2.04822 -0.00000 -0.00001 0.00000 -0.00001 2.04821 R39 2.63930 0.00000 -0.00001 0.00000 -0.00000 2.63929 R40 2.61619 -0.00001 -0.00002 0.00000 -0.00002 2.61617 R41 2.04824 -0.00000 -0.00000 0.00000 0.00000 2.04824 R42 2.04640 0.00002 0.00004 -0.00000 0.00004 2.04644 R43 2.62958 -0.00000 -0.00001 0.00000 -0.00000 2.62958 R44 2.63045 0.00005 0.00009 -0.00000 0.00009 2.63054 R45 2.61577 0.00001 0.00000 -0.00000 0.00000 2.61577 R46 2.04325 -0.00003 -0.00007 -0.00000 -0.00008 2.04317 R47 2.61479 0.00002 0.00005 0.00000 0.00005 2.61484 R48 2.62512 0.00002 0.00003 -0.00000 0.00003 2.62515 R49 2.04652 0.00001 0.00002 0.00000 0.00002 2.04654 R50 2.61102 0.00004 0.00008 0.00000 0.00008 2.61111 R51 2.04711 0.00002 0.00004 0.00000 0.00004 2.04715 A1 1.55984 -0.00000 -0.00000 0.00000 -0.00000 1.55983 A2 1.87136 -0.00001 -0.00006 0.00000 -0.00006 1.87130 A3 1.91124 0.00006 0.00015 -0.00000 0.00015 1.91139 A4 2.10260 -0.00004 -0.00012 0.00000 -0.00012 2.10248 A5 2.26618 -0.00002 -0.00002 -0.00000 -0.00002 2.26616 A6 1.78743 -0.00004 -0.00007 0.00000 -0.00007 1.78736 A7 1.78761 0.00001 0.00005 0.00000 0.00005 1.78766 A8 1.96263 -0.00001 -0.00003 0.00000 -0.00003 1.96260 A9 2.00994 0.00002 0.00001 -0.00000 0.00001 2.00995 A10 2.12365 -0.00001 0.00001 -0.00000 0.00000 2.12365 A11 2.14958 -0.00000 -0.00002 0.00000 -0.00001 2.14956 A12 1.92849 -0.00005 -0.00014 -0.00000 -0.00014 1.92835 A13 2.14291 0.00003 0.00012 -0.00000 0.00012 2.14303 A14 2.21178 0.00002 0.00002 0.00000 0.00002 2.21180 A15 1.95298 -0.00003 -0.00007 0.00000 -0.00006 1.95291 A16 1.91082 0.00002 0.00011 -0.00000 0.00011 1.91093 A17 1.85394 0.00001 0.00004 0.00000 0.00004 1.85398 A18 1.92481 0.00001 -0.00001 -0.00000 -0.00002 1.92479 A19 1.91812 -0.00000 -0.00007 0.00000 -0.00007 1.91805 A20 1.90136 -0.00000 -0.00000 0.00000 -0.00000 1.90136 A21 1.91814 -0.00002 -0.00007 -0.00000 -0.00007 1.91807 A22 1.92525 0.00003 0.00017 0.00000 0.00018 1.92542 A23 1.86600 -0.00000 0.00001 -0.00000 0.00001 1.86601 A24 1.91950 -0.00001 -0.00009 -0.00001 -0.00010 1.91940 A25 1.90648 0.00001 -0.00010 0.00000 -0.00010 1.90638 A26 1.92773 -0.00000 0.00008 0.00000 0.00009 1.92782 A27 1.93846 -0.00004 -0.00008 -0.00000 -0.00008 1.93838 A28 1.92808 0.00004 0.00021 -0.00000 0.00021 1.92828 A29 1.88522 0.00000 0.00001 -0.00000 0.00001 1.88523 A30 1.91044 0.00001 0.00006 0.00001 0.00007 1.91051 A31 1.90813 0.00001 0.00003 -0.00000 0.00002 1.90815 A32 1.89271 -0.00002 -0.00023 -0.00000 -0.00023 1.89248 A33 1.91397 0.00000 0.00002 0.00000 0.00002 1.91399 A34 1.93151 -0.00002 -0.00006 -0.00000 -0.00006 1.93145 A35 1.93000 -0.00000 -0.00001 0.00000 -0.00001 1.93000 A36 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-0.00000 0.00008 -0.03433 D79 -0.01224 -0.00001 -0.00028 -0.00001 -0.00029 -0.01253 D80 3.10808 0.00000 0.00014 0.00000 0.00014 3.10822 D81 -3.13137 0.00000 0.00007 0.00001 0.00008 -3.13129 D82 0.00502 0.00000 0.00013 0.00000 0.00013 0.00515 D83 0.00934 -0.00000 0.00002 0.00001 0.00002 0.00936 D84 -3.13747 0.00000 0.00008 -0.00000 0.00008 -3.13739 D85 0.00639 0.00001 0.00027 0.00000 0.00027 0.00666 D86 3.13820 0.00001 0.00024 0.00000 0.00025 3.13845 D87 -3.11414 -0.00000 -0.00015 -0.00001 -0.00015 -3.11429 D88 0.01767 -0.00000 -0.00017 -0.00001 -0.00018 0.01750 D89 3.14101 0.00000 0.00010 0.00000 0.00011 3.14112 D90 0.00249 -0.00000 0.00001 0.00000 0.00001 0.00251 D91 0.00913 0.00000 0.00013 0.00000 0.00013 0.00926 D92 -3.12939 0.00000 0.00003 0.00000 0.00004 -3.12935 D93 3.13932 -0.00001 -0.00036 -0.00001 -0.00037 3.13895 D94 -0.00095 -0.00000 -0.00011 0.00000 -0.00011 -0.00106 D95 -0.00535 -0.00001 -0.00027 -0.00001 -0.00027 -0.00563 D96 3.13756 0.00000 -0.00002 0.00000 -0.00001 3.13755 D97 -0.00064 0.00001 0.00025 0.00000 0.00026 -0.00038 D98 -3.13698 0.00001 0.00019 0.00001 0.00020 -3.13678 D99 3.13962 -0.00000 0.00000 -0.00001 -0.00001 3.13962 D100 0.00329 -0.00000 -0.00006 0.00000 -0.00006 0.00323 D101 -3.11094 -0.00000 -0.00007 -0.00003 -0.00010 -3.11104 D102 0.01932 -0.00000 -0.00006 -0.00002 -0.00008 0.01924 D103 -0.00139 0.00000 0.00007 -0.00001 0.00007 -0.00133 D104 3.12887 0.00000 0.00009 0.00000 0.00009 3.12895 D105 -0.02426 -0.00000 -0.00000 0.00001 0.00001 -0.02424 D106 3.10858 -0.00000 -0.00013 0.00003 -0.00011 3.10848 D107 -3.13327 -0.00001 -0.00014 -0.00001 -0.00015 -3.13342 D108 -0.00043 -0.00001 -0.00028 0.00001 -0.00027 -0.00070 D109 -3.14067 -0.00001 -0.00012 0.00001 -0.00011 -3.14078 D110 0.00224 0.00001 0.00022 0.00001 0.00022 0.00246 D111 0.01233 -0.00001 -0.00013 0.00000 -0.00013 0.01220 D112 -3.12794 0.00001 0.00020 -0.00000 0.00020 -3.12774 D113 -3.14145 0.00000 0.00004 -0.00001 0.00003 -3.14142 D114 -0.00180 0.00000 0.00003 0.00000 0.00003 -0.00177 D115 -0.00118 -0.00001 -0.00030 -0.00000 -0.00030 -0.00149 D116 3.13846 -0.00001 -0.00030 0.00000 -0.00030 3.13816 D117 -0.00065 0.00000 0.00010 0.00000 0.00010 -0.00055 D118 3.14118 0.00000 0.00005 0.00001 0.00005 3.14123 D119 -3.14025 0.00000 0.00010 -0.00001 0.00009 -3.14016 D120 0.00157 0.00000 0.00005 0.00000 0.00005 0.00162 D121 3.13443 0.00000 0.00006 0.00001 0.00007 3.13450 D122 0.00146 0.00000 0.00019 -0.00000 0.00019 0.00166 D123 -0.00739 0.00000 0.00011 0.00000 0.00012 -0.00727 D124 -3.14035 0.00000 0.00024 -0.00001 0.00023 -3.14012 Item Value Threshold Converged? Maximum Force 0.000060 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.002725 0.000006 NO RMS Displacement 0.000480 0.000004 NO Predicted change in Energy=-1.270514D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003755 7.875902 6.630639 2 9 0 -2.037087 10.798552 2.859679 3 9 0 2.342623 9.517442 -0.057240 4 8 0 1.068604 8.394176 4.422547 5 7 0 1.132102 11.116315 5.112671 6 7 0 2.111189 10.810140 5.992702 7 7 0 2.805775 12.410511 4.557035 8 7 0 -0.505507 7.375314 6.474929 9 7 0 3.789748 4.383059 12.018213 10 6 0 3.087517 11.612264 5.620280 11 6 0 1.571180 12.065136 4.263142 12 6 0 -0.112808 10.386892 5.120417 13 6 0 -0.073824 9.166320 4.164559 14 6 0 -1.363108 8.304697 4.346907 15 6 0 -1.346673 7.084805 3.417746 16 6 0 -1.492439 7.846116 5.774243 17 6 0 -2.215762 7.205977 8.006272 18 6 0 -0.890215 7.012855 7.750487 19 6 0 3.003122 4.832158 11.299000 20 6 0 0.112353 6.461141 8.677359 21 6 0 -0.129518 6.399376 10.052949 22 6 0 0.812086 5.864744 10.914098 23 6 0 2.024146 5.386694 10.408785 24 6 0 2.280205 5.453723 9.037441 25 6 0 1.330398 5.987019 8.183001 26 6 0 0.038931 9.658080 2.727422 27 6 0 1.155324 9.346531 1.957415 28 6 0 1.257530 9.832321 0.665288 29 6 0 0.283512 10.631401 0.093074 30 6 0 -0.835478 10.950577 0.851878 31 6 0 -0.934491 10.461549 2.140384 32 1 0 4.036686 11.628330 6.136277 33 1 0 0.961872 12.462370 3.463977 34 1 0 0.964673 8.014314 5.313059 35 1 0 -2.224794 8.930999 4.106022 36 1 0 -2.763709 6.974813 8.906740 37 1 0 -1.055196 6.790204 10.460480 38 1 0 0.620047 5.822229 11.979970 39 1 0 3.222410 5.085875 8.647913 40 1 0 1.524320 6.036195 7.118709 41 1 0 1.942355 8.734969 2.376422 42 1 0 0.407614 10.991363 -0.920770 43 1 0 -1.632801 11.571825 0.462169 44 1 0 -0.928410 11.056378 4.845517 45 1 0 -0.261998 10.050228 6.145771 46 1 0 -0.448976 6.493709 3.603866 47 1 0 -2.225194 6.458691 3.588125 48 1 0 -1.343939 7.398728 2.372397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867902 0.000000 3 F 8.718150 5.415858 0.000000 4 O 4.661372 4.227162 4.790964 0.000000 5 N 5.468987 3.901373 5.545245 2.808976 0.000000 6 N 5.931220 5.198477 6.190835 3.064189 1.351595 7 N 7.655922 5.378916 5.465885 4.377990 2.187431 8 N 2.552661 5.209062 7.441088 2.779961 4.304950 9 N 9.347598 12.609096 13.201236 9.010429 10.004315 10 C 7.216982 5.877466 6.097326 3.983298 2.080211 11 C 6.639635 4.073516 5.074601 3.708631 1.347127 12 C 4.116238 2.997207 5.795965 2.419436 1.442886 13 C 4.041191 2.867280 4.877099 1.402822 2.481059 14 C 2.844472 2.980840 5.882151 2.434534 3.836361 15 C 3.700600 3.818381 5.621757 2.925345 5.026945 16 C 1.737348 4.184280 7.176853 2.947269 4.245008 17 C 1.721075 6.279008 9.546830 5.004194 5.905240 18 C 2.542826 6.290217 8.813898 4.101245 5.280741 19 C 8.193933 11.498856 12.302533 7.982226 9.014544 20 C 3.987574 7.568264 9.518839 4.770164 5.951263 21 C 4.706759 8.644924 10.865070 6.092303 6.946045 22 C 6.078933 9.865796 11.664262 6.971662 7.831856 23 C 6.763900 10.137595 11.256206 6.767057 7.853223 24 C 6.291255 9.239640 9.961472 5.604595 6.984762 25 C 4.976203 7.926447 9.021644 4.472579 5.981298 26 C 5.260152 2.372344 3.616783 2.351835 3.001814 27 C 6.426485 3.621316 2.344723 2.644121 3.617778 28 C 7.587591 4.074733 1.341127 4.027523 4.630722 29 C 7.819121 3.614861 2.345940 4.936181 5.113864 30 C 6.895587 2.344832 3.602873 4.786480 4.696084 31 C 5.579409 1.358923 4.057138 3.673511 3.678861 32 H 7.993305 6.950924 6.759095 4.712339 3.121944 33 H 6.840295 3.482416 4.793542 4.180963 2.135190 34 H 4.183730 4.773009 5.744410 0.973708 3.112972 35 H 2.844943 2.253078 6.207895 3.351842 4.130097 36 H 2.459720 7.191377 10.625089 6.067059 6.835520 37 H 4.432078 8.648882 11.384439 6.598477 7.217934 38 H 6.779739 10.723985 12.708906 7.995671 8.686157 39 H 7.114688 9.685073 9.807777 5.782512 7.296131 40 H 4.911843 7.314575 8.017665 3.610685 5.475915 41 H 6.580302 4.508644 2.587506 2.250824 3.716771 42 H 8.852531 4.506166 2.581160 5.977736 6.078068 43 H 7.320477 2.551363 4.504916 5.751490 5.429489 44 H 4.196325 2.288928 6.091388 3.354742 2.078623 45 H 3.532708 3.809112 6.748723 2.735419 2.036505 46 H 4.195082 4.648396 5.508147 2.566138 5.113198 47 H 3.445509 4.404590 6.596180 3.910431 5.940467 48 H 4.595139 3.503812 4.897226 3.318794 5.240261 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344844 6.324248 0.000000 9 N 8.968373 11.003516 7.624356 0.000000 10 C 1.317314 1.359068 5.620676 9.679261 0.000000 11 C 2.204088 1.315249 5.585612 11.139007 2.084752 12 C 2.426146 3.595908 3.325434 9.942612 3.463160 13 C 3.289154 4.355560 2.954973 9.974300 4.253921 14 C 4.588751 5.855036 2.475421 10.038929 5.689424 15 C 5.697836 6.848646 3.184074 10.375466 6.709030 16 C 4.671114 6.386700 1.298711 8.881522 5.931574 17 C 5.980548 8.012505 2.301881 7.754398 7.296101 18 C 5.149526 7.279641 1.380734 6.857941 6.443190 19 C 8.042923 10.145170 6.484580 1.156606 8.844480 20 C 5.487852 7.721826 2.463364 5.385440 6.688154 21 C 6.400095 8.657641 3.727741 4.825810 7.561222 22 C 7.096813 9.339920 4.870739 3.504415 8.138556 23 C 6.994507 9.175397 5.082222 2.591311 7.925797 24 C 6.163620 8.291390 4.244900 3.508567 7.089173 25 C 5.354395 7.522341 2.866256 4.830107 6.426383 26 C 4.035288 4.310311 4.421679 11.323130 4.634796 27 C 4.397656 4.343960 5.201153 11.523711 4.720540 28 C 5.483266 4.918314 6.549589 12.845057 5.573956 29 C 6.178832 5.427153 7.207824 13.912024 6.274914 30 C 5.927111 5.396139 6.671588 13.755437 6.210102 31 C 4.923214 4.860889 5.338272 12.523497 5.441540 32 H 2.097042 2.149641 6.231721 9.335529 1.080478 33 H 3.231910 2.144165 6.090744 12.101533 3.144946 34 H 3.097266 4.825741 1.979822 8.131799 4.188806 35 H 5.088368 6.133273 3.314789 10.929833 6.140261 36 H 6.853173 8.915486 3.342690 7.703652 8.157427 37 H 6.793153 9.019180 4.065603 5.629774 7.990112 38 H 7.934112 10.162816 5.829615 3.481333 8.947546 39 H 6.407197 8.399950 4.884747 3.489233 7.195729 40 H 4.939926 6.988291 2.515530 5.645366 5.981758 41 H 4.172808 4.360066 4.963714 10.738534 4.484734 42 H 7.122578 6.145853 8.282872 14.917299 7.095966 43 H 6.721936 6.096907 7.418543 14.650070 6.992077 44 H 3.258194 3.982591 4.047723 10.873904 4.127582 45 H 2.496580 4.184046 2.706068 9.111478 3.733008 46 H 5.558108 6.819859 3.003902 9.655198 6.540055 47 H 6.597069 7.853254 3.482981 10.561920 7.675537 48 H 6.056587 6.863726 4.187396 11.335376 6.923903 11 12 13 14 15 11 C 0.000000 12 C 2.527299 0.000000 13 C 3.334500 1.550799 0.000000 14 C 4.770531 2.548942 1.561377 0.000000 15 C 5.833718 3.914753 2.551584 1.533541 0.000000 16 C 5.428565 2.964188 2.519224 1.504763 2.480710 17 C 7.208563 4.782132 4.815558 3.914736 4.671677 18 C 6.614045 4.348075 4.261783 3.671082 4.357314 19 C 10.191650 8.873498 8.896786 8.913702 9.279510 20 C 7.281363 5.302268 5.264791 4.932393 5.493746 21 C 8.277383 6.342746 6.506322 6.140921 6.780649 22 C 9.124489 7.407563 7.565813 7.335724 7.895828 23 C 9.087117 7.585208 7.594565 7.532237 7.944850 24 C 8.185806 6.738378 6.562759 6.588087 6.884449 25 C 7.236490 5.551679 5.312972 5.228979 5.574899 26 C 3.240392 2.506115 1.523123 2.533790 3.003031 27 C 3.588890 3.563017 2.532739 3.624581 3.675318 28 C 4.245985 4.693990 3.802756 4.770293 4.680464 29 C 4.593817 5.048865 4.341790 5.120548 5.127309 30 C 4.320992 4.365824 3.838951 4.415235 4.667889 31 C 3.654583 3.092140 2.552576 3.115199 3.633724 32 H 3.127004 4.448757 5.181261 6.588335 7.550801 33 H 1.080609 2.864671 3.525255 4.844723 5.852326 34 H 4.228396 2.612891 1.929934 2.536993 3.130258 35 H 4.925132 2.758461 2.164596 1.092146 2.157140 36 H 8.140372 5.745067 5.875922 4.952005 5.670022 37 H 8.551595 6.506961 6.800562 6.305893 7.054918 38 H 9.971358 8.272042 8.529071 8.267962 8.875458 39 H 8.406120 7.188023 6.900410 7.063033 7.226817 40 H 6.671177 5.059834 4.591161 4.600677 4.799928 41 H 3.845452 3.805529 2.729191 3.872213 3.824278 42 H 5.420316 6.093617 5.424310 6.172686 6.096018 43 H 4.995623 5.041202 4.682366 5.083114 5.380582 44 H 2.757663 1.090408 2.183195 2.830075 4.241093 45 H 3.311297 1.089473 2.177592 2.737744 4.172815 46 H 5.962925 4.191635 2.756441 2.160422 1.090823 47 H 6.804435 4.716021 3.505984 2.174093 1.092175 48 H 5.817921 4.242218 2.819471 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432062 0.000000 18 C 2.227676 1.363744 0.000000 19 C 7.734142 6.611643 5.701355 0.000000 20 C 3.594662 2.534809 1.472624 4.228845 0.000000 21 C 4.717832 3.031815 2.501269 3.717828 1.398058 22 C 5.971163 4.407065 3.771528 2.452553 2.418330 23 C 6.316179 5.201796 4.266667 1.434707 2.794142 24 C 5.532165 4.934310 3.760146 2.454303 2.417464 25 C 4.150514 3.753977 2.484055 3.720370 1.397432 26 C 3.861531 6.242011 5.752540 10.273650 6.754817 27 C 4.881605 7.248093 6.571907 10.538460 7.387213 28 C 6.132598 8.535307 7.922263 11.879585 8.767529 29 C 6.571720 8.977672 8.550292 12.907373 9.545173 30 C 5.856530 8.192225 7.943517 12.700876 9.071470 31 C 4.511842 6.830010 6.585492 11.448802 7.735062 32 H 6.708758 7.883349 6.941372 8.597088 6.968309 33 H 5.715835 7.639337 7.176463 11.125395 7.994735 34 H 2.505670 4.245229 3.222513 7.079045 3.802277 35 H 2.120442 4.264708 4.329262 9.791350 5.697331 36 H 3.491108 1.079132 2.201896 6.600774 2.930564 37 H 4.823583 2.746438 2.724125 4.583339 2.156612 38 H 6.860741 5.074135 4.646181 2.668896 3.401940 39 H 6.173063 5.871988 4.629504 2.672213 3.400688 40 H 3.766197 4.018005 2.680109 4.594713 2.145605 41 H 4.912541 7.164005 6.314247 9.796406 6.944135 42 H 7.637145 10.045065 9.628271 13.928218 10.617635 43 H 6.489895 8.735786 8.628745 13.577621 9.831277 44 H 3.389166 5.145215 4.978996 9.790062 6.073089 45 H 2.551496 3.920258 3.492193 8.027766 4.408018 46 H 2.761948 4.796878 4.202222 8.596093 5.104555 47 H 2.690909 4.480909 4.406192 9.457192 5.600396 48 H 3.434350 5.704189 5.410972 10.255167 6.538532 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406328 1.397484 0.000000 24 C 2.780698 2.417882 1.396654 0.000000 25 C 2.407924 2.782533 2.407445 1.384415 0.000000 26 C 8.019406 9.055873 9.010502 7.906723 6.701337 27 C 8.710581 9.615760 9.373410 8.157578 7.076362 28 C 10.091441 10.999009 10.737180 9.503206 8.444387 29 C 10.829577 11.836173 11.702592 10.526008 9.386862 30 C 10.289388 11.394228 11.422290 10.340518 9.114455 31 C 8.930728 10.057793 10.142689 9.109444 7.852666 32 H 7.748518 8.151352 7.827047 7.044697 6.583120 33 H 9.020287 9.952658 9.971157 9.051112 8.020921 34 H 5.125606 6.001298 5.830377 4.707258 3.532740 35 H 6.794501 8.060674 8.386919 7.530296 6.158585 36 H 2.929826 4.248300 5.263252 5.269902 4.273318 37 H 1.084300 2.132835 3.384503 3.864728 3.394565 38 H 2.146708 1.083867 2.151699 3.398587 3.866358 39 H 3.864561 3.398808 2.151046 1.083879 2.146605 40 H 3.387749 3.865443 3.390616 2.142934 1.082932 41 H 8.287142 9.077864 8.702672 7.433027 6.453068 42 H 11.907870 12.903873 12.743010 11.547208 10.429460 43 H 10.999871 12.156935 12.270464 11.237352 9.979071 44 H 7.031589 8.173743 8.474247 7.697869 6.476065 45 H 5.349048 6.434973 6.719248 5.996033 4.816192 46 H 6.457679 7.444822 7.324530 6.168771 4.938763 47 H 6.796273 7.952844 8.107248 7.141682 5.829031 48 H 7.839923 8.942159 8.942919 7.832003 6.550429 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383716 0.000000 30 C 2.439837 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611080 5.565227 6.393831 7.183348 7.219571 33 H 3.042757 3.466353 3.851912 3.895588 3.512698 34 H 3.200700 3.615452 4.999268 5.878892 5.635984 35 H 2.748388 4.026708 4.977711 5.028590 4.074107 36 H 7.296484 8.323280 9.605063 10.016831 9.187250 37 H 8.319977 9.150045 10.514227 11.136878 10.472928 38 H 10.033000 10.637614 12.021199 12.827302 12.339081 39 H 8.129687 8.196877 9.492723 10.610148 10.565952 40 H 5.882842 6.142755 7.491888 8.486170 8.306201 41 H 2.144379 1.081200 2.145028 3.400279 3.866459 42 H 3.901651 3.398307 2.140401 1.082984 2.165462 43 H 3.404186 3.867988 3.379518 2.166307 1.083304 44 H 2.716120 3.950526 4.873495 4.922913 3.996120 45 H 3.453904 4.477312 5.691410 6.104957 5.400446 46 H 3.319556 3.663765 4.763794 5.475646 5.252285 47 H 4.012875 4.735688 5.661601 5.993371 5.440165 48 H 2.672648 3.195694 3.950220 4.277159 3.896940 31 32 33 34 35 31 C 0.000000 32 H 6.483914 0.000000 33 H 3.058001 4.158280 0.000000 34 H 4.434145 4.814153 4.817085 0.000000 35 H 2.805565 7.113625 4.799755 3.531281 0.000000 36 H 7.828597 8.693449 8.580029 5.281660 5.211908 37 H 9.094908 8.248240 9.230011 5.663415 6.806623 38 H 10.988963 8.918126 10.804186 7.026500 8.930656 39 H 9.408805 7.055146 9.294939 4.979396 8.067576 40 H 7.100227 6.208795 7.414118 2.736153 5.613558 41 H 3.363486 5.185969 4.004702 3.177899 4.516091 42 H 3.384172 7.961018 4.658011 6.930639 6.036830 43 H 2.129967 8.021333 4.066478 6.552395 4.538952 44 H 2.769765 5.161915 2.731049 3.613380 2.597056 45 H 4.082224 4.579211 3.808977 2.518547 3.043981 46 H 4.256907 7.273143 6.134735 2.689234 3.057135 47 H 4.448004 8.510546 6.798306 3.945961 2.525970 48 H 3.098766 7.810727 5.669989 3.788948 2.475725 36 37 38 39 40 36 H 0.000000 37 H 2.316723 0.000000 38 H 4.714127 2.460134 0.000000 39 H 6.282412 4.948540 4.291517 0.000000 40 H 4.739752 4.288341 4.949277 2.474890 0.000000 41 H 8.239554 8.838520 10.122287 7.367905 5.472424 42 H 11.080159 12.219755 13.899430 11.591271 9.509677 43 H 9.681026 11.097917 13.068776 11.517249 9.215213 44 H 6.043263 7.052953 8.983009 8.205756 6.032042 45 H 4.831116 5.465678 7.258915 6.560992 4.500001 46 H 5.806025 6.889744 8.470703 6.395582 4.056764 47 H 5.370665 6.979116 8.883892 7.560586 5.167435 48 H 6.700230 8.116080 9.932172 8.098328 5.710594 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441471 5.919396 4.469406 0.000000 45 H 4.560382 7.160316 6.041332 1.774008 0.000000 46 H 3.499762 6.437000 6.087608 4.752842 4.375509 47 H 4.900830 6.914256 6.022182 4.939779 4.826473 48 H 3.547575 5.178795 4.598603 4.434793 4.737025 46 47 48 46 H 0.000000 47 H 1.776633 0.000000 48 H 1.771026 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338058 0.0735396 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1348164083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0937098386 Hartrees. 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-44707.chk" B after Tr= 0.000733 -0.000286 0.000140 Rot= 1.000000 0.000005 0.000008 -0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827039 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000256 -0.000000187 -0.000000177 2 9 0.000000099 -0.000000039 -0.000000123 3 9 0.000000541 0.000000390 0.000000174 4 8 0.000000098 0.000000144 -0.000000236 5 7 0.000000451 -0.000000304 0.000000690 6 7 -0.000000590 0.000000114 -0.000000067 7 7 0.000000290 0.000000237 0.000000570 8 7 -0.000000247 0.000000547 -0.000000220 9 7 0.000000982 -0.000000565 0.000001262 10 6 -0.000000296 0.000000379 0.000000365 11 6 -0.000000585 0.000000178 -0.000000288 12 6 -0.000000374 0.000000100 -0.000000240 13 6 0.000000020 0.000000034 0.000000150 14 6 -0.000000141 0.000000884 -0.000000394 15 6 0.000000054 -0.000000179 0.000000146 16 6 0.000000669 -0.000000901 -0.000000306 17 6 -0.000000299 -0.000000266 0.000000214 18 6 -0.000000242 -0.000000396 -0.000000397 19 6 -0.000001507 0.000000913 -0.000001363 20 6 0.000000070 -0.000000255 -0.000000099 21 6 -0.000000422 -0.000000051 -0.000000058 22 6 -0.000000098 -0.000000169 0.000000029 23 6 0.000000352 -0.000000177 -0.000000259 24 6 -0.000000112 -0.000000035 0.000000537 25 6 0.000000171 -0.000000011 0.000000248 26 6 -0.000000285 0.000000334 -0.000000129 27 6 0.000000149 0.000000104 0.000000151 28 6 0.000000186 0.000000482 -0.000000283 29 6 0.000000165 -0.000000035 0.000000074 30 6 -0.000000011 -0.000000158 0.000000132 31 6 0.000000223 0.000000031 -0.000000246 32 1 -0.000000369 0.000000272 0.000000356 33 1 -0.000000310 0.000000225 0.000000076 34 1 0.000000134 -0.000000207 0.000000519 35 1 0.000000607 -0.000000668 0.000000012 36 1 -0.000000101 -0.000000320 -0.000000412 37 1 -0.000000415 -0.000000248 -0.000000130 38 1 -0.000000344 -0.000000130 0.000000004 39 1 0.000000074 0.000000192 0.000000118 40 1 0.000000147 0.000000086 -0.000000040 41 1 0.000000341 0.000000098 0.000000192 42 1 0.000000316 0.000000176 0.000000212 43 1 0.000000294 -0.000000017 0.000000067 44 1 -0.000000355 -0.000000327 0.000000067 45 1 -0.000000173 0.000000143 -0.000000051 46 1 0.000000518 -0.000000138 -0.000000130 47 1 0.000000259 -0.000000283 -0.000000373 48 1 0.000000323 0.000000005 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001507 RMS 0.000000375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001729 RMS 0.000000179 Search for a local minimum. Step number 277 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 DE= -1.27D-07 DEPred=-1.27D-07 R= 9.98D-01 Trust test= 9.98D-01 RLast= 3.19D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 1 1 -1 1 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00019 0.00173 0.00242 0.00341 0.00561 Eigenvalues --- 0.00610 0.00788 0.00949 0.01161 0.01325 Eigenvalues --- 0.01388 0.01509 0.01680 0.01700 0.01822 Eigenvalues --- 0.01891 0.01931 0.01954 0.02018 0.02097 Eigenvalues --- 0.02115 0.02173 0.02176 0.02221 0.02248 Eigenvalues --- 0.02365 0.02425 0.02568 0.02670 0.02848 Eigenvalues --- 0.03079 0.03500 0.03795 0.04024 0.04317 Eigenvalues --- 0.04453 0.04652 0.05019 0.05183 0.05278 Eigenvalues --- 0.05352 0.05515 0.05639 0.06418 0.06770 Eigenvalues --- 0.07151 0.07416 0.07932 0.08826 0.11020 Eigenvalues --- 0.11729 0.12040 0.13094 0.13341 0.13586 Eigenvalues --- 0.13936 0.13974 0.14408 0.14799 0.15041 Eigenvalues --- 0.15243 0.15559 0.15623 0.16023 0.16313 Eigenvalues --- 0.16727 0.16999 0.17999 0.18620 0.19023 Eigenvalues --- 0.20181 0.20472 0.20752 0.21278 0.21820 Eigenvalues --- 0.22063 0.22354 0.22668 0.22851 0.22954 Eigenvalues --- 0.23605 0.24068 0.24463 0.24744 0.25970 Eigenvalues --- 0.27163 0.27334 0.28208 0.28515 0.29444 Eigenvalues --- 0.29616 0.30788 0.31697 0.31926 0.32457 Eigenvalues --- 0.33516 0.33808 0.34215 0.34436 0.34856 Eigenvalues --- 0.34910 0.35178 0.35459 0.35523 0.35570 Eigenvalues --- 0.35791 0.35971 0.36154 0.36342 0.36973 Eigenvalues --- 0.37323 0.37604 0.37928 0.38666 0.39014 Eigenvalues --- 0.39826 0.40594 0.41519 0.42938 0.43377 Eigenvalues --- 0.43721 0.44916 0.45561 0.45693 0.46642 Eigenvalues --- 0.47578 0.48103 0.48687 0.49160 0.50066 Eigenvalues --- 0.50499 0.51994 0.53165 0.54794 0.55885 Eigenvalues --- 0.60796 0.63659 1.28465 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 277 276 275 274 273 272 271 270 269 268 RFO step: Lambda=-1.82142516D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.00844 -0.00844 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 0.00000 0.00000 3.28311 R2 3.25236 0.00000 -0.00000 0.00000 -0.00000 3.25236 R3 2.56799 -0.00000 -0.00000 -0.00001 -0.00001 2.56799 R4 2.53436 0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 0.00000 0.00000 0.00001 0.00001 2.65096 R6 1.84004 0.00000 -0.00000 0.00000 -0.00000 1.84004 R7 2.55414 -0.00000 -0.00000 0.00000 0.00000 2.55415 R8 2.54570 0.00000 0.00000 0.00001 0.00001 2.54571 R9 2.72666 0.00000 -0.00000 0.00000 0.00000 2.72666 R10 2.48936 0.00000 -0.00000 -0.00000 -0.00001 2.48936 R11 2.56827 -0.00000 0.00000 0.00001 0.00001 2.56827 R12 2.48546 0.00000 -0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 -0.00000 0.00000 0.00001 0.00001 2.45421 R14 2.60921 0.00000 -0.00000 0.00001 0.00001 2.60922 R15 2.18567 0.00000 -0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.93059 -0.00000 -0.00000 -0.00001 -0.00001 2.93058 R19 2.06057 -0.00000 -0.00000 0.00000 0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 0.00000 0.00000 2.05881 R21 2.95058 -0.00000 -0.00000 -0.00002 -0.00002 2.95055 R22 2.87829 0.00000 0.00000 -0.00000 -0.00000 2.87828 R23 2.89797 0.00000 -0.00000 -0.00001 -0.00002 2.89796 R24 2.84359 0.00000 0.00000 0.00000 0.00000 2.84359 R25 2.06386 -0.00000 0.00000 0.00000 0.00001 2.06386 R26 2.06136 0.00000 -0.00000 0.00000 0.00000 2.06136 R27 2.06391 0.00000 0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 0.00000 0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 0.00000 0.00000 -0.00000 0.00000 2.57710 R30 2.03926 -0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78286 0.00000 -0.00000 -0.00000 -0.00000 2.78285 R32 2.71120 -0.00000 -0.00000 -0.00002 -0.00002 2.71118 R33 2.64195 0.00000 0.00000 -0.00001 -0.00001 2.64194 R34 2.64076 0.00000 0.00000 -0.00001 -0.00001 2.64076 R35 2.61441 0.00000 0.00000 -0.00001 -0.00000 2.61440 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64086 0.00000 0.00000 -0.00001 -0.00001 2.64085 R38 2.04821 0.00000 -0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 -0.00000 -0.00001 -0.00001 2.63928 R40 2.61617 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 0.00000 0.00000 -0.00000 -0.00000 2.04823 R42 2.04644 0.00000 0.00000 0.00000 0.00000 2.04645 R43 2.62958 0.00000 -0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 -0.00000 0.00000 0.00000 0.00001 2.63055 R45 2.61577 0.00000 0.00000 0.00001 0.00001 2.61578 R46 2.04317 0.00000 -0.00000 0.00000 -0.00000 2.04317 R47 2.61484 -0.00000 0.00000 0.00001 0.00001 2.61485 R48 2.62515 -0.00000 0.00000 0.00000 0.00000 2.62516 R49 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 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1.85396 A18 1.92479 -0.00000 -0.00000 0.00000 0.00000 1.92480 A19 1.91805 0.00000 -0.00000 -0.00002 -0.00002 1.91804 A20 1.90136 -0.00000 -0.00000 0.00002 0.00002 1.90138 A21 1.91807 0.00000 -0.00000 0.00001 0.00001 1.91807 A22 1.92542 -0.00000 0.00000 -0.00000 -0.00000 1.92542 A23 1.86601 0.00000 0.00000 0.00000 0.00000 1.86602 A24 1.91940 0.00000 -0.00000 -0.00001 -0.00001 1.91939 A25 1.90638 -0.00000 -0.00000 0.00000 0.00000 1.90638 A26 1.92782 0.00000 0.00000 -0.00000 -0.00000 1.92782 A27 1.93838 -0.00000 -0.00000 -0.00000 -0.00000 1.93838 A28 1.92828 0.00000 0.00000 0.00000 0.00001 1.92829 A29 1.88523 0.00000 0.00000 0.00000 0.00000 1.88523 A30 1.91051 -0.00000 0.00000 -0.00001 -0.00001 1.91050 A31 1.90815 0.00000 0.00000 0.00001 0.00001 1.90816 A32 1.89248 -0.00000 -0.00000 0.00000 -0.00000 1.89248 A33 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91398 A34 1.93145 0.00000 -0.00000 -0.00000 -0.00000 1.93144 A35 1.93000 -0.00000 -0.00000 0.00000 0.00000 1.93000 A36 1.90149 -0.00000 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2.09142 A55 2.10213 -0.00000 -0.00000 -0.00001 -0.00001 2.10212 A56 2.08959 0.00000 0.00000 0.00000 0.00000 2.08960 A57 2.09402 0.00000 -0.00000 0.00001 0.00001 2.09403 A58 2.09750 -0.00000 0.00000 -0.00001 -0.00001 2.09750 A59 2.09166 0.00000 0.00000 -0.00000 -0.00000 2.09166 A60 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A61 2.08973 0.00000 0.00000 0.00001 0.00001 2.08974 A62 2.10055 -0.00000 -0.00000 -0.00001 -0.00001 2.10054 A63 2.10640 0.00000 -0.00000 -0.00000 -0.00000 2.10640 A64 2.08099 -0.00000 -0.00000 0.00000 0.00000 2.08099 A65 2.09578 -0.00000 0.00000 0.00000 0.00000 2.09578 A66 2.10508 0.00000 -0.00000 -0.00000 -0.00000 2.10508 A67 2.13234 -0.00000 0.00000 -0.00000 -0.00000 2.13234 A68 2.04530 -0.00000 -0.00000 0.00000 0.00000 2.04530 A69 2.09118 -0.00000 0.00000 0.00000 0.00000 2.09118 A70 2.09001 0.00000 -0.00000 -0.00001 -0.00001 2.09000 A71 2.10194 0.00000 0.00000 0.00001 0.00001 2.10195 A72 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 A73 2.07410 0.00000 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-0.00000 0.00000 -0.00000 -0.00149 D116 3.13816 -0.00000 -0.00000 0.00001 0.00001 3.13817 D117 -0.00055 -0.00000 0.00000 0.00001 0.00002 -0.00053 D118 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 0.00162 -0.00000 0.00000 -0.00001 -0.00001 0.00161 D121 3.13450 -0.00000 0.00000 -0.00001 -0.00001 3.13449 D122 0.00166 -0.00000 0.00000 -0.00001 -0.00001 0.00165 D123 -0.00727 0.00000 0.00000 -0.00000 0.00000 -0.00727 D124 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000440 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-3.788729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003781 7.875822 6.630598 2 9 0 -2.037071 10.798610 2.859707 3 9 0 2.342563 9.517385 -0.057283 4 8 0 1.068583 8.394145 4.422527 5 7 0 1.132111 11.116265 5.112716 6 7 0 2.111124 10.810119 5.992841 7 7 0 2.805869 12.410365 4.557111 8 7 0 -0.505505 7.375351 6.474922 9 7 0 3.789800 4.383211 12.018199 10 6 0 3.087507 11.612178 5.620432 11 6 0 1.571294 12.064998 4.263137 12 6 0 -0.112816 10.386867 5.120418 13 6 0 -0.073840 9.166310 4.164548 14 6 0 -1.363124 8.304709 4.346891 15 6 0 -1.346707 7.084838 3.417715 16 6 0 -1.492455 7.846095 5.774217 17 6 0 -2.215773 7.205935 8.006241 18 6 0 -0.890214 7.012869 7.750478 19 6 0 3.003171 4.832280 11.298973 20 6 0 0.112360 6.461170 8.677348 21 6 0 -0.129529 6.399349 10.052929 22 6 0 0.812099 5.864762 10.914077 23 6 0 2.024177 5.386771 10.408771 24 6 0 2.280240 5.453826 9.037435 25 6 0 1.330428 5.987109 8.182995 26 6 0 0.038915 9.658081 2.727416 27 6 0 1.155283 9.346495 1.957390 28 6 0 1.257497 9.832303 0.665268 29 6 0 0.283494 10.631421 0.093074 30 6 0 -0.835485 10.950613 0.851893 31 6 0 -0.934497 10.461582 2.140398 32 1 0 4.036632 11.628264 6.136510 33 1 0 0.962064 12.462191 3.463892 34 1 0 0.964677 8.014316 5.313055 35 1 0 -2.224807 8.931028 4.106026 36 1 0 -2.763726 6.974760 8.906704 37 1 0 -1.055236 6.790111 10.460457 38 1 0 0.620053 5.822241 11.979945 39 1 0 3.222455 5.086017 8.647899 40 1 0 1.524347 6.036282 7.118701 41 1 0 1.942297 8.734907 2.376392 42 1 0 0.407593 10.991389 -0.920769 43 1 0 -1.632794 11.571887 0.462196 44 1 0 -0.928407 11.056370 4.845520 45 1 0 -0.262004 10.050174 6.145765 46 1 0 -0.449001 6.493745 3.603805 47 1 0 -2.225218 6.458718 3.588110 48 1 0 -1.344002 7.398777 2.372372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867939 0.000000 3 F 8.718135 5.415862 0.000000 4 O 4.661372 4.227167 4.790969 0.000000 5 N 5.469007 3.901368 5.545313 2.808974 0.000000 6 N 5.931196 5.198479 6.191019 3.064264 1.351596 7 N 7.655943 5.378941 5.465950 4.377934 2.187432 8 N 2.552664 5.209048 7.441069 2.779932 4.304861 9 N 9.347584 12.609035 13.201194 9.010375 10.004150 10 C 7.216965 5.877482 6.097503 3.983311 2.080210 11 C 6.639682 4.073530 5.074565 3.708542 1.347130 12 C 4.116269 2.997183 5.795987 2.419442 1.442887 13 C 4.041202 2.867279 4.877101 1.402826 2.481062 14 C 2.844471 2.980849 5.882130 2.434526 3.836345 15 C 3.700564 3.818387 5.621709 2.925330 5.026925 16 C 1.737349 4.184294 7.176835 2.947260 4.244990 17 C 1.721075 6.279017 9.546813 5.004183 5.905209 18 C 2.542830 6.290211 8.813885 4.101228 5.280667 19 C 8.193922 11.498797 12.302485 7.982169 9.014383 20 C 3.987576 7.568248 9.518824 4.770142 5.951167 21 C 4.706767 8.644921 10.865071 6.092300 6.945987 22 C 6.078939 9.865774 11.664249 6.971642 7.831761 23 C 6.763899 10.137559 11.256181 6.767021 7.853093 24 C 6.291249 9.239600 9.961440 5.604549 6.984614 25 C 4.976198 7.926411 9.021610 4.472528 5.981152 26 C 5.260159 2.372346 3.616786 2.351840 3.001839 27 C 6.426474 3.621317 2.344727 2.644123 3.617831 28 C 7.587587 4.074738 1.341127 4.027528 4.630775 29 C 7.819125 3.614863 2.345943 4.936186 5.113906 30 C 6.895599 2.344832 3.602878 4.786484 4.696115 31 C 5.579425 1.358920 4.057145 3.673518 3.678880 32 H 7.993270 6.950945 6.759345 4.712386 3.121945 33 H 6.840375 3.482435 4.793362 4.180828 2.135195 34 H 4.183749 4.773018 5.744416 0.973708 3.112918 35 H 2.844947 2.253090 6.207884 3.351840 4.130083 36 H 2.459715 7.191385 10.625073 6.067049 6.835492 37 H 4.432089 8.648899 11.384459 6.598495 7.217924 38 H 6.779741 10.723959 12.708894 7.995652 8.686065 39 H 7.114671 9.685014 9.807723 5.782443 7.295954 40 H 4.911832 7.314539 8.017624 3.610622 5.475769 41 H 6.580273 4.508640 2.587520 2.250814 3.716819 42 H 8.852535 4.506168 2.581164 5.977742 6.078114 43 H 7.320498 2.551364 4.504920 5.751496 5.429516 44 H 4.196375 2.288893 6.091403 3.354748 2.078634 45 H 3.532734 3.809094 6.748736 2.735406 2.036491 46 H 4.195058 4.648388 5.508067 2.566103 5.113161 47 H 3.445443 4.404615 6.596132 3.910403 5.940440 48 H 4.595098 3.503812 4.897192 3.318803 5.240261 6 7 8 9 10 6 N 0.000000 7 N 2.259376 0.000000 8 N 4.344742 6.324126 0.000000 9 N 8.968169 11.003235 7.624334 0.000000 10 C 1.317312 1.359071 5.620550 9.678978 0.000000 11 C 2.204090 1.315247 5.585506 11.138789 2.084753 12 C 2.426144 3.595912 3.325375 9.942519 3.463158 13 C 3.289199 4.355540 2.954944 9.974246 4.253937 14 C 4.588751 5.855008 2.475426 10.038912 5.689409 15 C 5.697859 6.848602 3.184107 10.375491 6.709025 16 C 4.671083 6.386666 1.298714 8.881503 5.931532 17 C 5.980465 8.012458 2.301881 7.754385 7.296015 18 C 5.149411 7.279533 1.380738 6.857921 6.443059 19 C 8.042720 10.144901 6.484557 1.156605 8.844205 20 C 5.487712 7.721675 2.463364 5.385422 6.687982 21 C 6.399979 8.657534 3.727743 4.825789 7.561080 22 C 7.096660 9.339757 4.870734 3.504395 8.138363 23 C 6.994333 9.175175 5.082214 2.591297 7.925563 24 C 6.163443 8.291142 4.244891 3.508553 7.088928 25 C 5.354222 7.522113 2.866248 4.830092 6.426154 26 C 4.035374 4.310324 4.421657 11.323076 4.634862 27 C 4.397805 4.343994 5.201127 11.523660 4.720665 28 C 5.483415 4.918363 6.549570 12.845007 5.574095 29 C 6.178950 5.427213 7.207808 13.911971 6.275034 30 C 5.927191 5.396200 6.671570 13.755379 6.210193 31 C 4.923272 4.860925 5.338254 12.523440 5.441601 32 H 2.097041 2.149642 6.231597 9.335202 1.080479 33 H 3.231913 2.144162 6.090649 12.101330 3.144947 34 H 3.097252 4.825629 1.979809 8.131740 4.188735 35 H 5.088355 6.133267 3.314786 10.929805 6.140249 36 H 6.853083 8.915445 3.342693 7.703651 8.157337 37 H 6.793077 9.019140 4.065611 5.629752 7.990024 38 H 7.933955 10.162659 5.829606 3.481317 8.947352 39 H 6.407007 8.399653 4.884727 3.489232 7.195453 40 H 4.939776 6.988060 2.515522 5.645353 5.981546 41 H 4.172974 4.360079 4.963676 10.738481 4.484862 42 H 7.122702 6.145925 8.282858 14.917247 7.096100 43 H 6.721998 6.096976 7.418529 14.650011 6.992157 44 H 3.258180 3.982625 4.047678 10.873815 4.127587 45 H 2.496526 4.184038 2.705978 9.111371 3.732969 46 H 5.558131 6.819778 3.003953 9.655248 6.540033 47 H 6.597067 7.853210 3.483004 10.561940 7.675515 48 H 6.056645 6.863711 4.187427 11.335411 6.923937 11 12 13 14 15 11 C 0.000000 12 C 2.527306 0.000000 13 C 3.334453 1.550796 0.000000 14 C 4.770493 2.548922 1.561365 0.000000 15 C 5.833649 3.914727 2.551563 1.533533 0.000000 16 C 5.428541 2.964183 2.519220 1.504764 2.480697 17 C 7.208550 4.782127 4.815553 3.914736 4.671672 18 C 6.613968 4.348038 4.261768 3.671090 4.357338 19 C 10.191441 8.873407 8.896731 8.913683 9.279530 20 C 7.281251 5.302221 5.264770 4.932397 5.493776 21 C 8.277322 6.342732 6.506320 6.140931 6.780670 22 C 9.124380 7.407523 7.565794 7.335726 7.895852 23 C 9.086948 7.585142 7.594531 7.532235 7.944882 24 C 8.185604 6.738296 6.562717 6.588083 6.884489 25 C 7.236300 5.551595 5.312928 5.228976 5.574940 26 C 3.240351 2.506114 1.523122 2.533778 3.003005 27 C 3.588842 3.563031 2.532737 3.624556 3.675268 28 C 4.245945 4.694002 3.802758 4.770277 4.680428 29 C 4.593800 5.048866 4.341790 5.120537 5.127284 30 C 4.320998 4.365818 3.838949 4.415227 4.667870 31 C 3.654579 3.092129 2.552576 3.115194 3.633711 32 H 3.127004 4.448756 5.181296 6.588333 7.550822 33 H 1.080609 2.864683 3.525173 4.844672 5.852220 34 H 4.228278 2.612872 1.929942 2.537018 3.130294 35 H 4.925122 2.758435 2.164588 1.092149 2.157140 36 H 8.140370 5.745064 5.875918 4.952004 5.670014 37 H 8.551600 6.506983 6.800583 6.305909 7.054930 38 H 9.971259 8.272003 8.529051 8.267960 8.875476 39 H 8.405870 7.187919 6.900347 7.063016 7.226849 40 H 6.670971 5.059746 4.591110 4.600672 4.799970 41 H 3.845381 3.805541 2.729179 3.872176 3.824216 42 H 5.420306 6.093621 5.424311 6.172676 6.095995 43 H 4.995648 5.041194 4.682366 5.083112 5.380571 44 H 2.757717 1.090409 2.183194 2.830062 4.241069 45 H 3.311312 1.089476 2.177578 2.737712 4.172776 46 H 5.962815 4.191603 2.756407 2.160413 1.090823 47 H 6.804376 4.715991 3.505961 2.174083 1.092174 48 H 5.817865 4.242200 2.819464 2.172510 1.091470 16 17 18 19 20 16 C 0.000000 17 C 2.432062 0.000000 18 C 2.227682 1.363744 0.000000 19 C 7.734123 6.611634 5.701336 0.000000 20 C 3.594665 2.534811 1.472622 4.228828 0.000000 21 C 4.717840 3.031819 2.501266 3.717814 1.398055 22 C 5.971165 4.407070 3.771522 2.452542 2.418325 23 C 6.316175 5.201796 4.266660 1.434695 2.794137 24 C 5.532158 4.934306 3.760140 2.454282 2.417459 25 C 4.150507 3.753975 2.484051 3.720351 1.397429 26 C 3.861526 6.242005 5.752528 10.273595 6.754800 27 C 4.881586 7.248076 6.571890 10.538405 7.387192 28 C 6.132586 8.535297 7.922251 11.879532 8.767513 29 C 6.571714 8.977667 8.550283 12.907317 9.545157 30 C 5.856528 8.192223 7.943507 12.700817 9.071453 31 C 4.511843 6.830009 6.585482 11.448745 7.735044 32 H 6.708715 7.883239 6.941223 8.596770 6.968115 33 H 5.715820 7.639359 7.176410 11.125203 7.994646 34 H 2.505686 4.245231 3.222506 7.078984 3.802258 35 H 2.120444 4.264705 4.329261 9.791321 5.697327 36 H 3.491107 1.079132 2.201898 6.600778 2.930572 37 H 4.823599 2.746440 2.724122 4.583327 2.156609 38 H 6.860739 5.074135 4.646170 2.668894 3.401931 39 H 6.173043 5.871976 4.629489 2.672201 3.400677 40 H 3.766185 4.017999 2.680106 4.594694 2.145604 41 H 4.912507 7.163973 6.314217 9.796346 6.944104 42 H 7.637139 10.045060 9.628263 13.928164 10.617622 43 H 6.489899 8.735790 8.628738 13.577563 9.831262 44 H 3.389173 5.145222 4.978969 9.789977 6.073052 45 H 2.551474 3.920240 3.492130 8.027661 4.407948 46 H 2.761944 4.796888 4.202267 8.596136 5.104608 47 H 2.690877 4.480882 4.406203 9.457207 5.600412 48 H 3.434338 5.704178 5.410995 10.255195 6.538563 21 22 23 24 25 21 C 0.000000 22 C 1.383482 0.000000 23 C 2.406322 1.397477 0.000000 24 C 2.780688 2.417869 1.396648 0.000000 25 C 2.407918 2.782524 2.407440 1.384413 0.000000 26 C 8.019405 9.055855 9.010470 7.906683 6.701297 27 C 8.710577 9.615741 9.373378 8.157538 7.076320 28 C 10.091442 10.998993 10.737150 9.503170 8.444351 29 C 10.829577 11.836155 11.702561 10.525972 9.386827 30 C 10.289385 11.394208 11.422256 10.340479 9.114418 31 C 8.930726 10.057773 10.142655 9.109406 7.852629 32 H 7.748341 8.151117 7.826776 7.044428 6.582877 33 H 9.020257 9.952578 9.971008 9.050920 8.020743 34 H 5.125603 6.001275 5.830339 4.707209 3.532690 35 H 6.794501 8.060667 8.386907 7.530284 6.158574 36 H 2.929834 4.248313 5.263262 5.269907 4.273325 37 H 1.084301 2.132834 3.384497 3.864719 3.394560 38 H 2.146699 1.083865 2.151694 3.398575 3.866347 39 H 3.864550 3.398797 2.151044 1.083878 2.146594 40 H 3.387745 3.865436 3.390613 2.142935 1.082934 41 H 8.287130 9.077838 8.702633 7.432980 6.453016 42 H 11.907871 12.903857 12.742981 11.547175 10.429428 43 H 10.999869 12.156916 12.270430 11.237315 9.979037 44 H 7.031583 8.173710 8.474188 7.697796 6.475993 45 H 5.349019 6.434918 6.719164 5.995930 4.816082 46 H 6.457722 7.444869 7.324586 6.168834 4.938829 47 H 6.796273 7.952853 8.107271 7.141716 5.829066 48 H 7.839946 8.942186 8.942958 7.832051 6.550475 26 27 28 29 30 26 C 0.000000 27 C 1.391511 0.000000 28 C 2.401614 1.384210 0.000000 29 C 2.819037 2.426258 1.383719 0.000000 30 C 2.439836 2.785404 2.380340 1.389173 0.000000 31 C 1.392025 2.375729 2.716033 2.388280 1.381738 32 H 5.611175 5.565400 6.394025 7.183513 7.219689 33 H 3.042636 3.466185 3.851737 3.895457 3.512632 34 H 3.200708 3.615456 4.999275 5.878899 5.635991 35 H 2.748382 4.026693 4.977705 5.028587 4.074104 36 H 7.296479 8.323263 9.605053 10.016825 9.187247 37 H 8.319996 9.150062 10.514247 11.136897 10.472945 38 H 10.032980 10.637596 12.021183 12.827283 12.339058 39 H 8.129626 8.196816 9.492665 10.610091 10.565893 40 H 5.882798 6.142706 7.491847 8.486133 8.306163 41 H 2.144372 1.081200 2.145035 3.400285 3.866461 42 H 3.901652 3.398311 2.140405 1.082985 2.165464 43 H 3.404187 3.867991 3.379523 2.166307 1.083304 44 H 2.716116 3.950535 4.873502 4.922909 3.996108 45 H 3.453897 4.477315 5.691415 6.104956 5.400441 46 H 3.319509 3.663686 4.763728 5.475595 5.252244 47 H 4.012856 4.735641 5.661571 5.993360 5.440163 48 H 2.672633 3.195660 3.950196 4.277140 3.896920 31 32 33 34 35 31 C 0.000000 32 H 6.483994 0.000000 33 H 3.057942 4.158280 0.000000 34 H 4.434155 4.814105 4.816950 0.000000 35 H 2.805564 7.113618 4.799749 3.531301 0.000000 36 H 7.828595 8.693328 8.580071 5.281663 5.211903 37 H 9.094925 8.248113 9.230055 5.663432 6.806630 38 H 10.988940 8.917884 10.804123 7.026477 8.930644 39 H 9.408747 7.054854 9.294689 4.979325 8.067552 40 H 7.100189 6.208586 7.413912 2.736093 5.613548 41 H 3.363487 5.186159 4.004517 3.177890 4.516066 42 H 3.384176 7.961201 4.657891 6.930648 6.036827 43 H 2.129967 8.021435 4.066461 6.552405 4.538955 44 H 2.769747 5.161912 2.731137 3.613371 2.597033 45 H 4.082214 4.579162 3.809017 2.518506 3.043948 46 H 4.256876 7.273155 6.134576 2.689267 3.057133 47 H 4.448005 8.510542 6.798226 3.945979 2.525976 48 H 3.098754 7.810795 5.669877 3.788998 2.475715 36 37 38 39 40 36 H 0.000000 37 H 2.316718 0.000000 38 H 4.714136 2.460124 0.000000 39 H 6.282411 4.948529 4.291509 0.000000 40 H 4.739753 4.288338 4.949268 2.474879 0.000000 41 H 8.239523 8.838526 10.122262 7.367836 5.472362 42 H 11.080153 12.219775 13.899412 11.591216 9.509642 43 H 9.681028 11.097936 13.068753 11.517192 9.215179 44 H 6.043273 7.052982 8.982976 8.205660 6.031967 45 H 4.831104 5.465692 7.258864 6.560868 4.499887 46 H 5.806036 6.889777 8.470744 6.395637 4.056829 47 H 5.370635 6.979100 8.883894 7.560616 5.167472 48 H 6.700216 8.116094 9.932192 8.098372 5.710644 41 42 43 44 45 41 H 0.000000 42 H 4.279988 0.000000 43 H 4.949129 2.532341 0.000000 44 H 4.441478 5.919393 4.469391 0.000000 45 H 4.560378 7.160318 6.041328 1.774024 0.000000 46 H 3.499665 6.436950 6.087578 4.752813 4.375468 47 H 4.900763 6.914245 6.022192 4.939757 4.826424 48 H 3.547537 5.178776 4.598589 4.434768 4.736995 46 47 48 46 H 0.000000 47 H 1.776632 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338055 0.0735406 0.0655833 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1404102474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0993034893 Hartrees. 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-44707.chk" B after Tr= 0.000029 -0.000021 0.000023 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827039 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000767 -0.000000810 -0.000000577 2 9 -0.000001680 0.000000079 0.000000525 3 9 0.000000844 0.000001090 0.000000784 4 8 0.000000133 0.000003445 -0.000001578 5 7 0.000001440 -0.000000560 -0.000004035 6 7 -0.000002234 -0.000000877 -0.000000744 7 7 0.000003171 -0.000003858 0.000000342 8 7 -0.000004899 -0.000001276 -0.000000194 9 7 0.000003930 -0.000001741 0.000002627 10 6 0.000000558 0.000005701 0.000000682 11 6 -0.000003837 0.000001089 0.000003904 12 6 0.000002734 -0.000000670 0.000003395 13 6 0.000004134 0.000001198 0.000000743 14 6 -0.000004207 -0.000000551 0.000001565 15 6 -0.000000338 -0.000002830 -0.000002154 16 6 0.000004396 0.000002295 0.000003967 17 6 -0.000000547 0.000000091 0.000001407 18 6 -0.000001721 -0.000000579 -0.000004868 19 6 0.000000686 -0.000001775 0.000004516 20 6 -0.000001471 0.000000244 -0.000000976 21 6 -0.000002052 0.000003516 0.000000899 22 6 -0.000005238 0.000000522 0.000003324 23 6 0.000001176 0.000001667 -0.000003917 24 6 0.000001245 0.000001189 -0.000005560 25 6 -0.000000700 -0.000002982 -0.000003005 26 6 -0.000002372 0.000000443 -0.000001002 27 6 0.000001479 0.000002714 -0.000001171 28 6 -0.000003547 -0.000000215 0.000000072 29 6 0.000000963 -0.000001915 0.000001055 30 6 0.000001426 0.000000905 -0.000000086 31 6 0.000004029 -0.000001768 -0.000001600 32 1 -0.000000436 -0.000000364 -0.000000218 33 1 -0.000000397 0.000000107 0.000000536 34 1 -0.000001488 -0.000000063 0.000000252 35 1 0.000001565 -0.000001850 0.000000143 36 1 0.000000272 -0.000000929 -0.000000560 37 1 0.000000403 0.000000068 -0.000000023 38 1 -0.000000439 -0.000001330 0.000001508 39 1 0.000001517 -0.000000588 0.000000683 40 1 0.000000951 0.000001729 0.000001443 41 1 0.000000729 -0.000000249 -0.000000612 42 1 0.000000238 -0.000000053 0.000000996 43 1 0.000000406 -0.000000138 0.000000161 44 1 0.000000323 -0.000000723 0.000001262 45 1 -0.000001947 0.000002557 -0.000001671 46 1 0.000000406 -0.000000231 -0.000000333 47 1 -0.000000698 -0.000001317 -0.000000896 48 1 0.000000327 -0.000000405 -0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005701 RMS 0.000002025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009056 RMS 0.000001411 Search for a local minimum. Step number 278 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 DE= 1.37D-09 DEPred=-3.79D-11 R=-3.62D+01 Trust test=-3.62D+01 RLast= 4.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 1 1 -1 ITU= 1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00175 0.00214 0.00304 0.00340 0.00394 Eigenvalues --- 0.00657 0.00804 0.00955 0.01157 0.01360 Eigenvalues --- 0.01474 0.01638 0.01667 0.01706 0.01841 Eigenvalues --- 0.01940 0.01996 0.02016 0.02079 0.02102 Eigenvalues --- 0.02136 0.02167 0.02217 0.02234 0.02310 Eigenvalues --- 0.02357 0.02513 0.02573 0.02655 0.02851 Eigenvalues --- 0.03221 0.03559 0.03803 0.03903 0.04387 Eigenvalues --- 0.04515 0.04752 0.04907 0.04996 0.05307 Eigenvalues --- 0.05391 0.05441 0.05635 0.06240 0.07034 Eigenvalues --- 0.07189 0.07446 0.07870 0.08768 0.11101 Eigenvalues --- 0.11734 0.12376 0.13132 0.13455 0.13584 Eigenvalues --- 0.13938 0.14279 0.14702 0.14986 0.15148 Eigenvalues --- 0.15443 0.15553 0.15649 0.16086 0.16535 Eigenvalues --- 0.16783 0.17407 0.17707 0.19164 0.19565 Eigenvalues --- 0.20301 0.20486 0.20604 0.21380 0.22047 Eigenvalues --- 0.22114 0.22367 0.22515 0.22847 0.22978 Eigenvalues --- 0.23659 0.23830 0.24567 0.25072 0.26463 Eigenvalues --- 0.27390 0.28197 0.28378 0.28845 0.29444 Eigenvalues --- 0.30804 0.30954 0.31754 0.32014 0.33311 Eigenvalues --- 0.33677 0.34221 0.34380 0.34839 0.34946 Eigenvalues --- 0.35196 0.35369 0.35476 0.35545 0.35619 Eigenvalues --- 0.35780 0.35967 0.36253 0.36643 0.36892 Eigenvalues --- 0.37631 0.37689 0.37976 0.39002 0.39240 Eigenvalues --- 0.39364 0.41028 0.41999 0.42582 0.43549 Eigenvalues --- 0.43899 0.44935 0.45375 0.45756 0.47161 Eigenvalues --- 0.47808 0.48061 0.48980 0.49711 0.50252 Eigenvalues --- 0.50449 0.51896 0.52912 0.53586 0.55863 Eigenvalues --- 0.60531 0.63583 1.30162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 278 277 276 275 274 273 272 271 270 269 RFO step: Lambda=-1.55854818D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11349 0.88651 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 -0.00000 0.00000 0.00000 3.28311 R2 3.25236 -0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 0.00000 0.00001 0.00000 0.00001 2.56799 R4 2.53436 -0.00000 0.00000 0.00000 0.00000 2.53436 R5 2.65096 -0.00000 -0.00001 -0.00000 -0.00001 2.65095 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55415 -0.00000 -0.00000 -0.00000 -0.00000 2.55414 R8 2.54571 -0.00000 -0.00001 -0.00000 -0.00001 2.54570 R9 2.72666 -0.00000 -0.00000 0.00000 -0.00000 2.72666 R10 2.48936 0.00000 0.00000 0.00000 0.00001 2.48936 R11 2.56827 -0.00000 -0.00001 -0.00000 -0.00001 2.56827 R12 2.48546 0.00000 0.00000 0.00000 0.00000 2.48546 R13 2.45421 -0.00000 -0.00001 -0.00000 -0.00001 2.45421 R14 2.60922 -0.00000 -0.00001 -0.00000 -0.00001 2.60921 R15 2.18567 0.00001 0.00000 0.00000 0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 0.00000 -0.00000 2.04206 R18 2.93058 0.00000 0.00001 0.00000 0.00001 2.93059 R19 2.06057 -0.00000 -0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 -0.00000 -0.00000 2.05881 R21 2.95055 0.00001 0.00002 0.00000 0.00002 2.95057 R22 2.87828 0.00000 0.00000 0.00000 0.00000 2.87829 R23 2.89796 0.00001 0.00001 0.00000 0.00002 2.89797 R24 2.84359 0.00000 -0.00000 0.00000 -0.00000 2.84359 R25 2.06386 -0.00000 -0.00000 -0.00000 -0.00001 2.06386 R26 2.06136 0.00000 -0.00000 0.00000 0.00000 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 -0.00000 -0.00000 0.00000 0.00000 2.57710 R30 2.03926 -0.00000 -0.00000 -0.00000 -0.00000 2.03926 R31 2.78285 0.00000 0.00000 0.00000 0.00000 2.78286 R32 2.71118 0.00001 0.00002 0.00000 0.00002 2.71120 R33 2.64194 0.00000 0.00000 0.00000 0.00001 2.64195 R34 2.64076 0.00000 0.00000 0.00000 0.00001 2.64076 R35 2.61440 0.00000 0.00000 0.00000 0.00001 2.61441 R36 2.04903 -0.00000 -0.00000 -0.00000 -0.00000 2.04903 R37 2.64085 0.00001 0.00001 0.00000 0.00001 2.64086 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63928 0.00001 0.00001 0.00000 0.00001 2.63929 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61617 R41 2.04823 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04645 -0.00000 -0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63055 -0.00000 -0.00000 -0.00000 -0.00001 2.63054 R45 2.61578 -0.00000 -0.00000 0.00000 -0.00000 2.61577 R46 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R47 2.61485 -0.00000 -0.00001 -0.00000 -0.00001 2.61484 R48 2.62516 -0.00000 -0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 -0.00000 -0.00000 2.61111 R51 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55983 0.00000 0.00000 0.00000 0.00000 1.55983 A2 1.87130 -0.00000 -0.00000 -0.00000 -0.00001 1.87129 A3 1.91139 -0.00000 0.00000 0.00000 0.00000 1.91139 A4 2.10248 -0.00000 0.00001 -0.00000 0.00000 2.10248 A5 2.26616 0.00000 -0.00000 0.00000 -0.00000 2.26616 A6 1.78736 0.00000 -0.00000 0.00000 -0.00000 1.78736 A7 1.78766 0.00000 0.00000 -0.00000 0.00000 1.78766 A8 1.96260 0.00000 0.00000 0.00000 0.00000 1.96260 A9 2.00995 -0.00000 -0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 0.00000 -0.00000 0.00000 -0.00000 2.12365 A11 2.14956 0.00000 0.00000 0.00000 0.00000 2.14956 A12 1.92835 0.00000 0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 -0.00000 -0.00000 0.00000 -0.00000 2.14303 A14 2.21180 0.00000 0.00000 0.00000 0.00000 2.21180 A15 1.95292 -0.00000 -0.00000 -0.00000 -0.00001 1.95291 A16 1.91094 0.00000 -0.00001 0.00000 -0.00001 1.91093 A17 1.85396 0.00000 0.00002 0.00000 0.00002 1.85398 A18 1.92480 0.00000 -0.00000 -0.00000 -0.00000 1.92479 A19 1.91804 0.00000 0.00002 0.00000 0.00002 1.91805 A20 1.90138 -0.00000 -0.00002 -0.00000 -0.00002 1.90135 A21 1.91807 -0.00000 -0.00001 0.00000 -0.00000 1.91807 A22 1.92542 0.00000 0.00000 -0.00000 0.00000 1.92542 A23 1.86602 -0.00000 -0.00000 0.00000 -0.00000 1.86601 A24 1.91939 0.00000 0.00001 0.00000 0.00001 1.91940 A25 1.90638 0.00000 -0.00000 -0.00000 -0.00001 1.90637 A26 1.92782 -0.00000 0.00000 0.00000 0.00000 1.92782 A27 1.93838 0.00000 0.00000 0.00000 0.00000 1.93838 A28 1.92829 0.00000 -0.00001 0.00000 -0.00000 1.92829 A29 1.88523 -0.00000 -0.00000 0.00000 -0.00000 1.88523 A30 1.91050 -0.00000 0.00001 -0.00000 0.00001 1.91051 A31 1.90816 -0.00000 -0.00001 -0.00000 -0.00001 1.90815 A32 1.89248 -0.00000 0.00000 -0.00000 0.00000 1.89248 A33 1.91398 0.00000 0.00000 0.00000 0.00000 1.91399 A34 1.93144 0.00000 0.00000 0.00000 0.00000 1.93145 A35 1.93000 0.00000 -0.00000 -0.00000 -0.00000 1.93000 A36 1.90149 -0.00000 -0.00000 0.00000 0.00000 1.90149 A37 1.89358 -0.00000 -0.00000 -0.00000 -0.00000 1.89358 A38 1.89263 -0.00000 -0.00000 -0.00000 -0.00000 1.89263 A39 1.98376 -0.00000 -0.00000 -0.00000 -0.00000 1.98376 A40 2.13780 -0.00000 0.00000 -0.00000 -0.00000 2.13780 A41 2.16148 0.00000 -0.00000 0.00000 0.00000 2.16148 A42 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A43 2.11513 0.00000 0.00001 -0.00000 0.00001 2.11514 A44 2.23918 0.00000 -0.00000 0.00000 -0.00000 2.23918 A45 1.98987 0.00000 0.00000 -0.00000 0.00000 1.98988 A46 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A47 2.21023 -0.00000 -0.00000 0.00000 -0.00000 2.21023 A48 2.11537 -0.00000 -0.00000 -0.00000 -0.00000 2.11537 A49 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A50 2.07588 0.00000 0.00000 -0.00000 0.00000 2.07588 A51 2.10804 0.00000 0.00000 0.00000 0.00000 2.10804 A52 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A53 2.07874 -0.00000 -0.00000 -0.00000 -0.00000 2.07874 A54 2.09142 -0.00000 -0.00000 0.00000 -0.00000 2.09142 A55 2.10212 0.00000 0.00001 0.00000 0.00001 2.10213 A56 2.08960 -0.00000 -0.00000 -0.00000 -0.00000 2.08959 A57 2.09403 -0.00000 -0.00001 -0.00000 -0.00001 2.09402 A58 2.09750 0.00000 0.00001 0.00000 0.00001 2.09750 A59 2.09166 -0.00000 0.00000 -0.00000 0.00000 2.09166 A60 2.09290 -0.00000 -0.00000 -0.00000 -0.00000 2.09290 A61 2.08974 -0.00000 -0.00001 -0.00000 -0.00001 2.08973 A62 2.10054 0.00000 0.00001 0.00000 0.00001 2.10055 A63 2.10640 0.00000 0.00000 0.00000 0.00000 2.10640 A64 2.08099 -0.00000 -0.00000 0.00000 0.00000 2.08099 A65 2.09578 -0.00000 -0.00000 -0.00000 -0.00000 2.09578 A66 2.10508 0.00000 0.00000 -0.00000 0.00000 2.10508 A67 2.13234 0.00000 0.00000 0.00000 0.00000 2.13234 A68 2.04530 -0.00000 -0.00000 -0.00000 -0.00000 2.04530 A69 2.09118 -0.00000 -0.00000 -0.00000 -0.00000 2.09118 A70 2.09000 0.00000 0.00001 0.00000 0.00001 2.09001 A71 2.10195 -0.00000 -0.00001 -0.00000 -0.00001 2.10194 A72 2.07174 -0.00000 -0.00000 -0.00000 -0.00000 2.07174 A73 2.07411 -0.00000 -0.00000 0.00000 -0.00000 2.07411 A74 2.13734 0.00000 0.00000 -0.00000 0.00000 2.13734 A75 2.06441 0.00000 -0.00000 0.00000 -0.00000 2.06441 A76 2.09257 -0.00000 0.00000 -0.00000 0.00000 2.09257 A77 2.12621 -0.00000 0.00000 -0.00000 0.00000 2.12621 A78 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A79 2.12718 0.00000 0.00000 0.00000 0.00000 2.12719 A80 2.07795 0.00000 0.00000 -0.00000 -0.00000 2.07795 A81 2.07980 -0.00000 -0.00000 -0.00000 -0.00000 2.07980 A82 2.05327 -0.00000 -0.00000 -0.00000 -0.00000 2.05327 A83 2.15009 0.00000 0.00000 0.00000 0.00001 2.15009 A84 3.13948 0.00000 0.00002 0.00000 0.00002 3.13950 A85 3.14454 -0.00000 -0.00001 0.00000 -0.00001 3.14453 D1 -0.00089 0.00000 0.00001 -0.00000 0.00001 -0.00088 D2 3.12337 -0.00000 -0.00002 -0.00001 -0.00003 3.12333 D3 0.00786 -0.00000 -0.00000 -0.00000 -0.00000 0.00786 D4 -3.11158 -0.00000 0.00000 -0.00000 0.00000 -3.11157 D5 1.15824 0.00000 0.00006 -0.00000 0.00005 1.15829 D6 -0.96104 -0.00000 0.00005 -0.00001 0.00004 -0.96100 D7 -3.05790 0.00000 0.00005 -0.00001 0.00004 -3.05786 D8 0.00898 -0.00000 -0.00001 -0.00000 -0.00001 0.00897 D9 3.07333 0.00000 0.00002 0.00000 0.00002 3.07335 D10 -0.01114 0.00000 0.00003 0.00000 0.00003 -0.01111 D11 3.13154 0.00000 0.00001 0.00000 0.00001 3.13155 D12 -3.06600 0.00000 -0.00000 -0.00000 -0.00001 -3.06601 D13 0.07668 -0.00000 -0.00003 -0.00000 -0.00003 0.07665 D14 -1.59060 -0.00000 0.00008 0.00001 0.00009 -1.59052 D15 2.55310 -0.00000 0.00009 0.00001 0.00010 2.55320 D16 0.50253 0.00000 0.00011 0.00001 0.00012 0.50265 D17 1.45612 0.00000 0.00011 0.00001 0.00013 1.45625 D18 -0.68336 0.00000 0.00013 0.00001 0.00014 -0.68322 D19 -2.73393 0.00000 0.00014 0.00002 0.00016 -2.73377 D20 -0.00428 -0.00000 -0.00001 -0.00000 -0.00001 -0.00429 D21 3.13071 0.00000 0.00002 0.00000 0.00002 3.13073 D22 -0.00210 0.00000 0.00002 0.00000 0.00003 -0.00208 D23 -3.13698 -0.00000 -0.00001 -0.00000 -0.00001 -3.13699 D24 0.00784 -0.00000 -0.00003 -0.00000 -0.00003 0.00781 D25 -3.13490 -0.00000 -0.00001 -0.00000 -0.00001 -3.13491 D26 -0.00634 -0.00000 -0.00002 0.00000 -0.00002 -0.00636 D27 -3.13033 0.00000 0.00002 0.00001 0.00003 -3.13030 D28 0.01276 0.00000 0.00002 -0.00000 0.00001 0.01278 D29 -3.13993 0.00000 0.00003 0.00001 0.00004 -3.13989 D30 0.88828 -0.00000 0.00002 -0.00001 0.00001 0.88829 D31 3.01116 0.00000 0.00003 -0.00001 0.00002 3.01118 D32 -1.15370 0.00000 0.00003 -0.00001 0.00002 -1.15367 D33 3.01985 -0.00000 0.00001 -0.00001 -0.00000 3.01985 D34 -1.14045 0.00000 0.00001 -0.00001 0.00000 -1.14045 D35 0.97788 0.00000 0.00001 -0.00001 0.00001 0.97788 D36 -1.16691 -0.00000 -0.00001 -0.00001 -0.00002 -1.16692 D37 0.95598 -0.00000 -0.00001 -0.00001 -0.00001 0.95596 D38 3.07430 0.00000 -0.00000 -0.00001 -0.00001 3.07429 D39 -1.01743 -0.00000 0.00001 -0.00001 0.00000 -1.01743 D40 1.10608 0.00000 0.00001 -0.00001 0.00001 1.10609 D41 -3.10977 -0.00000 0.00001 -0.00001 0.00001 -3.10976 D42 -3.13592 0.00000 0.00001 -0.00001 -0.00000 -3.13592 D43 -1.01241 0.00000 0.00001 -0.00001 0.00001 -1.01240 D44 1.05493 0.00000 0.00001 -0.00001 0.00001 1.05493 D45 1.04181 -0.00000 0.00000 -0.00000 -0.00000 1.04181 D46 -3.11786 0.00000 0.00001 -0.00000 0.00001 -3.11785 D47 -1.05053 -0.00000 0.00001 -0.00000 0.00001 -1.05052 D48 -0.03143 0.00000 -0.00003 -0.00000 -0.00003 -0.03146 D49 -3.13953 0.00000 -0.00001 -0.00000 -0.00001 -3.13954 D50 2.04323 -0.00000 -0.00003 -0.00001 -0.00004 2.04319 D51 -1.06488 -0.00000 -0.00002 -0.00000 -0.00002 -1.06490 D52 -2.12675 0.00000 -0.00003 -0.00001 -0.00003 -2.12678 D53 1.04833 0.00000 -0.00001 -0.00000 -0.00001 1.04832 D54 0.99088 0.00000 0.00002 0.00000 0.00003 0.99091 D55 3.08907 0.00000 0.00003 0.00000 0.00003 3.08910 D56 -1.09658 0.00000 0.00002 0.00000 0.00003 -1.09655 D57 -1.14299 -0.00000 0.00002 0.00000 0.00002 -1.14297 D58 0.95520 -0.00000 0.00003 0.00000 0.00003 0.95523 D59 3.05273 -0.00000 0.00002 0.00000 0.00003 3.05276 D60 3.06952 0.00000 0.00002 0.00000 0.00002 3.06954 D61 -1.11548 0.00000 0.00002 0.00000 0.00003 -1.11545 D62 0.98205 0.00000 0.00002 0.00000 0.00002 0.98208 D63 2.39219 -0.00000 -0.00004 0.00003 -0.00001 2.39218 D64 -0.76852 -0.00000 -0.00008 0.00002 -0.00006 -0.76858 D65 -1.75110 0.00000 -0.00004 0.00003 -0.00000 -1.75110 D66 1.37138 -0.00000 -0.00008 0.00003 -0.00005 1.37133 D67 0.32928 0.00000 -0.00004 0.00003 -0.00000 0.32928 D68 -2.83143 -0.00000 -0.00008 0.00002 -0.00005 -2.83148 D69 -0.01315 -0.00000 -0.00001 0.00000 -0.00000 -0.01316 D70 3.14049 -0.00000 -0.00003 -0.00001 -0.00003 3.14046 D71 3.10429 -0.00000 -0.00001 0.00000 -0.00001 3.10428 D72 -0.02525 -0.00000 -0.00003 -0.00001 -0.00004 -0.02529 D73 2.85368 -0.00000 -0.00003 0.00002 -0.00001 2.85367 D74 -0.28889 -0.00000 -0.00002 0.00002 0.00000 -0.28889 D75 -0.30054 0.00000 -0.00001 0.00003 0.00002 -0.30052 D76 2.84008 0.00000 0.00000 0.00003 0.00003 2.84011 D77 3.12813 -0.00000 -0.00003 0.00000 -0.00002 3.12811 D78 -0.03432 0.00000 -0.00001 0.00000 -0.00001 -0.03433 D79 -0.01249 -0.00000 -0.00003 -0.00000 -0.00004 -0.01253 D80 3.10824 -0.00000 -0.00002 0.00000 -0.00002 3.10822 D81 -3.13128 -0.00000 -0.00000 -0.00000 -0.00001 -3.13129 D82 0.00510 0.00000 0.00004 0.00000 0.00004 0.00515 D83 0.00936 0.00000 0.00001 -0.00000 0.00000 0.00936 D84 -3.13744 0.00000 0.00005 0.00001 0.00005 -3.13739 D85 0.00662 0.00000 0.00004 0.00000 0.00004 0.00666 D86 3.13841 0.00000 0.00004 0.00000 0.00004 3.13845 D87 -3.11432 0.00000 0.00002 0.00000 0.00002 -3.11429 D88 0.01747 0.00000 0.00002 0.00000 0.00002 0.01749 D89 3.14112 -0.00000 -0.00000 -0.00000 -0.00001 3.14112 D90 0.00252 -0.00000 -0.00001 -0.00000 -0.00001 0.00251 D91 0.00926 -0.00000 -0.00000 -0.00000 -0.00001 0.00926 D92 -3.12934 -0.00000 -0.00001 -0.00000 -0.00001 -3.12936 D93 3.13898 -0.00000 -0.00002 -0.00000 -0.00002 3.13895 D94 -0.00104 -0.00000 -0.00002 -0.00000 -0.00002 -0.00106 D95 -0.00561 -0.00000 -0.00002 -0.00000 -0.00002 -0.00562 D96 3.13756 -0.00000 -0.00001 -0.00000 -0.00001 3.13755 D97 -0.00041 0.00000 0.00002 0.00000 0.00002 -0.00038 D98 -3.13675 -0.00000 -0.00002 -0.00000 -0.00003 -3.13678 D99 3.13960 0.00000 0.00001 0.00000 0.00001 3.13962 D100 0.00326 -0.00000 -0.00003 -0.00000 -0.00003 0.00323 D101 -3.11103 -0.00000 -0.00001 0.00000 -0.00001 -3.11104 D102 0.01923 0.00000 0.00001 0.00000 0.00001 0.01924 D103 -0.00130 -0.00000 -0.00002 -0.00000 -0.00002 -0.00133 D104 3.12895 -0.00000 -0.00000 -0.00000 -0.00000 3.12895 D105 -0.02424 -0.00000 -0.00000 -0.00000 -0.00001 -0.02424 D106 3.10848 -0.00000 -0.00001 -0.00000 -0.00001 3.10848 D107 -3.13343 -0.00000 0.00001 0.00000 0.00001 -3.13342 D108 -0.00071 0.00000 0.00001 0.00000 0.00001 -0.00070 D109 -3.14078 -0.00000 -0.00000 -0.00000 -0.00001 -3.14079 D110 0.00244 0.00000 0.00002 -0.00000 0.00002 0.00246 D111 0.01223 -0.00000 -0.00002 -0.00001 -0.00003 0.01220 D112 -3.12773 0.00000 -0.00000 -0.00000 -0.00000 -3.12774 D113 -3.14145 0.00000 0.00002 0.00001 0.00003 -3.14142 D114 -0.00178 0.00000 0.00001 0.00000 0.00001 -0.00177 D115 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00148 D116 3.13817 -0.00000 -0.00001 -0.00000 -0.00001 3.13816 D117 -0.00053 -0.00000 -0.00001 -0.00000 -0.00002 -0.00055 D118 3.14124 -0.00000 -0.00000 -0.00000 -0.00001 3.14123 D119 -3.14016 -0.00000 -0.00000 0.00000 -0.00000 -3.14016 D120 0.00161 0.00000 0.00001 -0.00000 0.00001 0.00162 D121 3.13449 0.00000 0.00001 -0.00000 0.00001 3.13450 D122 0.00165 0.00000 0.00001 -0.00000 0.00001 0.00165 D123 -0.00727 0.00000 -0.00000 0.00000 0.00000 -0.00727 D124 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000401 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.412935D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003775 7.875855 6.630624 2 9 0 -2.037082 10.798572 2.859689 3 9 0 2.342609 9.517437 -0.057248 4 8 0 1.068591 8.394158 4.422537 5 7 0 1.132124 11.116287 5.112675 6 7 0 2.111199 10.810095 5.992711 7 7 0 2.805824 12.410452 4.557048 8 7 0 -0.505515 7.375326 6.474931 9 7 0 3.789779 4.383141 12.018223 10 6 0 3.087544 11.612200 5.620294 11 6 0 1.571224 12.065100 4.263147 12 6 0 -0.112799 10.386886 5.120415 13 6 0 -0.073832 9.166315 4.164556 14 6 0 -1.363123 8.304705 4.346907 15 6 0 -1.346708 7.084819 3.417736 16 6 0 -1.492450 7.846112 5.774240 17 6 0 -2.215778 7.205934 8.006257 18 6 0 -0.890225 7.012843 7.750482 19 6 0 3.003145 4.832225 11.299008 20 6 0 0.112349 6.461145 8.677357 21 6 0 -0.129544 6.399334 10.052941 22 6 0 0.812070 5.864722 10.914094 23 6 0 2.024160 5.386738 10.408790 24 6 0 2.280239 5.453811 9.037452 25 6 0 1.330424 5.987087 8.183009 26 6 0 0.038924 9.658080 2.727421 27 6 0 1.155312 9.346524 1.957409 28 6 0 1.257519 9.832320 0.665284 29 6 0 0.283506 10.631410 0.093076 30 6 0 -0.835478 10.950592 0.851885 31 6 0 -0.934492 10.461561 2.140389 32 1 0 4.036711 11.628249 6.136298 33 1 0 0.961928 12.462346 3.463979 34 1 0 0.964662 8.014304 5.313053 35 1 0 -2.224803 8.931017 4.106033 36 1 0 -2.763729 6.974750 8.906718 37 1 0 -1.055246 6.790108 10.460467 38 1 0 0.620013 5.822172 11.979961 39 1 0 3.222467 5.086014 8.647931 40 1 0 1.524363 6.036297 7.118722 41 1 0 1.942339 8.734952 2.376411 42 1 0 0.407609 10.991376 -0.920766 43 1 0 -1.632795 11.571852 0.462182 44 1 0 -0.928391 11.056385 4.845514 45 1 0 -0.261998 10.050226 6.145770 46 1 0 -0.449015 6.493712 3.603845 47 1 0 -2.225234 6.458712 3.588117 48 1 0 -1.343979 7.398750 2.372390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867928 0.000000 3 F 8.718156 5.415858 0.000000 4 O 4.661378 4.227162 4.790966 0.000000 5 N 5.469025 3.901378 5.545241 2.808970 0.000000 6 N 5.931244 5.198480 6.190841 3.064184 1.351594 7 N 7.655960 5.378932 5.465878 4.377977 2.187431 8 N 2.552660 5.209058 7.441089 2.779954 4.304926 9 N 9.347602 12.609076 13.201223 9.010414 10.004248 10 C 7.217009 5.877476 6.097331 3.983289 2.080211 11 C 6.639679 4.073531 5.074587 3.708620 1.347127 12 C 4.116279 2.997204 5.795961 2.419438 1.442886 13 C 4.041206 2.867280 4.877100 1.402822 2.481058 14 C 2.844472 2.980841 5.882155 2.434533 3.836359 15 C 3.700576 3.818377 5.621762 2.925348 5.026944 16 C 1.737349 4.184287 7.176856 2.947267 4.245010 17 C 1.721075 6.279024 9.546834 5.004198 5.905263 18 C 2.542827 6.290221 8.813901 4.101244 5.280736 19 C 8.193936 11.498839 12.302522 7.982212 9.014482 20 C 3.987575 7.568262 9.518839 4.770160 5.951239 21 C 4.706759 8.644934 10.865083 6.092315 6.946056 22 C 6.078934 9.865799 11.664271 6.971668 7.831848 23 C 6.763903 10.137582 11.256200 6.767046 7.853172 24 C 6.291258 9.239615 9.961451 5.604567 6.984675 25 C 4.976206 7.926426 9.021625 4.472549 5.981218 26 C 5.260165 2.372344 3.616784 2.351836 3.001815 27 C 6.426493 3.621316 2.344723 2.644122 3.617776 28 C 7.587600 4.074733 1.341128 4.027525 4.630721 29 C 7.819133 3.614861 2.345941 4.936182 5.113867 30 C 6.895603 2.344832 3.602874 4.786480 4.696088 31 C 5.579428 1.358923 4.057138 3.673512 3.678865 32 H 7.993326 6.950934 6.759106 4.712330 3.121944 33 H 6.840346 3.482437 4.793517 4.180952 2.135190 34 H 4.183737 4.773009 5.744413 0.973709 3.112956 35 H 2.844947 2.253082 6.207903 3.351841 4.130096 36 H 2.459719 7.191397 10.625094 6.067064 6.835551 37 H 4.432078 8.648908 11.384466 6.598504 7.217984 38 H 6.779739 10.723995 12.708922 7.995685 8.686169 39 H 7.114691 9.685036 9.807741 5.782469 7.296010 40 H 4.911848 7.314541 8.017631 3.610630 5.475799 41 H 6.580306 4.508644 2.587507 2.250824 3.716765 42 H 8.852542 4.506165 2.581160 5.977736 6.078070 43 H 7.320495 2.551362 4.504916 5.751490 5.429493 44 H 4.196380 2.288922 6.091377 3.354742 2.078626 45 H 3.532749 3.809104 6.748723 2.735426 2.036503 46 H 4.195058 4.648392 5.508147 2.566141 5.113196 47 H 3.445471 4.404588 6.596186 3.910434 5.940466 48 H 4.595118 3.503804 4.897235 3.318800 5.240261 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344809 6.324217 0.000000 9 N 8.968286 11.003409 7.624356 0.000000 10 C 1.317314 1.359068 5.620639 9.679149 0.000000 11 C 2.204088 1.315250 5.585589 11.138926 2.084753 12 C 2.426144 3.595909 3.325422 9.942576 3.463159 13 C 3.289152 4.355558 2.954966 9.974283 4.253919 14 C 4.588743 5.855035 2.475424 10.038932 5.689418 15 C 5.697833 6.848643 3.184092 10.375497 6.709027 16 C 4.671105 6.386699 1.298710 8.881522 5.931566 17 C 5.980558 8.012524 2.301880 7.754402 7.296111 18 C 5.149507 7.279627 1.380734 6.857943 6.443170 19 C 8.042841 10.145072 6.484580 1.156607 8.844376 20 C 5.487813 7.721788 2.463364 5.385441 6.688108 21 C 6.400095 8.657642 3.727744 4.825811 7.561216 22 C 7.096792 9.339897 4.870741 3.504416 8.138526 23 C 6.994436 9.175317 5.082223 2.591311 7.925709 24 C 6.163505 8.291267 4.244898 3.508567 7.089039 25 C 5.354290 7.522235 2.866254 4.830107 6.426265 26 C 4.035292 4.310316 4.421675 11.323114 4.634802 27 C 4.397661 4.343957 5.201151 11.523696 4.720545 28 C 5.483273 4.918316 6.549588 12.845042 5.573965 29 C 6.178842 5.427165 7.207823 13.912007 6.274928 30 C 5.927119 5.396156 6.671585 13.755418 6.210117 31 C 4.923220 4.860903 5.338269 12.523478 5.441552 32 H 2.097043 2.149641 6.231680 9.335395 1.080478 33 H 3.231910 2.144165 6.090729 12.101462 3.144947 34 H 3.097245 4.825716 1.979816 8.131785 4.188781 35 H 5.088360 6.133277 3.314785 10.929827 6.140258 36 H 6.853191 8.915514 3.342690 7.703659 8.157445 37 H 6.793196 9.019228 4.065610 5.629774 7.990154 38 H 7.934114 10.162816 5.829619 3.481335 8.947541 39 H 6.407043 8.399780 4.884744 3.489232 7.195547 40 H 4.939779 6.988144 2.515526 5.645365 5.981598 41 H 4.172811 4.360055 4.963712 10.738521 4.484733 42 H 7.122587 6.145865 8.282871 14.917282 7.095981 43 H 6.721943 6.096926 7.418540 14.650050 6.992092 44 H 3.258195 3.982596 4.047718 10.873871 4.127585 45 H 2.496576 4.184045 2.706055 9.111446 3.733004 46 H 5.558106 6.819852 3.003926 9.655239 6.540049 47 H 6.597064 7.853252 3.483003 10.561963 7.675532 48 H 6.056588 6.863727 4.187411 11.335407 6.923904 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334499 1.550799 0.000000 14 C 4.770533 2.548942 1.561376 0.000000 15 C 5.833717 3.914754 2.551584 1.533541 0.000000 16 C 5.428569 2.964196 2.519226 1.504764 2.480709 17 C 7.208589 4.782161 4.815568 3.914737 4.671667 18 C 6.614041 4.348081 4.261784 3.671085 4.357320 19 C 10.191576 8.873465 8.896770 8.913704 9.279539 20 C 7.281338 5.302261 5.264787 4.932396 5.493762 21 C 8.277393 6.342765 6.506333 6.140927 6.780658 22 C 9.124478 7.407568 7.565818 7.335729 7.895843 23 C 9.087057 7.585182 7.594553 7.532240 7.944876 24 C 8.185709 6.738326 6.562732 6.588087 6.884485 25 C 7.236404 5.551631 5.312946 5.228979 5.574933 26 C 3.240393 2.506113 1.523124 2.533790 3.003029 27 C 3.588881 3.563014 2.532739 3.624583 3.675319 28 C 4.245979 4.693987 3.802757 4.770295 4.680465 29 C 4.593820 5.048860 4.341791 5.120549 5.127307 30 C 4.321002 4.365819 3.838950 4.415236 4.667885 31 C 3.654593 3.092137 2.552577 3.115200 3.633720 32 H 3.127004 4.448756 5.181259 6.588328 7.550797 33 H 1.080609 2.864673 3.525255 4.844729 5.852327 34 H 4.228377 2.612887 1.929934 2.536997 3.130272 35 H 4.925138 2.758457 2.164595 1.092145 2.157140 36 H 8.140407 5.745101 5.875934 4.952005 5.670007 37 H 8.551646 6.507009 6.800590 6.305903 7.054918 38 H 9.971367 8.272061 8.529083 8.267969 8.875469 39 H 8.405984 7.187949 6.900369 7.063031 7.226860 40 H 6.671054 5.059758 4.591115 4.600674 4.799973 41 H 3.845437 3.805527 2.729191 3.872214 3.824282 42 H 5.420318 6.093612 5.424310 6.172688 6.096017 43 H 4.995635 5.041197 4.682366 5.083115 5.380578 44 H 2.757668 1.090408 2.183195 2.830079 4.241094 45 H 3.311297 1.089473 2.177593 2.737742 4.172817 46 H 5.962920 4.191638 2.756441 2.160423 1.090824 47 H 6.804436 4.716023 3.505985 2.174094 1.092175 48 H 5.817920 4.242217 2.819472 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611646 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228846 0.000000 21 C 4.717835 3.031814 2.501270 3.717829 1.398058 22 C 5.971165 4.407066 3.771529 2.452554 2.418330 23 C 6.316180 5.201799 4.266669 1.434707 2.794143 24 C 5.532164 4.934315 3.760148 2.454302 2.417465 25 C 4.150513 3.753981 2.484056 3.720370 1.397432 26 C 3.861534 6.242020 5.752542 10.273636 6.754815 27 C 4.881607 7.248099 6.571909 10.538447 7.387211 28 C 6.132600 8.535314 7.922265 11.879572 8.767528 29 C 6.571722 8.977680 8.550295 12.907358 9.545171 30 C 5.856534 8.192236 7.943519 12.700859 9.071467 31 C 4.511847 6.830022 6.585495 11.448786 7.735059 32 H 6.708746 7.883352 6.941344 8.596964 6.968254 33 H 5.715846 7.639370 7.176465 11.125331 7.994717 34 H 2.505670 4.245233 3.222512 7.079032 3.802273 35 H 2.120442 4.264708 4.329260 9.791344 5.697328 36 H 3.491108 1.079132 2.201897 6.600780 2.930566 37 H 4.823590 2.746433 2.724126 4.583339 2.156613 38 H 6.860744 5.074133 4.646182 2.668897 3.401941 39 H 6.173061 5.871994 4.629505 2.672212 3.400688 40 H 3.766195 4.018012 2.680111 4.594712 2.145605 41 H 4.912541 7.164007 6.314247 9.796394 6.944133 42 H 7.637147 10.045072 9.628273 13.928203 10.617633 43 H 6.489899 8.735798 8.628748 13.577603 9.831274 44 H 3.389182 5.145254 4.979009 9.790033 6.073088 45 H 2.551503 3.920290 3.492201 8.027737 4.408013 46 H 2.761948 4.796868 4.202233 8.596131 5.104577 47 H 2.690907 4.480892 4.406199 9.457233 5.600416 48 H 3.434350 5.704180 5.410978 10.255196 6.538547 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019418 9.055879 9.010492 7.906698 6.701314 27 C 8.710593 9.615767 9.373401 8.157554 7.076340 28 C 10.091454 10.999016 10.737171 9.503183 8.444367 29 C 10.829589 11.836179 11.702582 10.525984 9.386842 30 C 10.289399 11.394233 11.422278 10.340494 9.114434 31 C 8.930739 10.057798 10.142677 9.109420 7.852644 32 H 7.748505 8.151312 7.826942 7.044542 6.582988 33 H 9.020302 9.952653 9.971106 9.051028 8.020849 34 H 5.125617 6.001303 5.830366 4.707230 3.532710 35 H 6.794501 8.060673 8.386915 7.530289 6.158579 36 H 2.929823 4.248300 5.263258 5.269910 4.273326 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146708 1.083867 2.151699 3.398587 3.866357 39 H 3.864562 3.398808 2.151046 1.083880 2.146604 40 H 3.387749 3.865442 3.390615 2.142933 1.082932 41 H 8.287155 9.077872 8.702663 7.433003 6.453045 42 H 11.907882 12.903879 12.743000 11.547185 10.429441 43 H 10.999881 12.156939 12.270451 11.237327 9.979050 44 H 7.031613 8.173753 8.474226 7.697824 6.476025 45 H 5.349070 6.434981 6.719225 5.995984 4.816145 46 H 6.457694 7.444844 7.324566 6.168817 4.938807 47 H 6.796279 7.952860 8.107285 7.141734 5.829080 48 H 7.839933 8.942175 8.942946 7.832037 6.550459 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611088 5.565235 6.393845 7.183367 7.219589 33 H 3.042755 3.466338 3.851896 3.895583 3.512706 34 H 3.200701 3.615454 4.999271 5.878893 5.635984 35 H 2.748391 4.026712 4.977718 5.028596 4.074112 36 H 7.296495 8.323286 9.605070 10.016840 9.187263 37 H 8.320005 9.150073 10.514255 11.136905 10.472954 38 H 10.033013 10.637629 12.021215 12.827316 12.339093 39 H 8.129648 8.196838 9.492686 10.610111 10.565913 40 H 5.882803 6.142716 7.491853 8.486135 8.306166 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166306 1.083303 44 H 2.716114 3.950518 4.873485 4.922902 3.996110 45 H 3.453902 4.477313 5.691409 6.104953 5.400440 46 H 3.319552 3.663762 4.763791 5.475640 5.252278 47 H 4.012875 4.735690 5.661603 5.993371 5.440163 48 H 2.672646 3.195698 3.950224 4.277157 3.896934 31 32 33 34 35 31 C 0.000000 32 H 6.483926 0.000000 33 H 3.058012 4.158280 0.000000 34 H 4.434146 4.814126 4.817069 0.000000 35 H 2.805570 7.113620 4.799768 3.531282 0.000000 36 H 7.828611 8.693460 8.580071 5.281666 5.211909 37 H 9.094935 8.248277 9.230066 5.663440 6.806628 38 H 10.988975 8.918114 10.804201 7.026512 8.930657 39 H 9.408767 7.054936 9.294819 4.979354 8.067567 40 H 7.100192 6.208621 7.414012 2.736095 5.613550 41 H 3.363486 5.185972 4.004681 3.177901 4.516095 42 H 3.384171 7.961039 4.658005 6.930640 6.036836 43 H 2.129966 8.021351 4.066491 6.552395 4.538957 44 H 2.769756 5.161917 2.731056 3.613378 2.597057 45 H 4.082219 4.579207 3.808978 2.518549 3.043971 46 H 4.256902 7.273137 6.134730 2.689252 3.057135 47 H 4.448002 8.510540 6.798310 3.945974 2.525971 48 H 3.098760 7.810729 5.669989 3.788962 2.475725 36 37 38 39 40 36 H 0.000000 37 H 2.316709 0.000000 38 H 4.714124 2.460133 0.000000 39 H 6.282422 4.948540 4.291517 0.000000 40 H 4.739763 4.288342 4.949277 2.474889 0.000000 41 H 8.239557 8.838546 10.122302 7.367865 5.472381 42 H 11.080167 12.219782 13.899444 11.591233 9.509644 43 H 9.681040 11.097943 13.068787 11.517211 9.215180 44 H 6.043309 7.053007 8.983033 8.205689 6.031978 45 H 4.831153 5.465732 7.258937 6.560922 4.499927 46 H 5.806010 6.889748 8.470720 6.395639 4.056823 47 H 5.370641 6.979104 8.883899 7.560652 5.167503 48 H 6.700217 8.116083 9.932184 8.098369 5.710633 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532340 0.000000 44 H 4.441465 5.919384 4.469394 0.000000 45 H 4.560385 7.160312 6.041324 1.774007 0.000000 46 H 3.499761 6.436994 6.087601 4.752844 4.375517 47 H 4.900833 6.914256 6.022180 4.939782 4.826474 48 H 3.547582 5.178793 4.598597 4.434789 4.737025 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338054 0.0735400 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1355061500 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0943995656 Hartrees. 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-44707.chk" B after Tr= -0.000012 0.000004 -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. SCF Done: E(RCAM-B3LYP) = -1794.79827039 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000255 -0.000000367 2 9 -0.000000033 -0.000000097 -0.000000096 3 9 0.000000303 0.000000345 0.000000215 4 8 -0.000000054 0.000000171 -0.000000008 5 7 -0.000000327 0.000000161 0.000000146 6 7 -0.000000309 0.000000052 0.000000338 7 7 -0.000000391 0.000000035 0.000000492 8 7 0.000000118 0.000000017 -0.000000070 9 7 0.000000125 0.000000039 0.000000473 10 6 0.000000003 0.000000565 0.000000160 11 6 -0.000000051 0.000000168 0.000000027 12 6 -0.000000103 -0.000000206 0.000000182 13 6 0.000000069 0.000000251 -0.000000001 14 6 0.000000282 0.000000046 -0.000000077 15 6 0.000000295 -0.000000112 -0.000000114 16 6 -0.000000012 -0.000000296 -0.000000278 17 6 -0.000000043 -0.000000304 -0.000000236 18 6 0.000000021 -0.000000402 -0.000000049 19 6 -0.000000561 0.000000104 -0.000000351 20 6 -0.000000057 -0.000000024 0.000000005 21 6 -0.000000219 -0.000000180 -0.000000223 22 6 -0.000000070 -0.000000155 -0.000000075 23 6 -0.000000060 0.000000099 -0.000000045 24 6 -0.000000079 0.000000057 0.000000228 25 6 -0.000000045 -0.000000005 0.000000117 26 6 0.000000046 -0.000000077 -0.000000047 27 6 0.000000194 0.000000076 0.000000084 28 6 0.000000336 0.000000257 0.000000091 29 6 0.000000280 0.000000123 0.000000006 30 6 0.000000126 0.000000059 -0.000000121 31 6 0.000000109 -0.000000113 -0.000000019 32 1 -0.000000383 0.000000236 0.000000362 33 1 -0.000000204 0.000000097 0.000000161 34 1 0.000000091 0.000000034 0.000000135 35 1 0.000000104 -0.000000316 -0.000000223 36 1 -0.000000177 -0.000000372 -0.000000189 37 1 -0.000000324 -0.000000222 -0.000000151 38 1 -0.000000308 -0.000000156 -0.000000047 39 1 0.000000035 0.000000178 0.000000125 40 1 0.000000121 0.000000071 -0.000000049 41 1 0.000000197 0.000000260 0.000000094 42 1 0.000000306 0.000000192 0.000000124 43 1 0.000000126 -0.000000008 -0.000000052 44 1 -0.000000105 -0.000000125 -0.000000029 45 1 -0.000000215 -0.000000044 -0.000000067 46 1 0.000000332 0.000000022 -0.000000126 47 1 0.000000280 -0.000000218 -0.000000282 48 1 0.000000326 -0.000000028 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000565 RMS 0.000000202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000421 RMS 0.000000066 Search for a local minimum. Step number 279 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 DE= -1.42D-09 DEPred=-1.41D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.99D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 1 1 ITU= -1 1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00170 0.00211 0.00308 0.00349 0.00501 Eigenvalues --- 0.00634 0.00831 0.01136 0.01286 0.01404 Eigenvalues --- 0.01480 0.01604 0.01650 0.01746 0.01844 Eigenvalues --- 0.01918 0.01983 0.01999 0.02095 0.02113 Eigenvalues --- 0.02129 0.02177 0.02232 0.02251 0.02282 Eigenvalues --- 0.02390 0.02424 0.02647 0.02706 0.02838 Eigenvalues --- 0.03316 0.03543 0.03721 0.04024 0.04216 Eigenvalues --- 0.04454 0.04634 0.04992 0.05243 0.05290 Eigenvalues --- 0.05352 0.05757 0.05915 0.06253 0.06687 Eigenvalues --- 0.07166 0.07641 0.08187 0.08636 0.11325 Eigenvalues --- 0.11693 0.12629 0.12974 0.13378 0.13793 Eigenvalues --- 0.14010 0.14142 0.14783 0.14995 0.15203 Eigenvalues --- 0.15300 0.15527 0.15636 0.15904 0.16396 Eigenvalues --- 0.16608 0.17914 0.18293 0.19201 0.19496 Eigenvalues --- 0.19956 0.20531 0.21018 0.21648 0.21825 Eigenvalues --- 0.22156 0.22455 0.22695 0.22800 0.22880 Eigenvalues --- 0.23834 0.24221 0.24787 0.25502 0.26541 Eigenvalues --- 0.27165 0.28125 0.28662 0.28995 0.30050 Eigenvalues --- 0.30788 0.31183 0.32204 0.32798 0.33236 Eigenvalues --- 0.33498 0.33990 0.34471 0.34667 0.34912 Eigenvalues --- 0.35085 0.35450 0.35474 0.35575 0.35643 Eigenvalues --- 0.35851 0.35910 0.36401 0.36580 0.36834 Eigenvalues --- 0.37383 0.37789 0.37893 0.38915 0.39406 Eigenvalues --- 0.39905 0.41223 0.42051 0.43450 0.43830 Eigenvalues --- 0.44147 0.45103 0.45376 0.46035 0.47285 Eigenvalues --- 0.47728 0.48318 0.49417 0.50111 0.50514 Eigenvalues --- 0.51041 0.52082 0.52528 0.55452 0.56184 Eigenvalues --- 0.61629 0.64516 1.30253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 279 278 277 276 275 274 273 272 271 270 RFO step: Lambda=-4.46970279D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.93791 0.06209 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 -0.00000 0.00000 0.00000 3.28311 R2 3.25236 0.00000 -0.00000 0.00000 0.00000 3.25236 R3 2.56799 0.00000 -0.00000 0.00000 0.00000 2.56799 R4 2.53436 -0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 -0.00000 0.00000 -0.00000 0.00000 2.65095 R6 1.84004 0.00000 -0.00000 0.00000 0.00000 1.84004 R7 2.55414 0.00000 0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 0.00000 0.00000 0.00000 0.00000 2.72666 R10 2.48936 0.00000 -0.00000 0.00000 0.00000 2.48936 R11 2.56827 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R12 2.48546 -0.00000 -0.00000 0.00000 -0.00000 2.48546 R13 2.45421 0.00000 0.00000 -0.00000 -0.00000 2.45421 R14 2.60921 0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 0.00000 -0.00000 0.00000 0.00000 2.18567 R16 2.04181 -0.00000 0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.93059 -0.00000 -0.00000 -0.00000 -0.00000 2.93058 R19 2.06057 -0.00000 0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 0.00000 -0.00000 -0.00000 2.05881 R21 2.95057 -0.00000 -0.00000 0.00000 -0.00000 2.95057 R22 2.87829 0.00000 -0.00000 0.00000 0.00000 2.87829 R23 2.89797 -0.00000 -0.00000 0.00000 0.00000 2.89797 R24 2.84359 -0.00000 0.00000 -0.00000 -0.00000 2.84359 R25 2.06386 -0.00000 0.00000 -0.00000 -0.00000 2.06386 R26 2.06136 -0.00000 -0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 0.00000 -0.00000 0.00000 0.00000 2.06391 R28 2.06258 0.00000 -0.00000 0.00000 0.00000 2.06258 R29 2.57710 0.00000 -0.00000 0.00000 0.00000 2.57710 R30 2.03926 0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78286 -0.00000 -0.00000 -0.00000 -0.00000 2.78286 R32 2.71120 -0.00000 -0.00000 0.00000 -0.00000 2.71120 R33 2.64195 -0.00000 -0.00000 0.00000 -0.00000 2.64195 R34 2.64076 -0.00000 -0.00000 0.00000 -0.00000 2.64076 R35 2.61441 0.00000 -0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64086 -0.00000 -0.00000 0.00000 0.00000 2.64086 R38 2.04821 0.00000 -0.00000 0.00000 0.00000 2.04821 R39 2.63929 -0.00000 -0.00000 0.00000 -0.00000 2.63929 R40 2.61617 -0.00000 -0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 -0.00000 -0.00000 0.00000 -0.00000 2.04824 R42 2.04644 0.00000 0.00000 0.00000 0.00000 2.04644 R43 2.62958 0.00000 -0.00000 0.00000 0.00000 2.62958 R44 2.63054 0.00000 0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 0.00000 0.00000 -0.00000 0.00000 2.61577 R46 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 -0.00000 0.00000 -0.00000 0.00000 2.61484 R48 2.62515 0.00000 0.00000 -0.00000 0.00000 2.62515 R49 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 -0.00000 -0.00000 -0.00000 -0.00000 1.55983 A2 1.87129 0.00000 0.00000 -0.00000 0.00000 1.87129 A3 1.91139 -0.00000 -0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 0.00000 -0.00000 -0.00000 -0.00000 2.10248 A5 2.26616 -0.00000 0.00000 0.00000 0.00000 2.26616 A6 1.78736 -0.00000 0.00000 0.00000 0.00000 1.78736 A7 1.78766 0.00000 -0.00000 0.00000 0.00000 1.78767 A8 1.96260 -0.00000 -0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 -0.00000 0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 0.00000 -0.00000 0.00000 0.00000 2.14956 A12 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 -0.00000 0.00000 -0.00000 -0.00000 2.14303 A14 2.21180 0.00000 -0.00000 0.00000 0.00000 2.21180 A15 1.95291 -0.00000 0.00000 -0.00000 -0.00000 1.95291 A16 1.91093 0.00000 0.00000 -0.00000 0.00000 1.91093 A17 1.85398 0.00000 -0.00000 0.00000 -0.00000 1.85398 A18 1.92479 -0.00000 0.00000 0.00000 0.00000 1.92479 A19 1.91805 0.00000 -0.00000 0.00000 0.00000 1.91805 A20 1.90135 -0.00000 0.00000 -0.00000 -0.00000 1.90135 A21 1.91807 -0.00000 0.00000 -0.00000 -0.00000 1.91807 A22 1.92542 -0.00000 -0.00000 -0.00000 -0.00000 1.92542 A23 1.86601 0.00000 0.00000 -0.00000 0.00000 1.86601 A24 1.91940 0.00000 -0.00000 0.00000 0.00000 1.91940 A25 1.90637 0.00000 0.00000 0.00000 0.00000 1.90637 A26 1.92782 -0.00000 -0.00000 -0.00000 -0.00000 1.92782 A27 1.93838 -0.00000 -0.00000 0.00000 -0.00000 1.93838 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88523 0.00000 0.00000 0.00000 0.00000 1.88523 A30 1.91051 -0.00000 -0.00000 -0.00000 -0.00000 1.91050 A31 1.90815 0.00000 0.00000 -0.00000 -0.00000 1.90815 A32 1.89248 -0.00000 -0.00000 -0.00000 -0.00000 1.89248 A33 1.91399 -0.00000 -0.00000 0.00000 -0.00000 1.91399 A34 1.93145 0.00000 -0.00000 0.00000 0.00000 1.93145 A35 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 A36 1.90149 0.00000 -0.00000 0.00000 0.00000 1.90149 A37 1.89358 0.00000 0.00000 -0.00000 0.00000 1.89358 A38 1.89263 -0.00000 0.00000 -0.00000 -0.00000 1.89263 A39 1.98376 0.00000 0.00000 0.00000 0.00000 1.98376 A40 2.13780 -0.00000 0.00000 -0.00000 -0.00000 2.13780 A41 2.16148 0.00000 -0.00000 0.00000 0.00000 2.16148 A42 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A43 2.11514 0.00000 -0.00000 0.00000 0.00000 2.11514 A44 2.23918 -0.00000 0.00000 -0.00000 -0.00000 2.23918 A45 1.98988 0.00000 -0.00000 0.00000 0.00000 1.98988 A46 2.08302 -0.00000 -0.00000 0.00000 -0.00000 2.08302 A47 2.21023 -0.00000 0.00000 -0.00000 -0.00000 2.21023 A48 2.11537 -0.00000 0.00000 -0.00000 -0.00000 2.11537 A49 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A50 2.07588 0.00000 -0.00000 0.00000 0.00000 2.07588 A51 2.10804 -0.00000 -0.00000 -0.00000 -0.00000 2.10804 A52 2.09622 0.00000 -0.00000 0.00000 -0.00000 2.09622 A53 2.07874 0.00000 0.00000 0.00000 0.00000 2.07874 A54 2.09142 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.985370D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003779 7.875838 6.630616 2 9 0 -2.037083 10.798579 2.859695 3 9 0 2.342596 9.517440 -0.057257 4 8 0 1.068589 8.394158 4.422532 5 7 0 1.132131 11.116279 5.112678 6 7 0 2.111201 10.810082 5.992718 7 7 0 2.805845 12.410426 4.557052 8 7 0 -0.505513 7.375331 6.474932 9 7 0 3.789782 4.383167 12.018234 10 6 0 3.087555 11.612178 5.620302 11 6 0 1.571243 12.065084 4.263148 12 6 0 -0.112796 10.386885 5.120415 13 6 0 -0.073833 9.166316 4.164554 14 6 0 -1.363123 8.304705 4.346906 15 6 0 -1.346710 7.084821 3.417733 16 6 0 -1.492450 7.846109 5.774238 17 6 0 -2.215782 7.205918 8.006250 18 6 0 -0.890226 7.012839 7.750479 19 6 0 3.003147 4.832243 11.299014 20 6 0 0.112348 6.461146 8.677357 21 6 0 -0.129551 6.399327 10.052940 22 6 0 0.812063 5.864719 10.914095 23 6 0 2.024161 5.386750 10.408795 24 6 0 2.280246 5.453833 9.037459 25 6 0 1.330430 5.987103 8.183014 26 6 0 0.038919 9.658082 2.727418 27 6 0 1.155304 9.346525 1.957402 28 6 0 1.257509 9.832323 0.665278 29 6 0 0.283496 10.631417 0.093075 30 6 0 -0.835486 10.950600 0.851888 31 6 0 -0.934497 10.461565 2.140392 32 1 0 4.036719 11.628219 6.136309 33 1 0 0.961954 12.462332 3.463975 34 1 0 0.964666 8.014308 5.313051 35 1 0 -2.224805 8.931017 4.106035 36 1 0 -2.763734 6.974727 8.906708 37 1 0 -1.055260 6.790090 10.460463 38 1 0 0.620001 5.822163 11.979960 39 1 0 3.222480 5.086048 8.647940 40 1 0 1.524374 6.036321 7.118728 41 1 0 1.942331 8.734951 2.376401 42 1 0 0.407597 10.991386 -0.920766 43 1 0 -1.632802 11.571863 0.462189 44 1 0 -0.928384 11.056389 4.845513 45 1 0 -0.261998 10.050225 6.145768 46 1 0 -0.449013 6.493718 3.603834 47 1 0 -2.225232 6.458711 3.588118 48 1 0 -1.343990 7.398755 2.372387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867931 0.000000 3 F 8.718155 5.415858 0.000000 4 O 4.661381 4.227162 4.790967 0.000000 5 N 5.469036 3.901382 5.545245 2.808965 0.000000 6 N 5.931250 5.198483 6.190853 3.064182 1.351594 7 N 7.655971 5.378943 5.465877 4.377963 2.187431 8 N 2.552661 5.209056 7.441092 2.779956 4.304917 9 N 9.347601 12.609071 13.201234 9.010417 10.004229 10 C 7.217016 5.877483 6.097341 3.983280 2.080211 11 C 6.639693 4.073541 5.074581 3.708607 1.347127 12 C 4.116291 2.997203 5.795962 2.419437 1.442886 13 C 4.041210 2.867279 4.877100 1.402822 2.481057 14 C 2.844470 2.980842 5.882153 2.434532 3.836359 15 C 3.700568 3.818379 5.621758 2.925347 5.026942 16 C 1.737349 4.184287 7.176855 2.947268 4.245009 17 C 1.721076 6.279026 9.546837 5.004203 5.905270 18 C 2.542827 6.290221 8.813905 4.101248 5.280734 19 C 8.193935 11.498834 12.302532 7.982215 9.014465 20 C 3.987575 7.568260 9.518845 4.770165 5.951232 21 C 4.706758 8.644933 10.865092 6.092322 6.946055 22 C 6.078934 9.865797 11.664281 6.971675 7.831843 23 C 6.763902 10.137578 11.256209 6.767050 7.853157 24 C 6.291258 9.239610 9.961458 5.604567 6.984653 25 C 4.976206 7.926422 9.021631 4.472549 5.981198 26 C 5.260167 2.372344 3.616784 2.351836 3.001819 27 C 6.426493 3.621316 2.344723 2.644123 3.617780 28 C 7.587599 4.074733 1.341128 4.027526 4.630726 29 C 7.819133 3.614861 2.345941 4.936182 5.113872 30 C 6.895604 2.344832 3.602874 4.786480 4.696094 31 C 5.579429 1.358923 4.057138 3.673512 3.678871 32 H 7.993330 6.950940 6.759120 4.712322 3.121944 33 H 6.840364 3.482449 4.793499 4.180937 2.135191 34 H 4.183743 4.773008 5.744414 0.973709 3.112944 35 H 2.844945 2.253084 6.207902 3.351840 4.130100 36 H 2.459719 7.191399 10.625096 6.067069 6.835561 37 H 4.432077 8.648909 11.384476 6.598513 7.217991 38 H 6.779738 10.723994 12.708934 7.995694 8.686168 39 H 7.114691 9.685029 9.807747 5.782466 7.295980 40 H 4.911848 7.314536 8.017633 3.610624 5.475771 41 H 6.580306 4.508644 2.587507 2.250826 3.716768 42 H 8.852542 4.506165 2.581160 5.977737 6.078075 43 H 7.320496 2.551362 4.504916 5.751490 5.429499 44 H 4.196399 2.288919 6.091373 3.354741 2.078626 45 H 3.532761 3.809099 6.748725 2.735427 2.036503 46 H 4.195056 4.648390 5.508136 2.566136 5.113189 47 H 3.445457 4.404595 6.596184 3.910430 5.940465 48 H 4.595108 3.503805 4.897236 3.318804 5.240264 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344794 6.324203 0.000000 9 N 8.968260 11.003375 7.624356 0.000000 10 C 1.317314 1.359067 5.620623 9.679113 0.000000 11 C 2.204087 1.315250 5.585579 11.138901 2.084753 12 C 2.426144 3.595909 3.325418 9.942568 3.463159 13 C 3.289152 4.355554 2.954966 9.974283 4.253917 14 C 4.588740 5.855032 2.475424 10.038932 5.689415 15 C 5.697830 6.848637 3.184097 10.375505 6.709021 16 C 4.671100 6.386695 1.298710 8.881521 5.931561 17 C 5.980559 8.012529 2.301881 7.754401 7.296112 18 C 5.149499 7.279621 1.380734 6.857942 6.443160 19 C 8.042817 10.145041 6.484579 1.156607 8.844343 20 C 5.487799 7.721773 2.463364 5.385441 6.688091 21 C 6.400089 8.657636 3.727744 4.825811 7.561208 22 C 7.096782 9.339885 4.870741 3.504416 8.138512 23 C 6.994414 9.175290 5.082222 2.591311 7.925681 24 C 6.163475 8.291230 4.244897 3.508567 7.089000 25 C 5.354262 7.522203 2.866253 4.830107 6.426231 26 C 4.035300 4.310318 4.421676 11.323116 4.634808 27 C 4.397672 4.343956 5.201153 11.523703 4.720552 28 C 5.483285 4.918318 6.549590 12.845050 5.573976 29 C 6.178853 5.427173 7.207824 13.912012 6.274940 30 C 5.927128 5.396167 6.671585 13.755419 6.210129 31 C 4.923227 4.860911 5.338268 12.523478 5.441561 32 H 2.097042 2.149640 6.231661 9.335352 1.080478 33 H 3.231910 2.144166 6.090722 12.101440 3.144947 34 H 3.097231 4.825695 1.979820 8.131786 4.188761 35 H 5.088360 6.133282 3.314784 10.929825 6.140260 36 H 6.853195 8.915523 3.342691 7.703658 8.157450 37 H 6.793199 9.019234 4.065610 5.629774 7.990156 38 H 7.934109 10.162810 5.829619 3.481334 8.947533 39 H 6.407005 8.399731 4.884743 3.489233 7.195496 40 H 4.939743 6.988102 2.515525 5.645365 5.981554 41 H 4.172821 4.360047 4.963715 10.738530 4.484737 42 H 7.122598 6.145873 8.282872 14.917287 7.095994 43 H 6.721951 6.096940 7.418540 14.650049 6.992104 44 H 3.258194 3.982599 4.047717 10.873863 4.127586 45 H 2.496574 4.184045 2.706050 9.111438 3.733004 46 H 5.558099 6.819836 3.003937 9.655254 6.540037 47 H 6.597059 7.853247 3.483004 10.561966 7.675526 48 H 6.056591 6.863727 4.187417 11.335420 6.923906 11 12 13 14 15 11 C 0.000000 12 C 2.527301 0.000000 13 C 3.334494 1.550799 0.000000 14 C 4.770532 2.548942 1.561376 0.000000 15 C 5.833712 3.914754 2.551584 1.533541 0.000000 16 C 5.428569 2.964199 2.519227 1.504763 2.480708 17 C 7.208597 4.782170 4.815572 3.914736 4.671664 18 C 6.614038 4.348083 4.261787 3.671085 4.357322 19 C 10.191554 8.873457 8.896770 8.913704 9.279545 20 C 7.281328 5.302259 5.264789 4.932396 5.493766 21 C 8.277392 6.342768 6.506337 6.140928 6.780660 22 C 9.124471 7.407569 7.565821 7.335730 7.895846 23 C 9.087038 7.585176 7.594553 7.532241 7.944883 24 C 8.185681 6.738315 6.562730 6.588088 6.884494 25 C 7.236380 5.551621 5.312944 5.228980 5.574941 26 C 3.240393 2.506114 1.523124 2.533789 3.003027 27 C 3.588877 3.563015 2.532740 3.624581 3.675315 28 C 4.245976 4.693987 3.802758 4.770294 4.680462 29 C 4.593822 5.048860 4.341791 5.120549 5.127306 30 C 4.321008 4.365819 3.838950 4.415236 4.667885 31 C 3.654600 3.092137 2.552576 3.115200 3.633720 32 H 3.127004 4.448756 5.181257 6.588323 7.550790 33 H 1.080609 2.864674 3.525249 4.844729 5.852323 34 H 4.228359 2.612882 1.929934 2.537000 3.130277 35 H 4.925144 2.758460 2.164595 1.092145 2.157139 36 H 8.140419 5.745112 5.875939 4.952005 5.670003 37 H 8.551655 6.507018 6.800597 6.305903 7.054917 38 H 9.971366 8.272064 8.529088 8.267970 8.875472 39 H 8.405947 7.187933 6.900364 7.063031 7.226871 40 H 6.671021 5.059743 4.591109 4.600675 4.799983 41 H 3.845427 3.805529 2.729191 3.872212 3.824276 42 H 5.420320 6.093612 5.424310 6.172688 6.096017 43 H 4.995644 5.041196 4.682365 5.083116 5.380579 44 H 2.757672 1.090408 2.183194 2.830083 4.241097 45 H 3.311298 1.089473 2.177593 2.737740 4.172816 46 H 5.962906 4.191636 2.756438 2.160423 1.090824 47 H 6.804434 4.716024 3.505985 2.174095 1.092176 48 H 5.817920 4.242219 2.819475 2.172519 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734141 6.611645 5.701355 0.000000 20 C 3.594663 2.534810 1.472624 4.228845 0.000000 21 C 4.717835 3.031813 2.501269 3.717829 1.398058 22 C 5.971165 4.407065 3.771528 2.452554 2.418330 23 C 6.316179 5.201799 4.266668 1.434707 2.794142 24 C 5.532163 4.934315 3.760147 2.454301 2.417464 25 C 4.150513 3.753981 2.484056 3.720369 1.397432 26 C 3.861534 6.242023 5.752544 10.273637 6.754818 27 C 4.881606 7.248102 6.571912 10.538453 7.387216 28 C 6.132600 8.535316 7.922268 11.879579 8.767533 29 C 6.571722 8.977682 8.550297 12.907362 9.545174 30 C 5.856534 8.192237 7.943521 12.700860 9.071469 31 C 4.511847 6.830024 6.585496 11.448785 7.735060 32 H 6.708738 7.883349 6.941331 8.596923 6.968232 33 H 5.715849 7.639381 7.176466 11.125312 7.994711 34 H 2.505674 4.245241 3.222519 7.079033 3.802278 35 H 2.120441 4.264707 4.329259 9.791342 5.697327 36 H 3.491109 1.079132 2.201897 6.600779 2.930566 37 H 4.823589 2.746431 2.724126 4.583339 2.156613 38 H 6.860744 5.074132 4.646182 2.668897 3.401941 39 H 6.173060 5.871994 4.629504 2.672212 3.400688 40 H 3.766194 4.018013 2.680111 4.594711 2.145605 41 H 4.912541 7.164011 6.314251 9.796402 6.944140 42 H 7.637148 10.045074 9.628275 13.928208 10.617637 43 H 6.489900 8.735799 8.628748 13.577602 9.831274 44 H 3.389189 5.145267 4.979014 9.790026 6.073089 45 H 2.551504 3.920299 3.492203 8.027730 4.408011 46 H 2.761951 4.796871 4.202240 8.596145 5.104589 47 H 2.690904 4.480881 4.406195 9.457234 5.600415 48 H 3.434349 5.704176 5.410981 10.255206 6.538553 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019423 9.055883 9.010494 7.906698 6.701314 27 C 8.710601 9.615775 9.373407 8.157558 7.076342 28 C 10.091462 10.999024 10.737178 9.503188 8.444370 29 C 10.829594 11.836184 11.702586 10.525987 9.386844 30 C 10.289402 11.394235 11.422279 10.340493 9.114433 31 C 8.930742 10.057799 10.142677 9.109418 7.852642 32 H 7.748492 8.151292 7.826906 7.044495 6.582947 33 H 9.020303 9.952650 9.971091 9.051004 8.020828 34 H 5.125625 6.001309 5.830369 4.707229 3.532709 35 H 6.794500 8.060671 8.386913 7.530288 6.158578 36 H 2.929821 4.248299 5.263257 5.269910 4.273326 37 H 1.084300 2.132836 3.384504 3.864728 3.394566 38 H 2.146708 1.083867 2.151699 3.398587 3.866357 39 H 3.864562 3.398807 2.151046 1.083879 2.146604 40 H 3.387750 3.865442 3.390615 2.142933 1.082932 41 H 8.287164 9.077882 8.702672 7.433009 6.453049 42 H 11.907887 12.903885 12.743005 11.547188 10.429443 43 H 10.999882 12.156940 12.270451 11.237326 9.979049 44 H 7.031619 8.173755 8.474221 7.697815 6.476018 45 H 5.349074 6.434982 6.719219 5.995973 4.816135 46 H 6.457704 7.444855 7.324579 6.168833 4.938822 47 H 6.796273 7.952856 8.107285 7.141739 5.829084 48 H 7.839937 8.942181 8.942955 7.832049 6.550471 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375724 2.716025 2.388276 1.381738 32 H 5.611095 5.565245 6.393859 7.183382 7.219602 33 H 3.042750 3.466324 3.851883 3.895577 3.512708 34 H 3.200702 3.615456 4.999272 5.878894 5.635985 35 H 2.748391 4.026711 4.977717 5.028597 4.074113 36 H 7.296498 8.323289 9.605072 10.016842 9.187265 37 H 8.320011 9.150081 10.514263 11.136911 10.472958 38 H 10.033019 10.637638 12.021224 12.827323 12.339097 39 H 8.129646 8.196840 9.492689 10.610112 10.565912 40 H 5.882799 6.142715 7.491853 8.486135 8.306164 41 H 2.144379 1.081201 2.145029 3.400279 3.866459 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716112 3.950516 4.873482 4.922898 3.996106 45 H 3.453903 4.477315 5.691410 6.104953 5.400438 46 H 3.319545 3.663751 4.763781 5.475632 5.252272 47 H 4.012874 4.735687 5.661602 5.993373 5.440167 48 H 2.672647 3.195699 3.950225 4.277158 3.896935 31 32 33 34 35 31 C 0.000000 32 H 6.483936 0.000000 33 H 3.058016 4.158280 0.000000 34 H 4.434146 4.814106 4.817053 0.000000 35 H 2.805571 7.113620 4.799776 3.531284 0.000000 36 H 7.828614 8.693461 8.580087 5.281673 5.211907 37 H 9.094938 8.248276 9.230077 5.663450 6.806626 38 H 10.988978 8.918100 10.804202 7.026520 8.930655 39 H 9.408764 7.054877 9.294786 4.979350 8.067565 40 H 7.100188 6.208571 7.413983 2.736088 5.613549 41 H 3.363486 5.185979 4.004663 3.177903 4.516093 42 H 3.384171 7.961055 4.657998 6.930641 6.036836 43 H 2.129966 8.021364 4.066498 6.552396 4.538959 44 H 2.769754 5.161917 2.731062 3.613376 2.597064 45 H 4.082217 4.579206 3.808981 2.518547 3.043969 46 H 4.256897 7.273123 6.134716 2.689257 3.057134 47 H 4.448006 8.510531 6.798311 3.945976 2.525972 48 H 3.098760 7.810730 5.669987 3.788971 2.475722 36 37 38 39 40 36 H 0.000000 37 H 2.316706 0.000000 38 H 4.714122 2.460133 0.000000 39 H 6.282422 4.948541 4.291517 0.000000 40 H 4.739763 4.288342 4.949277 2.474888 0.000000 41 H 8.239560 8.838557 10.122314 7.367868 5.472381 42 H 11.080169 12.219788 13.899451 11.591235 9.509644 43 H 9.681042 11.097945 13.068788 11.517208 9.215178 44 H 6.043325 7.053018 8.983037 8.205675 6.031966 45 H 4.831165 5.465741 7.258941 6.560907 4.499911 46 H 5.806012 6.889755 8.470730 6.395655 4.056840 47 H 5.370629 6.979095 8.883894 7.560660 5.167511 48 H 6.700211 8.116083 9.932188 8.098384 5.710647 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441463 5.919379 4.469390 0.000000 45 H 4.560389 7.160311 6.041321 1.774007 0.000000 46 H 3.499749 6.436987 6.087598 4.752845 4.375516 47 H 4.900828 6.914259 6.022187 4.939788 4.826472 48 H 3.547583 5.178795 4.598598 4.434791 4.737025 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338056 0.0735401 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1356264312 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0945198404 Hartrees. 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-44707.chk" B after Tr= 0.000004 -0.000005 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827039 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000062 -0.000000312 -0.000000211 2 9 -0.000000016 -0.000000178 -0.000000169 3 9 0.000000372 0.000000321 0.000000172 4 8 0.000000073 0.000000067 0.000000082 5 7 -0.000000136 0.000000131 0.000000030 6 7 -0.000000082 0.000000043 0.000000318 7 7 -0.000000286 0.000000519 0.000000165 8 7 -0.000000126 -0.000000365 -0.000000101 9 7 -0.000000479 0.000000189 -0.000000170 10 6 -0.000000402 -0.000000002 0.000000572 11 6 -0.000000462 0.000000077 0.000000038 12 6 -0.000000173 0.000000078 0.000000052 13 6 0.000000249 -0.000000098 -0.000000053 14 6 0.000000066 -0.000000253 -0.000000180 15 6 0.000000230 -0.000000139 -0.000000246 16 6 -0.000000028 -0.000000070 -0.000000006 17 6 0.000000106 -0.000000359 -0.000000432 18 6 -0.000000161 -0.000000003 -0.000000094 19 6 0.000000345 -0.000000100 0.000000683 20 6 -0.000000157 -0.000000039 -0.000000092 21 6 -0.000000075 -0.000000230 -0.000000091 22 6 -0.000000375 0.000000029 -0.000000053 23 6 -0.000000274 0.000000047 0.000000018 24 6 0.000000005 -0.000000014 -0.000000104 25 6 -0.000000056 0.000000063 -0.000000121 26 6 0.000000224 -0.000000018 0.000000108 27 6 0.000000191 0.000000136 0.000000131 28 6 0.000000269 0.000000222 0.000000172 29 6 0.000000227 0.000000184 0.000000049 30 6 0.000000124 0.000000034 -0.000000015 31 6 -0.000000003 0.000000097 -0.000000069 32 1 -0.000000223 0.000000326 0.000000382 33 1 -0.000000146 0.000000117 0.000000241 34 1 0.000000021 0.000000117 -0.000000066 35 1 0.000000046 -0.000000091 -0.000000235 36 1 -0.000000131 -0.000000314 -0.000000294 37 1 -0.000000167 -0.000000252 -0.000000132 38 1 -0.000000255 -0.000000174 -0.000000043 39 1 0.000000098 0.000000121 0.000000133 40 1 0.000000087 0.000000039 0.000000070 41 1 0.000000244 0.000000235 0.000000132 42 1 0.000000298 0.000000170 0.000000035 43 1 0.000000133 -0.000000059 -0.000000079 44 1 -0.000000165 -0.000000061 -0.000000037 45 1 -0.000000163 -0.000000053 -0.000000006 46 1 0.000000315 -0.000000012 -0.000000097 47 1 0.000000378 -0.000000113 -0.000000259 48 1 0.000000382 -0.000000053 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000683 RMS 0.000000205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000448 RMS 0.000000090 Search for a local minimum. Step number 280 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 DE= 2.82D-11 DEPred=-5.99D-12 R=-4.71D+00 Trust test=-4.71D+00 RLast= 4.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 1 ITU= 1 -1 1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00092 0.00269 0.00295 0.00411 Eigenvalues --- 0.00598 0.00679 0.00759 0.01084 0.01121 Eigenvalues --- 0.01404 0.01420 0.01571 0.01661 0.01728 Eigenvalues --- 0.01792 0.01823 0.01903 0.01968 0.02069 Eigenvalues --- 0.02114 0.02150 0.02176 0.02218 0.02289 Eigenvalues --- 0.02336 0.02437 0.02616 0.02678 0.02824 Eigenvalues --- 0.03198 0.03349 0.03630 0.03939 0.04037 Eigenvalues --- 0.04429 0.04533 0.04745 0.05097 0.05263 Eigenvalues --- 0.05334 0.05387 0.05805 0.06091 0.06421 Eigenvalues --- 0.06820 0.07509 0.07869 0.08555 0.10542 Eigenvalues --- 0.11371 0.11942 0.12267 0.12695 0.13276 Eigenvalues --- 0.13835 0.13909 0.14584 0.14745 0.14946 Eigenvalues --- 0.15040 0.15323 0.15671 0.15733 0.16114 Eigenvalues --- 0.16354 0.17043 0.17802 0.18297 0.19276 Eigenvalues --- 0.19643 0.19759 0.20244 0.20843 0.21611 Eigenvalues --- 0.22044 0.22158 0.22530 0.22819 0.23178 Eigenvalues --- 0.23563 0.23964 0.24408 0.24813 0.25948 Eigenvalues --- 0.26836 0.27192 0.28112 0.28579 0.28865 Eigenvalues --- 0.30289 0.30798 0.31396 0.32130 0.33279 Eigenvalues --- 0.33849 0.34021 0.34294 0.34374 0.34774 Eigenvalues --- 0.34962 0.35072 0.35278 0.35376 0.35549 Eigenvalues --- 0.35640 0.35936 0.36096 0.36216 0.36477 Eigenvalues --- 0.37485 0.37784 0.37972 0.38289 0.39135 Eigenvalues --- 0.40583 0.41028 0.41570 0.42704 0.43564 Eigenvalues --- 0.44025 0.44181 0.44794 0.46015 0.46298 Eigenvalues --- 0.47294 0.47994 0.49343 0.49713 0.50203 Eigenvalues --- 0.50930 0.52422 0.55348 0.55787 0.57496 Eigenvalues --- 0.61084 0.64159 1.14323 Eigenvalue 1 is 1.20D-09 Eigenvector: D61 D55 D60 D58 D54 1 0.25958 0.25510 0.23725 0.23530 0.23277 D62 D56 D57 D59 D34 1 0.22409 0.21962 0.21297 0.19981 0.17296 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 280 279 278 277 276 275 274 273 272 271 RFO step: Lambda=-1.03521957D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. 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 3.28311 -0.00000 0.00000 -0.00000 -0.00000 3.28311 R2 3.25236 -0.00000 0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 -0.00000 0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 0.00000 0.00000 0.00000 2.53436 R5 2.65095 -0.00000 0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 -0.00000 0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 0.00000 0.00000 0.00000 0.00000 2.55414 R8 2.54570 -0.00000 0.00000 -0.00001 -0.00001 2.54570 R9 2.72666 -0.00000 0.00000 0.00000 0.00000 2.72666 R10 2.48936 -0.00000 0.00000 -0.00000 -0.00000 2.48936 R11 2.56826 0.00000 0.00000 0.00001 0.00001 2.56827 R12 2.48546 0.00000 0.00000 0.00000 0.00000 2.48546 R13 2.45421 -0.00000 0.00000 -0.00000 -0.00000 2.45421 R14 2.60921 -0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 -0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R18 2.93058 0.00000 0.00000 0.00000 0.00000 2.93059 R19 2.06057 0.00000 0.00000 0.00000 0.00000 2.06057 R20 2.05881 -0.00000 0.00000 -0.00000 -0.00000 2.05881 R21 2.95057 0.00000 0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 -0.00000 0.00000 0.00000 0.00000 2.87829 R23 2.89797 0.00000 0.00000 0.00000 0.00000 2.89797 R24 2.84359 0.00000 0.00000 0.00000 0.00000 2.84359 R25 2.06386 0.00000 0.00000 -0.00000 -0.00000 2.06385 R26 2.06136 -0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 -0.00000 0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 -0.00000 0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 -0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78286 -0.00000 0.00000 -0.00000 -0.00000 2.78286 R32 2.71120 0.00000 0.00000 0.00001 0.00001 2.71121 R33 2.64195 0.00000 0.00000 0.00000 0.00000 2.64195 R34 2.64076 0.00000 0.00000 0.00000 0.00000 2.64076 R35 2.61441 -0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 -0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 0.00000 0.00000 0.00000 0.00000 2.64087 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63929 0.00000 0.00000 0.00000 0.00000 2.63930 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61617 R41 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 -0.00000 0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 -0.00000 0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 0.00000 0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 -0.00000 0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 0.00000 0.00000 0.00000 2.62515 R49 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 -0.00000 0.00000 0.00000 0.00000 1.55983 A2 1.87129 -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 0.000190 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.480074D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003772 7.875870 6.630628 2 9 0 -2.037095 10.798566 2.859655 3 9 0 2.342609 9.517405 -0.057248 4 8 0 1.068586 8.394191 4.422547 5 7 0 1.132103 11.116306 5.112697 6 7 0 2.111142 10.810117 5.992776 7 7 0 2.805848 12.410419 4.557094 8 7 0 -0.505512 7.375347 6.474933 9 7 0 3.789788 4.383096 12.018189 10 6 0 3.087516 11.612195 5.620378 11 6 0 1.571250 12.065086 4.263161 12 6 0 -0.112827 10.386916 5.120407 13 6 0 -0.073841 9.166338 4.164556 14 6 0 -1.363123 8.304716 4.346907 15 6 0 -1.346695 7.084823 3.417746 16 6 0 -1.492449 7.846131 5.774244 17 6 0 -2.215770 7.205957 8.006263 18 6 0 -0.890216 7.012870 7.750488 19 6 0 3.003152 4.832187 11.298983 20 6 0 0.112360 6.461166 8.677355 21 6 0 -0.129526 6.399343 10.052941 22 6 0 0.812087 5.864715 10.914084 23 6 0 2.024170 5.386719 10.408770 24 6 0 2.280242 5.453802 9.037430 25 6 0 1.330428 5.987100 8.182997 26 6 0 0.038917 9.658086 2.727414 27 6 0 1.155304 9.346518 1.957407 28 6 0 1.257515 9.832294 0.665276 29 6 0 0.283503 10.631374 0.093052 30 6 0 -0.835485 10.950566 0.851855 31 6 0 -0.934499 10.461553 2.140367 32 1 0 4.036669 11.628234 6.136410 33 1 0 0.961995 12.462316 3.463955 34 1 0 0.964661 8.014350 5.313067 35 1 0 -2.224808 8.931021 4.106029 36 1 0 -2.763720 6.974778 8.906725 37 1 0 -1.055227 6.790113 10.460474 38 1 0 0.620034 5.822154 11.979952 39 1 0 3.222463 5.085996 8.647899 40 1 0 1.524362 6.036317 7.118710 41 1 0 1.942328 8.734950 2.376420 42 1 0 0.407604 10.991323 -0.920796 43 1 0 -1.632802 11.571817 0.462138 44 1 0 -0.928405 11.056422 4.845480 45 1 0 -0.262053 10.050265 6.145760 46 1 0 -0.448973 6.493752 3.603835 47 1 0 -2.225190 6.458685 3.588158 48 1 0 -1.344006 7.398741 2.372396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867941 0.000000 3 F 8.718149 5.415857 0.000000 4 O 4.661371 4.227163 4.790961 0.000000 5 N 5.469004 3.901407 5.545281 2.808959 0.000000 6 N 5.931189 5.198505 6.190919 3.064186 1.351595 7 N 7.655937 5.378984 5.465919 4.377930 2.187429 8 N 2.552659 5.209070 7.441075 2.779949 4.304909 9 N 9.347606 12.609106 13.201198 9.010417 10.004261 10 C 7.216961 5.877519 6.097415 3.983268 2.080213 11 C 6.639673 4.073580 5.074604 3.708577 1.347125 12 C 4.116271 2.997209 5.795975 2.419441 1.442886 13 C 4.041202 2.867281 4.877100 1.402822 2.481058 14 C 2.844472 2.980846 5.882147 2.434530 3.836356 15 C 3.700577 3.818377 5.621743 2.925346 5.026943 16 C 1.737348 4.184296 7.176846 2.947262 4.244993 17 C 1.721075 6.279039 9.546822 5.004190 5.905236 18 C 2.542828 6.290236 8.813887 4.101238 5.280711 19 C 8.193942 11.498871 12.302503 7.982218 9.014495 20 C 3.987576 7.568278 9.518818 4.770152 5.951219 21 C 4.706766 8.644960 10.865067 6.092309 6.946039 22 C 6.078940 9.865827 11.664252 6.971664 7.831840 23 C 6.763906 10.137608 11.256176 6.767045 7.853174 24 C 6.291257 9.239632 9.961422 5.604565 6.984677 25 C 4.976202 7.926436 9.021597 4.472543 5.981207 26 C 5.260165 2.372343 3.616784 2.351834 3.001839 27 C 6.426485 3.621314 2.344724 2.644118 3.617809 28 C 7.587595 4.074732 1.341128 4.027520 4.630763 29 C 7.819135 3.614861 2.345940 4.936179 5.113914 30 C 6.895610 2.344831 3.602873 4.786478 4.696130 31 C 5.579434 1.358923 4.057138 3.673510 3.678898 32 H 7.993265 6.950977 6.759204 4.712311 3.121948 33 H 6.840367 3.482497 4.793482 4.180897 2.135188 34 H 4.183731 4.773011 5.744406 0.973708 3.112928 35 H 2.844949 2.253088 6.207899 3.351837 4.130097 36 H 2.459717 7.191411 10.625082 6.067056 6.835521 37 H 4.432089 8.648942 11.384458 6.598501 7.217969 38 H 6.779748 10.724030 12.708907 7.995683 8.686164 39 H 7.114687 9.685049 9.807707 5.782469 7.296019 40 H 4.911841 7.314543 8.017598 3.610623 5.475788 41 H 6.580290 4.508640 2.587509 2.250817 3.716791 42 H 8.852545 4.506166 2.581161 5.977734 6.078121 43 H 7.320509 2.551364 4.504915 5.751490 5.429538 44 H 4.196405 2.288926 6.091375 3.354746 2.078626 45 H 3.532720 3.809096 6.748742 2.735442 2.036501 46 H 4.195083 4.648372 5.508080 2.566115 5.113167 47 H 3.445465 4.404619 6.596176 3.910416 5.940461 48 H 4.595107 3.503798 4.897248 3.318831 5.240291 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344766 6.324173 0.000000 9 N 8.968280 11.003363 7.624359 0.000000 10 C 1.317314 1.359071 5.620586 9.679103 0.000000 11 C 2.204088 1.315250 5.585564 11.138911 2.084757 12 C 2.426142 3.595907 3.325430 9.942618 3.463160 13 C 3.289157 4.355544 2.954967 9.974296 4.253918 14 C 4.588729 5.855023 2.475423 10.038933 5.689405 15 C 5.697827 6.848628 3.184083 10.375471 6.709017 16 C 4.671063 6.386668 1.298710 8.881525 5.931525 17 C 5.980490 8.012480 2.301879 7.754407 7.296041 18 C 5.149445 7.279574 1.380735 6.857946 6.443098 19 C 8.042832 10.145029 6.484585 1.156605 8.844330 20 C 5.487756 7.721726 2.463363 5.385445 6.688031 21 C 6.400035 8.657586 3.727746 4.825814 7.561137 22 C 7.096746 9.339842 4.870743 3.504418 8.138453 23 C 6.994412 9.175266 5.082224 2.591312 7.925651 24 C 6.163491 8.291212 4.244897 3.508570 7.088987 25 C 5.354257 7.522172 2.866250 4.830112 6.426201 26 C 4.035329 4.310333 4.421674 11.323120 4.634840 27 C 4.397721 4.343980 5.201140 11.523688 4.720603 28 C 5.483345 4.918365 6.549578 12.845030 5.574046 29 C 6.178912 5.427236 7.207819 13.912006 6.275017 30 C 5.927175 5.396227 6.671587 13.755428 6.210193 31 C 4.923259 4.860951 5.338273 12.523494 5.441605 32 H 2.097045 2.149645 6.231617 9.335325 1.080480 33 H 3.231910 2.144164 6.090716 12.101452 3.144950 34 H 3.097214 4.825649 1.979814 8.131790 4.188728 35 H 5.088347 6.133283 3.314786 10.929834 6.140255 36 H 6.853116 8.915469 3.342690 7.703667 8.157369 37 H 6.793132 9.019181 4.065614 5.629776 7.990076 38 H 7.934068 10.162767 5.829622 3.481335 8.947469 39 H 6.407048 8.399728 4.884742 3.489238 7.195509 40 H 4.939757 6.988080 2.515520 5.645369 5.981543 41 H 4.172871 4.360055 4.963693 10.738503 4.484781 42 H 7.122666 6.145949 8.282867 14.917278 7.096082 43 H 6.721998 6.097009 7.418547 14.650068 6.992172 44 H 3.258190 3.982602 4.047749 10.873931 4.127587 45 H 2.496565 4.184042 2.706069 9.111511 3.732997 46 H 5.558078 6.819789 3.003933 9.655222 6.540005 47 H 6.597039 7.853237 3.482963 10.561887 7.675509 48 H 6.056623 6.863753 4.187413 11.335400 6.923942 11 12 13 14 15 11 C 0.000000 12 C 2.527299 0.000000 13 C 3.334485 1.550801 0.000000 14 C 4.770529 2.548941 1.561375 0.000000 15 C 5.833708 3.914755 2.551585 1.533542 0.000000 16 C 5.428554 2.964194 2.519224 1.504764 2.480709 17 C 7.208569 4.782157 4.815564 3.914736 4.671665 18 C 6.614012 4.348085 4.261784 3.671086 4.357316 19 C 10.191564 8.873508 8.896786 8.913708 9.279517 20 C 7.281305 5.302274 5.264787 4.932394 5.493749 21 C 8.277369 6.342784 6.506338 6.140930 6.780648 22 C 9.124457 7.407594 7.565825 7.335731 7.895827 23 C 9.087037 7.585216 7.594562 7.532240 7.944854 24 C 8.185682 6.738357 6.562738 6.588082 6.884457 25 C 7.236368 5.551650 5.312946 5.228972 5.574908 26 C 3.240404 2.506120 1.523124 2.533789 3.003025 27 C 3.588889 3.563026 2.532739 3.624574 3.675303 28 C 4.246006 4.694000 3.802758 4.770288 4.680448 29 C 4.593869 5.048875 4.341793 5.120546 5.127295 30 C 4.321057 4.365830 3.838952 4.415236 4.667879 31 C 3.654634 3.092144 2.552578 3.115202 3.633718 32 H 3.127010 4.448758 5.181258 6.588311 7.550783 33 H 1.080608 2.864675 3.525234 4.844731 5.852317 34 H 4.228323 2.612885 1.929933 2.536998 3.130276 35 H 4.925150 2.758451 2.164591 1.092145 2.157143 36 H 8.140387 5.745096 5.875930 4.952004 5.670006 37 H 8.551632 6.507028 6.800599 6.305911 7.054915 38 H 9.971353 8.272091 8.529094 8.267974 8.875456 39 H 8.405958 7.187983 6.900375 7.063023 7.226825 40 H 6.671013 5.059774 4.591112 4.600663 4.799944 41 H 3.845426 3.805538 2.729187 3.872200 3.824258 42 H 5.420374 6.093628 5.424313 6.172685 6.096004 43 H 4.995702 5.041208 4.682369 5.083119 5.380575 44 H 2.757676 1.090409 2.183199 2.830096 4.241108 45 H 3.311297 1.089473 2.177595 2.737730 4.172811 46 H 5.962867 4.191624 2.756419 2.160421 1.090825 47 H 6.804434 4.716022 3.505984 2.174096 1.092174 48 H 5.817945 4.242235 2.819495 2.172522 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432062 0.000000 18 C 2.227678 1.363743 0.000000 19 C 7.734147 6.611652 5.701361 0.000000 20 C 3.594662 2.534812 1.472623 4.228851 0.000000 21 C 4.717839 3.031820 2.501270 3.717832 1.398058 22 C 5.971169 4.407071 3.771530 2.452556 2.418331 23 C 6.316181 5.201803 4.266670 1.434710 2.794145 24 C 5.532162 4.934316 3.760149 2.454308 2.417467 25 C 4.150509 3.753980 2.484055 3.720376 1.397432 26 C 3.861532 6.242018 5.752541 10.273645 6.754813 27 C 4.881598 7.248089 6.571899 10.538442 7.387198 28 C 6.132593 8.535305 7.922256 11.879564 8.767514 29 C 6.571721 8.977680 8.550293 12.907360 9.545165 30 C 5.856537 8.192242 7.943524 12.700873 9.071470 31 C 4.511851 6.830028 6.585502 11.448804 7.735065 32 H 6.708696 7.883265 6.941255 8.596893 6.968156 33 H 5.715846 7.639376 7.176456 11.125325 7.994700 34 H 2.505668 4.245226 3.222507 7.079039 3.802267 35 H 2.120442 4.264710 4.329263 9.791353 5.697330 36 H 3.491107 1.079132 2.201897 6.600789 2.930571 37 H 4.823597 2.746441 2.724128 4.583341 2.156613 38 H 6.860749 5.074140 4.646184 2.668896 3.401942 39 H 6.173057 5.871993 4.629505 2.672220 3.400690 40 H 3.766187 4.018009 2.680110 4.594718 2.145606 41 H 4.912524 7.163988 6.314228 9.796379 6.944110 42 H 7.637146 10.045072 9.628271 13.928203 10.617628 43 H 6.489907 8.735811 8.628758 13.577624 9.831283 44 H 3.389206 5.145283 4.979041 9.790094 6.073125 45 H 2.551490 3.920276 3.492206 8.027802 4.408037 46 H 2.761964 4.796892 4.202251 8.596119 5.104582 47 H 2.690890 4.480865 4.406163 9.457160 5.600364 48 H 3.434350 5.704173 5.410979 10.255191 6.538544 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406331 1.397486 0.000000 24 C 2.780700 2.417883 1.396655 0.000000 25 C 2.407924 2.782533 2.407447 1.384416 0.000000 26 C 8.019421 9.055883 9.010496 7.906696 6.701308 27 C 8.710585 9.615758 9.373391 8.157539 7.076321 28 C 10.091446 10.999007 10.737159 9.503164 8.444345 29 C 10.829592 11.836180 11.702579 10.525973 9.386828 30 C 10.289411 11.394245 11.422286 10.340493 9.114428 31 C 8.930753 10.057812 10.142689 9.109424 7.852643 32 H 7.748399 8.151211 7.826858 7.044470 6.582905 33 H 9.020299 9.952650 9.971096 9.051004 8.020818 34 H 5.125611 6.001300 5.830368 4.707233 3.532708 35 H 6.794509 8.060681 8.386920 7.530288 6.158575 36 H 2.929832 4.248309 5.263265 5.269915 4.273329 37 H 1.084300 2.132835 3.384504 3.864729 3.394566 38 H 2.146709 1.083868 2.151700 3.398589 3.866359 39 H 3.864563 3.398810 2.151048 1.083880 2.146606 40 H 3.387750 3.865443 3.390617 2.142934 1.082932 41 H 8.287135 9.077852 8.702643 7.432979 6.453018 42 H 11.907884 12.903880 12.742996 11.547173 10.429425 43 H 10.999900 12.156959 12.270467 11.237333 9.979051 44 H 7.031660 8.173805 8.474280 7.697871 6.476062 45 H 5.349098 6.435022 6.719280 5.996039 4.816185 46 H 6.457702 7.444844 7.324554 6.168798 4.938794 47 H 6.796230 7.952801 8.107214 7.141658 5.829010 48 H 7.839931 8.942170 8.942938 7.832027 6.550451 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819037 2.426255 1.383716 0.000000 30 C 2.439837 2.785400 2.380334 1.389172 0.000000 31 C 1.392021 2.375723 2.716025 2.388277 1.381738 32 H 5.611128 5.565299 6.393935 7.183464 7.219670 33 H 3.042741 3.466303 3.851876 3.895598 3.512746 34 H 3.200699 3.615449 4.999265 5.878890 5.635982 35 H 2.748391 4.026707 4.977715 5.028598 4.074116 36 H 7.296493 8.323276 9.605062 10.016840 9.187269 37 H 8.320014 9.150071 10.514254 11.136916 10.472975 38 H 10.033022 10.637624 12.021210 12.827323 12.339111 39 H 8.129644 8.196821 9.492662 10.610094 10.565908 40 H 5.882792 6.142693 7.491826 8.486115 8.306153 41 H 2.144376 1.081200 2.145028 3.400278 3.866457 42 H 3.901652 3.398308 2.140402 1.082984 2.165462 43 H 3.404186 3.867986 3.379517 2.166305 1.083304 44 H 2.716112 3.950517 4.873484 4.922901 3.996108 45 H 3.453908 4.477328 5.691424 6.104965 5.400444 46 H 3.319512 3.663701 4.763727 5.475585 5.252235 47 H 4.012883 4.735680 5.661600 5.993383 5.440186 48 H 2.672668 3.195716 3.950234 4.277161 3.896934 31 32 33 34 35 31 C 0.000000 32 H 6.483981 0.000000 33 H 3.058043 4.158284 0.000000 34 H 4.434145 4.814071 4.817014 0.000000 35 H 2.805574 7.113613 4.799793 3.531280 0.000000 36 H 7.828617 8.693365 8.580081 5.281658 5.211910 37 H 9.094955 8.248172 9.230078 5.663435 6.806642 38 H 10.988995 8.918012 10.804207 7.026510 8.930668 39 H 9.408768 7.054883 9.294788 4.979360 8.067562 40 H 7.100184 6.208553 7.413971 2.736097 5.613540 41 H 3.363482 5.186027 4.004628 3.177892 4.516083 42 H 3.384172 7.961151 4.658027 6.930638 6.036838 43 H 2.129968 8.021436 4.066554 6.552396 4.538966 44 H 2.769755 5.161921 2.731074 3.613384 2.597071 45 H 4.082219 4.579201 3.808985 2.518562 3.043947 46 H 4.256868 7.273089 6.134669 2.689248 3.057134 47 H 4.448026 8.510505 6.798321 3.945955 2.525993 48 H 3.098766 7.810766 5.670003 3.788993 2.475717 36 37 38 39 40 36 H 0.000000 37 H 2.316719 0.000000 38 H 4.714133 2.460133 0.000000 39 H 6.282425 4.948542 4.291519 0.000000 40 H 4.739764 4.288342 4.949278 2.474889 0.000000 41 H 8.239538 8.838532 10.122286 7.367840 5.472351 42 H 11.080168 12.219794 13.899451 11.591214 9.509621 43 H 9.681053 11.097973 13.068814 11.517210 9.215172 44 H 6.043336 7.053058 8.983090 8.205735 6.032006 45 H 4.831137 5.465754 7.258980 6.560984 4.499965 46 H 5.806038 6.889765 8.470723 6.395608 4.056802 47 H 5.370617 6.979068 8.883843 7.560567 5.167430 48 H 6.700208 8.116084 9.932180 8.098356 5.710624 41 42 43 44 45 41 H 0.000000 42 H 4.279980 0.000000 43 H 4.949125 2.532338 0.000000 44 H 4.441464 5.919384 4.469395 0.000000 45 H 4.560403 7.160325 6.041327 1.774009 0.000000 46 H 3.499691 6.436938 6.087566 4.752841 4.375512 47 H 4.900806 6.914267 6.022212 4.939808 4.826456 48 H 3.547600 5.178794 4.598592 4.434806 4.737032 46 47 48 46 H 0.000000 47 H 1.776632 0.000000 48 H 1.771026 1.771516 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338048 0.0735400 0.0655830 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1352561528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0941496026 Hartrees. 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-44707.chk" B after Tr= -0.000029 0.000012 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827039 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000621 0.000000288 0.000000015 2 9 -0.000000123 0.000000200 0.000000455 3 9 0.000000177 -0.000000014 0.000000411 4 8 0.000000428 0.000001352 -0.000000293 5 7 -0.000000432 -0.000002012 0.000002225 6 7 -0.000000584 0.000000097 0.000000820 7 7 0.000000337 0.000000275 0.000002859 8 7 0.000000823 0.000000851 0.000000841 9 7 0.000002648 -0.000001736 0.000003138 10 6 -0.000001153 0.000001079 -0.000003787 11 6 0.000002965 0.000000349 -0.000000512 12 6 0.000000187 0.000000358 -0.000000822 13 6 0.000000121 0.000000134 -0.000000702 14 6 -0.000000131 -0.000000282 0.000000150 15 6 0.000001953 0.000000017 0.000000022 16 6 0.000000311 -0.000001282 -0.000000997 17 6 -0.000000514 -0.000000264 0.000000895 18 6 -0.000000256 -0.000000774 -0.000002025 19 6 -0.000004089 0.000002744 -0.000004721 20 6 0.000000604 -0.000000798 0.000000333 21 6 -0.000000015 -0.000000437 -0.000000075 22 6 0.000000137 -0.000000900 -0.000000352 23 6 0.000000243 0.000000108 0.000000322 24 6 -0.000000733 0.000000674 0.000000785 25 6 0.000000400 -0.000000587 0.000001415 26 6 -0.000000938 0.000000094 0.000000580 27 6 0.000000954 0.000000117 -0.000000198 28 6 0.000000538 0.000000763 -0.000000662 29 6 -0.000000286 0.000000200 0.000000528 30 6 0.000000469 -0.000000135 -0.000000460 31 6 -0.000000293 0.000000282 -0.000000816 32 1 -0.000001532 0.000000500 0.000000123 33 1 -0.000000941 0.000000619 -0.000000183 34 1 0.000000009 -0.000000769 0.000001187 35 1 -0.000000516 -0.000000340 -0.000000274 36 1 0.000000035 -0.000000442 -0.000000348 37 1 -0.000000352 0.000000197 -0.000000080 38 1 -0.000000273 0.000000032 -0.000000393 39 1 -0.000000133 0.000000264 0.000000271 40 1 0.000000122 0.000000158 -0.000000226 41 1 0.000001013 0.000000034 0.000000253 42 1 0.000000462 0.000000122 0.000000521 43 1 0.000000113 -0.000000186 0.000000321 44 1 -0.000000120 -0.000000904 -0.000000010 45 1 -0.000000384 -0.000000126 -0.000000013 46 1 -0.000000267 0.000000162 -0.000000083 47 1 -0.000000703 -0.000000486 -0.000000131 48 1 0.000000338 0.000000404 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004721 RMS 0.000001031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004483 RMS 0.000000579 Search for a local minimum. Step number 281 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 DE= 1.96D-10 DEPred=-1.48D-11 R=-1.32D+01 Trust test=-1.32D+01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 1 1 -1 1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00000 0.00186 0.00253 0.00292 0.00432 Eigenvalues --- 0.00530 0.00606 0.00943 0.01047 0.01112 Eigenvalues --- 0.01357 0.01442 0.01542 0.01653 0.01744 Eigenvalues --- 0.01794 0.01886 0.01937 0.02012 0.02049 Eigenvalues --- 0.02122 0.02140 0.02219 0.02264 0.02274 Eigenvalues --- 0.02326 0.02379 0.02519 0.02597 0.02739 Eigenvalues --- 0.03155 0.03244 0.03558 0.03779 0.04302 Eigenvalues --- 0.04420 0.04669 0.04751 0.04971 0.05306 Eigenvalues --- 0.05395 0.05439 0.05775 0.06039 0.06357 Eigenvalues --- 0.07113 0.07676 0.07761 0.08595 0.10004 Eigenvalues --- 0.11435 0.12283 0.12564 0.12954 0.13562 Eigenvalues --- 0.13861 0.14046 0.14697 0.14820 0.15008 Eigenvalues --- 0.15130 0.15453 0.15468 0.15698 0.16182 Eigenvalues --- 0.16232 0.16709 0.17626 0.18735 0.19145 Eigenvalues --- 0.19864 0.20309 0.20796 0.20978 0.21783 Eigenvalues --- 0.22071 0.22187 0.22549 0.22769 0.22979 Eigenvalues --- 0.23490 0.23812 0.24927 0.25067 0.26564 Eigenvalues --- 0.26906 0.27411 0.27858 0.28678 0.29446 Eigenvalues --- 0.30251 0.31483 0.31760 0.31864 0.32546 Eigenvalues --- 0.33280 0.33695 0.34173 0.34713 0.34795 Eigenvalues --- 0.35051 0.35185 0.35241 0.35354 0.35522 Eigenvalues --- 0.35670 0.35841 0.35954 0.36309 0.36907 Eigenvalues --- 0.37327 0.37856 0.38278 0.38837 0.39038 Eigenvalues --- 0.39647 0.41152 0.41487 0.41941 0.42580 Eigenvalues --- 0.43306 0.44997 0.45653 0.45894 0.46440 Eigenvalues --- 0.46931 0.47817 0.49246 0.49762 0.50349 Eigenvalues --- 0.50753 0.50857 0.52576 0.54112 0.55403 Eigenvalues --- 0.59916 0.64274 1.27714 Eigenvalue 1 is 5.12D-08 Eigenvector: D13 D32 D81 D16 D30 1 0.21833 0.19189 0.18612 0.18118 0.16598 D35 D31 D73 D38 D12 1 0.16338 0.15996 0.15686 0.15230 0.15103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 281 280 279 278 277 276 275 274 273 272 RFO step: Lambda=-2.33687906D-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= 1.00000000D-04 Quartic linear search produced a step of -0.94092. Iteration 1 RMS(Cart)= 0.00020004 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 3.28311 0.00000 0.00000 0.00001 0.00001 3.28312 R2 3.25236 0.00000 0.00000 -0.00001 -0.00001 3.25235 R3 2.56799 0.00000 0.00000 0.00001 0.00002 2.56801 R4 2.53436 -0.00000 -0.00000 0.00000 0.00000 2.53437 R5 2.65095 0.00000 0.00000 -0.00002 -0.00002 2.65093 R6 1.84004 0.00000 0.00000 -0.00000 0.00000 1.84004 R7 2.55414 -0.00000 -0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 0.00000 0.00000 0.00001 0.00001 2.54571 R9 2.72666 0.00000 -0.00000 -0.00003 -0.00003 2.72663 R10 2.48936 0.00000 0.00000 -0.00001 -0.00001 2.48936 R11 2.56827 -0.00000 -0.00001 -0.00002 -0.00003 2.56824 R12 2.48546 -0.00000 -0.00000 0.00000 0.00000 2.48546 R13 2.45421 0.00000 0.00000 -0.00001 -0.00001 2.45419 R14 2.60921 -0.00000 -0.00000 -0.00001 -0.00002 2.60919 R15 2.18567 0.00000 0.00000 0.00000 0.00001 2.18567 R16 2.04181 -0.00000 -0.00000 -0.00001 -0.00001 2.04180 R17 2.04205 0.00000 0.00000 0.00001 0.00002 2.04207 R18 2.93059 -0.00000 -0.00000 -0.00001 -0.00001 2.93058 R19 2.06057 -0.00000 -0.00000 0.00001 0.00001 2.06059 R20 2.05881 0.00000 0.00000 -0.00000 -0.00000 2.05880 R21 2.95057 0.00000 0.00000 0.00001 0.00002 2.95059 R22 2.87829 -0.00000 -0.00000 0.00000 0.00000 2.87829 R23 2.89797 -0.00000 -0.00000 -0.00001 -0.00001 2.89797 R24 2.84359 -0.00000 -0.00000 0.00001 0.00000 2.84360 R25 2.06385 0.00000 0.00000 0.00001 0.00001 2.06386 R26 2.06136 -0.00000 -0.00000 0.00001 0.00001 2.06137 R27 2.06391 0.00000 0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 0.00000 0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 0.00000 0.00000 0.00000 0.00001 2.57711 R30 2.03926 -0.00000 -0.00000 0.00001 0.00001 2.03927 R31 2.78286 0.00000 0.00000 0.00000 0.00001 2.78286 R32 2.71121 -0.00000 -0.00001 -0.00002 -0.00003 2.71118 R33 2.64195 -0.00000 -0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 -0.00000 -0.00000 0.00001 0.00001 2.64077 R35 2.61441 -0.00000 -0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64087 -0.00000 -0.00000 -0.00001 -0.00001 2.64086 R38 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R39 2.63930 -0.00000 -0.00000 -0.00002 -0.00002 2.63927 R40 2.61617 -0.00000 -0.00000 -0.00001 -0.00001 2.61615 R41 2.04824 -0.00000 -0.00000 -0.00001 -0.00001 2.04823 R42 2.04644 0.00000 0.00000 0.00000 0.00000 2.04645 R43 2.62958 0.00000 0.00000 -0.00000 0.00000 2.62958 R44 2.63054 0.00000 0.00000 -0.00001 -0.00001 2.63053 R45 2.61577 0.00000 0.00000 -0.00001 -0.00001 2.61576 R46 2.04317 0.00000 0.00000 -0.00001 -0.00000 2.04317 R47 2.61484 0.00000 -0.00000 -0.00001 -0.00001 2.61484 R48 2.62515 -0.00000 -0.00000 -0.00001 -0.00001 2.62514 R49 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 -0.00000 -0.00000 -0.00000 2.61110 R51 2.04715 -0.00000 -0.00000 0.00001 0.00001 2.04715 A1 1.55983 -0.00000 -0.00000 -0.00001 -0.00001 1.55983 A2 1.87129 0.00000 0.00000 0.00002 0.00002 1.87131 A3 1.91139 -0.00000 -0.00000 -0.00002 -0.00002 1.91137 A4 2.10248 0.00000 0.00000 0.00002 0.00002 2.10250 A5 2.26616 0.00000 -0.00000 -0.00001 -0.00001 2.26615 A6 1.78736 -0.00000 -0.00000 0.00001 0.00001 1.78737 A7 1.78767 -0.00000 -0.00000 0.00000 0.00000 1.78767 A8 1.96260 -0.00000 -0.00000 -0.00000 -0.00000 1.96260 A9 2.00994 0.00000 0.00000 -0.00000 0.00000 2.00995 A10 2.12366 -0.00000 -0.00000 -0.00001 -0.00001 2.12365 A11 2.14957 -0.00000 -0.00000 0.00001 0.00001 2.14957 A12 1.92835 0.00000 0.00000 0.00000 0.00000 1.92835 A13 2.14303 -0.00000 -0.00000 -0.00000 -0.00001 2.14302 A14 2.21180 -0.00000 0.00000 0.00000 0.00000 2.21181 A15 1.95291 -0.00000 0.00000 -0.00001 -0.00001 1.95290 A16 1.91093 0.00000 0.00000 0.00001 0.00001 1.91094 A17 1.85398 0.00000 0.00000 -0.00000 0.00000 1.85398 A18 1.92480 -0.00000 -0.00000 -0.00002 -0.00003 1.92477 A19 1.91806 -0.00000 -0.00000 0.00005 0.00005 1.91810 A20 1.90136 -0.00000 -0.00000 -0.00002 -0.00002 1.90134 A21 1.91807 -0.00000 -0.00000 0.00003 0.00002 1.91810 A22 1.92542 0.00000 0.00000 0.00000 0.00001 1.92543 A23 1.86601 0.00000 0.00000 -0.00003 -0.00003 1.86598 A24 1.91940 0.00000 0.00000 -0.00004 -0.00004 1.91936 A25 1.90638 -0.00000 -0.00000 0.00002 0.00001 1.90639 A26 1.92782 -0.00000 0.00000 0.00003 0.00003 1.92785 A27 1.93838 -0.00000 -0.00000 0.00003 0.00003 1.93841 A28 1.92828 0.00000 0.00000 -0.00000 0.00000 1.92828 A29 1.88523 0.00000 0.00000 -0.00003 -0.00002 1.88520 A30 1.91050 0.00000 0.00000 0.00001 0.00001 1.91052 A31 1.90815 -0.00000 -0.00000 -0.00002 -0.00003 1.90813 A32 1.89248 -0.00000 -0.00000 0.00001 0.00001 1.89249 A33 1.91398 0.00000 0.00000 0.00000 0.00001 1.91399 A34 1.93145 -0.00000 -0.00000 0.00001 0.00000 1.93146 A35 1.93000 -0.00000 -0.00000 0.00001 0.00000 1.93000 A36 1.90149 0.00000 0.00000 -0.00000 -0.00000 1.90149 A37 1.89358 0.00000 0.00000 -0.00001 -0.00000 1.89357 A38 1.89263 0.00000 -0.00000 -0.00001 -0.00001 1.89262 A39 1.98376 0.00000 0.00000 0.00001 0.00001 1.98377 A40 2.13780 -0.00000 -0.00000 -0.00002 -0.00002 2.13778 A41 2.16148 0.00000 0.00000 0.00001 0.00001 2.16149 A42 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A43 2.11514 0.00000 0.00000 -0.00001 -0.00001 2.11513 A44 2.23918 0.00000 -0.00000 0.00001 0.00001 2.23919 A45 1.98987 0.00000 0.00000 0.00000 0.00001 1.98988 A46 2.08302 0.00000 0.00000 0.00001 0.00001 2.08303 A47 2.21023 -0.00000 -0.00000 -0.00002 -0.00002 2.21021 A48 2.11537 -0.00000 -0.00000 0.00001 0.00001 2.11539 A49 2.09193 0.00000 0.00000 -0.00001 -0.00001 2.09192 A50 2.07588 0.00000 0.00000 -0.00000 -0.00000 2.07588 A51 2.10804 -0.00000 -0.00000 -0.00001 -0.00001 2.10803 A52 2.09622 0.00000 -0.00000 0.00000 0.00000 2.09622 A53 2.07874 0.00000 0.00000 0.00001 0.00001 2.07874 A54 2.09142 -0.00000 -0.00000 0.00001 0.00000 2.09143 A55 2.10213 -0.00000 -0.00000 -0.00001 -0.00001 2.10212 A56 2.08959 0.00000 0.00000 0.00000 0.00000 2.08960 A57 2.09402 0.00000 0.00000 -0.00002 -0.00001 2.09400 A58 2.09751 -0.00000 -0.00000 0.00001 0.00001 2.09752 A59 2.09166 0.00000 0.00000 0.00000 0.00000 2.09166 A60 2.09290 0.00000 0.00000 -0.00000 0.00000 2.09290 A61 2.08973 -0.00000 -0.00000 0.00001 0.00001 2.08974 A62 2.10055 0.00000 0.00000 -0.00001 -0.00001 2.10054 A63 2.10640 -0.00000 -0.00000 0.00000 0.00000 2.10640 A64 2.08099 -0.00000 -0.00000 -0.00001 -0.00001 2.08099 A65 2.09578 0.00000 0.00000 0.00000 0.00000 2.09578 A66 2.10508 0.00000 0.00000 0.00001 0.00001 2.10509 A67 2.13234 -0.00000 -0.00000 0.00000 0.00000 2.13235 A68 2.04530 0.00000 0.00000 -0.00001 -0.00001 2.04529 A69 2.09118 -0.00000 -0.00000 0.00000 0.00000 2.09118 A70 2.09001 0.00000 0.00000 -0.00000 -0.00000 2.09000 A71 2.10194 -0.00000 -0.00000 0.00000 0.00000 2.10194 A72 2.07174 -0.00000 -0.00000 -0.00000 -0.00001 2.07173 A73 2.07410 0.00000 0.00000 -0.00000 -0.00000 2.07410 A74 2.13734 -0.00000 -0.00000 0.00001 0.00001 2.13735 A75 2.06441 0.00000 0.00000 -0.00000 -0.00000 2.06440 A76 2.09257 -0.00000 -0.00000 0.00001 0.00001 2.09258 A77 2.12621 -0.00000 0.00000 -0.00001 -0.00001 2.12620 A78 2.07805 0.00000 -0.00000 -0.00001 -0.00001 2.07804 A79 2.12718 0.00000 0.00000 0.00000 0.00001 2.12719 A80 2.07795 -0.00000 -0.00000 0.00001 0.00000 2.07796 A81 2.07980 -0.00000 -0.00000 -0.00001 -0.00001 2.07979 A82 2.05327 0.00000 0.00000 -0.00001 -0.00001 2.05326 A83 2.15009 -0.00000 -0.00000 0.00001 0.00001 2.15011 A84 3.13951 -0.00000 -0.00001 -0.00008 -0.00008 3.13942 A85 3.14453 0.00000 0.00000 -0.00004 -0.00003 3.14449 D1 -0.00087 -0.00000 -0.00001 -0.00002 -0.00003 -0.00090 D2 3.12333 -0.00000 0.00000 0.00003 0.00003 3.12336 D3 0.00785 0.00000 0.00000 0.00001 0.00001 0.00786 D4 -3.11158 0.00000 0.00000 -0.00003 -0.00002 -3.11160 D5 1.15828 0.00000 0.00000 0.00002 0.00003 1.15830 D6 -0.96101 0.00000 0.00000 0.00005 0.00006 -0.96095 D7 -3.05786 -0.00000 -0.00000 0.00004 0.00004 -3.05783 D8 0.00897 -0.00000 -0.00000 0.00005 0.00005 0.00902 D9 3.07334 -0.00000 0.00001 -0.00002 -0.00002 3.07332 D10 -0.01111 -0.00000 -0.00000 -0.00002 -0.00002 -0.01113 D11 3.13154 0.00000 0.00001 0.00002 0.00003 3.13157 D12 -3.06599 -0.00000 -0.00001 0.00007 0.00005 -3.06594 D13 0.07666 0.00000 0.00000 0.00011 0.00011 0.07677 D14 -1.59053 0.00000 0.00001 0.00005 0.00006 -1.59047 D15 2.55318 0.00000 0.00001 0.00008 0.00009 2.55328 D16 0.50263 -0.00000 0.00001 0.00010 0.00011 0.50274 D17 1.45622 0.00000 0.00002 -0.00005 -0.00003 1.45619 D18 -0.68326 0.00000 0.00002 -0.00001 0.00001 -0.68325 D19 -2.73381 0.00000 0.00002 0.00000 0.00003 -2.73378 D20 -0.00430 0.00000 0.00001 -0.00007 -0.00007 -0.00436 D21 3.13074 -0.00000 -0.00001 0.00004 0.00003 3.13078 D22 -0.00207 -0.00000 -0.00001 0.00006 0.00005 -0.00201 D23 -3.13700 0.00000 0.00001 -0.00006 -0.00005 -3.13705 D24 0.00780 0.00000 0.00001 -0.00002 -0.00002 0.00778 D25 -3.13490 -0.00000 -0.00001 -0.00007 -0.00007 -3.13497 D26 -0.00637 0.00000 0.00001 0.00003 0.00004 -0.00632 D27 -3.13030 0.00000 0.00000 -0.00002 -0.00002 -3.13032 D28 0.01278 -0.00000 -0.00001 -0.00003 -0.00004 0.01274 D29 -3.13989 0.00000 0.00001 -0.00006 -0.00005 -3.13995 D30 0.88827 0.00000 0.00002 0.00010 0.00013 0.88839 D31 3.01115 0.00000 0.00002 0.00010 0.00012 3.01127 D32 -1.15370 0.00000 0.00002 0.00012 0.00014 -1.15356 D33 3.01982 0.00000 0.00002 0.00009 0.00011 3.01993 D34 -1.14048 0.00000 0.00002 0.00008 0.00011 -1.14037 D35 0.97785 0.00000 0.00002 0.00010 0.00012 0.97798 D36 -1.16695 -0.00000 0.00002 0.00008 0.00010 -1.16685 D37 0.95594 0.00000 0.00002 0.00008 0.00010 0.95603 D38 3.07427 -0.00000 0.00002 0.00009 0.00011 3.07438 D39 -1.01743 -0.00000 -0.00000 -0.00004 -0.00004 -1.01747 D40 1.10609 -0.00000 0.00000 -0.00001 -0.00001 1.10608 D41 -3.10976 -0.00000 0.00000 -0.00001 -0.00001 -3.10977 D42 -3.13592 -0.00000 0.00000 -0.00005 -0.00005 -3.13597 D43 -1.01241 0.00000 0.00000 -0.00002 -0.00002 -1.01242 D44 1.05493 0.00000 0.00000 -0.00002 -0.00002 1.05491 D45 1.04180 0.00000 0.00000 -0.00006 -0.00006 1.04175 D46 -3.11786 0.00000 0.00001 -0.00003 -0.00002 -3.11789 D47 -1.05053 0.00000 0.00001 -0.00003 -0.00002 -1.05055 D48 -0.03145 0.00000 -0.00001 -0.00001 -0.00002 -0.03146 D49 -3.13954 0.00000 0.00000 0.00002 0.00002 -3.13953 D50 2.04320 -0.00000 -0.00001 0.00002 0.00000 2.04320 D51 -1.06490 -0.00000 -0.00000 0.00004 0.00004 -1.06486 D52 -2.12677 -0.00000 -0.00001 -0.00001 -0.00002 -2.12679 D53 1.04832 0.00000 -0.00000 0.00001 0.00001 1.04834 D54 0.99087 0.00000 0.00003 0.00006 0.00010 0.99096 D55 3.08906 0.00000 0.00004 0.00006 0.00010 3.08916 D56 -1.09659 0.00000 0.00003 0.00007 0.00010 -1.09650 D57 -1.14301 -0.00000 0.00003 0.00004 0.00007 -1.14293 D58 0.95518 -0.00000 0.00003 0.00004 0.00008 0.95526 D59 3.05272 -0.00000 0.00003 0.00004 0.00007 3.05279 D60 3.06950 0.00000 0.00003 0.00003 0.00007 3.06957 D61 -1.11550 0.00000 0.00004 0.00003 0.00007 -1.11543 D62 0.98204 0.00000 0.00003 0.00003 0.00007 0.98211 D63 2.39218 0.00000 0.00001 -0.00010 -0.00009 2.39209 D64 -0.76859 0.00000 0.00002 -0.00004 -0.00002 -0.76861 D65 -1.75110 -0.00000 0.00001 -0.00006 -0.00004 -1.75115 D66 1.37131 0.00000 0.00002 0.00000 0.00002 1.37134 D67 0.32928 -0.00000 0.00001 -0.00007 -0.00006 0.32921 D68 -2.83149 0.00000 0.00002 -0.00001 0.00000 -2.83149 D69 -0.01316 -0.00000 0.00000 0.00001 0.00001 -0.01315 D70 3.14047 -0.00000 -0.00001 0.00004 0.00003 3.14050 D71 3.10428 0.00000 0.00000 0.00004 0.00005 3.10432 D72 -0.02528 -0.00000 -0.00002 0.00008 0.00006 -0.02521 D73 2.85368 -0.00000 -0.00001 0.00007 0.00006 2.85375 D74 -0.28888 -0.00000 -0.00000 -0.00002 -0.00002 -0.28890 D75 -0.30053 0.00000 0.00001 0.00004 0.00004 -0.30048 D76 2.84009 0.00000 0.00002 -0.00005 -0.00003 2.84006 D77 3.12810 0.00000 0.00001 -0.00008 -0.00007 3.12803 D78 -0.03433 0.00000 0.00000 -0.00008 -0.00008 -0.03441 D79 -0.01253 -0.00000 -0.00000 0.00001 0.00001 -0.01252 D80 3.10823 -0.00000 -0.00001 0.00000 -0.00001 3.10823 D81 -3.13128 -0.00000 -0.00001 0.00010 0.00009 -3.13119 D82 0.00515 -0.00000 -0.00001 0.00006 0.00005 0.00521 D83 0.00936 -0.00000 -0.00000 0.00001 0.00001 0.00937 D84 -3.13739 0.00000 0.00000 -0.00003 -0.00002 -3.13742 D85 0.00665 0.00000 0.00001 -0.00003 -0.00002 0.00663 D86 3.13845 -0.00000 -0.00000 -0.00001 -0.00002 3.13844 D87 -3.11431 0.00000 0.00001 -0.00002 -0.00001 -3.11432 D88 0.01749 0.00000 0.00000 -0.00001 -0.00000 0.01749 D89 3.14112 -0.00000 -0.00000 0.00000 0.00000 3.14112 D90 0.00251 -0.00000 -0.00000 0.00002 0.00001 0.00252 D91 0.00925 0.00000 0.00001 -0.00001 -0.00000 0.00925 D92 -3.12936 0.00000 0.00000 0.00000 0.00001 -3.12935 D93 3.13896 -0.00000 -0.00000 0.00002 0.00002 3.13898 D94 -0.00106 -0.00000 -0.00000 0.00001 0.00001 -0.00105 D95 -0.00562 -0.00000 -0.00000 0.00001 0.00000 -0.00562 D96 3.13755 -0.00000 -0.00000 -0.00001 -0.00001 3.13754 D97 -0.00039 0.00000 0.00001 -0.00002 -0.00002 -0.00041 D98 -3.13678 -0.00000 -0.00000 0.00002 0.00002 -3.13676 D99 3.13961 0.00000 0.00000 -0.00001 -0.00000 3.13961 D100 0.00323 -0.00000 -0.00000 0.00003 0.00003 0.00326 D101 -3.11104 0.00000 0.00000 0.00006 0.00007 -3.11097 D102 0.01924 0.00000 0.00000 0.00002 0.00002 0.01926 D103 -0.00132 -0.00000 -0.00000 0.00004 0.00004 -0.00128 D104 3.12896 -0.00000 -0.00001 0.00000 -0.00001 3.12895 D105 -0.02425 0.00000 0.00000 0.00001 0.00001 -0.02423 D106 3.10848 -0.00000 -0.00001 -0.00008 -0.00008 3.10840 D107 -3.13343 0.00000 0.00001 0.00003 0.00005 -3.13338 D108 -0.00070 0.00000 0.00000 -0.00006 -0.00005 -0.00076 D109 -3.14079 0.00000 0.00001 -0.00004 -0.00003 -3.14082 D110 0.00246 0.00000 0.00000 0.00000 0.00001 0.00246 D111 0.01219 0.00000 0.00001 0.00001 0.00001 0.01220 D112 -3.12774 0.00000 0.00001 0.00004 0.00005 -3.12769 D113 -3.14141 -0.00000 -0.00000 0.00001 0.00000 -3.14141 D114 -0.00176 -0.00000 -0.00001 -0.00002 -0.00002 -0.00179 D115 -0.00148 -0.00000 -0.00000 -0.00003 -0.00003 -0.00152 D116 3.13817 -0.00000 -0.00000 -0.00006 -0.00006 3.13811 D117 -0.00055 -0.00000 -0.00000 0.00002 0.00002 -0.00053 D118 3.14123 -0.00000 -0.00000 -0.00002 -0.00003 3.14120 D119 -3.14016 0.00000 0.00000 0.00004 0.00005 -3.14011 D120 0.00162 -0.00000 0.00000 0.00000 0.00000 0.00162 D121 3.13451 -0.00000 -0.00001 -0.00006 -0.00007 3.13444 D122 0.00166 -0.00000 -0.00000 0.00003 0.00003 0.00168 D123 -0.00726 -0.00000 -0.00001 -0.00002 -0.00003 -0.00729 D124 -3.14012 0.00000 0.00000 0.00007 0.00007 -3.14005 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000990 0.000006 NO RMS Displacement 0.000200 0.000004 NO Predicted change in Energy=-2.523739D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003685 7.875984 6.630735 2 9 0 -2.037035 10.798530 2.859618 3 9 0 2.342779 9.517464 -0.057143 4 8 0 1.068633 8.394221 4.422574 5 7 0 1.131967 11.116438 5.112568 6 7 0 2.111159 10.810356 5.992511 7 7 0 2.805538 12.410680 4.556715 8 7 0 -0.505446 7.375355 6.475003 9 7 0 3.789563 4.382669 12.018272 10 6 0 3.087395 11.612541 5.619994 11 6 0 1.570934 12.065231 4.262943 12 6 0 -0.112867 10.386917 5.120405 13 6 0 -0.073809 9.166329 4.164576 14 6 0 -1.363081 8.304684 4.346964 15 6 0 -1.346702 7.084787 3.417811 16 6 0 -1.492379 7.846125 5.774313 17 6 0 -2.215682 7.206092 8.006371 18 6 0 -0.890141 7.012933 7.750567 19 6 0 3.003021 4.831817 11.298992 20 6 0 0.112409 6.461180 8.677438 21 6 0 -0.129481 6.399335 10.053022 22 6 0 0.812090 5.864584 10.914136 23 6 0 2.024109 5.386467 10.408796 24 6 0 2.280180 5.453563 9.037469 25 6 0 1.330431 5.987000 8.183063 26 6 0 0.038973 9.658041 2.727421 27 6 0 1.155385 9.346494 1.957443 28 6 0 1.257641 9.832308 0.665336 29 6 0 0.283661 10.631411 0.093097 30 6 0 -0.835367 10.950557 0.851851 31 6 0 -0.934432 10.461491 2.140338 32 1 0 4.036615 11.628649 6.135886 33 1 0 0.961522 12.462417 3.463823 34 1 0 0.964717 8.014352 5.313085 35 1 0 -2.224767 8.930992 4.106078 36 1 0 -2.763622 6.975000 8.906866 37 1 0 -1.055138 6.790195 10.460574 38 1 0 0.620044 5.822019 11.980002 39 1 0 3.222352 5.085671 8.647917 40 1 0 1.524355 6.036214 7.118772 41 1 0 1.942409 8.734947 2.376479 42 1 0 0.407825 10.991437 -0.920716 43 1 0 -1.632658 11.571844 0.462133 44 1 0 -0.928552 11.056312 4.845498 45 1 0 -0.261995 10.050318 6.145789 46 1 0 -0.449024 6.493653 3.603928 47 1 0 -2.225244 6.458706 3.588193 48 1 0 -1.343961 7.398698 2.372459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867958 0.000000 3 F 8.718190 5.415846 0.000000 4 O 4.661364 4.227139 4.790927 0.000000 5 N 5.468911 3.901208 5.545150 2.809016 0.000000 6 N 5.931231 5.198334 6.190600 3.064192 1.351593 7 N 7.655854 5.378632 5.465577 4.377988 2.187435 8 N 2.552662 5.209118 7.441098 2.779978 4.305004 9 N 9.347568 12.609261 13.201323 9.010585 10.004760 10 C 7.216974 5.877251 6.097022 3.983316 2.080216 11 C 6.639530 4.073241 5.074446 3.708652 1.347130 12 C 4.116152 2.997167 5.795959 2.419451 1.442871 13 C 4.041175 2.867273 4.877100 1.402814 2.481030 14 C 2.844464 2.980886 5.882209 2.434536 3.836323 15 C 3.700603 3.818380 5.621876 2.925407 5.026949 16 C 1.737352 4.184352 7.176886 2.947269 4.245003 17 C 1.721070 6.279061 9.546846 5.004196 5.905224 18 C 2.542823 6.290270 8.813897 4.101255 5.280788 19 C 8.193906 11.498994 12.302561 7.982337 9.014941 20 C 3.987569 7.568339 9.518840 4.770208 5.951406 21 C 4.706760 8.645041 10.865092 6.092372 6.946251 22 C 6.078930 9.865931 11.664283 6.971747 7.832144 23 C 6.763886 10.137723 11.256223 6.767155 7.853568 24 C 6.291242 9.239744 9.961485 5.604693 6.985084 25 C 4.976197 7.926520 9.021641 4.472642 5.981510 26 C 5.260166 2.372341 3.616778 2.351804 3.001746 27 C 6.426501 3.621308 2.344716 2.644091 3.617742 28 C 7.587627 4.074720 1.341129 4.027487 4.630621 29 C 7.819190 3.614858 2.345936 4.936149 5.113703 30 C 6.895658 2.344834 3.602865 4.786452 4.695916 31 C 5.579455 1.358931 4.057119 3.673482 3.678738 32 H 7.993322 6.950702 6.758683 4.712312 3.121942 33 H 6.840144 3.482087 4.793518 4.181015 2.135198 34 H 4.183726 4.773014 5.744366 0.973709 3.113056 35 H 2.844933 2.253133 6.207965 3.351831 4.129995 36 H 2.459711 7.191421 10.625107 6.067062 6.835483 37 H 4.432093 8.649013 11.384472 6.598542 7.218102 38 H 6.779738 10.724139 12.708934 7.995761 8.686461 39 H 7.114661 9.685160 9.807778 5.782607 7.296476 40 H 4.911830 7.314612 8.017648 3.610729 5.476085 41 H 6.580300 4.508633 2.587497 2.250796 3.716786 42 H 8.852619 4.506160 2.581163 5.977704 6.077871 43 H 7.320570 2.551366 4.504911 5.751465 5.429281 44 H 4.196157 2.288866 6.091432 3.354749 2.078625 45 H 3.532671 3.809135 6.748714 2.735452 2.036489 46 H 4.195079 4.648413 5.508270 2.566247 5.113284 47 H 3.445534 4.404579 6.596310 3.910503 5.940459 48 H 4.595149 3.503789 4.897365 3.318831 5.240230 6 7 8 9 10 6 N 0.000000 7 N 2.259359 0.000000 8 N 4.344957 6.324313 0.000000 9 N 8.968946 11.004185 7.624375 0.000000 10 C 1.317310 1.359054 5.620791 9.679982 0.000000 11 C 2.204077 1.315251 5.585651 11.139533 2.084747 12 C 2.426142 3.595894 3.325441 9.942862 3.463153 13 C 3.289112 4.355483 2.954990 9.974446 4.253870 14 C 4.588743 5.854962 2.475427 10.038969 5.689399 15 C 5.697872 6.848601 3.184111 10.375480 6.709053 16 C 4.671163 6.386689 1.298702 8.881523 5.931614 17 C 5.980628 8.012522 2.301879 7.754355 7.296179 18 C 5.149659 7.279726 1.380726 6.857931 6.443333 19 C 8.043450 10.145760 6.484581 1.156609 8.845132 20 C 5.488093 7.722036 2.463368 5.385428 6.688425 21 C 6.400416 8.657943 3.727759 4.825770 7.561584 22 C 7.097227 9.340342 4.870753 3.504359 8.139039 23 C 6.994979 9.175895 5.082229 2.591302 7.926361 24 C 6.164055 8.291841 4.244906 3.508594 7.089693 25 C 5.354701 7.522632 2.866259 4.830118 6.426738 26 C 4.035170 4.310130 4.421698 11.323267 4.634644 27 C 4.397518 4.343783 5.201162 11.523833 4.720372 28 C 5.483052 4.918010 6.549604 12.845168 5.573676 29 C 6.178580 5.426744 7.207864 13.912150 6.274562 30 C 5.926892 5.395755 6.671638 13.755583 6.209788 31 C 4.923065 4.860617 5.338313 12.523649 5.441325 32 H 2.097031 2.149629 6.231840 9.336365 1.080473 33 H 3.231908 2.144175 6.090763 12.102014 3.144948 34 H 3.097352 4.825807 1.979836 8.131937 4.188904 35 H 5.088309 6.133129 3.314796 10.929877 6.140172 36 H 6.853242 8.915491 3.342694 7.703587 8.157495 37 H 6.793433 9.019436 4.065631 5.629718 7.990421 38 H 7.934544 10.163269 5.829631 3.481241 8.948055 39 H 6.407648 8.400442 4.884740 3.489302 7.196289 40 H 4.940166 6.988517 2.515517 5.645394 5.982044 41 H 4.172707 4.359981 4.963706 10.738644 4.484633 42 H 7.122278 6.145367 8.282920 14.917418 7.095545 43 H 6.721690 6.096461 7.418607 14.650224 6.991716 44 H 3.258217 3.982605 4.047685 10.874135 4.127599 45 H 2.496600 4.184044 2.706118 9.111719 3.733017 46 H 5.558219 6.819911 3.003939 9.655209 6.540168 47 H 6.597120 7.853203 3.483048 10.561915 7.675569 48 H 6.056570 6.863620 4.187423 11.335395 6.923863 11 12 13 14 15 11 C 0.000000 12 C 2.527284 0.000000 13 C 3.334440 1.550796 0.000000 14 C 4.770452 2.548909 1.561383 0.000000 15 C 5.833667 3.914746 2.551613 1.533539 0.000000 16 C 5.428534 2.964164 2.519233 1.504766 2.480718 17 C 7.208533 4.782079 4.815552 3.914728 4.671694 18 C 6.614085 4.348065 4.261789 3.671077 4.357337 19 C 10.192111 8.873715 8.896896 8.913717 9.279493 20 C 7.281514 5.302324 5.264830 4.932402 5.493776 21 C 8.277608 6.342853 6.506393 6.140946 6.780671 22 C 9.124814 7.407722 7.565903 7.335749 7.895832 23 C 9.087506 7.585397 7.594663 7.532255 7.944844 24 C 8.186164 6.738549 6.562849 6.588102 6.884455 25 C 7.236716 5.551778 5.313027 5.228988 5.574926 26 C 3.240262 2.506129 1.523126 2.533820 3.003059 27 C 3.588808 3.563042 2.532748 3.624617 3.675382 28 C 4.245807 4.693988 3.802758 4.770346 4.680554 29 C 4.593531 5.048845 4.341796 5.120625 5.127411 30 C 4.320687 4.365805 3.838956 4.415307 4.667953 31 C 3.654353 3.092140 2.552578 3.115245 3.633735 32 H 3.126996 4.448742 5.181185 6.588301 7.550809 33 H 1.080617 2.864660 3.525218 4.844632 5.852257 34 H 4.228465 2.612924 1.929938 2.536992 3.130306 35 H 4.924978 2.758386 2.164584 1.092149 2.157123 36 H 8.140322 5.744995 5.875911 4.951998 5.670048 37 H 8.551777 6.507049 6.800633 6.305929 7.054949 38 H 9.971704 8.272214 8.529169 8.267992 8.875460 39 H 8.406511 7.188201 6.900492 7.063033 7.226806 40 H 6.671354 5.059899 4.591189 4.600670 4.799957 41 H 3.845456 3.805561 2.729197 3.872234 3.824350 42 H 5.419980 6.093579 5.424314 6.172779 6.096154 43 H 4.995257 5.041162 4.682371 5.083200 5.380658 44 H 2.757665 1.090416 2.183181 2.829984 4.241008 45 H 3.311285 1.089472 2.177626 2.737773 4.172868 46 H 5.962970 4.191683 2.756503 2.160425 1.090827 47 H 6.804364 4.715999 3.506010 2.174096 1.092174 48 H 5.817824 4.242198 2.819483 2.172520 1.091470 16 17 18 19 20 16 C 0.000000 17 C 2.432055 0.000000 18 C 2.227662 1.363746 0.000000 19 C 7.734129 6.611610 5.701342 0.000000 20 C 3.594656 2.534804 1.472627 4.228830 0.000000 21 C 4.717842 3.031809 2.501280 3.717812 1.398058 22 C 5.971169 4.407056 3.771534 2.452530 2.418325 23 C 6.316173 5.201779 4.266665 1.434696 2.794138 24 C 5.532155 4.934298 3.760145 2.454293 2.417466 25 C 4.150503 3.753974 2.484055 3.720352 1.397437 26 C 3.861558 6.242021 5.752551 10.273745 6.754851 27 C 4.881625 7.248099 6.571908 10.538529 7.387230 28 C 6.132632 8.535325 7.922268 11.879642 8.767544 29 C 6.571785 8.977719 8.550324 12.907451 9.545212 30 C 5.856603 8.192280 7.943561 12.700982 9.071527 31 C 4.511898 6.830049 6.585528 11.448917 7.735117 32 H 6.708800 7.883460 6.941539 8.597842 6.968616 33 H 5.715781 7.639262 7.176469 11.125810 7.994850 34 H 2.505665 4.245234 3.222524 7.079145 3.802321 35 H 2.120456 4.264698 4.329258 9.791374 5.697341 36 H 3.491103 1.079135 2.201907 6.600733 2.930564 37 H 4.823610 2.746442 2.724147 4.583322 2.156616 38 H 6.860752 5.074125 4.646188 2.668868 3.401933 39 H 6.173038 5.871965 4.629490 2.672217 3.400682 40 H 3.766169 4.017999 2.680100 4.594699 2.145606 41 H 4.912541 7.163994 6.314230 9.796456 6.944134 42 H 7.637224 10.045124 9.628310 13.928289 10.617677 43 H 6.489987 8.735860 8.628805 13.577739 9.831347 44 H 3.389085 5.145097 4.978937 9.790260 6.073105 45 H 2.551530 3.920240 3.492218 8.027987 4.408099 46 H 2.761946 4.796890 4.202244 8.596064 5.104583 47 H 2.690937 4.480957 4.406248 9.457164 5.600451 48 H 3.434360 5.704205 5.410990 10.255150 6.538556 21 22 23 24 25 21 C 0.000000 22 C 1.383486 0.000000 23 C 2.406331 1.397481 0.000000 24 C 2.780701 2.417871 1.396643 0.000000 25 C 2.407926 2.782521 2.407430 1.384409 0.000000 26 C 8.019474 9.055955 9.010584 7.906791 6.701375 27 C 8.710627 9.615815 9.373466 8.157625 7.076382 28 C 10.091484 10.999056 10.737224 9.503242 8.444400 29 C 10.829647 11.836247 11.702660 10.526062 9.386896 30 C 10.289482 11.394332 11.422386 10.340596 9.114507 31 C 8.930824 10.057903 10.142792 9.109527 7.852719 32 H 7.748937 8.151912 7.827692 7.045277 6.583507 33 H 9.020465 9.952934 9.971500 9.051432 8.021118 34 H 5.125676 6.001381 5.830469 4.707348 3.532800 35 H 6.794530 8.060707 8.386946 7.530317 6.158597 36 H 2.929806 4.248279 5.263231 5.269892 4.273325 37 H 1.084302 2.132842 3.384508 3.864732 3.394572 38 H 2.146704 1.083866 2.151695 3.398575 3.866344 39 H 3.864559 3.398796 2.151037 1.083874 2.146590 40 H 3.387750 3.865432 3.390602 2.142931 1.082932 41 H 8.287166 9.077896 8.702707 7.433059 6.453073 42 H 11.907939 12.903944 12.743073 11.547260 10.429496 43 H 10.999979 12.157055 12.270573 11.237440 9.979135 44 H 7.031661 8.173875 8.474411 7.698012 6.476130 45 H 5.349178 6.435150 6.719450 5.996217 4.816311 46 H 6.457694 7.444815 7.324513 6.168769 4.938789 47 H 6.796305 7.952850 8.107239 7.141692 5.829079 48 H 7.839944 8.942164 8.942912 7.832005 6.550448 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401607 1.384201 0.000000 29 C 2.819040 2.426252 1.383712 0.000000 30 C 2.439842 2.785398 2.380325 1.389167 0.000000 31 C 1.392018 2.375711 2.716005 2.388267 1.381737 32 H 5.610889 5.564989 6.393470 7.182928 7.219214 33 H 3.042681 3.466372 3.851842 3.895365 3.512396 34 H 3.200683 3.615423 4.999233 5.878869 5.635974 35 H 2.748420 4.026748 4.977774 5.028683 4.074196 36 H 7.296491 8.323285 9.605081 10.016876 9.187301 37 H 8.320052 9.150099 10.514280 11.136961 10.473036 38 H 10.033093 10.637679 12.021257 12.827390 12.339201 39 H 8.129744 8.196914 9.492747 10.610187 10.566012 40 H 5.882852 6.142753 7.491882 8.486181 8.306224 41 H 2.144372 1.081197 2.145021 3.400272 3.866452 42 H 3.901654 3.398306 2.140404 1.082983 2.165454 43 H 3.404192 3.867987 3.379513 2.166306 1.083306 44 H 2.716158 3.950586 4.873539 4.922938 3.996134 45 H 3.453939 4.477340 5.691413 6.104956 5.400460 46 H 3.319602 3.663843 4.763889 5.475747 5.252350 47 H 4.012897 4.735749 5.661693 5.993477 5.440225 48 H 2.672664 3.195759 3.950324 4.277275 3.897001 31 32 33 34 35 31 C 0.000000 32 H 6.483670 0.000000 33 H 3.057770 4.158280 0.000000 34 H 4.434138 4.814218 4.817163 0.000000 35 H 2.805624 7.113535 4.799572 3.531274 0.000000 36 H 7.828631 8.693561 8.579928 5.281669 5.211893 37 H 9.095016 8.248607 9.230144 5.663482 6.806663 38 H 10.989090 8.918722 10.804481 7.026586 8.930696 39 H 9.408872 7.055769 9.295298 4.979477 8.067583 40 H 7.100247 6.209093 7.414278 2.736189 5.613552 41 H 3.363470 5.185784 4.004808 3.177860 4.516116 42 H 3.384161 7.960515 4.657740 6.930616 6.036939 43 H 2.129971 8.020933 4.066083 6.552392 4.539056 44 H 2.769791 5.161934 2.731033 3.613395 2.596902 45 H 4.082263 4.579222 3.808958 2.518605 3.043975 46 H 4.256930 7.273235 6.134771 2.689314 3.057129 47 H 4.448007 8.510577 6.798197 3.946028 2.525945 48 H 3.098757 7.810663 5.669883 3.788971 2.475718 36 37 38 39 40 36 H 0.000000 37 H 2.316696 0.000000 38 H 4.714099 2.460134 0.000000 39 H 6.282396 4.948540 4.291504 0.000000 40 H 4.739762 4.288346 4.949264 2.474876 0.000000 41 H 8.239545 8.838549 10.122325 7.367931 5.472410 42 H 11.080217 12.219839 13.899513 11.591306 9.509692 43 H 9.681094 11.098042 13.068913 11.517319 9.215247 44 H 6.043120 7.053004 8.983158 8.205910 6.032074 45 H 4.831073 5.465789 7.259101 6.561176 4.500085 46 H 5.806049 6.889768 8.470692 6.395564 4.056797 47 H 5.370725 6.979159 8.883890 7.560578 5.167493 48 H 6.700256 8.116113 9.932176 8.098313 5.710611 41 42 43 44 45 41 H 0.000000 42 H 4.279976 0.000000 43 H 4.949122 2.532334 0.000000 44 H 4.441532 5.919403 4.469388 0.000000 45 H 4.560405 7.160297 6.041333 1.774001 0.000000 46 H 3.499855 6.437131 6.087684 4.752820 4.375603 47 H 4.900903 6.914402 6.022258 4.939656 4.826522 48 H 3.547648 5.178951 4.598679 4.434707 4.737062 46 47 48 46 H 0.000000 47 H 1.776633 0.000000 48 H 1.771026 1.771511 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338125 0.0735371 0.0655820 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1347921280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0936854103 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-44707.chk" B after Tr= -0.000233 0.000028 -0.000010 Rot= 1.000000 -0.000000 -0.000002 0.000006 Ang= -0.00 deg. B after Tr= -0.000021 0.000025 -0.000031 Rot= 1.000000 -0.000001 0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827039 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000598 -0.000000740 -0.000002744 2 9 0.000001246 -0.000003478 -0.000003615 3 9 -0.000000087 -0.000000395 0.000000012 4 8 0.000004225 -0.000003791 0.000005952 5 7 0.000015263 0.000009024 -0.000005157 6 7 -0.000007799 -0.000001401 0.000011965 7 7 -0.000006706 0.000012051 -0.000004889 8 7 0.000006113 -0.000004639 -0.000001972 9 7 -0.000002454 0.000000457 -0.000005312 10 6 0.000004256 -0.000013904 -0.000003982 11 6 -0.000004395 0.000004311 -0.000002581 12 6 -0.000006638 0.000003735 -0.000003937 13 6 -0.000006499 -0.000008482 0.000000605 14 6 -0.000001662 0.000003284 -0.000005648 15 6 0.000006763 -0.000002094 0.000000846 16 6 -0.000008172 0.000009337 -0.000007914 17 6 0.000000240 0.000000474 0.000003116 18 6 -0.000001781 -0.000000894 0.000010600 19 6 0.000006900 -0.000002570 0.000011892 20 6 0.000001194 -0.000005742 -0.000004142 21 6 0.000001696 0.000002207 -0.000000686 22 6 -0.000005951 0.000001541 0.000000223 23 6 -0.000002142 0.000001029 0.000002989 24 6 0.000002169 0.000002449 -0.000005496 25 6 -0.000007692 0.000001714 -0.000002805 26 6 -0.000006099 0.000000992 -0.000000719 27 6 0.000000023 -0.000001120 0.000005591 28 6 0.000005911 0.000001375 -0.000004567 29 6 -0.000001415 0.000001002 -0.000002529 30 6 -0.000002431 0.000002070 0.000001027 31 6 -0.000005270 0.000007247 0.000006828 32 1 0.000002225 0.000002296 0.000003401 33 1 0.000004165 -0.000002827 0.000003093 34 1 -0.000000121 0.000000970 -0.000000274 35 1 0.000000591 -0.000001409 0.000002461 36 1 0.000001903 -0.000001611 -0.000002368 37 1 0.000000839 -0.000001061 -0.000000351 38 1 -0.000000165 -0.000000562 0.000001181 39 1 0.000003308 -0.000001597 -0.000000487 40 1 0.000000473 0.000000665 0.000000343 41 1 0.000002036 -0.000001082 0.000000191 42 1 0.000000728 -0.000001375 -0.000000489 43 1 0.000001114 -0.000002044 0.000000800 44 1 0.000005135 -0.000001455 0.000001066 45 1 -0.000000345 -0.000005371 -0.000001165 46 1 -0.000001166 0.000000972 -0.000000640 47 1 -0.000000570 -0.000000611 0.000000866 48 1 0.000000446 0.000001051 -0.000000579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015263 RMS 0.000004355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011727 RMS 0.000002571 Search for a local minimum. Step number 282 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 DE= 5.05D-09 DEPred=-2.52D-10 R=-2.00D+01 Trust test=-2.00D+01 RLast= 6.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 1 1 -1 1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00000 0.00222 0.00259 0.00298 0.00371 Eigenvalues --- 0.00616 0.00790 0.00993 0.01114 0.01326 Eigenvalues --- 0.01371 0.01502 0.01606 0.01645 0.01780 Eigenvalues --- 0.01811 0.01900 0.01988 0.02026 0.02070 Eigenvalues --- 0.02125 0.02170 0.02205 0.02261 0.02289 Eigenvalues --- 0.02349 0.02478 0.02512 0.02602 0.02791 Eigenvalues --- 0.03230 0.03500 0.03788 0.04045 0.04190 Eigenvalues --- 0.04444 0.04642 0.04873 0.04950 0.05334 Eigenvalues --- 0.05430 0.05459 0.05725 0.06273 0.06726 Eigenvalues --- 0.06777 0.07661 0.07756 0.08614 0.10652 Eigenvalues --- 0.11368 0.12134 0.12825 0.12945 0.13654 Eigenvalues --- 0.13859 0.14070 0.14743 0.14846 0.15047 Eigenvalues --- 0.15087 0.15427 0.15575 0.15683 0.16207 Eigenvalues --- 0.16586 0.17533 0.18212 0.19097 0.19275 Eigenvalues --- 0.20007 0.20466 0.20925 0.20984 0.21847 Eigenvalues --- 0.22080 0.22254 0.22541 0.22711 0.23073 Eigenvalues --- 0.23532 0.23889 0.24529 0.25191 0.26079 Eigenvalues --- 0.26719 0.27543 0.28319 0.28931 0.29250 Eigenvalues --- 0.30171 0.31572 0.31690 0.32413 0.32643 Eigenvalues --- 0.33269 0.33944 0.34598 0.34679 0.34891 Eigenvalues --- 0.35064 0.35186 0.35297 0.35479 0.35593 Eigenvalues --- 0.35708 0.35937 0.35983 0.36283 0.36863 Eigenvalues --- 0.37413 0.37783 0.38535 0.39014 0.39313 Eigenvalues --- 0.39599 0.41012 0.41394 0.42136 0.42514 Eigenvalues --- 0.43212 0.44718 0.45695 0.46292 0.46386 Eigenvalues --- 0.46835 0.47836 0.48914 0.49332 0.50343 Eigenvalues --- 0.50653 0.51147 0.52173 0.53549 0.55724 Eigenvalues --- 0.59998 0.63981 1.26066 Eigenvalue 1 is 1.39D-06 Eigenvector: D67 D65 D63 D68 D66 1 0.30122 0.29878 0.28828 0.25185 0.24941 D64 D74 D58 D73 D61 1 0.23890 0.18167 -0.18071 0.18051 -0.17319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 282 281 280 279 278 277 276 275 274 273 RFO step: Lambda=-6.52152232D-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=T Rises=F RFO-DIIS coefs: 0.00007 0.08839 0.00347 0.90807 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019455 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 3.28312 -0.00000 -0.00001 0.00000 -0.00001 3.28311 R2 3.25235 0.00000 0.00001 0.00000 0.00001 3.25236 R3 2.56801 -0.00000 -0.00001 -0.00000 -0.00001 2.56799 R4 2.53437 -0.00000 -0.00000 -0.00000 -0.00000 2.53436 R5 2.65093 0.00001 0.00002 -0.00000 0.00002 2.65095 R6 1.84004 -0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55414 0.00000 0.00000 -0.00000 0.00000 2.55414 R8 2.54571 0.00000 -0.00001 0.00000 -0.00001 2.54570 R9 2.72663 0.00001 0.00003 0.00000 0.00003 2.72666 R10 2.48936 0.00000 0.00001 0.00000 0.00001 2.48936 R11 2.56824 0.00001 0.00003 -0.00000 0.00002 2.56827 R12 2.48546 -0.00000 -0.00000 -0.00000 -0.00000 2.48546 R13 2.45419 0.00001 0.00001 0.00000 0.00001 2.45421 R14 2.60919 0.00001 0.00001 0.00000 0.00001 2.60921 R15 2.18567 -0.00001 -0.00000 0.00000 -0.00000 2.18567 R16 2.04180 0.00000 0.00001 -0.00000 0.00001 2.04181 R17 2.04207 -0.00001 -0.00001 0.00000 -0.00001 2.04206 R18 2.93058 0.00000 0.00001 -0.00000 0.00001 2.93059 R19 2.06059 -0.00001 -0.00001 -0.00000 -0.00001 2.06057 R20 2.05880 0.00000 0.00000 -0.00000 0.00000 2.05881 R21 2.95059 -0.00000 -0.00001 -0.00000 -0.00001 2.95057 R22 2.87829 -0.00000 -0.00001 -0.00000 -0.00001 2.87829 R23 2.89797 -0.00000 0.00000 0.00000 0.00000 2.89797 R24 2.84360 -0.00000 -0.00001 -0.00000 -0.00001 2.84359 R25 2.06386 -0.00000 -0.00001 -0.00000 -0.00001 2.06386 R26 2.06137 -0.00000 -0.00001 -0.00000 -0.00001 2.06136 R27 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57711 -0.00000 -0.00000 -0.00000 -0.00001 2.57710 R30 2.03927 -0.00000 -0.00001 0.00000 -0.00001 2.03926 R31 2.78286 -0.00000 -0.00000 -0.00000 -0.00001 2.78286 R32 2.71118 0.00001 0.00002 -0.00000 0.00002 2.71120 R33 2.64195 0.00000 0.00000 -0.00000 0.00000 2.64195 R34 2.64077 -0.00000 -0.00001 -0.00000 -0.00001 2.64076 R35 2.61441 -0.00000 -0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 -0.00000 -0.00000 0.00000 -0.00000 2.04903 R37 2.64086 0.00000 0.00001 -0.00000 0.00001 2.64086 R38 2.04821 0.00000 0.00000 -0.00000 0.00000 2.04821 R39 2.63927 0.00001 0.00002 -0.00000 0.00002 2.63929 R40 2.61615 0.00001 0.00001 -0.00000 0.00001 2.61616 R41 2.04823 0.00000 0.00001 -0.00000 0.00001 2.04824 R42 2.04645 -0.00000 -0.00000 0.00000 -0.00000 2.04644 R43 2.62958 0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63053 0.00000 0.00001 0.00000 0.00001 2.63054 R45 2.61576 0.00001 0.00001 0.00000 0.00001 2.61577 R46 2.04317 0.00000 0.00001 -0.00000 0.00001 2.04317 R47 2.61484 0.00000 0.00001 0.00000 0.00001 2.61484 R48 2.62514 0.00000 0.00001 -0.00000 0.00001 2.62515 R49 2.04654 0.00000 0.00000 -0.00000 0.00000 2.04654 R50 2.61110 0.00000 0.00000 -0.00000 0.00000 2.61111 R51 2.04715 -0.00000 -0.00001 -0.00000 -0.00001 2.04715 A1 1.55983 0.00000 0.00001 -0.00000 0.00001 1.55983 A2 1.87131 -0.00000 -0.00002 -0.00000 -0.00002 1.87129 A3 1.91137 0.00001 0.00002 -0.00000 0.00002 1.91139 A4 2.10250 -0.00001 -0.00002 0.00000 -0.00002 2.10248 A5 2.26615 0.00000 0.00001 -0.00000 0.00001 2.26616 A6 1.78737 -0.00000 -0.00001 -0.00000 -0.00001 1.78736 A7 1.78767 -0.00000 -0.00000 0.00000 -0.00000 1.78766 A8 1.96260 0.00000 0.00000 -0.00000 0.00000 1.96260 A9 2.00995 0.00000 0.00000 0.00000 0.00000 2.00995 A10 2.12365 0.00000 0.00001 -0.00000 0.00001 2.12365 A11 2.14957 -0.00000 -0.00001 0.00000 -0.00001 2.14956 A12 1.92835 -0.00000 -0.00000 -0.00000 -0.00000 1.92835 A13 2.14302 0.00000 0.00000 -0.00000 0.00000 2.14303 A14 2.21181 -0.00000 -0.00000 0.00000 -0.00000 2.21180 A15 1.95290 0.00001 0.00001 -0.00000 0.00001 1.95291 A16 1.91094 -0.00000 -0.00001 0.00000 -0.00001 1.91093 A17 1.85398 -0.00000 0.00000 0.00000 0.00000 1.85398 A18 1.92477 0.00000 0.00002 0.00000 0.00002 1.92479 A19 1.91810 -0.00001 -0.00005 0.00000 -0.00005 1.91805 A20 1.90134 0.00000 0.00002 -0.00000 0.00002 1.90135 A21 1.91810 -0.00000 -0.00003 -0.00000 -0.00003 1.91807 A22 1.92543 -0.00000 -0.00000 -0.00000 -0.00000 1.92542 A23 1.86598 0.00001 0.00003 0.00000 0.00003 1.86601 A24 1.91936 0.00001 0.00004 0.00000 0.00004 1.91940 A25 1.90639 -0.00000 -0.00002 0.00000 -0.00002 1.90637 A26 1.92785 -0.00001 -0.00002 -0.00000 -0.00003 1.92782 A27 1.93841 -0.00000 -0.00003 -0.00000 -0.00003 1.93838 A28 1.92828 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88520 0.00000 0.00003 0.00000 0.00003 1.88523 A30 1.91052 0.00000 -0.00001 -0.00000 -0.00001 1.91050 A31 1.90813 0.00000 0.00002 -0.00000 0.00002 1.90815 A32 1.89249 -0.00000 -0.00001 -0.00000 -0.00001 1.89248 A33 1.91399 0.00000 -0.00000 0.00000 -0.00000 1.91399 A34 1.93146 -0.00000 -0.00001 0.00000 -0.00001 1.93145 A35 1.93000 -0.00000 -0.00001 -0.00000 -0.00001 1.93000 A36 1.90149 0.00000 0.00000 0.00000 0.00000 1.90149 A37 1.89357 0.00000 0.00001 0.00000 0.00001 1.89358 A38 1.89262 0.00000 0.00001 -0.00000 0.00001 1.89263 A39 1.98377 -0.00000 -0.00001 0.00000 -0.00001 1.98376 A40 2.13778 0.00000 0.00002 -0.00000 0.00002 2.13780 A41 2.16149 -0.00000 -0.00001 0.00000 -0.00001 2.16148 A42 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A43 2.11513 0.00000 0.00001 0.00000 0.00001 2.11514 A44 2.23919 -0.00000 -0.00001 -0.00000 -0.00001 2.23918 A45 1.98988 -0.00000 -0.00000 0.00000 -0.00000 1.98988 A46 2.08303 -0.00000 -0.00001 0.00000 -0.00001 2.08302 A47 2.21021 0.00000 0.00002 -0.00000 0.00002 2.21023 A48 2.11539 -0.00000 -0.00001 -0.00000 -0.00001 2.11537 A49 2.09192 0.00000 0.00001 -0.00000 0.00001 2.09193 A50 2.07588 0.00000 0.00000 0.00000 0.00000 2.07588 A51 2.10803 0.00000 0.00001 -0.00000 0.00001 2.10804 A52 2.09622 -0.00000 -0.00000 0.00000 -0.00000 2.09622 A53 2.07874 -0.00000 -0.00001 0.00000 -0.00001 2.07874 A54 2.09143 -0.00000 -0.00001 -0.00000 -0.00001 2.09142 A55 2.10212 0.00000 0.00001 -0.00000 0.00001 2.10213 A56 2.08960 -0.00000 -0.00000 0.00000 -0.00000 2.08960 A57 2.09400 0.00000 0.00002 -0.00000 0.00002 2.09402 A58 2.09752 0.00000 -0.00001 -0.00000 -0.00001 2.09750 A59 2.09166 -0.00000 -0.00000 0.00000 -0.00000 2.09166 A60 2.09290 -0.00000 0.00000 -0.00000 0.00000 2.09290 A61 2.08974 -0.00000 -0.00001 0.00000 -0.00001 2.08973 A62 2.10054 0.00000 0.00001 -0.00000 0.00001 2.10055 A63 2.10640 -0.00000 -0.00000 -0.00000 -0.00000 2.10640 A64 2.08099 0.00000 0.00001 0.00000 0.00001 2.08099 A65 2.09578 0.00000 -0.00000 -0.00000 -0.00000 2.09578 A66 2.10509 -0.00000 -0.00001 0.00000 -0.00001 2.10508 A67 2.13235 -0.00000 -0.00000 -0.00000 -0.00000 2.13234 A68 2.04529 0.00000 0.00001 0.00000 0.00001 2.04530 A69 2.09118 -0.00000 -0.00000 -0.00000 -0.00000 2.09118 A70 2.09000 0.00000 0.00000 0.00000 0.00001 2.09001 A71 2.10194 -0.00000 -0.00000 -0.00000 -0.00000 2.10194 A72 2.07173 0.00000 0.00000 -0.00000 0.00000 2.07174 A73 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Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000880 0.000006 NO RMS Displacement 0.000195 0.000004 NO Predicted change in Energy=-5.343870D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003773 7.875854 6.630623 2 9 0 -2.037085 10.798573 2.859690 3 9 0 2.342601 9.517437 -0.057254 4 8 0 1.068593 8.394165 4.422537 5 7 0 1.132126 11.116289 5.112675 6 7 0 2.111196 10.810100 5.992719 7 7 0 2.805834 12.410442 4.557045 8 7 0 -0.505511 7.375329 6.474933 9 7 0 3.789773 4.383135 12.018227 10 6 0 3.087546 11.612199 5.620300 11 6 0 1.571235 12.065092 4.263141 12 6 0 -0.112799 10.386890 5.120413 13 6 0 -0.073831 9.166319 4.164555 14 6 0 -1.363120 8.304705 4.346908 15 6 0 -1.346702 7.084818 3.417738 16 6 0 -1.492447 7.846113 5.774241 17 6 0 -2.215777 7.205932 8.006256 18 6 0 -0.890223 7.012844 7.750482 19 6 0 3.003140 4.832220 11.299010 20 6 0 0.112350 6.461146 8.677358 21 6 0 -0.129547 6.399329 10.052942 22 6 0 0.812065 5.864715 10.914095 23 6 0 2.024158 5.386736 10.408792 24 6 0 2.280241 5.453817 9.037456 25 6 0 1.330427 5.987094 8.183013 26 6 0 0.038920 9.658081 2.727418 27 6 0 1.155307 9.346524 1.957404 28 6 0 1.257512 9.832320 0.665280 29 6 0 0.283498 10.631410 0.093073 30 6 0 -0.835485 10.950593 0.851884 31 6 0 -0.934497 10.461561 2.140389 32 1 0 4.036709 11.628248 6.136308 33 1 0 0.961944 12.462333 3.463966 34 1 0 0.964666 8.014312 5.313054 35 1 0 -2.224803 8.931015 4.106033 36 1 0 -2.763728 6.974747 8.906716 37 1 0 -1.055252 6.790099 10.460466 38 1 0 0.620005 5.822160 11.979961 39 1 0 3.222471 5.086024 8.647936 40 1 0 1.524370 6.036310 7.118726 41 1 0 1.942335 8.734953 2.376405 42 1 0 0.407600 10.991378 -0.920769 43 1 0 -1.632803 11.571853 0.462183 44 1 0 -0.928389 11.056391 4.845510 45 1 0 -0.262000 10.050231 6.145768 46 1 0 -0.449007 6.493715 3.603847 47 1 0 -2.225227 6.458709 3.588120 48 1 0 -1.343975 7.398749 2.372392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867926 0.000000 3 F 8.718154 5.415858 0.000000 4 O 4.661379 4.227162 4.790967 0.000000 5 N 5.469026 3.901382 5.545244 2.808965 0.000000 6 N 5.931242 5.198484 6.190856 3.064186 1.351594 7 N 7.655961 5.378941 5.465877 4.377965 2.187431 8 N 2.552661 5.209059 7.441091 2.779956 4.304925 9 N 9.347600 12.609081 13.201235 9.010421 10.004254 10 C 7.217007 5.877483 6.097343 3.983284 2.080211 11 C 6.639682 4.073539 5.074579 3.708606 1.347127 12 C 4.116281 2.997204 5.795962 2.419437 1.442886 13 C 4.041206 2.867280 4.877100 1.402822 2.481057 14 C 2.844471 2.980842 5.882153 2.434532 3.836359 15 C 3.700574 3.818379 5.621758 2.925347 5.026943 16 C 1.737349 4.184287 7.176855 2.947268 4.245009 17 C 1.721075 6.279024 9.546835 5.004201 5.905265 18 C 2.542827 6.290222 8.813903 4.101247 5.280737 19 C 8.193935 11.498842 12.302533 7.982219 9.014486 20 C 3.987574 7.568263 9.518844 4.770164 5.951240 21 C 4.706758 8.644936 10.865090 6.092321 6.946061 22 C 6.078934 9.865802 11.664279 6.971674 7.831854 23 C 6.763902 10.137584 11.256208 6.767052 7.853175 24 C 6.291257 9.239617 9.961458 5.604571 6.984674 25 C 4.976206 7.926426 9.021630 4.472553 5.981215 26 C 5.260164 2.372344 3.616784 2.351836 3.001819 27 C 6.426491 3.621316 2.344723 2.644123 3.617780 28 C 7.587598 4.074733 1.341128 4.027526 4.630726 29 C 7.819131 3.614861 2.345941 4.936182 5.113871 30 C 6.895601 2.344832 3.602873 4.786481 4.696093 31 C 5.579426 1.358923 4.057138 3.673512 3.678870 32 H 7.993322 6.950940 6.759123 4.712327 3.121944 33 H 6.840352 3.482445 4.793496 4.180935 2.135190 34 H 4.183739 4.773008 5.744414 0.973709 3.112949 35 H 2.844945 2.253083 6.207900 3.351840 4.130099 36 H 2.459719 7.191396 10.625094 6.067066 6.835554 37 H 4.432076 8.648911 11.384473 6.598510 7.217992 38 H 6.779738 10.723999 12.708932 7.995692 8.686178 39 H 7.114691 9.685037 9.807748 5.782472 7.296006 40 H 4.911848 7.314541 8.017633 3.610630 5.475791 41 H 6.580305 4.508644 2.587507 2.250826 3.716769 42 H 8.852540 4.506165 2.581160 5.977737 6.078074 43 H 7.320493 2.551361 4.504916 5.751490 5.429497 44 H 4.196386 2.288921 6.091375 3.354741 2.078627 45 H 3.532750 3.809101 6.748725 2.735426 2.036503 46 H 4.195058 4.648393 5.508142 2.566140 5.113192 47 H 3.445470 4.404591 6.596182 3.910433 5.940465 48 H 4.595116 3.503806 4.897230 3.318800 5.240260 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344806 6.324212 0.000000 9 N 8.968291 11.003409 7.624356 0.000000 10 C 1.317314 1.359067 5.620633 9.679150 0.000000 11 C 2.204088 1.315250 5.585586 11.138929 2.084753 12 C 2.426144 3.595909 3.325424 9.942584 3.463160 13 C 3.289155 4.355554 2.954968 9.974289 4.253919 14 C 4.588743 5.855032 2.475424 10.038932 5.689417 15 C 5.697834 6.848638 3.184091 10.375494 6.709024 16 C 4.671102 6.386696 1.298710 8.881522 5.931563 17 C 5.980556 8.012524 2.301881 7.754400 7.296109 18 C 5.149505 7.279625 1.380734 6.857942 6.443166 19 C 8.042844 10.145071 6.484579 1.156607 8.844376 20 C 5.487811 7.721784 2.463364 5.385441 6.688104 21 C 6.400097 8.657645 3.727744 4.825811 7.561217 22 C 7.096796 9.339900 4.870742 3.504416 8.138528 23 C 6.994437 9.175314 5.082222 2.591311 7.925707 24 C 6.163503 8.291258 4.244898 3.508567 7.089031 25 C 5.354286 7.522224 2.866253 4.830107 6.426256 26 C 4.035302 4.310317 4.421676 11.323121 4.634809 27 C 4.397675 4.343957 5.201152 11.523706 4.720555 28 C 5.483287 4.918318 6.549590 12.845053 5.573977 29 C 6.178853 5.427170 7.207824 13.912016 6.274940 30 C 5.927128 5.396164 6.671586 13.755425 6.210128 31 C 4.923227 4.860909 5.338270 12.523485 5.441560 32 H 2.097042 2.149640 6.231673 9.335395 1.080478 33 H 3.231910 2.144166 6.090726 12.101464 3.144947 34 H 3.097242 4.825702 1.979819 8.131791 4.188772 35 H 5.088362 6.133280 3.314785 10.929827 6.140260 36 H 6.853188 8.915516 3.342690 7.703656 8.157444 37 H 6.793200 9.019236 4.065611 5.629774 7.990158 38 H 7.934120 10.162823 5.829619 3.481334 8.947547 39 H 6.407040 8.399766 4.884743 3.489233 7.195536 40 H 4.939770 6.988127 2.515525 5.645365 5.981583 41 H 4.172826 4.360050 4.963714 10.738532 4.484741 42 H 7.122599 6.145870 8.282872 14.917291 7.095993 43 H 6.721950 6.096935 7.418541 14.650056 6.992102 44 H 3.258193 3.982598 4.047722 10.873880 4.127585 45 H 2.496574 4.184045 2.706058 9.111456 3.733003 46 H 5.558105 6.819841 3.003926 9.655237 6.540043 47 H 6.597064 7.853248 3.483002 10.561957 7.675530 48 H 6.056591 6.863723 4.187411 11.335406 6.923904 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334493 1.550799 0.000000 14 C 4.770530 2.548943 1.561376 0.000000 15 C 5.833711 3.914754 2.551584 1.533541 0.000000 16 C 5.428568 2.964198 2.519227 1.504763 2.480708 17 C 7.208592 4.782165 4.815570 3.914736 4.671665 18 C 6.614041 4.348085 4.261786 3.671084 4.357319 19 C 10.191577 8.873472 8.896776 8.913704 9.279536 20 C 7.281337 5.302265 5.264790 4.932395 5.493760 21 C 8.277398 6.342773 6.506338 6.140927 6.780656 22 C 9.124483 7.407576 7.565823 7.335729 7.895840 23 C 9.087057 7.585188 7.594557 7.532240 7.944874 24 C 8.185703 6.738329 6.562735 6.588087 6.884484 25 C 7.236397 5.551633 5.312948 5.228979 5.574932 26 C 3.240390 2.506114 1.523124 2.533789 3.003027 27 C 3.588875 3.563016 2.532740 3.624580 3.675314 28 C 4.245974 4.693987 3.802758 4.770294 4.680462 29 C 4.593819 5.048860 4.341791 5.120548 5.127306 30 C 4.321004 4.365819 3.838950 4.415236 4.667886 31 C 3.654596 3.092137 2.552577 3.115200 3.633721 32 H 3.127004 4.448756 5.181259 6.588326 7.550794 33 H 1.080609 2.864673 3.525246 4.844726 5.852319 34 H 4.228364 2.612885 1.929934 2.536997 3.130272 35 H 4.925142 2.758460 2.164595 1.092145 2.157139 36 H 8.140412 5.745105 5.875936 4.952004 5.670005 37 H 8.551656 6.507019 6.800596 6.305903 7.054915 38 H 9.971377 8.272071 8.529090 8.267969 8.875466 39 H 8.405974 7.187950 6.900371 7.063030 7.226859 40 H 6.671040 5.059756 4.591114 4.600673 4.799973 41 H 3.845427 3.805530 2.729191 3.872212 3.824276 42 H 5.420316 6.093612 5.424310 6.172688 6.096017 43 H 4.995640 5.041196 4.682366 5.083116 5.380580 44 H 2.757671 1.090408 2.183195 2.830082 4.241097 45 H 3.311298 1.089473 2.177593 2.737741 4.172817 46 H 5.962909 4.191638 2.756440 2.160423 1.090824 47 H 6.804432 4.716024 3.505985 2.174095 1.092176 48 H 5.817915 4.242217 2.819472 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363743 0.000000 19 C 7.734141 6.611644 5.701355 0.000000 20 C 3.594663 2.534810 1.472624 4.228845 0.000000 21 C 4.717835 3.031813 2.501269 3.717828 1.398058 22 C 5.971165 4.407064 3.771528 2.452553 2.418330 23 C 6.316179 5.201798 4.266668 1.434707 2.794142 24 C 5.532163 4.934314 3.760147 2.454301 2.417465 25 C 4.150513 3.753981 2.484056 3.720369 1.397432 26 C 3.861533 6.242020 5.752544 10.273642 6.754818 27 C 4.881606 7.248099 6.571911 10.538455 7.387215 28 C 6.132600 8.535314 7.922267 11.879581 8.767532 29 C 6.571722 8.977680 8.550296 12.907366 9.545174 30 C 5.856534 8.192236 7.943521 12.700865 9.071470 31 C 4.511846 6.830022 6.585497 11.448791 7.735062 32 H 6.708741 7.883347 6.941338 8.596962 6.968247 33 H 5.715846 7.639375 7.176467 11.125333 7.994718 34 H 2.505671 4.245236 3.222516 7.079037 3.802277 35 H 2.120441 4.264707 4.329260 9.791344 5.697328 36 H 3.491108 1.079132 2.201897 6.600777 2.930566 37 H 4.823590 2.746431 2.724126 4.583339 2.156613 38 H 6.860743 5.074132 4.646181 2.668897 3.401941 39 H 6.173060 5.871993 4.629504 2.672212 3.400688 40 H 3.766194 4.018013 2.680111 4.594711 2.145605 41 H 4.912540 7.164009 6.314250 9.796403 6.944138 42 H 7.637147 10.045072 9.628275 13.928211 10.617637 43 H 6.489900 8.735798 8.628748 13.577608 9.831276 44 H 3.389187 5.145261 4.979015 9.790040 6.073094 45 H 2.551504 3.920293 3.492205 8.027745 4.408018 46 H 2.761948 4.796867 4.202232 8.596129 5.104577 47 H 2.690907 4.480888 4.406196 9.457226 5.600413 48 H 3.434349 5.704178 5.410977 10.255194 6.538546 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019423 9.055884 9.010497 7.906702 6.701316 27 C 8.710599 9.615774 9.373408 8.157560 7.076343 28 C 10.091460 10.999024 10.737178 9.503189 8.444370 29 C 10.829594 11.836185 11.702588 10.525989 9.386845 30 C 10.289403 11.394238 11.422283 10.340497 9.114436 31 C 8.930743 10.057802 10.142681 9.109423 7.852645 32 H 7.748503 8.151311 7.826937 7.044533 6.582976 33 H 9.020309 9.952660 9.971107 9.051022 8.020842 34 H 5.125623 6.001309 5.830371 4.707234 3.532713 35 H 6.794501 8.060673 8.386915 7.530289 6.158578 36 H 2.929820 4.248298 5.263256 5.269909 4.273326 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146708 1.083867 2.151699 3.398587 3.866357 39 H 3.864562 3.398807 2.151045 1.083879 2.146604 40 H 3.387750 3.865442 3.390615 2.142933 1.082932 41 H 8.287162 9.077881 8.702672 7.433010 6.453050 42 H 11.907887 12.903885 12.743007 11.547191 10.429444 43 H 10.999884 12.156943 12.270455 11.237330 9.979052 44 H 7.031623 8.173762 8.474233 7.697828 6.476028 45 H 5.349079 6.434991 6.719232 5.995989 4.816148 46 H 6.457693 7.444842 7.324564 6.168816 4.938807 47 H 6.796273 7.952854 8.107279 7.141731 5.829077 48 H 7.839932 8.942173 8.942944 7.832036 6.550459 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439836 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375725 2.716025 2.388276 1.381738 32 H 5.611097 5.565248 6.393860 7.183382 7.219601 33 H 3.042746 3.466321 3.851879 3.895572 3.512703 34 H 3.200701 3.615455 4.999272 5.878894 5.635985 35 H 2.748390 4.026710 4.977716 5.028595 4.074112 36 H 7.296495 8.323286 9.605070 10.016840 9.187262 37 H 8.320010 9.150079 10.514260 11.136910 10.472958 38 H 10.033020 10.637637 12.021223 12.827323 12.339099 39 H 8.129651 8.196844 9.492692 10.610116 10.565917 40 H 5.882803 6.142717 7.491854 8.486137 8.306167 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140400 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166306 1.083303 44 H 2.716113 3.950517 4.873483 4.922899 3.996107 45 H 3.453903 4.477315 5.691410 6.104953 5.400439 46 H 3.319550 3.663757 4.763787 5.475639 5.252278 47 H 4.012873 4.735685 5.661600 5.993370 5.440164 48 H 2.672644 3.195693 3.950220 4.277156 3.896934 31 32 33 34 35 31 C 0.000000 32 H 6.483936 0.000000 33 H 3.058011 4.158280 0.000000 34 H 4.434146 4.814118 4.817055 0.000000 35 H 2.805570 7.113622 4.799772 3.531282 0.000000 36 H 7.828611 8.693456 8.580079 5.281669 5.211907 37 H 9.094939 8.248278 9.230078 5.663446 6.806628 38 H 10.988981 8.918116 10.804212 7.026519 8.930657 39 H 9.408770 7.054924 9.294808 4.979357 8.067566 40 H 7.100191 6.208604 7.413998 2.736095 5.613549 41 H 3.363486 5.185984 4.004661 3.177903 4.516092 42 H 3.384171 7.961054 4.657993 6.930641 6.036835 43 H 2.129966 8.021362 4.066493 6.552395 4.538958 44 H 2.769755 5.161917 2.731062 3.613377 2.597063 45 H 4.082218 4.579206 3.808981 2.518549 3.043970 46 H 4.256902 7.273132 6.134716 2.689252 3.057134 47 H 4.448003 8.510537 6.798306 3.945974 2.525971 48 H 3.098760 7.810730 5.669980 3.788962 2.475724 36 37 38 39 40 36 H 0.000000 37 H 2.316705 0.000000 38 H 4.714121 2.460133 0.000000 39 H 6.282421 4.948540 4.291517 0.000000 40 H 4.739764 4.288342 4.949276 2.474888 0.000000 41 H 8.239558 8.838554 10.122312 7.367872 5.472383 42 H 11.080167 12.219787 13.899451 11.591239 9.509645 43 H 9.681039 11.097946 13.068792 11.517214 9.215180 44 H 6.043317 7.053019 8.983044 8.205691 6.031977 45 H 4.831158 5.465742 7.258948 6.560925 4.499926 46 H 5.806010 6.889747 8.470718 6.395638 4.056823 47 H 5.370638 6.979098 8.883892 7.560649 5.167502 48 H 6.700214 8.116081 9.932182 8.098369 5.710634 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441465 5.919381 4.469391 0.000000 45 H 4.560389 7.160311 6.041322 1.774007 0.000000 46 H 3.499754 6.436994 6.087603 4.752846 4.375516 47 H 4.900827 6.914256 6.022183 4.939786 4.826474 48 H 3.547576 5.178793 4.598599 4.434790 4.737024 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338056 0.0735400 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1353585204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0942519326 Hartrees. 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-44707.chk" B after Tr= 0.000036 -0.000033 0.000040 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. SCF Done: E(RCAM-B3LYP) = -1794.79827039 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000034 -0.000000350 -0.000000343 2 9 -0.000000054 -0.000000096 -0.000000049 3 9 0.000000327 0.000000331 0.000000190 4 8 0.000000035 0.000000009 0.000000126 5 7 -0.000000333 0.000000104 0.000000155 6 7 -0.000000238 0.000000019 0.000000137 7 7 -0.000000250 0.000000081 0.000000282 8 7 -0.000000073 -0.000000119 -0.000000068 9 7 -0.000000353 0.000000247 0.000000012 10 6 -0.000000258 0.000000436 0.000000332 11 6 -0.000000119 0.000000294 0.000000284 12 6 -0.000000089 -0.000000060 0.000000005 13 6 -0.000000033 -0.000000082 -0.000000049 14 6 0.000000150 -0.000000152 -0.000000244 15 6 0.000000327 -0.000000062 -0.000000191 16 6 0.000000027 -0.000000127 -0.000000149 17 6 -0.000000219 -0.000000259 -0.000000089 18 6 0.000000155 -0.000000157 -0.000000248 19 6 0.000000129 -0.000000127 0.000000339 20 6 -0.000000107 -0.000000175 -0.000000102 21 6 -0.000000201 -0.000000135 -0.000000106 22 6 -0.000000243 -0.000000124 0.000000010 23 6 -0.000000148 -0.000000011 0.000000148 24 6 0.000000027 0.000000090 -0.000000065 25 6 -0.000000033 0.000000066 -0.000000060 26 6 0.000000159 0.000000043 0.000000031 27 6 0.000000217 0.000000256 0.000000005 28 6 0.000000305 0.000000152 0.000000192 29 6 0.000000332 0.000000155 0.000000007 30 6 0.000000119 0.000000091 -0.000000112 31 6 0.000000155 -0.000000129 0.000000039 32 1 -0.000000357 0.000000280 0.000000380 33 1 -0.000000198 0.000000107 0.000000143 34 1 0.000000122 0.000000074 -0.000000045 35 1 0.000000036 -0.000000128 -0.000000197 36 1 -0.000000154 -0.000000345 -0.000000296 37 1 -0.000000212 -0.000000262 -0.000000160 38 1 -0.000000283 -0.000000160 -0.000000037 39 1 0.000000060 0.000000146 0.000000129 40 1 0.000000070 0.000000064 0.000000055 41 1 0.000000225 0.000000223 0.000000158 42 1 0.000000267 0.000000192 0.000000059 43 1 0.000000115 -0.000000034 -0.000000085 44 1 -0.000000178 -0.000000048 -0.000000044 45 1 -0.000000185 -0.000000076 0.000000045 46 1 0.000000302 -0.000000011 -0.000000139 47 1 0.000000349 -0.000000148 -0.000000233 48 1 0.000000341 -0.000000083 -0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000436 RMS 0.000000185 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 0.000000045 Search for a local minimum. Step number 283 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 DE= -5.27D-09 DEPred=-5.34D-09 R= 9.85D-01 Trust test= 9.85D-01 RLast= 5.58D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 1 1 -1 1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00007 0.00131 0.00219 0.00277 0.00458 Eigenvalues --- 0.00547 0.00730 0.00822 0.01053 0.01235 Eigenvalues --- 0.01286 0.01445 0.01530 0.01615 0.01763 Eigenvalues --- 0.01781 0.01818 0.01877 0.01991 0.02066 Eigenvalues --- 0.02115 0.02170 0.02176 0.02275 0.02282 Eigenvalues --- 0.02310 0.02401 0.02488 0.02576 0.02689 Eigenvalues --- 0.02945 0.03322 0.03559 0.03708 0.04071 Eigenvalues --- 0.04349 0.04437 0.04595 0.05057 0.05270 Eigenvalues --- 0.05323 0.05450 0.05755 0.06328 0.06548 Eigenvalues --- 0.07126 0.07593 0.07873 0.08621 0.09956 Eigenvalues --- 0.10804 0.11497 0.12423 0.12476 0.13369 Eigenvalues --- 0.13746 0.13823 0.14506 0.14838 0.14870 Eigenvalues --- 0.15172 0.15345 0.15419 0.15696 0.16121 Eigenvalues --- 0.16510 0.16630 0.18013 0.18516 0.18879 Eigenvalues --- 0.19608 0.20071 0.20317 0.20844 0.21733 Eigenvalues --- 0.22050 0.22228 0.22518 0.22597 0.23332 Eigenvalues --- 0.23741 0.24088 0.24500 0.24885 0.25517 Eigenvalues --- 0.26456 0.27065 0.27803 0.28986 0.29446 Eigenvalues --- 0.30143 0.30585 0.31403 0.31935 0.32247 Eigenvalues --- 0.33062 0.33675 0.34038 0.34743 0.34808 Eigenvalues --- 0.34947 0.35290 0.35342 0.35552 0.35572 Eigenvalues --- 0.35694 0.35849 0.36202 0.36281 0.36403 Eigenvalues --- 0.36857 0.37194 0.37544 0.38235 0.39066 Eigenvalues --- 0.39681 0.40725 0.41588 0.41939 0.42822 Eigenvalues --- 0.43530 0.43953 0.44795 0.46293 0.46425 Eigenvalues --- 0.47151 0.47819 0.48171 0.49235 0.49912 Eigenvalues --- 0.50208 0.50745 0.52980 0.53481 0.55792 Eigenvalues --- 0.59560 0.63610 1.25107 Eigenvalue 1 is 6.89D-05 Eigenvector: A85 D19 D18 D59 D16 1 -0.31537 0.26071 0.25112 -0.22098 0.21676 D56 D15 D57 D62 D54 1 -0.21029 0.20717 -0.18724 -0.18370 -0.17655 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 283 282 281 280 279 278 277 276 275 274 RFO step: Lambda=-1.77702115D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.00173. Iteration 1 RMS(Cart)= 0.00004835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 -0.00000 0.00000 -0.00004 -0.00004 3.28308 R2 3.25236 0.00000 -0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 0.00000 0.00000 0.00000 0.00000 2.56800 R4 2.53436 -0.00000 0.00000 0.00001 0.00001 2.53437 R5 2.65095 0.00000 -0.00000 -0.00001 -0.00001 2.65094 R6 1.84004 -0.00000 -0.00000 0.00000 0.00000 1.84005 R7 2.55414 -0.00000 -0.00000 -0.00001 -0.00001 2.55413 R8 2.54570 0.00000 0.00000 0.00000 0.00000 2.54571 R9 2.72666 -0.00000 -0.00000 0.00001 0.00001 2.72667 R10 2.48936 0.00000 -0.00000 0.00002 0.00002 2.48938 R11 2.56827 -0.00000 -0.00000 -0.00001 -0.00001 2.56826 R12 2.48546 -0.00000 0.00000 0.00000 0.00000 2.48546 R13 2.45421 -0.00000 -0.00000 0.00001 0.00001 2.45422 R14 2.60921 -0.00000 -0.00000 -0.00001 -0.00001 2.60920 R15 2.18567 -0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04180 R17 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.93059 0.00000 -0.00000 -0.00001 -0.00001 2.93058 R19 2.06057 0.00000 0.00000 -0.00001 -0.00001 2.06057 R20 2.05881 0.00000 -0.00000 -0.00001 -0.00001 2.05879 R21 2.95057 -0.00000 0.00000 0.00000 0.00000 2.95058 R22 2.87829 -0.00000 0.00000 -0.00000 -0.00000 2.87828 R23 2.89797 -0.00000 -0.00000 -0.00002 -0.00002 2.89795 R24 2.84359 0.00000 0.00000 0.00001 0.00001 2.84360 R25 2.06386 0.00000 0.00000 -0.00000 -0.00000 2.06385 R26 2.06136 -0.00000 0.00000 -0.00000 -0.00000 2.06135 R27 2.06391 -0.00000 -0.00000 0.00001 0.00001 2.06392 R28 2.06258 -0.00000 -0.00000 -0.00001 -0.00001 2.06257 R29 2.57710 0.00000 0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 -0.00000 0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 0.00000 0.00000 -0.00001 -0.00001 2.78284 R32 2.71120 0.00000 -0.00000 -0.00001 -0.00001 2.71120 R33 2.64195 0.00000 -0.00000 -0.00001 -0.00001 2.64194 R34 2.64076 -0.00000 0.00000 -0.00001 -0.00001 2.64076 R35 2.61441 0.00000 0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 -0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 0.00000 -0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 0.00000 -0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 0.00000 -0.00000 0.00001 0.00001 2.63930 R40 2.61616 0.00000 -0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 0.00000 -0.00000 0.00000 0.00000 2.04824 R42 2.04644 -0.00000 0.00000 0.00001 0.00001 2.04645 R43 2.62958 0.00000 -0.00000 -0.00000 -0.00000 2.62957 R44 2.63054 -0.00000 -0.00000 0.00001 0.00001 2.63055 R45 2.61577 -0.00000 -0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R47 2.61484 0.00000 -0.00000 0.00001 0.00001 2.61485 R48 2.62515 0.00000 -0.00000 0.00000 0.00000 2.62516 R49 2.04654 0.00000 -0.00000 0.00000 0.00000 2.04654 R50 2.61111 0.00000 -0.00000 0.00000 0.00000 2.61111 R51 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 0.00000 -0.00000 0.00001 0.00001 1.55985 A2 1.87129 0.00000 0.00000 0.00001 0.00001 1.87131 A3 1.91139 -0.00000 -0.00000 0.00001 0.00001 1.91140 A4 2.10248 -0.00000 0.00000 0.00001 0.00001 2.10250 A5 2.26616 0.00000 -0.00000 -0.00002 -0.00002 2.26613 A6 1.78736 0.00000 0.00000 -0.00000 -0.00000 1.78735 A7 1.78766 0.00000 0.00000 0.00001 0.00001 1.78767 A8 1.96260 0.00000 -0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 -0.00000 -0.00000 -0.00001 -0.00001 2.00994 A10 2.12365 -0.00000 -0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 0.00000 0.00000 0.00001 0.00001 2.14957 A12 1.92835 0.00000 0.00000 -0.00001 -0.00001 1.92834 A13 2.14303 -0.00000 -0.00000 0.00002 0.00002 2.14305 A14 2.21180 0.00000 0.00000 -0.00001 -0.00001 2.21180 A15 1.95291 0.00000 -0.00000 0.00001 0.00001 1.95292 A16 1.91093 -0.00000 0.00000 -0.00002 -0.00002 1.91091 A17 1.85398 -0.00000 -0.00000 0.00001 0.00001 1.85399 A18 1.92479 -0.00000 -0.00000 -0.00003 -0.00003 1.92477 A19 1.91805 -0.00000 0.00000 0.00003 0.00003 1.91808 A20 1.90135 0.00000 -0.00000 0.00000 0.00000 1.90136 A21 1.91807 0.00000 0.00000 0.00001 0.00001 1.91808 A22 1.92542 0.00000 0.00000 -0.00001 -0.00001 1.92542 A23 1.86601 -0.00000 -0.00000 0.00001 0.00001 1.86602 A24 1.91940 -0.00000 -0.00000 -0.00001 -0.00001 1.91940 A25 1.90637 0.00000 0.00000 -0.00001 -0.00001 1.90636 A26 1.92782 0.00000 0.00000 0.00001 0.00001 1.92783 A27 1.93838 0.00000 0.00000 0.00001 0.00001 1.93839 A28 1.92829 -0.00000 -0.00000 0.00001 0.00001 1.92829 A29 1.88523 0.00000 -0.00000 -0.00000 -0.00000 1.88523 A30 1.91050 0.00000 0.00000 -0.00002 -0.00002 1.91049 A31 1.90815 -0.00000 -0.00000 0.00001 0.00001 1.90816 A32 1.89248 0.00000 0.00000 -0.00001 -0.00001 1.89247 A33 1.91399 0.00000 0.00000 0.00004 0.00004 1.91402 A34 1.93145 -0.00000 0.00000 -0.00003 -0.00003 1.93142 A35 1.93000 0.00000 0.00000 -0.00000 -0.00000 1.92999 A36 1.90149 0.00000 -0.00000 0.00000 0.00000 1.90150 A37 1.89358 -0.00000 -0.00000 -0.00001 -0.00001 1.89357 A38 1.89263 0.00000 -0.00000 0.00000 0.00000 1.89263 A39 1.98376 -0.00000 0.00000 -0.00000 -0.00000 1.98376 A40 2.13780 0.00000 -0.00000 0.00002 0.00002 2.13782 A41 2.16148 -0.00000 0.00000 -0.00001 -0.00001 2.16147 A42 1.92862 -0.00000 -0.00000 -0.00001 -0.00001 1.92860 A43 2.11514 0.00000 -0.00000 -0.00000 -0.00000 2.11514 A44 2.23918 0.00000 0.00000 0.00002 0.00002 2.23919 A45 1.98988 -0.00000 0.00000 0.00001 0.00001 1.98988 A46 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A47 2.21023 0.00000 -0.00000 -0.00001 -0.00001 2.21022 A48 2.11537 0.00000 0.00000 -0.00000 -0.00000 2.11537 A49 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A50 2.07588 -0.00000 -0.00000 0.00000 0.00000 2.07588 A51 2.10804 0.00000 -0.00000 0.00000 0.00000 2.10804 A52 2.09622 -0.00000 0.00000 0.00001 0.00001 2.09623 A53 2.07874 -0.00000 0.00000 -0.00001 -0.00001 2.07873 A54 2.09142 0.00000 0.00000 0.00000 0.00000 2.09142 A55 2.10213 0.00000 -0.00000 0.00000 0.00000 2.10213 A56 2.08960 -0.00000 0.00000 -0.00000 -0.00000 2.08959 A57 2.09402 -0.00000 -0.00000 -0.00002 -0.00002 2.09400 A58 2.09750 0.00000 0.00000 0.00002 0.00002 2.09752 A59 2.09166 -0.00000 0.00000 -0.00000 -0.00000 2.09166 A60 2.09290 0.00000 -0.00000 -0.00000 -0.00000 2.09290 A61 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A62 2.10055 0.00000 -0.00000 0.00000 0.00000 2.10055 A63 2.10640 0.00000 0.00000 0.00000 0.00000 2.10640 A64 2.08099 -0.00000 -0.00000 0.00000 0.00000 2.08100 A65 2.09578 0.00000 0.00000 -0.00000 -0.00000 2.09578 A66 2.10508 0.00000 0.00000 -0.00000 -0.00000 2.10508 A67 2.13234 -0.00000 0.00000 -0.00000 -0.00000 2.13234 A68 2.04530 0.00000 -0.00000 0.00000 0.00000 2.04530 A69 2.09118 0.00000 0.00000 0.00000 0.00000 2.09118 A70 2.09001 -0.00000 -0.00000 0.00000 0.00000 2.09001 A71 2.10194 0.00000 0.00000 -0.00000 -0.00000 2.10194 A72 2.07174 0.00000 -0.00000 -0.00000 -0.00000 2.07174 A73 2.07411 -0.00000 -0.00000 0.00000 0.00000 2.07411 A74 2.13734 0.00000 0.00000 0.00000 0.00000 2.13734 A75 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 A76 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A77 2.12621 -0.00000 -0.00000 -0.00000 -0.00000 2.12621 A78 2.07805 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A79 2.12719 0.00000 0.00000 -0.00000 -0.00000 2.12718 A80 2.07795 0.00000 0.00000 0.00000 0.00000 2.07795 A81 2.07980 -0.00000 -0.00000 0.00000 0.00000 2.07980 A82 2.05327 0.00000 -0.00000 -0.00000 -0.00000 2.05327 A83 2.15009 -0.00000 0.00000 -0.00000 -0.00000 2.15009 A84 3.13950 -0.00000 -0.00000 0.00003 0.00003 3.13953 A85 3.14453 -0.00000 -0.00000 -0.00012 -0.00012 3.14441 D1 -0.00088 0.00000 -0.00000 0.00001 0.00001 -0.00087 D2 3.12333 0.00000 0.00000 0.00001 0.00001 3.12334 D3 0.00786 -0.00000 0.00000 0.00000 0.00000 0.00786 D4 -3.11157 -0.00000 -0.00000 0.00003 0.00003 -3.11155 D5 1.15829 -0.00000 0.00000 -0.00001 -0.00001 1.15828 D6 -0.96100 0.00000 0.00000 -0.00001 -0.00001 -0.96101 D7 -3.05786 -0.00000 0.00000 -0.00002 -0.00002 -3.05787 D8 0.00897 0.00000 0.00000 0.00001 0.00001 0.00898 D9 3.07335 0.00000 -0.00000 0.00002 0.00002 3.07336 D10 -0.01112 0.00000 -0.00000 -0.00002 -0.00002 -0.01114 D11 3.13155 -0.00000 0.00000 0.00002 0.00002 3.13156 D12 -3.06601 0.00000 0.00000 -0.00004 -0.00004 -3.06604 D13 0.07666 -0.00000 0.00000 0.00000 0.00000 0.07666 D14 -1.59052 0.00000 0.00000 0.00004 0.00004 -1.59048 D15 2.55319 -0.00000 0.00000 0.00008 0.00008 2.55327 D16 0.50264 0.00000 0.00000 0.00009 0.00009 0.50273 D17 1.45624 0.00000 -0.00000 0.00006 0.00006 1.45629 D18 -0.68323 -0.00000 -0.00000 0.00010 0.00010 -0.68314 D19 -2.73379 0.00000 0.00000 0.00010 0.00010 -2.73368 D20 -0.00429 -0.00000 -0.00000 0.00001 0.00001 -0.00428 D21 3.13073 0.00000 0.00000 0.00001 0.00001 3.13074 D22 -0.00208 0.00000 0.00000 -0.00002 -0.00002 -0.00210 D23 -3.13699 0.00000 -0.00000 -0.00002 -0.00002 -3.13701 D24 0.00781 -0.00000 -0.00000 0.00003 0.00003 0.00783 D25 -3.13491 -0.00000 -0.00000 -0.00001 -0.00001 -3.13492 D26 -0.00636 -0.00000 0.00000 -0.00002 -0.00002 -0.00638 D27 -3.13030 -0.00000 -0.00000 -0.00002 -0.00002 -3.13032 D28 0.01277 -0.00000 -0.00000 0.00003 0.00003 0.01280 D29 -3.13989 -0.00000 -0.00000 0.00000 0.00000 -3.13989 D30 0.88829 -0.00000 0.00000 0.00002 0.00002 0.88831 D31 3.01117 -0.00000 0.00000 0.00001 0.00001 3.01119 D32 -1.15368 -0.00000 0.00000 0.00001 0.00001 -1.15367 D33 3.01985 0.00000 0.00000 -0.00003 -0.00003 3.01982 D34 -1.14046 -0.00000 0.00000 -0.00003 -0.00003 -1.14048 D35 0.97788 0.00000 0.00000 -0.00003 -0.00003 0.97784 D36 -1.16693 -0.00000 0.00000 -0.00002 -0.00002 -1.16695 D37 0.95596 -0.00000 0.00000 -0.00003 -0.00003 0.95593 D38 3.07429 0.00000 0.00000 -0.00003 -0.00003 3.07426 D39 -1.01743 0.00000 -0.00000 0.00001 0.00001 -1.01742 D40 1.10609 0.00000 -0.00000 -0.00000 -0.00000 1.10609 D41 -3.10976 -0.00000 -0.00000 -0.00001 -0.00001 -3.10977 D42 -3.13592 0.00000 -0.00000 -0.00000 -0.00000 -3.13592 D43 -1.01240 0.00000 -0.00000 -0.00001 -0.00001 -1.01241 D44 1.05493 -0.00000 -0.00000 -0.00002 -0.00002 1.05492 D45 1.04181 -0.00000 -0.00000 0.00001 0.00001 1.04182 D46 -3.11785 0.00000 -0.00000 0.00000 0.00000 -3.11785 D47 -1.05052 -0.00000 -0.00000 -0.00000 -0.00000 -1.05052 D48 -0.03146 -0.00000 -0.00000 0.00001 0.00001 -0.03145 D49 -3.13954 -0.00000 0.00000 0.00001 0.00001 -3.13954 D50 2.04319 0.00000 0.00000 0.00002 0.00002 2.04321 D51 -1.06490 0.00000 0.00000 0.00002 0.00002 -1.06488 D52 -2.12678 -0.00000 -0.00000 0.00001 0.00001 -2.12677 D53 1.04832 -0.00000 0.00000 0.00001 0.00001 1.04833 D54 0.99091 -0.00000 0.00000 -0.00007 -0.00007 0.99084 D55 3.08910 -0.00000 0.00000 -0.00006 -0.00006 3.08904 D56 -1.09655 -0.00000 0.00000 -0.00008 -0.00008 -1.09664 D57 -1.14297 0.00000 0.00000 -0.00007 -0.00007 -1.14304 D58 0.95522 0.00000 0.00000 -0.00007 -0.00007 0.95516 D59 3.05275 0.00000 0.00000 -0.00009 -0.00009 3.05267 D60 3.06954 0.00000 0.00000 -0.00006 -0.00006 3.06948 D61 -1.11545 -0.00000 0.00000 -0.00005 -0.00005 -1.11550 D62 0.98208 -0.00000 0.00000 -0.00007 -0.00007 0.98201 D63 2.39218 -0.00000 -0.00000 -0.00001 -0.00001 2.39217 D64 -0.76858 -0.00000 -0.00000 -0.00002 -0.00002 -0.76859 D65 -1.75110 -0.00000 -0.00000 0.00000 0.00000 -1.75110 D66 1.37133 0.00000 0.00000 -0.00001 -0.00001 1.37132 D67 0.32928 0.00000 -0.00000 -0.00001 -0.00001 0.32927 D68 -2.83148 0.00000 -0.00000 -0.00001 -0.00001 -2.83150 D69 -0.01316 0.00000 0.00000 -0.00002 -0.00002 -0.01317 D70 3.14046 0.00000 0.00000 0.00001 0.00001 3.14047 D71 3.10428 0.00000 0.00000 -0.00004 -0.00004 3.10423 D72 -0.02529 0.00000 0.00000 -0.00002 -0.00002 -0.02531 D73 2.85367 0.00000 0.00000 0.00005 0.00005 2.85372 D74 -0.28888 0.00000 -0.00000 0.00003 0.00003 -0.28886 D75 -0.30052 0.00000 0.00000 0.00002 0.00002 -0.30050 D76 2.84011 0.00000 -0.00000 -0.00000 -0.00000 2.84011 D77 3.12811 -0.00000 -0.00000 -0.00002 -0.00002 3.12809 D78 -0.03433 -0.00000 -0.00000 -0.00003 -0.00003 -0.03436 D79 -0.01253 -0.00000 0.00000 0.00001 0.00001 -0.01252 D80 3.10822 -0.00000 0.00000 -0.00001 -0.00001 3.10821 D81 -3.13129 0.00000 0.00000 -0.00000 -0.00000 -3.13129 D82 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D83 0.00936 0.00000 0.00000 -0.00003 -0.00003 0.00934 D84 -3.13739 0.00000 -0.00000 -0.00002 -0.00002 -3.13741 D85 0.00666 0.00000 -0.00000 0.00001 0.00001 0.00667 D86 3.13845 0.00000 -0.00000 -0.00001 -0.00001 3.13844 D87 -3.11430 0.00000 -0.00000 0.00003 0.00003 -3.11427 D88 0.01750 -0.00000 -0.00000 0.00001 0.00001 0.01750 D89 3.14112 -0.00000 0.00000 -0.00001 -0.00001 3.14111 D90 0.00251 0.00000 0.00000 -0.00000 -0.00000 0.00250 D91 0.00926 -0.00000 -0.00000 0.00001 0.00001 0.00927 D92 -3.12936 0.00000 0.00000 0.00002 0.00002 -3.12934 D93 3.13895 0.00000 0.00000 -0.00001 -0.00001 3.13894 D94 -0.00106 0.00000 0.00000 0.00001 0.00001 -0.00105 D95 -0.00562 -0.00000 0.00000 -0.00001 -0.00001 -0.00564 D96 3.13755 -0.00000 -0.00000 0.00001 0.00001 3.13756 D97 -0.00038 0.00000 -0.00000 0.00003 0.00003 -0.00035 D98 -3.13678 0.00000 0.00000 0.00002 0.00002 -3.13675 D99 3.13962 -0.00000 -0.00000 0.00001 0.00001 3.13963 D100 0.00323 -0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.11103 -0.00000 0.00000 -0.00003 -0.00003 -3.11107 D102 0.01924 -0.00000 0.00000 -0.00001 -0.00001 0.01923 D103 -0.00132 -0.00000 0.00000 -0.00003 -0.00003 -0.00136 D104 3.12895 -0.00000 0.00000 -0.00001 -0.00001 3.12894 D105 -0.02425 0.00000 0.00000 0.00001 0.00001 -0.02423 D106 3.10847 0.00000 -0.00000 0.00001 0.00001 3.10848 D107 -3.13342 0.00000 0.00000 0.00001 0.00001 -3.13341 D108 -0.00070 0.00000 -0.00000 0.00001 0.00001 -0.00069 D109 -3.14079 0.00000 -0.00000 0.00002 0.00002 -3.14077 D110 0.00246 0.00000 0.00000 0.00003 0.00003 0.00249 D111 0.01220 0.00000 0.00000 -0.00000 -0.00000 0.01220 D112 -3.12774 -0.00000 0.00000 0.00001 0.00001 -3.12773 D113 -3.14142 -0.00000 0.00000 0.00001 0.00001 -3.14141 D114 -0.00177 0.00000 -0.00000 -0.00004 -0.00004 -0.00181 D115 -0.00148 -0.00000 -0.00000 0.00000 0.00000 -0.00148 D116 3.13816 0.00000 -0.00000 -0.00005 -0.00005 3.13812 D117 -0.00055 -0.00000 0.00000 -0.00002 -0.00002 -0.00057 D118 3.14123 0.00000 -0.00000 -0.00004 -0.00004 3.14119 D119 -3.14016 -0.00000 0.00000 0.00002 0.00002 -3.14013 D120 0.00162 -0.00000 0.00000 0.00001 0.00001 0.00163 D121 3.13450 -0.00000 -0.00000 0.00002 0.00002 3.13452 D122 0.00165 -0.00000 0.00000 0.00002 0.00002 0.00167 D123 -0.00727 -0.00000 -0.00000 0.00003 0.00003 -0.00724 D124 -3.14011 -0.00000 0.00000 0.00003 0.00003 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.142930D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003745 7.875873 6.630643 2 9 0 -2.037046 10.798609 2.859699 3 9 0 2.342602 9.517350 -0.057262 4 8 0 1.068594 8.394154 4.422551 5 7 0 1.132125 11.116315 5.112662 6 7 0 2.111221 10.810135 5.992673 7 7 0 2.805758 12.410558 4.557040 8 7 0 -0.505507 7.375315 6.474934 9 7 0 3.789770 4.383142 12.018232 10 6 0 3.087537 11.612289 5.620253 11 6 0 1.571171 12.065157 4.263136 12 6 0 -0.112792 10.386895 5.120400 13 6 0 -0.073814 9.166315 4.164559 14 6 0 -1.363108 8.304707 4.346916 15 6 0 -1.346709 7.084810 3.417778 16 6 0 -1.492446 7.846118 5.774252 17 6 0 -2.215756 7.205951 8.006278 18 6 0 -0.890208 7.012856 7.750489 19 6 0 3.003093 4.832145 11.299013 20 6 0 0.112355 6.461144 8.677356 21 6 0 -0.129552 6.399299 10.052932 22 6 0 0.812046 5.864654 10.914080 23 6 0 2.024140 5.386680 10.408780 24 6 0 2.280235 5.453794 9.037445 25 6 0 1.330424 5.987082 8.183007 26 6 0 0.038945 9.658075 2.727424 27 6 0 1.155327 9.346504 1.957414 28 6 0 1.257523 9.832266 0.665277 29 6 0 0.283515 10.631366 0.093064 30 6 0 -0.835452 10.950591 0.851886 31 6 0 -0.934466 10.461570 2.140395 32 1 0 4.036712 11.628352 6.136236 33 1 0 0.961850 12.462415 3.463992 34 1 0 0.964672 8.014310 5.313074 35 1 0 -2.224785 8.931021 4.106043 36 1 0 -2.763715 6.974755 8.906731 37 1 0 -1.055245 6.790086 10.460466 38 1 0 0.619981 5.822086 11.979945 39 1 0 3.222465 5.085998 8.647924 40 1 0 1.524369 6.036302 7.118719 41 1 0 1.942352 8.734930 2.376418 42 1 0 0.407627 10.991342 -0.920775 43 1 0 -1.632745 11.571888 0.462192 44 1 0 -0.928365 11.056387 4.845442 45 1 0 -0.262027 10.050281 6.145756 46 1 0 -0.449000 6.493710 3.603821 47 1 0 -2.225222 6.458704 3.588243 48 1 0 -1.344062 7.398720 2.372430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867947 0.000000 3 F 8.718139 5.415866 0.000000 4 O 4.661355 4.227164 4.790969 0.000000 5 N 5.469018 3.901336 5.545273 2.808995 0.000000 6 N 5.931254 5.198440 6.190844 3.064200 1.351589 7 N 7.655947 5.378856 5.465981 4.378051 2.187425 8 N 2.552645 5.209077 7.441077 2.779947 4.304963 9 N 9.347574 12.609073 13.201210 9.010404 10.004279 10 C 7.217022 5.877421 6.097366 3.983342 2.080210 11 C 6.639658 4.073452 5.074669 3.708674 1.347129 12 C 4.116270 2.997171 5.795969 2.419439 1.442890 13 C 4.041201 2.867285 4.877096 1.402814 2.481066 14 C 2.844468 2.980864 5.882140 2.434522 3.836365 15 C 3.700547 3.818419 5.621758 2.925344 5.026955 16 C 1.737330 4.184305 7.176849 2.947264 4.245028 17 C 1.721074 6.279045 9.546825 5.004187 5.905275 18 C 2.542812 6.290229 8.813882 4.101227 5.280751 19 C 8.193904 11.498857 12.302536 7.982226 9.014558 20 C 3.987553 7.568267 9.518821 4.770146 5.951268 21 C 4.706731 8.644944 10.865073 6.092306 6.946102 22 C 6.078906 9.865815 11.664268 6.971667 7.831913 23 C 6.763877 10.137595 11.256194 6.767046 7.853234 24 C 6.291232 9.239616 9.961430 5.604555 6.984714 25 C 4.976182 7.926428 9.021604 4.472537 5.981252 26 C 5.260164 2.372352 3.616783 2.351835 3.001810 27 C 6.426485 3.621322 2.344724 2.644125 3.617784 28 C 7.587587 4.074738 1.341131 4.027526 4.630738 29 C 7.819128 3.614865 2.345947 4.936185 5.113871 30 C 6.895609 2.344833 3.602881 4.786482 4.696066 31 C 5.579433 1.358925 4.057144 3.673513 3.678839 32 H 7.993345 6.950878 6.759124 4.712375 3.121940 33 H 6.840321 3.482355 4.793653 4.181026 2.135202 34 H 4.183717 4.773016 5.744417 0.973711 3.112979 35 H 2.844947 2.253110 6.207891 3.351828 4.130089 36 H 2.459716 7.191418 10.625085 6.067055 6.835572 37 H 4.432057 8.648922 11.384460 6.598496 7.218023 38 H 6.779710 10.724013 12.708924 7.995685 8.686238 39 H 7.114669 9.685036 9.807716 5.782459 7.296048 40 H 4.911828 7.314540 8.017599 3.610612 5.475824 41 H 6.580295 4.508652 2.587504 2.250831 3.716785 42 H 8.852543 4.506169 2.581169 5.977741 6.078065 43 H 7.320516 2.551364 4.504924 5.751493 5.429449 44 H 4.196405 2.288842 6.091336 3.354723 2.078609 45 H 3.532731 3.809049 6.748743 2.735461 2.036510 46 H 4.195086 4.648415 5.508082 2.566145 5.113221 47 H 3.445383 4.404653 6.596214 3.910405 5.940453 48 H 4.595062 3.503842 4.897294 3.318855 5.240314 6 7 8 9 10 6 N 0.000000 7 N 2.259376 0.000000 8 N 4.344863 6.324276 0.000000 9 N 8.968340 11.003503 7.624346 0.000000 10 C 1.317323 1.359065 5.620711 9.679247 0.000000 11 C 2.204094 1.315251 5.585631 11.138988 2.084759 12 C 2.426154 3.595903 3.325448 9.942591 3.463170 13 C 3.289152 4.355582 2.954974 9.974277 4.253936 14 C 4.588752 5.855050 2.475422 10.038920 5.689440 15 C 5.697842 6.848685 3.184057 10.375463 6.709061 16 C 4.671136 6.386726 1.298715 8.881514 5.931610 17 C 5.980592 8.012539 2.301880 7.754377 7.296152 18 C 5.149545 7.279661 1.380728 6.857931 6.443224 19 C 8.042950 10.145220 6.484576 1.156607 8.844535 20 C 5.487869 7.721849 2.463356 5.385436 6.688189 21 C 6.400175 8.657720 3.727736 4.825803 7.561320 22 C 7.096893 9.340006 4.870735 3.504407 8.138659 23 C 6.994530 9.175438 5.082216 2.591307 7.925844 24 C 6.163570 8.291368 4.244886 3.508573 7.089146 25 C 5.354349 7.522320 2.866242 4.830109 6.426360 26 C 4.035272 4.310326 4.421680 11.323105 4.634795 27 C 4.397643 4.344008 5.201149 11.523685 4.720552 28 C 5.483263 4.918378 6.549580 12.845031 5.573977 29 C 6.178823 5.427183 7.207822 13.912000 6.274916 30 C 5.927082 5.396117 6.671592 13.755412 6.210073 31 C 4.923185 4.860864 5.338278 12.523472 5.441514 32 H 2.097047 2.149641 6.231757 9.335519 1.080477 33 H 3.231920 2.144164 6.090771 12.101520 3.144952 34 H 3.097267 4.825783 1.979813 8.131771 4.188838 35 H 5.088358 6.133265 3.314783 10.929813 6.140260 36 H 6.853238 8.915536 3.342692 7.703640 8.157499 37 H 6.793267 9.019284 4.065608 5.629759 7.990240 38 H 7.934220 10.162928 5.829612 3.481320 8.947678 39 H 6.407103 8.399890 4.884734 3.489243 7.195656 40 H 4.939824 6.988226 2.515513 5.645371 5.981682 41 H 4.172804 4.360140 4.963709 10.738510 4.484764 42 H 7.122558 6.145865 8.282872 14.917275 7.095952 43 H 6.721887 6.096839 7.418555 14.650044 6.992016 44 H 3.258199 3.982541 4.047758 10.873909 4.127569 45 H 2.496621 4.184045 2.706120 9.111504 3.733041 46 H 5.558135 6.819910 3.003949 9.655257 6.540102 47 H 6.597043 7.853273 3.482899 10.561856 7.675540 48 H 6.056640 6.863822 4.187393 11.335406 6.923986 11 12 13 14 15 11 C 0.000000 12 C 2.527291 0.000000 13 C 3.334514 1.550796 0.000000 14 C 4.770535 2.548936 1.561378 0.000000 15 C 5.833740 3.914746 2.551589 1.533530 0.000000 16 C 5.428583 2.964205 2.519235 1.504766 2.480685 17 C 7.208593 4.782170 4.815573 3.914743 4.671643 18 C 6.614058 4.348089 4.261780 3.671080 4.357287 19 C 10.191685 8.873514 8.896787 8.913701 9.279501 20 C 7.281377 5.302278 5.264783 4.932386 5.493723 21 C 8.277448 6.342797 6.506337 6.140917 6.780609 22 C 9.124559 7.407612 7.565828 7.335721 7.895793 23 C 9.087144 7.585222 7.594560 7.532233 7.944833 24 C 8.185776 6.738346 6.562726 6.588074 6.884445 25 C 7.236460 5.551647 5.312940 5.228968 5.574895 26 C 3.240397 2.506100 1.523122 2.533793 3.003052 27 C 3.588921 3.563007 2.532735 3.624579 3.675338 28 C 4.246030 4.693985 3.802753 4.770284 4.680470 29 C 4.593835 5.048855 4.341789 5.120543 5.127320 30 C 4.320963 4.365800 3.838950 4.415241 4.667917 31 C 3.654551 3.092112 2.552577 3.115209 3.633753 32 H 3.127010 4.448766 5.181270 6.588348 7.550828 33 H 1.080609 2.864668 3.525290 4.844741 5.852368 34 H 4.228425 2.612893 1.929937 2.536997 3.130272 35 H 4.925116 2.758442 2.164593 1.092143 2.157133 36 H 8.140418 5.745119 5.875942 4.952009 5.669976 37 H 8.551687 6.507039 6.800596 6.305898 7.054875 38 H 9.971451 8.272109 8.529095 8.267961 8.875417 39 H 8.406057 7.187967 6.900362 7.063019 7.226827 40 H 6.671105 5.059766 4.591103 4.600660 4.799939 41 H 3.845503 3.805528 2.729188 3.872211 3.824297 42 H 5.420318 6.093602 5.424309 6.172687 6.096042 43 H 4.995555 5.041167 4.682368 5.083134 5.380629 44 H 2.757604 1.090404 2.183170 2.830066 4.241068 45 H 3.311284 1.089465 2.177604 2.737742 4.172819 46 H 5.962953 4.191651 2.756448 2.160438 1.090822 47 H 6.804441 4.715990 3.505974 2.174064 1.092178 48 H 5.817989 4.242235 2.819512 2.172503 1.091466 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227673 1.363741 0.000000 19 C 7.734138 6.611614 5.701344 0.000000 20 C 3.594656 2.534795 1.472618 4.228840 0.000000 21 C 4.717824 3.031786 2.501259 3.717816 1.398053 22 C 5.971157 4.407037 3.771518 2.452537 2.418326 23 C 6.316174 5.201776 4.266660 1.434703 2.794141 24 C 5.532157 4.934297 3.760138 2.454315 2.417461 25 C 4.150507 3.753967 2.484048 3.720375 1.397429 26 C 3.861542 6.242026 5.752537 10.273651 6.754809 27 C 4.881610 7.248098 6.571898 10.538461 7.387200 28 C 6.132597 8.535309 7.922250 11.879587 8.767513 29 C 6.571723 8.977683 8.550286 12.907376 9.545162 30 C 5.856542 8.192246 7.943518 12.700877 9.071464 31 C 4.511856 6.830033 6.585495 11.448803 7.735057 32 H 6.708793 7.883403 6.941408 8.597154 6.968350 33 H 5.715861 7.639369 7.176480 11.125432 7.994752 34 H 2.505674 4.245223 3.222496 7.079039 3.802258 35 H 2.120438 4.264714 4.329254 9.791339 5.697317 36 H 3.491106 1.079132 2.201903 6.600748 2.930561 37 H 4.823582 2.746410 2.724122 4.583318 2.156612 38 H 6.860734 5.074102 4.646171 2.668871 3.401936 39 H 6.173057 5.871980 4.629498 2.672235 3.400687 40 H 3.766191 4.018006 2.680107 4.594723 2.145606 41 H 4.912545 7.164005 6.314236 9.796408 6.944121 42 H 7.637152 10.045078 9.628268 13.928222 10.617627 43 H 6.489917 8.735819 8.628754 13.577622 9.831277 44 H 3.389203 5.145300 4.979045 9.790104 6.073131 45 H 2.551525 3.920308 3.492238 8.027828 4.408068 46 H 2.761985 4.796910 4.202265 8.596146 5.104600 47 H 2.690821 4.480793 4.406091 9.457111 5.600299 48 H 3.434323 5.704144 5.410951 10.255191 6.538524 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406328 1.397483 0.000000 24 C 2.780695 2.417880 1.396656 0.000000 25 C 2.407918 2.782528 2.407444 1.384413 0.000000 26 C 8.019419 9.055886 9.010496 7.906689 6.701306 27 C 8.710588 9.615768 9.373401 8.157540 7.076326 28 C 10.091447 10.999017 10.737169 9.503166 8.444349 29 C 10.829588 11.836185 11.702585 10.525972 9.386830 30 C 10.289403 11.394243 11.422285 10.340487 9.114427 31 C 8.930743 10.057808 10.142685 9.109414 7.852639 32 H 7.748629 8.151471 7.827103 7.044671 6.583099 33 H 9.020347 9.952724 9.971186 9.051093 8.020903 34 H 5.125606 6.001299 5.830363 4.707216 3.532696 35 H 6.794491 8.060665 8.386907 7.530275 6.158565 36 H 2.929802 4.248275 5.263239 5.269899 4.273318 37 H 1.084300 2.132831 3.384499 3.864724 3.394562 38 H 2.146707 1.083867 2.151696 3.398585 3.866353 39 H 3.864560 3.398807 2.151048 1.083881 2.146606 40 H 3.387747 3.865441 3.390617 2.142933 1.082935 41 H 8.287149 9.077872 8.702662 7.432988 6.453031 42 H 11.907882 12.903886 12.743004 11.547175 10.429430 43 H 10.999889 12.156952 12.270461 11.237324 9.979049 44 H 7.031680 8.173830 8.474290 7.697860 6.476058 45 H 5.349135 6.435062 6.719309 5.996053 4.816210 46 H 6.457708 7.444853 7.324576 6.168827 4.938823 47 H 6.796144 7.952722 8.107160 7.141624 5.828972 48 H 7.839897 8.942145 8.942931 7.832030 6.550451 26 27 28 29 30 26 C 0.000000 27 C 1.391511 0.000000 28 C 2.401609 1.384206 0.000000 29 C 2.819036 2.426257 1.383719 0.000000 30 C 2.439839 2.785406 2.380339 1.389173 0.000000 31 C 1.392026 2.375729 2.716029 2.388278 1.381738 32 H 5.611072 5.565228 6.393842 7.183342 7.219536 33 H 3.042796 3.466426 3.852001 3.895643 3.512692 34 H 3.200706 3.615460 4.999275 5.878900 5.635991 35 H 2.748394 4.026709 4.977708 5.028592 4.074119 36 H 7.296502 8.323286 9.605066 10.016843 9.187274 37 H 8.320009 9.150071 10.514252 11.136909 10.472962 38 H 10.033023 10.637633 12.021219 12.827327 12.339106 39 H 8.129637 8.196822 9.492666 10.610097 10.565905 40 H 5.882788 6.142695 7.491826 8.486115 8.306153 41 H 2.144379 1.081201 2.145027 3.400281 3.866464 42 H 3.901651 3.398310 2.140406 1.082984 2.165463 43 H 3.404189 3.867992 3.379523 2.166308 1.083304 44 H 2.716057 3.950466 4.873434 4.922845 3.996038 45 H 3.453896 4.477321 5.691416 6.104945 5.400411 46 H 3.319543 3.663735 4.763740 5.475599 5.252264 47 H 4.012909 4.735727 5.661640 5.993426 5.440236 48 H 2.672717 3.195786 3.950287 4.277209 3.896990 31 32 33 34 35 31 C 0.000000 32 H 6.483883 0.000000 33 H 3.057990 4.158284 0.000000 34 H 4.434152 4.814179 4.817131 0.000000 35 H 2.805579 7.113622 4.799751 3.531278 0.000000 36 H 7.828623 8.693527 8.580073 5.281658 5.211912 37 H 9.094942 8.248382 9.230094 5.663429 6.806623 38 H 10.988988 8.918279 10.804272 7.026508 8.930649 39 H 9.408761 7.055066 9.294893 4.979343 8.067553 40 H 7.100181 6.208716 7.414066 2.736079 5.613534 41 H 3.363491 5.185988 4.004790 3.177909 4.516092 42 H 3.384174 7.960995 4.658047 6.930649 6.036838 43 H 2.129968 8.021266 4.066419 6.552404 4.538980 44 H 2.769680 5.161907 2.730977 3.613378 2.597036 45 H 4.082187 4.579252 3.808953 2.518596 3.043943 46 H 4.256901 7.273189 6.134777 2.689283 3.057143 47 H 4.448062 8.510544 6.798339 3.945933 2.525960 48 H 3.098816 7.810810 5.670074 3.789010 2.475689 36 37 38 39 40 36 H 0.000000 37 H 2.316692 0.000000 38 H 4.714095 2.460127 0.000000 39 H 6.282415 4.948538 4.291516 0.000000 40 H 4.739762 4.288341 4.949275 2.474889 0.000000 41 H 8.239555 8.838543 10.122305 7.367848 5.472360 42 H 11.080173 12.219787 13.899455 11.591220 9.509626 43 H 9.681062 11.097955 13.068803 11.517206 9.215173 44 H 6.043367 7.053078 8.983118 8.205717 6.031993 45 H 4.831178 5.465784 7.259017 6.560993 4.499988 46 H 5.806046 6.889772 8.470729 6.395646 4.056835 47 H 5.370531 6.978976 8.883756 7.560555 5.167409 48 H 6.700168 8.116044 9.932148 8.098375 5.710633 41 42 43 44 45 41 H 0.000000 42 H 4.279983 0.000000 43 H 4.949132 2.532341 0.000000 44 H 4.441426 5.919321 4.469315 0.000000 45 H 4.560411 7.160299 6.041279 1.773998 0.000000 46 H 3.499736 6.436961 6.087608 4.752834 4.375567 47 H 4.900858 6.914329 6.022282 4.939745 4.826431 48 H 3.547674 5.178856 4.598660 4.434763 4.737042 46 47 48 46 H 0.000000 47 H 1.776636 0.000000 48 H 1.771017 1.771518 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338052 0.0735396 0.0655829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1351506417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0940441371 Hartrees. 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-44707.chk" B after Tr= -0.000014 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827039 A.U. after 4 cycles NFock= 4 Conv=0.10D-07 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000009012 0.000001606 0.000001569 2 9 0.000000923 -0.000001009 -0.000000833 3 9 -0.000001748 0.000001303 0.000001472 4 8 0.000005496 -0.000001970 0.000001266 5 7 -0.000005812 -0.000001741 -0.000005386 6 7 0.000005691 0.000004092 -0.000001990 7 7 0.000002689 -0.000000927 -0.000003939 8 7 0.000000206 0.000005074 -0.000001969 9 7 -0.000002688 -0.000003886 0.000000813 10 6 -0.000008538 -0.000003276 0.000002717 11 6 0.000003218 0.000001928 0.000007924 12 6 0.000003003 0.000004695 -0.000004263 13 6 -0.000002682 -0.000000365 0.000003346 14 6 0.000001505 0.000001771 0.000005606 15 6 -0.000005237 -0.000003065 -0.000003110 16 6 0.000010005 -0.000000573 -0.000001694 17 6 -0.000003135 0.000000810 -0.000002650 18 6 -0.000000316 -0.000003980 0.000000983 19 6 0.000007874 0.000006240 -0.000001654 20 6 -0.000000167 -0.000002399 -0.000000814 21 6 -0.000000112 0.000001512 0.000004692 22 6 -0.000000669 0.000001467 -0.000000399 23 6 -0.000004106 -0.000001803 -0.000001197 24 6 0.000001685 -0.000003880 0.000002958 25 6 0.000003909 0.000000528 -0.000003001 26 6 -0.000003677 0.000001191 -0.000000551 27 6 0.000000038 -0.000002476 -0.000001003 28 6 0.000000170 0.000002616 -0.000003453 29 6 0.000002445 0.000001460 0.000002875 30 6 0.000001903 -0.000000635 -0.000000253 31 6 0.000001963 -0.000001787 -0.000000593 32 1 0.000000521 0.000000964 0.000000923 33 1 -0.000000873 -0.000001260 0.000000462 34 1 -0.000000848 0.000000937 -0.000001959 35 1 -0.000001646 0.000000305 -0.000001575 36 1 0.000000673 0.000000405 0.000000042 37 1 -0.000000965 -0.000000740 -0.000000763 38 1 -0.000000834 -0.000000708 0.000000260 39 1 -0.000000855 0.000000667 0.000000326 40 1 -0.000000242 0.000000552 0.000001997 41 1 -0.000000277 0.000000307 0.000000185 42 1 -0.000000210 -0.000001305 0.000000356 43 1 -0.000000255 -0.000001079 -0.000000280 44 1 -0.000002720 0.000001505 0.000001759 45 1 -0.000000236 -0.000003473 0.000004719 46 1 0.000001515 0.000000867 0.000002839 47 1 0.000002291 -0.000000942 -0.000002856 48 1 0.000000138 0.000000474 -0.000003902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010005 RMS 0.000002861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008060 RMS 0.000001751 Search for a local minimum. Step number 284 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 DE= 2.52D-09 DEPred=-1.14D-11 R=-2.21D+02 Trust test=-2.21D+02 RLast= 3.89D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 1 1 -1 1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00144 0.00183 0.00263 0.00307 0.00382 Eigenvalues --- 0.00482 0.00691 0.00794 0.01018 0.01094 Eigenvalues --- 0.01446 0.01495 0.01521 0.01650 0.01673 Eigenvalues --- 0.01746 0.01831 0.01900 0.02007 0.02062 Eigenvalues --- 0.02113 0.02120 0.02180 0.02218 0.02269 Eigenvalues --- 0.02352 0.02400 0.02522 0.02568 0.02711 Eigenvalues --- 0.03296 0.03398 0.03513 0.03896 0.04165 Eigenvalues --- 0.04210 0.04462 0.04682 0.05155 0.05325 Eigenvalues --- 0.05405 0.05532 0.05693 0.06135 0.06321 Eigenvalues --- 0.06977 0.07225 0.07933 0.08283 0.10096 Eigenvalues --- 0.10997 0.11349 0.12515 0.12786 0.13181 Eigenvalues --- 0.13707 0.14251 0.14463 0.14938 0.14963 Eigenvalues --- 0.15055 0.15417 0.15486 0.15653 0.15930 Eigenvalues --- 0.16334 0.16707 0.17336 0.18377 0.18866 Eigenvalues --- 0.19218 0.19742 0.20356 0.20920 0.21430 Eigenvalues --- 0.21987 0.22083 0.22336 0.22592 0.22791 Eigenvalues --- 0.23174 0.23831 0.24492 0.24782 0.25289 Eigenvalues --- 0.26206 0.26683 0.27717 0.28584 0.29225 Eigenvalues --- 0.29937 0.30260 0.31129 0.31690 0.32073 Eigenvalues --- 0.33023 0.33414 0.33950 0.34444 0.34859 Eigenvalues --- 0.34982 0.35157 0.35199 0.35470 0.35545 Eigenvalues --- 0.35557 0.35638 0.36208 0.36304 0.36388 Eigenvalues --- 0.37013 0.37204 0.37521 0.38224 0.38909 Eigenvalues --- 0.39463 0.40176 0.41126 0.41657 0.42823 Eigenvalues --- 0.43108 0.43722 0.44499 0.45511 0.45986 Eigenvalues --- 0.46990 0.47541 0.48230 0.49028 0.49633 Eigenvalues --- 0.50078 0.51017 0.52006 0.53193 0.55878 Eigenvalues --- 0.59659 0.64124 1.24292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 284 283 282 281 280 279 278 277 276 275 RFO step: Lambda=-3.35652700D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.01787 0.98213 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28308 0.00001 0.00004 0.00000 0.00004 3.28311 R2 3.25236 0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56800 -0.00000 -0.00000 0.00000 -0.00000 2.56799 R4 2.53437 -0.00000 -0.00001 -0.00000 -0.00001 2.53436 R5 2.65094 0.00000 0.00001 0.00000 0.00001 2.65095 R6 1.84005 -0.00000 -0.00000 -0.00000 -0.00000 1.84004 R7 2.55413 0.00000 0.00001 0.00000 0.00001 2.55414 R8 2.54571 -0.00000 -0.00000 0.00000 -0.00000 2.54570 R9 2.72667 -0.00000 -0.00001 -0.00000 -0.00001 2.72666 R10 2.48938 -0.00001 -0.00002 -0.00000 -0.00002 2.48936 R11 2.56826 -0.00000 0.00001 -0.00000 0.00001 2.56826 R12 2.48546 -0.00000 -0.00000 -0.00000 -0.00000 2.48546 R13 2.45422 -0.00000 -0.00001 -0.00000 -0.00001 2.45421 R14 2.60920 0.00000 0.00001 0.00000 0.00001 2.60921 R15 2.18567 0.00000 0.00000 -0.00000 0.00000 2.18567 R16 2.04180 0.00000 0.00000 -0.00000 0.00000 2.04181 R17 2.04206 -0.00000 -0.00000 0.00000 -0.00000 2.04206 R18 2.93058 0.00000 0.00001 0.00000 0.00001 2.93059 R19 2.06057 0.00000 0.00001 0.00000 0.00001 2.06057 R20 2.05879 0.00001 0.00001 0.00000 0.00001 2.05881 R21 2.95058 -0.00000 -0.00000 -0.00000 -0.00000 2.95057 R22 2.87828 0.00000 0.00000 -0.00000 0.00000 2.87829 R23 2.89795 0.00001 0.00002 0.00000 0.00002 2.89797 R24 2.84360 -0.00000 -0.00001 0.00000 -0.00001 2.84359 R25 2.06385 0.00000 0.00000 0.00000 0.00000 2.06386 R26 2.06135 0.00000 0.00000 -0.00000 0.00000 2.06136 R27 2.06392 -0.00000 -0.00001 -0.00000 -0.00001 2.06391 R28 2.06257 0.00000 0.00001 0.00000 0.00001 2.06258 R29 2.57710 0.00000 0.00000 0.00000 0.00000 2.57710 R30 2.03926 -0.00000 0.00000 0.00000 0.00000 2.03926 R31 2.78284 0.00001 0.00001 0.00000 0.00001 2.78286 R32 2.71120 0.00000 0.00001 0.00000 0.00001 2.71120 R33 2.64194 0.00000 0.00001 0.00000 0.00001 2.64195 R34 2.64076 0.00000 0.00001 0.00000 0.00001 2.64076 R35 2.61441 0.00000 0.00000 -0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64086 0.00000 0.00000 -0.00000 0.00000 2.64086 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63930 -0.00000 -0.00001 0.00000 -0.00001 2.63929 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61617 R41 2.04824 -0.00000 -0.00000 0.00000 -0.00000 2.04824 R42 2.04645 -0.00000 -0.00001 -0.00000 -0.00001 2.04644 R43 2.62957 0.00000 0.00000 -0.00000 0.00000 2.62958 R44 2.63055 -0.00000 -0.00001 -0.00000 -0.00001 2.63054 R45 2.61577 0.00000 0.00000 -0.00000 0.00000 2.61577 R46 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R47 2.61485 -0.00000 -0.00001 -0.00000 -0.00001 2.61484 R48 2.62516 -0.00000 -0.00000 0.00000 -0.00000 2.62515 R49 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 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-0.00038 D98 -3.13675 -0.00000 -0.00002 -0.00000 -0.00002 -3.13678 D99 3.13963 -0.00000 -0.00001 0.00000 -0.00001 3.13962 D100 0.00323 0.00000 -0.00000 -0.00000 -0.00000 0.00323 D101 -3.11107 0.00000 0.00003 -0.00000 0.00003 -3.11103 D102 0.01923 0.00000 0.00001 -0.00000 0.00001 0.01924 D103 -0.00136 0.00000 0.00003 -0.00000 0.00003 -0.00133 D104 3.12894 0.00000 0.00001 -0.00000 0.00001 3.12895 D105 -0.02423 -0.00000 -0.00001 0.00000 -0.00001 -0.02424 D106 3.10848 -0.00000 -0.00001 0.00000 -0.00001 3.10848 D107 -3.13341 -0.00000 -0.00001 0.00000 -0.00001 -3.13342 D108 -0.00069 -0.00000 -0.00001 0.00000 -0.00001 -0.00070 D109 -3.14077 -0.00000 -0.00002 0.00000 -0.00002 -3.14079 D110 0.00249 -0.00000 -0.00003 -0.00000 -0.00003 0.00246 D111 0.01220 0.00000 0.00000 -0.00000 0.00000 0.01220 D112 -3.12773 -0.00000 -0.00001 -0.00000 -0.00001 -3.12774 D113 -3.14141 -0.00000 -0.00001 -0.00000 -0.00001 -3.14142 D114 -0.00181 0.00000 0.00004 0.00000 0.00004 -0.00177 D115 -0.00148 -0.00000 -0.00000 0.00000 0.00000 -0.00148 D116 3.13812 0.00000 0.00004 0.00000 0.00005 3.13816 D117 -0.00057 0.00000 0.00002 0.00000 0.00002 -0.00055 D118 3.14119 0.00000 0.00004 0.00000 0.00004 3.14123 D119 -3.14013 -0.00000 -0.00002 -0.00000 -0.00002 -3.14016 D120 0.00163 -0.00000 -0.00001 -0.00000 -0.00001 0.00162 D121 3.13452 -0.00000 -0.00002 -0.00000 -0.00002 3.13450 D122 0.00167 -0.00000 -0.00002 -0.00000 -0.00002 0.00165 D123 -0.00724 -0.00000 -0.00003 -0.00000 -0.00003 -0.00727 D124 -3.14008 -0.00000 -0.00003 -0.00000 -0.00003 -3.14012 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.595681D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003773 7.875862 6.630625 2 9 0 -2.037085 10.798570 2.859688 3 9 0 2.342604 9.517439 -0.057252 4 8 0 1.068592 8.394164 4.422537 5 7 0 1.132124 11.116289 5.112675 6 7 0 2.111195 10.810098 5.992717 7 7 0 2.805830 12.410446 4.557049 8 7 0 -0.505513 7.375329 6.474932 9 7 0 3.789773 4.383131 12.018224 10 6 0 3.087544 11.612199 5.620301 11 6 0 1.571230 12.065096 4.263145 12 6 0 -0.112800 10.386889 5.120413 13 6 0 -0.073832 9.166318 4.164555 14 6 0 -1.363120 8.304704 4.346906 15 6 0 -1.346701 7.084816 3.417739 16 6 0 -1.492448 7.846114 5.774240 17 6 0 -2.215776 7.205941 8.006259 18 6 0 -0.890223 7.012847 7.750483 19 6 0 3.003141 4.832216 11.299007 20 6 0 0.112350 6.461147 8.677358 21 6 0 -0.129545 6.399330 10.052942 22 6 0 0.812067 5.864714 10.914093 23 6 0 2.024158 5.386734 10.408790 24 6 0 2.280240 5.453814 9.037453 25 6 0 1.330426 5.987093 8.183011 26 6 0 0.038921 9.658080 2.727418 27 6 0 1.155309 9.346525 1.957406 28 6 0 1.257515 9.832321 0.665281 29 6 0 0.283500 10.631409 0.093072 30 6 0 -0.835485 10.950590 0.851882 31 6 0 -0.934496 10.461559 2.140387 32 1 0 4.036708 11.628247 6.136308 33 1 0 0.961938 12.462339 3.463972 34 1 0 0.964666 8.014312 5.313054 35 1 0 -2.224803 8.931013 4.106031 36 1 0 -2.763726 6.974760 8.906721 37 1 0 -1.055249 6.790102 10.460468 38 1 0 0.620007 5.822159 11.979960 39 1 0 3.222469 5.086021 8.647932 40 1 0 1.524368 6.036309 7.118724 41 1 0 1.942338 8.734956 2.376408 42 1 0 0.407602 10.991375 -0.920770 43 1 0 -1.632803 11.571848 0.462180 44 1 0 -0.928391 11.056389 4.845510 45 1 0 -0.262001 10.050230 6.145767 46 1 0 -0.449006 6.493713 3.603848 47 1 0 -2.225226 6.458707 3.588121 48 1 0 -1.343974 7.398745 2.372392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867923 0.000000 3 F 8.718154 5.415858 0.000000 4 O 4.661378 4.227162 4.790966 0.000000 5 N 5.469020 3.901383 5.545244 2.808967 0.000000 6 N 5.931236 5.198484 6.190851 3.064184 1.351594 7 N 7.655955 5.378941 5.465879 4.377969 2.187431 8 N 2.552661 5.209058 7.441090 2.779956 4.304925 9 N 9.347601 12.609081 13.201232 9.010420 10.004255 10 C 7.217001 5.877482 6.097340 3.983285 2.080211 11 C 6.639676 4.073539 5.074584 3.708611 1.347127 12 C 4.116275 2.997205 5.795962 2.419437 1.442886 13 C 4.041204 2.867280 4.877100 1.402822 2.481058 14 C 2.844471 2.980842 5.882153 2.434532 3.836359 15 C 3.700578 3.818379 5.621760 2.925347 5.026943 16 C 1.737349 4.184286 7.176855 2.947268 4.245008 17 C 1.721076 6.279021 9.546835 5.004199 5.905258 18 C 2.542827 6.290220 8.813902 4.101246 5.280734 19 C 8.193936 11.498843 12.302530 7.982218 9.014487 20 C 3.987575 7.568262 9.518842 4.770163 5.951238 21 C 4.706759 8.644936 10.865088 6.092319 6.946059 22 C 6.078934 9.865802 11.664277 6.971673 7.831853 23 C 6.763902 10.137584 11.256205 6.767050 7.853175 24 C 6.291258 9.239616 9.961455 5.604570 6.984674 25 C 4.976206 7.926425 9.021628 4.472551 5.981215 26 C 5.260163 2.372344 3.616783 2.351836 3.001818 27 C 6.426491 3.621316 2.344723 2.644122 3.617779 28 C 7.587597 4.074733 1.341128 4.027525 4.630725 29 C 7.819130 3.614861 2.345940 4.936182 5.113872 30 C 6.895599 2.344832 3.602873 4.786481 4.696094 31 C 5.579424 1.358924 4.057138 3.673512 3.678870 32 H 7.993316 6.950940 6.759118 4.712326 3.121944 33 H 6.840346 3.482446 4.793505 4.180942 2.135190 34 H 4.183739 4.773009 5.744414 0.973709 3.112950 35 H 2.844945 2.253082 6.207900 3.351840 4.130099 36 H 2.459719 7.191393 10.625094 6.067065 6.835546 37 H 4.432078 8.648912 11.384471 6.598509 7.217990 38 H 6.779739 10.724000 12.708929 7.995691 8.686177 39 H 7.114691 9.685035 9.807744 5.782470 7.296007 40 H 4.911848 7.314539 8.017631 3.610628 5.475790 41 H 6.580305 4.508644 2.587507 2.250825 3.716767 42 H 8.852540 4.506166 2.581160 5.977737 6.078075 43 H 7.320491 2.551362 4.504916 5.751490 5.429499 44 H 4.196379 2.288922 6.091375 3.354742 2.078626 45 H 3.532743 3.809102 6.748725 2.735427 2.036503 46 H 4.195062 4.648394 5.508145 2.566139 5.113192 47 H 3.445474 4.404591 6.596185 3.910432 5.940465 48 H 4.595119 3.503808 4.897233 3.318799 5.240262 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344804 6.324212 0.000000 9 N 8.968292 11.003411 7.624357 0.000000 10 C 1.317315 1.359067 5.620633 9.679152 0.000000 11 C 2.204088 1.315250 5.585587 11.138930 2.084752 12 C 2.426144 3.595909 3.325423 9.942584 3.463159 13 C 3.289153 4.355556 2.954967 9.974289 4.253918 14 C 4.588742 5.855033 2.475423 10.038932 5.689417 15 C 5.697831 6.848640 3.184089 10.375491 6.709024 16 C 4.671100 6.386695 1.298710 8.881522 5.931561 17 C 5.980549 8.012518 2.301881 7.754401 7.296102 18 C 5.149501 7.279622 1.380734 6.857943 6.443162 19 C 8.042845 10.145072 6.484580 1.156607 8.844377 20 C 5.487809 7.721782 2.463364 5.385441 6.688102 21 C 6.400094 8.657642 3.727745 4.825811 7.561215 22 C 7.096795 9.339898 4.870742 3.504415 8.138527 23 C 6.994437 9.175315 5.082223 2.591311 7.925707 24 C 6.163503 8.291259 4.244897 3.508568 7.089032 25 C 5.354284 7.522225 2.866253 4.830108 6.426256 26 C 4.035299 4.310318 4.421676 11.323120 4.634808 27 C 4.397670 4.343958 5.201152 11.523704 4.720552 28 C 5.483283 4.918320 6.549589 12.845051 5.573975 29 C 6.178851 5.427173 7.207824 13.912015 6.274939 30 C 5.927128 5.396166 6.671586 13.755425 6.210128 31 C 4.923226 4.860910 5.338269 12.523484 5.441560 32 H 2.097042 2.149640 6.231672 9.335396 1.080478 33 H 3.231910 2.144166 6.090728 12.101466 3.144947 34 H 3.097239 4.825704 1.979819 8.131790 4.188771 35 H 5.088361 6.133281 3.314785 10.929828 6.140260 36 H 6.853181 8.915507 3.342691 7.703658 8.157436 37 H 6.793197 9.019232 4.065612 5.629774 7.990154 38 H 7.934119 10.162822 5.829620 3.481333 8.947545 39 H 6.407040 8.399769 4.884743 3.489234 7.195538 40 H 4.939769 6.988128 2.515523 5.645366 5.981583 41 H 4.172819 4.360050 4.963714 10.738530 4.484737 42 H 7.122597 6.145873 8.282872 14.917290 7.095993 43 H 6.721951 6.096938 7.418540 14.650056 6.992103 44 H 3.258194 3.982597 4.047721 10.873880 4.127585 45 H 2.496575 4.184045 2.706057 9.111456 3.733004 46 H 5.558102 6.819844 3.003924 9.655233 6.540043 47 H 6.597062 7.853250 3.482999 10.561954 7.675529 48 H 6.056589 6.863726 4.187410 11.335403 6.923905 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334496 1.550799 0.000000 14 C 4.770532 2.548942 1.561376 0.000000 15 C 5.833714 3.914754 2.551584 1.533541 0.000000 16 C 5.428567 2.964196 2.519226 1.504763 2.480709 17 C 7.208586 4.782159 4.815568 3.914737 4.671668 18 C 6.614038 4.348081 4.261785 3.671084 4.357319 19 C 10.191579 8.873472 8.896775 8.913704 9.279533 20 C 7.281335 5.302263 5.264789 4.932395 5.493759 21 C 8.277396 6.342771 6.506337 6.140928 6.780655 22 C 9.124482 7.407575 7.565822 7.335730 7.895838 23 C 9.087058 7.585188 7.594556 7.532240 7.944871 24 C 8.185705 6.738329 6.562734 6.588086 6.884480 25 C 7.236398 5.551631 5.312946 5.228978 5.574928 26 C 3.240393 2.506114 1.523123 2.533789 3.003029 27 C 3.588878 3.563015 2.532739 3.624581 3.675317 28 C 4.245978 4.693987 3.802757 4.770294 4.680464 29 C 4.593823 5.048861 4.341791 5.120548 5.127307 30 C 4.321008 4.365821 3.838951 4.415235 4.667887 31 C 3.654599 3.092138 2.552577 3.115199 3.633721 32 H 3.127004 4.448756 5.181258 6.588325 7.550793 33 H 1.080609 2.864673 3.525251 4.844729 5.852325 34 H 4.228366 2.612885 1.929934 2.536998 3.130272 35 H 4.925143 2.758460 2.164595 1.092145 2.157140 36 H 8.140403 5.745098 5.875933 4.952005 5.670008 37 H 8.551653 6.507017 6.800595 6.305905 7.054915 38 H 9.971375 8.272070 8.529089 8.267970 8.875465 39 H 8.405976 7.187950 6.900369 7.063029 7.226855 40 H 6.671042 5.059754 4.591113 4.600671 4.799969 41 H 3.845430 3.805528 2.729191 3.872213 3.824279 42 H 5.420321 6.093613 5.424310 6.172687 6.096018 43 H 4.995644 5.041198 4.682366 5.083115 5.380580 44 H 2.757670 1.090408 2.183195 2.830082 4.241097 45 H 3.311298 1.089473 2.177593 2.737740 4.172816 46 H 5.962913 4.191637 2.756441 2.160423 1.090823 47 H 6.804434 4.716023 3.505985 2.174094 1.092176 48 H 5.817920 4.242218 2.819472 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611645 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228846 0.000000 21 C 4.717836 3.031813 2.501270 3.717829 1.398058 22 C 5.971166 4.407065 3.771529 2.452553 2.418330 23 C 6.316179 5.201799 4.266668 1.434707 2.794142 24 C 5.532163 4.934315 3.760148 2.454302 2.417465 25 C 4.150512 3.753982 2.484056 3.720370 1.397432 26 C 3.861533 6.242019 5.752543 10.273641 6.754817 27 C 4.881606 7.248099 6.571910 10.538453 7.387214 28 C 6.132600 8.535313 7.922266 11.879579 8.767530 29 C 6.571722 8.977679 8.550295 12.907364 9.545173 30 C 5.856533 8.192234 7.943520 12.700865 9.071469 31 C 4.511846 6.830020 6.585495 11.448791 7.735061 32 H 6.708739 7.883340 6.941334 8.596962 6.968245 33 H 5.715845 7.639369 7.176464 11.125334 7.994717 34 H 2.505672 4.245236 3.222515 7.079036 3.802276 35 H 2.120441 4.264708 4.329260 9.791345 5.697328 36 H 3.491109 1.079132 2.201897 6.600779 2.930567 37 H 4.823591 2.746431 2.724127 4.583339 2.156613 38 H 6.860744 5.074132 4.646182 2.668897 3.401941 39 H 6.173059 5.871994 4.629504 2.672213 3.400688 40 H 3.766193 4.018013 2.680111 4.594712 2.145605 41 H 4.912541 7.164008 6.314249 9.796401 6.944136 42 H 7.637147 10.045071 9.628274 13.928209 10.617636 43 H 6.489899 8.735796 8.628747 13.577608 9.831275 44 H 3.389184 5.145255 4.979012 9.790041 6.073092 45 H 2.551501 3.920286 3.492201 8.027746 4.408016 46 H 2.761948 4.796870 4.202232 8.596125 5.104575 47 H 2.690906 4.480891 4.406196 9.457223 5.600411 48 H 3.434349 5.704180 5.410977 10.255191 6.538545 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019422 9.055883 9.010496 7.906700 6.701315 27 C 8.710598 9.615772 9.373406 8.157557 7.076342 28 C 10.091459 10.999022 10.737176 9.503187 8.444368 29 C 10.829593 11.836184 11.702586 10.525987 9.386843 30 C 10.289403 11.394237 11.422282 10.340496 9.114434 31 C 8.930743 10.057802 10.142680 9.109421 7.852644 32 H 7.748500 8.151310 7.826937 7.044533 6.582975 33 H 9.020307 9.952659 9.971108 9.051024 8.020843 34 H 5.125622 6.001308 5.830370 4.707232 3.532711 35 H 6.794503 8.060675 8.386916 7.530289 6.158578 36 H 2.929821 4.248299 5.263257 5.269911 4.273327 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146708 1.083867 2.151699 3.398587 3.866357 39 H 3.864562 3.398807 2.151046 1.083880 2.146604 40 H 3.387750 3.865442 3.390615 2.142933 1.082932 41 H 8.287160 9.077878 8.702669 7.433007 6.453048 42 H 11.907886 12.903884 12.743005 11.547188 10.429442 43 H 10.999884 12.156943 12.270455 11.237329 9.979050 44 H 7.031621 8.173762 8.474233 7.697827 6.476027 45 H 5.349077 6.434990 6.719232 5.995988 4.816146 46 H 6.457691 7.444839 7.324560 6.168812 4.938803 47 H 6.796272 7.952851 8.107276 7.141726 5.829073 48 H 7.839931 8.942171 8.942941 7.832032 6.550456 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439837 2.785402 2.380335 1.389171 0.000000 31 C 1.392022 2.375724 2.716025 2.388276 1.381738 32 H 5.611094 5.565243 6.393857 7.183380 7.219600 33 H 3.042752 3.466328 3.851887 3.895581 3.512710 34 H 3.200702 3.615455 4.999271 5.878894 5.635985 35 H 2.748390 4.026711 4.977716 5.028595 4.074111 36 H 7.296493 8.323286 9.605070 10.016839 9.187261 37 H 8.320009 9.150078 10.514260 11.136910 10.472959 38 H 10.033019 10.637636 12.021222 12.827323 12.339099 39 H 8.129649 8.196841 9.492688 10.610113 10.565915 40 H 5.882801 6.142715 7.491852 8.486134 8.306164 41 H 2.144379 1.081201 2.145029 3.400279 3.866460 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083303 44 H 2.716113 3.950517 4.873484 4.922901 3.996109 45 H 3.453903 4.477314 5.691410 6.104954 5.400440 46 H 3.319552 3.663760 4.763790 5.475640 5.252279 47 H 4.012874 4.735688 5.661602 5.993372 5.440165 48 H 2.672646 3.195697 3.950223 4.277158 3.896936 31 32 33 34 35 31 C 0.000000 32 H 6.483935 0.000000 33 H 3.058016 4.158280 0.000000 34 H 4.434146 4.814116 4.817059 0.000000 35 H 2.805569 7.113621 4.799773 3.531283 0.000000 36 H 7.828609 8.693447 8.580071 5.281668 5.211908 37 H 9.094939 8.248274 9.230074 5.663445 6.806630 38 H 10.988981 8.918115 10.804210 7.026518 8.930659 39 H 9.408768 7.054925 9.294811 4.979355 8.067565 40 H 7.100189 6.208604 7.414001 2.736093 5.613547 41 H 3.363486 5.185978 4.004668 3.177902 4.516093 42 H 3.384171 7.961053 4.658002 6.930641 6.036835 43 H 2.129966 8.021363 4.066499 6.552396 4.538957 44 H 2.769756 5.161917 2.731060 3.613378 2.597063 45 H 4.082219 4.579206 3.808980 2.518549 3.043971 46 H 4.256902 7.273130 6.134723 2.689252 3.057135 47 H 4.448004 8.510535 6.798310 3.945974 2.525970 48 H 3.098762 7.810729 5.669988 3.788963 2.475724 36 37 38 39 40 36 H 0.000000 37 H 2.316705 0.000000 38 H 4.714121 2.460133 0.000000 39 H 6.282423 4.948540 4.291517 0.000000 40 H 4.739765 4.288342 4.949277 2.474888 0.000000 41 H 8.239558 8.838552 10.122310 7.367868 5.472381 42 H 11.080166 12.219787 13.899451 11.591235 9.509643 43 H 9.681037 11.097947 13.068792 11.517212 9.215178 44 H 6.043309 7.053017 8.983044 8.205690 6.031976 45 H 4.831149 5.465740 7.258948 6.560925 4.499925 46 H 5.806013 6.889746 8.470715 6.395632 4.056819 47 H 5.370642 6.979098 8.883890 7.560644 5.167498 48 H 6.700217 8.116081 9.932180 8.098364 5.710630 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441464 5.919382 4.469393 0.000000 45 H 4.560387 7.160312 6.041323 1.774007 0.000000 46 H 3.499758 6.436995 6.087603 4.752846 4.375515 47 H 4.900831 6.914257 6.022183 4.939786 4.826473 48 H 3.547580 5.178795 4.598600 4.434792 4.737024 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338056 0.0735400 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1354654345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0943588489 Hartrees. 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-44707.chk" B after Tr= 0.000011 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. SCF Done: E(RCAM-B3LYP) = -1794.79827039 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000356 -0.000000232 2 9 0.000000065 -0.000000152 -0.000000146 3 9 0.000000438 0.000000285 0.000000141 4 8 0.000000128 0.000000148 -0.000000076 5 7 -0.000000015 0.000000044 0.000000277 6 7 -0.000000137 0.000000172 -0.000000005 7 7 -0.000000290 0.000000507 0.000000243 8 7 0.000000108 -0.000000297 0.000000193 9 7 -0.000000173 0.000000306 0.000000063 10 6 -0.000000353 -0.000000080 0.000000617 11 6 -0.000000455 0.000000116 0.000000047 12 6 -0.000000210 -0.000000022 -0.000000095 13 6 0.000000182 0.000000137 0.000000118 14 6 -0.000000008 -0.000000160 -0.000000233 15 6 0.000000188 -0.000000052 -0.000000208 16 6 -0.000000218 -0.000000142 0.000000018 17 6 0.000000039 -0.000000319 -0.000000324 18 6 -0.000000256 -0.000000052 -0.000000257 19 6 -0.000000193 -0.000000088 0.000000130 20 6 -0.000000125 -0.000000058 -0.000000075 21 6 -0.000000273 -0.000000153 -0.000000180 22 6 -0.000000157 -0.000000159 -0.000000009 23 6 -0.000000069 -0.000000038 0.000000038 24 6 -0.000000013 0.000000057 0.000000068 25 6 0.000000064 0.000000013 0.000000088 26 6 0.000000030 0.000000049 0.000000079 27 6 0.000000307 0.000000115 0.000000017 28 6 0.000000259 0.000000225 0.000000110 29 6 0.000000175 0.000000164 0.000000050 30 6 0.000000094 0.000000018 0.000000110 31 6 -0.000000007 0.000000097 -0.000000190 32 1 -0.000000232 0.000000335 0.000000408 33 1 -0.000000170 0.000000132 0.000000188 34 1 -0.000000002 0.000000036 0.000000073 35 1 0.000000138 -0.000000198 -0.000000196 36 1 -0.000000065 -0.000000343 -0.000000411 37 1 -0.000000220 -0.000000266 -0.000000171 38 1 -0.000000295 -0.000000166 -0.000000034 39 1 0.000000026 0.000000174 0.000000151 40 1 0.000000086 0.000000062 0.000000017 41 1 0.000000252 0.000000193 0.000000141 42 1 0.000000298 0.000000182 0.000000063 43 1 0.000000197 -0.000000044 -0.000000038 44 1 -0.000000164 -0.000000135 -0.000000043 45 1 -0.000000180 -0.000000051 0.000000000 46 1 0.000000389 -0.000000040 -0.000000091 47 1 0.000000373 -0.000000150 -0.000000268 48 1 0.000000328 -0.000000047 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000617 RMS 0.000000196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000068 Search for a local minimum. Step number 285 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 DE= -2.54D-09 DEPred=-2.60D-09 R= 9.80D-01 Trust test= 9.80D-01 RLast= 3.82D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 1 1 -1 1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00029 0.00196 0.00243 0.00332 0.00531 Eigenvalues --- 0.00680 0.00788 0.00828 0.01172 0.01241 Eigenvalues --- 0.01471 0.01498 0.01591 0.01631 0.01756 Eigenvalues --- 0.01790 0.01863 0.01965 0.01988 0.02078 Eigenvalues --- 0.02133 0.02182 0.02226 0.02257 0.02344 Eigenvalues --- 0.02362 0.02508 0.02528 0.02703 0.03012 Eigenvalues --- 0.03185 0.03497 0.03567 0.03984 0.04028 Eigenvalues --- 0.04280 0.04668 0.05069 0.05099 0.05329 Eigenvalues --- 0.05362 0.05738 0.06010 0.06143 0.06462 Eigenvalues --- 0.07529 0.07829 0.08072 0.08823 0.10005 Eigenvalues --- 0.11141 0.12089 0.12835 0.12912 0.13504 Eigenvalues --- 0.13658 0.14244 0.14668 0.14834 0.14990 Eigenvalues --- 0.15042 0.15348 0.15563 0.15771 0.16085 Eigenvalues --- 0.16276 0.16821 0.17534 0.17668 0.18998 Eigenvalues --- 0.19333 0.19700 0.20627 0.20754 0.21780 Eigenvalues --- 0.21981 0.22191 0.22426 0.22630 0.22698 Eigenvalues --- 0.23126 0.23496 0.24191 0.24663 0.25716 Eigenvalues --- 0.26648 0.27390 0.27455 0.28415 0.29016 Eigenvalues --- 0.29507 0.30774 0.31068 0.31803 0.32703 Eigenvalues --- 0.33189 0.33592 0.34320 0.34522 0.34816 Eigenvalues --- 0.35072 0.35296 0.35410 0.35491 0.35551 Eigenvalues --- 0.35741 0.35978 0.36118 0.36261 0.36601 Eigenvalues --- 0.37005 0.37351 0.37547 0.38197 0.38856 Eigenvalues --- 0.39728 0.40640 0.41193 0.42776 0.43409 Eigenvalues --- 0.43863 0.44843 0.45017 0.46335 0.47179 Eigenvalues --- 0.47390 0.48321 0.49332 0.49563 0.50011 Eigenvalues --- 0.50811 0.51756 0.54119 0.56226 0.59271 Eigenvalues --- 0.62245 0.72017 1.23980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 285 284 283 282 281 280 279 278 277 276 RFO step: Lambda=-3.41601792D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.95897 0.04103 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 -0.00000 -0.00000 0.00000 -0.00000 3.28311 R2 3.25236 -0.00000 -0.00000 0.00000 0.00000 3.25236 R3 2.56799 -0.00000 0.00000 0.00000 0.00000 2.56799 R4 2.53436 0.00000 0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 -0.00000 -0.00000 0.00000 0.00000 2.65095 R6 1.84004 0.00000 0.00000 -0.00000 -0.00000 1.84004 R7 2.55414 -0.00000 -0.00000 0.00000 0.00000 2.55414 R8 2.54570 0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 0.00000 0.00000 -0.00000 0.00000 2.72666 R10 2.48936 -0.00000 0.00000 0.00000 0.00000 2.48936 R11 2.56826 0.00000 -0.00000 -0.00000 -0.00000 2.56826 R12 2.48546 0.00000 0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 0.00000 0.00000 -0.00000 -0.00000 2.45421 R14 2.60921 -0.00000 -0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 -0.00000 -0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 0.00000 -0.00000 -0.00000 -0.00000 2.04181 R17 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R18 2.93059 -0.00000 -0.00000 0.00000 -0.00000 2.93059 R19 2.06057 -0.00000 -0.00000 -0.00000 -0.00000 2.06057 R20 2.05881 -0.00000 -0.00000 0.00000 -0.00000 2.05881 R21 2.95057 0.00000 0.00000 -0.00000 -0.00000 2.95057 R22 2.87829 0.00000 -0.00000 -0.00000 -0.00000 2.87829 R23 2.89797 -0.00000 -0.00000 0.00000 -0.00000 2.89797 R24 2.84359 0.00000 0.00000 0.00000 0.00000 2.84359 R25 2.06386 -0.00000 -0.00000 0.00000 0.00000 2.06386 R26 2.06136 0.00000 -0.00000 -0.00000 -0.00000 2.06136 R27 2.06391 -0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.06258 0.00000 -0.00000 0.00000 0.00000 2.06258 R29 2.57710 -0.00000 -0.00000 0.00000 0.00000 2.57710 R30 2.03926 -0.00000 -0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 -0.00000 -0.00000 0.00000 0.00000 2.78286 R32 2.71120 -0.00000 -0.00000 0.00000 0.00000 2.71120 R33 2.64195 -0.00000 -0.00000 0.00000 0.00000 2.64195 R34 2.64076 0.00000 -0.00000 0.00000 0.00000 2.64076 R35 2.61441 0.00000 -0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 -0.00000 -0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 0.00000 -0.00000 0.00000 -0.00000 2.64086 R38 2.04821 0.00000 -0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 0.00000 0.00000 0.00000 2.63929 R40 2.61617 -0.00000 -0.00000 0.00000 0.00000 2.61617 R41 2.04824 -0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 0.00000 0.00000 -0.00000 -0.00000 2.04644 R43 2.62958 0.00000 -0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 0.00000 0.00000 -0.00000 0.00000 2.63054 R45 2.61577 0.00000 -0.00000 -0.00000 -0.00000 2.61577 R46 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R47 2.61484 0.00000 0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 0.00000 0.00000 -0.00000 0.00000 2.62515 R49 2.04654 0.00000 0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 -0.00000 0.00000 0.00000 0.00000 1.55984 A2 1.87130 -0.00000 0.00000 0.00000 0.00000 1.87130 A3 1.91139 0.00000 0.00000 -0.00000 -0.00000 1.91139 A4 2.10248 -0.00000 0.00000 -0.00000 -0.00000 2.10248 A5 2.26616 -0.00000 -0.00000 0.00000 0.00000 2.26616 A6 1.78736 0.00000 -0.00000 0.00000 -0.00000 1.78736 A7 1.78766 0.00000 0.00000 -0.00000 -0.00000 1.78766 A8 1.96260 -0.00000 -0.00000 0.00000 0.00000 1.96260 A9 2.00995 -0.00000 -0.00000 0.00000 0.00000 2.00995 A10 2.12365 0.00000 -0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 -0.00000 0.00000 0.00000 0.00000 2.14956 A12 1.92835 -0.00000 -0.00000 0.00000 0.00000 1.92835 A13 2.14303 0.00000 0.00000 -0.00000 -0.00000 2.14303 A14 2.21180 0.00000 -0.00000 0.00000 0.00000 2.21180 A15 1.95291 0.00000 0.00000 0.00000 0.00000 1.95291 A16 1.91093 -0.00000 -0.00000 -0.00000 -0.00000 1.91093 A17 1.85398 -0.00000 0.00000 -0.00000 0.00000 1.85398 A18 1.92479 -0.00000 -0.00000 0.00000 -0.00000 1.92479 A19 1.91805 -0.00000 0.00000 -0.00000 0.00000 1.91805 A20 1.90135 0.00000 0.00000 0.00000 0.00000 1.90135 A21 1.91807 0.00000 0.00000 0.00000 0.00000 1.91807 A22 1.92542 0.00000 -0.00000 -0.00000 -0.00000 1.92542 A23 1.86601 -0.00000 0.00000 -0.00000 0.00000 1.86601 A24 1.91940 -0.00000 -0.00000 -0.00000 -0.00000 1.91940 A25 1.90637 0.00000 -0.00000 0.00000 -0.00000 1.90637 A26 1.92782 -0.00000 0.00000 0.00000 0.00000 1.92782 A27 1.93838 -0.00000 0.00000 -0.00000 0.00000 1.93838 A28 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92828 A29 1.88523 0.00000 -0.00000 0.00000 0.00000 1.88523 A30 1.91051 0.00000 -0.00000 0.00000 -0.00000 1.91050 A31 1.90815 0.00000 0.00000 0.00000 0.00000 1.90815 A32 1.89248 -0.00000 -0.00000 0.00000 0.00000 1.89248 A33 1.91399 -0.00000 0.00000 -0.00000 0.00000 1.91399 A34 1.93145 0.00000 -0.00000 -0.00000 -0.00000 1.93145 A35 1.93000 -0.00000 -0.00000 0.00000 0.00000 1.93000 A36 1.90149 0.00000 0.00000 -0.00000 -0.00000 1.90149 A37 1.89358 0.00000 -0.00000 0.00000 -0.00000 1.89358 A38 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A39 1.98376 -0.00000 -0.00000 -0.00000 -0.00000 1.98376 A40 2.13780 -0.00000 0.00000 0.00000 0.00000 2.13780 A41 2.16148 0.00000 -0.00000 -0.00000 -0.00000 2.16148 A42 1.92862 0.00000 -0.00000 -0.00000 -0.00000 1.92862 A43 2.11514 -0.00000 -0.00000 -0.00000 -0.00000 2.11514 A44 2.23918 -0.00000 0.00000 0.00000 0.00000 2.23918 A45 1.98988 0.00000 0.00000 -0.00000 -0.00000 1.98988 A46 2.08302 -0.00000 0.00000 0.00000 0.00000 2.08302 A47 2.21023 -0.00000 -0.00000 0.00000 0.00000 2.21023 A48 2.11537 -0.00000 -0.00000 0.00000 0.00000 2.11537 A49 2.09193 0.00000 -0.00000 0.00000 0.00000 2.09193 A50 2.07588 -0.00000 0.00000 -0.00000 -0.00000 2.07588 A51 2.10804 -0.00000 0.00000 0.00000 0.00000 2.10804 A52 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A53 2.07874 0.00000 -0.00000 -0.00000 -0.00000 2.07874 A54 2.09142 -0.00000 0.00000 0.00000 0.00000 2.09142 A55 2.10213 0.00000 0.00000 -0.00000 -0.00000 2.10213 A56 2.08960 0.00000 -0.00000 0.00000 -0.00000 2.08959 A57 2.09402 0.00000 -0.00000 0.00000 -0.00000 2.09402 A58 2.09750 -0.00000 0.00000 0.00000 0.00000 2.09751 A59 2.09166 0.00000 -0.00000 -0.00000 -0.00000 2.09166 A60 2.09290 -0.00000 -0.00000 0.00000 0.00000 2.09290 A61 2.08973 -0.00000 -0.00000 0.00000 0.00000 2.08973 A62 2.10055 0.00000 0.00000 -0.00000 -0.00000 2.10055 A63 2.10640 0.00000 0.00000 0.00000 0.00000 2.10640 A64 2.08099 -0.00000 0.00000 -0.00000 -0.00000 2.08099 A65 2.09578 -0.00000 -0.00000 0.00000 -0.00000 2.09578 A66 2.10508 -0.00000 -0.00000 0.00000 0.00000 2.10508 A67 2.13234 0.00000 -0.00000 -0.00000 -0.00000 2.13234 A68 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 A69 2.09118 -0.00000 -0.00000 0.00000 0.00000 2.09118 A70 2.09001 0.00000 0.00000 -0.00000 -0.00000 2.09001 A71 2.10194 0.00000 -0.00000 0.00000 0.00000 2.10194 A72 2.07174 -0.00000 -0.00000 -0.00000 -0.00000 2.07174 A73 2.07411 0.00000 0.00000 -0.00000 -0.00000 2.07411 A74 2.13734 -0.00000 0.00000 0.00000 0.00000 2.13734 A75 2.06441 0.00000 -0.00000 -0.00000 -0.00000 2.06441 A76 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09257 A77 2.12621 -0.00000 -0.00000 -0.00000 -0.00000 2.12621 A78 2.07805 0.00000 -0.00000 -0.00000 -0.00000 2.07805 A79 2.12719 -0.00000 -0.00000 0.00000 0.00000 2.12719 A80 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A81 2.07980 -0.00000 0.00000 0.00000 0.00000 2.07980 A82 2.05327 0.00000 -0.00000 -0.00000 -0.00000 2.05327 A83 2.15009 0.00000 -0.00000 0.00000 -0.00000 2.15009 A84 3.13950 0.00000 0.00000 -0.00000 -0.00000 3.13950 A85 3.14453 -0.00000 -0.00001 0.00000 -0.00000 3.14453 D1 -0.00088 -0.00000 0.00000 -0.00000 0.00000 -0.00088 D2 3.12333 -0.00000 0.00000 0.00000 0.00000 3.12334 D3 0.00786 0.00000 0.00000 -0.00000 -0.00000 0.00786 D4 -3.11157 -0.00000 0.00000 -0.00000 -0.00000 -3.11157 D5 1.15829 -0.00000 -0.00000 -0.00000 -0.00000 1.15828 D6 -0.96100 0.00000 -0.00000 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0.00000 0.00000 -0.00148 D116 3.13816 -0.00000 -0.00000 0.00000 0.00000 3.13816 D117 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D118 3.14123 -0.00000 -0.00000 0.00000 -0.00000 3.14123 D119 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D121 3.13450 0.00000 0.00000 -0.00000 -0.00000 3.13450 D122 0.00165 0.00000 0.00000 -0.00000 -0.00000 0.00165 D123 -0.00727 0.00000 0.00000 -0.00000 -0.00000 -0.00727 D124 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.739301D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003769 7.875882 6.630631 2 9 0 -2.037083 10.798569 2.859686 3 9 0 2.342607 9.517432 -0.057251 4 8 0 1.068593 8.394161 4.422538 5 7 0 1.132122 11.116292 5.112674 6 7 0 2.111200 10.810097 5.992706 7 7 0 2.805817 12.410468 4.557054 8 7 0 -0.505515 7.375327 6.474931 9 7 0 3.789770 4.383119 12.018220 10 6 0 3.087542 11.612210 5.620294 11 6 0 1.571218 12.065114 4.263153 12 6 0 -0.112799 10.386887 5.120414 13 6 0 -0.073830 9.166316 4.164555 14 6 0 -1.363118 8.304704 4.346905 15 6 0 -1.346698 7.084812 3.417742 16 6 0 -1.492448 7.846117 5.774241 17 6 0 -2.215773 7.205961 8.006266 18 6 0 -0.890223 7.012853 7.750485 19 6 0 3.003138 4.832203 11.299003 20 6 0 0.112349 6.461148 8.677358 21 6 0 -0.129546 6.399324 10.052942 22 6 0 0.812064 5.864702 10.914091 23 6 0 2.024156 5.386724 10.408786 24 6 0 2.280239 5.453812 9.037450 25 6 0 1.330426 5.987096 8.183010 26 6 0 0.038925 9.658079 2.727419 27 6 0 1.155313 9.346524 1.957407 28 6 0 1.257518 9.832315 0.665280 29 6 0 0.283502 10.631399 0.093070 30 6 0 -0.835483 10.950582 0.851879 31 6 0 -0.934493 10.461555 2.140386 32 1 0 4.036708 11.628257 6.136296 33 1 0 0.961918 12.462363 3.463989 34 1 0 0.964668 8.014311 5.313056 35 1 0 -2.224801 8.931011 4.106027 36 1 0 -2.763723 6.974790 8.906731 37 1 0 -1.055250 6.790094 10.460470 38 1 0 0.620003 5.822140 11.979957 39 1 0 3.222468 5.086021 8.647927 40 1 0 1.524368 6.036317 7.118723 41 1 0 1.942342 8.734956 2.376411 42 1 0 0.407602 10.991361 -0.920774 43 1 0 -1.632802 11.571838 0.462175 44 1 0 -0.928391 11.056385 4.845511 45 1 0 -0.261998 10.050228 6.145768 46 1 0 -0.449005 6.493708 3.603857 47 1 0 -2.225225 6.458707 3.588124 48 1 0 -1.343966 7.398738 2.372394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867916 0.000000 3 F 8.718153 5.415858 0.000000 4 O 4.661376 4.227163 4.790966 0.000000 5 N 5.469008 3.901379 5.545246 2.808972 0.000000 6 N 5.931229 5.198480 6.190841 3.064181 1.351594 7 N 7.655944 5.378936 5.465897 4.377986 2.187432 8 N 2.552660 5.209058 7.441090 2.779956 4.304930 9 N 9.347603 12.609082 13.201229 9.010419 10.004263 10 C 7.216993 5.877477 6.097339 3.983292 2.080211 11 C 6.639663 4.073535 5.074605 3.708630 1.347128 12 C 4.116262 2.997205 5.795963 2.419438 1.442886 13 C 4.041200 2.867280 4.877099 1.402822 2.481059 14 C 2.844473 2.980841 5.882152 2.434532 3.836360 15 C 3.700585 3.818383 5.621760 2.925344 5.026944 16 C 1.737349 4.184284 7.176855 2.947267 4.245007 17 C 1.721076 6.279017 9.546834 5.004197 5.905249 18 C 2.542827 6.290219 8.813901 4.101244 5.280733 19 C 8.193937 11.498844 12.302527 7.982217 9.014496 20 C 3.987575 7.568262 9.518840 4.770161 5.951242 21 C 4.706760 8.644940 10.865088 6.092320 6.946067 22 C 6.078935 9.865806 11.664277 6.971674 7.831863 23 C 6.763904 10.137586 11.256203 6.767049 7.853183 24 C 6.291259 9.239614 9.961450 5.604565 6.984677 25 C 4.976207 7.926422 9.021623 4.472546 5.981216 26 C 5.260160 2.372345 3.616783 2.351836 3.001817 27 C 6.426490 3.621316 2.344723 2.644123 3.617779 28 C 7.587595 4.074734 1.341127 4.027526 4.630727 29 C 7.819126 3.614862 2.345940 4.936183 5.113874 30 C 6.895595 2.344833 3.602873 4.786481 4.696094 31 C 5.579419 1.358924 4.057138 3.673512 3.678869 32 H 7.993310 6.950934 6.759111 4.712330 3.121944 33 H 6.840330 3.482442 4.793543 4.180965 2.135190 34 H 4.183738 4.773010 5.744413 0.973709 3.112954 35 H 2.844946 2.253082 6.207898 3.351841 4.130100 36 H 2.459719 7.191387 10.625093 6.067062 6.835533 37 H 4.432079 8.648918 11.384475 6.598512 7.217999 38 H 6.779739 10.724005 12.708931 7.995693 8.686190 39 H 7.114692 9.685031 9.807736 5.782464 7.296008 40 H 4.911849 7.314532 8.017624 3.610620 5.475786 41 H 6.580305 4.508645 2.587507 2.250825 3.716766 42 H 8.852535 4.506166 2.581160 5.977737 6.078078 43 H 7.320485 2.551362 4.504916 5.751491 5.429500 44 H 4.196361 2.288922 6.091378 3.354742 2.078625 45 H 3.532730 3.809104 6.748725 2.735425 2.036503 46 H 4.195067 4.648399 5.508151 2.566138 5.113196 47 H 3.445485 4.404592 6.596184 3.910430 5.940466 48 H 4.595127 3.503815 4.897230 3.318795 5.240263 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344811 6.324224 0.000000 9 N 8.968303 11.003430 7.624358 0.000000 10 C 1.317315 1.359067 5.620644 9.679170 0.000000 11 C 2.204088 1.315249 5.585596 11.138944 2.084752 12 C 2.426144 3.595910 3.325423 9.942586 3.463160 13 C 3.289150 4.355564 2.954967 9.974288 4.253920 14 C 4.588741 5.855039 2.475423 10.038932 5.689419 15 C 5.697828 6.848650 3.184084 10.375484 6.709027 16 C 4.671101 6.386699 1.298710 8.881524 5.931565 17 C 5.980545 8.012510 2.301881 7.754403 7.296098 18 C 5.149503 7.279625 1.380734 6.857944 6.443167 19 C 8.042857 10.145093 6.484581 1.156607 8.844397 20 C 5.487815 7.721792 2.463364 5.385442 6.688113 21 C 6.400107 8.657654 3.727747 4.825810 7.561230 22 C 7.096810 9.339915 4.870744 3.504415 8.138546 23 C 6.994449 9.175333 5.082223 2.591311 7.925726 24 C 6.163507 8.291274 4.244896 3.508569 7.089045 25 C 5.354286 7.522236 2.866251 4.830109 6.426265 26 C 4.035290 4.310324 4.421676 11.323119 4.634805 27 C 4.397659 4.343970 5.201153 11.523702 4.720549 28 C 5.483274 4.918334 6.549589 12.845048 5.573973 29 C 6.178845 5.427183 7.207823 13.912014 6.274937 30 C 5.927123 5.396170 6.671585 13.755425 6.210125 31 C 4.923220 4.860912 5.338268 12.523484 5.441556 32 H 2.097042 2.149640 6.231683 9.335418 1.080478 33 H 3.231910 2.144166 6.090736 12.101479 3.144946 34 H 3.097237 4.825719 1.979821 8.131788 4.188778 35 H 5.088362 6.133283 3.314786 10.929830 6.140262 36 H 6.853174 8.915495 3.342691 7.703661 8.157428 37 H 6.793213 9.019244 4.065615 5.629772 7.990171 38 H 7.934139 10.162840 5.829622 3.481332 8.947568 39 H 6.407040 8.399783 4.884741 3.489237 7.195548 40 H 4.939763 6.988136 2.515520 5.645367 5.981587 41 H 4.172806 4.360066 4.963715 10.738527 4.484735 42 H 7.122592 6.145885 8.282870 14.917288 7.095992 43 H 6.721948 6.096940 7.418539 14.650056 6.992100 44 H 3.258195 3.982594 4.047718 10.873881 4.127584 45 H 2.496577 4.184044 2.706057 9.111456 3.733005 46 H 5.558099 6.819861 3.003916 9.655221 6.540049 47 H 6.597059 7.853258 3.482995 10.561948 7.675532 48 H 6.056583 6.863736 4.187405 11.335394 6.923905 11 12 13 14 15 11 C 0.000000 12 C 2.527302 0.000000 13 C 3.334506 1.550799 0.000000 14 C 4.770538 2.548941 1.561376 0.000000 15 C 5.833726 3.914754 2.551584 1.533541 0.000000 16 C 5.428570 2.964192 2.519225 1.504764 2.480708 17 C 7.208576 4.782148 4.815564 3.914738 4.671672 18 C 6.614039 4.348076 4.261783 3.671085 4.357317 19 C 10.191593 8.873474 8.896776 8.913704 9.279526 20 C 7.281342 5.302261 5.264788 4.932395 5.493754 21 C 8.277404 6.342773 6.506339 6.140930 6.780651 22 C 9.124494 7.407579 7.565825 7.335731 7.895833 23 C 9.087071 7.585190 7.594557 7.532240 7.944864 24 C 8.185715 6.738326 6.562731 6.588083 6.884472 25 C 7.236405 5.551627 5.312942 5.228975 5.574921 26 C 3.240404 2.506114 1.523123 2.533789 3.003032 27 C 3.588896 3.563015 2.532740 3.624581 3.675320 28 C 4.245997 4.693989 3.802757 4.770293 4.680465 29 C 4.593838 5.048864 4.341791 5.120546 5.127307 30 C 4.321017 4.365823 3.838951 4.415233 4.667887 31 C 3.654604 3.092139 2.552576 3.115198 3.633723 32 H 3.127003 4.448756 5.181258 6.588327 7.550794 33 H 1.080609 2.864675 3.525265 4.844737 5.852342 34 H 4.228381 2.612885 1.929935 2.536999 3.130270 35 H 4.925144 2.758461 2.164595 1.092145 2.157140 36 H 8.140388 5.745085 5.875929 4.952007 5.670014 37 H 8.551661 6.507022 6.800600 6.305909 7.054914 38 H 9.971389 8.272077 8.529093 8.267972 8.875459 39 H 8.405987 7.187945 6.900364 7.063025 7.226845 40 H 6.671047 5.059745 4.591105 4.600666 4.799961 41 H 3.845449 3.805527 2.729191 3.872213 3.824282 42 H 5.420337 6.093616 5.424310 6.172684 6.096016 43 H 4.995648 5.041201 4.682366 5.083112 5.380580 44 H 2.757666 1.090408 2.183194 2.830079 4.241096 45 H 3.311296 1.089473 2.177593 2.737741 4.172815 46 H 5.962931 4.191638 2.756443 2.160424 1.090823 47 H 6.804443 4.716021 3.505984 2.174093 1.092176 48 H 5.817932 4.242219 2.819472 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432064 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734143 6.611647 5.701357 0.000000 20 C 3.594663 2.534811 1.472624 4.228847 0.000000 21 C 4.717838 3.031813 2.501270 3.717829 1.398058 22 C 5.971168 4.407065 3.771529 2.452553 2.418331 23 C 6.316180 5.201801 4.266669 1.434707 2.794143 24 C 5.532163 4.934318 3.760148 2.454303 2.417465 25 C 4.150511 3.753984 2.484056 3.720371 1.397432 26 C 3.861533 6.242017 5.752541 10.273641 6.754816 27 C 4.881606 7.248098 6.571909 10.538452 7.387213 28 C 6.132599 8.535312 7.922265 11.879578 8.767529 29 C 6.571720 8.977677 8.550293 12.907364 9.545172 30 C 5.856531 8.192231 7.943518 12.700865 9.071468 31 C 4.511844 6.830016 6.585493 11.448791 7.735059 32 H 6.708743 7.883338 6.941340 8.596985 6.968257 33 H 5.715847 7.639357 7.176464 11.125348 7.994721 34 H 2.505674 4.245235 3.222514 7.079035 3.802275 35 H 2.120442 4.264709 4.329262 9.791347 5.697330 36 H 3.491109 1.079132 2.201898 6.600783 2.930569 37 H 4.823595 2.746430 2.724128 4.583338 2.156613 38 H 6.860747 5.074131 4.646182 2.668896 3.401941 39 H 6.173058 5.871997 4.629505 2.672215 3.400688 40 H 3.766190 4.018016 2.680111 4.594713 2.145605 41 H 4.912542 7.164009 6.314249 9.796398 6.944135 42 H 7.637144 10.045068 9.628272 13.928209 10.617634 43 H 6.489895 8.735791 8.628745 13.577609 9.831274 44 H 3.389177 5.145240 4.979004 9.790042 6.073088 45 H 2.551499 3.920274 3.492195 8.027747 4.408013 46 H 2.761947 4.796871 4.202227 8.596113 5.104566 47 H 2.690906 4.480899 4.406196 9.457217 5.600407 48 H 3.434349 5.704184 5.410975 10.255182 6.538540 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417881 1.396654 0.000000 25 C 2.407924 2.782532 2.407445 1.384415 0.000000 26 C 8.019423 9.055885 9.010495 7.906696 6.701310 27 C 8.710599 9.615773 9.373405 8.157553 7.076338 28 C 10.091460 10.999023 10.737175 9.503182 8.444364 29 C 10.829595 11.836186 11.702586 10.525983 9.386838 30 C 10.289405 11.394240 11.422283 10.340492 9.114430 31 C 8.930745 10.057804 10.142681 9.109418 7.852640 32 H 7.748518 8.151332 7.826958 7.044547 6.582986 33 H 9.020312 9.952669 9.971120 9.051034 8.020851 34 H 5.125623 6.001309 5.830369 4.707228 3.532707 35 H 6.794507 8.060679 8.386918 7.530288 6.158577 36 H 2.929821 4.248299 5.263261 5.269916 4.273332 37 H 1.084300 2.132835 3.384503 3.864728 3.394566 38 H 2.146707 1.083867 2.151699 3.398587 3.866357 39 H 3.864561 3.398808 2.151046 1.083880 2.146604 40 H 3.387749 3.865442 3.390616 2.142934 1.082932 41 H 8.287161 9.077878 8.702667 7.433002 6.453043 42 H 11.907887 12.903886 12.743004 11.547184 10.429437 43 H 10.999886 12.156946 12.270455 11.237325 9.979046 44 H 7.031622 8.173764 8.474233 7.697823 6.476021 45 H 5.349079 6.434993 6.719233 5.995984 4.816140 46 H 6.457682 7.444828 7.324548 6.168800 4.938792 47 H 6.796269 7.952846 8.107270 7.141720 5.829069 48 H 7.839927 8.942165 8.942933 7.832022 6.550447 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401612 1.384207 0.000000 29 C 2.819036 2.426255 1.383715 0.000000 30 C 2.439837 2.785402 2.380334 1.389171 0.000000 31 C 1.392022 2.375724 2.716025 2.388276 1.381738 32 H 5.611088 5.565237 6.393850 7.183374 7.219595 33 H 3.042772 3.466359 3.851922 3.895610 3.512728 34 H 3.200702 3.615455 4.999271 5.878894 5.635985 35 H 2.748389 4.026710 4.977713 5.028591 4.074107 36 H 7.296490 8.323285 9.605068 10.016835 9.187256 37 H 8.320014 9.150082 10.514264 11.136915 10.472964 38 H 10.033022 10.637638 12.021224 12.827326 12.339104 39 H 8.129642 8.196834 9.492681 10.610105 10.565908 40 H 5.882793 6.142708 7.491845 8.486126 8.306157 41 H 2.144379 1.081201 2.145029 3.400279 3.866459 42 H 3.901651 3.398307 2.140401 1.082983 2.165461 43 H 3.404185 3.867988 3.379518 2.166307 1.083304 44 H 2.716114 3.950518 4.873487 4.922906 3.996114 45 H 3.453903 4.477314 5.691411 6.104956 5.400443 46 H 3.319558 3.663768 4.763796 5.475645 5.252283 47 H 4.012876 4.735690 5.661602 5.993370 5.440162 48 H 2.672649 3.195697 3.950222 4.277157 3.896937 31 32 33 34 35 31 C 0.000000 32 H 6.483929 0.000000 33 H 3.058028 4.158280 0.000000 34 H 4.434146 4.814121 4.817077 0.000000 35 H 2.805567 7.113623 4.799775 3.531285 0.000000 36 H 7.828604 8.693441 8.580052 5.281667 5.211909 37 H 9.094944 8.248293 9.230079 5.663448 6.806638 38 H 10.988985 8.918141 10.804220 7.026520 8.930664 39 H 9.408762 7.054937 9.294823 4.979349 8.067562 40 H 7.100182 6.208607 7.414007 2.736085 5.613543 41 H 3.363486 5.185971 4.004700 3.177902 4.516093 42 H 3.384171 7.961048 4.658032 6.930641 6.036830 43 H 2.129966 8.021358 4.066510 6.552396 4.538952 44 H 2.769759 5.161916 2.731053 3.613376 2.597061 45 H 4.082221 4.579207 3.808977 2.518546 3.043975 46 H 4.256907 7.273133 6.134747 2.689250 3.057135 47 H 4.448003 8.510537 6.798322 3.945974 2.525968 48 H 3.098766 7.810726 5.670008 3.788959 2.475726 36 37 38 39 40 36 H 0.000000 37 H 2.316700 0.000000 38 H 4.714120 2.460132 0.000000 39 H 6.282429 4.948540 4.291517 0.000000 40 H 4.739771 4.288342 4.949277 2.474888 0.000000 41 H 8.239558 8.838555 10.122311 7.367861 5.472375 42 H 11.080162 12.219791 13.899454 11.591228 9.509635 43 H 9.681031 11.097953 13.068798 11.517206 9.215170 44 H 6.043291 7.053020 8.983049 8.205684 6.031965 45 H 4.831135 5.465746 7.258954 6.560919 4.499914 46 H 5.806016 6.889740 8.470704 6.395619 4.056809 47 H 5.370652 6.979097 8.883884 7.560637 5.167494 48 H 6.700224 8.116081 9.932175 8.098352 5.710619 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441464 5.919388 4.469399 0.000000 45 H 4.560384 7.160315 6.041327 1.774007 0.000000 46 H 3.499766 6.436999 6.087607 4.752846 4.375513 47 H 4.900834 6.914253 6.022179 4.939782 4.826472 48 H 3.547579 5.178792 4.598601 4.434794 4.737025 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771026 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338055 0.0735399 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1351675956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0940610326 Hartrees. 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-44707.chk" B after Tr= -0.000016 0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827039 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000400 -0.000000200 2 9 0.000000437 -0.000000364 -0.000000402 3 9 0.000000569 0.000000254 0.000000067 4 8 0.000000151 0.000000382 -0.000000206 5 7 0.000000400 0.000000400 0.000000172 6 7 -0.000000046 0.000000606 0.000000127 7 7 -0.000000448 0.000000373 0.000000119 8 7 0.000000421 -0.000000203 0.000000028 9 7 0.000000115 -0.000000190 0.000000418 10 6 -0.000000436 -0.000000501 0.000000829 11 6 -0.000000843 -0.000000320 -0.000000089 12 6 -0.000000097 0.000000130 -0.000000199 13 6 0.000000480 0.000000265 0.000000116 14 6 -0.000000200 -0.000000313 0.000000230 15 6 0.000000036 -0.000000095 -0.000000245 16 6 -0.000000133 0.000000011 -0.000000156 17 6 0.000000242 -0.000000351 -0.000000705 18 6 -0.000000611 -0.000000145 0.000000258 19 6 -0.000000665 0.000000569 -0.000000516 20 6 -0.000000008 0.000000085 0.000000010 21 6 -0.000000398 -0.000000333 -0.000000247 22 6 -0.000000123 -0.000000058 -0.000000075 23 6 0.000000150 -0.000000037 -0.000000176 24 6 -0.000000070 -0.000000077 0.000000370 25 6 0.000000091 -0.000000018 0.000000256 26 6 -0.000000299 0.000000132 -0.000000115 27 6 0.000000257 -0.000000108 0.000000308 28 6 0.000000453 0.000000241 0.000000093 29 6 -0.000000167 0.000000289 0.000000075 30 6 0.000000049 -0.000000112 0.000000459 31 6 -0.000000119 0.000000308 -0.000000156 32 1 -0.000000127 0.000000352 0.000000450 33 1 -0.000000125 0.000000078 0.000000164 34 1 -0.000000064 -0.000000041 0.000000114 35 1 0.000000241 -0.000000248 -0.000000174 36 1 -0.000000064 -0.000000425 -0.000000377 37 1 -0.000000261 -0.000000242 -0.000000189 38 1 -0.000000276 -0.000000092 -0.000000023 39 1 -0.000000042 0.000000194 0.000000185 40 1 0.000000085 -0.000000001 -0.000000052 41 1 0.000000241 0.000000213 0.000000053 42 1 0.000000383 0.000000241 -0.000000016 43 1 0.000000232 -0.000000052 -0.000000049 44 1 -0.000000321 -0.000000105 -0.000000021 45 1 -0.000000240 -0.000000092 0.000000073 46 1 0.000000413 -0.000000001 -0.000000040 47 1 0.000000431 -0.000000179 -0.000000371 48 1 0.000000298 -0.000000022 -0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000843 RMS 0.000000285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000678 RMS 0.000000156 Search for a local minimum. Step number 286 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 DE= 8.09D-11 DEPred=-4.74D-12 R=-1.71D+01 Trust test=-1.71D+01 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 1 1 -1 1 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00188 0.00243 0.00288 0.00338 0.00518 Eigenvalues --- 0.00730 0.00838 0.01046 0.01116 0.01343 Eigenvalues --- 0.01472 0.01519 0.01615 0.01639 0.01731 Eigenvalues --- 0.01819 0.01893 0.01967 0.02039 0.02076 Eigenvalues --- 0.02113 0.02185 0.02226 0.02281 0.02321 Eigenvalues --- 0.02385 0.02500 0.02589 0.02707 0.02890 Eigenvalues --- 0.03356 0.03588 0.03622 0.03915 0.04212 Eigenvalues --- 0.04426 0.04621 0.05083 0.05210 0.05327 Eigenvalues --- 0.05361 0.05559 0.05917 0.06204 0.06490 Eigenvalues --- 0.07130 0.07563 0.07982 0.08957 0.10555 Eigenvalues --- 0.11173 0.12210 0.12632 0.12819 0.13169 Eigenvalues --- 0.13588 0.14214 0.14501 0.14808 0.14904 Eigenvalues --- 0.15014 0.15288 0.15482 0.15666 0.15952 Eigenvalues --- 0.16448 0.16784 0.17082 0.18441 0.19635 Eigenvalues --- 0.19848 0.20169 0.20647 0.20846 0.21741 Eigenvalues --- 0.22145 0.22396 0.22645 0.22762 0.23202 Eigenvalues --- 0.23254 0.23950 0.24534 0.25236 0.25378 Eigenvalues --- 0.26556 0.26959 0.27589 0.28171 0.29352 Eigenvalues --- 0.30284 0.30778 0.31263 0.32124 0.32414 Eigenvalues --- 0.33321 0.33758 0.34272 0.34355 0.34885 Eigenvalues --- 0.35113 0.35145 0.35347 0.35527 0.35597 Eigenvalues --- 0.35740 0.35906 0.36118 0.36493 0.36557 Eigenvalues --- 0.36873 0.37336 0.37629 0.38359 0.39181 Eigenvalues --- 0.39679 0.40385 0.41732 0.42430 0.43664 Eigenvalues --- 0.44281 0.44600 0.45033 0.45719 0.46245 Eigenvalues --- 0.47264 0.48689 0.48934 0.49464 0.50070 Eigenvalues --- 0.50651 0.51120 0.52298 0.55016 0.57889 Eigenvalues --- 0.59639 0.64349 1.24292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 286 285 284 283 282 281 280 279 278 277 RFO step: Lambda=-2.24998536D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87687039D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 -0.00000 0.00000 0.00000 0.00000 3.28311 R2 3.25236 -0.00000 0.00000 -0.00000 -0.00000 3.25236 R3 2.56799 -0.00000 0.00000 -0.00000 -0.00000 2.56799 R4 2.53436 0.00000 0.00000 0.00000 0.00000 2.53436 R5 2.65095 -0.00000 0.00000 -0.00000 -0.00000 2.65095 R6 1.84004 0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55414 0.00000 0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 -0.00000 0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 -0.00000 0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 -0.00000 0.00000 -0.00000 -0.00000 2.48936 R11 2.56826 0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 0.00000 0.00000 -0.00000 -0.00000 2.48546 R13 2.45421 0.00000 0.00000 0.00000 0.00000 2.45421 R14 2.60921 0.00000 0.00000 -0.00000 -0.00000 2.60921 R15 2.18567 0.00000 0.00000 -0.00000 -0.00000 2.18567 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04205 R18 2.93059 -0.00000 0.00000 -0.00000 -0.00000 2.93058 R19 2.06057 0.00000 0.00000 0.00000 0.00000 2.06057 R20 2.05881 0.00000 0.00000 0.00000 0.00000 2.05881 R21 2.95057 0.00000 0.00000 0.00000 0.00000 2.95057 R22 2.87829 0.00000 0.00000 0.00000 0.00000 2.87829 R23 2.89797 0.00000 0.00000 -0.00000 -0.00000 2.89797 R24 2.84359 -0.00000 0.00000 0.00000 0.00000 2.84359 R25 2.06386 -0.00000 0.00000 -0.00000 -0.00000 2.06385 R26 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R28 2.06258 0.00000 0.00000 -0.00000 -0.00000 2.06258 R29 2.57710 -0.00000 0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 -0.00000 0.00000 -0.00000 -0.00000 2.03926 R31 2.78286 -0.00000 0.00000 -0.00000 -0.00000 2.78286 R32 2.71120 -0.00000 0.00000 -0.00000 -0.00000 2.71120 R33 2.64195 -0.00000 0.00000 -0.00000 -0.00000 2.64195 R34 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R35 2.61441 0.00000 0.00000 0.00000 0.00000 2.61441 R36 2.04903 0.00000 0.00000 -0.00000 -0.00000 2.04903 R37 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R38 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R39 2.63929 -0.00000 0.00000 -0.00000 -0.00000 2.63929 R40 2.61617 -0.00000 0.00000 -0.00000 -0.00000 2.61616 R41 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R42 2.04644 0.00000 0.00000 0.00000 0.00000 2.04644 R43 2.62958 0.00000 0.00000 0.00000 0.00000 2.62958 R44 2.63054 -0.00000 0.00000 -0.00000 -0.00000 2.63054 R45 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R46 2.04317 -0.00000 0.00000 0.00000 0.00000 2.04317 R47 2.61484 0.00000 0.00000 0.00000 0.00000 2.61484 R48 2.62515 0.00000 0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61111 -0.00000 0.00000 -0.00000 -0.00000 2.61110 R51 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55984 -0.00000 0.00000 -0.00000 -0.00000 1.55983 A2 1.87130 -0.00000 0.00000 -0.00000 -0.00000 1.87129 A3 1.91139 0.00000 0.00000 0.00000 0.00000 1.91139 A4 2.10248 0.00000 0.00000 0.00000 0.00000 2.10248 A5 2.26616 -0.00000 0.00000 -0.00000 -0.00000 2.26616 A6 1.78736 0.00000 0.00000 0.00000 0.00000 1.78736 A7 1.78766 0.00000 0.00000 0.00000 0.00000 1.78767 A8 1.96260 -0.00000 0.00000 -0.00000 -0.00000 1.96260 A9 2.00995 -0.00000 0.00000 -0.00000 -0.00000 2.00995 A10 2.12365 0.00000 0.00000 0.00000 0.00000 2.12365 A11 2.14956 0.00000 0.00000 -0.00000 -0.00000 2.14956 A12 1.92835 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A13 2.14303 0.00000 0.00000 0.00000 0.00000 2.14303 A14 2.21180 0.00000 0.00000 -0.00000 -0.00000 2.21180 A15 1.95291 -0.00000 0.00000 0.00000 0.00000 1.95291 A16 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A17 1.85398 0.00000 0.00000 -0.00000 -0.00000 1.85398 A18 1.92479 -0.00000 0.00000 -0.00000 -0.00000 1.92479 A19 1.91805 0.00000 0.00000 0.00000 0.00000 1.91806 A20 1.90135 -0.00000 0.00000 -0.00000 -0.00000 1.90135 A21 1.91807 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.501796D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003776 7.875847 6.630617 2 9 0 -2.037082 10.798574 2.859699 3 9 0 2.342593 9.517441 -0.057262 4 8 0 1.068594 8.394156 4.422528 5 7 0 1.132136 11.116282 5.112675 6 7 0 2.111212 10.810083 5.992708 7 7 0 2.805838 12.410441 4.557046 8 7 0 -0.505512 7.375329 6.474933 9 7 0 3.789775 4.383156 12.018236 10 6 0 3.087559 11.612186 5.620291 11 6 0 1.571237 12.065095 4.263149 12 6 0 -0.112789 10.386883 5.120415 13 6 0 -0.073828 9.166315 4.164553 14 6 0 -1.363119 8.304705 4.346906 15 6 0 -1.346706 7.084820 3.417735 16 6 0 -1.492447 7.846112 5.774239 17 6 0 -2.215780 7.205926 8.006252 18 6 0 -0.890225 7.012842 7.750482 19 6 0 3.003139 4.832232 11.299018 20 6 0 0.112347 6.461147 8.677360 21 6 0 -0.129559 6.399317 10.052941 22 6 0 0.812054 5.864707 10.914097 23 6 0 2.024156 5.386743 10.408798 24 6 0 2.280246 5.453837 9.037464 25 6 0 1.330432 5.987110 8.183019 26 6 0 0.038921 9.658081 2.727417 27 6 0 1.155305 9.346525 1.957399 28 6 0 1.257507 9.832323 0.665275 29 6 0 0.283491 10.631414 0.093073 30 6 0 -0.835490 10.950596 0.851889 31 6 0 -0.934497 10.461562 2.140393 32 1 0 4.036728 11.628229 6.136291 33 1 0 0.961940 12.462344 3.463982 34 1 0 0.964671 8.014304 5.313045 35 1 0 -2.224800 8.931017 4.106034 36 1 0 -2.763733 6.974740 8.906710 37 1 0 -1.055270 6.790074 10.460463 38 1 0 0.619988 5.822143 11.979962 39 1 0 3.222482 5.086057 8.647947 40 1 0 1.524380 6.036335 7.118734 41 1 0 1.942334 8.734952 2.376396 42 1 0 0.407588 10.991383 -0.920768 43 1 0 -1.632808 11.571857 0.462191 44 1 0 -0.928380 11.056385 4.845517 45 1 0 -0.261987 10.050221 6.145770 46 1 0 -0.449011 6.493715 3.603839 47 1 0 -2.225231 6.458712 3.588118 48 1 0 -1.343983 7.398753 2.372389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867921 0.000000 3 F 8.718155 5.415858 0.000000 4 O 4.661384 4.227161 4.790967 0.000000 5 N 5.469034 3.901382 5.545246 2.808970 0.000000 6 N 5.931254 5.198483 6.190848 3.064184 1.351594 7 N 7.655969 5.378939 5.465884 4.377974 2.187430 8 N 2.552661 5.209053 7.441097 2.779961 4.304923 9 N 9.347601 12.609070 13.201245 9.010423 10.004239 10 C 7.217018 5.877481 6.097339 3.983288 2.080211 11 C 6.639687 4.073538 5.074592 3.708618 1.347127 12 C 4.116287 2.997205 5.795962 2.419437 1.442886 13 C 4.041210 2.867278 4.877100 1.402822 2.481059 14 C 2.844470 2.980838 5.882154 2.434532 3.836360 15 C 3.700570 3.818375 5.621760 2.925345 5.026944 16 C 1.737349 4.184281 7.176858 2.947271 4.245011 17 C 1.721075 6.279017 9.546839 5.004206 5.905269 18 C 2.542827 6.290215 8.813909 4.101253 5.280737 19 C 8.193936 11.498833 12.302544 7.982223 9.014475 20 C 3.987575 7.568256 9.518853 4.770171 5.951238 21 C 4.706758 8.644932 10.865103 6.092332 6.946068 22 C 6.078934 9.865797 11.664293 6.971685 7.831857 23 C 6.763903 10.137577 11.256220 6.767057 7.853167 24 C 6.291258 9.239606 9.961466 5.604571 6.984655 25 C 4.976207 7.926416 9.021637 4.472552 5.981198 26 C 5.260164 2.372343 3.616784 2.351836 3.001820 27 C 6.426493 3.621316 2.344723 2.644123 3.617781 28 C 7.587598 4.074734 1.341128 4.027525 4.630727 29 C 7.819127 3.614861 2.345941 4.936181 5.113873 30 C 6.895596 2.344832 3.602874 4.786479 4.696094 31 C 5.579423 1.358923 4.057139 3.673511 3.678871 32 H 7.993336 6.950939 6.759114 4.712328 3.121944 33 H 6.840353 3.482445 4.793519 4.180950 2.135190 34 H 4.183747 4.773007 5.744414 0.973709 3.112950 35 H 2.844945 2.253077 6.207899 3.351840 4.130099 36 H 2.459718 7.191389 10.625097 6.067072 6.835559 37 H 4.432076 8.648910 11.384487 6.598526 7.218009 38 H 6.779738 10.723996 12.708948 7.995705 8.686186 39 H 7.114692 9.685024 9.807754 5.782467 7.295979 40 H 4.911849 7.314527 8.017636 3.610621 5.475763 41 H 6.580309 4.508644 2.587507 2.250826 3.716770 42 H 8.852536 4.506165 2.581162 5.977736 6.078076 43 H 7.320487 2.551362 4.504917 5.751489 5.429499 44 H 4.196388 2.288922 6.091376 3.354741 2.078626 45 H 3.532759 3.809102 6.748726 2.735427 2.036504 46 H 4.195056 4.648390 5.508143 2.566135 5.113193 47 H 3.445461 4.404588 6.596184 3.910430 5.940466 48 H 4.595110 3.503803 4.897233 3.318798 5.240263 6 7 8 9 10 6 N 0.000000 7 N 2.259374 0.000000 8 N 4.344804 6.324214 0.000000 9 N 8.968275 11.003398 7.624355 0.000000 10 C 1.317314 1.359068 5.620634 9.679136 0.000000 11 C 2.204088 1.315249 5.585587 11.138917 2.084753 12 C 2.426144 3.595908 3.325418 9.942568 3.463159 13 C 3.289152 4.355557 2.954968 9.974285 4.253919 14 C 4.588743 5.855034 2.475425 10.038932 5.689418 15 C 5.697830 6.848641 3.184096 10.375502 6.709024 16 C 4.671105 6.386698 1.298711 8.881521 5.931566 17 C 5.980566 8.012530 2.301880 7.754401 7.296118 18 C 5.149509 7.279628 1.380733 6.857942 6.443171 19 C 8.042833 10.145065 6.484579 1.156607 8.844368 20 C 5.487811 7.721786 2.463364 5.385441 6.688107 21 C 6.400111 8.657657 3.727745 4.825812 7.561233 22 C 7.096804 9.339909 4.870742 3.504417 8.138540 23 C 6.994430 9.175312 5.082222 2.591310 7.925703 24 C 6.163480 8.291244 4.244896 3.508566 7.089012 25 C 5.354265 7.522212 2.866251 4.830106 6.426239 26 C 4.035297 4.310320 4.421678 11.323120 4.634807 27 C 4.397667 4.343961 5.201158 11.523710 4.720551 28 C 5.483280 4.918323 6.549594 12.845058 5.573974 29 C 6.178849 5.427175 7.207826 13.912018 6.274938 30 C 5.927125 5.396166 6.671585 13.755422 6.210127 31 C 4.923225 4.860911 5.338268 12.523480 5.441559 32 H 2.097043 2.149641 6.231675 9.335381 1.080479 33 H 3.231910 2.144165 6.090727 12.101453 3.144947 34 H 3.097237 4.825707 1.979826 8.131791 4.188772 35 H 5.088362 6.133279 3.314785 10.929826 6.140260 36 H 6.853201 8.915522 3.342689 7.703659 8.157455 37 H 6.793226 9.019258 4.065613 5.629775 7.990186 38 H 7.934136 10.162838 5.829620 3.481335 8.947565 39 H 6.407004 8.399741 4.884741 3.489232 7.195504 40 H 4.939734 6.988104 2.515521 5.645364 5.981553 41 H 4.172816 4.360056 4.963722 10.738540 4.484737 42 H 7.122595 6.145875 8.282874 14.917295 7.095992 43 H 6.721949 6.096937 7.418538 14.650051 6.992102 44 H 3.258195 3.982596 4.047713 10.873861 4.127585 45 H 2.496576 4.184045 2.706049 9.111436 3.733004 46 H 5.558100 6.819845 3.003934 9.655249 6.540043 47 H 6.597062 7.853251 3.483005 10.561965 7.675530 48 H 6.056588 6.863727 4.187416 11.335416 6.923904 11 12 13 14 15 11 C 0.000000 12 C 2.527300 0.000000 13 C 3.334499 1.550799 0.000000 14 C 4.770533 2.548942 1.561376 0.000000 15 C 5.833717 3.914753 2.551584 1.533541 0.000000 16 C 5.428570 2.964197 2.519228 1.504764 2.480709 17 C 7.208595 4.782166 4.815572 3.914736 4.671664 18 C 6.614042 4.348081 4.261788 3.671085 4.357321 19 C 10.191570 8.873459 8.896774 8.913705 9.279543 20 C 7.281336 5.302259 5.264791 4.932396 5.493765 21 C 8.277406 6.342774 6.506343 6.140929 6.780658 22 C 9.124488 7.407574 7.565827 7.335732 7.895844 23 C 9.087052 7.585178 7.594557 7.532241 7.944881 24 C 8.185690 6.738311 6.562729 6.588087 6.884493 25 C 7.236385 5.551615 5.312942 5.228979 5.574941 26 C 3.240398 2.506114 1.523124 2.533789 3.003027 27 C 3.588885 3.563015 2.532740 3.624582 3.675317 28 C 4.245985 4.693988 3.802758 4.770294 4.680463 29 C 4.593828 5.048861 4.341790 5.120546 5.127304 30 C 4.321011 4.365820 3.838949 4.415232 4.667883 31 C 3.654601 3.092138 2.552576 3.115197 3.633718 32 H 3.127005 4.448756 5.181258 6.588327 7.550793 33 H 1.080609 2.864673 3.525254 4.844730 5.852328 34 H 4.228370 2.612883 1.929934 2.536999 3.130273 35 H 4.925141 2.758461 2.164594 1.092145 2.157139 36 H 8.140414 5.745107 5.875937 4.952003 5.670002 37 H 8.551672 6.507028 6.800605 6.305907 7.054915 38 H 9.971385 8.272073 8.529096 8.267972 8.875470 39 H 8.405953 7.187925 6.900361 7.063029 7.226870 40 H 6.671020 5.059730 4.591103 4.600672 4.799984 41 H 3.845438 3.805529 2.729192 3.872214 3.824279 42 H 5.420326 6.093613 5.424309 6.172685 6.096015 43 H 4.995644 5.041198 4.682364 5.083112 5.380576 44 H 2.757668 1.090408 2.183193 2.830080 4.241095 45 H 3.311297 1.089473 2.177593 2.737741 4.172816 46 H 5.962916 4.191636 2.756439 2.160423 1.090824 47 H 6.804437 4.716023 3.505985 2.174094 1.092176 48 H 5.817922 4.242217 2.819472 2.172517 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432062 0.000000 18 C 2.227676 1.363743 0.000000 19 C 7.734141 6.611645 5.701355 0.000000 20 C 3.594663 2.534809 1.472624 4.228845 0.000000 21 C 4.717835 3.031811 2.501269 3.717829 1.398058 22 C 5.971166 4.407064 3.771529 2.452554 2.418330 23 C 6.316179 5.201799 4.266668 1.434706 2.794143 24 C 5.532163 4.934316 3.760147 2.454301 2.417465 25 C 4.150512 3.753982 2.484055 3.720369 1.397432 26 C 3.861534 6.242021 5.752545 10.273643 6.754820 27 C 4.881609 7.248103 6.571916 10.538461 7.387222 28 C 6.132602 8.535316 7.922271 11.879589 8.767538 29 C 6.571721 8.977678 8.550297 12.907370 9.545177 30 C 5.856531 8.192231 7.943518 12.700864 9.071469 31 C 4.511844 6.830019 6.585494 11.448788 7.735060 32 H 6.708745 7.883360 6.941345 8.596954 6.968252 33 H 5.715847 7.639374 7.176466 11.125326 7.994716 34 H 2.505677 4.245245 3.222524 7.079039 3.802284 35 H 2.120441 4.264706 4.329259 9.791343 5.697327 36 H 3.491107 1.079131 2.201896 6.600780 2.930565 37 H 4.823591 2.746429 2.724127 4.583339 2.156613 38 H 6.860745 5.074131 4.646182 2.668898 3.401941 39 H 6.173059 5.871995 4.629504 2.672212 3.400689 40 H 3.766192 4.018013 2.680110 4.594711 2.145605 41 H 4.912545 7.164015 6.314258 9.796413 6.944148 42 H 7.637146 10.045070 9.628275 13.928216 10.617640 43 H 6.489895 8.735792 8.628744 13.577605 9.831273 44 H 3.389181 5.145257 4.979007 9.790025 6.073083 45 H 2.551503 3.920295 3.492200 8.027728 4.408008 46 H 2.761951 4.796869 4.202238 8.596141 5.104586 47 H 2.690906 4.480884 4.406196 9.457233 5.600415 48 H 3.434349 5.704175 5.410980 10.255203 6.538552 21 22 23 24 25 21 C 0.000000 22 C 1.383485 0.000000 23 C 2.406330 1.397485 0.000000 24 C 2.780699 2.417882 1.396654 0.000000 25 C 2.407924 2.782532 2.407444 1.384415 0.000000 26 C 8.019428 9.055890 9.010499 7.906699 6.701314 27 C 8.710609 9.615784 9.373415 8.157563 7.076346 28 C 10.091470 10.999034 10.737186 9.503193 8.444374 29 C 10.829600 11.836191 11.702592 10.525990 9.386845 30 C 10.289405 11.394240 11.422283 10.340494 9.114432 31 C 8.930744 10.057803 10.142679 9.109417 7.852640 32 H 7.748523 8.151327 7.826935 7.044512 6.582959 33 H 9.020313 9.952662 9.971103 9.051011 8.020832 34 H 5.125635 6.001319 5.830375 4.707231 3.532710 35 H 6.794502 8.060674 8.386915 7.530287 6.158577 36 H 2.929818 4.248297 5.263258 5.269912 4.273327 37 H 1.084300 2.132835 3.384504 3.864728 3.394565 38 H 2.146708 1.083868 2.151700 3.398588 3.866357 39 H 3.864562 3.398808 2.151046 1.083879 2.146605 40 H 3.387749 3.865442 3.390615 2.142933 1.082932 41 H 8.287175 9.077895 8.702682 7.433016 6.453055 42 H 11.907893 12.903892 12.743012 11.547193 10.429445 43 H 10.999883 12.156942 12.270452 11.237325 9.979046 44 H 7.031619 8.173756 8.474219 7.697808 6.476009 45 H 5.349078 6.434986 6.719218 5.995965 4.816124 46 H 6.457699 7.444851 7.324576 6.168830 4.938821 47 H 6.796271 7.952855 8.107285 7.141741 5.829087 48 H 7.839935 8.942179 8.942953 7.832046 6.550469 26 27 28 29 30 26 C 0.000000 27 C 1.391513 0.000000 28 C 2.401613 1.384207 0.000000 29 C 2.819035 2.426255 1.383716 0.000000 30 C 2.439835 2.785401 2.380335 1.389171 0.000000 31 C 1.392021 2.375725 2.716026 2.388275 1.381737 32 H 5.611092 5.565240 6.393853 7.183377 7.219598 33 H 3.042759 3.466339 3.851899 3.895590 3.512716 34 H 3.200701 3.615455 4.999272 5.878893 5.635983 35 H 2.748388 4.026709 4.977713 5.028590 4.074106 36 H 7.296495 8.323289 9.605072 10.016837 9.187257 37 H 8.320019 9.150092 10.514273 11.136918 10.472963 38 H 10.033027 10.637650 12.021236 12.827331 12.339102 39 H 8.129645 8.196843 9.492693 10.610114 10.565911 40 H 5.882796 6.142715 7.491854 8.486133 8.306160 41 H 2.144380 1.081201 2.145029 3.400279 3.866459 42 H 3.901650 3.398307 2.140401 1.082983 2.165461 43 H 3.404184 3.867987 3.379518 2.166306 1.083303 44 H 2.716113 3.950517 4.873484 4.922901 3.996109 45 H 3.453904 4.477315 5.691411 6.104954 5.400440 46 H 3.319549 3.663758 4.763787 5.475636 5.252274 47 H 4.012873 4.735687 5.661601 5.993369 5.440161 48 H 2.672645 3.195696 3.950222 4.277154 3.896931 31 32 33 34 35 31 C 0.000000 32 H 6.483933 0.000000 33 H 3.058021 4.158281 0.000000 34 H 4.434145 4.814116 4.817063 0.000000 35 H 2.805565 7.113622 4.799771 3.531284 0.000000 36 H 7.828607 8.693471 8.580077 5.281677 5.211906 37 H 9.094943 8.248312 9.230088 5.663463 6.806630 38 H 10.988983 8.918141 10.804217 7.026532 8.930658 39 H 9.408762 7.054887 9.294791 4.979348 8.067563 40 H 7.100183 6.208571 7.413982 2.736082 5.613546 41 H 3.363486 5.185975 4.004680 3.177903 4.516093 42 H 3.384170 7.961050 4.658012 6.930640 6.036829 43 H 2.129965 8.021360 4.066501 6.552394 4.538951 44 H 2.769756 5.161918 2.731056 3.613375 2.597061 45 H 4.082220 4.579208 3.808978 2.518547 3.043973 46 H 4.256899 7.273129 6.134727 2.689252 3.057134 47 H 4.448001 8.510535 6.798313 3.945975 2.525971 48 H 3.098758 7.810728 5.669992 3.788964 2.475721 36 37 38 39 40 36 H 0.000000 37 H 2.316700 0.000000 38 H 4.714120 2.460133 0.000000 39 H 6.282425 4.948541 4.291518 0.000000 40 H 4.739766 4.288341 4.949277 2.474888 0.000000 41 H 8.239564 8.838570 10.122328 7.367873 5.472384 42 H 11.080164 12.219795 13.899460 11.591239 9.509644 43 H 9.681031 11.097948 13.068792 11.517206 9.215172 44 H 6.043313 7.053023 8.983041 8.205665 6.031952 45 H 4.831160 5.465751 7.258948 6.560895 4.499894 46 H 5.806011 6.889751 8.470726 6.395654 4.056841 47 H 5.370631 6.979092 8.883891 7.560663 5.167517 48 H 6.700211 8.116082 9.932186 8.098382 5.710646 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949126 2.532339 0.000000 44 H 4.441464 5.919382 4.469393 0.000000 45 H 4.560388 7.160313 6.041323 1.774007 0.000000 46 H 3.499756 6.436991 6.087598 4.752843 4.375515 47 H 4.900830 6.914254 6.022179 4.939784 4.826473 48 H 3.547580 5.178791 4.598595 4.434789 4.737024 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338057 0.0735400 0.0655827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1351803772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0940738030 Hartrees. 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-44707.chk" B after Tr= 0.000021 -0.000008 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RCAM-B3LYP) = -1794.79827039 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000220 -0.000000304 -0.000000151 2 9 -0.000000235 0.000000040 -0.000000102 3 9 0.000000107 0.000000459 0.000000270 4 8 0.000000237 -0.000000131 0.000000429 5 7 -0.000000458 -0.000000288 0.000000126 6 7 -0.000000315 -0.000000007 0.000000405 7 7 0.000000105 0.000000417 0.000000690 8 7 -0.000000122 0.000000362 -0.000000891 9 7 0.000000259 -0.000000316 0.000000605 10 6 -0.000000112 0.000000417 -0.000000185 11 6 0.000000029 0.000000004 0.000000114 12 6 -0.000000623 0.000000138 0.000000405 13 6 -0.000000001 -0.000000152 -0.000000104 14 6 0.000000214 0.000000047 0.000000230 15 6 0.000000282 -0.000000240 -0.000000188 16 6 0.000000399 -0.000000429 -0.000000481 17 6 -0.000000472 -0.000000204 -0.000000295 18 6 -0.000000063 -0.000000286 0.000000000 19 6 -0.000000475 0.000000565 -0.000000205 20 6 -0.000000018 -0.000000220 -0.000000191 21 6 0.000000381 -0.000000354 0.000000495 22 6 0.000000065 -0.000000161 -0.000000355 23 6 -0.000000749 0.000000250 -0.000000107 24 6 -0.000000204 0.000000037 0.000000533 25 6 0.000000191 -0.000000068 -0.000000240 26 6 0.000000848 -0.000000257 0.000000006 27 6 -0.000000090 0.000000132 0.000000449 28 6 0.000000192 0.000000182 0.000000039 29 6 0.000000566 0.000000162 -0.000000099 30 6 0.000000248 0.000000185 -0.000000493 31 6 0.000000096 -0.000000068 0.000000264 32 1 -0.000000499 0.000000352 0.000000340 33 1 -0.000000350 0.000000204 0.000000026 34 1 0.000000079 0.000000154 -0.000000071 35 1 -0.000000042 -0.000000163 -0.000000153 36 1 -0.000000326 -0.000000437 0.000000083 37 1 -0.000000436 -0.000000175 -0.000000093 38 1 -0.000000255 -0.000000231 -0.000000329 39 1 0.000000041 0.000000151 0.000000081 40 1 0.000000091 0.000000085 0.000000038 41 1 0.000000144 0.000000344 0.000000115 42 1 0.000000312 0.000000135 0.000000077 43 1 -0.000000078 0.000000079 -0.000000155 44 1 -0.000000073 -0.000000086 0.000000023 45 1 -0.000000129 -0.000000047 -0.000000321 46 1 0.000000287 -0.000000006 -0.000000155 47 1 0.000000346 -0.000000154 -0.000000254 48 1 0.000000385 -0.000000117 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000891 RMS 0.000000293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000732 RMS 0.000000160 Search for a local minimum. Step number 287 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 DE= -3.46D-11 DEPred=-2.50D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 1 1 -1 1 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00098 0.00243 0.00296 0.00369 0.00606 Eigenvalues --- 0.00677 0.00829 0.01005 0.01263 0.01356 Eigenvalues --- 0.01459 0.01568 0.01598 0.01648 0.01777 Eigenvalues --- 0.01819 0.01927 0.02020 0.02023 0.02083 Eigenvalues --- 0.02134 0.02173 0.02240 0.02266 0.02320 Eigenvalues --- 0.02362 0.02430 0.02596 0.02696 0.02873 Eigenvalues --- 0.02930 0.03542 0.03692 0.03710 0.04071 Eigenvalues --- 0.04466 0.04684 0.04969 0.05325 0.05377 Eigenvalues --- 0.05603 0.05716 0.06105 0.06134 0.06628 Eigenvalues --- 0.07143 0.07646 0.07889 0.08594 0.10416 Eigenvalues --- 0.11124 0.11908 0.12833 0.13303 0.13361 Eigenvalues --- 0.13594 0.14007 0.14281 0.14517 0.14856 Eigenvalues --- 0.15046 0.15185 0.15562 0.15600 0.15942 Eigenvalues --- 0.16336 0.16819 0.17499 0.17700 0.19255 Eigenvalues --- 0.19890 0.19965 0.20483 0.20921 0.21632 Eigenvalues --- 0.21922 0.22471 0.22526 0.22666 0.22904 Eigenvalues --- 0.23000 0.23950 0.24610 0.24856 0.26065 Eigenvalues --- 0.27179 0.27487 0.27836 0.28585 0.28934 Eigenvalues --- 0.30172 0.30425 0.31431 0.31987 0.32950 Eigenvalues --- 0.33383 0.33998 0.34093 0.34351 0.34870 Eigenvalues --- 0.35172 0.35249 0.35454 0.35475 0.35655 Eigenvalues --- 0.35676 0.35889 0.36285 0.36507 0.36879 Eigenvalues --- 0.37290 0.37462 0.38433 0.38658 0.38901 Eigenvalues --- 0.39628 0.40353 0.41977 0.42790 0.43454 Eigenvalues --- 0.43937 0.44237 0.45465 0.46395 0.46975 Eigenvalues --- 0.47963 0.48576 0.49147 0.49399 0.49907 Eigenvalues --- 0.50542 0.51155 0.53956 0.55666 0.56522 Eigenvalues --- 0.61353 0.64537 1.27419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 287 286 285 284 283 282 281 280 279 278 RFO step: Lambda=-1.71499576D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.81367328D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 0.00000 0.00000 0.00000 0.00000 3.28311 R2 3.25236 -0.00000 0.00000 0.00000 0.00000 3.25236 R3 2.56799 0.00000 0.00000 0.00000 0.00000 2.56799 R4 2.53436 -0.00000 0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 0.00000 0.00000 0.00000 0.00000 2.65095 R6 1.84004 -0.00000 0.00000 0.00000 0.00000 1.84004 R7 2.55414 0.00000 0.00000 -0.00000 -0.00000 2.55414 R8 2.54570 0.00000 0.00000 0.00000 0.00000 2.54570 R9 2.72666 0.00000 0.00000 -0.00000 -0.00000 2.72666 R10 2.48936 0.00000 0.00000 0.00000 0.00000 2.48936 R11 2.56827 -0.00000 0.00000 -0.00000 -0.00000 2.56827 R12 2.48546 0.00000 0.00000 0.00000 0.00000 2.48546 R13 2.45421 -0.00000 0.00000 -0.00000 -0.00000 2.45421 R14 2.60921 0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 0.00000 0.00000 0.00000 0.00000 2.18567 R16 2.04181 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.61441 R36 2.04903 0.00000 0.00000 0.00000 0.00000 2.04903 R37 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 0.00000 -0.00000 -0.00000 2.63929 R40 2.61616 0.00000 0.00000 0.00000 0.00000 2.61617 R41 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R42 2.04644 -0.00000 0.00000 0.00000 0.00000 2.04645 R43 2.62958 -0.00000 0.00000 -0.00000 -0.00000 2.62958 R44 2.63054 0.00000 0.00000 0.00000 0.00000 2.63054 R45 2.61577 0.00000 0.00000 0.00000 0.00000 2.61577 R46 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R47 2.61484 -0.00000 0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 0.00000 0.00000 0.00000 0.00000 2.62515 R49 2.04654 -0.00000 0.00000 0.00000 0.00000 2.04654 R50 2.61110 0.00000 0.00000 0.00000 0.00000 2.61111 R51 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 0.00000 0.00000 0.00000 0.00000 1.55983 A2 1.87129 -0.00000 0.00000 0.00000 0.00000 1.87130 A3 1.91139 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-0.00000 0.00000 0.00000 0.00000 3.13450 D122 0.00165 -0.00000 0.00000 0.00000 0.00000 0.00165 D123 -0.00727 -0.00000 0.00000 0.00000 0.00000 -0.00727 D124 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.511266D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003775 7.875856 6.630623 2 9 0 -2.037083 10.798573 2.859688 3 9 0 2.342603 9.517433 -0.057254 4 8 0 1.068592 8.394159 4.422535 5 7 0 1.132125 11.116285 5.112678 6 7 0 2.111195 10.810093 5.992719 7 7 0 2.805828 12.410449 4.557058 8 7 0 -0.505513 7.375330 6.474931 9 7 0 3.789779 4.383144 12.018224 10 6 0 3.087542 11.612198 5.620307 11 6 0 1.571230 12.065096 4.263151 12 6 0 -0.112799 10.386887 5.120413 13 6 0 -0.073831 9.166315 4.164554 14 6 0 -1.363121 8.304703 4.346905 15 6 0 -1.346706 7.084815 3.417737 16 6 0 -1.492449 7.846112 5.774239 17 6 0 -2.215777 7.205936 8.006256 18 6 0 -0.890223 7.012846 7.750481 19 6 0 3.003145 4.832225 11.299007 20 6 0 0.112350 6.461148 8.677356 21 6 0 -0.129543 6.399336 10.052941 22 6 0 0.812070 5.864723 10.914093 23 6 0 2.024160 5.386738 10.408789 24 6 0 2.280239 5.453811 9.037451 25 6 0 1.330424 5.987089 8.183008 26 6 0 0.038922 9.658080 2.727418 27 6 0 1.155308 9.346522 1.957405 28 6 0 1.257515 9.832319 0.665280 29 6 0 0.283503 10.631411 0.093073 30 6 0 -0.835481 10.950595 0.851884 31 6 0 -0.934493 10.461562 2.140388 32 1 0 4.036706 11.628246 6.136315 33 1 0 0.961937 12.462341 3.463979 34 1 0 0.964667 8.014306 5.313052 35 1 0 -2.224803 8.931014 4.106031 36 1 0 -2.763727 6.974752 8.906718 37 1 0 -1.055245 6.790112 10.460467 38 1 0 0.620013 5.822172 11.979960 39 1 0 3.222467 5.086014 8.647930 40 1 0 1.524364 6.036300 7.118721 41 1 0 1.942335 8.734950 2.376405 42 1 0 0.407606 10.991378 -0.920769 43 1 0 -1.632797 11.571856 0.462182 44 1 0 -0.928388 11.056388 4.845508 45 1 0 -0.262004 10.050228 6.145767 46 1 0 -0.449014 6.493709 3.603848 47 1 0 -2.225233 6.458710 3.588118 48 1 0 -1.343977 7.398745 2.372391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867928 0.000000 3 F 8.718154 5.415858 0.000000 4 O 4.661380 4.227164 4.790966 0.000000 5 N 5.469022 3.901383 5.545248 2.808969 0.000000 6 N 5.931238 5.198484 6.190855 3.064186 1.351593 7 N 7.655958 5.378940 5.465893 4.377976 2.187431 8 N 2.552661 5.209057 7.441089 2.779954 4.304920 9 N 9.347601 12.609078 13.201227 9.010416 10.004243 10 C 7.217003 5.877482 6.097349 3.983289 2.080210 11 C 6.639678 4.073538 5.074593 3.708615 1.347127 12 C 4.116278 2.997204 5.795963 2.419439 1.442885 13 C 4.041206 2.867281 4.877099 1.402822 2.481058 14 C 2.844472 2.980843 5.882152 2.434533 3.836359 15 C 3.700575 3.818381 5.621760 2.925348 5.026945 16 C 1.737350 4.184287 7.176854 2.947268 4.245006 17 C 1.721076 6.279024 9.546834 5.004199 5.905258 18 C 2.542827 6.290221 8.813901 4.101245 5.280730 19 C 8.193936 11.498840 12.302526 7.982214 9.014477 20 C 3.987575 7.568262 9.518840 4.770161 5.951233 21 C 4.706760 8.644934 10.865085 6.092316 6.946050 22 C 6.078935 9.865799 11.664273 6.971670 7.831843 23 C 6.763902 10.137583 11.256203 6.767047 7.853167 24 C 6.291258 9.239616 9.961454 5.604568 6.984670 25 C 4.976206 7.926426 9.021627 4.472550 5.981213 26 C 5.260165 2.372345 3.616783 2.351837 3.001819 27 C 6.426492 3.621316 2.344723 2.644122 3.617782 28 C 7.587599 4.074733 1.341128 4.027525 4.630728 29 C 7.819133 3.614861 2.345940 4.936183 5.113873 30 C 6.895603 2.344832 3.602873 4.786482 4.696093 31 C 5.579427 1.358923 4.057138 3.673513 3.678869 32 H 7.993319 6.950940 6.759128 4.712331 3.121943 33 H 6.840348 3.482444 4.793516 4.180946 2.135191 34 H 4.183741 4.773012 5.744413 0.973709 3.112952 35 H 2.844946 2.253084 6.207899 3.351841 4.130098 36 H 2.459720 7.191397 10.625093 6.067065 6.835546 37 H 4.432078 8.648908 11.384467 6.598505 7.217978 38 H 6.779739 10.723996 12.708925 7.995687 8.686164 39 H 7.114691 9.685037 9.807745 5.782470 7.296006 40 H 4.911847 7.314541 8.017632 3.610630 5.475793 41 H 6.580305 4.508645 2.587506 2.250825 3.716772 42 H 8.852542 4.506166 2.581160 5.977737 6.078076 43 H 7.320495 2.551362 4.504916 5.751492 5.429498 44 H 4.196385 2.288920 6.091373 3.354743 2.078625 45 H 3.532745 3.809100 6.748726 2.735431 2.036503 46 H 4.195057 4.648397 5.508148 2.566142 5.113196 47 H 3.445470 4.404591 6.596184 3.910434 5.940467 48 H 4.595117 3.503810 4.897231 3.318799 5.240263 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344800 6.324210 0.000000 9 N 8.968279 11.003398 7.624357 0.000000 10 C 1.317314 1.359068 5.620630 9.679137 0.000000 11 C 2.204088 1.315250 5.585583 11.138918 2.084752 12 C 2.426144 3.595908 3.325419 9.942577 3.463159 13 C 3.289154 4.355560 2.954965 9.974284 4.253921 14 C 4.588742 5.855036 2.475423 10.038931 5.689418 15 C 5.697833 6.848647 3.184091 10.375494 6.709029 16 C 4.671099 6.386695 1.298710 8.881522 5.931561 17 C 5.980549 8.012517 2.301881 7.754401 7.296101 18 C 5.149497 7.279619 1.380734 6.857943 6.443159 19 C 8.042834 10.145062 6.484580 1.156607 8.844365 20 C 5.487803 7.721778 2.463364 5.385441 6.688096 21 C 6.400084 8.657633 3.727744 4.825811 7.561204 22 C 7.096783 9.339887 4.870742 3.504416 8.138514 23 C 6.994428 9.175308 5.082223 2.591311 7.925699 24 C 6.163499 8.291259 4.244898 3.508568 7.089030 25 C 5.354282 7.522226 2.866254 4.830108 6.426255 26 C 4.035299 4.310323 4.421674 11.323115 4.634810 27 C 4.397673 4.343968 5.201150 11.523699 4.720558 28 C 5.483286 4.918330 6.549588 12.845046 5.573981 29 C 6.178852 5.427178 7.207823 13.912010 6.274942 30 C 5.927127 5.396167 6.671585 13.755420 6.210128 31 C 4.923225 4.860911 5.338268 12.523480 5.441559 32 H 2.097042 2.149640 6.231670 9.335380 1.080478 33 H 3.231911 2.144166 6.090724 12.101455 3.144947 34 H 3.097241 4.825710 1.979818 8.131785 4.188775 35 H 5.088360 6.133281 3.314784 10.929827 6.140260 36 H 6.853181 8.915507 3.342691 7.703657 8.157435 37 H 6.793185 9.019219 4.065610 5.629774 7.990141 38 H 7.934105 10.162807 5.829619 3.481333 8.947530 39 H 6.407039 8.399772 4.884744 3.489234 7.195539 40 H 4.939773 6.988136 2.515526 5.645366 5.981590 41 H 4.172825 4.360065 4.963712 10.738526 4.484748 42 H 7.122598 6.145878 8.282871 14.917285 7.095995 43 H 6.721949 6.096937 7.418540 14.650052 6.992102 44 H 3.258193 3.982594 4.047719 10.873874 4.127583 45 H 2.496576 4.184045 2.706054 9.111451 3.733004 46 H 5.558106 6.819854 3.003925 9.655236 6.540051 47 H 6.597064 7.853255 3.483004 10.561961 7.675534 48 H 6.056590 6.863732 4.187410 11.335405 6.923908 11 12 13 14 15 11 C 0.000000 12 C 2.527299 0.000000 13 C 3.334498 1.550800 0.000000 14 C 4.770533 2.548942 1.561376 0.000000 15 C 5.833718 3.914755 2.551585 1.533541 0.000000 16 C 5.428567 2.964196 2.519225 1.504763 2.480708 17 C 7.208585 4.782160 4.815568 3.914736 4.671666 18 C 6.614034 4.348079 4.261783 3.671084 4.357319 19 C 10.191569 8.873466 8.896771 8.913703 9.279536 20 C 7.281330 5.302260 5.264787 4.932395 5.493760 21 C 8.277387 6.342765 6.506334 6.140927 6.780656 22 C 9.124472 7.407569 7.565818 7.335729 7.895840 23 C 9.087050 7.585183 7.594553 7.532239 7.944873 24 C 8.185702 6.738327 6.562733 6.588086 6.884482 25 C 7.236397 5.551631 5.312945 5.228978 5.574929 26 C 3.240396 2.506113 1.523124 2.533790 3.003031 27 C 3.588886 3.563015 2.532739 3.624581 3.675318 28 C 4.245985 4.693988 3.802757 4.770294 4.680466 29 C 4.593826 5.048861 4.341791 5.120550 5.127311 30 C 4.321008 4.365819 3.838951 4.415237 4.667891 31 C 3.654599 3.092136 2.552577 3.115201 3.633725 32 H 3.127004 4.448755 5.181261 6.588327 7.550798 33 H 1.080609 2.864672 3.525253 4.844730 5.852329 34 H 4.228370 2.612888 1.929935 2.536999 3.130274 35 H 4.925141 2.758459 2.164595 1.092145 2.157139 36 H 8.140403 5.745101 5.875934 4.952005 5.670006 37 H 8.551640 6.507009 6.800591 6.305903 7.054916 38 H 9.971362 8.272062 8.529084 8.267968 8.875466 39 H 8.405977 7.187950 6.900369 7.063030 7.226857 40 H 6.671047 5.059758 4.591114 4.600672 4.799970 41 H 3.845440 3.805530 2.729191 3.872212 3.824279 42 H 5.420324 6.093612 5.424311 6.172689 6.096021 43 H 4.995642 5.041196 4.682367 5.083118 5.380584 44 H 2.757666 1.090408 2.183195 2.830082 4.241097 45 H 3.311296 1.089473 2.177594 2.737740 4.172816 46 H 5.962920 4.191640 2.756443 2.160423 1.090823 47 H 6.804437 4.716024 3.505986 2.174095 1.092176 48 H 5.817923 4.242218 2.819472 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611645 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228846 0.000000 21 C 4.717836 3.031814 2.501270 3.717828 1.398058 22 C 5.971165 4.407065 3.771529 2.452554 2.418330 23 C 6.316179 5.201798 4.266668 1.434707 2.794142 24 C 5.532164 4.934314 3.760148 2.454302 2.417464 25 C 4.150513 3.753981 2.484056 3.720370 1.397432 26 C 3.861533 6.242020 5.752541 10.273638 6.754815 27 C 4.881605 7.248098 6.571908 10.538450 7.387212 28 C 6.132600 8.535313 7.922265 11.879576 8.767529 29 C 6.571722 8.977680 8.550295 12.907361 9.545172 30 C 5.856534 8.192236 7.943520 12.700862 9.071468 31 C 4.511847 6.830022 6.585495 11.448787 7.735060 32 H 6.708740 7.883340 6.941331 8.596950 6.968240 33 H 5.715845 7.639368 7.176461 11.125326 7.994712 34 H 2.505673 4.245236 3.222514 7.079032 3.802274 35 H 2.120441 4.264708 4.329260 9.791344 5.697327 36 H 3.491109 1.079132 2.201897 6.600779 2.930566 37 H 4.823590 2.746433 2.724126 4.583339 2.156613 38 H 6.860744 5.074133 4.646182 2.668896 3.401941 39 H 6.173061 5.871993 4.629505 2.672213 3.400688 40 H 3.766194 4.018012 2.680111 4.594712 2.145605 41 H 4.912540 7.164008 6.314248 9.796398 6.944135 42 H 7.637148 10.045073 9.628274 13.928206 10.617635 43 H 6.489900 8.735798 8.628748 13.577605 9.831275 44 H 3.389185 5.145258 4.979011 9.790036 6.073091 45 H 2.551500 3.920287 3.492199 8.027742 4.408014 46 H 2.761947 4.796866 4.202230 8.596127 5.104574 47 H 2.690907 4.480891 4.406199 9.457230 5.600415 48 H 3.434349 5.704178 5.410977 10.255193 6.538545 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417882 1.396654 0.000000 25 C 2.407925 2.782533 2.407445 1.384415 0.000000 26 C 8.019419 9.055880 9.010493 7.906699 6.701314 27 C 8.710595 9.615769 9.373404 8.157557 7.076341 28 C 10.091456 10.999019 10.737174 9.503186 8.444368 29 C 10.829591 11.836181 11.702584 10.525987 9.386843 30 C 10.289400 11.394234 11.422280 10.340496 9.114435 31 C 8.930740 10.057799 10.142678 9.109421 7.852644 32 H 7.748489 8.151297 7.826928 7.044531 6.582976 33 H 9.020298 9.952649 9.971102 9.051022 8.020843 34 H 5.125619 6.001304 5.830367 4.707230 3.532710 35 H 6.794502 8.060673 8.386915 7.530289 6.158578 36 H 2.929822 4.248299 5.263256 5.269909 4.273325 37 H 1.084301 2.132836 3.384503 3.864728 3.394567 38 H 2.146707 1.083867 2.151699 3.398587 3.866358 39 H 3.864562 3.398808 2.151046 1.083880 2.146605 40 H 3.387750 3.865443 3.390616 2.142934 1.082932 41 H 8.287157 9.077875 8.702667 7.433007 6.453047 42 H 11.907883 12.903881 12.743003 11.547188 10.429442 43 H 10.999881 12.156940 12.270453 11.237329 9.979051 44 H 7.031618 8.173757 8.474230 7.697827 6.476028 45 H 5.349072 6.434985 6.719230 5.995989 4.816148 46 H 6.457691 7.444840 7.324561 6.168813 4.938803 47 H 6.796277 7.952857 8.107282 7.141732 5.829077 48 H 7.839932 8.942172 8.942942 7.832033 6.550456 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401612 1.384208 0.000000 29 C 2.819037 2.426255 1.383715 0.000000 30 C 2.439837 2.785402 2.380334 1.389171 0.000000 31 C 1.392022 2.375724 2.716025 2.388276 1.381738 32 H 5.611097 5.565251 6.393863 7.183383 7.219600 33 H 3.042755 3.466336 3.851896 3.895585 3.512710 34 H 3.200703 3.615455 4.999272 5.878895 5.635987 35 H 2.748390 4.026710 4.977716 5.028596 4.074113 36 H 7.296494 8.323286 9.605070 10.016841 9.187263 37 H 8.320005 9.150074 10.514256 11.136906 10.472955 38 H 10.033014 10.637631 12.021217 12.827318 12.339095 39 H 8.129649 8.196841 9.492689 10.610114 10.565916 40 H 5.882803 6.142716 7.491854 8.486136 8.306167 41 H 2.144379 1.081200 2.145028 3.400279 3.866459 42 H 3.901651 3.398307 2.140400 1.082983 2.165462 43 H 3.404186 3.867988 3.379518 2.166307 1.083304 44 H 2.716110 3.950515 4.873481 4.922897 3.996105 45 H 3.453903 4.477316 5.691411 6.104953 5.400438 46 H 3.319556 3.663764 4.763794 5.475646 5.252284 47 H 4.012876 4.735688 5.661604 5.993374 5.440167 48 H 2.672648 3.195696 3.950223 4.277161 3.896940 31 32 33 34 35 31 C 0.000000 32 H 6.483934 0.000000 33 H 3.058015 4.158280 0.000000 34 H 4.434148 4.814121 4.817063 0.000000 35 H 2.805571 7.113621 4.799772 3.531284 0.000000 36 H 7.828611 8.693447 8.580071 5.281669 5.211909 37 H 9.094935 8.248260 9.230063 5.663442 6.806628 38 H 10.988976 8.918098 10.804198 7.026514 8.930657 39 H 9.408769 7.054927 9.294813 4.979354 8.067566 40 H 7.100192 6.208611 7.414005 2.736094 5.613548 41 H 3.363486 5.185989 4.004678 3.177902 4.516092 42 H 3.384171 7.961055 4.658007 6.930642 6.036836 43 H 2.129966 8.021361 4.066497 6.552398 4.538959 44 H 2.769752 5.161915 2.731054 3.613380 2.597062 45 H 4.082217 4.579207 3.808977 2.518555 3.043968 46 H 4.256907 7.273138 6.134730 2.689253 3.057134 47 H 4.448006 8.510540 6.798313 3.945977 2.525970 48 H 3.098766 7.810733 5.669992 3.788962 2.475724 36 37 38 39 40 36 H 0.000000 37 H 2.316708 0.000000 38 H 4.714122 2.460133 0.000000 39 H 6.282421 4.948541 4.291517 0.000000 40 H 4.739762 4.288342 4.949277 2.474889 0.000000 41 H 8.239557 8.838549 10.122306 7.367869 5.472383 42 H 11.080168 12.219783 13.899446 11.591236 9.509645 43 H 9.681041 11.097943 13.068788 11.517213 9.215181 44 H 6.043314 7.053012 8.983038 8.205692 6.031979 45 H 4.831151 5.465732 7.258941 6.560928 4.499931 46 H 5.806008 6.889746 8.470716 6.395634 4.056818 47 H 5.370641 6.979103 8.883896 7.560650 5.167501 48 H 6.700216 8.116081 9.932181 8.098366 5.710629 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441463 5.919379 4.469389 0.000000 45 H 4.560390 7.160312 6.041321 1.774006 0.000000 46 H 3.499760 6.437001 6.087609 4.752847 4.375518 47 H 4.900831 6.914259 6.022185 4.939785 4.826473 48 H 3.547577 5.178798 4.598605 4.434790 4.737024 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338054 0.0735400 0.0655828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.1353094281 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.217000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.378000 Nuclear repulsion after empirical dispersion term = 3131.0942028552 Hartrees. 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-44707.chk" B after Tr= 0.000006 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. SCF Done: E(RCAM-B3LYP) = -1794.79827039 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000345 -0.000000315 2 9 0.000000193 -0.000000095 -0.000000089 3 9 0.000000497 0.000000338 0.000000135 4 8 -0.000000015 0.000000321 -0.000000176 5 7 -0.000000409 0.000000244 -0.000000247 6 7 -0.000000028 0.000000110 0.000000254 7 7 -0.000000700 -0.000000326 0.000000336 8 7 0.000000184 -0.000000325 0.000000101 9 7 0.000000081 -0.000000029 0.000000390 10 6 0.000000128 0.000000489 0.000000348 11 6 -0.000000004 0.000000616 0.000000172 12 6 -0.000000365 -0.000000417 -0.000000154 13 6 0.000000235 0.000000164 0.000000296 14 6 -0.000000077 0.000000106 -0.000000226 15 6 0.000000301 -0.000000022 -0.000000197 16 6 -0.000000196 -0.000000151 -0.000000036 17 6 -0.000000152 -0.000000347 -0.000000092 18 6 0.000000088 -0.000000371 0.000000170 19 6 -0.000000535 0.000000224 -0.000000283 20 6 -0.000000248 -0.000000095 0.000000061 21 6 -0.000000495 0.000000016 -0.000000755 22 6 -0.000000389 -0.000000144 0.000000066 23 6 0.000000367 -0.000000125 -0.000000027 24 6 0.000000097 0.000000142 -0.000000043 25 6 -0.000000090 0.000000119 0.000000284 26 6 -0.000000243 0.000000069 -0.000000149 27 6 0.000000302 0.000000356 -0.000000267 28 6 0.000000250 0.000000102 0.000000272 29 6 0.000000224 0.000000181 0.000000050 30 6 0.000000075 -0.000000004 0.000000290 31 6 0.000000035 -0.000000212 -0.000000171 32 1 -0.000000324 0.000000269 0.000000395 33 1 -0.000000080 0.000000001 0.000000352 34 1 -0.000000160 0.000000216 0.000000027 35 1 0.000000094 -0.000000171 -0.000000222 36 1 -0.000000048 -0.000000311 -0.000000549 37 1 -0.000000075 -0.000000381 -0.000000201 38 1 -0.000000314 -0.000000181 0.000000135 39 1 -0.000000026 0.000000232 0.000000182 40 1 0.000000118 0.000000078 0.000000107 41 1 0.000000372 0.000000094 0.000000229 42 1 0.000000258 0.000000175 0.000000079 43 1 0.000000227 -0.000000105 -0.000000027 44 1 -0.000000238 -0.000000083 -0.000000047 45 1 -0.000000145 -0.000000186 0.000000159 46 1 0.000000412 -0.000000071 -0.000000133 47 1 0.000000397 -0.000000107 -0.000000238 48 1 0.000000345 -0.000000060 -0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000755 RMS 0.000000253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000597 RMS 0.000000165 Search for a local minimum. Step number 288 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 234 233 235 122 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 DE= -4.09D-12 DEPred=-1.51D-11 R= 2.71D-01 Trust test= 2.71D-01 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 1 1 -1 1 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00001 0.00119 0.00217 0.00367 0.00576 Eigenvalues --- 0.00754 0.00808 0.00922 0.01204 0.01312 Eigenvalues --- 0.01391 0.01525 0.01561 0.01613 0.01721 Eigenvalues --- 0.01754 0.01869 0.01922 0.01975 0.02097 Eigenvalues --- 0.02149 0.02173 0.02184 0.02223 0.02270 Eigenvalues --- 0.02340 0.02443 0.02621 0.02705 0.02793 Eigenvalues --- 0.02874 0.03364 0.03574 0.03960 0.04132 Eigenvalues --- 0.04515 0.04645 0.04863 0.05100 0.05290 Eigenvalues --- 0.05395 0.05803 0.05961 0.06131 0.06236 Eigenvalues --- 0.07138 0.07519 0.07906 0.08411 0.10845 Eigenvalues --- 0.11034 0.12092 0.12916 0.13090 0.13640 Eigenvalues --- 0.13893 0.14121 0.14337 0.14670 0.14826 Eigenvalues --- 0.14962 0.15082 0.15505 0.15661 0.16186 Eigenvalues --- 0.16479 0.16829 0.17683 0.18589 0.19318 Eigenvalues --- 0.19514 0.20286 0.20398 0.21002 0.21488 Eigenvalues --- 0.21812 0.22213 0.22369 0.22546 0.22884 Eigenvalues --- 0.23377 0.23599 0.24171 0.24652 0.25411 Eigenvalues --- 0.26075 0.26602 0.27555 0.28457 0.29139 Eigenvalues --- 0.30041 0.30875 0.31674 0.32099 0.32315 Eigenvalues --- 0.33212 0.33532 0.34095 0.34269 0.34548 Eigenvalues --- 0.35029 0.35216 0.35418 0.35541 0.35644 Eigenvalues --- 0.35704 0.35848 0.36155 0.36436 0.36647 Eigenvalues --- 0.36975 0.37359 0.38316 0.38369 0.39286 Eigenvalues --- 0.40180 0.40589 0.41241 0.43144 0.43576 Eigenvalues --- 0.43969 0.44761 0.45280 0.45595 0.47334 Eigenvalues --- 0.47726 0.48670 0.48886 0.49939 0.50082 Eigenvalues --- 0.50769 0.51642 0.53068 0.54902 0.57566 Eigenvalues --- 0.59433 0.63822 1.23280 Eigenvalue 1 is 6.95D-06 Eigenvector: D73 D38 D75 D37 D36 1 0.26053 -0.25036 0.24199 -0.23815 -0.23711 D32 D35 D31 D30 D34 1 -0.22965 -0.22414 -0.21743 -0.21639 -0.21192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 288 287 286 285 284 283 282 281 280 279 RFO step: Lambda=-2.55451187D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00017120 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28311 -0.00000 0.00000 0.00002 0.00002 3.28314 R2 3.25236 -0.00000 0.00000 0.00001 0.00001 3.25237 R3 2.56799 -0.00000 0.00000 0.00000 0.00000 2.56799 R4 2.53436 0.00000 0.00000 -0.00000 -0.00000 2.53436 R5 2.65095 -0.00000 0.00000 0.00001 0.00001 2.65096 R6 1.84004 -0.00000 0.00000 0.00000 0.00000 1.84005 R7 2.55414 0.00000 0.00000 -0.00001 -0.00001 2.55413 R8 2.54570 0.00000 0.00000 -0.00000 -0.00000 2.54570 R9 2.72666 0.00000 0.00000 -0.00001 -0.00001 2.72665 R10 2.48936 0.00000 0.00000 0.00000 0.00000 2.48937 R11 2.56827 -0.00000 0.00000 0.00000 0.00000 2.56827 R12 2.48546 -0.00000 0.00000 0.00002 0.00002 2.48548 R13 2.45421 0.00000 0.00000 -0.00002 -0.00002 2.45419 R14 2.60921 0.00000 0.00000 0.00000 0.00000 2.60921 R15 2.18567 0.00000 0.00000 0.00001 0.00001 2.18568 R16 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R17 2.04206 -0.00000 0.00000 0.00001 0.00001 2.04206 R18 2.93059 -0.00000 0.00000 0.00002 0.00002 2.93061 R19 2.06057 0.00000 0.00000 -0.00001 -0.00001 2.06057 R20 2.05881 0.00000 0.00000 -0.00001 -0.00001 2.05879 R21 2.95057 -0.00000 0.00000 -0.00001 -0.00001 2.95056 R22 2.87829 -0.00000 0.00000 0.00000 0.00000 2.87829 R23 2.89797 -0.00000 0.00000 0.00001 0.00001 2.89798 R24 2.84359 0.00000 0.00000 -0.00001 -0.00001 2.84358 R25 2.06386 -0.00000 0.00000 -0.00001 -0.00001 2.06384 R26 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R27 2.06391 -0.00000 0.00000 0.00000 0.00000 2.06392 R28 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R29 2.57710 -0.00000 0.00000 -0.00000 -0.00000 2.57710 R30 2.03926 -0.00000 0.00000 0.00001 0.00001 2.03928 R31 2.78286 -0.00000 0.00000 0.00001 0.00001 2.78287 R32 2.71120 -0.00000 0.00000 0.00002 0.00002 2.71122 R33 2.64195 -0.00000 0.00000 0.00001 0.00001 2.64196 R34 2.64076 -0.00000 0.00000 0.00001 0.00001 2.64077 R35 2.61441 0.00000 0.00000 -0.00001 -0.00001 2.61440 R36 2.04903 -0.00000 0.00000 0.00001 0.00001 2.04904 R37 2.64086 0.00000 0.00000 -0.00000 -0.00000 2.64086 R38 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R39 2.63929 -0.00000 0.00000 -0.00000 -0.00000 2.63929 R40 2.61617 -0.00000 0.00000 0.00001 0.00001 2.61617 R41 2.04824 -0.00000 0.00000 0.00001 0.00001 2.04824 R42 2.04645 -0.00000 0.00000 0.00000 0.00000 2.04645 R43 2.62958 0.00000 0.00000 -0.00001 -0.00001 2.62957 R44 2.63054 -0.00000 0.00000 0.00001 0.00001 2.63055 R45 2.61577 -0.00000 0.00000 0.00001 0.00001 2.61578 R46 2.04317 0.00000 0.00000 -0.00001 -0.00001 2.04316 R47 2.61484 0.00000 0.00000 -0.00000 -0.00000 2.61484 R48 2.62515 0.00000 0.00000 -0.00000 -0.00000 2.62515 R49 2.04654 -0.00000 0.00000 -0.00000 -0.00000 2.04654 R50 2.61111 -0.00000 0.00000 0.00001 0.00001 2.61111 R51 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55983 0.00000 0.00000 -0.00001 -0.00001 1.55983 A2 1.87130 -0.00000 0.00000 0.00002 0.00002 1.87131 A3 1.91139 -0.00000 0.00000 0.00001 0.00001 1.91140 A4 2.10248 -0.00000 0.00000 -0.00000 -0.00000 2.10248 A5 2.26616 0.00000 0.00000 -0.00001 -0.00001 2.26615 A6 1.78736 0.00000 0.00000 -0.00000 -0.00000 1.78735 A7 1.78766 0.00000 0.00000 -0.00001 -0.00001 1.78766 A8 1.96260 -0.00000 0.00000 0.00001 0.00001 1.96261 A9 2.00995 -0.00000 0.00000 0.00001 0.00001 2.00996 A10 2.12365 0.00000 0.00000 -0.00000 -0.00000 2.12365 A11 2.14956 0.00000 0.00000 -0.00000 -0.00000 2.14956 A12 1.92835 -0.00000 0.00000 -0.00001 -0.00001 1.92835 A13 2.14303 -0.00000 0.00000 0.00000 0.00000 2.14303 A14 2.21180 0.00000 0.00000 0.00000 0.00000 2.21180 A15 1.95291 -0.00000 0.00000 -0.00001 -0.00001 1.95291 A16 1.91093 0.00000 0.00000 0.00001 0.00001 1.91094 A17 1.85398 0.00000 0.00000 0.00000 0.00000 1.85398 A18 1.92479 0.00000 0.00000 -0.00000 -0.00000 1.92479 A19 1.91806 0.00000 0.00000 0.00002 0.00002 1.91807 A20 1.90135 -0.00000 0.00000 -0.00002 -0.00002 1.90133 A21 1.91807 -0.00000 0.00000 0.00001 0.00001 1.91807 A22 1.92542 0.00000 0.00000 -0.00001 -0.00001 1.92542 A23 1.86601 0.00000 0.00000 0.00001 0.00001 1.86602 A24 1.91940 0.00000 0.00000 0.00001 0.00001 1.91941 A25 1.90637 0.00000 0.00000 -0.00001 -0.00001 1.90637 A26 1.92782 -0.00000 0.00000 -0.00001 -0.00001 1.92782 A27 1.93838 -0.00000 0.00000 0.00002 0.00002 1.93840 A28 1.92829 0.00000 0.00000 0.00001 0.00001 1.92829 A29 1.88523 0.00000 0.00000 0.00001 0.00001 1.88524 A30 1.91050 -0.00000 0.00000 -0.00002 -0.00002 1.91049 A31 1.90815 0.00000 0.00000 -0.00002 -0.00002 1.90813 A32 1.89248 -0.00000 0.00000 -0.00000 -0.00000 1.89248 A33 1.91399 0.00000 0.00000 -0.00001 -0.00001 1.91398 A34 1.93145 -0.00000 0.00000 0.00002 0.00002 1.93147 A35 1.93000 0.00000 0.00000 -0.00001 -0.00001 1.92999 A36 1.90149 0.00000 0.00000 0.00001 0.00001 1.90150 A37 1.89358 -0.00000 0.00000 -0.00000 -0.00000 1.89358 A38 1.89263 0.00000 0.00000 -0.00000 -0.00000 1.89262 A39 1.98376 -0.00000 0.00000 -0.00000 -0.00000 1.98376 A40 2.13780 -0.00000 0.00000 -0.00000 -0.00000 2.13780 A41 2.16148 0.00000 0.00000 0.00000 0.00000 2.16148 A42 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A43 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A44 2.23918 0.00000 0.00000 -0.00000 -0.00000 2.23918 A45 1.98988 -0.00000 0.00000 -0.00000 -0.00000 1.98987 A46 2.08302 0.00000 0.00000 -0.00000 -0.00000 2.08302 A47 2.21023 -0.00000 0.00000 0.00000 0.00000 2.21023 A48 2.11537 -0.00000 0.00000 0.00000 0.00000 2.11537 A49 2.09193 0.00000 0.00000 -0.00000 -0.00000 2.09193 A50 2.07588 0.00000 0.00000 0.00000 0.00000 2.07588 A51 2.10804 -0.00000 0.00000 -0.00000 -0.00000 2.10804 A52 2.09622 0.00000 0.00000 -0.00000 -0.00000 2.09622 A53 2.07874 -0.00000 0.00000 0.00000 0.00000 2.07874 A54 2.09142 -0.00000 0.00000 0.00000 0.00000 2.09142 A55 2.10213 0.00000 0.00000 -0.00000 -0.00000 2.10213 A56 2.08959 0.00000 0.00000 -0.00000 -0.00000 2.08959 A57 2.09402 0.00000 0.00000 -0.00001 -0.00001 2.09401 A58 2.09750 0.00000 0.00000 0.00000 0.00000 2.09751 A59 2.09166 -0.00000 0.00000 0.00000 0.00000 2.09166 A60 2.09290 -0.00000 0.00000 0.00000 0.00000 2.09290 A61 2.08973 0.00000 0.00000 -0.00000 -0.00000 2.08973 A62 2.10055 0.00000 0.00000 -0.00000 -0.00000 2.10055 A63 2.10640 0.00000 0.00000 -0.00000 -0.00000 2.10640 A64 2.08099 -0.00000 0.00000 0.00001 0.00001 2.08100 A65 2.09578 -0.00000 0.00000 -0.00000 -0.00000 2.09578 A66 2.10508 0.00000 0.00000 -0.00000 -0.00000 2.10508 A67 2.13234 -0.00000 0.00000 0.00001 0.00001 2.13235 A68 2.04530 0.00000 0.00000 -0.00001 -0.00001 2.04529 A69 2.09118 -0.00000 0.00000 0.00000 0.00000 2.09118 A70 2.09001 0.00000 0.00000 0.00001 0.00001 2.09002 A71 2.10194 0.00000 0.00000 -0.00001 -0.00001 2.10193 A72 2.07174 0.00000 0.00000 -0.00000 -0.00000 2.07173 A73 2.07411 0.00000 0.00000 -0.00000 -0.00000 2.07410 A74 2.13734 -0.00000 0.00000 0.00000 0.00000 2.13735 A75 2.06441 0.00000 0.00000 -0.00000 -0.00000 2.06441 A76 2.09257 0.00000 0.00000 -0.00001 -0.00001 2.09256 A77 2.12621 -0.00000 0.00000 0.00001 0.00001 2.12622 A78 2.07805 0.00000 0.00000 -0.00000 -0.00000 2.07805 A79 2.12719 -0.00000 0.00000 0.00001 0.00001 2.12719 A80 2.07795 -0.00000 0.00000 -0.00000 -0.00000 2.07795 A81 2.07980 -0.00000 0.00000 0.00000 0.00000 2.07980 A82 2.05327 0.00000 0.00000 -0.00001 -0.00001 2.05326 A83 2.15009 -0.00000 0.00000 0.00000 0.00000 2.15010 A84 3.13950 -0.00000 0.00000 -0.00001 -0.00001 3.13949 A85 3.14453 0.00000 0.00000 -0.00003 -0.00003 3.14450 D1 -0.00088 -0.00000 0.00000 -0.00002 -0.00002 -0.00090 D2 3.12333 -0.00000 0.00000 -0.00004 -0.00004 3.12330 D3 0.00786 0.00000 0.00000 0.00000 0.00000 0.00786 D4 -3.11157 0.00000 0.00000 -0.00002 -0.00002 -3.11160 D5 1.15829 0.00000 0.00000 -0.00004 -0.00004 1.15824 D6 -0.96100 -0.00000 0.00000 -0.00005 -0.00005 -0.96105 D7 -3.05786 0.00000 0.00000 -0.00005 -0.00005 -3.05791 D8 0.00897 -0.00000 0.00000 0.00001 0.00001 0.00898 D9 3.07335 -0.00000 0.00000 0.00004 0.00004 3.07339 D10 -0.01112 0.00000 0.00000 -0.00002 -0.00002 -0.01114 D11 3.13155 -0.00000 0.00000 0.00002 0.00002 3.13156 D12 -3.06601 0.00000 0.00000 -0.00005 -0.00005 -3.06606 D13 0.07665 0.00000 0.00000 -0.00001 -0.00001 0.07664 D14 -1.59052 0.00000 0.00000 -0.00005 -0.00005 -1.59057 D15 2.55320 0.00000 0.00000 -0.00005 -0.00005 2.55314 D16 0.50265 -0.00000 0.00000 -0.00003 -0.00003 0.50261 D17 1.45625 0.00000 0.00000 -0.00003 -0.00003 1.45622 D18 -0.68322 0.00000 0.00000 -0.00002 -0.00002 -0.68325 D19 -2.73377 -0.00000 0.00000 -0.00001 -0.00001 -2.73378 D20 -0.00429 -0.00000 0.00000 -0.00000 -0.00000 -0.00429 D21 3.13073 0.00000 0.00000 0.00003 0.00003 3.13076 D22 -0.00208 0.00000 0.00000 -0.00001 -0.00001 -0.00209 D23 -3.13699 0.00000 0.00000 -0.00004 -0.00004 -3.13703 D24 0.00781 -0.00000 0.00000 0.00002 0.00002 0.00783 D25 -3.13491 0.00000 0.00000 -0.00002 -0.00002 -3.13493 D26 -0.00636 0.00000 0.00000 0.00004 0.00004 -0.00632 D27 -3.13030 0.00000 0.00000 0.00005 0.00005 -3.13025 D28 0.01277 0.00000 0.00000 -0.00003 -0.00003 0.01274 D29 -3.13989 0.00000 0.00000 -0.00004 -0.00004 -3.13993 D30 0.88829 -0.00000 0.00000 -0.00013 -0.00013 0.88816 D31 3.01117 0.00000 0.00000 -0.00013 -0.00013 3.01105 D32 -1.15368 -0.00000 0.00000 -0.00014 -0.00014 -1.15382 D33 3.01984 -0.00000 0.00000 -0.00012 -0.00012 3.01972 D34 -1.14046 0.00000 0.00000 -0.00012 -0.00012 -1.14058 D35 0.97788 -0.00000 0.00000 -0.00013 -0.00013 0.97775 D36 -1.16693 0.00000 0.00000 -0.00014 -0.00014 -1.16707 D37 0.95595 0.00000 0.00000 -0.00014 -0.00014 0.95582 D38 3.07429 0.00000 0.00000 -0.00015 -0.00015 3.07414 D39 -1.01743 0.00000 0.00000 0.00001 0.00001 -1.01742 D40 1.10609 -0.00000 0.00000 0.00000 0.00000 1.10610 D41 -3.10976 0.00000 0.00000 0.00001 0.00001 -3.10975 D42 -3.13592 0.00000 0.00000 0.00000 0.00000 -3.13592 D43 -1.01240 0.00000 0.00000 -0.00000 -0.00000 -1.01240 D44 1.05493 0.00000 0.00000 0.00000 0.00000 1.05494 D45 1.04181 -0.00000 0.00000 0.00001 0.00001 1.04182 D46 -3.11785 -0.00000 0.00000 0.00001 0.00001 -3.11785 D47 -1.05052 -0.00000 0.00000 0.00001 0.00001 -1.05051 D48 -0.03146 0.00000 0.00000 0.00004 0.00004 -0.03142 D49 -3.13954 0.00000 0.00000 0.00002 0.00002 -3.13952 D50 2.04319 -0.00000 0.00000 0.00004 0.00004 2.04323 D51 -1.06490 -0.00000 0.00000 0.00003 0.00003 -1.06486 D52 -2.12678 0.00000 0.00000 0.00004 0.00004 -2.12673 D53 1.04832 0.00000 0.00000 0.00003 0.00003 1.04835 D54 0.99091 0.00000 0.00000 0.00001 0.00001 0.99092 D55 3.08910 0.00000 0.00000 0.00002 0.00002 3.08912 D56 -1.09655 0.00000 0.00000 0.00002 0.00002 -1.09654 D57 -1.14297 -0.00000 0.00000 -0.00001 -0.00001 -1.14297 D58 0.95523 -0.00000 0.00000 0.00001 0.00001 0.95523 D59 3.05276 -0.00000 0.00000 0.00001 0.00001 3.05276 D60 3.06954 -0.00000 0.00000 0.00002 0.00002 3.06956 D61 -1.11545 -0.00000 0.00000 0.00003 0.00003 -1.11542 D62 0.98208 -0.00000 0.00000 0.00003 0.00003 0.98211 D63 2.39218 0.00000 0.00000 0.00008 0.00008 2.39226 D64 -0.76858 0.00000 0.00000 0.00006 0.00006 -0.76851 D65 -1.75110 0.00000 0.00000 0.00010 0.00010 -1.75100 D66 1.37133 -0.00000 0.00000 0.00008 0.00008 1.37141 D67 0.32928 0.00000 0.00000 0.00007 0.00007 0.32934 D68 -2.83148 -0.00000 0.00000 0.00005 0.00005 -2.83143 D69 -0.01316 -0.00000 0.00000 0.00001 0.00001 -0.01314 D70 3.14046 -0.00000 0.00000 0.00002 0.00002 3.14048 D71 3.10428 -0.00000 0.00000 0.00004 0.00004 3.10432 D72 -0.02529 -0.00000 0.00000 0.00005 0.00005 -0.02524 D73 2.85367 0.00000 0.00000 0.00018 0.00018 2.85385 D74 -0.28889 0.00000 0.00000 0.00014 0.00014 -0.28874 D75 -0.30052 0.00000 0.00000 0.00017 0.00017 -0.30036 D76 2.84010 0.00000 0.00000 0.00013 0.00013 2.84024 D77 3.12811 -0.00000 0.00000 -0.00002 -0.00002 3.12808 D78 -0.03433 0.00000 0.00000 -0.00001 -0.00001 -0.03433 D79 -0.01253 -0.00000 0.00000 0.00001 0.00001 -0.01252 D80 3.10822 0.00000 0.00000 0.00003 0.00003 3.10825 D81 -3.13129 -0.00000 0.00000 0.00003 0.00003 -3.13126 D82 0.00515 0.00000 0.00000 0.00004 0.00004 0.00519 D83 0.00936 -0.00000 0.00000 -0.00000 -0.00000 0.00936 D84 -3.13739 0.00000 0.00000 0.00001 0.00001 -3.13738 D85 0.00666 0.00000 0.00000 -0.00000 -0.00000 0.00666 D86 3.13845 0.00000 0.00000 0.00002 0.00002 3.13847 D87 -3.11429 0.00000 0.00000 -0.00002 -0.00002 -3.11432 D88 0.01750 -0.00000 0.00000 0.00000 0.00000 0.01750 D89 3.14112 0.00000 0.00000 -0.00002 -0.00002 3.14110 D90 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D91 0.00925 0.00000 0.00000 -0.00004 -0.00004 0.00921 D92 -3.12936 0.00000 0.00000 -0.00003 -0.00003 -3.12938 D93 3.13896 -0.00000 0.00000 0.00002 0.00002 3.13898 D94 -0.00106 -0.00000 0.00000 0.00000 0.00000 -0.00105 D95 -0.00562 -0.00000 0.00000 0.00001 0.00001 -0.00562 D96 3.13755 -0.00000 0.00000 -0.00001 -0.00001 3.13753 D97 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D98 -3.13678 0.00000 0.00000 -0.00002 -0.00002 -3.13679 D99 3.13962 0.00000 0.00000 0.00002 0.00002 3.13964 D100 0.00323 -0.00000 0.00000 0.00000 0.00000 0.00323 D101 -3.11103 -0.00000 0.00000 0.00002 0.00002 -3.11102 D102 0.01924 -0.00000 0.00000 -0.00001 -0.00001 0.01924 D103 -0.00132 -0.00000 0.00000 0.00003 0.00003 -0.00129 D104 3.12895 -0.00000 0.00000 0.00001 0.00001 3.12896 D105 -0.02425 0.00000 0.00000 -0.00003 -0.00003 -0.02428 D106 3.10848 0.00000 0.00000 -0.00001 -0.00001 3.10847 D107 -3.13342 0.00000 0.00000 -0.00004 -0.00004 -3.13347 D108 -0.00070 0.00000 0.00000 -0.00002 -0.00002 -0.00072 D109 -3.14079 -0.00000 0.00000 -0.00002 -0.00002 -3.14081 D110 0.00246 0.00000 0.00000 -0.00002 -0.00002 0.00244 D111 0.01220 -0.00000 0.00000 0.00000 0.00000 0.01220 D112 -3.12774 -0.00000 0.00000 0.00000 0.00000 -3.12774 D113 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D114 -0.00177 0.00000 0.00000 -0.00001 -0.00001 -0.00179 D115 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D116 3.13816 0.00000 0.00000 -0.00001 -0.00001 3.13815 D117 -0.00055 -0.00000 0.00000 0.00001 0.00001 -0.00054 D118 3.14123 -0.00000 0.00000 -0.00001 -0.00001 3.14122 D119 -3.14016 -0.00000 0.00000 0.00002 0.00002 -3.14013 D120 0.00162 -0.00000 0.00000 0.00001 0.00001 0.00163 D121 3.13450 -0.00000 0.00000 0.00002 0.00002 3.13453 D122 0.00165 0.00000 0.00000 -0.00000 -0.00000 0.00165 D123 -0.00727 -0.00000 0.00000 0.00004 0.00004 -0.00723 D124 -3.14012 0.00000 0.00000 0.00002 0.00002 -3.14010 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000955 0.000006 NO RMS Displacement 0.000171 0.000004 NO Predicted change in Energy=-5.936182D-11 Optimization stopped. -- Number of steps exceeded, NStep= 288 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7374 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7211 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3589 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3411 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4028 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9737 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3516 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3471 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4429 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3173 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3591 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3153 -DE/DX = 0.0 ! ! R13 R(8,16) 1.2987 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3807 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1566 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0805 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0806 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5508 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0904 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0895 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5614 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5231 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5335 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5048 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0921 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0908 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0922 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0915 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3637 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0791 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4726 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4347 -DE/DX = 0.0 ! ! R33 R(20,21) 1.3981 -DE/DX = 0.0 ! ! R34 R(20,25) 1.3974 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3835 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0843 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3975 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0839 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3967 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3844 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0839 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0829 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3915 -DE/DX = 0.0 ! ! R44 R(26,31) 1.392 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3842 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0812 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3837 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3892 -DE/DX = 0.0 ! ! R49 R(29,42) 1.083 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3817 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0833 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3716 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.2184 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.5152 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.4633 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.8407 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.4078 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.4252 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.4491 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.162 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.6761 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.1607 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4862 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.7867 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.727 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.8933 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.4888 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.2255 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.2823 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.8975 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.9383 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8976 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3182 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.9151 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.974 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.2268 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.4558 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.0623 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.483 -DE/DX = 0.0 ! ! A29 A(13,14,35) 108.0161 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.4629 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.3281 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.431 -DE/DX = 0.0 ! ! A33 A(14,15,46) 109.6627 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.6649 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.5801 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.9479 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.494 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.4393 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.6611 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.4869 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.8439 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.5018 -DE/DX = 0.0 ! ! A43 A(1,17,36) 121.1885 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.2954 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0114 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.3481 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.637 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.202 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.8585 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.9394 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.7817 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1046 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.1031 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8296 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.4431 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.7249 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9779 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1784 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.8435 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.9144 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.7328 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3527 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.6876 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.2326 -DE/DX = 0.0 ! ! A65 A(24,25,40) 120.0791 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.6122 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.1748 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.1866 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.8159 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7491 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4318 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.7017 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8373 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.461 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.2817 -DE/DX = 0.0 ! ! A76 A(28,29,42) 119.8949 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.8233 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.0632 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.8791 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.0576 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.1637 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.6431 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.1914 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.8798 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.1668 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0518 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.9517 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4504 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.2813 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 66.3623 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -55.0641 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -175.2051 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.5147 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.0921 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.6381 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) 179.4254 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -175.6721 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 4.3914 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -91.1331 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 146.2844 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 28.7976 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 83.4352 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -39.1472 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -156.634 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.2459 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.3795 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1197 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.7388 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.4485 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) -179.6181 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.3622 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.3502 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7301 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.9047 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 50.8879 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 172.5202 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -66.1088 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 173.0174 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -65.3504 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 56.0207 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -66.868 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 54.7642 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 176.1353 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -58.2941 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 63.3746 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -178.1756 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -179.6751 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -58.0065 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 60.4433 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 59.6919 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -178.6395 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -60.1897 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.8001 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.8811 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 117.0687 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.0122 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.8529 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.0661 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 56.7753 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 176.9935 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.8268 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.4874 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 54.7308 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.9104 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 175.8728 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.909 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.2707 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 137.0664 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -44.0325 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -100.3251 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 78.576 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 18.8701 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -162.2289 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7531 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.9365 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.8645 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.446 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 163.5134 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -16.5438 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.2092 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.7336 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.226 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.9672 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.7174 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.0894 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.4081 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.2972 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.5361 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.7586 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3814 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8212 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.4372 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 1.0026 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9715 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.1433 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.5278 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3005 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.8503 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) -0.0604 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.3218 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.7675 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0222 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.725 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8879 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.1851 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -178.2482 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.1021 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0742 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.2761 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.3911 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 178.1022 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.5344 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.0412 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.9549 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.1397 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.6993 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.2061 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9901 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.1024 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0849 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.8028 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.0308 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9787 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9164 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0932 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.5952 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0948 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.4141 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.9145 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003775 7.875856 6.630623 2 9 0 -2.037083 10.798573 2.859688 3 9 0 2.342603 9.517433 -0.057254 4 8 0 1.068592 8.394159 4.422535 5 7 0 1.132125 11.116285 5.112678 6 7 0 2.111195 10.810093 5.992719 7 7 0 2.805828 12.410449 4.557058 8 7 0 -0.505513 7.375330 6.474931 9 7 0 3.789779 4.383144 12.018224 10 6 0 3.087542 11.612198 5.620307 11 6 0 1.571230 12.065096 4.263151 12 6 0 -0.112799 10.386887 5.120413 13 6 0 -0.073831 9.166315 4.164554 14 6 0 -1.363121 8.304703 4.346905 15 6 0 -1.346706 7.084815 3.417737 16 6 0 -1.492449 7.846112 5.774239 17 6 0 -2.215777 7.205936 8.006256 18 6 0 -0.890223 7.012846 7.750481 19 6 0 3.003145 4.832225 11.299007 20 6 0 0.112350 6.461148 8.677356 21 6 0 -0.129543 6.399336 10.052941 22 6 0 0.812070 5.864723 10.914093 23 6 0 2.024160 5.386738 10.408789 24 6 0 2.280239 5.453811 9.037451 25 6 0 1.330424 5.987089 8.183008 26 6 0 0.038922 9.658080 2.727418 27 6 0 1.155308 9.346522 1.957405 28 6 0 1.257515 9.832319 0.665280 29 6 0 0.283503 10.631411 0.093073 30 6 0 -0.835481 10.950595 0.851884 31 6 0 -0.934493 10.461562 2.140388 32 1 0 4.036706 11.628246 6.136315 33 1 0 0.961937 12.462341 3.463979 34 1 0 0.964667 8.014306 5.313052 35 1 0 -2.224803 8.931014 4.106031 36 1 0 -2.763727 6.974752 8.906718 37 1 0 -1.055245 6.790112 10.460467 38 1 0 0.620013 5.822172 11.979960 39 1 0 3.222467 5.086014 8.647930 40 1 0 1.524364 6.036300 7.118721 41 1 0 1.942335 8.734950 2.376405 42 1 0 0.407606 10.991378 -0.920769 43 1 0 -1.632797 11.571856 0.462182 44 1 0 -0.928388 11.056388 4.845508 45 1 0 -0.262004 10.050228 6.145767 46 1 0 -0.449014 6.493709 3.603848 47 1 0 -2.225233 6.458710 3.588118 48 1 0 -1.343977 7.398745 2.372391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867928 0.000000 3 F 8.718154 5.415858 0.000000 4 O 4.661380 4.227164 4.790966 0.000000 5 N 5.469022 3.901383 5.545248 2.808969 0.000000 6 N 5.931238 5.198484 6.190855 3.064186 1.351593 7 N 7.655958 5.378940 5.465893 4.377976 2.187431 8 N 2.552661 5.209057 7.441089 2.779954 4.304920 9 N 9.347601 12.609078 13.201227 9.010416 10.004243 10 C 7.217003 5.877482 6.097349 3.983289 2.080210 11 C 6.639678 4.073538 5.074593 3.708615 1.347127 12 C 4.116278 2.997204 5.795963 2.419439 1.442885 13 C 4.041206 2.867281 4.877099 1.402822 2.481058 14 C 2.844472 2.980843 5.882152 2.434533 3.836359 15 C 3.700575 3.818381 5.621760 2.925348 5.026945 16 C 1.737350 4.184287 7.176854 2.947268 4.245006 17 C 1.721076 6.279024 9.546834 5.004199 5.905258 18 C 2.542827 6.290221 8.813901 4.101245 5.280730 19 C 8.193936 11.498840 12.302526 7.982214 9.014477 20 C 3.987575 7.568262 9.518840 4.770161 5.951233 21 C 4.706760 8.644934 10.865085 6.092316 6.946050 22 C 6.078935 9.865799 11.664273 6.971670 7.831843 23 C 6.763902 10.137583 11.256203 6.767047 7.853167 24 C 6.291258 9.239616 9.961454 5.604568 6.984670 25 C 4.976206 7.926426 9.021627 4.472550 5.981213 26 C 5.260165 2.372345 3.616783 2.351837 3.001819 27 C 6.426492 3.621316 2.344723 2.644122 3.617782 28 C 7.587599 4.074733 1.341128 4.027525 4.630728 29 C 7.819133 3.614861 2.345940 4.936183 5.113873 30 C 6.895603 2.344832 3.602873 4.786482 4.696093 31 C 5.579427 1.358923 4.057138 3.673513 3.678869 32 H 7.993319 6.950940 6.759128 4.712331 3.121943 33 H 6.840348 3.482444 4.793516 4.180946 2.135191 34 H 4.183741 4.773012 5.744413 0.973709 3.112952 35 H 2.844946 2.253084 6.207899 3.351841 4.130098 36 H 2.459720 7.191397 10.625093 6.067065 6.835546 37 H 4.432078 8.648908 11.384467 6.598505 7.217978 38 H 6.779739 10.723996 12.708925 7.995687 8.686164 39 H 7.114691 9.685037 9.807745 5.782470 7.296006 40 H 4.911847 7.314541 8.017632 3.610630 5.475793 41 H 6.580305 4.508645 2.587506 2.250825 3.716772 42 H 8.852542 4.506166 2.581160 5.977737 6.078076 43 H 7.320495 2.551362 4.504916 5.751492 5.429498 44 H 4.196385 2.288920 6.091373 3.354743 2.078625 45 H 3.532745 3.809100 6.748726 2.735431 2.036503 46 H 4.195057 4.648397 5.508148 2.566142 5.113196 47 H 3.445470 4.404591 6.596184 3.910434 5.940467 48 H 4.595117 3.503810 4.897231 3.318799 5.240263 6 7 8 9 10 6 N 0.000000 7 N 2.259375 0.000000 8 N 4.344800 6.324210 0.000000 9 N 8.968279 11.003398 7.624357 0.000000 10 C 1.317314 1.359068 5.620630 9.679137 0.000000 11 C 2.204088 1.315250 5.585583 11.138918 2.084752 12 C 2.426144 3.595908 3.325419 9.942577 3.463159 13 C 3.289154 4.355560 2.954965 9.974284 4.253921 14 C 4.588742 5.855036 2.475423 10.038931 5.689418 15 C 5.697833 6.848647 3.184091 10.375494 6.709029 16 C 4.671099 6.386695 1.298710 8.881522 5.931561 17 C 5.980549 8.012517 2.301881 7.754401 7.296101 18 C 5.149497 7.279619 1.380734 6.857943 6.443159 19 C 8.042834 10.145062 6.484580 1.156607 8.844365 20 C 5.487803 7.721778 2.463364 5.385441 6.688096 21 C 6.400084 8.657633 3.727744 4.825811 7.561204 22 C 7.096783 9.339887 4.870742 3.504416 8.138514 23 C 6.994428 9.175308 5.082223 2.591311 7.925699 24 C 6.163499 8.291259 4.244898 3.508568 7.089030 25 C 5.354282 7.522226 2.866254 4.830108 6.426255 26 C 4.035299 4.310323 4.421674 11.323115 4.634810 27 C 4.397673 4.343968 5.201150 11.523699 4.720558 28 C 5.483286 4.918330 6.549588 12.845046 5.573981 29 C 6.178852 5.427178 7.207823 13.912010 6.274942 30 C 5.927127 5.396167 6.671585 13.755420 6.210128 31 C 4.923225 4.860911 5.338268 12.523480 5.441559 32 H 2.097042 2.149640 6.231670 9.335380 1.080478 33 H 3.231911 2.144166 6.090724 12.101455 3.144947 34 H 3.097241 4.825710 1.979818 8.131785 4.188775 35 H 5.088360 6.133281 3.314784 10.929827 6.140260 36 H 6.853181 8.915507 3.342691 7.703657 8.157435 37 H 6.793185 9.019219 4.065610 5.629774 7.990141 38 H 7.934105 10.162807 5.829619 3.481333 8.947530 39 H 6.407039 8.399772 4.884744 3.489234 7.195539 40 H 4.939773 6.988136 2.515526 5.645366 5.981590 41 H 4.172825 4.360065 4.963712 10.738526 4.484748 42 H 7.122598 6.145878 8.282871 14.917285 7.095995 43 H 6.721949 6.096937 7.418540 14.650052 6.992102 44 H 3.258193 3.982594 4.047719 10.873874 4.127583 45 H 2.496576 4.184045 2.706054 9.111451 3.733004 46 H 5.558106 6.819854 3.003925 9.655236 6.540051 47 H 6.597064 7.853255 3.483004 10.561961 7.675534 48 H 6.056590 6.863732 4.187410 11.335405 6.923908 11 12 13 14 15 11 C 0.000000 12 C 2.527299 0.000000 13 C 3.334498 1.550800 0.000000 14 C 4.770533 2.548942 1.561376 0.000000 15 C 5.833718 3.914755 2.551585 1.533541 0.000000 16 C 5.428567 2.964196 2.519225 1.504763 2.480708 17 C 7.208585 4.782160 4.815568 3.914736 4.671666 18 C 6.614034 4.348079 4.261783 3.671084 4.357319 19 C 10.191569 8.873466 8.896771 8.913703 9.279536 20 C 7.281330 5.302260 5.264787 4.932395 5.493760 21 C 8.277387 6.342765 6.506334 6.140927 6.780656 22 C 9.124472 7.407569 7.565818 7.335729 7.895840 23 C 9.087050 7.585183 7.594553 7.532239 7.944873 24 C 8.185702 6.738327 6.562733 6.588086 6.884482 25 C 7.236397 5.551631 5.312945 5.228978 5.574929 26 C 3.240396 2.506113 1.523124 2.533790 3.003031 27 C 3.588886 3.563015 2.532739 3.624581 3.675318 28 C 4.245985 4.693988 3.802757 4.770294 4.680466 29 C 4.593826 5.048861 4.341791 5.120550 5.127311 30 C 4.321008 4.365819 3.838951 4.415237 4.667891 31 C 3.654599 3.092136 2.552577 3.115201 3.633725 32 H 3.127004 4.448755 5.181261 6.588327 7.550798 33 H 1.080609 2.864672 3.525253 4.844730 5.852329 34 H 4.228370 2.612888 1.929935 2.536999 3.130274 35 H 4.925141 2.758459 2.164595 1.092145 2.157139 36 H 8.140403 5.745101 5.875934 4.952005 5.670006 37 H 8.551640 6.507009 6.800591 6.305903 7.054916 38 H 9.971362 8.272062 8.529084 8.267968 8.875466 39 H 8.405977 7.187950 6.900369 7.063030 7.226857 40 H 6.671047 5.059758 4.591114 4.600672 4.799970 41 H 3.845440 3.805530 2.729191 3.872212 3.824279 42 H 5.420324 6.093612 5.424311 6.172689 6.096021 43 H 4.995642 5.041196 4.682367 5.083118 5.380584 44 H 2.757666 1.090408 2.183195 2.830082 4.241097 45 H 3.311296 1.089473 2.177594 2.737740 4.172816 46 H 5.962920 4.191640 2.756443 2.160423 1.090823 47 H 6.804437 4.716024 3.505986 2.174095 1.092176 48 H 5.817923 4.242218 2.819472 2.172518 1.091471 16 17 18 19 20 16 C 0.000000 17 C 2.432063 0.000000 18 C 2.227677 1.363744 0.000000 19 C 7.734142 6.611645 5.701356 0.000000 20 C 3.594663 2.534810 1.472624 4.228846 0.000000 21 C 4.717836 3.031814 2.501270 3.717828 1.398058 22 C 5.971165 4.407065 3.771529 2.452554 2.418330 23 C 6.316179 5.201798 4.266668 1.434707 2.794142 24 C 5.532164 4.934314 3.760148 2.454302 2.417464 25 C 4.150513 3.753981 2.484056 3.720370 1.397432 26 C 3.861533 6.242020 5.752541 10.273638 6.754815 27 C 4.881605 7.248098 6.571908 10.538450 7.387212 28 C 6.132600 8.535313 7.922265 11.879576 8.767529 29 C 6.571722 8.977680 8.550295 12.907361 9.545172 30 C 5.856534 8.192236 7.943520 12.700862 9.071468 31 C 4.511847 6.830022 6.585495 11.448787 7.735060 32 H 6.708740 7.883340 6.941331 8.596950 6.968240 33 H 5.715845 7.639368 7.176461 11.125326 7.994712 34 H 2.505673 4.245236 3.222514 7.079032 3.802274 35 H 2.120441 4.264708 4.329260 9.791344 5.697327 36 H 3.491109 1.079132 2.201897 6.600779 2.930566 37 H 4.823590 2.746433 2.724126 4.583339 2.156613 38 H 6.860744 5.074133 4.646182 2.668896 3.401941 39 H 6.173061 5.871993 4.629505 2.672213 3.400688 40 H 3.766194 4.018012 2.680111 4.594712 2.145605 41 H 4.912540 7.164008 6.314248 9.796398 6.944135 42 H 7.637148 10.045073 9.628274 13.928206 10.617635 43 H 6.489900 8.735798 8.628748 13.577605 9.831275 44 H 3.389185 5.145258 4.979011 9.790036 6.073091 45 H 2.551500 3.920287 3.492199 8.027742 4.408014 46 H 2.761947 4.796866 4.202230 8.596127 5.104574 47 H 2.690907 4.480891 4.406199 9.457230 5.600415 48 H 3.434349 5.704178 5.410977 10.255193 6.538545 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.406329 1.397485 0.000000 24 C 2.780698 2.417882 1.396654 0.000000 25 C 2.407925 2.782533 2.407445 1.384415 0.000000 26 C 8.019419 9.055880 9.010493 7.906699 6.701314 27 C 8.710595 9.615769 9.373404 8.157557 7.076341 28 C 10.091456 10.999019 10.737174 9.503186 8.444368 29 C 10.829591 11.836181 11.702584 10.525987 9.386843 30 C 10.289400 11.394234 11.422280 10.340496 9.114435 31 C 8.930740 10.057799 10.142678 9.109421 7.852644 32 H 7.748489 8.151297 7.826928 7.044531 6.582976 33 H 9.020298 9.952649 9.971102 9.051022 8.020843 34 H 5.125619 6.001304 5.830367 4.707230 3.532710 35 H 6.794502 8.060673 8.386915 7.530289 6.158578 36 H 2.929822 4.248299 5.263256 5.269909 4.273325 37 H 1.084301 2.132836 3.384503 3.864728 3.394567 38 H 2.146707 1.083867 2.151699 3.398587 3.866358 39 H 3.864562 3.398808 2.151046 1.083880 2.146605 40 H 3.387750 3.865443 3.390616 2.142934 1.082932 41 H 8.287157 9.077875 8.702667 7.433007 6.453047 42 H 11.907883 12.903881 12.743003 11.547188 10.429442 43 H 10.999881 12.156940 12.270453 11.237329 9.979051 44 H 7.031618 8.173757 8.474230 7.697827 6.476028 45 H 5.349072 6.434985 6.719230 5.995989 4.816148 46 H 6.457691 7.444840 7.324561 6.168813 4.938803 47 H 6.796277 7.952857 8.107282 7.141732 5.829077 48 H 7.839932 8.942172 8.942942 7.832033 6.550456 26 27 28 29 30 26 C 0.000000 27 C 1.391512 0.000000 28 C 2.401612 1.384208 0.000000 29 C 2.819037 2.426255 1.383715 0.000000 30 C 2.439837 2.785402 2.380334 1.389171 0.000000 31 C 1.392022 2.375724 2.716025 2.388276 1.381738 32 H 5.611097 5.565251 6.393863 7.183383 7.219600 33 H 3.042755 3.466336 3.851896 3.895585 3.512710 34 H 3.200703 3.615455 4.999272 5.878895 5.635987 35 H 2.748390 4.026710 4.977716 5.028596 4.074113 36 H 7.296494 8.323286 9.605070 10.016841 9.187263 37 H 8.320005 9.150074 10.514256 11.136906 10.472955 38 H 10.033014 10.637631 12.021217 12.827318 12.339095 39 H 8.129649 8.196841 9.492689 10.610114 10.565916 40 H 5.882803 6.142716 7.491854 8.486136 8.306167 41 H 2.144379 1.081200 2.145028 3.400279 3.866459 42 H 3.901651 3.398307 2.140400 1.082983 2.165462 43 H 3.404186 3.867988 3.379518 2.166307 1.083304 44 H 2.716110 3.950515 4.873481 4.922897 3.996105 45 H 3.453903 4.477316 5.691411 6.104953 5.400438 46 H 3.319556 3.663764 4.763794 5.475646 5.252284 47 H 4.012876 4.735688 5.661604 5.993374 5.440167 48 H 2.672648 3.195696 3.950223 4.277161 3.896940 31 32 33 34 35 31 C 0.000000 32 H 6.483934 0.000000 33 H 3.058015 4.158280 0.000000 34 H 4.434148 4.814121 4.817063 0.000000 35 H 2.805571 7.113621 4.799772 3.531284 0.000000 36 H 7.828611 8.693447 8.580071 5.281669 5.211909 37 H 9.094935 8.248260 9.230063 5.663442 6.806628 38 H 10.988976 8.918098 10.804198 7.026514 8.930657 39 H 9.408769 7.054927 9.294813 4.979354 8.067566 40 H 7.100192 6.208611 7.414005 2.736094 5.613548 41 H 3.363486 5.185989 4.004678 3.177902 4.516092 42 H 3.384171 7.961055 4.658007 6.930642 6.036836 43 H 2.129966 8.021361 4.066497 6.552398 4.538959 44 H 2.769752 5.161915 2.731054 3.613380 2.597062 45 H 4.082217 4.579207 3.808977 2.518555 3.043968 46 H 4.256907 7.273138 6.134730 2.689253 3.057134 47 H 4.448006 8.510540 6.798313 3.945977 2.525970 48 H 3.098766 7.810733 5.669992 3.788962 2.475724 36 37 38 39 40 36 H 0.000000 37 H 2.316708 0.000000 38 H 4.714122 2.460133 0.000000 39 H 6.282421 4.948541 4.291517 0.000000 40 H 4.739762 4.288342 4.949277 2.474889 0.000000 41 H 8.239557 8.838549 10.122306 7.367869 5.472383 42 H 11.080168 12.219783 13.899446 11.591236 9.509645 43 H 9.681041 11.097943 13.068788 11.517213 9.215181 44 H 6.043314 7.053012 8.983038 8.205692 6.031979 45 H 4.831151 5.465732 7.258941 6.560928 4.499931 46 H 5.806008 6.889746 8.470716 6.395634 4.056818 47 H 5.370641 6.979103 8.883896 7.560650 5.167501 48 H 6.700216 8.116081 9.932181 8.098366 5.710629 41 42 43 44 45 41 H 0.000000 42 H 4.279979 0.000000 43 H 4.949127 2.532341 0.000000 44 H 4.441463 5.919379 4.469389 0.000000 45 H 4.560390 7.160312 6.041321 1.774006 0.000000 46 H 3.499760 6.437001 6.087609 4.752847 4.375518 47 H 4.900831 6.914259 6.022185 4.939785 4.826473 48 H 3.547577 5.178798 4.598605 4.434790 4.737024 46 47 48 46 H 0.000000 47 H 1.776634 0.000000 48 H 1.771027 1.771517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338054 0.0735400 0.0655828 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01669 -24.80530 -24.78456 -19.22472 -14.49122 Alpha occ. eigenvalues -- -14.44032 -14.42235 -14.41017 -14.38815 -10.36336 Alpha occ. eigenvalues -- -10.35983 -10.35731 -10.35144 -10.32976 -10.32118 Alpha occ. eigenvalues -- -10.31949 -10.31732 -10.31523 -10.30567 -10.30367 Alpha occ. eigenvalues -- -10.30287 -10.29743 -10.29735 -10.29658 -10.29559 Alpha occ. eigenvalues -- -10.29294 -10.29284 -10.28878 -10.28794 -10.28140 Alpha occ. eigenvalues -- -10.26771 -8.07927 -6.04415 -6.04026 -6.03729 Alpha occ. eigenvalues -- -1.32101 -1.30569 -1.16073 -1.12417 -1.08351 Alpha occ. eigenvalues -- -0.99368 -0.98335 -0.97161 -0.97086 -0.92820 Alpha occ. eigenvalues -- -0.91550 -0.91209 -0.89080 -0.86834 -0.85807 Alpha occ. eigenvalues -- -0.84509 -0.82651 -0.82252 -0.75921 -0.74738 Alpha occ. eigenvalues -- -0.73463 -0.71763 -0.71344 -0.69498 -0.68662 Alpha occ. eigenvalues -- -0.67846 -0.66649 -0.64474 -0.64330 -0.62501 Alpha occ. eigenvalues -- -0.61516 -0.61135 -0.60326 -0.59326 -0.57971 Alpha occ. eigenvalues -- -0.56797 -0.56232 -0.55734 -0.54871 -0.54067 Alpha occ. eigenvalues -- -0.53795 -0.53740 -0.52621 -0.51844 -0.51751 Alpha occ. eigenvalues -- -0.51465 -0.51128 -0.50423 -0.50068 -0.49762 Alpha occ. eigenvalues -- -0.48481 -0.48127 -0.47902 -0.47048 -0.45811 Alpha occ. eigenvalues -- -0.45673 -0.45311 -0.44974 -0.44403 -0.43772 Alpha occ. eigenvalues -- -0.43158 -0.42667 -0.42013 -0.41810 -0.41226 Alpha occ. eigenvalues -- -0.39660 -0.38665 -0.37223 -0.36803 -0.35438 Alpha occ. eigenvalues -- -0.35086 -0.34286 -0.33567 -0.33302 -0.32694 Alpha occ. eigenvalues -- -0.31329 -0.30463 -0.29450 Alpha virt. eigenvalues -- -0.02855 0.00290 0.01755 0.02328 0.03851 Alpha virt. eigenvalues -- 0.04314 0.06676 0.07990 0.09362 0.11373 Alpha virt. eigenvalues -- 0.11951 0.12408 0.13648 0.14337 0.14922 Alpha virt. eigenvalues -- 0.15757 0.16397 0.17086 0.17625 0.17983 Alpha virt. eigenvalues -- 0.19089 0.19429 0.19679 0.20112 0.20597 Alpha virt. eigenvalues -- 0.21050 0.21311 0.21493 0.22001 0.22504 Alpha virt. eigenvalues -- 0.23173 0.23459 0.24356 0.24962 0.25672 Alpha virt. eigenvalues -- 0.26599 0.27170 0.27954 0.28441 0.29343 Alpha virt. eigenvalues -- 0.30302 0.30628 0.31216 0.31848 0.33059 Alpha virt. eigenvalues -- 0.33443 0.34214 0.35013 0.36079 0.37268 Alpha virt. eigenvalues -- 0.37445 0.38314 0.38644 0.39617 0.40454 Alpha virt. eigenvalues -- 0.41316 0.42853 0.43663 0.45158 0.45654 Alpha virt. eigenvalues -- 0.48122 0.48903 0.49165 0.51826 0.52235 Alpha virt. eigenvalues -- 0.53519 0.54161 0.54427 0.55328 0.55951 Alpha virt. eigenvalues -- 0.56720 0.57307 0.57712 0.58055 0.58777 Alpha virt. eigenvalues -- 0.58958 0.59565 0.59769 0.60738 0.61045 Alpha virt. eigenvalues -- 0.61520 0.61835 0.62641 0.62729 0.62958 Alpha virt. eigenvalues -- 0.63190 0.63798 0.64037 0.64420 0.65017 Alpha virt. eigenvalues -- 0.65282 0.65439 0.66069 0.67028 0.67406 Alpha virt. eigenvalues -- 0.68424 0.68881 0.69752 0.70221 0.70886 Alpha virt. eigenvalues -- 0.71555 0.72324 0.72880 0.73673 0.73983 Alpha virt. eigenvalues -- 0.74882 0.75542 0.76231 0.76899 0.78054 Alpha virt. eigenvalues -- 0.78265 0.78496 0.79176 0.80385 0.81339 Alpha virt. eigenvalues -- 0.81650 0.82248 0.83123 0.83459 0.83741 Alpha virt. eigenvalues -- 0.84168 0.84700 0.85388 0.85974 0.86500 Alpha virt. eigenvalues -- 0.86713 0.86862 0.87540 0.88057 0.88414 Alpha virt. eigenvalues -- 0.88949 0.89482 0.89981 0.90120 0.90713 Alpha virt. eigenvalues -- 0.91682 0.92265 0.92945 0.93358 0.93659 Alpha virt. eigenvalues -- 0.93949 0.94258 0.94933 0.96051 0.96743 Alpha virt. eigenvalues -- 0.97338 0.97632 0.98811 0.99303 0.99414 Alpha virt. eigenvalues -- 1.00753 1.01221 1.01580 1.02912 1.03733 Alpha virt. eigenvalues -- 1.05143 1.05849 1.06719 1.07011 1.07258 Alpha virt. eigenvalues -- 1.09046 1.10526 1.12066 1.13802 1.15230 Alpha virt. eigenvalues -- 1.16146 1.16316 1.16888 1.17640 1.18736 Alpha virt. eigenvalues -- 1.19278 1.20981 1.21870 1.23275 1.23306 Alpha virt. eigenvalues -- 1.24731 1.25718 1.26426 1.26725 1.28162 Alpha virt. eigenvalues -- 1.28712 1.29312 1.30437 1.32564 1.32718 Alpha virt. eigenvalues -- 1.33568 1.34921 1.35653 1.36183 1.38036 Alpha virt. eigenvalues -- 1.39194 1.39823 1.40467 1.41567 1.42191 Alpha virt. eigenvalues -- 1.42984 1.43463 1.43900 1.44243 1.44406 Alpha virt. eigenvalues -- 1.44761 1.45514 1.46611 1.46782 1.49195 Alpha virt. eigenvalues -- 1.49307 1.49888 1.50381 1.51649 1.52791 Alpha virt. eigenvalues -- 1.53295 1.54698 1.55803 1.56494 1.57211 Alpha virt. eigenvalues -- 1.58063 1.58936 1.59851 1.60151 1.61463 Alpha virt. eigenvalues -- 1.62224 1.63103 1.65719 1.66088 1.68653 Alpha virt. eigenvalues -- 1.69637 1.72076 1.73639 1.74025 1.75464 Alpha virt. eigenvalues -- 1.76277 1.79557 1.81730 1.81992 1.82238 Alpha virt. eigenvalues -- 1.82956 1.83983 1.84454 1.85615 1.86535 Alpha virt. eigenvalues -- 1.86682 1.87099 1.88439 1.88840 1.89675 Alpha virt. eigenvalues -- 1.89837 1.90980 1.91579 1.92642 1.93199 Alpha virt. eigenvalues -- 1.93274 1.94320 1.95695 1.96520 1.97340 Alpha virt. eigenvalues -- 1.98105 1.98508 1.99917 2.00133 2.00455 Alpha virt. eigenvalues -- 2.00673 2.01146 2.01926 2.02404 2.02949 Alpha virt. eigenvalues -- 2.03736 2.03999 2.04351 2.04669 2.05545 Alpha virt. eigenvalues -- 2.06900 2.08043 2.08617 2.09907 2.11466 Alpha virt. eigenvalues -- 2.11926 2.12694 2.13665 2.13864 2.14718 Alpha virt. eigenvalues -- 2.15850 2.16568 2.16802 2.17683 2.17924 Alpha virt. eigenvalues -- 2.18325 2.20028 2.21144 2.21812 2.23185 Alpha virt. eigenvalues -- 2.23890 2.25219 2.27512 2.28806 2.29305 Alpha virt. eigenvalues -- 2.29568 2.30489 2.31854 2.33257 2.33477 Alpha virt. eigenvalues -- 2.34170 2.35024 2.35568 2.36220 2.37378 Alpha virt. eigenvalues -- 2.37525 2.38987 2.39294 2.39436 2.40057 Alpha virt. eigenvalues -- 2.41587 2.42083 2.42607 2.43214 2.43645 Alpha virt. eigenvalues -- 2.45780 2.46048 2.46840 2.47508 2.47851 Alpha virt. eigenvalues -- 2.47985 2.49874 2.50624 2.51071 2.52278 Alpha virt. eigenvalues -- 2.53838 2.54869 2.55576 2.55815 2.56522 Alpha virt. eigenvalues -- 2.57402 2.58156 2.58997 2.59575 2.60401 Alpha virt. eigenvalues -- 2.62443 2.63353 2.64185 2.64647 2.65382 Alpha virt. eigenvalues -- 2.65859 2.66632 2.69283 2.69609 2.70802 Alpha virt. eigenvalues -- 2.71512 2.71828 2.71940 2.72370 2.72999 Alpha virt. eigenvalues -- 2.73598 2.75666 2.75917 2.76870 2.77188 Alpha virt. eigenvalues -- 2.78737 2.80040 2.81471 2.82417 2.82655 Alpha virt. eigenvalues -- 2.84424 2.84549 2.87008 2.88225 2.89656 Alpha virt. eigenvalues -- 2.90839 2.91426 2.91810 2.92841 2.94772 Alpha virt. eigenvalues -- 2.96323 2.98100 2.98428 2.99998 3.01761 Alpha virt. eigenvalues -- 3.03322 3.04177 3.08817 3.10346 3.12135 Alpha virt. eigenvalues -- 3.12905 3.13639 3.15430 3.15949 3.19631 Alpha virt. eigenvalues -- 3.20837 3.24335 3.25481 3.26087 3.28606 Alpha virt. eigenvalues -- 3.29421 3.31109 3.33531 3.35427 3.39879 Alpha virt. eigenvalues -- 3.42419 3.43445 3.44846 3.46355 3.51643 Alpha virt. eigenvalues -- 3.53002 3.54832 3.55585 3.56666 3.57801 Alpha virt. eigenvalues -- 3.58615 3.64392 3.65694 3.84727 3.86410 Alpha virt. eigenvalues -- 3.90682 4.00262 4.10573 4.11669 4.12178 Alpha virt. eigenvalues -- 4.15362 4.16617 4.18177 4.20294 4.20682 Alpha virt. eigenvalues -- 4.24515 4.28137 4.30848 4.32637 4.36207 Alpha virt. eigenvalues -- 4.40328 4.43970 4.45613 4.47872 4.49388 Alpha virt. eigenvalues -- 4.51446 4.53536 4.58577 4.69471 4.70341 Alpha virt. eigenvalues -- 4.73936 4.81165 4.92549 4.97118 5.36751 Alpha virt. eigenvalues -- 5.80192 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.345128 -0.000078 0.000000 -0.000391 -0.000010 -0.000003 2 F -0.000078 9.095558 0.000000 0.000020 -0.000023 -0.000001 3 F 0.000000 0.000000 9.065959 0.000000 -0.000000 -0.000000 4 O -0.000391 0.000020 0.000000 8.207951 -0.003418 0.002499 5 N -0.000010 -0.000023 -0.000000 -0.003418 6.683947 0.294121 6 N -0.000003 -0.000001 -0.000000 0.002499 0.294121 6.744921 7 N -0.000000 -0.000000 0.000000 -0.000077 -0.077925 -0.064371 8 N -0.084880 -0.000000 0.000000 -0.016610 0.000010 -0.000062 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000411 -0.116560 0.484923 11 C 0.000000 0.000022 -0.000001 0.000872 0.378420 -0.104495 12 C 0.001397 -0.007925 0.000000 -0.057573 0.264516 -0.052707 13 C 0.001250 0.002672 -0.000030 0.239957 -0.054151 -0.002777 14 C -0.055033 -0.008968 0.000000 -0.046141 0.003959 0.000008 15 C 0.000177 -0.000100 -0.000000 -0.007151 -0.000094 0.000000 16 C 0.318508 0.000305 -0.000000 -0.010534 0.000093 -0.000056 17 C 0.307870 -0.000000 0.000000 -0.000040 0.000000 0.000001 18 C -0.073581 0.000000 0.000000 0.000479 -0.000000 -0.000003 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.004061 -0.000000 -0.000000 0.000092 -0.000000 -0.000005 21 C 0.000255 -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 0.000017 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000056 0.000000 -0.000000 -0.000129 0.000000 0.000006 26 C -0.000202 -0.063725 0.003564 -0.050460 -0.003933 -0.000029 27 C 0.000004 0.002782 -0.040353 -0.007130 0.000839 0.000031 28 C 0.000000 -0.000055 0.303255 0.000843 -0.000012 0.000002 29 C 0.000000 0.002780 -0.045448 -0.000004 0.000016 0.000000 30 C -0.000001 -0.044345 0.003290 -0.000065 0.000001 0.000001 31 C -0.000030 0.286576 0.000120 0.003144 -0.001235 -0.000015 32 H 0.000000 -0.000000 -0.000000 0.000004 0.005626 -0.051115 33 H -0.000000 -0.000133 -0.000000 0.000034 -0.048907 0.003436 34 H 0.000929 0.000001 0.000000 0.288265 -0.000790 0.003558 35 H -0.001912 0.017975 0.000000 0.003606 0.000010 -0.000001 36 H -0.030649 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000036 -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 0.000046 -0.000000 0.000000 0.000146 0.000000 -0.000008 41 H 0.000000 -0.000014 -0.001023 0.015871 -0.000062 0.000010 42 H -0.000000 -0.000019 -0.001132 0.000000 0.000000 0.000000 43 H 0.000000 -0.000000 -0.000018 0.000000 -0.000000 0.000000 44 H 0.000123 0.015899 -0.000000 0.003442 -0.032901 0.003074 45 H -0.000732 0.000143 -0.000000 -0.002655 -0.031710 0.005855 46 H 0.000148 -0.000006 0.000000 0.013121 -0.000002 -0.000000 47 H 0.003088 -0.000002 -0.000000 0.000208 0.000001 0.000000 48 H -0.000259 0.000045 -0.000000 0.000040 0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.084880 -0.000000 -0.000000 0.000000 0.001397 2 F -0.000000 -0.000000 0.000000 0.000000 0.000022 -0.007925 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000077 -0.016610 -0.000000 0.000411 0.000872 -0.057573 5 N -0.077925 0.000010 0.000000 -0.116560 0.378420 0.264516 6 N -0.064371 -0.000062 -0.000000 0.484923 -0.104495 -0.052707 7 N 6.673007 0.000000 0.000000 0.464283 0.528840 0.005907 8 N 0.000000 6.917190 -0.000000 0.000000 -0.000004 -0.006720 9 N 0.000000 -0.000000 6.619135 -0.000000 -0.000000 0.000000 10 C 0.464283 0.000000 -0.000000 4.659161 -0.116105 0.008297 11 C 0.528840 -0.000004 -0.000000 -0.116105 4.680816 -0.038849 12 C 0.005907 -0.006720 0.000000 0.008297 -0.038849 5.019420 13 C 0.000028 -0.002160 -0.000000 0.000327 -0.004216 0.340126 14 C -0.000000 -0.058535 0.000000 0.000005 0.000143 -0.067354 15 C 0.000000 -0.005207 -0.000000 -0.000000 -0.000000 0.004913 16 C -0.000000 0.428681 0.000000 0.000001 -0.000010 -0.007546 17 C 0.000000 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0.002654 -0.000174 -0.000041 -0.000028 35 H 0.000002 0.000917 0.000133 0.004987 -0.003133 -0.003388 36 H -0.000000 0.000000 -0.000002 -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 0.000068 0.000000 -0.000000 41 H 0.000009 -0.000027 -0.000017 0.000057 0.000002 0.000004 42 H -0.005653 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.575400 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.578748 -0.022811 -0.000015 -0.000000 -0.000006 45 H -0.000000 -0.022811 0.554301 -0.000009 -0.000003 -0.000004 46 H 0.000000 -0.000015 -0.000009 0.555480 -0.027388 -0.024991 47 H -0.000000 -0.000000 -0.000003 -0.027388 0.593394 -0.027729 48 H -0.000001 -0.000006 -0.000004 -0.024991 -0.027729 0.572876 Mulliken charges: 1 1 S 0.264741 2 F -0.299383 3 F -0.288183 4 O -0.578624 5 N -0.259826 6 N -0.266795 7 N -0.455718 8 N -0.501062 9 N -0.443313 10 C 0.208092 11 C 0.272973 12 C -0.073939 13 C 0.276028 14 C -0.124920 15 C -0.304923 16 C 0.085596 17 C -0.344586 18 C 0.263595 19 C 0.214652 20 C 0.099777 21 C -0.125747 22 C -0.089116 23 C 0.095846 24 C -0.085273 25 C -0.112603 26 C -0.016895 27 C -0.151828 28 C 0.353086 29 C -0.141674 30 C -0.135146 31 C 0.295514 32 H 0.114729 33 H 0.128497 34 H 0.339120 35 H 0.120802 36 H 0.148532 37 H 0.099571 38 H 0.123572 39 H 0.126611 40 H 0.124697 41 H 0.152758 42 H 0.120697 43 H 0.119916 44 H 0.133231 45 H 0.146525 46 H 0.136997 47 H 0.110592 48 H 0.122805 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.264741 2 F -0.299383 3 F -0.288183 4 O -0.239504 5 N -0.259826 6 N -0.266795 7 N -0.455718 8 N -0.501062 9 N -0.443313 10 C 0.322821 11 C 0.401470 12 C 0.205817 13 C 0.276028 14 C -0.004117 15 C 0.065471 16 C 0.085596 17 C -0.196054 18 C 0.263595 19 C 0.214652 20 C 0.099777 21 C -0.026176 22 C 0.034457 23 C 0.095846 24 C 0.041338 25 C 0.012094 26 C -0.016895 27 C 0.000929 28 C 0.353086 29 C -0.020977 30 C -0.015230 31 C 0.295514 Electronic spatial extent (au): = 99736.4280 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.1170 Y= 0.1837 Z= -2.4696 Tot= 8.4863 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.3166 YY= -196.3078 ZZ= -220.4256 XY= -66.6782 XZ= -63.1929 YZ= -8.7411 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.3667 YY= 8.3755 ZZ= -15.7422 XY= -66.6782 XZ= -63.1929 YZ= -8.7411 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -260.4949 YYY= -5018.2683 ZZZ= -3705.4750 XYY= -715.3670 XXY= -1656.7610 XXZ= -1172.8546 XZZ= -747.3428 YZZ= -1571.1202 YYZ= -1204.6166 XYZ= -387.9678 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4099.3486 YYYY= -91211.9667 ZZZZ= -56025.4639 XXXY= -1969.4328 XXXZ= -2510.7644 YYYX= -8716.5635 YYYZ= -26694.7160 ZZZX= -9791.4814 ZZZY= -23880.3854 XXYY= -15891.0554 XXZZ= -10381.0903 YYZZ= -21839.1942 XXYZ= -8323.5170 YYXZ= -3558.8997 ZZXY= -4027.6674 N-N= 3.131094202855D+03 E-N=-1.046275908972D+04 KE= 1.781667309405D+03 MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sat Mar 9 18:03:37 2024. Job cpu time: 2 days 19 hours 52 minutes 28.7 seconds. Elapsed time: 0 days 16 hours 59 minutes 42.5 seconds. File lengths (MBytes): RWF= 194 Int= 0 D2E= 0 Chk= 24 Scr= 1